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_B 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 0.000 176.209 176.300 -0.151 0.000 1.140 5 M CA 0.000 55.179 55.300 -0.201 0.000 0.988 5 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 6 F N -2.138 117.811 119.950 -0.003 0.000 2.594 6 F HA -0.309 4.214 4.527 -0.007 0.000 0.577 6 F C 1.504 177.302 175.800 -0.002 0.000 0.509 6 F CA 1.651 59.650 58.000 -0.003 0.000 0.935 6 F CB -1.883 37.116 39.000 -0.002 0.000 1.720 6 F HN 0.742 nan 8.300 nan 0.000 0.260 7 E N 0.192 120.477 120.200 0.142 0.000 2.070 7 E HA -0.163 4.182 4.350 -0.007 0.000 0.197 7 E C 1.522 178.161 176.600 0.065 0.000 1.004 7 E CA 1.616 58.061 56.400 0.075 0.000 0.805 7 E CB -0.287 29.430 29.700 0.027 0.000 0.744 7 E HN 0.505 nan 8.360 nan 0.000 0.451 8 N N 0.073 118.811 118.700 0.063 0.000 2.238 8 N HA 0.138 4.874 4.740 -0.007 0.000 0.222 8 N C -0.591 174.948 175.510 0.048 0.000 1.133 8 N CA -0.118 52.959 53.050 0.045 0.000 0.854 8 N CB 0.554 39.059 38.487 0.030 0.000 1.041 8 N HN 0.094 nan 8.380 nan 0.000 0.510 9 I N 2.226 122.838 120.570 0.068 0.000 2.598 9 I HA -0.062 4.104 4.170 -0.007 0.000 0.284 9 I C 0.895 177.024 176.117 0.021 0.000 1.140 9 I CA 0.326 61.654 61.300 0.047 0.000 1.420 9 I CB 0.622 38.650 38.000 0.048 0.000 1.387 9 I HN 0.056 nan 8.210 nan 0.000 0.553 10 T N 3.911 118.471 114.554 0.010 0.000 2.889 10 T HA 0.593 4.939 4.350 -0.007 0.000 0.291 10 T C 0.287 174.982 174.700 -0.008 0.000 0.995 10 T CA -1.029 61.072 62.100 0.002 0.000 1.092 10 T CB 1.514 70.382 68.868 0.000 0.000 0.954 10 T HN 0.650 nan 8.240 nan 0.000 0.506 11 A N 2.054 124.869 122.820 -0.009 0.000 2.492 11 A HA 0.564 4.880 4.320 -0.007 0.000 0.236 11 A C 0.844 178.416 177.584 -0.020 0.000 1.078 11 A CA -0.245 51.782 52.037 -0.017 0.000 0.773 11 A CB -0.661 18.332 19.000 -0.013 0.000 1.023 11 A HN 1.478 nan 8.150 nan 0.000 0.504 12 A N 2.402 125.206 122.820 -0.026 0.000 2.310 12 A HA 0.638 4.953 4.320 -0.007 0.000 0.299 12 A C -1.820 175.748 177.584 -0.027 0.000 1.147 12 A CA -1.406 50.613 52.037 -0.030 0.000 0.818 12 A CB -0.313 18.664 19.000 -0.037 0.000 1.096 12 A HN 0.778 nan 8.150 nan 0.000 0.495 13 P HA 0.302 nan 4.420 nan 0.000 0.266 13 P C 0.084 177.367 177.300 -0.027 0.000 1.215 13 P CA 0.138 63.223 63.100 -0.025 0.000 0.763 13 P CB 0.564 32.248 31.700 -0.028 0.000 0.806 14 A N 3.680 126.488 122.820 -0.020 0.000 2.587 14 A HA -0.055 4.260 4.320 -0.007 0.000 0.235 14 A C 0.648 178.217 177.584 -0.026 0.000 1.044 14 A CA 0.166 52.192 52.037 -0.018 0.000 0.754 14 A CB -0.274 18.722 19.000 -0.007 0.000 0.968 14 A HN 0.626 nan 8.150 nan 0.000 0.509 15 D N 3.459 123.840 120.400 -0.031 0.000 2.383 15 D HA 0.129 4.765 4.640 -0.007 0.000 0.252 15 D C -0.890 175.393 176.300 -0.028 0.000 1.166 15 D CA -1.282 52.691 54.000 -0.044 0.000 0.879 15 D CB 1.052 41.822 40.800 -0.050 0.000 1.164 15 D HN 0.320 nan 8.370 nan 0.000 0.462 16 P HA -0.177 nan 4.420 nan 0.000 0.213 16 P C 1.817 179.116 177.300 -0.002 0.000 1.170 16 P CA 1.081 64.170 63.100 -0.017 0.000 0.902 16 P CB 0.267 31.950 31.700 -0.027 0.000 0.789 17 I N -1.407 119.158 120.570 -0.009 0.000 2.361 17 I HA -0.200 3.966 4.170 -0.007 0.000 0.251 17 I C 1.724 177.851 176.117 0.016 0.000 1.133 17 I CA 1.081 62.386 61.300 0.008 0.000 1.413 17 I CB -0.572 37.434 38.000 0.011 0.000 1.073 17 I HN -0.123 nan 8.210 nan 0.000 0.424 18 L N 0.316 121.544 121.223 0.008 0.000 2.629 18 L HA 0.187 4.523 4.340 -0.007 0.000 0.230 18 L C 1.924 178.807 176.870 0.021 0.000 1.151 18 L CA 0.622 55.469 54.840 0.011 0.000 0.924 18 L CB -0.460 41.599 42.059 0.001 0.000 1.137 18 L HN 0.096 nan 8.230 nan 0.000 0.457 19 G N -1.668 107.150 108.800 0.030 0.000 2.651 19 G HA2 0.012 3.967 3.960 -0.007 0.000 0.207 19 G HA3 0.012 3.967 3.960 -0.007 0.000 0.207 19 G C 1.358 176.308 174.900 0.083 0.000 1.131 19 G CA -0.140 44.987 45.100 0.044 0.000 0.816 19 G HN 0.118 nan 8.290 nan 0.000 0.534 20 L N 1.343 122.627 121.223 0.101 0.000 2.201 20 L HA 0.006 4.342 4.340 -0.007 0.000 0.212 20 L C 3.221 180.209 176.870 0.196 0.000 1.105 20 L CA 1.623 56.577 54.840 0.189 0.000 0.775 20 L CB -0.978 41.192 42.059 0.185 0.000 0.913 20 L HN 0.317 nan 8.230 nan 0.000 0.440 21 A N 0.686 123.567 122.820 0.103 0.000 1.869 21 A HA -0.282 4.034 4.320 -0.007 0.000 0.218 21 A C 1.867 179.526 177.584 0.125 0.000 1.203 21 A CA 2.420 54.506 52.037 0.082 0.000 0.638 21 A CB -0.805 18.218 19.000 0.039 0.000 0.831 21 A HN 0.437 nan 8.150 nan 0.000 0.450 22 D N -0.696 119.760 120.400 0.093 0.000 2.264 22 D HA -0.022 4.613 4.640 -0.007 0.000 0.208 22 D C 1.688 178.039 176.300 0.084 0.000 0.966 22 D CA 0.570 54.614 54.000 0.073 0.000 0.864 22 D CB -0.114 40.717 40.800 0.052 0.000 0.933 22 D HN 0.404 nan 8.370 nan 0.000 0.499 23 L N -0.566 120.746 121.223 0.148 0.000 2.313 23 L HA 0.009 4.345 4.340 -0.007 0.000 0.214 23 L C 1.671 178.643 176.870 0.170 0.000 1.119 23 L CA 0.327 55.288 54.840 0.202 0.000 0.809 23 L CB 0.035 42.277 42.059 0.304 0.000 0.933 23 L HN 0.026 nan 8.230 nan 0.000 0.449 24 F N 1.549 121.424 119.950 -0.125 0.000 2.118 24 F HA -0.101 4.422 4.527 -0.007 0.000 0.293 24 F C 1.892 177.502 175.800 -0.317 0.000 1.102 24 F CA 0.697 58.350 58.000 -0.579 0.000 1.247 24 F CB -0.040 38.618 39.000 -0.570 0.000 1.017 24 F HN -0.044 nan 8.300 nan 0.000 0.475 25 R N 0.424 120.832 120.500 -0.154 0.000 4.138 25 R HA 0.586 4.922 4.340 -0.007 0.000 0.206 25 R C -0.075 176.155 176.300 -0.116 0.000 1.667 25 R CA 0.583 56.575 56.100 -0.181 0.000 1.481 25 R CB -0.012 30.277 30.300 -0.019 0.000 1.388 25 R HN 0.293 nan 8.270 nan 0.000 0.776 26 A N 0.511 123.237 122.820 -0.157 0.000 1.782 26 A HA -0.097 4.219 4.320 -0.007 0.000 0.177 26 A C 1.289 178.833 177.584 -0.067 0.000 2.025 26 A CA 0.135 52.133 52.037 -0.064 0.000 1.604 26 A CB -0.177 18.824 19.000 0.001 0.000 1.619 26 A HN 0.457 nan 8.150 nan 0.000 0.290 27 D N 0.573 120.892 120.400 -0.135 0.000 2.077 27 D HA -0.144 4.492 4.640 -0.007 0.000 0.193 27 D C -0.009 176.216 176.300 -0.125 0.000 0.989 27 D CA 1.791 55.740 54.000 -0.086 0.000 0.831 27 D CB -0.138 40.513 40.800 -0.249 0.000 0.979 27 D HN 0.183 nan 8.370 nan 0.000 0.449 28 E N 0.158 120.172 120.200 -0.310 0.000 2.160 28 E HA -0.218 4.127 4.350 -0.007 0.000 0.180 28 E C -0.317 176.226 176.600 -0.094 0.000 1.452 28 E CA 0.519 56.782 56.400 -0.229 0.000 0.683 28 E CB -0.650 28.953 29.700 -0.160 0.000 1.072 28 E HN 0.171 nan 8.360 nan 0.000 0.332 29 R N 0.176 120.619 120.500 -0.094 0.000 3.173 29 R HA 0.571 4.906 4.340 -0.007 0.000 0.225 29 R C -1.314 174.980 176.300 -0.010 0.000 1.587 29 R CA -0.818 55.314 56.100 0.054 0.000 1.033 29 R CB -0.251 30.251 30.300 0.336 0.000 1.804 29 R HN 0.108 nan 8.270 nan 0.000 0.526 30 P HA -0.053 nan 4.420 nan 0.000 0.212 30 P C 0.158 177.451 177.300 -0.011 0.000 1.180 30 P CA 0.696 63.811 63.100 0.025 0.000 0.770 30 P CB -0.476 31.265 31.700 0.068 0.000 0.568 31 G N 0.625 109.432 108.800 0.011 0.000 3.284 31 G HA2 0.054 4.010 3.960 -0.007 0.000 0.251 31 G HA3 0.054 4.010 3.960 -0.007 0.000 0.251 31 G C 0.349 175.253 174.900 0.008 0.000 0.913 31 G CA -0.335 44.772 45.100 0.011 0.000 1.947 31 G HN 0.280 nan 8.290 nan 0.000 0.635 32 K N 0.064 120.446 120.400 -0.030 0.000 2.336 32 K HA 0.315 4.631 4.320 -0.007 0.000 0.262 32 K C -0.222 176.465 176.600 0.146 0.000 0.992 32 K CA 0.406 56.696 56.287 0.006 0.000 0.927 32 K CB 1.067 33.476 32.500 -0.151 0.000 0.956 32 K HN 0.197 nan 8.250 nan 0.000 0.495 33 I N 1.726 122.426 120.570 0.218 0.000 2.571 33 I HA 0.082 4.248 4.170 -0.007 0.000 0.286 33 I C -0.851 175.266 176.117 0.000 0.000 1.134 33 I CA -0.888 60.470 61.300 0.096 0.000 1.052 33 I CB 1.817 39.849 38.000 0.053 0.000 1.237 33 I HN 0.497 nan 8.210 nan 0.000 0.435 34 N N 6.750 125.253 118.700 -0.328 0.000 2.422 34 N HA 0.464 5.200 4.740 -0.007 0.000 0.266 34 N C -0.157 175.207 175.510 -0.243 0.000 1.007 34 N CA -0.225 52.517 53.050 -0.513 0.000 0.941 34 N CB 1.431 39.243 38.487 -1.126 0.000 1.115 34 N HN 0.637 nan 8.380 nan 0.000 0.492 35 L N 1.770 122.931 121.223 -0.103 0.000 2.906 35 L HA 0.374 4.709 4.340 -0.007 0.000 0.255 35 L C 1.543 178.413 176.870 -0.000 0.000 1.166 35 L CA -0.147 54.656 54.840 -0.061 0.000 0.977 35 L CB 0.786 42.821 42.059 -0.041 0.000 1.313 35 L HN 0.573 nan 8.230 nan 0.000 0.549 36 G N 1.006 109.799 108.800 -0.012 0.000 3.284 36 G HA2 0.184 4.140 3.960 -0.007 0.000 0.236 36 G HA3 0.184 4.140 3.960 -0.007 0.000 0.236 36 G C 0.816 175.735 174.900 0.032 0.000 1.158 36 G CA -0.293 44.827 45.100 0.033 0.000 0.774 36 G HN 0.285 nan 8.290 nan 0.000 0.545 37 I N -2.523 118.043 120.570 -0.005 0.000 2.882 37 I HA 0.585 4.751 4.170 -0.007 0.000 0.286 37 I C 0.936 177.135 176.117 0.138 0.000 1.139 37 I CA -0.252 61.044 61.300 -0.006 0.000 1.379 37 I CB 1.345 39.287 38.000 -0.097 0.000 1.410 37 I HN -0.085 nan 8.210 nan 0.000 0.594 38 G N 3.829 112.711 108.800 0.137 0.000 3.993 38 G HA2 0.477 4.433 3.960 -0.007 0.000 0.294 38 G HA3 0.477 4.433 3.960 -0.007 0.000 0.294 38 G C -0.256 174.769 174.900 0.210 0.000 1.043 38 G CA -0.011 45.288 45.100 0.332 0.000 0.839 38 G HN 0.420 nan 8.290 nan 0.000 0.516 39 V N -0.228 119.705 119.914 0.032 0.000 3.074 39 V HA 0.541 4.656 4.120 -0.007 0.000 0.314 39 V C -1.084 175.020 176.094 0.016 0.000 1.117 39 V CA -1.276 60.985 62.300 -0.065 0.000 1.014 39 V CB 2.478 34.084 31.823 -0.361 0.000 1.057 39 V HN 0.296 nan 8.190 nan 0.000 0.438 40 Y N 2.757 123.101 120.300 0.074 0.000 2.309 40 Y HA 0.524 5.069 4.550 -0.007 0.000 0.327 40 Y C 0.078 176.001 175.900 0.038 0.000 1.172 40 Y CA -0.008 58.138 58.100 0.077 0.000 1.280 40 Y CB 0.719 39.310 38.460 0.220 0.000 1.234 40 Y HN 0.488 nan 8.280 nan 0.000 0.512 41 K N 4.477 124.343 120.400 -0.889 0.000 2.422 41 K HA 0.234 4.550 4.320 -0.007 0.000 0.251 41 K C -1.223 174.871 176.600 -0.843 0.000 0.933 41 K CA -1.032 54.904 56.287 -0.586 0.000 0.798 41 K CB 1.613 33.909 32.500 -0.340 0.000 1.238 41 K HN 0.778 nan 8.250 nan 0.000 0.428 42 D N 0.673 120.851 120.400 -0.371 0.000 2.511 42 D HA -0.043 4.593 4.640 -0.007 0.000 0.276 42 D C 0.944 177.168 176.300 -0.126 0.000 1.220 42 D CA -0.289 53.606 54.000 -0.175 0.000 1.077 42 D CB 0.371 41.208 40.800 0.062 0.000 1.126 42 D HN 0.514 nan 8.370 nan 0.000 0.583 43 E N -0.919 119.255 120.200 -0.043 0.000 2.463 43 E HA -0.138 4.208 4.350 -0.007 0.000 0.201 43 E C 0.808 177.389 176.600 -0.032 0.000 1.045 43 E CA 0.969 57.349 56.400 -0.034 0.000 0.872 43 E CB -0.941 28.756 29.700 -0.005 0.000 0.797 43 E HN 0.459 nan 8.360 nan 0.000 0.538 44 T N -0.082 114.453 114.554 -0.030 0.000 3.044 44 T HA 0.303 4.649 4.350 -0.007 0.000 0.250 44 T C 1.070 175.749 174.700 -0.036 0.000 1.081 44 T CA 0.580 62.667 62.100 -0.021 0.000 1.040 44 T CB 0.286 69.150 68.868 -0.005 0.000 0.962 44 T HN 0.472 nan 8.240 nan 0.000 0.506 45 G N 2.020 110.780 108.800 -0.066 0.000 2.204 45 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.244 45 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.244 45 G C -0.196 174.664 174.900 -0.068 0.000 1.062 45 G CA -0.153 44.898 45.100 -0.081 0.000 0.798 45 G HN 0.462 nan 8.290 nan 0.000 0.496 46 K N -0.790 119.575 120.400 -0.058 0.000 2.482 46 K HA 0.664 4.979 4.320 -0.007 0.000 0.257 46 K C -0.511 176.086 176.600 -0.004 0.000 0.969 46 K CA -0.704 55.568 56.287 -0.025 0.000 0.842 46 K CB 1.675 34.177 32.500 0.004 0.000 1.359 46 K HN 0.015 nan 8.250 nan 0.000 0.441 47 T N 3.365 117.936 114.554 0.028 0.000 3.254 47 T HA 0.280 4.626 4.350 -0.007 0.000 0.385 47 T C -2.277 172.512 174.700 0.147 0.000 1.528 47 T CA -1.323 60.841 62.100 0.107 0.000 1.212 47 T CB 0.281 69.179 68.868 0.050 0.000 1.145 47 T HN 0.333 nan 8.240 nan 0.000 0.631 48 P HA 0.333 nan 4.420 nan 0.000 0.274 48 P C -0.672 176.727 177.300 0.165 0.000 1.260 48 P CA -0.661 62.523 63.100 0.141 0.000 0.793 48 P CB 0.545 32.321 31.700 0.126 0.000 1.048 49 V N 1.351 121.343 119.914 0.130 0.000 2.370 49 V HA 0.114 4.230 4.120 -0.007 0.000 0.279 49 V C 0.455 176.618 176.094 0.114 0.000 1.029 49 V CA -0.814 61.564 62.300 0.129 0.000 0.870 49 V CB 0.661 32.548 31.823 0.107 0.000 0.984 49 V HN 0.370 nan 8.190 nan 0.000 0.451 50 L N 4.555 125.852 121.223 0.122 0.000 2.543 50 L HA 0.021 4.357 4.340 -0.007 0.000 0.285 50 L C 1.782 178.707 176.870 0.091 0.000 1.236 50 L CA 1.144 56.048 54.840 0.106 0.000 0.871 50 L CB 0.514 42.650 42.059 0.128 0.000 1.121 50 L HN 0.794 nan 8.230 nan 0.000 0.501 51 T N -0.051 114.547 114.554 0.072 0.000 2.951 51 T HA -0.115 4.231 4.350 -0.007 0.000 0.268 51 T C 1.784 176.523 174.700 0.064 0.000 1.073 51 T CA 1.399 63.536 62.100 0.060 0.000 1.134 51 T CB -0.030 68.865 68.868 0.044 0.000 0.884 51 T HN 0.846 nan 8.240 nan 0.000 0.479 52 S N 1.181 116.928 115.700 0.079 0.000 2.383 52 S HA -0.052 4.413 4.470 -0.007 0.000 0.227 52 S C 2.158 176.798 174.600 0.067 0.000 1.026 52 S CA 0.626 58.875 58.200 0.081 0.000 0.981 52 S CB -0.795 62.487 63.200 0.137 0.000 0.818 52 S HN 0.300 nan 8.310 nan 0.000 0.472 53 V N 2.262 122.227 119.914 0.086 0.000 2.307 53 V HA -0.101 4.015 4.120 -0.007 0.000 0.245 53 V C 2.796 178.927 176.094 0.061 0.000 1.045 53 V CA 1.594 63.937 62.300 0.071 0.000 1.024 53 V CB -0.565 31.318 31.823 0.100 0.000 0.651 53 V HN 0.370 nan 8.190 nan 0.000 0.449 54 K N 0.363 120.805 120.400 0.071 0.000 2.063 54 K HA -0.177 4.139 4.320 -0.007 0.000 0.208 54 K C 2.160 178.798 176.600 0.063 0.000 1.048 54 K CA 1.439 57.768 56.287 0.070 0.000 0.928 54 K CB -0.341 32.197 32.500 0.064 0.000 0.713 54 K HN 0.446 nan 