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 3gnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 M N 3.565 123.133 119.600 -0.053 0.000 2.211 2 M HA 0.291 4.766 4.480 -0.009 0.000 0.356 2 M C 1.957 178.159 176.300 -0.164 0.000 1.216 2 M CA -0.136 55.120 55.300 -0.073 0.000 1.134 2 M CB 0.938 33.509 32.600 -0.049 0.000 1.564 2 M HN 1.067 nan 8.290 nan 0.000 0.463 3 S N 2.738 118.289 115.700 -0.247 0.000 2.374 3 S HA -0.127 4.338 4.470 -0.009 0.000 0.227 3 S C 0.139 174.364 174.600 -0.626 0.000 1.037 3 S CA 1.145 59.093 58.200 -0.420 0.000 1.024 3 S CB -0.215 62.682 63.200 -0.505 0.000 0.861 3 S HN 0.649 nan 8.310 nan 0.000 0.456 4 Y N 0.791 120.927 120.300 -0.272 0.000 2.534 4 Y HA 0.553 5.097 4.550 -0.009 0.000 0.345 4 Y C -0.039 175.549 175.900 -0.520 0.000 1.031 4 Y CA -0.796 57.016 58.100 -0.480 0.000 1.022 4 Y CB 2.141 40.220 38.460 -0.635 0.000 1.292 4 Y HN 0.184 nan 8.280 nan 0.000 0.459 5 T N -2.151 112.130 114.554 -0.455 0.000 2.893 5 T HA 0.712 5.057 4.350 -0.009 0.000 0.291 5 T C -1.352 173.031 174.700 -0.528 0.000 1.028 5 T CA -0.840 61.048 62.100 -0.353 0.000 0.995 5 T CB 1.308 70.101 68.868 -0.124 0.000 1.051 5 T HN 0.535 nan 8.240 nan 0.000 0.470 6 W N 0.915 122.268 121.300 0.089 0.000 2.785 6 W HA 0.466 5.121 4.660 -0.009 0.000 0.333 6 W C 1.400 177.947 176.519 0.046 0.000 1.062 6 W CA -0.798 56.584 57.345 0.062 0.000 1.233 6 W CB 2.194 31.673 29.460 0.033 0.000 1.413 6 W HN 0.935 nan 8.180 nan 0.000 0.489 7 T N -1.949 112.773 114.554 0.279 0.000 3.035 7 T HA 0.281 4.626 4.350 -0.009 0.000 0.259 7 T C 1.457 176.243 174.700 0.143 0.000 1.078 7 T CA 0.999 63.197 62.100 0.163 0.000 1.132 7 T CB -0.011 68.930 68.868 0.122 0.000 0.900 7 T HN 1.233 nan 8.240 nan 0.000 0.480 8 G N 1.066 109.965 108.800 0.165 0.000 2.201 8 G HA2 0.073 4.028 3.960 -0.009 0.000 0.212 8 G HA3 0.073 4.028 3.960 -0.009 0.000 0.212 8 G C 0.264 175.197 174.900 0.055 0.000 0.994 8 G CA -0.147 45.006 45.100 0.088 0.000 0.644 8 G HN 1.080 nan 8.290 nan 0.000 0.508 9 A N 0.741 123.607 122.820 0.077 0.000 2.425 9 A HA 0.710 5.025 4.320 -0.009 0.000 0.249 9 A C 0.454 178.056 177.584 0.031 0.000 1.084 9 A CA 0.022 52.090 52.037 0.051 0.000 0.781 9 A CB 0.496 19.534 19.000 0.063 0.000 1.019 9 A HN 0.747 nan 8.150 nan 0.000 0.490 10 L N 1.690 122.914 121.223 0.002 0.000 2.453 10 L HA 0.310 4.645 4.340 -0.009 0.000 0.261 10 L C 0.472 177.328 176.870 -0.024 0.000 1.179 10 L CA 0.067 54.888 54.840 -0.031 0.000 0.813 10 L CB 0.561 42.603 42.059 -0.028 0.000 1.110 10 L HN 0.562 nan 8.230 nan 0.000 0.466 11 I N 1.390 121.926 120.570 -0.058 0.000 2.337 11 I HA 0.218 4.382 4.170 -0.009 0.000 0.291 11 I C 0.095 176.201 176.117 -0.019 0.000 1.046 11 I CA -0.233 61.045 61.300 -0.036 0.000 1.324 11 I CB 0.691 38.648 38.000 -0.072 0.000 1.409 11 I HN 0.646 nan 8.210 nan 0.000 0.494 12 T N 4.715 119.270 114.554 0.002 0.000 2.885 12 T HA 0.599 4.944 4.350 -0.009 0.000 0.285 12 T C -2.615 172.098 174.700 0.023 0.000 1.019 12 T CA -2.173 59.932 62.100 0.008 0.000 1.010 12 T CB 2.002 70.875 68.868 0.008 0.000 1.022 12 T HN 0.242 nan 8.240 nan 0.000 0.466 13 P HA 0.281 nan 4.420 nan 0.000 0.276 13 P C 0.454 177.776 177.300 0.037 0.000 1.244 13 P CA -0.719 62.404 63.100 0.038 0.000 0.801 13 P CB 0.618 32.341 31.700 0.039 0.000 1.006 14 C N 0.064 119.391 119.300 0.044 0.000 2.470 14 C HA 0.874 5.329 4.460 -0.009 0.000 0.311 14 C C 0.336 175.346 174.990 0.032 0.000 1.387 14 C CA -0.511 58.529 59.018 0.037 0.000 1.783 14 C CB -1.613 26.154 27.740 0.045 0.000 2.416 14 C HN 0.766 nan 8.230 nan 0.000 0.558 15 A N -0.120 122.720 122.820 0.033 0.000 2.485 15 A HA 0.657 4.972 4.320 -0.009 0.000 0.299 15 A C -0.344 177.264 177.584 0.040 0.000 0.947 15 A CA -0.115 51.942 52.037 0.033 0.000 0.595 15 A CB -0.845 18.176 19.000 0.036 0.000 1.397 15 A HN 1.876 nan 8.150 nan 0.000 0.462 16 A N -0.074 122.770 122.820 0.041 0.000 2.448 16 A HA 0.568 4.882 4.320 -0.009 0.000 0.239 16 A C 0.118 177.743 177.584 0.067 0.000 1.080 16 A CA 0.646 52.712 52.037 0.049 0.000 0.779 16 A CB -0.035 18.992 19.000 0.044 0.000 1.026 16 A HN 0.692 nan 8.150 nan 0.000 0.499 17 E N 0.970 121.217 120.200 0.079 0.000 2.255 17 E HA 0.243 4.588 4.350 -0.009 0.000 0.256 17 E C -1.202 175.482 176.600 0.139 0.000 0.887 17 E CA -0.678 55.786 56.400 0.106 0.000 0.782 17 E CB 1.401 31.155 29.700 0.091 0.000 1.214 17 E HN 0.610 nan 8.360 nan 0.000 0.417 18 E N 1.336 121.654 120.200 0.197 0.000 2.289 18 E HA 0.090 4.435 4.350 -0.009 0.000 0.278 18 E C 0.451 177.276 176.600 0.375 0.000 1.032 18 E CA -0.020 56.540 56.400 0.267 0.000 0.854 18 E CB 1.425 31.296 29.700 0.286 0.000 1.046 18 E HN 0.562 nan 8.360 nan 0.000 0.409 19 S N 1.641 117.550 115.700 0.349 0.000 2.559 19 S HA 0.183 4.648 4.470 -0.009 0.000 0.226 19 S C 0.506 175.393 174.600 0.479 0.000 1.030 19 S CA -0.208 58.205 58.200 0.355 0.000 0.956 19 S CB 0.619 63.956 63.200 0.229 0.000 0.900 19 S HN 0.195 nan 8.310 nan 0.000 0.510 20 K N 1.009 121.681 120.400 0.452 0.000 2.203 20 K HA 0.538 4.852 4.320 -0.009 0.000 0.251 20 K C -1.468 175.308 176.600 0.294 0.000 0.944 20 K CA -0.900 55.610 56.287 0.372 0.000 0.829 20 K CB 1.846 34.471 32.500 0.209 0.000 1.125 20 K HN 0.105 nan 8.250 nan 0.000 0.430 21 L N 4.245 125.652 121.223 0.307 0.000 2.313 21 L HA 0.285 4.619 4.340 -0.009 0.000 0.282 21 L C -2.413 174.433 176.870 -0.041 0.000 1.092 21 L CA -1.523 53.364 54.840 0.079 0.000 0.831 21 L CB 0.230 42.447 42.059 0.262 0.000 1.159 21 L HN 0.420 nan 8.230 nan 0.000 0.442 22 P HA 0.110 nan 4.420 nan 0.000 0.269 22 P C -0.774 176.411 177.300 -0.191 0.000 1.217 22 P CA 0.172 63.169 63.100 -0.172 0.000 0.783 22 P CB 0.367 31.950 31.700 -0.195 0.000 0.898 23 I N 1.803 122.236 120.570 -0.228 0.000 2.282 23 I HA 0.258 4.423 4.170 -0.009 0.000 0.290 23 I C 0.429 176.464 176.117 -0.136 0.000 1.090 23 I CA -0.067 