8.250 nan 0.000 0.442 55 K N 0.160 120.592 120.400 0.053 0.000 2.057 55 K HA -0.088 4.228 4.320 -0.007 0.000 0.207 55 K C 2.167 178.801 176.600 0.057 0.000 1.049 55 K CA 1.219 57.536 56.287 0.050 0.000 0.931 55 K CB -0.103 32.416 32.500 0.031 0.000 0.714 55 K HN 0.099 nan 8.250 nan 0.000 0.440 56 A N 1.653 124.492 122.820 0.031 0.000 1.898 56 A HA -0.173 4.143 4.320 -0.007 0.000 0.216 56 A C 1.821 179.449 177.584 0.074 0.000 1.181 56 A CA 1.312 53.359 52.037 0.017 0.000 0.620 56 A CB -0.316 18.656 19.000 -0.048 0.000 0.819 56 A HN 0.282 nan 8.150 nan 0.000 0.442 57 E N -0.840 119.398 120.200 0.062 0.000 2.265 57 E HA -0.233 4.113 4.350 -0.007 0.000 0.196 57 E C 2.115 178.785 176.600 0.118 0.000 0.996 57 E CA 1.221 57.684 56.400 0.105 0.000 0.832 57 E CB -0.072 29.720 29.700 0.152 0.000 0.756 57 E HN 0.813 nan 8.360 nan 0.000 0.491 58 Q N -0.256 119.610 119.800 0.111 0.000 2.123 58 Q HA -0.159 4.177 4.340 -0.007 0.000 0.196 58 Q C 1.891 177.954 176.000 0.105 0.000 0.958 58 Q CA 0.749 56.607 55.803 0.092 0.000 0.841 58 Q CB -0.100 28.686 28.738 0.079 0.000 0.915 58 Q HN 0.303 nan 8.270 nan 0.000 0.455 59 Y N 0.376 120.678 120.300 0.003 0.000 2.114 59 Y HA -0.297 4.250 4.550 -0.006 0.000 0.282 59 Y C 1.651 177.546 175.900 -0.007 0.000 1.165 59 Y CA 1.471 59.568 58.100 -0.005 0.000 1.148 59 Y CB -0.198 38.253 38.460 -0.014 0.000 0.972 59 Y HN 0.190 nan 8.280 nan 0.000 0.504 60 L N -0.010 121.275 121.223 0.103 0.000 2.012 60 L HA -0.257 4.079 4.340 -0.007 0.000 0.210 60 L C 2.539 179.386 176.870 -0.038 0.000 1.073 60 L CA 1.565 56.413 54.840 0.014 0.000 0.748 60 L CB -1.266 40.832 42.059 0.064 0.000 0.891 60 L HN 0.391 nan 8.230 nan 0.000 0.431 61 L N -0.773 120.452 121.223 0.002 0.000 2.012 61 L HA -0.291 4.045 4.340 -0.007 0.000 0.210 61 L C 2.441 179.276 176.870 -0.058 0.000 1.073 61 L CA 1.777 56.610 54.840 -0.011 0.000 0.748 61 L CB -0.249 41.816 42.059 0.009 0.000 0.891 61 L HN 0.431 nan 8.230 nan 0.000 0.431 62 E N -0.612 119.533 120.200 -0.093 0.000 2.208 62 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 62 E C 1.466 177.959 176.600 -0.177 0.000 0.988 62 E CA 1.260 57.587 56.400 -0.122 0.000 0.828 62 E CB 0.092 29.716 29.700 -0.126 0.000 0.763 62 E HN 0.576 nan 8.360 nan 0.000 0.478 63 N N -0.179 118.364 118.700 -0.262 0.000 2.368 63 N HA 0.027 4.762 4.740 -0.007 0.000 0.178 63 N C 0.089 175.506 175.510 -0.155 0.000 1.076 63 N CA 0.040 52.930 53.050 -0.267 0.000 0.889 63 N CB 0.551 38.743 38.487 -0.492 0.000 1.040 63 N HN 0.040 nan 8.380 nan 0.000 0.463 67 T N 0.343 114.875 114.554 -0.038 0.000 2.830 67 T HA 0.525 4.871 4.350 -0.007 0.000 0.322 67 T C -1.456 173.214 174.700 -0.049 0.000 1.501 67 T CA -0.606 61.468 62.100 -0.043 0.000 1.036 67 T CB 1.755 70.600 68.868 -0.038 0.000 1.379 67 T HN -0.043 nan 8.240 nan 0.000 0.493 68 K N 2.266 122.624 120.400 -0.070 0.000 2.537 68 K HA 0.213 4.529 4.320 -0.007 0.000 0.206 68 K C 0.618 177.135 176.600 -0.138 0.000 1.041 68 K CA -0.320 55.916 56.287 -0.085 0.000 1.090 68 K CB -0.019 32.428 32.500 -0.088 0.000 0.833 68 K HN 0.612 nan 8.250 nan 0.000 0.493 69 N N 0.623 119.250 118.700 -0.122 0.000 2.344 69 N HA -0.068 4.667 4.740 -0.007 0.000 0.236 69 N C -0.486 174.958 175.510 -0.110 0.000 1.279 69 N CA -0.085 52.869 53.050 -0.160 0.000 0.882 69 N CB 0.399 38.847 38.487 -0.064 0.000 1.110 69 N HN -0.115 nan 8.380 nan 0.000 0.436 70 Y N 1.135 121.434 120.300 -0.001 0.000 2.890 70 Y HA -0.058 4.488 4.550 -0.007 0.000 0.341 70 Y C 0.780 176.680 175.900 0.001 0.000 1.269 70 Y CA 0.351 58.452 58.100 0.001 0.000 1.517 70 Y CB 0.274 38.736 38.460 0.003 0.000 1.314 70 Y HN 0.267 nan 8.280 nan 0.000 0.622 71 L N 1.763 123.103 121.223 0.195 0.000 2.416 71 L HA 0.512 4.848 4.340 -0.007 0.000 0.262 71 L C 1.097 178.022 176.870 0.093 0.000 1.093 71 L CA -0.830 54.072 54.840 0.102 0.000 0.801 71 L CB 0.743 42.839 42.059 0.062 0.000 1.191 71 L HN 0.808 nan 8.230 nan 0.000 0.459 72 G N 0.144 108.982 108.800 0.062 0.000 2.636 72 G HA2 0.187 4.142 3.960 -0.007 0.000 0.246 72 G HA3 0.187 4.142 3.960 -0.007 0.000 0.246 72 G C 1.053 175.970 174.900 0.027 0.000 1.216 72 G CA -0.586 44.538 45.100 0.039 0.000 0.854 72 G HN 0.469 nan 8.290 nan 0.000 0.572 73 I N 1.111 121.674 120.570 -0.013 0.000 2.185 73 I HA -0.168 3.998 4.170 -0.007 0.000 0.246 73 I C 2.292 178.413 176.117 0.007 0.000 1.088 73 I CA 1.587 62.862 61.300 -0.040 0.000 1.347 73 I CB -0.900 37.033 38.000 -0.113 0.000 1.041 73 I HN 0.646 nan 8.210 nan 0.000 0.415 74 D N 0.057 120.481 120.400 0.041 0.000 2.349 74 D HA 0.186 4.822 4.640 -0.007 0.000 0.224 74 D C 1.263 177.646 176.300 0.138 0.000 1.029 74 D CA 0.854 54.932 54.000 0.129 0.000 0.879 74 D CB -0.076 40.889 40.800 0.276 0.000 0.906 74 D HN 0.400 nan 8.370 nan 0.000 0.528 75 G N 0.922 109.774 108.800 0.086 0.000 2.568 75 G HA2 -0.224 3.731 3.960 -0.007 0.000 0.222 75 G HA3 -0.224 3.731 3.960 -0.007 0.000 0.222 75 G C -0.349 174.585 174.900 0.057 0.000 1.321 75 G CA -0.308 44.819 45.100 0.046 0.000 0.893 75 G HN 0.304 nan 8.290 nan 0.000 0.569 76 I N 2.297 122.883 120.570 0.026 0.000 2.517 76 I HA 0.145 4.311 4.170 -0.007 0.000 0.285 76 I C -1.053 175.135 176.117 0.120 0.000 1.106 76 I CA -1.381 59.952 61.300 0.055 0.000 1.402 76 I CB 1.236 39.248 38.000 0.021 0.000 1.399 76 I HN 0.275 nan 8.210 nan 0.000 0.535 77 P HA -0.175 nan 4.420 nan 0.000 0.215 77 P C 1.325 178.668 177.300 0.072 0.000 1.157 77 P CA 1.167 64.316 63.100 0.082 0.000 0.868 77 P CB 0.178 31.912 31.700 0.056 0.000 0.788 78 E N -1.572 118.662 120.200 0.057 0.000 2.118 78 E HA -0.199 4.146 4.350 -0.007 0.000 0.195 78 E C 1.875 178.489 176.600 0.024 0.000 0.992 78 E CA 0.968 57.383 56.400 0.025 0.000 0.804 78 E CB -0.643 29.063 29.700 0.010 0.000 0.741 78 E HN 0.258 nan 8.360 nan 0.000 0.458 79 F N 1.091 120.993 119.950 -0.080 0.000 2.102 79 F HA -0.110 4.413 4.527 -0.006 0.000 0.298 79 F C 2.238 178.005 175.800 -0.056 0.000 1.105 79 F CA 1.882 59.813 58.000 -0.116 0.000 1.239 79 F CB -0.565 38.360 39.000 -0.124 0.000 0.991 79 F HN -0.030 nan 8.300 nan 0.000 0.474 80 G N -0.057 108.816 108.800 0.122 0.000 2.440 80 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.218 80 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.218 80 G C 1.784 176.657 174.900 -0.046 0.000 1.154 80 G CA 0.884 46.015 45.100 0.052 0.000 0.767 80 G HN 0.319 nan 8.290 nan 0.000 0.552 81 R N -0.912 119.564 120.500 -0.040 0.000 2.090 81 R HA 0.068 4.404 4.340 -0.007 0.000 0.228 81 R C 2.669 178.922 176.300 -0.079 0.000 1.110 81 R CA 1.002 57.077 56.100 -0.041 0.000 0.973 81 R CB -0.599 29.689 30.300 -0.020 0.000 0.869 81 R HN 0.367 nan 8.270 nan 0.000 0.440 82 C N -0.276 118.941 119.300 -0.138 0.000 2.453 82 C HA -0.084 4.372 4.460 -0.007 0.000 0.277 82 C C 2.557 177.438 174.990 -0.183 0.000 1.262 82 C CA 1.194 60.114 59.018 -0.163 0.000 1.718 82 C CB -0.744 26.859 27.740 -0.230 0.000 2.031 82 C HN 0.550 nan 8.230 nan 0.000 0.480 83 T N 0.474 114.858 114.554 -0.285 0.000 2.635 83 T HA -0.267 4.079 4.350 -0.007 0.000 0.267 83 T C 1.785 176.377 174.700 -0.181 0.000 1.040 83 T CA 1.637 63.596 62.100 -0.235 0.000 1.156 83 T CB -0.416 68.268 68.868 -0.306 0.000 0.863 83 T HN 0.631 nan 8.240 nan 0.000 0.430 84 Q N 0.387 120.114 119.800 -0.122 0.000 2.152 84 Q HA -0.180 4.156 4.340 -0.007 0.000 0.206 84 Q C 2.389 178.371 176.000 -0.029 0.000 0.985 84 Q CA 1.517 57.292 55.803 -0.046 0.000 0.863 84 Q CB -0.144 28.646 28.738 0.087 0.000 0.904 84 Q HN 0.628 nan 8.270 nan 0.000 0.422 85 E N 0.131 120.314 120.200 -0.029 0.000 2.107 85 E HA -0.108 4.238 4.350 -0.007 0.000 0.191 85 E C 1.995 178.574 176.600 -0.035 0.000 0.982 85 E CA 0.432 56.829 56.400 -0.004 0.000 0.809 85 E CB 0.077 29.773 29.700 -0.006 0.000 0.756 85 E HN 0.306 nan 8.360 nan 0.000 0.459 86 L N 0.417 121.597 121.223 -0.071 0.000 2.017 86 L HA -0.206 4.130 4.340 -0.007 0.000 0.208 86 L C 2.119 178.913 176.870 -0.127 0.000 1.073 86 L CA 0.663 55.465 54.840 -0.064 0.000 0.745 86 L CB -0.161 41.867 42.059 -0.051 0.000 0.894 86 L HN 0.219 nan 8.230 nan 0.000 0.432 87 L N -1.099 119.961 121.223 -0.271 0.000 1.988 87 L HA -0.165 4.171 4.340 -0.007 0.000 0.207 87 L C 2.165 178.779 176.870 -0.427 0.000 1.071 87 L CA 1.960 56.531 54.840 -0.447 0.000 0.744 87 L CB -1.220 40.278 42.059 -0.936 0.000 0.893 87 L HN 0.101 nan 8.230 nan 0.000 0.433 88 F N -0.541 119.395 119.950 -0.024 0.000 2.754 88 F HA 0.493 5.016 4.527 -0.007 0.000 0.297 88 F C 1.337 177.122 175.800 -0.026 0.000 1.122 88 F CA 0.039 58.018 58.000 -0.035 0.000 1.400 88 F CB -0.718 38.260 39.000 -0.037 0.000 1.117 88 F HN 0.159 nan 8.300 nan 0.000 0.587 89 G N 0.917 109.787 108.800 0.117 0.000 2.712 89 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.686 89 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.686 89 G C 0.747 175.689 174.900 0.069 0.000 1.181 89 G CA -0.350 44.795 45.100 0.074 0.000 0.762 89 G HN 0.354 nan 8.290 nan 0.000 0.641 90 K N 0.174 120.598 120.400 0.040 0.000 2.097 90 K HA -0.130 4.186 4.320 -0.007 0.000 0.214 90 K C 1.895 178.512 176.600 0.028 0.000 1.052 90 K CA 2.363 58.667 56.287 0.029 0.000 0.932 90 K CB -0.167 32.344 32.500 0.018 0.000 0.716 90 K HN 1.451 nan 8.250 nan 0.000 0.455 91 G N 1.046 109.862 108.800 0.026 0.000 3.575 91 G HA2 0.053 4.009 3.960 -0.007 0.000 0.273 91 G HA3 0.053 4.009 3.960 -0.007 0.000 0.273 91 G C -0.300 174.609 174.900 0.015 0.000 1.053 91 G CA -0.264 44.846 45.100 0.017 0.000 0.803 91 G HN 0.338 nan 8.290 nan 0.000 0.528 92 S N 0.014 115.733 115.700 0.032 0.000 2.553 92 S HA 0.236 4.701 4.470 -0.007 0.000 0.293 92 S C 1.938 176.523 174.600 -0.025 0.000 1.296 92 S CA 0.460 58.669 58.200 0.014 0.000 1.046 92 S CB 0.854 64.087 63.200 0.055 0.000 0.810 92 S HN 0.615 nan 8.310 nan 0.000 0.505 93 A N 4.942 127.732 122.820 -0.051 0.000 1.968 93 A HA 0.058 4.373 4.320 -0.007 0.000 0.217 93 A C 2.113 179.640 177.584 -0.095 0.000 1.169 93 A CA 1.088 53.088 52.037 -0.060 0.000 0.638 93 A CB -0.628 18.337 19.000 -0.058 0.000 0.812 93 A HN 0.873 nan 8.150 nan 0.000 0.446 94 L N -0.638 120.483 121.223 -0.170 0.000 2.187 94 L HA -0.197 4.139 4.340 -0.007 0.000 0.213 94 L C 2.294 179.069 176.870 -0.158 0.000 1.100 94 L CA 1.211 55.900 54.840 -0.252 0.000 0.765 94 L CB -0.643 41.057 42.059 -0.599 0.000 0.904 94 L HN 0.422 nan 8.230 nan 0.000 0.437 95 I N -0.716 119.803 120.570 -0.086 0.000 2.429 95 I HA -0.145 4.021 4.170 -0.007 0.000 0.247 95 I C 2.123 178.223 176.117 -0.030 0.000 1.099 95 I CA 0.570 61.853 61.300 -0.028 0.000 1.422 95 I CB -0.359 37.655 38.000 0.023 0.000 1.112 95 I HN 0.226 nan 8.210 nan 0.000 0.430 96 N N 1.149 119.832 118.700 -0.028 0.000 2.149 96 N HA -0.180 4.556 4.740 -0.007 0.000 0.188 96 N C 1.105 176.598 175.510 -0.027 0.000 1.019 96 N CA 1.411 54.448 53.050 -0.022 0.000 0.857 96 N CB -0.420 38.057 38.487 -0.018 0.000 0.997 96 N HN 0.301 nan 8.380 nan 0.000 0.426 97 D N 0.774 121.151 120.400 -0.039 0.000 2.349 97 D HA 0.007 4.643 4.640 -0.007 0.000 0.224 97 D C 0.109 176.387 176.300 -0.038 0.000 1.029 97 D CA 0.238 54.216 54.000 -0.037 0.000 0.879 97 D CB 0.038 40.812 40.800 -0.044 0.000 0.906 97 D HN -0.064 nan 8.370 nan 0.000 0.528 98 K N -0.095 120.279 120.400 -0.042 0.000 3.257 98 K HA -0.246 4.070 4.320 -0.007 0.000 0.270 98 K C 0.769 177.337 176.600 -0.054 0.000 0.984 98 K CA 0.203 56.464 56.287 -0.044 0.000 0.739 98 K CB -1.382 31.100 32.500 -0.029 0.000 1.351 98 K HN 0.305 nan 8.250 nan 0.000 0.463 99 R N -0.660 119.795 120.500 -0.074 0.000 2.312 99 R HA 0.187 4.523 4.340 -0.007 0.000 0.205 99 R C 0.370 176.614 176.300 -0.093 0.000 0.904 99 R CA 0.842 56.895 56.100 -0.078 0.000 1.052 99 R CB 0.583 30.826 30.300 -0.096 0.000 1.014 99 R HN 0.326 nan 8.270 nan 0.000 0.503 100 A N 0.561 123.318 122.820 -0.104 0.000 2.386 100 A HA 0.697 5.013 4.320 -0.007 0.000 0.311 100 A C -1.102 176.387 177.584 -0.158 0.000 1.068 100 A CA -0.842 51.138 52.037 -0.095 0.000 0.743 100 A CB 1.275 20.261 19.000 -0.023 0.000 1.258 100 A HN 0.017 nan 8.150 nan 0.000 0.429 101 R N 1.080 121.408 120.500 -0.287 0.000 2.513 101 R HA 0.640 4.975 4.340 -0.007 0.000 0.301 101 R C -1.148 174.843 176.300 -0.514 0.000 0.968 101 R CA -0.423 55.303 56.100 -0.623 0.000 0.872 101 R CB 1.471 30.957 30.300 -1.357 0.000 1.177 101 R HN 0.688 nan 8.270 nan 0.000 0.444 102 T N 1.374 115.753 114.554 -0.291 0.000 2.797 102 T HA 0.646 4.992 4.350 -0.007 0.000 0.279 102 T C -0.484 174.352 174.700 0.226 0.000 0.991 102 T CA -0.524 61.576 62.100 0.000 0.000 0.979 102 T CB 1.676 70.569 68.868 0.042 0.000 0.943 102 T HN 0.575 nan 8.240 nan 0.000 0.444 103 A N 3.351 126.381 122.820 0.350 0.000 2.288 103 A HA 0.563 4.879 4.320 -0.007 0.000 0.320 103 A C 0.135 177.882 177.584 0.272 0.000 1.217 103 A CA -0.734 51.521 52.037 0.363 0.000 0.840 103 A CB 0.679 19.864 19.000 0.308 0.000 1.179 103 A HN 0.823 nan 8.150 nan 0.000 0.504 104 Q N 1.482 121.419 119.800 0.228 0.000 2.392 104 Q HA 0.415 4.751 4.340 -0.007 0.000 0.262 104 Q C -0.484 175.566 176.000 0.083 0.000 1.003 104 Q CA 0.561 56.436 55.803 0.120 0.000 0.888 104 Q CB 0.565 29.229 28.738 -0.123 0.000 1.260 104 Q HN 0.662 nan 8.270 nan 0.000 0.435 105 T N 2.860 117.429 114.554 0.025 0.000 2.843 105 T HA 0.460 4.805 4.350 -0.007 0.000 0.302 105 T C -2.782 171.843 174.700 -0.125 0.000 1.232 105 T CA -1.369 60.735 62.100 0.007 0.000 1.009 105 T CB 1.709 70.634 68.868 0.094 0.000 1.254 105 T HN 0.531 nan 8.240 nan 0.000 0.504 106 P HA 0.408 nan 4.420 nan 0.000 0.247 106 P C 0.222 177.453 177.300 -0.114 0.000 