61.075 61.300 -0.262 0.000 1.231 23 I CB -0.277 37.528 38.000 -0.325 0.000 1.434 23 I HN 0.328 nan 8.210 nan 0.000 0.487 24 N N 7.018 125.660 118.700 -0.097 0.000 2.296 24 N HA 0.415 5.150 4.740 -0.009 0.000 0.294 24 N C -2.122 173.370 175.510 -0.030 0.000 1.033 24 N CA -1.611 51.404 53.050 -0.059 0.000 0.839 24 N CB 2.476 40.926 38.487 -0.061 0.000 1.395 24 N HN 0.009 nan 8.380 nan 0.000 0.479 25 P HA -0.149 nan 4.420 nan 0.000 0.216 25 P C 1.108 178.412 177.300 0.007 0.000 1.153 25 P CA 1.181 64.275 63.100 -0.009 0.000 0.858 25 P CB 0.274 31.965 31.700 -0.014 0.000 0.789 26 L N -0.453 120.775 121.223 0.009 0.000 2.027 26 L HA -0.153 4.182 4.340 -0.009 0.000 0.206 26 L C 2.667 179.603 176.870 0.110 0.000 1.074 26 L CA 2.128 56.989 54.840 0.035 0.000 0.745 26 L CB -1.218 40.839 42.059 -0.004 0.000 0.898 26 L HN 0.108 nan 8.230 nan 0.000 0.433 27 S N -0.534 115.207 115.700 0.067 0.000 2.368 27 S HA -0.197 4.268 4.470 -0.009 0.000 0.224 27 S C 1.747 176.375 174.600 0.047 0.000 1.029 27 S CA 1.383 59.619 58.200 0.060 0.000 0.988 27 S CB -0.702 62.519 63.200 0.036 0.000 0.838 27 S HN 0.355 nan 8.310 nan 0.000 0.462 28 N N 1.713 120.439 118.700 0.043 0.000 2.272 28 N HA -0.046 4.688 4.740 -0.009 0.000 0.185 28 N C 1.619 177.152 175.510 0.038 0.000 1.014 28 N CA 1.357 54.438 53.050 0.051 0.000 0.870 28 N CB -0.552 37.959 38.487 0.040 0.000 0.975 28 N HN 0.453 nan 8.380 nan 0.000 0.433 29 S N -0.439 115.286 115.700 0.041 0.000 2.402 29 S HA -0.058 4.407 4.470 -0.009 0.000 0.229 29 S C 1.574 176.194 174.600 0.033 0.000 1.021 29 S CA 0.588 58.799 58.200 0.018 0.000 0.974 29 S CB -0.167 63.063 63.200 0.050 0.000 0.800 29 S HN 0.372 nan 8.310 nan 0.000 0.484 30 L N 0.129 121.383 121.223 0.053 0.000 2.127 30 L HA 0.461 4.796 4.340 -0.009 0.000 0.203 30 L C 0.251 177.174 176.870 0.088 0.000 1.080 30 L CA 1.379 56.259 54.840 0.066 0.000 0.768 30 L CB 0.093 41.923 42.059 -0.383 0.000 0.924 30 L HN 0.274 nan 8.230 nan 0.000 0.444 31 L N -0.791 120.453 121.223 0.035 0.000 2.596 31 L HA 0.355 4.689 4.340 -0.009 0.000 0.265 31 L C 0.229 177.133 176.870 0.057 0.000 0.962 31 L CA -0.466 54.390 54.840 0.028 0.000 0.891 31 L CB 1.283 43.363 42.059 0.035 0.000 1.248 31 L HN -0.099 nan 8.230 nan 0.000 0.410 32 R N 0.626 121.136 120.500 0.017 0.000 2.173 32 R HA 0.180 4.515 4.340 -0.009 0.000 0.208 32 R C 0.317 176.739 176.300 0.203 0.000 1.035 32 R CA 0.784 56.949 56.100 0.108 0.000 1.004 32 R CB -0.087 30.260 30.300 0.078 0.000 0.917 32 R HN 0.588 nan 8.270 nan 0.000 0.462 33 H N 1.619 120.704 119.070 0.024 0.000 2.970 33 H HA 0.030 4.581 4.556 -0.008 0.000 0.226 33 H C 0.798 176.092 175.328 -0.057 0.000 1.909 33 H CA -0.270 55.739 56.048 -0.064 0.000 1.388 33 H CB 0.000 29.746 29.762 -0.028 0.000 1.773 33 H HN 0.427 nan 8.280 nan 0.000 0.559 34 H N 0.296 119.471 119.070 0.174 0.000 2.422 34 H HA -0.145 4.406 4.556 -0.009 0.000 0.298 34 H C 0.708 176.130 175.328 0.158 0.000 1.098 34 H CA 1.070 57.204 56.048 0.143 0.000 1.315 34 H CB -0.121 29.702 29.762 0.102 0.000 1.382 34 H HN 0.528 nan 8.280 nan 0.000 0.523 35 N N 0.326 118.994 118.700 -0.054 0.000 2.512 35 N HA 0.016 4.751 4.740 -0.009 0.000 0.183 35 N C 1.544 177.123 175.510 0.115 0.000 1.073 35 N CA 0.399 53.488 53.050 0.065 0.000 0.911 35 N CB 0.033 38.494 38.487 -0.043 0.000 0.964 35 N HN 0.332 nan 8.380 nan 0.000 0.447 36 M N 0.249 119.925 119.600 0.125 0.000 2.506 36 M HA 0.044 4.519 4.480 -0.009 0.000 0.260 36 M C -0.109 176.342 176.300 0.252 0.000 1.104 36 M CA 0.499 55.900 55.300 0.170 0.000 1.112 36 M CB 0.537 33.229 32.600 0.153 0.000 1.401 36 M HN -0.131 nan 8.290 nan 0.000 0.473 37 V N 1.382 121.453 119.914 0.262 0.000 2.407 37 V HA 0.263 4.378 4.120 -0.009 0.000 0.278 37 V C -0.725 175.587 176.094 0.364 0.000 1.037 37 V CA -0.670 61.788 62.300 0.263 0.000 0.900 37 V CB 0.257 32.242 31.823 0.269 0.000 0.983 37 V HN 0.296 nan 8.190 nan 0.000 0.459 38 Y N 2.816 123.205 120.300 0.150 0.000 2.615 38 Y HA 0.923 5.467 4.550 -0.008 0.000 0.341 38 Y C -0.427 175.409 175.900 -0.105 0.000 1.089 38 Y CA -1.492 56.676 58.100 0.113 0.000 1.049 38 Y CB 1.727 40.256 38.460 0.116 0.000 1.296 38 Y HN 0.661 nan 8.280 nan 0.000 0.470 39 A N 1.711 124.470 122.820 -0.102 0.000 2.342 39 A HA 0.645 4.960 4.320 -0.009 0.000 0.323 39 A C -0.056 177.587 177.584 0.098 0.000 1.125 39 A CA -0.402 51.441 52.037 -0.323 0.000 0.785 39 A CB 0.395 18.993 19.000 -0.670 0.000 1.221 39 A HN 1.085 nan 8.150 nan 0.000 0.463 40 T N 0.315 114.942 114.554 0.121 0.000 2.903 40 T HA 0.510 4.855 4.350 -0.009 0.000 0.314 40 T C 0.437 175.200 174.700 0.104 0.000 1.078 40 T CA 0.530 62.743 62.100 0.187 0.000 1.114 40 T CB 0.520 69.509 68.868 0.201 0.000 0.987 40 T HN 1.606 nan 8.240 nan 0.000 0.548 41 T N -1.827 112.787 114.554 0.099 0.000 2.816 41 T HA 0.455 4.800 4.350 -0.009 0.000 0.299 41 T C 1.205 175.936 174.700 0.051 0.000 1.230 41 T CA -0.526 61.619 62.100 0.074 0.000 1.007 41 T CB 1.171 70.086 68.868 0.079 0.000 1.289 41 T HN 0.366 nan 8.240 nan 0.000 0.508 42 S N -0.147 115.577 115.700 0.040 0.000 2.413 42 S HA -0.182 4.283 4.470 -0.009 0.000 0.237 42 S C 1.991 176.591 174.600 0.000 0.000 1.044 42 S CA 1.618 59.829 58.200 0.017 0.000 1.024 42 S CB -0.510 62.700 63.200 0.017 0.000 0.829 42 S HN 0.638 nan 8.310 nan 0.000 0.475 43 R N 0.875 121.382 120.500 0.011 0.000 2.189 43 R HA -0.020 4.315 4.340 -0.009 0.000 0.223 43 R C 1.937 178.228 176.300 -0.015 0.000 1.092 43 R CA 1.399 57.498 56.100 -0.001 0.000 0.989 43 R CB -0.255 30.052 30.300 0.010 0.000 0.876 43 R HN 0.495 nan 8.270 nan 0.000 0.457 44 S N -1.000 114.695 115.700 -0.009 0.000 2.582 44 S HA 0.290 4.755 4.470 -0.009 0.000 0.234 44 S C 1.517 176.092 174.600 -0.042 0.000 0.961 44 S CA 0.030 58.217 58.200 -0.021 0.000 0.953 44 S CB 1.032 64.231 63.200 -0.001 0.000 0.800 44 S HN 0.244 nan 8.310 nan 0.000 0.471 45 A