1.756 106 P CA 0.309 63.261 63.100 -0.247 0.000 1.117 106 P CB -0.354 31.092 31.700 -0.422 0.000 1.869 107 G N 2.442 111.207 108.800 -0.058 0.000 2.730 107 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.686 107 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.686 107 G C 0.870 175.764 174.900 -0.010 0.000 1.343 107 G CA -0.542 44.546 45.100 -0.021 0.000 0.826 107 G HN 0.420 nan 8.290 nan 0.000 0.582 108 G N -0.874 107.905 108.800 -0.035 0.000 2.432 108 G HA2 0.038 3.994 3.960 -0.007 0.000 0.219 108 G HA3 0.038 3.994 3.960 -0.007 0.000 0.219 108 G C 1.851 176.760 174.900 0.015 0.000 1.135 108 G CA 2.350 47.424 45.100 -0.044 0.000 0.767 108 G HN 1.331 nan 8.290 nan 0.000 0.550 109 T N 0.917 115.499 114.554 0.047 0.000 2.833 109 T HA -0.032 4.313 4.350 -0.007 0.000 0.269 109 T C 2.457 177.202 174.700 0.075 0.000 1.054 109 T CA 1.282 63.463 62.100 0.136 0.000 1.135 109 T CB -0.358 68.632 68.868 0.203 0.000 0.869 109 T HN 0.347 nan 8.240 nan 0.000 0.466 110 G N 0.799 109.623 108.800 0.039 0.000 2.443 110 G HA2 0.071 4.027 3.960 -0.007 0.000 0.219 110 G HA3 0.071 4.027 3.960 -0.007 0.000 0.219 110 G C 1.733 176.682 174.900 0.082 0.000 1.131 110 G CA 0.722 45.843 45.100 0.035 0.000 0.775 110 G HN 0.572 nan 8.290 nan 0.000 0.547 111 A N 0.338 123.205 122.820 0.079 0.000 1.929 111 A HA 0.182 4.498 4.320 -0.007 0.000 0.216 111 A C 2.284 179.937 177.584 0.114 0.000 1.176 111 A CA 1.008 53.108 52.037 0.105 0.000 0.628 111 A CB -0.309 18.747 19.000 0.093 0.000 0.816 111 A HN 0.278 nan 8.150 nan 0.000 0.444 112 L N -0.272 121.009 121.223 0.097 0.000 1.994 112 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 112 L C 2.513 179.382 176.870 -0.002 0.000 1.071 112 L CA 2.150 57.034 54.840 0.073 0.000 0.745 112 L CB -1.073 41.019 42.059 0.054 0.000 0.892 112 L HN 0.453 nan 8.230 nan 0.000 0.431 113 R N -0.101 120.388 120.500 -0.017 0.000 2.091 113 R HA -0.152 4.184 4.340 -0.007 0.000 0.238 113 R C 2.242 178.585 176.300 0.072 0.000 1.136 113 R CA 2.132 58.224 56.100 -0.012 0.000 0.959 113 R CB -1.033 29.273 30.300 0.010 0.000 0.856 113 R HN 0.370 nan 8.270 nan 0.000 0.437 114 V N -1.191 118.792 119.914 0.115 0.000 2.667 114 V HA 0.103 4.219 4.120 -0.007 0.000 0.252 114 V C 2.005 178.211 176.094 0.187 0.000 1.065 114 V CA 1.589 63.973 62.300 0.139 0.000 1.083 114 V CB -0.715 31.187 31.823 0.132 0.000 0.692 114 V HN 0.324 nan 8.190 nan 0.000 0.468 115 A N 0.750 123.686 122.820 0.193 0.000 1.898 115 A HA 0.114 4.430 4.320 -0.007 0.000 0.216 115 A C 2.519 180.315 177.584 0.353 0.000 1.181 115 A CA 2.192 54.389 52.037 0.268 0.000 0.620 115 A CB -1.087 18.069 19.000 0.260 0.000 0.819 115 A HN 1.001 nan 8.150 nan 0.000 0.442 116 A N -0.134 122.854 122.820 0.281 0.000 1.898 116 A HA -0.162 4.154 4.320 -0.007 0.000 0.216 116 A C 1.792 179.499 177.584 0.206 0.000 1.181 116 A CA 1.789 53.994 52.037 0.280 0.000 0.620 116 A CB -0.482 18.636 19.000 0.196 0.000 0.819 116 A HN 0.460 nan 8.150 nan 0.000 0.442 117 D N -1.236 119.265 120.400 0.170 0.000 2.183 117 D HA -0.078 4.558 4.640 -0.007 0.000 0.203 117 D C 1.630 178.018 176.300 0.147 0.000 0.969 117 D CA 1.138 55.212 54.000 0.123 0.000 0.842 117 D CB -0.338 40.519 40.800 0.095 0.000 0.957 117 D HN 0.511 nan 8.370 nan 0.000 0.484 118 F N 1.497 121.485 119.950 0.063 0.000 2.075 118 F HA -0.195 4.328 4.527 -0.007 0.000 0.297 118 F C 1.989 177.834 175.800 0.074 0.000 1.113 118 F CA 0.942 58.978 58.000 0.061 0.000 1.218 118 F CB -0.382 38.663 39.000 0.076 0.000 0.984 118 F HN -0.176 nan 8.300 nan 0.000 0.472 119 L N 1.188 122.424 121.223 0.022 0.000 2.013 119 L HA -0.172 4.163 4.340 -0.007 0.000 0.212 119 L C 2.731 179.535 176.870 -0.110 0.000 1.073 119 L CA 2.072 56.852 54.840 -0.101 0.000 0.753 119 L CB -1.864 40.295 42.059 0.167 0.000 0.890 119 L HN 0.360 nan 8.230 nan 0.000 0.432 120 A N -1.523 121.291 122.820 -0.011 0.000 2.067 120 A HA -0.178 4.138 4.320 -0.007 0.000 0.219 120 A C 2.235 179.789 177.584 -0.049 0.000 1.158 120 A CA 1.564 53.595 52.037 -0.009 0.000 0.661 120 A CB -0.290 18.730 19.000 0.033 0.000 0.801 120 A HN 0.463 nan 8.150 nan 0.000 0.452 121 K N -0.814 119.533 120.400 -0.088 0.000 2.335 121 K HA 0.137 4.452 4.320 -0.007 0.000 0.195 121 K C 0.366 176.888 176.600 -0.130 0.000 1.058 121 K CA 0.498 56.735 56.287 -0.083 0.000 0.988 121 K CB 0.293 32.765 32.500 -0.047 0.000 0.880 121 K HN 0.329 nan 8.250 nan 0.000 0.513 122 N N 0.651 119.196 118.700 -0.259 0.000 2.282 122 N HA 0.098 4.833 4.740 -0.007 0.000 0.240 122 N C -0.609 174.751 175.510 -0.251 0.000 1.182 122 N CA 0.230 53.120 53.050 -0.267 0.000 0.874 122 N CB 1.519 39.762 38.487 -0.407 0.000 1.126 122 N HN -0.059 nan 8.380 nan 0.000 0.516 123 T N -1.035 113.406 114.554 -0.187 0.000 2.762 123 T HA 0.198 4.544 4.350 -0.007 0.000 0.301 123 T C 0.144 174.814 174.700 -0.050 0.000 1.299 123 T CA -0.339 61.691 62.100 -0.116 0.000 1.005 123 T CB 1.546 70.317 68.868 -0.161 0.000 1.377 123 T HN -0.189 nan 8.240 nan 0.000 0.504 124 S N 0.600 116.294 115.700 -0.011 0.000 2.614 124 S HA 0.215 4.681 4.470 -0.007 0.000 0.230 124 S C 0.543 175.159 174.600 0.026 0.000 0.952 124 S CA -0.271 57.935 58.200 0.010 0.000 0.949 124 S CB -0.027 63.188 63.200 0.025 0.000 0.786 124 S HN 0.475 nan 8.310 nan 0.000 0.478 125 V N 2.897 122.825 119.914 0.023 0.000 2.637 125 V HA 0.221 4.337 4.120 -0.007 0.000 0.296 125 V C 0.458 176.569 176.094 0.028 0.000 1.046 125 V CA 0.369 62.693 62.300 0.040 0.000 1.066 125 V CB 0.692 32.543 31.823 0.047 0.000 0.968 125 V HN 0.310 nan 8.190 nan 0.000 0.483 134 W N 5.744 126.886 121.300 -0.263 0.000 2.338 134 W HA 0.719 5.374 4.660 -0.007 0.000 0.307 134 W C 0.246 176.690 176.519 -0.126 0.000 1.167 134 W CA -0.074 57.182 57.345 -0.148 0.000 1.208 134 W CB 1.731 31.114 29.460 -0.128 0.000 1.228 134 W HN 0.845 nan 8.180 nan 0.000 0.499 135 V N 1.309 121.179 119.914 -0.074 0.000 2.769 135 V HA 0.735 4.851 4.120 -0.007 0.000 0.312 135 V C 0.313 176.027 176.094 -0.633 0.000 1.061 135 V CA -1.170 60.988 62.300 -0.235 0.000 0.931 135 V CB 1.102 32.834 31.823 -0.151 0.000 1.010 135 V HN 0.568 nan 8.190 nan 0.000 0.433 136 S N 2.827 117.956 115.700 -0.952 0.000 2.587 136 S HA 0.189 4.655 4.470 -0.007 0.000 0.260 136 S C 0.081 174.444 174.600 -0.394 0.000 1.353 136 S CA -0.128 57.397 58.200 -1.124 0.000 0.995 136 S CB 0.284 63.029 63.200 -0.759 0.000 0.912 136 S HN 1.259 nan 8.310 nan 0.000 0.568 137 N N 1.780 120.365 118.700 -0.192 0.000 2.491 137 N HA 0.362 5.097 4.740 -0.007 0.000 0.274 137 N C -2.992 172.593 175.510 0.125 0.000 1.023 137 N CA -1.756 51.292 53.050 -0.003 0.000 0.902 137 N CB 1.963 40.468 38.487 0.030 0.000 1.267 137 N HN 0.482 nan 8.380 nan 0.000 0.503 138 P HA 0.300 nan 4.420 nan 0.000 0.279 138 P C -0.752 176.611 177.300 0.104 0.000 1.276 138 P CA -0.287 62.886 63.100 0.122 0.000 0.801 138 P CB 1.768 33.582 31.700 0.190 0.000 1.127 139 S N -1.341 114.420 115.700 0.100 0.000 2.688 139 S HA 0.378 4.843 4.470 -0.007 0.000 0.275 139 S C -1.878 172.836 174.600 0.190 0.000 1.175 139 S CA -0.699 57.598 58.200 0.161 0.000 0.818 139 S CB 0.120 63.495 63.200 0.292 0.000 1.157 139 S HN 0.447 nan 8.310 nan 0.000 0.482 140 W N 3.894 125.196 121.300 0.003 0.000 2.505 140 W HA 0.305 4.962 4.660 -0.006 0.000 0.332 140 W C -2.174 174.261 176.519 -0.141 0.000 1.434 140 W CA -1.340 55.901 57.345 -0.172 0.000 1.320 140 W CB 0.109 29.328 29.460 -0.402 0.000 1.363 140 W HN 0.556 nan 8.180 nan 0.000 0.565 141 P HA -0.290 nan 4.420 nan 0.000 0.217 141 P C 1.228 178.239 177.300 -0.481 0.000 1.148 141 P CA 1.990 64.908 63.100 -0.304 0.000 0.834 141 P CB 0.224 31.765 31.700 -0.266 0.000 0.783 142 N N -1.813 116.262 118.700 -1.042 0.000 2.515 142 N HA -0.098 4.638 4.740 -0.007 0.000 0.185 142 N C 1.444 176.598 175.510 -0.593 0.000 1.109 142 N CA 0.575 53.008 53.050 -1.028 0.000 0.903 142 N CB -0.601 36.868 38.487 -1.695 0.000 0.969 142 N HN 0.301 nan 8.380 nan 0.000 0.450 143 H N -0.793 118.110 119.070 -0.278 0.000 2.389 143 H HA -0.039 4.513 4.556 -0.007 0.000 0.299 143 H C 1.887 177.307 175.328 0.154 0.000 1.081 143 H CA 1.076 57.172 56.048 0.079 0.000 1.345 143 H CB 0.315 30.243 29.762 0.277 0.000 1.393 143 H HN 0.153 nan 8.280 nan 0.000 0.520 144 K N 0.379 120.876 120.400 0.162 0.000 2.057 144 K HA -0.095 4.221 4.320 -0.007 0.000 0.206 144 K C 2.214 178.839 176.600 0.042 0.000 1.050 144 K CA 1.354 57.711 56.287 0.115 0.000 0.935 144 K CB 0.189 32.700 32.500 0.019 0.000 0.715 144 K HN 0.082 nan 8.250 nan 0.000 0.439 145 S N 0.501 116.162 115.700 -0.065 0.000 2.355 145 S HA -0.140 4.326 4.470 -0.007 0.000 0.222 145 S C 1.977 176.508 174.600 -0.115 0.000 1.031 145 S CA 1.302 59.442 58.200 -0.100 0.000 0.993 145 S CB -0.306 62.798 63.200 -0.159 0.000 0.859 145 S HN 0.409 nan 8.310 nan 0.000 0.453 146 V N 0.643 120.436 119.914 -0.200 0.000 2.358 146 V HA -0.113 4.003 4.120 -0.007 0.000 0.246 146 V C 1.828 177.745 176.094 -0.294 0.000 1.047 146 V CA 1.687 63.819 62.300 -0.281 0.000 1.035 146 V CB -0.990 30.618 31.823 -0.360 0.000 0.658 146 V HN 0.370 nan 8.190 nan 0.000 0.452 147 F N 1.634 121.594 119.950 0.017 0.000 2.234 147 F HA 0.011 4.534 4.527 -0.007 0.000 0.299 147 F C 2.325 178.118 175.800 -0.012 0.000 1.087 147 F CA 2.044 60.048 58.000 0.006 0.000 1.340 147 F CB -1.121 37.872 39.000 -0.010 0.000 1.031 147 F HN 0.258 nan 8.300 nan 0.000 0.500 148 N N -0.347 118.417 118.700 0.108 0.000 2.171 148 N HA -0.160 4.575 4.740 -0.007 0.000 0.184 148 N C 1.952 177.475 175.510 0.021 0.000 1.021 148 N CA 1.200 54.280 53.050 0.049 0.000 0.854 148 N CB -0.192 38.303 38.487 0.013 0.000 0.994 148 N HN 0.206 nan 8.380 nan 0.000 0.426 149 S N 0.260 115.956 115.700 -0.006 0.000 2.493 149 S HA -0.031 4.435 4.470 -0.007 0.000 0.243 149 S C 1.594 176.197 174.600 0.005 0.000 0.991 149 S CA 0.854 59.047 58.200 -0.012 0.000 0.957 149 S CB -0.098 63.083 63.200 -0.033 0.000 0.756 149 S HN 0.324 nan 8.310 nan 0.000 0.521 150 A N 0.202 123.037 122.820 0.025 0.000 2.308 150 A HA 0.630 4.946 4.320 -0.007 0.000 0.217 150 A C 1.616 179.228 177.584 0.046 0.000 1.216 150 A CA 0.357 52.419 52.037 0.043 0.000 0.864 150 A CB -0.706 18.338 19.000 0.073 0.000 0.902 150 A HN 1.519 nan 8.150 nan 0.000 0.499 151 G N -1.521 107.302 108.800 0.040 0.000 2.141 151 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.242 151 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.242 151 G C -0.090 174.829 174.900 0.031 0.000 0.982 151 G CA 0.356 45.473 45.100 0.028 0.000 0.662 151 G HN 0.320 nan 8.290 nan 0.000 0.527 155 V N 0.421 120.228 119.914 -0.177 0.000 2.495 155 V HA 0.783 4.898 4.120 -0.007 0.000 0.298 155 V C -0.680 175.198 176.094 -0.361 0.000 1.031 155 V CA -0.514 61.627 62.300 -0.265 0.000 0.871 155 V CB 1.515 33.257 31.823 -0.135 0.000 0.988 155 V HN 0.723 nan 8.190 nan 0.000 0.432 156 R N 3.291 123.423 120.500 -0.612 0.000 2.873 156 R HA 0.659 4.995 4.340 -0.007 0.000 0.264 156 R C -0.946 175.074 176.300 -0.466 0.000 1.026 156 R CA -0.687 54.961 56.100 -0.754 0.000 1.002 156 R CB 2.409 31.687 30.300 -1.703 0.000 1.174 156 R HN 0.889 nan 8.270 nan 0.000 0.488 157 E N 1.280 121.350 120.200 -0.217 0.000 2.210 157 E HA 0.253 4.599 4.350 -0.007 0.000 0.266 157 E C -1.166 175.596 176.600 0.270 0.000 0.883 157 E CA -0.667 55.730 56.400 -0.006 0.000 0.761 157 E CB 1.804 31.476 29.700 -0.046 0.000 1.156 157 E HN 0.420 nan 8.360 nan 0.000 0.412 158 Y N 0.331 120.773 120.300 0.237 0.000 2.453 158 Y HA 0.754 5.299 4.550 -0.007 0.000 0.326 158 Y C -0.000 176.000 175.900 0.167 0.000 1.186 158 Y CA -1.422 56.803 58.100 0.208 0.000 1.200 158 Y CB 0.654 39.191 38.460 0.129 0.000 1.247 158 Y HN 0.465 nan 8.280 nan 0.000 0.482 159 A N 1.605 124.628 122.820 0.338 0.000 2.332 159 A HA 0.434 4.750 4.320 -0.007 0.000 0.258 159 A C -0.732 177.075 177.584 0.371 0.000 1.087 159 A CA 0.075 52.264 52.037 0.253 0.000 0.802 159 A CB 0.086 19.188 19.000 0.170 0.000 1.042 159 A HN 1.044 nan 8.150 nan 0.000 0.489 160 Y N -0.341 120.031 120.300 0.121 0.000 3.042 160 Y HA 0.191 4.737 4.550 -0.008 0.000 0.230 160 Y C -0.263 175.699 175.900 0.103 0.000 1.107 160 Y CA 0.082 58.246 58.100 0.107 0.000 1.346 160 Y CB 0.000 38.467 38.460 0.011 0.000 1.421 160 Y HN 0.677 nan 8.280 nan 0.000 0.438 161 Y N 2.696 123.059 120.300 0.105 0.000 2.320 161 Y HA 0.412 4.957 4.550 -0.008 0.000 0.324 161 Y C -0.512 175.386 175.900 -0.004 0.000 1.190 161 Y CA -0.812 57.302 58.100 0.023 0.000 1.215 161 Y CB 0.825 39.367 38.460 0.136 0.000 1.221 161 Y HN 0.086 nan 8.280 nan 0.000 0.486 162 D N 4.693 124.650 120.400 -0.738 0.000 2.485 162 D HA 0.277 4.913 4.640 -0.007 0.000 0.221 162 D C 0.657 176.334 176.300 -1.038 0.000 1.112 162 D CA 0.267 53.882 54.000 -0.642 0.000 0.911 162 D CB 1.040 41.565 40.800 -0.459 0.000 1.019 162 D HN 0.835 nan 8.370 nan 0.000 0.516 163 A N 3.793 126.206 122.820 -0.678 0.000 2.032 163 A HA -0.212 4.104 4.320 -0.007 0.000 0.221 163 A C 1.821 179.109 177.584 -0.493 0.000 1.165 163 A CA 1.423 53.215 52.037 -0.409 0.000 0.645 163 A CB -0.073 18.881 19.000 -0.077 0.000 0.807 163 A HN 0.616 nan 8.150 nan 0.000 0.453 164 E N -0.450 119.464 120.200 -0.476 0.000 2.024 164 E HA -0.059 4.287 4.350 -0.007 0.000 0.190 164 E C 1.311 177.532 176.600 -0.631 0.000 0.974 164 E CA 0.808 56.944 56.400 -0.440 0.000 0.810 164 E CB -0.217 29.324 29.700 -0.265 0.000 0.775 164 E HN 0.573 nan 8.360 nan 0.000 0.453 165 N N 0.595 118.988 118.700 -0.512 0.000 2.515 165 N HA -0.067 4.669 4.740 -0.007 0.000 0.185 165 N C -0.484 174.790 175.510 -0.394 0.000 1.109 165 N CA 