N 2.917 125.702 122.820 -0.058 0.000 1.873 45 A HA -0.039 4.276 4.320 -0.009 0.000 0.215 45 A C 2.463 179.945 177.584 -0.169 0.000 1.186 45 A CA 1.768 53.745 52.037 -0.100 0.000 0.616 45 A CB -1.337 17.600 19.000 -0.106 0.000 0.823 45 A HN 0.860 nan 8.150 nan 0.000 0.442 46 S N -0.313 115.284 115.700 -0.172 0.000 2.400 46 S HA -0.153 4.312 4.470 -0.009 0.000 0.232 46 S C 1.699 176.199 174.600 -0.167 0.000 1.025 46 S CA 1.597 59.667 58.200 -0.217 0.000 0.993 46 S CB -0.539 62.561 63.200 -0.168 0.000 0.808 46 S HN 0.210 nan 8.310 nan 0.000 0.478 47 L N 1.727 122.885 121.223 -0.107 0.000 2.017 47 L HA 0.125 4.460 4.340 -0.009 0.000 0.208 47 L C 2.867 179.701 176.870 -0.060 0.000 1.073 47 L CA 1.648 56.446 54.840 -0.070 0.000 0.745 47 L CB -1.294 40.736 42.059 -0.049 0.000 0.894 47 L HN 0.309 nan 8.230 nan 0.000 0.432 48 R N -0.162 120.297 120.500 -0.068 0.000 2.073 48 R HA -0.146 4.189 4.340 -0.009 0.000 0.234 48 R C 2.251 178.509 176.300 -0.071 0.000 1.134 48 R CA 1.459 57.532 56.100 -0.044 0.000 0.952 48 R CB -0.445 29.833 30.300 -0.037 0.000 0.850 48 R HN 0.444 nan 8.270 nan 0.000 0.433 49 Q N 0.014 119.695 119.800 -0.199 0.000 2.133 49 Q HA -0.223 4.112 4.340 -0.009 0.000 0.208 49 Q C 1.988 177.934 176.000 -0.091 0.000 0.991 49 Q CA 1.922 57.536 55.803 -0.315 0.000 0.867 49 Q CB -0.186 28.085 28.738 -0.779 0.000 0.911 49 Q HN 0.242 nan 8.270 nan 0.000 0.417 50 K N 0.932 121.290 120.400 -0.071 0.000 2.057 50 K HA -0.152 4.163 4.320 -0.009 0.000 0.207 50 K C 1.800 178.475 176.600 0.125 0.000 1.049 50 K CA 1.165 57.471 56.287 0.031 0.000 0.931 50 K CB 0.095 32.596 32.500 0.001 0.000 0.714 50 K HN 0.119 nan 8.250 nan 0.000 0.440 51 K N 0.423 120.891 120.400 0.113 0.000 2.148 51 K HA -0.076 4.239 4.320 -0.009 0.000 0.204 51 K C 1.822 178.628 176.600 0.344 0.000 1.050 51 K CA 1.315 57.714 56.287 0.187 0.000 0.942 51 K CB 0.072 32.647 32.500 0.125 0.000 0.724 51 K HN 0.140 nan 8.250 nan 0.000 0.446 52 V N -1.751 118.318 119.914 0.260 0.000 3.649 52 V HA 0.081 4.196 4.120 -0.009 0.000 0.275 52 V C 0.356 176.490 176.094 0.066 0.000 1.281 52 V CA 0.122 62.574 62.300 0.253 0.000 1.143 52 V CB 0.110 32.044 31.823 0.185 0.000 0.892 52 V HN -0.066 nan 8.190 nan 0.000 0.441 53 T N 4.270 118.938 114.554 0.191 0.000 2.801 53 T HA 0.736 5.080 4.350 -0.009 0.000 0.306 53 T C -0.796 174.005 174.700 0.167 0.000 1.020 53 T CA -0.060 62.139 62.100 0.165 0.000 0.948 53 T CB 0.185 69.304 68.868 0.417 0.000 0.962 53 T HN 0.583 nan 8.240 nan 0.000 0.465 54 F N -0.323 119.726 119.950 0.165 0.000 2.713 54 F HA 0.662 5.184 4.527 -0.009 0.000 0.311 54 F C -0.753 175.085 175.800 0.064 0.000 1.141 54 F CA -1.597 56.463 58.000 0.100 0.000 0.939 54 F CB 0.691 39.740 39.000 0.081 0.000 1.325 54 F HN 0.116 nan 8.300 nan 0.000 0.453 55 D N 0.667 121.235 120.400 0.280 0.000 2.339 55 D HA 0.428 5.063 4.640 -0.009 0.000 0.245 55 D C -0.803 175.646 176.300 0.247 0.000 1.115 55 D CA -0.012 54.087 54.000 0.166 0.000 0.917 55 D CB 0.968 41.834 40.800 0.109 0.000 1.192 55 D HN 0.533 nan 8.370 nan 0.000 0.428 56 R N 1.054 121.641 120.500 0.144 0.000 2.494 56 R HA 0.486 4.821 4.340 -0.009 0.000 0.305 56 R C -0.911 175.428 176.300 0.066 0.000 0.959 56 R CA -0.882 55.303 56.100 0.141 0.000 0.864 56 R CB 1.199 31.557 30.300 0.096 0.000 1.159 56 R HN 0.340 nan 8.270 nan 0.000 0.446 57 L N -0.131 121.121 121.223 0.049 0.000 2.309 57 L HA 0.631 4.966 4.340 -0.009 0.000 0.282 57 L C -0.629 176.244 176.870 0.004 0.000 1.036 57 L CA -0.145 54.704 54.840 0.015 0.000 0.806 57 L CB 1.688 43.749 42.059 0.003 0.000 1.220 57 L HN 0.627 nan 8.230 nan 0.000 0.429 58 Q N 2.838 122.631 119.800 -0.011 0.000 2.275 58 Q HA 0.693 5.028 4.340 -0.009 0.000 0.266 58 Q C -2.025 173.953 176.000 -0.035 0.000 1.002 58 Q CA -0.596 55.194 55.803 -0.021 0.000 0.761 58 Q CB 2.250 30.964 28.738 -0.039 0.000 1.255 58 Q HN 0.747 nan 8.270 nan 0.000 0.446 59 V N 5.708 125.607 119.914 -0.024 0.000 2.407 59 V HA 0.433 4.547 4.120 -0.009 0.000 0.291 59 V C -0.312 175.788 176.094 0.009 0.000 1.018 59 V CA -0.617 61.666 62.300 -0.028 0.000 0.842 59 V CB 1.300 33.102 31.823 -0.034 0.000 0.996 59 V HN 0.743 nan 8.190 nan 0.000 0.426 60 L N 5.074 126.261 121.223 -0.061 0.000 2.343 60 L HA 0.740 5.075 4.340 -0.009 0.000 0.275 60 L C -0.172 176.724 176.870 0.043 0.000 1.056 60 L CA -0.404 54.370 54.840 -0.110 0.000 0.804 60 L CB 1.551 43.384 42.059 -0.376 0.000 1.203 60 L HN 0.766 nan 8.230 nan 0.000 0.440 61 D N -1.102 119.400 120.400 0.169 0.000 2.732 61 D HA 0.170 4.804 4.640 -0.009 0.000 0.292 61 D C -0.015 176.377 176.300 0.154 0.000 1.135 61 D CA -0.584 53.505 54.000 0.149 0.000 1.071 61 D CB 0.756 41.660 40.800 0.173 0.000 1.457 61 D HN 0.280 nan 8.370 nan 0.000 0.547 62 D N -1.026 119.403 120.400 0.049 0.000 2.144 62 D HA -0.145 4.489 4.640 -0.009 0.000 0.199 62 D C 1.708 178.023 176.300 0.025 0.000 0.984 62 D CA 1.211 55.208 54.000 -0.005 0.000 0.834 62 D CB -0.219 40.517 40.800 -0.105 0.000 0.955 62 D HN 0.410 nan 8.370 nan 0.000 0.465 63 H N -0.550 118.598 119.070 0.130 0.000 2.352 63 H HA -0.167 4.384 4.556 -0.009 0.000 0.299 63 H C 2.031 177.419 175.328 0.100 0.000 1.097 63 H CA 1.111 57.231 56.048 0.120 0.000 1.311 63 H CB -0.660 29.201 29.762 0.164 0.000 1.377 63 H HN 0.306 nan 8.280 nan 0.000 0.504 64 Y N 1.854 122.224 120.300 0.117 0.000 2.114 64 Y HA -0.215 4.330 4.550 -0.009 0.000 0.284 64 Y C 2.712 178.574 175.900 -0.063 0.000 1.143 64 Y CA 1.605 59.637 58.100 -0.114 0.000 1.135 64 Y CB -0.122 38.153 38.460 -0.307 0.000 0.980 64 Y HN -0.049 nan 8.280 nan 0.000 0.499 65 R N 0.056 120.652 120.500 0.160 0.000 2.096 65 R HA -0.158 4.177 4.340 -0.009 0.000 0.235 65 R C 1.767 178.060 176.300 -0.012 0.000 1.127 65 R CA 1.458 57.596 56.100 0.063 0.000 0.968 65 R CB -0.356 30.002 30.300 0.096 0.000 0.861 65 R HN 0.415 nan 8.270 nan 0.000 0.440 66 D N 0.079 