0.518 53.334 53.050 -0.391 0.000 0.903 165 N CB 0.156 38.506 38.487 -0.229 0.000 0.969 165 N HN 0.272 nan 8.380 nan 0.000 0.450 166 H N -0.414 118.382 119.070 -0.456 0.000 2.826 166 H HA -0.110 4.442 4.556 -0.007 0.000 0.306 166 H C -0.175 175.052 175.328 -0.169 0.000 1.235 166 H CA 1.021 56.814 56.048 -0.425 0.000 1.150 166 H CB -2.155 27.107 29.762 -0.832 0.000 1.409 166 H HN 0.207 nan 8.280 nan 0.000 0.420 167 T N -0.680 113.754 114.554 -0.201 0.000 2.654 167 T HA 0.459 4.805 4.350 -0.007 0.000 0.289 167 T C 0.490 175.086 174.700 -0.174 0.000 1.062 167 T CA -0.989 61.053 62.100 -0.097 0.000 1.041 167 T CB 2.275 71.082 68.868 -0.101 0.000 1.417 167 T HN 0.156 nan 8.240 nan 0.000 0.510 168 L N 2.385 123.488 121.223 -0.200 0.000 2.283 168 L HA 0.276 4.612 4.340 -0.007 0.000 0.287 168 L C -0.469 176.284 176.870 -0.196 0.000 1.073 168 L CA -0.234 54.401 54.840 -0.341 0.000 0.822 168 L CB 0.358 42.185 42.059 -0.387 0.000 1.186 168 L HN 0.648 nan 8.230 nan 0.000 0.436 169 D N 4.440 124.741 120.400 -0.166 0.000 2.455 169 D HA -0.082 4.554 4.640 -0.007 0.000 0.234 169 D C 0.889 177.214 176.300 0.042 0.000 1.224 169 D CA 0.024 53.987 54.000 -0.061 0.000 0.999 169 D CB 0.314 41.078 40.800 -0.060 0.000 1.072 169 D HN 0.452 nan 8.370 nan 0.000 0.514 170 F N 2.979 122.854 119.950 -0.124 0.000 2.069 170 F HA -0.220 4.303 4.527 -0.006 0.000 0.298 170 F C 1.761 177.537 175.800 -0.039 0.000 1.113 170 F CA 1.413 59.359 58.000 -0.089 0.000 1.214 170 F CB -0.004 38.948 39.000 -0.080 0.000 0.978 170 F HN 0.349 nan 8.300 nan 0.000 0.474 171 D N 0.305 120.710 120.400 0.009 0.000 2.106 171 D HA -0.229 4.407 4.640 -0.007 0.000 0.191 171 D C 2.297 178.542 176.300 -0.092 0.000 0.997 171 D CA 1.714 55.657 54.000 -0.093 0.000 0.834 171 D CB -0.793 39.993 40.800 -0.023 0.000 0.956 171 D HN 0.374 nan 8.370 nan 0.000 0.448 172 A N 1.042 123.840 122.820 -0.035 0.000 2.019 172 A HA -0.134 4.181 4.320 -0.007 0.000 0.219 172 A C 2.177 179.766 177.584 0.009 0.000 1.164 172 A CA 1.086 53.118 52.037 -0.008 0.000 0.644 172 A CB -0.499 18.508 19.000 0.013 0.000 0.805 172 A HN 0.267 nan 8.150 nan 0.000 0.449 173 L N -0.514 120.708 121.223 -0.001 0.000 2.023 173 L HA 0.034 4.370 4.340 -0.007 0.000 0.205 173 L C 2.089 178.908 176.870 -0.085 0.000 1.073 173 L CA 1.780 56.651 54.840 0.052 0.000 0.745 173 L CB -0.839 41.301 42.059 0.134 0.000 0.900 173 L HN 0.309 nan 8.230 nan 0.000 0.435 174 I N 0.549 120.970 120.570 -0.249 0.000 2.335 174 I HA -0.275 3.891 4.170 -0.007 0.000 0.251 174 I C 1.968 178.008 176.117 -0.128 0.000 1.129 174 I CA 1.027 62.179 61.300 -0.247 0.000 1.402 174 I CB -0.428 37.321 38.000 -0.418 0.000 1.069 174 I HN 0.451 nan 8.210 nan 0.000 0.424 175 N N 0.167 118.807 118.700 -0.101 0.000 2.171 175 N HA -0.119 4.616 4.740 -0.007 0.000 0.184 175 N C 2.052 177.542 175.510 -0.034 0.000 1.021 175 N CA 1.731 54.749 53.050 -0.054 0.000 0.854 175 N CB -0.286 38.178 38.487 -0.038 0.000 0.994 175 N HN 0.352 nan 8.380 nan 0.000 0.426 176 S N 0.369 116.063 115.700 -0.011 0.000 2.428 176 S HA 0.062 4.527 4.470 -0.007 0.000 0.230 176 S C 1.939 176.460 174.600 -0.131 0.000 1.014 176 S CA 0.329 58.538 58.200 0.016 0.000 0.957 176 S CB -0.453 62.825 63.200 0.129 0.000 0.784 176 S HN 0.205 nan 8.310 nan 0.000 0.499 177 L N 1.693 122.794 121.223 -0.203 0.000 2.465 177 L HA 0.062 4.398 4.340 -0.007 0.000 0.224 177 L C 2.028 178.725 176.870 -0.289 0.000 1.145 177 L CA 0.644 55.206 54.840 -0.464 0.000 0.834 177 L CB -0.624 41.179 42.059 -0.427 0.000 0.944 177 L HN 0.504 nan 8.230 nan 0.000 0.451 178 N N -0.339 118.302 118.700 -0.098 0.000 2.494 178 N HA -0.152 4.584 4.740 -0.007 0.000 0.182 178 N C 1.221 176.714 175.510 -0.030 0.000 1.076 178 N CA 0.269 53.331 53.050 0.019 0.000 0.908 178 N CB 0.288 38.780 38.487 0.008 0.000 0.967 178 N HN 0.225 nan 8.380 nan 0.000 0.449 179 E N 1.023 121.128 120.200 -0.158 0.000 2.274 179 E HA 0.075 4.421 4.350 -0.007 0.000 0.194 179 E C 0.204 176.722 176.600 -0.138 0.000 0.996 179 E CA 0.050 56.401 56.400 -0.081 0.000 0.840 179 E CB -0.030 29.701 29.700 0.051 0.000 0.772 179 E HN 0.245 nan 8.360 nan 0.000 0.491 180 A N 1.052 123.546 122.820 -0.543 0.000 2.450 180 A HA 0.149 4.465 4.320 -0.007 0.000 0.255 180 A C 0.136 177.824 177.584 0.173 0.000 1.096 180 A CA -0.175 51.544 52.037 -0.530 0.000 0.778 180 A CB 0.177 18.204 19.000 -1.622 0.000 1.031 180 A HN 0.103 nan 8.150 nan 0.000 0.494 181 Q N 0.617 120.557 119.800 0.233 0.000 2.237 181 Q HA 0.560 4.895 4.340 -0.007 0.000 0.219 181 Q C 0.319 176.502 176.000 0.305 0.000 0.999 181 Q CA -0.439 55.512 55.803 0.246 0.000 0.959 181 Q CB 0.994 29.843 28.738 0.185 0.000 1.173 181 Q HN 0.887 nan 8.270 nan 0.000 0.527 182 A N -0.097 122.837 122.820 0.190 0.000 2.401 182 A HA 0.491 4.807 4.320 -0.007 0.000 0.259 182 A C 0.849 178.537 177.584 0.173 0.000 1.103 182 A CA 0.532 52.669 52.037 0.166 0.000 0.789 182 A CB -0.466 18.578 19.000 0.074 0.000 1.035 182 A HN 0.913 nan 8.150 nan 0.000 0.491 183 G N 1.735 110.652 108.800 0.195 0.000 2.136 183 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.242 183 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.242 183 G C -0.282 174.722 174.900 0.173 0.000 0.989 183 G CA 0.319 45.517 45.100 0.164 0.000 0.682 183 G HN 0.820 nan 8.290 nan 0.000 0.522 184 D N -0.452 120.083 120.400 0.226 0.000 2.181 184 D HA 0.592 5.228 4.640 -0.007 0.000 0.248 184 D C 0.414 176.825 176.300 0.185 0.000 1.020 184 D CA -0.323 53.810 54.000 0.221 0.000 0.891 184 D CB 1.931 42.911 40.800 0.300 0.000 1.187 184 D HN 0.082 nan 8.370 nan 0.000 0.443 185 V N 2.108 122.094 119.914 0.121 0.000 2.509 185 V HA 0.326 4.442 4.120 -0.007 0.000 0.284 185 V C 0.120 176.195 176.094 -0.032 0.000 1.047 185 V CA -0.568 61.760 62.300 0.046 0.000 0.952 185 V CB 1.692 33.500 31.823 -0.024 0.000 0.988 185 V HN 0.247 nan 8.190 nan 0.000 0.469 186 V N 6.112 125.948 119.914 -0.130 0.000 2.459 186 V HA 0.450 4.566 4.120 -0.007 0.000 0.295 186 V C -0.264 175.555 176.094 -0.458 0.000 1.029 186 V CA -0.567 61.512 62.300 -0.370 0.000 0.874 186 V CB 1.781 33.180 31.823 -0.706 0.000 0.985 186 V HN 0.694 nan 8.190 nan 0.000 0.438 187 L N 5.448 126.395 121.223 -0.460 0.000 2.272 187 L HA 0.640 4.976 4.340 -0.007 0.000 0.289 187 L C -1.303 175.265 176.870 -0.503 0.000 1.032 187 L CA -0.036 54.550 54.840 -0.423 0.000 0.810 187 L CB 0.710 42.547 42.059 -0.370 0.000 1.205 187 L HN 0.491 nan 8.230 nan 0.000 0.422 188 F N 2.470 122.259 119.950 -0.269 0.000 2.508 188 F HA 0.430 4.954 4.527 -0.006 0.000 0.325 188 F C 0.187 175.935 175.800 -0.088 0.000 1.090 188 F CA -0.653 57.227 58.000 -0.200 0.000 0.945 188 F CB 1.326 39.930 39.000 -0.660 0.000 1.156 188 F HN 0.354 nan 8.300 nan 0.000 0.463 189 H N 1.602 120.826 119.070 0.256 0.000 2.652 189 H HA 0.161 4.712 4.556 -0.007 0.000 0.298 189 H C 0.979 176.546 175.328 0.397 0.000 1.076 189 H CA 0.057 56.271 56.048 0.277 0.000 1.360 189 H CB 1.573 31.480 29.762 0.242 0.000 1.421 189 H HN 0.969 nan 8.280 nan 0.000 0.464 190 G N 3.159 112.177 108.800 0.363 0.000 2.440 190 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.218 190 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.218 190 G C 0.572 175.581 174.900 0.181 0.000 1.154 190 G CA 1.121 46.208 45.100 -0.021 0.000 0.767 190 G HN 0.738 nan 8.290 nan 0.000 0.552 191 C N -4.488 115.062 119.300 0.415 0.000 3.239 191 C HA 0.572 5.027 4.460 -0.007 0.000 0.329 191 C C 0.164 175.433 174.990 0.466 0.000 1.252 191 C CA -1.108 58.195 59.018 0.475 0.000 1.323 191 C CB 0.691 28.727 27.740 0.494 0.000 1.663 191 C HN 0.949 nan 8.230 nan 0.000 0.487 192 C N 3.127 122.634 119.300 0.346 0.000 3.348 192 C HA -0.121 4.335 4.460 -0.007 0.000 0.289 192 C C 0.429 175.539 174.990 0.199 0.000 1.167 192 C CA 0.969 60.103 59.018 0.194 0.000 2.406 192 C CB -3.167 24.576 27.740 0.006 0.000 1.487 192 C HN 1.256 nan 8.230 nan 0.000 0.520 193 H N 2.298 121.450 119.070 0.136 0.000 3.070 193 H HA 0.082 4.634 4.556 -0.008 0.000 0.313 193 H C 0.471 175.770 175.328 -0.047 0.000 0.997 193 H CA 1.140 57.173 56.048 -0.025 0.000 1.438 193 H CB 0.546 30.254 29.762 -0.090 0.000 1.455 193 H HN 0.723 nan 8.280 nan 0.000 0.575 194 N N 6.661 125.111 118.700 -0.416 0.000 2.426 194 N HA 0.135 4.871 4.740 -0.007 0.000 0.275 194 N C -2.014 173.252 175.510 -0.406 0.000 1.019 194 N CA -2.244 50.681 53.050 -0.207 0.000 0.941 194 N CB 1.591 40.090 38.487 0.020 0.000 1.123 194 N HN 0.409 nan 8.380 nan 0.000 0.486 195 P HA 0.102 nan 4.420 nan 0.000 0.261 195 P C 0.816 177.876 177.300 -0.400 0.000 1.268 195 P CA 0.303 63.188 63.100 -0.359 0.000 0.833 195 P CB 0.603 32.071 31.700 -0.386 0.000 1.231 196 T N -0.418 114.018 114.554 -0.197 0.000 2.812 196 T HA 0.120 4.466 4.350 -0.007 0.000 0.264 196 T C 1.548 176.262 174.700 0.023 0.000 1.042 196 T CA 1.906 63.880 62.100 -0.211 0.000 1.140 196 T CB -0.867 67.949 68.868 -0.088 0.000 0.870 196 T HN 0.281 nan 8.240 nan 0.000 0.445 197 G N 0.959 109.852 108.800 0.154 0.000 2.162 197 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.260 197 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.260 197 G C 0.162 175.173 174.900 0.185 0.000 0.976 197 G CA 0.193 45.384 45.100 0.152 0.000 0.655 197 G HN 0.575 nan 8.290 nan 0.000 0.533 198 I N 1.844 122.540 120.570 0.210 0.000 2.312 198 I HA 0.386 4.551 4.170 -0.007 0.000 0.290 198 I C -0.714 175.527 176.117 0.206 0.000 1.008 198 I CA -0.740 60.660 61.300 0.166 0.000 1.226 198 I CB 1.185 39.253 38.000 0.112 0.000 1.371 198 I HN -0.064 nan 8.210 nan 0.000 0.468 199 D N 7.522 128.019 120.400 0.162 0.000 2.269 199 D HA 0.445 5.081 4.640 -0.007 0.000 0.244 199 D C -2.323 173.956 176.300 -0.034 0.000 0.992 199 D CA -1.386 52.720 54.000 0.177 0.000 0.894 199 D CB 1.587 42.551 40.800 0.274 0.000 1.248 199 D HN 0.145 nan 8.370 nan 0.000 0.468 200 P HA 0.096 nan 4.420 nan 0.000 0.271 200 P C 0.082 177.155 177.300 -0.377 0.000 1.233 200 P CA -0.132 62.641 63.100 -0.545 0.000 0.789 200 P CB 0.440 31.449 31.700 -1.152 0.000 0.951 201 T N -0.972 113.395 114.554 -0.312 0.000 2.847 201 T HA 0.147 4.493 4.350 -0.007 0.000 0.279 201 T C 1.007 175.722 174.700 0.024 0.000 0.984 201 T CA -0.630 61.413 62.100 -0.094 0.000 0.988 201 T CB 0.261 69.065 68.868 -0.107 0.000 1.040 201 T HN 0.140 nan 8.240 nan 0.000 0.528 202 L N 0.657 121.987 121.223 0.179 0.000 2.079 202 L HA -0.009 4.327 4.340 -0.007 0.000 0.210 202 L C 2.479 179.460 176.870 0.187 0.000 1.081 202 L CA 1.784 56.796 54.840 0.287 0.000 0.752 202 L CB -1.298 40.871 42.059 0.183 0.000 0.896 202 L HN 0.846 nan 8.230 nan 0.000 0.433 203 E N -1.034 119.205 120.200 0.065 0.000 2.150 203 E HA -0.245 4.100 4.350 -0.007 0.000 0.193 203 E C 2.083 178.684 176.600 0.000 0.000 0.985 203 E CA 1.281 57.699 56.400 0.030 0.000 0.814 203 E CB -0.113 29.581 29.700 -0.010 0.000 0.752 203 E HN 0.686 nan 8.360 nan 0.000 0.466 204 Q N -0.423 119.295 119.800 -0.137 0.000 2.123 204 Q HA -0.133 4.203 4.340 -0.007 0.000 0.199 204 Q C 1.802 177.818 176.000 0.028 0.000 0.966 204 Q CA 1.008 56.639 55.803 -0.287 0.000 0.845 204 Q CB -0.120 28.165 28.738 -0.756 0.000 0.907 204 Q HN 0.398 nan 8.270 nan 0.000 0.439 205 W N 1.402 122.757 121.300 0.092 0.000 2.355 205 W HA -0.209 4.445 4.660 -0.009 0.000 0.309 205 W C 2.390 179.012 176.519 0.172 0.000 1.206 205 W CA 0.849 58.318 57.345 0.207 0.000 1.284 205 W CB 0.014 29.595 29.460 0.202 0.000 1.145 205 W HN 0.211 nan 8.180 nan 0.000 0.502 206 Q N -0.720 119.290 119.800 0.350 0.000 2.124 206 Q HA -0.178 4.157 4.340 -0.007 0.000 0.202 206 Q C 2.011 178.071 176.000 0.100 0.000 0.977 206 Q CA 2.160 58.058 55.803 0.159 0.000 0.850 206 Q CB -0.335 28.473 28.738 0.117 0.000 0.901 206 Q HN 0.177 nan 8.270 nan 0.000 0.429 207 T N 0.524 115.174 114.554 0.161 0.000 2.857 207 T HA -0.045 4.300 4.350 -0.007 0.000 0.266 207 T C 1.638 176.440 174.700 0.169 0.000 1.048 207 T CA 0.694 62.897 62.100 0.170 0.000 1.139 207 T CB -0.016 69.032 68.868 0.301 0.000 0.874 207 T HN 0.198 nan 8.240 nan 0.000 0.455 208 L N 0.496 121.870 121.223 0.251 0.000 2.240 208 L HA 0.074 4.410 4.340 -0.007 0.000 0.211 208 L C 2.892 179.753 176.870 -0.015 0.000 1.106 208 L CA 0.673 55.678 54.840 0.274 0.000 0.793 208 L CB -0.473 41.857 42.059 0.452 0.000 0.927 208 L HN 0.233 nan 8.230 nan 0.000 0.446 209 A N -0.413 122.183 122.820 -0.374 0.000 1.897 209 A HA -0.240 4.076 4.320 -0.007 0.000 0.215 209 A C 2.193 179.584 177.584 -0.321 0.000 1.181 209 A CA 1.529 53.047 52.037 -0.866 0.000 0.620 209 A CB -0.388 18.207 19.000 -0.675 0.000 0.821 209 A HN 0.346 nan 8.150 nan 0.000 0.443 210 Q N -0.508 119.188 119.800 -0.174 0.000 2.119 210 Q HA -0.068 4.267 4.340 -0.007 0.000 0.201 210 Q C 1.811 177.728 176.000 -0.139 0.000 0.972 210 Q CA 1.616 57.337 55.803 -0.137 0.000 0.847 210 Q CB -0.544 28.147 28.738 -0.080 0.000 0.903 210 Q HN 0.493 nan 8.270 nan 0.000 0.433 211 L N -0.089 121.079 121.223 -0.091 0.000 2.141 211 L HA -0.061 4.274 4.340 -0.007 0.000 0.209 211 L C 2.282 178.964 176.870 -0.313 0.000 1.094 211 L CA 1.910 56.669 54.840 -0.135 0.000 0.763 211 L CB -0.820 41.231 42.059 -0.014 0.000 0.908 211 L HN 0.274 nan 8.230 nan 0.000 0.437 212 S N -1.529 114.074 115.700 -0.161 0.000 2.368 212 S HA -0.136 4.330 4.470 -0.007 0.000 0.224 212 S C 1.945 176.431 174.600 -0.190 0.000 1.029 212 S CA 1.411 59.517 58.200 -0.156 0.000 0.988 212 S CB -0.291 63.246 63.200 0.561 0.000 0.838 212 S HN 0.294 nan 8.310 nan 0.000 0.462 213 V N 2.693 122.472 119.914 -0.225 0.000 2.407 213 V HA -0.155 3.961 4.120 -0.007 0.000 0.248 213 V C 2.457 178.402 176.094 -0.248 0.000 1.055 213 V CA 2.165 64.273 62.300 -0.321 0.000 1.049 213 V CB -0.834 30.755 31.823 -0.390 0.000 0.662 213 V HN 0.788 nan 8.190 nan 0.000 0.455 214 E N -0.313 119.721 120.200 -0.276 0.000 2.385 214 E HA -0.122 4.224 4.350 -0.007 0.000 0.194 214 E C 1.849 178.255 176.600 -0.324 0.000 1.013 214 E CA 0.472 56.720 56.400 -0.253 0.000 0.866 214 E CB -0.012 29.563 29.700 -0.208 0.000 0.832 214 E HN 0.362 nan 8.360 nan 0.000 0.500 215 K N 0.054 120.130 120.400 -0.540 0.000 2.352 215 K HA 0.195 4.511 4.320 -0.007 0.000 0.194 215 K C 0.854 177.165 176.600 -0.481 0.000 1.038 215 K CA 0.773 56.624 56.287 -0.728 0.000 1.023 215 K CB 0.892 32.409 32.500 -1.638 0.000 0.840 215 K HN 0.276 nan 8.250 nan 0.000 0.519 216 G N 0.688 109.309 108.800 -0.299 0.000 2.149 216 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.235 216 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.235 216 G C -0.473 174.555 174.900 0.212 0.000 1.018 216 G CA -0.161 44.927 45.100 -0.020 0.000 0.728 216 G HN 0.243 nan 8.290 nan 0.000 0.508 217 W N -0.964 120.410 121.300 0.122 0.000 2.190 217 W HA 0.564 5.219 4.660 -0.008 0.000 0.330 217 W C 0.627 177.267 176.519 0.201 0.000 1.299 217 W CA -1.369 56.058 57.345 0.137 0.000 1.215 217 W CB 0.656 30.216 29.460 0.167 0.000 1.147 217 W HN 0.259 nan 8.180 nan 0.000 0.563 218 L N 6.172 127.627 121.223 0.388 0.000 2.257 218 L HA 0.493 4.829 4.340 -0.007 0.000 0.290 218 L C -2.503 174.525 176.870 0.264 0.000 1.044 218 L CA -2.354 52.666 54.840 0.301 0.000 0.810 218 L CB 0.471 42.667 42.059 0.229 0.000 1.193 218 L HN 0.067 nan 8.230 nan 0.000 0.425 219 P HA 0.331 nan 4.420 nan 0.000 0.284 219 P C -1.557 175.857 177.300 0.190 0.000 1.253 219 P CA -0.418 62.840 63.100 0.264 0.000 0.800 219 P CB 1.250 33.157 31.700 0.345 0.000 0.961 220 L N 4.143 125.417 121.223 0.085 0.000 2.406 220 L HA 0.548 4.884 4.340 -0.007 0.000 0.270 220 L C -1.752 175.145 176.870 0.045 0.000 0.982 220 L CA -0.727 54.179 54.840 0.109 0.000 0.843 220 L CB 0.232 42.332 42.059 0.068 0.000 1.225 220 L HN 0.095 nan 8.230 nan 0.000 0.412 221 F N 3.281 123.265 119.950 0.056 0.000 2.404 221 F HA 0.394 4.917 4.527 -0.007 0.000 0.345 221 F C 0.514 176.346 175.800 0.054 0.000 1.110 221 F CA 0.025 58.039 58.000 0.024 0.000 1.130 221 F CB 1.131 40.071 39.000 -0.100 0.000 1.129 221 F HN 0.509 nan 8.300 nan 0.000 0.500 222 D N 3.986 124.486 120.400 0.167 0.000 2.349 222 D HA 0.177 4.813 4.640 -0.007 0.000 0.232 222 D C -1.520 174.936 176.300 0.260 0.000 1.071 222 D CA -0.189 53.901 54.000 0.148 0.000 0.832 222 D CB 0.512 41.330 40.800 0.030 0.000 1.086 222 D HN 0.172 nan 8.370 nan 0.000 0.504 223 F N 3.602 123.575 119.950 0.039 0.000 2.552 223 F HA 0.507 5.029 4.527 -0.008 0.000 0.369 223 F C 0.235 175.974 175.800 -0.102 0.000 1.112 223 F CA -1.358 56.658 58.000 0.026 0.000 1.129 223 F CB 0.972 39.965 39.000 -0.012 0.000 1.360 223 F HN 0.471 nan 8.300 nan 0.000 0.473 224 A N 3.729 126.574 122.820 0.042 0.000 2.252 224 A HA 0.157 4.472 4.320 -0.007 0.000 0.213 224 A C -0.090 177.148 177.584 -0.578 0.000 1.188 224 A CA 0.402 52.197 52.037 -0.403 0.000 0.863 224 A CB -0.164 18.430 19.000 -0.677 0.000 0.893 224 A HN 0.532 nan 8.150 nan 0.000 0.495 225 Y N 0.036 120.386 120.300 0.084 0.000 2.698 225 Y HA 0.308 4.853 4.550 -0.008 0.000 0.261 225 Y C 0.558 176.597 175.900 0.232 0.000 1.104 225 Y CA -0.857 57.352 58.100 0.181 0.000 1.145 225 Y CB -0.125 38.421 38.460 0.143 0.000 1.191 225 Y HN 0.386 nan 8.280 nan 0.000 0.564 226 Q N 0.872 120.634 119.800 -0.064 0.000 2.263 226 Q HA 0.313 4.649 4.340 -0.007 0.000 0.289 226 Q C 1.232 177.234 176.000 0.003 0.000 1.061 226 Q CA 1.690 57.381 55.803 -0.187 0.000 0.927 226 Q CB 0.206 28.502 28.738 -0.737 0.000 1.154 226 Q HN 0.772 nan 8.270 nan 0.000 0.378 227 G N 3.134 111.945 108.800 0.018 0.000 2.195 227 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.224 227 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.224 227 G C 0.161 174.905 174.900 -0.259 0.000 0.990 227 G CA 0.101 45.103 45.100 -0.164 0.000 0.639 227 G HN 0.650 nan 8.290 nan 0.000 0.514 228 F N 1.062 121.031 119.950 0.033 0.000 2.746 228 F HA 0.580 5.104 4.527 -0.005 0.000 0.297 228 F C 2.425 178.247 175.800 0.037 0.000 1.113 228 F CA 1.303 59.320 58.000 0.027 0.000 1.367 228 F CB 0.358 39.405 39.000 0.078 0.000 1.111 228 F HN 0.343 nan 8.300 nan 0.000 0.590 229 A N 0.050 122.999 122.820 0.215 0.000 1.919 229 A HA 0.186 4.502 4.320 -0.007 0.000 0.211 229 A C 2.102 179.748 177.584 0.102 0.000 1.310 229 A CA 0.600 52.739 52.037 0.170 0.000 0.651 229 A CB 0.079 19.202 19.000 0.205 0.000 0.996 229 A HN 0.187 nan 8.150 nan 0.000 0.479 230 R N -2.152 118.398 120.500 0.083 0.000 2.444 230 R HA 0.375 4.711 4.340 -0.007 0.000 0.201 230 R C 0.595 176.890 176.300 -0.008 0.000 0.861 230 R CA 0.696 56.819 56.100 0.039 0.000 1.034 230 R CB 1.195 31.530 30.300 0.058 0.000 1.347 230 R HN 0.554 nan 8.270 nan 0.000 0.659 234 E N 0.729 120.928 120.200 -0.001 0.000 2.046 234 E HA -0.136 4.209 4.350 -0.007 0.000 0.190 234 E C 1.582 178.203 176.600 0.036 0.000 0.982 234 E CA 1.416 57.827 56.400 0.017 0.000 0.800 234 E CB 0.266 29.969 29.700 0.005 0.000 0.756 234 E HN 0.465 nan 8.360 nan 0.000 0.449 235 E N 1.173 121.394 120.200 0.035 0.000 2.118 235 E HA -0.164 4.181 4.350 -0.007 0.000 0.195 235 E C 1.512 178.164 176.600 0.087 0.000 0.992 235 E CA 1.216 57.647 56.400 0.052 0.000 0.804 235 E CB -0.115 29.613 29.700 0.047 0.000 0.741 235 E HN 0.152 nan 8.360 nan 0.000 0.458 236 D N -0.616 119.858 120.400 0.125 0.000 2.350 236 D HA -0.021 4.614 4.640 -0.007 0.000 0.216 236 D C 1.122 177.551 176.300 0.215 0.000 0.968 236 D CA 0.929 55.060 54.000 0.218 0.000 0.894 236 D CB 0.066 41.042 40.800 0.295 0.000 0.909 236 D HN 0.224 nan 8.370 nan 0.000 0.520 237 A N 0.438 123.334 122.820 0.127 0.000 2.303 237 A HA 0.002 4.317 4.320 -0.007 0.000 0.217 237 A C 1.883 179.371 177.584 -0.160 0.000 1.205 237 A CA 0.055 52.097 52.037 0.008 0.000 0.875 237 A CB -0.181 18.867 19.000 0.080 0.000 0.910 237 A HN 0.175 nan 8.150 nan 0.000 0.501 238 E N 0.752 120.891 120.200 -0.101 0.000 2.160 238 E HA -0.181 4.165 4.350 -0.007 0.000 0.195 238 E C 1.759 178.206 176.600 -0.255 0.000 0.991 238 E CA 1.600 57.938 56.400 -0.103 0.000 0.810 238 E CB -0.456 29.243 29.700 -0.003 0.000 0.742 238 E HN 0.411 nan 8.360 nan 0.000 0.466 239 G N 2.074 110.534 108.800 -0.565 0.000 2.394 239 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.214 239 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.214 239 G C 1.636 175.956 174.900 -0.966 0.000 1.176 239 G CA 0.569 44.898 45.100 -1.285 0.000 0.786 239 G HN 0.291 nan 8.290 nan 0.000 0.533 240 L N -0.011 120.564 121.223 -1.080 0.000 2.012 240 L HA -0.063 4.273 4.340 -0.007 0.000 0.210 240 L C 3.089 179.651 176.870 -0.514 0.000 1.073 240 L CA 1.489 55.569 54.840 -1.266 0.000 0.748 240 L CB -0.185 41.225 42.059 -1.081 0.000 0.891 240 L HN 0.166 nan 8.230 nan 0.000 0.431 241 R N -0.521 119.805 120.500 -0.291 0.000 2.189 241 R HA -0.073 4.263 4.340 -0.007 0.000 0.223 241 R C 2.245 178.538 176.300 -0.012 0.000 1.092 241 R CA 1.122 57.181 56.100 -0.069 0.000 0.989 241 R CB -0.329 29.956 30.300 -0.026 0.000 0.876 241 R HN 0.478 nan 8.270 nan 0.000 0.457 242 A N -0.147 122.666 122.820 -0.013 0.000 1.929 242 A HA -0.087 4.229 4.320 -0.007 0.000 0.216 242 A C 1.700 179.365 177.584 0.134 0.000 1.176 242 A CA 0.916 52.995 52.037 0.071 0.000 0.628 242 A CB -0.412 18.658 19.000 0.118 0.000 0.816 242 A HN 0.197 nan 8.150 nan 0.000 0.444 243 F N 0.288 120.228 119.950 -0.017 0.000 2.113 243 F HA -0.042 4.480 4.527 -0.008 0.000 0.297 243 F C 2.737 178.631 175.800 0.156 0.000 1.103 243 F CA 1.039 59.115 58.000 0.127 0.000 1.248 243 F CB -0.495 38.556 39.000 0.085 0.000 0.999 243 F HN 0.239 nan 8.300 nan 0.000 0.475 244 A N -0.438 122.509 122.820 0.211 0.000 2.125 244 A HA 0.029 4.345 4.320 -0.007 0.000 0.219 244 A C 2.255 179.878 177.584 0.065 0.000 1.156 244 A CA 1.408 53.513 52.037 0.113 0.000 0.671 244 A CB -1.082 17.945 19.000 0.045 0.000 0.794 244 A HN 0.301 nan 8.150 nan 0.000 0.459 245 A N -0.285 122.577 122.820 0.070 0.000 2.021 245 A HA 0.139 4.454 4.320 -0.007 0.000 0.216 245 A C 1.951 179.545 177.584 0.017 0.000 1.163 245 A CA 1.263 53.315 52.037 0.024 0.000 0.676 245 A CB -0.347 18.663 19.000 0.016 0.000 0.818 245 A HN 0.592 nan 8.150 nan 0.000 0.453 246 M N -1.269 118.355 119.600 0.040 0.000 2.313 246 M HA 0.310 4.786 4.480 -0.007 0.000 0.273 246 M C -0.205 176.028 176.300 -0.112 0.000 1.049 246 M CA -0.050 55.220 55.300 -0.050 0.000 1.004 246 M CB 0.152 32.681 32.600 -0.119 0.000 1.461 246 M HN 0.161 nan 8.290 nan 0.000 0.514 247 H N 1.116 120.199 119.070 0.022 0.000 2.533 247 H HA 0.392 4.944 4.556 -0.007 0.000 0.343 247 H C 0.167 175.517 175.328 0.036 0.000 1.160 247 H CA -0.564 55.518 56.048 0.057 0.000 1.218 247 H CB 2.043 31.890 29.762 0.141 0.000 1.566 247 H HN -0.041 nan 8.280 nan 0.000 0.522 248 K N 1.301 121.802 120.400 0.168 0.000 2.128 248 K HA 0.079 4.395 4.320 -0.007 0.000 0.202 248 K C 0.159 176.835 176.600 0.125 0.000 1.050 248 K CA 0.882 57.230 56.287 0.101 0.000 0.966 248 K CB 0.436 32.983 32.500 0.078 0.000 0.759 248 K HN 0.669 nan 8.250 nan 0.000 0.454 249 E N 0.660 120.975 120.200 0.193 0.000 2.288 249 E HA 0.619 4.965 4.350 -0.007 0.000 0.268 249 E C -0.585 176.137 176.600 0.202 0.000 0.885 249 E CA -0.718 55.790 56.400 0.181 0.000 0.767 249 E CB 2.283 32.093 29.700 0.184 0.000 1.220 249 E HN 0.046 nan 8.360 nan 0.000 0.427 250 L N -1.422 119.906 121.223 0.175 0.000 2.947 250 L HA 0.645 4.981 4.340 -0.007 0.000 0.267 250 L C -1.752 175.235 176.870 0.196 0.000 1.004 250 L CA -1.024 53.929 54.840 0.188 0.000 0.937 250 L CB 1.288 43.455 42.059 0.179 0.000 1.496 250 L HN 0.532 nan 8.230 nan 0.000 0.409 251 I N 1.342 122.043 120.570 0.218 0.000 2.582 251 I HA 0.669 4.835 4.170 -0.007 0.000 0.292 251 I C -1.026 175.226 176.117 0.226 0.000 1.066 251 I CA -1.088 60.333 61.300 0.202 0.000 1.053 251 I CB 2.372 40.492 38.000 0.200 0.000 1.241 251 I HN 0.367 nan 8.210 nan 0.000 0.421 252 V N 4.460 124.490 119.914 0.193 0.000 2.444 252 V HA 0.633 4.749 4.120 -0.007 0.000 0.294 252 V C 0.008 176.188 176.094 0.143 0.000 1.022 252 V CA -0.618 61.791 62.300 0.182 0.000 0.850 252 V CB 1.617 33.508 31.823 0.114 0.000 0.992 252 V HN 0.810 nan 8.190 nan 0.000 0.426 253 A N 3.870 126.784 122.820 0.157 0.000 2.322 253 A HA 0.774 5.090 4.320 -0.007 0.000 0.327 253 A C 0.307 177.935 177.584 0.073 0.000 1.394 253 A CA -0.358 51.748 52.037 0.115 0.000 0.921 253 A CB 0.443 19.526 19.000 0.138 0.000 1.153 253 A HN 0.947 nan 8.150 nan 0.000 0.523 254 S N 1.353 117.046 115.700 -0.012 0.000 2.681 254 S HA 0.850 5.316 4.470 -0.007 0.000 0.299 254 S C -0.016 174.446 174.600 -0.230 0.000 1.113 254 S CA -0.581 57.528 58.200 -0.151 0.000 1.013 254 S CB 1.740 64.756 63.200 -0.307 0.000 1.076 254 S HN 1.006 nan 8.310 nan 0.000 0.534 255 S N -0.310 115.177 115.700 -0.355 0.000 2.549 255 S HA 0.617 5.082 4.470 -0.007 0.000 0.280 255 S C -1.581 172.788 174.600 -0.385 0.000 1.109 255 S CA -0.599 57.428 58.200 -0.287 0.000 0.905 255 S CB 0.836 63.889 63.200 -0.244 0.000 1.081 255 S HN 0.693 nan 8.310 nan 0.000 0.477 256 Y N 1.894 122.154 120.300 -0.066 0.000 2.660 256 Y HA 0.317 4.862 4.550 -0.008 0.000 0.254 256 Y C 2.004 177.886 175.900 -0.031 0.000 1.176 256 Y CA -0.243 57.851 58.100 -0.009 0.000 1.195 256 Y CB 0.340 38.740 38.460 -0.100 0.000 1.190 256 Y HN 0.582 nan 8.280 nan 0.000 0.535 257 S N 0.204 115.903 115.700 -0.002 0.000 2.355 257 S HA -0.164 4.302 4.470 -0.007 0.000 0.222 257 S C 1.787 176.121 174.600 -0.443 0.000 1.031 257 S CA 1.651 59.755 58.200 -0.160 0.000 0.993 257 S CB 0.045 63.189 63.200 -0.093 0.000 0.859 257 S HN 0.337 nan 8.310 nan 0.000 0.453 258 K N 1.915 122.164 120.400 -0.252 0.000 2.099 258 K HA 0.097 4.413 4.320 -0.007 0.000 0.203 258 K C 1.611 178.305 176.600 0.156 0.000 1.047 258 K CA 1.056 57.252 56.287 -0.152 0.000 0.963 258 K CB -0.245 32.198 32.500 -0.095 0.000 0.759 258 K HN 0.381 nan 8.250 nan 0.000 0.451 259 N N -0.271 118.607 118.700 0.297 0.000 2.515 259 N HA -0.060 4.676 4.740 -0.007 0.000 0.185 259 N C 0.566 176.208 175.510 0.220 0.000 1.109 259 N CA 0.850 54.083 53.050 0.304 0.000 0.903 259 N CB -0.119 38.525 38.487 0.262 0.000 0.969 259 N HN 0.120 nan 8.380 nan 0.000 0.450 260 F N -0.616 119.403 119.950 0.114 0.000 2.746 260 F HA 0.412 4.936 4.527 -0.005 0.000 0.320 260 F C 1.452 177.231 175.800 -0.035 0.000 1.097 260 F CA -0.116 57.913 58.000 0.050 0.000 1.195 260 F CB 0.592 39.528 39.000 -0.107 0.000 1.056 260 F HN 0.133 nan 8.300 nan 0.000 0.562 261 G N 1.245 110.032 108.800 -0.021 0.000 2.283 261 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.280 261 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.280 261 G C 0.374 175.235 174.900 -0.065 0.000 1.029 261 G CA 0.193 45.201 45.100 -0.152 0.000 0.840 261 G HN 0.208 nan 8.290 nan 0.000 0.505 262 L N -0.028 121.126 121.223 -0.115 0.000 2.912 262 L HA 0.412 4.748 4.340 -0.007 0.000 0.240 262 L C 1.952 178.836 176.870 0.024 0.000 1.262 262 L CA -1.026 53.814 54.840 0.001 0.000 1.058 262 L CB -1.239 40.812 42.059 -0.013 0.000 1.383 262 L HN 0.376 nan 8.230 nan 0.000 0.512 263 Y N 0.618 120.973 120.300 0.090 0.000 2.029 263 Y HA -0.379 4.167 4.550 -0.007 0.000 0.269 263 Y C 2.176 178.102 175.900 0.042 0.000 1.201 263 Y CA 2.167 60.306 58.100 0.065 0.000 1.115 263 Y CB -0.716 37.786 38.460 0.070 0.000 0.945 