120.488 120.400 0.014 0.000 2.097 66 D HA -0.126 4.508 4.640 -0.009 0.000 0.195 66 D C 1.957 178.248 176.300 -0.014 0.000 0.989 66 D CA 1.104 55.112 54.000 0.013 0.000 0.827 66 D CB -0.206 40.627 40.800 0.056 0.000 0.966 66 D HN -0.008 nan 8.370 nan 0.000 0.456 67 V N 1.262 121.149 119.914 -0.045 0.000 2.358 67 V HA -0.167 3.947 4.120 -0.009 0.000 0.246 67 V C 2.588 178.623 176.094 -0.098 0.000 1.047 67 V CA 0.882 63.142 62.300 -0.066 0.000 1.035 67 V CB -0.382 31.376 31.823 -0.108 0.000 0.658 67 V HN 0.241 nan 8.190 nan 0.000 0.452 68 L N -0.115 120.988 121.223 -0.201 0.000 1.990 68 L HA -0.267 4.068 4.340 -0.009 0.000 0.213 68 L C 2.692 179.505 176.870 -0.095 0.000 1.072 68 L CA 2.089 56.809 54.840 -0.200 0.000 0.755 68 L CB -0.370 41.534 42.059 -0.258 0.000 0.889 68 L HN 0.333 nan 8.230 nan 0.000 0.432 69 K N -0.350 120.012 120.400 -0.064 0.000 2.097 69 K HA -0.221 4.094 4.320 -0.009 0.000 0.206 69 K C 1.856 178.443 176.600 -0.021 0.000 1.049 69 K CA 1.716 57.983 56.287 -0.033 0.000 0.933 69 K CB -0.098 32.391 32.500 -0.017 0.000 0.717 69 K HN 0.462 nan 8.250 nan 0.000 0.442 70 E N 0.546 120.737 120.200 -0.014 0.000 2.051 70 E HA -0.175 4.170 4.350 -0.009 0.000 0.192 70 E C 2.053 178.653 176.600 0.001 0.000 0.991 70 E CA 1.372 57.775 56.400 0.004 0.000 0.799 70 E CB -0.062 29.652 29.700 0.024 0.000 0.748 70 E HN 0.272 nan 8.360 nan 0.000 0.449 71 M N 0.614 120.212 119.600 -0.004 0.000 2.086 71 M HA -0.180 4.295 4.480 -0.009 0.000 0.261 71 M C 2.153 178.428 176.300 -0.042 0.000 1.067 71 M CA 1.516 56.802 55.300 -0.023 0.000 1.116 71 M CB -0.202 32.382 32.600 -0.027 0.000 1.348 71 M HN -0.056 nan 8.290 nan 0.000 0.407 72 K N 0.511 120.886 120.400 -0.042 0.000 2.063 72 K HA -0.135 4.180 4.320 -0.009 0.000 0.208 72 K C 2.155 178.740 176.600 -0.024 0.000 1.048 72 K CA 1.531 57.795 56.287 -0.037 0.000 0.928 72 K CB -0.429 32.050 32.500 -0.036 0.000 0.713 72 K HN 0.318 nan 8.250 nan 0.000 0.442 73 A N 2.262 125.071 122.820 -0.019 0.000 1.892 73 A HA -0.251 4.064 4.320 -0.009 0.000 0.218 73 A C 1.956 179.531 177.584 -0.016 0.000 1.188 73 A CA 1.779 53.809 52.037 -0.013 0.000 0.631 73 A CB -0.372 18.624 19.000 -0.007 0.000 0.822 73 A HN 0.198 nan 8.150 nan 0.000 0.447 74 K N -0.517 119.869 120.400 -0.022 0.000 2.057 74 K HA -0.068 4.247 4.320 -0.009 0.000 0.207 74 K C 2.322 178.900 176.600 -0.037 0.000 1.049 74 K CA 1.121 57.389 56.287 -0.031 0.000 0.931 74 K CB -0.461 32.013 32.500 -0.043 0.000 0.714 74 K HN 0.453 nan 8.250 nan 0.000 0.440 75 A N 1.961 124.758 122.820 -0.039 0.000 1.986 75 A HA -0.176 4.139 4.320 -0.009 0.000 0.220 75 A C 2.137 179.713 177.584 -0.014 0.000 1.171 75 A CA 2.211 54.230 52.037 -0.029 0.000 0.640 75 A CB -0.595 18.391 19.000 -0.023 0.000 0.811 75 A HN 0.426 nan 8.150 nan 0.000 0.451 76 S N -0.525 115.167 115.700 -0.012 0.000 2.607 76 S HA -0.036 4.429 4.470 -0.009 0.000 0.224 76 S C 1.451 176.048 174.600 -0.006 0.000 0.969 