263 Y HN 0.569 nan 8.280 nan 0.000 0.497 264 N N -0.500 118.325 118.700 0.209 0.000 2.398 264 N HA -0.066 4.670 4.740 -0.007 0.000 0.188 264 N C 0.625 176.175 175.510 0.066 0.000 1.122 264 N CA 0.660 53.778 53.050 0.113 0.000 0.866 264 N CB -0.319 38.224 38.487 0.092 0.000 0.970 264 N HN 0.349 nan 8.380 nan 0.000 0.462 265 E N 0.302 120.540 120.200 0.063 0.000 2.479 265 E HA 0.063 4.409 4.350 -0.007 0.000 0.193 265 E C -0.272 176.322 176.600 -0.011 0.000 1.049 265 E CA -0.191 56.230 56.400 0.034 0.000 0.870 265 E CB 0.044 29.777 29.700 0.055 0.000 0.944 265 E HN 0.077 nan 8.360 nan 0.000 0.492 266 R N -0.195 120.302 120.500 -0.005 0.000 3.084 266 R HA -0.124 4.212 4.340 -0.007 0.000 0.258 266 R C -1.272 174.986 176.300 -0.069 0.000 0.914 266 R CA 0.159 56.236 56.100 -0.038 0.000 0.646 266 R CB -2.390 27.868 30.300 -0.070 0.000 1.330 266 R HN -0.093 nan 8.270 nan 0.000 0.465 267 V N 0.757 120.651 119.914 -0.033 0.000 2.378 267 V HA 0.932 5.048 4.120 -0.007 0.000 0.288 267 V C 1.076 177.256 176.094 0.144 0.000 1.016 267 V CA 0.115 62.405 62.300 -0.016 0.000 0.840 267 V CB 1.955 33.765 31.823 -0.022 0.000 0.994 267 V HN 0.671 nan 8.190 nan 0.000 0.431 268 G N 2.907 111.809 108.800 0.169 0.000 2.606 268 G HA2 0.908 4.863 3.960 -0.007 0.000 0.300 268 G HA3 0.908 4.863 3.960 -0.007 0.000 0.300 268 G C -1.517 173.551 174.900 0.278 0.000 1.360 268 G CA -0.049 45.169 45.100 0.197 0.000 0.783 268 G HN 1.179 nan 8.290 nan 0.000 0.484 269 A N -1.732 121.194 122.820 0.177 0.000 2.574 269 A HA 0.654 4.970 4.320 -0.007 0.000 0.297 269 A C -1.229 176.429 177.584 0.124 0.000 1.062 269 A CA -0.187 51.978 52.037 0.213 0.000 0.686 269 A CB 1.401 20.562 19.000 0.269 0.000 1.285 269 A HN 1.966 nan 8.150 nan 0.000 0.403 270 C N 1.838 121.229 119.300 0.150 0.000 2.316 270 C HA 0.789 5.245 4.460 -0.007 0.000 0.324 270 C C 0.017 175.088 174.990 0.135 0.000 1.226 270 C CA 0.051 59.149 59.018 0.134 0.000 1.450 270 C CB -0.432 27.392 27.740 0.140 0.000 2.123 270 C HN 0.814 nan 8.230 nan 0.000 0.454 271 T N 6.892 121.511 114.554 0.109 0.000 2.794 271 T HA 0.438 4.784 4.350 -0.007 0.000 0.280 271 T C -0.534 174.227 174.700 0.103 0.000 0.987 271 T CA -0.224 61.935 62.100 0.098 0.000 0.993 271 T CB 1.008 69.937 68.868 0.102 0.000 0.939 271 T HN 0.625 nan 8.240 nan 0.000 0.449 272 L N 4.267 125.517 121.223 0.045 0.000 2.307 272 L HA 0.760 5.096 4.340 -0.007 0.000 0.284 272 L C -0.422 176.465 176.870 0.028 0.000 1.023 272 L CA -0.877 53.985 54.840 0.036 0.000 0.810 272 L CB 1.534 43.586 42.059 -0.011 0.000 1.231 272 L HN 0.459 nan 8.230 nan 0.000 0.423 273 V N 2.758 122.710 119.914 0.064 0.000 2.735 273 V HA 0.970 5.086 4.120 -0.007 0.000 0.310 273 V C -0.646 175.477 176.094 0.048 0.000 1.061 273 V CA -0.154 62.158 62.300 0.020 0.000 0.913 273 V CB 1.762 33.561 31.823 -0.039 0.000 1.005 273 V HN 0.875 nan 8.190 nan 0.000 0.428 274 A N 4.053 126.889 122.820 0.027 0.000 2.483 274 A HA 0.959 5.275 4.320 -0.007 0.000 0.286 274 A C 1.134 178.736 177.584 0.031 0.000 1.207 274 A CA -0.267 51.802 52.037 0.054 0.000 0.764 274 A CB 1.210 20.251 19.000 0.068 0.000 1.341 274 A HN 2.155 nan 8.150 nan 0.000 0.428 275 A N -0.568 122.277 122.820 0.041 0.000 2.019 275 A HA 0.261 4.577 4.320 -0.007 0.000 0.219 275 A C 0.486 178.075 177.584 0.007 0.000 1.164 275 A CA 2.344 54.395 52.037 0.025 0.000 0.644 275 A CB -0.805 18.213 19.000 0.031 0.000 0.805 275 A HN 1.121 nan 8.150 nan 0.000 0.449 276 D N -4.890 115.516 120.400 0.010 0.000 2.692 276 D HA 0.307 4.943 4.640 -0.007 0.000 0.290 276 D C 0.556 176.858 176.300 0.004 0.000 1.281 276 D CA 0.073 54.074 54.000 0.001 0.000 0.804 276 D CB 0.098 40.902 40.800 0.007 0.000 1.331 276 D HN -0.054 nan 8.370 nan 0.000 0.432 277 S N -0.104 115.595 115.700 -0.002 0.000 2.382 277 S HA -0.270 4.196 4.470 -0.007 0.000 0.228 277 S C 1.601 176.212 174.600 0.018 0.000 1.027 277 S CA 1.535 59.735 58.200 -0.000 0.000 0.991 277 S CB -0.790 62.407 63.200 -0.005 0.000 0.823 277 S HN 0.768 nan 8.310 nan 0.000 0.469 278 E N 1.652 121.867 120.200 0.024 0.000 2.150 278 E HA -0.110 4.235 4.350 -0.007 0.000 0.193 278 E C 1.690 178.320 176.600 0.051 0.000 0.985 278 E CA 1.652 58.073 56.400 0.036 0.000 0.814 278 E CB -0.900 28.819 29.700 0.032 0.000 0.752 278 E HN 0.486 nan 8.360 nan 0.000 0.466 279 T N 0.317 114.901 114.554 0.051 0.000 2.809 279 T HA -0.080 4.266 4.350 -0.007 0.000 0.260 279 T C 1.921 176.675 174.700 0.089 0.000 1.039 279 T CA 1.011 63.153 62.100 0.070 0.000 1.141 279 T CB -0.359 68.549 68.868 0.067 0.000 0.869 279 T HN 0.121 nan 8.240 nan 0.000 0.437 280 V N 2.045 121.997 119.914 0.064 0.000 2.407 280 V HA -0.190 3.925 4.120 -0.007 0.000 0.248 280 V C 1.975 178.126 176.094 0.094 0.000 1.055 280 V CA 2.029 64.364 62.300 0.060 0.000 1.049 280 V CB -0.556 31.264 31.823 -0.006 0.000 0.662 280 V HN 0.357 nan 8.190 nan 0.000 0.455 281 D N -0.558 119.892 120.400 0.084 0.000 2.144 281 D HA -0.148 4.488 4.640 -0.007 0.000 0.200 281 D C 2.283 178.678 176.300 0.158 0.000 0.978 281 D CA 1.351 55.426 54.000 0.124 0.000 0.833 281 D CB -0.215 40.635 40.800 0.084 0.000 0.961 281 D HN 0.432 nan 8.370 nan 0.000 0.470 282 R N 0.252 120.830 120.500 0.129 0.000 2.075 282 R HA 0.051 4.387 4.340 -0.007 0.000 0.226 282 R C 2.040 178.442 176.300 0.170 0.000 1.114 282 R CA 1.148 57.324 56.100 0.127 0.000 0.972 282 R CB -0.056 30.304 30.300 0.100 0.000 0.869 282 R HN 0.082 nan 8.270 nan 0.000 0.437 283 A N 0.340 123.283 122.820 0.206 0.000 1.898 283 A HA -0.169 4.146 4.320 -0.007 0.000 0.216 283 A C 1.927 179.689 177.584 0.297 0.000 1.181 283 A CA 1.044 53.262 52.037 0.302 0.000 0.620 283 A CB -0.747 18.443 19.000 0.316 0.000 0.819 283 A HN 0.476 nan 8.150 nan 0.000 0.442 284 F N 1.989 121.963 119.950 0.040 0.000 2.216 284 F HA -0.185 4.338 4.527 -0.007 0.000 0.300 284 F C 2.760 178.568 175.800 0.014 0.000 1.085 284 F CA 1.438 59.422 58.000 -0.027 0.000 1.326 284 F CB -0.377 38.614 39.000 -0.015 0.000 1.027 284 F HN 0.351 nan 8.300 nan 0.000 0.497 285 S N -0.569 115.183 115.700 0.088 0.000 2.368 285 S HA -0.223 4.243 4.470 -0.007 0.000 0.225 285 S C 1.897 176.484 174.600 -0.022 0.000 1.030 285 S CA 1.106 59.300 58.200 -0.011 0.000 0.999 285 S CB -0.649 62.582 63.200 0.052 0.000 0.844 285 S HN 0.480 nan 8.310 nan 0.000 0.459 286 Q N 0.390 120.247 119.800 0.094 0.000 2.172 286 Q HA 0.083 4.418 4.340 -0.007 0.000 0.200 286 Q C 2.118 178.219 176.000 0.169 0.000 0.964 286 Q CA 1.162 57.056 55.803 0.152 0.000 0.855 286 Q CB -0.409 28.475 28.738 0.244 0.000 0.918 286 Q HN 0.735 nan 8.270 nan 0.000 0.444 287 M N 0.655 120.289 119.600 0.058 0.000 2.159 287 M HA -0.165 4.311 4.480 -0.007 0.000 0.263 287 M C 1.697 177.869 176.300 -0.213 0.000 1.063 287 M CA 1.493 56.718 55.300 -0.124 0.000 1.110 287 M CB 0.138 32.508 32.600 -0.384 0.000 1.374 287 M HN -0.045 nan 8.290 nan 0.000 0.411 288 K N -0.099 120.090 120.400 -0.352 0.000 2.155 288 K HA -0.029 4.287 4.320 -0.007 0.000 0.203 288 K C 1.955 178.443 176.600 -0.187 0.000 1.052 288 K CA 1.147 57.237 56.287 -0.329 0.000 0.948 288 K CB -0.201 32.071 32.500 -0.381 0.000 0.728 288 K HN 0.428 nan 8.250 nan 0.000 0.448 289 A N 1.616 124.368 122.820 -0.114 0.000 1.930 289 A HA -0.065 4.251 4.320 -0.007 0.000 0.217 289 A C 2.359 179.897 177.584 -0.077 0.000 1.175 289 A CA 1.643 53.633 52.037 -0.078 0.000 0.627 289 A CB -0.471 18.509 19.000 -0.033 0.000 0.815 289 A HN 0.303 nan 8.150 nan 0.000 0.443 290 A N -0.091 122.703 122.820 -0.044 0.000 1.930 290 A HA -0.046 4.270 4.320 -0.007 0.000 0.217 290 A C 2.081 179.594 177.584 -0.119 0.000 1.175 290 A CA 1.464 53.483 52.037 -0.030 0.000 0.627 290 A CB -0.533 18.505 19.000 0.063 0.000 0.815 290 A HN 0.491 nan 8.150 nan 0.000 0.443 291 I N -1.141 119.315 120.570 -0.189 0.000 2.202 291 I HA -0.210 3.956 4.170 -0.007 0.000 0.242 291 I C 2.609 178.449 176.117 -0.461 0.000 1.091 291 I CA 1.625 62.692 61.300 -0.387 0.000 1.368 291 I CB -0.224 37.577 38.000 -0.331 0.000 1.058 291 I HN 0.313 nan 8.210 nan 0.000 0.410 292 R N 1.464 121.790 120.500 -0.290 0.000 2.159 292 R HA -0.136 4.200 4.340 -0.007 0.000 0.237 292 R C 1.853 178.038 176.300 -0.192 0.000 1.131 292 R CA 1.644 57.605 56.100 -0.232 0.000 0.982 292 R CB -0.214 29.987 30.300 -0.164 0.000 0.868 292 R HN 0.377 nan 8.270 nan 0.000 0.453 293 A N -1.120 121.602 122.820 -0.163 0.000 2.275 293 A HA 0.101 4.417 4.320 -0.007 0.000 0.212 293 A C 1.380 178.897 177.584 -0.112 0.000 1.201 293 A CA 0.323 52.294 52.037 -0.110 0.000 0.843 293 A CB -0.425 18.532 19.000 -0.071 0.000 0.873 293 A HN 0.576 nan 8.150 nan 0.000 0.492 294 N N -1.423 117.160 118.700 -0.195 0.000 2.523 294 N HA 0.053 4.789 4.740 -0.007 0.000 0.209 294 N C 0.996 176.442 175.510 -0.106 0.000 1.039 294 N CA 1.007 53.974 53.050 -0.140 0.000 1.002 294 N CB 0.211 38.613 38.487 -0.142 0.000 1.270 294 N HN 0.450 nan 8.380 nan 0.000 0.481 295 Y N -1.887 118.402 120.300 -0.018 0.000 2.728 295 Y HA 0.573 5.118 4.550 -0.007 0.000 0.256 295 Y C 0.846 176.730 175.900 -0.026 0.000 1.112 295 Y CA -0.076 58.015 58.100 -0.015 0.000 1.240 295 Y CB -0.041 38.414 38.460 -0.008 0.000 1.337 295 Y HN 0.065 nan 8.280 nan 0.000 0.559 296 S N 0.982 116.477 115.700 -0.343 0.000 1.480 296 S HA -0.302 4.164 4.470 -0.007 0.000 0.244 296 S C -0.044 174.454 174.600 -0.171 0.000 0.702 296 S CA 1.960 60.026 58.200 -0.223 0.000 1.288 296 S CB -1.796 61.327 63.200 -0.129 0.000 1.411 296 S HN 1.012 nan 8.310 nan 0.000 0.505 297 N N 1.627 120.349 118.700 0.037 0.000 2.610 297 N HA 0.760 5.496 4.740 -0.007 0.000 0.264 297 N C -3.323 172.375 175.510 0.314 0.000 1.348 297 N CA -1.327 51.797 53.050 0.122 0.000 0.819 297 N CB 1.647 40.167 38.487 0.055 0.000 1.521 297 N HN 0.338 nan 8.380 nan 0.000 0.497 298 P HA 0.447 nan 4.420 nan 0.000 0.283 298 P C -2.753 174.546 177.300 -0.001 0.000 1.271 298 P CA -1.613 61.539 63.100 0.088 0.000 0.841 298 P CB 0.469 32.182 31.700 0.023 0.000 1.122 299 P HA 0.098 nan 4.420 nan 0.000 0.271 299 P C 0.424 177.668 177.300 -0.093 0.000 1.233 299 P CA 0.057 63.120 63.100 -0.062 0.000 0.764 299 P CB 0.597 32.251 31.700 -0.077 0.000 0.825 300 A N 3.433 126.220 122.820 -0.056 0.000 1.929 300 A HA -0.206 4.110 4.320 -0.007 0.000 0.216 300 A C 2.133 179.662 177.584 -0.092 0.000 1.176 300 A CA 1.537 53.525 52.037 -0.083 0.000 0.628 300 A CB -1.556 17.419 19.000 -0.041 0.000 0.816 300 A HN 0.639 nan 8.150 nan 0.000 0.444 301 H N -0.127 118.879 119.070 -0.106 0.000 2.265 301 H HA -0.150 4.402 4.556 -0.007 0.000 0.293 301 H C 2.197 177.449 175.328 -0.127 0.000 1.089 301 H CA 2.551 58.542 56.048 -0.096 0.000 1.244 301 H CB -0.569 29.152 29.762 -0.069 0.000 1.355 301 H HN 0.350 nan 8.280 nan 0.000 0.485 302 G N -0.586 108.106 108.800 -0.179 0.000 2.402 302 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.216 302 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.216 302 G C 1.870 176.545 174.900 -0.374 0.000 1.162 302 G CA 0.906 45.850 45.100 -0.260 0.000 0.777 302 G HN 0.633 nan 8.290 nan 0.000 0.539 303 A N 0.425 122.988 122.820 -0.428 0.000 2.015 303 A HA 0.115 4.430 4.320 -0.007 0.000 0.219 303 A C 2.644 180.012 177.584 -0.360 0.000 1.163 303 A CA 2.036 53.703 52.037 -0.616 0.000 0.646 303 A CB -0.390 18.001 19.000 -1.015 0.000 0.806 303 A HN 0.296 nan 8.150 nan 0.000 0.448 304 S N -0.576 114.942 115.700 -0.303 0.000 2.368 304 S HA -0.103 4.363 4.470 -0.007 0.000 0.224 304 S C 1.912 176.367 174.600 -0.241 0.000 1.029 304 S CA 1.279 59.351 58.200 -0.214 0.000 0.988 304 S CB -0.333 62.756 63.200 -0.185 0.000 0.838 304 S HN 0.348 nan 8.310 nan 0.000 0.462 305 V N 1.598 121.306 119.914 -0.343 0.000 2.287 305 V HA -0.164 3.951 4.120 -0.007 0.000 0.248 305 V C 2.294 178.174 176.094 -0.357 0.000 1.053 305 V CA 1.594 63.704 62.300 -0.315 0.000 1.027 305 V CB -0.703 30.917 31.823 -0.338 0.000 0.646 305 V HN 0.333 nan 8.190 nan 0.000 0.447 306 V N 0.188 119.784 119.914 -0.531 0.000 2.295 306 V HA -0.252 3.863 4.120 -0.007 0.000 0.246 306 V C 2.695 178.490 176.094 -0.498 0.000 1.049 306 V CA 2.060 63.853 62.300 -0.845 0.000 1.024 306 V CB -1.221 29.923 31.823 -1.131 0.000 0.648 306 V HN 0.562 nan 8.190 nan 0.000 0.447 307 A N -0.209 122.459 122.820 -0.253 0.000 1.902 307 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 307 A C 2.400 179.887 177.584 -0.161 0.000 1.181 307 A CA 2.570 54.514 52.037 -0.156 0.000 0.623 307 A CB -1.062 17.920 19.000 -0.030 0.000 0.818 307 A HN 0.508 nan 8.150 nan 0.000 0.443 308 T N 0.352 114.808 114.554 -0.162 0.000 2.684 308 T HA -0.128 4.218 4.350 -0.007 0.000 0.267 308 T C 1.803 176.396 174.700 -0.179 0.000 1.036 308 T CA 1.627 63.628 62.100 -0.165 0.000 1.148 308 T CB -0.420 68.357 68.868 -0.152 0.000 0.863 308 T HN 0.432 nan 8.240 nan 0.000 0.436 309 I N 0.697 121.165 120.570 -0.170 0.000 2.133 309 I HA -0.114 4.052 4.170 -0.007 0.000 0.238 309 I C 2.239 178.300 176.117 -0.094 0.000 1.074 309 I CA 1.241 62.474 61.300 -0.111 0.000 1.342 309 I CB -0.408 37.556 38.000 -0.061 0.000 1.053 309 I HN 0.168 nan 8.210 nan 0.000 0.404 310 L N 0.021 121.158 121.223 -0.145 0.000 2.349 310 L HA -0.197 4.138 4.340 -0.007 0.000 0.220 310 L C 2.375 179.202 176.870 -0.071 0.000 1.130 310 L CA 0.942 55.719 54.840 -0.104 0.000 0.791 310 L CB -0.532 41.418 42.059 -0.182 0.000 0.918 310 L HN 0.235 nan 8.230 nan 0.000 0.444 311 S N -1.177 114.469 115.700 -0.090 0.000 2.439 311 S HA -0.002 4.464 4.470 -0.007 0.000 0.224 311 S C 0.920 175.481 174.600 -0.065 0.000 1.029 311 S CA 0.045 58.201 58.200 -0.073 0.000 0.946 311 S CB -0.104 63.047 63.200 -0.082 0.000 0.797 311 S HN 0.400 nan 8.310 nan 0.000 0.504 312 N N 1.603 120.255 118.700 -0.081 0.000 2.419 312 N HA 0.103 4.839 4.740 -0.007 0.000 0.277 312 N C -0.427 175.060 175.510 -0.039 0.000 1.006 312 N CA -0.095 52.909 53.050 -0.077 0.000 0.923 312 N CB 1.310 39.717 38.487 -0.132 0.000 1.140 312 N HN -0.128 nan 8.380 nan 0.000 0.488 313 D N 3.044 123.427 120.400 -0.028 0.000 2.144 313 D HA -0.104 4.532 4.640 -0.007 0.000 0.199 313 D C 1.489 177.785 176.300 -0.006 0.000 0.984 313 D CA 1.155 55.149 54.000 -0.010 0.000 0.834 313 D CB 0.004 40.798 40.800 -0.011 0.000 0.955 313 D HN 0.711 nan 8.370 nan 0.000 0.465 314 A N 0.783 123.593 122.820 -0.017 0.000 1.841 314 A HA -0.095 4.221 4.320 -0.007 0.000 0.214 314 A C 2.408 179.992 177.584 -0.001 0.000 1.195 314 A CA 0.840 52.869 52.037 -0.013 0.000 0.611 314 A CB -0.852 18.136 19.000 -0.021 0.000 0.835 314 A HN 0.186 nan 8.150 nan 0.000 0.443 315 L N -1.005 120.213 121.223 -0.009 0.000 2.131 315 L HA -0.143 4.192 4.340 -0.007 0.000 0.210 315 L C 2.764 179.683 176.870 0.082 0.000 1.092 315 L CA 1.596 56.446 54.840 0.016 0.000 0.759 315 L CB -0.417 41.627 42.059 -0.025 0.000 0.903 315 L HN 0.460 nan 8.230 nan 0.000 0.435 316 R N 0.299 120.850 120.500 0.084 0.000 2.189 316 R HA -0.109 4.227 4.340 -0.007 0.000 0.218 316 R C 2.255 178.646 176.300 0.151 0.000 1.074 316 R CA 1.031 57.245 56.100 0.190 0.000 0.991 316 R CB -0.060 30.328 30.300 0.148 0.000 0.883 316 R HN 0.328 nan 8.270 nan 0.000 0.457 317 A N 1.000 123.854 122.820 0.056 0.000 1.873 317 A HA -0.091 4.225 4.320 -0.007 0.000 0.215 317 A C 2.057 179.625 177.584 -0.026 0.000 1.186 317 A CA 1.099 53.134 52.037 -0.003 0.000 0.616 317 A CB -0.351 18.643 19.000 -0.010 0.000 0.823 317 A HN 0.311 nan 8.150 nan 0.000 0.442 318 I N -2.234 118.341 120.570 0.009 0.000 2.252 318 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 318 I C 2.406 178.519 176.117 -0.007 0.000 1.102 318 I CA 1.452 62.751 61.300 -0.002 0.000 1.385 318 I CB -0.321 37.694 38.000 0.024 0.000 1.064 318 I HN 0.732 nan 8.210 nan 0.000 0.414 319 W N 2.346 123.569 121.300 -0.129 0.000 2.355 319 W HA -0.194 4.465 4.660 -0.002 0.000 0.309 319 W C 2.296 178.670 176.519 -0.242 0.000 1.206 319 W CA 1.491 58.711 57.345 -0.207 0.000 1.284 319 W CB -0.402 28.907 29.460 -0.250 0.000 1.145 319 W HN 0.067 nan 8.180 nan 0.000 0.502 320 E N -0.242 119.610 120.200 -0.579 0.000 2.118 320 E HA -0.333 4.013 4.350 -0.007 0.000 0.195 320 E C 2.031 178.298 176.600 -0.556 0.000 0.992 320 E CA 1.652 57.572 56.400 -0.801 0.000 0.804 320 E CB -0.314 29.101 29.700 -0.475 0.000 0.741 320 E HN 0.214 nan 8.360 nan 0.000 0.458 321 Q N 1.179 120.776 119.800 -0.338 0.000 2.084 321 Q HA -0.177 4.158 4.340 -0.007 0.000 0.202 321 Q C 1.578 177.416 176.000 -0.270 0.000 0.978 321 Q CA 1.601 57.256 55.803 -0.247 0.000 0.844 321 Q CB -0.008 28.640 28.738 -0.150 0.000 0.898 321 Q HN 0.293 nan 8.270 nan 0.000 0.426 322 E N -0.561 119.471 120.200 -0.280 0.000 2.153 322 E HA -0.178 4.168 4.350 -0.007 0.000 0.194 322 E C 1.771 178.149 176.600 -0.370 0.000 0.988 322 E CA 1.003 57.256 56.400 -0.246 0.000 0.811 322 E CB -0.144 29.466 29.700 -0.150 0.000 0.746 322 E HN 0.268 nan 8.360 nan 0.000 0.466 323 L N 0.686 121.552 121.223 -0.596 0.000 2.131 323 L HA -0.059 4.276 4.340 -0.007 0.000 0.206 323 L C 2.114 178.649 176.870 -0.558 0.000 1.087 323 L CA 1.725 56.154 54.840 -0.684 0.000 0.767 323 L CB -0.483 40.987 42.059 -0.982 0.000 0.917 323 L HN -0.053 nan 8.230 nan 0.000 0.441 324 T N -0.328 113.957 114.554 -0.449 0.000 2.746 324 T HA -0.147 4.199 4.350 -0.007 0.000 0.267 324 T C 1.431 175.992 174.700 -0.231 0.000 1.039 324 T CA 1.558 63.470 62.100 -0.313 0.000 1.142 324 T CB -0.324 68.392 68.868 -0.253 0.000 0.866 324 T HN 0.372 nan 8.240 nan 0.000 0.444 325 D N 0.917 121.192 120.400 -0.209 0.000 2.178 325 D HA 0.010 4.645 4.640 -0.007 0.000 0.202 325 D C 2.061 178.300 176.300 -0.102 0.000 0.974 325 D CA 0.899 54.825 54.000 -0.124 0.000 0.841 325 D CB -0.206 40.540 40.800 -0.090 0.000 0.953 325 D HN 0.417 nan 8.370 nan 0.000 0.478 326 M N -0.142 119.326 119.600 -0.221 0.000 2.123 326 M HA -0.061 4.415 4.480 -0.007 0.000 0.263 326 M C 2.363 178.600 176.300 -0.105 0.000 1.069 326 M CA 0.902 56.038 55.300 -0.274 0.000 1.133 326 M CB -0.177 32.024 32.600 -0.665 0.000 1.356 326 M HN -0.115 nan 8.290 nan 0.000 0.415 327 R N 0.785 121.148 120.500 -0.227 0.000 2.091 327 R HA -0.189 4.147 4.340 -0.007 0.000 0.238 327 R C 2.019 178.306 176.300 -0.022 0.000 1.136 327 R CA 1.837 57.869 56.100 -0.113 0.000 0.959 327 R CB -0.123 30.043 30.300 -0.223 0.000 0.856 327 R HN 0.447 nan 8.270 nan 0.000 0.437 328 Q N -0.440 119.330 119.800 -0.049 0.000 2.172 328 Q HA -0.138 4.198 4.340 -0.007 0.000 0.200 328 Q C 2.173 178.190 176.000 0.029 0.000 0.964 328 Q CA 1.349 57.144 55.803 -0.013 0.000 0.855 328 Q CB -0.050 28.668 28.738 -0.032 0.000 0.918 328 Q HN 0.302 nan 8.270 nan 0.000 0.444 329 R N 0.732 121.269 120.500 0.061 0.000 2.092 329 R HA -0.109 4.226 4.340 -0.007 0.000 0.231 329 R C 1.941 178.305 176.300 0.106 0.000 1.119 329 R CA 1.070 57.229 56.100 0.100 0.000 0.970 329 R CB -0.081 30.324 30.300 0.175 0.000 0.864 329 R HN 0.237 nan 8.270 nan 0.000 0.440 330 I N 0.706 121.361 120.570 0.142 0.000 2.315 330 I HA -0.250 3.915 4.170 -0.007 0.000 0.248 330 I C 2.206 178.362 176.117 0.064 0.000 1.117 330 I CA 1.271 62.638 61.300 0.111 0.000 1.404 330 I CB -0.242 37.849 38.000 0.151 0.000 1.071 330 I HN 0.282 nan 8.210 nan 0.000 0.419 331 Q N 0.318 120.154 119.800 0.061 0.000 2.224 331 Q HA -0.130 4.206 4.340 -0.007 0.000 0.203 331 Q C 2.283 178.308 176.000 0.041 0.000 0.970 331 Q CA 0.953 56.784 55.803 0.047 0.000 0.865 331 Q CB -0.051 28.710 28.738 0.039 0.000 0.922 331 Q HN 0.483 nan 8.270 nan 0.000 0.445 332 R N -0.291 120.232 120.500 0.039 0.000 2.075 332 R HA 0.008 4.344 4.340 -0.007 0.000 0.226 332 R C 2.089 178.412 176.300 0.039 0.000 1.114 332 R CA 0.877 56.997 56.100 0.033 0.000 0.972 332 R CB 0.001 30.318 30.300 0.029 0.000 0.869 332 R HN 0.250 nan 8.270 nan 0.000 0.437 333 M N 0.335 119.956 119.600 0.036 0.000 2.175 333 M HA -0.082 4.394 4.480 -0.007 0.000 0.264 333 M C 1.995 178.336 176.300 0.067 0.000 1.063 333 M CA 1.499 56.818 55.300 0.031 0.000 1.119 333 M CB -0.822 31.770 32.600 -0.013 0.000 1.377 333 M HN 0.054 nan 8.290 nan 0.000 0.415 334 R N -0.188 120.349 120.500 0.061 0.000 2.105 334 R HA -0.207 4.129 4.340 -0.007 0.000 0.239 334 R C 2.282 178.656 176.300 0.123 0.000 1.135 334 R CA 1.563 57.725 56.100 0.103 0.000 0.967 334 R CB -0.377 29.967 30.300 0.073 0.000 0.861 334 R HN 0.357 nan 8.270 nan 0.000 0.442 335 Q N 0.850 120.695 119.800 0.076 0.000 2.083 335 Q HA -0.105 4.231 4.340 -0.007 0.000 0.198 335 Q C 1.771 177.798 176.000 0.046 0.000 0.969 335 Q CA 1.219 57.052 55.803 0.050 0.000 0.838 335 Q CB -0.119 28.639 28.738 0.034 0.000 0.900 335 Q HN 0.237 nan 8.270 nan 0.000 0.436 336 L N 0.030 121.290 121.223 0.062 0.000 2.478 336 L HA 0.102 4.437 4.340 -0.007 0.000 0.223 336 L C 1.593 178.514 176.870 0.084 0.000 1.140 336 L CA 1.046 55.917 54.840 0.052 0.000 0.842 336 L CB -0.468 41.620 42.059 0.047 0.000 0.953 336 L HN 0.357 nan 8.230 nan 0.000 0.452 337 F N -0.586 119.329 119.950 -0.058 0.000 2.123 337 F HA -0.047 4.475 4.527 -0.008 0.000 0.289 337 F C 2.322 178.053 175.800 -0.114 0.000 1.099 337 F CA 1.754 59.701 58.000 -0.089 0.000 1.234 337 F CB -0.819 38.126 39.000 -0.090 0.000 1.034 337 F HN -0.076 nan 8.300 nan 0.000 0.479 338 V N 0.812 120.595 119.914 -0.220 0.000 2.720 338 V HA -0.193 3.923 4.120 -0.007 0.000 0.256 338 V C 1.876 177.843 176.094 -0.210 0.000 1.082 338 V CA 2.403 64.502 62.300 -0.335 0.000 1.101 338 V CB -0.827 30.899 31.823 -0.162 0.000 0.693 338 V HN 0.392 nan 8.190 nan 0.000 0.479 339 N N 0.858 119.487 118.700 -0.118 0.000 2.173 339 N HA -0.056 4.680 4.740 -0.007 0.000 0.184 339 N C 1.856 177.312 175.510 -0.090 0.000 1.025 339 N CA 2.086 55.090 53.050 -0.075 0.000 0.852 339 N CB -0.806 37.662 38.487 -0.033 0.000 0.998 339 N HN 0.551 nan 8.380 nan 0.000 0.427 340 T N 1.194 115.691 114.554 -0.095 0.000 3.007 340 T HA -0.008 4.338 4.350 -0.007 0.000 0.270 340 T C 1.696 176.307 174.700 -0.149 0.000 1.107 340 T CA 0.319 62.368 62.100 -0.086 0.000 1.118 340 T CB -0.002 68.843 68.868 -0.037 0.000 0.889 340 T HN 0.003 nan 8.240 nan 0.000 0.506 341 L N 0.831 121.888 121.223 -0.276 0.000 2.102 341 L HA 0.134 4.469 4.340 -0.007 0.000 0.202 341 L C 2.558 179.316 176.870 -0.187 0.000 1.076 341 L CA 1.530 56.159 54.840 -0.352 0.000 0.761 341 L CB -0.833 40.798 42.059 -0.714 0.000 0.921 341 L HN 0.056 nan 8.230 nan 0.000 0.444 342 Q N 0.369 120.087 119.800 -0.137 0.000 2.002 342 Q HA -0.256 4.080 4.340 -0.007 0.000 0.204 342 Q C 1.926 177.902 176.000 -0.040 0.000 0.988 342 Q CA 2.196 57.967 55.803 -0.054 0.000 0.843 342 Q CB -0.201 28.514 28.738 -0.038 0.000 0.908 342 Q HN 0.780 nan 8.270 nan 0.000 0.420 343 E N -0.618 119.555 120.200 -0.045 0.000 2.515 343 E HA -0.088 4.258 4.350 -0.007 0.000 0.201 343 E C 1.193 177.776 176.600 -0.028 0.000 1.071 343 E CA 0.652 57.034 56.400 -0.029 0.000 0.880 343 E CB 0.079 29.764 29.700 -0.025 0.000 0.828 343 E HN -0.069 nan 8.360 nan 0.000 0.540 344 K N 0.115 120.490 120.400 -0.042 0.000 2.440 344 K HA 0.120 4.435 4.320 -0.007 0.000 0.206 344 K C 0.654 177.241 176.600 -0.022 0.000 1.025 344 K CA 0.450 56.717 56.287 -0.033 0.000 1.135 344 K CB 0.818 33.291 32.500 -0.045 0.000 0.856 344 K HN 0.378 nan 8.250 nan 0.000 0.502 345 G N 0.909 109.700 108.800 -0.014 0.000 2.175 345 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.244 345 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.244 345 G C 0.288 175.199 174.900 0.018 0.000 0.982 345 G CA 0.133 45.235 45.100 0.003 0.000 0.641 345 G HN 0.456 nan 8.290 nan 0.000 0.527 346 A N 0.846 123.671 122.820 0.009 0.000 2.561 346 A HA 0.415 4.730 4.320 -0.007 0.000 0.251 346 A C 1.433 179.081 177.584 0.107 0.000 1.062 346 A CA 1.156 53.232 52.037 0.064 0.000 0.761 346 A CB -0.151 18.865 19.000 0.027 0.000 0.986 346 A HN 0.973 nan 8.150 nan 0.000 0.510 347 N N 2.990 121.762 118.700 0.120 0.000 2.376 347 N HA -0.060 4.675 4.740 -0.007 0.000 0.177 347 N C 0.444 176.010 175.510 0.093 0.000 1.024 347 N CA 0.179 53.283 53.050 0.090 0.000 0.893 347 N CB 0.164 38.690 38.487 0.066 0.000 0.980 347 N HN 0.674 nan 8.380 nan 0.000 0.439 348 R N 1.058 121.644 120.500 0.144 0.000 2.528 348 R HA 0.146 4.482 4.340 -0.007 0.000 0.271 348 R C -1.023 175.261 176.300 -0.027 0.000 1.056 348 R CA -0.606 55.483 56.100 -0.017 0.000 1.117 348 R CB 0.786 30.931 30.300 -0.258 0.000 1.085 348 R HN 0.107 nan 8.270 nan 0.000 0.530 349 D N 0.532 120.853 120.400 -0.131 0.000 2.316 349 D HA 0.086 4.722 4.640 -0.007 0.000 0.245 349 D C -0.570 175.593 176.300 -0.228 0.000 1.171 349 D CA -0.132 53.835 54.000 -0.055 0.000 0.856 349 D CB 0.381 41.186 40.800 0.009 0.000 1.090 349 D HN 0.344 nan 8.370 nan 0.000 0.476 350 F N 2.054 121.930 119.950 -0.123 0.000 2.654 350 F HA 0.181 4.703 4.527 -0.008 0.000 0.303 350 F C 2.172 177.658 175.800 -0.522 0.000 1.099 350 F CA -0.350 57.410 58.000 -0.400 0.000 1.270 350 F CB 0.326 39.070 39.000 -0.428 0.000 1.024 350 F HN 0.334 nan 8.300 nan 0.000 0.548 351 S N 0.637 116.273 115.700 -0.107 0.000 2.420 351 S HA -0.244 4.222 4.470 -0.007 0.000 0.237 351 S C 1.953 176.518 174.600 -0.057 0.000 1.023 351 S CA 1.677 59.846 58.200 -0.051 0.000 0.991 351 S CB -0.612 62.614 63.200 0.044 0.000 0.792 351 S HN 0.625 nan 8.310 nan 0.000 0.488 352 F N 0.392 120.375 119.950 0.055 0.000 2.408 352 F HA 0.056 4.579 4.527 -0.007 0.000 0.300 352 F C 1.581 177.448 175.800 0.111 0.000 1.090 352 F CA 0.146 58.192 58.000 0.076 0.000 1.427 352 F CB -0.780 38.264 39.000 0.074 0.000 1.070 352 F HN 0.056 nan 8.300 nan 0.000 0.549 353 I N 1.111 121.438 120.570 -0.405 0.000 2.454 353 I HA -0.227 3.939 4.170 -0.007 0.000 0.254 353 I C 2.167 178.307 176.117 0.039 0.000 1.156 353 I CA 1.188 62.420 61.300 -0.114 0.000 1.433 353 I CB -0.475 37.495 38.000 -0.050 0.000 1.082 353 I HN 0.205 nan 8.210 nan 0.000 0.432 354 I N -0.516 120.072 120.570 0.029 0.000 2.876 354 I HA -0.145 4.021 4.170 -0.007 0.000 0.264 354 I C 1.959 178.122 176.117 0.077 0.000 1.204 354 I CA 0.680 62.012 61.300 0.054 0.000 1.485 354 I CB -0.298 37.724 38.000 0.037 0.000 1.103 354 I HN 0.054 nan 8.210 nan 0.000 0.446 355 K N 0.851 121.314 120.400 0.104 0.000 2.426 355 K HA 0.104 4.420 4.320 -0.007 0.000 0.193 355 K C 0.368 177.047 176.600 0.132 0.000 1.028 355 K CA 0.219 56.576 56.287 0.116 0.000 1.047 355 K CB 0.234 32.816 32.500 0.136 0.000 0.821 355 K HN 0.443 nan 8.250 nan 0.000 0.513 356 Q N 0.424 120.312 119.800 0.146 0.000 2.205 356 Q HA 0.229 4.565 4.340 -0.007 0.000 0.249 356 Q C -0.775 175.294 176.000 0.115 0.000 0.948 356 Q CA -0.370 55.523 55.803 0.150 0.000 0.895 356 Q CB 1.257 30.110 28.738 0.191 0.000 1.249 356 Q HN 0.073 nan 8.270 nan 0.000 0.458 357 N N -0.579 118.190 118.700 0.114 0.000 2.319 357 N HA 0.673 5.409 4.740 -0.007 0.000 0.305 357 N C -0.535 175.002 175.510 0.045 0.000 1.103 357 N CA -0.103 53.006 53.050 0.098 0.000 0.815 357 N CB 1.907 40.475 38.487 0.135 0.000 1.288 357 N HN 0.771 nan 8.380 nan 0.000 0.493 358 G N 0.363 109.179 108.800 0.027 0.000 2.660 358 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.215 358 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.215 358 G C 0.451 175.220 174.900 -0.218 0.000 1.345 358 G CA -0.388 44.644 45.100 -0.113 0.000 0.877 358 G HN 0.500 nan 8.290 nan 0.000 0.549 359 M N -0.436 118.858 119.600 -0.509 0.000 2.394 359 M HA 0.232 4.708 4.480 -0.007 0.000 0.264 359 M C 0.391 176.275 176.300 -0.692 0.000 1.073 359 M CA 1.219 56.123 55.300 -0.659 0.000 1.111 359 M CB -0.055 31.951 32.600 -0.990 0.000 1.401 359 M HN 0.272 nan 8.290 nan 0.000 0.448 360 F N -1.025 118.837 119.950 -0.146 0.000 2.541 360 F HA 0.576 5.099 4.527 -0.006 0.000 0.331 360 F C 0.157 175.925 175.800 -0.054 0.000 1.057 360 F CA -1.120 56.821 58.000 -0.098 0.000 0.975 360 F CB 1.610 40.535 39.000 -0.125 0.000 1.246 360 F HN -0.322 nan 8.300 nan 0.000 0.484 361 S N 0.357 116.187 115.700 0.217 0.000 2.558 361 S HA 0.484 4.950 4.470 -0.007 0.000 0.277 361 S C -1.836 172.933 174.600 0.281 0.000 1.143 361 S CA -0.708 57.603 58.200 0.184 0.000 0.865 361 S CB 1.005 64.338 63.200 0.222 0.000 1.102 361 S HN 0.250 nan 8.310 nan 0.000 0.454 362 F N 2.890 122.943 119.950 0.172 0.000 2.420 362 F HA 0.261 4.784 4.527 -0.007 0.000 0.352 362 F C 1.929 177.933 175.800 0.340 0.000 1.108 362 F CA -1.173 56.921 58.000 0.155 0.000 1.162 362 F CB 1.103 40.114 39.000 0.018 0.000 1.118 362 F HN 0.695 nan 8.300 nan 0.000 0.510 363 S N 1.258 117.256 115.700 0.497 0.000 2.481 363 S HA 0.113 4.579 4.470 -0.007 0.000 0.231 363 S C 1.473 176.395 174.600 0.538 0.000 0.996 363 S CA 0.340 58.861 58.200 0.535 0.000 0.942 363 S CB -0.575 62.874 63.200 0.415 0.000 0.768 363 S HN 1.222 nan 8.310 nan 0.000 0.520 364 G N 0.793 109.821 108.800 0.381 0.000 2.256 364 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.272 364 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.272 364 G C -0.423 174.612 174.900 0.226 0.000 1.076 364 G CA 0.096 45.376 45.100 0.301 0.000 0.882 364 G HN 0.427 nan 8.290 nan 0.000 0.497 365 L N 0.914 122.242 121.223 0.175 0.000 2.331 365 L HA 0.803 5.139 4.340 -0.007 0.000 0.275 365 L C 1.308 178.212 176.870 0.058 0.000 1.022 365 L CA -0.099 54.825 54.840 0.141 0.000 0.812 365 L CB 1.628 43.779 42.059 0.153 0.000 1.257 365 L HN 0.485 nan 8.230 nan 0.000 0.435 366 T N -1.107 113.476 114.554 0.048 0.000 2.849 366 T HA 0.247 4.592 4.350 -0.007 0.000 0.284 366 T C 1.170 175.871 174.700 0.001 0.000 1.004 366 T CA -0.402 61.706 62.100 0.014 0.000 1.021 366 T CB 0.705 69.585 68.868 0.019 0.000 1.013 366 T HN 0.564 nan 8.240 nan 0.000 0.527 367 K N 0.255 120.645 120.400 -0.016 0.000 2.074 367 K HA -0.167 4.149 4.320 -0.007 0.000 0.209 367 K C 2.172 178.768 176.600 -0.007 0.000 1.048 367 K CA 1.998 58.274 56.287 -0.018 0.000 0.926 367 K CB -0.152 32.336 32.500 -0.021 0.000 0.713 367 K HN 0.682 nan 8.250 nan 0.000 0.444 368 E N 0.361 120.562 120.200 0.001 0.000 2.150 368 E HA -0.171 4.175 4.350 -0.007 0.000 0.193 368 E C 1.869 178.476 176.600 0.013 0.000 0.985 368 E CA 1.130 57.533 56.400 0.006 0.000 0.814 368 E CB 0.001 29.706 29.700 0.009 0.000 0.752 368 E HN 0.355 nan 8.360 nan 0.000 0.466 369 Q N 0.082 119.895 119.800 0.022 0.000 2.172 369 Q HA -0.076 4.260 4.340 -0.007 0.000 0.200 369 Q C 2.394 178.411 176.000 0.028 0.000 0.964 369 Q CA 1.471 57.296 55.803 0.036 0.000 0.855 369 Q CB -0.120 28.654 28.738 0.060 0.000 0.918 369 Q HN 0.414 nan 8.270 nan 0.000 0.444 370 V N -1.457 118.466 119.914 0.015 0.000 2.548 370 V HA -0.163 3.953 4.120 -0.007 0.000 0.249 370 V C 1.956 178.030 176.094 -0.032 0.000 1.055 370 V CA 1.162 63.461 62.300 -0.002 0.000 1.065 370 V CB -0.528 31.291 31.823 -0.006 0.000 0.681 370 V HN 0.300 nan 8.190 nan 0.000 0.462 371 L N 0.174 121.382 121.223 -0.025 0.000 2.005 371 L HA -0.097 4.239 4.340 -0.007 0.000 0.207 371 L C 3.004 179.864 176.870 -0.018 0.000 1.072 371 L CA 2.275 57.095 54.840 -0.034 0.000 0.744 371 L CB -0.322 41.727 42.059 -0.017 0.000 0.895 371 L HN 0.388 nan 8.230 nan 0.000 0.433 372 R N -0.418 120.084 120.500 0.003 0.000 2.091 372 R HA -0.225 4.111 4.340 -0.007 0.000 0.238 372 R C 2.181 178.500 176.300 0.032 0.000 1.136 372 R CA 1.545 57.657 56.100 0.021 0.000 0.959 372 R CB -0.498 29.817 30.300 0.025 0.000 0.856 372 R HN 0.226 nan 8.270 nan 0.000 0.437 373 L N 1.270 122.507 121.223 0.023 0.000 2.013 373 L HA -0.182 4.154 4.340 -0.007 0.000 0.212 373 L C 2.550 179.434 176.870 0.024 0.000 1.073 373 L CA 2.307 57.166 54.840 0.032 0.000 0.753 373 L CB -0.797 41.275 42.059 0.022 0.000 0.890 373 L HN 0.339 nan 8.230 nan 0.000 0.432 374 R N -1.119 119.349 120.500 -0.053 0.000 2.075 374 R HA -0.067 4.269 4.340 -0.007 0.000 0.226 374 R C 1.960 178.296 176.300 0.059 0.000 1.114 374 R CA 1.043 57.045 56.100 -0.162 0.000 0.972 374 R CB -0.139 29.884 30.300 -0.462 0.000 0.869 374 R HN 0.336 nan 8.270 nan 0.000 0.437 375 E N 0.866 121.129 120.200 0.103 0.000 2.028 375 E HA -0.150 4.196 4.350 -0.007 0.000 0.190 375 E C 1.638 178.393 176.600 0.258 0.000 0.984 375 E CA 1.041 57.566 56.400 0.208 0.000 0.800 375 E CB -0.098 29.645 29.700 0.072 0.000 0.758 375 E HN 0.362 nan 8.360 nan 0.000 0.448 376 E N -0.402 119.890 120.200 0.153 0.000 2.515 376 E HA -0.004 4.342 4.350 -0.007 0.000 0.201 376 E C -0.769 175.979 176.600 0.247 0.000 1.071 376 E CA 0.003 56.470 56.400 0.113 0.000 0.880 376 E CB -0.276 29.464 29.700 0.067 0.000 0.828 376 E HN -0.011 nan 8.360 nan 0.000 0.540 377 F N -1.996 117.968 119.950 0.023 0.000 2.183 377 F HA -0.003 4.520 4.527 -0.007 0.000 0.321 377 F C 1.289 177.136 175.800 0.078 0.000 1.291 377 F CA 1.097 59.130 58.000 0.055 0.000 0.923 377 F CB -0.994 38.040 39.000 0.056 0.000 4.122 377 F HN 0.155 nan 8.300 nan 0.000 0.155 378 G N 0.355 109.131 108.800 -0.039 0.000 3.355 378 G HA2 -0.051 3.904 3.960 -0.007 0.000 0.247 378 G HA3 -0.051 3.904 3.960 -0.007 0.000 0.247 378 G C -0.410 174.561 174.900 0.118 0.000 1.818 378 G CA -0.173 44.928 45.100 0.002 0.000 1.309 378 G HN 1.593 nan 8.290 nan 0.000 0.546 379 V N 1.892 121.872 119.914 0.110 0.000 2.584 379 V HA 0.358 4.474 4.120 -0.007 0.000 0.303 379 V C -0.048 176.116 176.094 0.116 0.000 1.035 379 V CA 0.546 62.923 62.300 0.130 0.000 1.172 379 V CB -0.001 31.865 31.823 0.070 0.000 0.896 379 V HN 0.472 nan 8.190 nan 0.000 0.486 380 Y N 2.794 123.099 120.300 0.008 0.000 2.341 380 Y HA 0.732 5.277 4.550 -0.007 0.000 0.338 380 Y C 0.314 176.205 175.900 -0.016 0.000 0.965 380 Y CA -0.253 57.854 58.100 0.012 0.000 1.108 380 Y CB 1.920 40.396 38.460 0.027 0.000 1.180 380 Y HN 0.870 nan 8.280 nan 0.000 0.458 381 A N 1.968 124.816 122.820 0.047 0.000 2.594 381 A HA 0.773 5.089 4.320 -0.007 0.000 0.291 381 A C -1.449 176.157 177.584 0.037 0.000 1.105 381 A CA -0.807 51.259 52.037 0.049 0.000 0.694 381 A CB 0.777 19.804 19.000 0.046 0.000 1.291 381 A HN 0.401 nan 8.150 nan 0.000 0.410 382 V N 1.348 121.291 119.914 0.048 0.000 2.740 382 V HA 0.309 4.425 4.120 -0.007 0.000 0.303 382 V C 1.830 177.934 176.094 0.016 0.000 1.054 382 V CA 0.746 63.067 62.300 0.034 0.000 1.106 382 V CB 1.054 32.903 31.823 0.043 0.000 0.957 382 V HN 1.372 nan 8.190 nan 0.000 0.486 383 A N 3.365 126.184 122.820 -0.002 0.000 2.131 383 A HA -0.130 4.186 4.320 -0.007 0.000 0.220 383 A C 2.195 179.748 177.584 -0.052 0.000 1.158 383 A CA 1.813 53.837 52.037 -0.022 0.000 0.665 383 A CB -0.557 18.430 19.000 -0.021 0.000 0.795 383 A HN 1.075 nan 8.150 nan 0.000 0.460 384 S N -2.021 113.645 115.700 -0.057 0.000 2.555 384 S HA 0.319 4.784 4.470 -0.007 0.000 0.230 384 S C 1.504 175.911 174.600 -0.321 0.000 0.978 384 S CA 1.048 59.140 58.200 -0.180 0.000 0.934 384 S CB -0.390 62.777 63.200 -0.055 0.000 0.766 384 S HN 1.879 nan 8.310 nan 0.000 0.533 385 G N 1.273 110.015 108.800 -0.097 0.000 2.175 385 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.244 385 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.244 385 G C 0.108 175.100 174.900 0.152 0.000 0.982 385 G CA -0.002 45.088 45.100 -0.017 0.000 0.641 385 G HN 0.672 nan 8.290 nan 0.000 0.527 386 R N 0.120 120.763 120.500 0.239 0.000 2.537 386 R HA 0.502 4.838 4.340 -0.007 0.000 0.280 386 R C -0.579 175.850 176.300 0.214 0.000 1.058 386 R CA 0.164 56.482 56.100 0.364 0.000 1.057 386 R CB 0.719 31.180 30.300 0.268 0.000 0.973 386 R HN 0.166 nan 8.270 nan 0.000 0.438 387 V N 4.208 124.257 119.914 0.224 0.000 2.789 387 V HA 0.192 4.308 4.120 -0.007 0.000 0.311 387 V C -0.882 175.323 176.094 0.184 0.000 1.073 387 V CA -0.973 61.408 62.300 0.135 0.000 0.921 387 V CB 2.198 34.048 31.823 0.045 0.000 1.009 387 V HN 0.795 nan 8.190 nan 0.000 0.426 388 N N 3.986 122.756 118.700 0.117 0.000 2.500 388 N HA 0.191 4.927 4.740 -0.007 0.000 0.236 388 N C 0.705 176.128 175.510 -0.144 0.000 1.022 388 N CA -0.045 53.014 53.050 0.015 0.000 0.935 388 N CB 1.720 40.226 38.487 0.031 0.000 1.147 388 N HN 0.404 nan 8.380 nan 0.000 0.512 389 V N 3.158 122.960 119.914 -0.186 0.000 2.568 389 V HA -0.215 3.901 4.120 -0.007 0.000 0.253 389 V C 2.144 178.131 176.094 -0.179 0.000 1.072 389 V CA 2.104 64.281 62.300 -0.205 0.000 1.084 389 V CB -0.800 30.927 31.823 -0.160 0.000 0.676 389 V HN 0.761 nan 8.190 nan 0.000 0.469 390 A N 0.227 122.932 122.820 -0.192 0.000 2.209 390 A HA 0.116 4.432 4.320 -0.007 0.000 0.212 390 A C 2.130 179.568 177.584 -0.243 0.000 1.158 390 A CA 1.161 53.072 52.037 -0.209 0.000 0.742 390 A CB -0.522 18.346 19.000 -0.220 0.000 0.790 390 A HN 0.545 nan 8.150 nan 0.000 0.472 391 G N -1.102 107.579 108.800 -0.199 0.000 3.042 391 G HA2 0.336 4.292 3.960 -0.007 0.000 0.212 391 G HA3 0.336 4.292 3.960 -0.007 0.000 0.212 391 G C 0.488 175.296 174.900 -0.154 0.000 1.166 391 G CA -0.310 44.682 45.100 -0.180 0.000 0.767 391 G HN 0.446 nan 8.290 nan 0.000 0.546 392 M N 1.751 121.258 119.600 -0.155 0.000 2.264 392 M HA 0.414 4.890 4.480 -0.007 0.000 0.352 392 M C 0.184 176.431 176.300 -0.090 0.000 1.173 392 M CA -0.311 54.917 55.300 -0.121 0.000 1.075 392 M CB 1.869 34.381 32.600 -0.148 0.000 1.621 392 M HN 0.086 nan 8.290 nan 0.000 0.457 393 T N -1.275 113.243 114.554 -0.059 0.000 2.907 393 T HA 0.549 4.895 4.350 -0.007 0.000 0.290 393 T C -2.527 172.163 174.700 -0.017 0.000 1.066 393 T CA -1.851 60.224 62.100 -0.041 0.000 1.012 393 T CB 1.812 70.656 68.868 -0.041 0.000 1.184 393 T HN 0.306 nan 8.240 nan 0.000 0.522 394 P HA 0.060 nan 4.420 nan 0.000 0.226 394 P C 0.802 178.104 177.300 0.003 0.000 1.153 394 P CA 0.637 63.739 63.100 0.003 0.000 0.777 394 P CB 0.084 31.786 31.700 0.004 0.000 0.794 395 D N -0.094 120.305 120.400 -0.002 0.000 2.149 395 D HA -0.099 4.537 4.640 -0.007 0.000 0.201 395 D C 1.252 177.554 176.300 0.003 0.000 0.972 395 D CA 1.240 55.240 54.000 0.000 0.000 0.835 395 D CB -0.452 40.347 40.800 -0.003 0.000 0.966 395 D HN 0.363 nan 8.370 nan 0.000 0.476 396 N N 0.152 118.852 118.700 -0.000 0.000 2.336 396 N HA -0.032 4.704 4.740 -0.007 0.000 0.189 396 N C 1.529 177.049 175.510 0.016 0.000 1.113 396 N CA 0.085 53.139 53.050 0.006 0.000 0.858 396 N CB -0.233 38.254 38.487 -0.000 0.000 0.970 396 N HN -0.061 nan 8.380 nan 0.000 0.471 397 M N 0.944 120.555 119.600 0.019 0.000 2.106 397 M HA -0.035 4.441 4.480 -0.007 0.000 0.259 397 M C 1.895 178.220 176.300 0.041 0.000 1.068 397 M CA 1.604 56.929 55.300 0.042 0.000 1.100 397 M CB -0.547 32.078 32.600 0.042 0.000 1.351 397 M HN 0.343 nan 8.290 nan 0.000 0.404 398 A N 0.336 123.170 122.820 0.024 0.000 1.855 398 A HA -0.030 4.285 4.320 -0.007 0.000 0.215 398 A C -0.274 177.323 177.584 0.021 0.000 1.191 398 A CA 1.464 53.511 52.037 0.017 0.000 0.613 398 A CB -2.253 16.754 19.000 0.011 0.000 0.829 398 A HN 0.478 nan 8.150 nan 0.000 0.442 399 P HA -0.155 nan 4.420 nan 0.000 0.218 399 P C 1.806 179.130 177.300 0.039 0.000 1.148 399 P CA 0.840 63.959 63.100 0.031 0.000 0.822 399 P CB -0.164 31.556 31.700 0.033 0.000 0.784 400 L N -0.370 120.879 121.223 0.044 0.000 1.994 400 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 400 L C 2.447 179.356 176.870 0.065 0.000 1.071 400 L CA 1.962 56.837 54.840 0.058 0.000 0.745 400 L CB -0.712 41.385 42.059 0.063 0.000 0.892 400 L HN 0.032 nan 8.230 nan 0.000 0.431 401 C N -0.340 118.992 119.300 0.053 0.000 2.440 401 C HA -0.131 4.325 4.460 -0.007 0.000 0.278 401 C C 2.484 177.463 174.990 -0.018 0.000 1.295 401 C CA 0.563 59.579 59.018 -0.005 0.000 1.738 401 C CB -0.720 26.989 27.740 -0.052 0.000 1.987 401 C HN 0.546 nan 8.230 nan 0.000 0.492 402 E N 0.984 121.186 120.200 0.003 0.000 2.058 402 E HA -0.183 4.163 4.350 -0.007 0.000 0.194 402 E C 2.270 178.882 176.600 0.019 0.000 0.997 402 E CA 1.540 57.944 56.400 0.008 0.000 0.801 402 E CB -0.210 29.501 29.700 0.018 0.000 0.746 402 E HN 0.635 nan 8.360 nan 0.000 0.450 403 A N 0.142 122.982 122.820 0.033 0.000 2.067 403 A HA -0.123 4.193 4.320 -0.007 0.000 0.219 403 A C 2.052 179.662 177.584 0.044 0.000 1.158 403 A CA 0.904 52.968 52.037 0.046 0.000 0.661 403 A CB -0.360 18.676 19.000 0.059 0.000 0.801 403 A HN 0.215 nan 8.150 nan 0.000 0.452 404 I N -0.931 119.656 120.570 0.030 0.000 2.400 404 I HA -0.068 4.098 4.170 -0.007 0.000 0.248 404 I C 1.118 177.249 176.117 0.024 0.000 1.109 404 I CA 0.128 61.445 61.300 0.028 0.000 1.425 404 I CB -0.102 37.895 38.000 -0.006 0.000 1.094 404 I HN 0.049 nan 8.210 nan 0.000 0.425 408 V N -1.114 118.833 119.914 0.054 0.000 3.477 408 V HA 0.527 4.643 4.120 -0.007 0.000 0.297 408 V C 0.586 176.723 176.094 0.073 0.000 1.433 408 V CA -0.072 62.264 62.300 0.059 0.000 1.052 408 V CB -0.523 31.335 31.823 0.059 0.000 0.895 408 V HN 0.298 nan 8.190 nan 0.000 0.438 409 L N 0.000 121.275 121.223 0.087 0.000 2.949 409 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 409 L CA 0.000 54.902 54.840 0.104 0.000 0.813 409 L CB 0.000 42.145 42.059 0.143 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502