76 S CA 1.203 59.400 58.200 -0.005 0.000 0.927 76 S CB -0.967 62.231 63.200 -0.003 0.000 0.772 76 S HN 0.753 nan 8.310 nan 0.000 0.533 77 T N -1.047 113.499 114.554 -0.012 0.000 3.067 77 T HA 0.237 4.582 4.350 -0.009 0.000 0.261 77 T C 0.571 175.263 174.700 -0.013 0.000 1.110 77 T CA -0.074 62.018 62.100 -0.012 0.000 1.113 77 T CB -0.427 68.431 68.868 -0.017 0.000 0.917 77 T HN 0.191 nan 8.240 nan 0.000 0.499 78 V N 2.006 121.911 119.914 -0.014 0.000 2.583 78 V HA 0.391 4.506 4.120 -0.009 0.000 0.287 78 V C 0.075 176.165 176.094 -0.006 0.000 1.051 78 V CA -0.730 61.560 62.300 -0.016 0.000 1.010 78 V CB 1.231 33.041 31.823 -0.022 0.000 0.988 78 V HN 0.424 nan 8.190 nan 0.000 0.478 79 K N 3.955 124.351 120.400 -0.006 0.000 2.507 79 K HA 0.708 5.023 4.320 -0.009 0.000 0.253 79 K C -0.538 176.062 176.600 -0.000 0.000 0.969 79 K CA -0.391 55.897 56.287 0.001 0.000 0.908 79 K CB 1.247 33.748 32.500 0.002 0.000 1.127 79 K HN 0.807 nan 8.250 nan 0.000 0.437 80 A N 4.305 127.128 122.820 0.005 0.000 2.301 80 A HA 0.391 4.706 4.320 -0.009 0.000 0.312 80 A C -0.722 176.874 177.584 0.019 0.000 1.182 80 A CA -0.739 51.300 52.037 0.005 0.000 0.826 80 A CB 0.473 19.471 19.000 -0.002 0.000 1.134 80 A HN 0.854 nan 8.150 nan 0.000 0.501 81 K N 1.949 122.363 120.400 0.023 0.000 2.110 81 K HA 0.618 4.932 4.320 -0.009 0.000 0.263 81 K C -0.868 175.756 176.600 0.040 0.000 0.975 81 K CA -0.709 55.595 56.287 0.028 0.000 0.895 81 K CB 1.093 33.607 32.500 0.024 0.000 1.060 81 K HN 0.380 nan 8.250 nan 0.000 0.448 82 L N 3.519 124.761 121.223 0.032 0.000 2.331 82 L HA 0.231 4.565 4.340 -0.009 0.000 0.278 82 L C -0.932 175.927 176.870 -0.018 0.000 1.106 82 L CA -0.406 54.447 54.840 0.022 0.000 0.824 82 L CB 0.551 42.620 42.059 0.017 0.000 1.142 82 L HN 0.666 nan 8.230 nan 0.000 0.443 83 L N 3.869 125.073 121.223 -0.031 0.000 2.395 83 L HA 0.387 4.722 4.340 -0.009 0.000 0.269 83 L C 0.500 177.284 176.870 -0.144 0.000 1.133 83 L CA 0.403 55.207 54.840 -0.060 0.000 0.812 83 L CB 1.282 43.316 42.059 -0.042 0.000 1.125 83 L HN 0.864 nan 8.230 nan 0.000 0.452 84 S N 2.637 118.260 115.700 -0.130 0.000 2.603 84 S HA 0.299 4.764 4.470 -0.009 0.000 0.268 84 S C 1.490 175.984 174.600 -0.177 0.000 1.317 84 S CA -0.609 57.495 58.200 -0.160 0.000 1.012 84 S CB 0.452 63.584 63.200 -0.113 0.000 0.926 84 S HN 0.489 nan 8.310 nan 0.000 0.539 85 I N 0.869 121.320 120.570 -0.198 0.000 2.118 85 I HA -0.249 3.916 4.170 -0.009 0.000 0.241 85 I C 2.841 178.878 176.117 -0.133 0.000 1.070 85 I CA 2.183 63.376 61.300 -0.178 0.000 1.327 85 I CB -0.569 37.329 38.000 -0.169 0.000 1.034 85 I HN 0.932 nan 8.210 nan 0.000 0.405 86 E N 1.361 121.493 120.200 -0.114 0.000 2.049 86 E HA -0.296 4.049 4.350 -0.009 0.000 0.198 86 E C 2.038 178.581 176.600 -0.095 0.000 1.007 86 E CA 1.937 58.281 56.400 -0.093 0.000 0.809 86 E CB -0.072 29.581 29.700 -0.077 0.000 0.749 86 E HN 0.469 nan 8.360 nan 0.000 0.450 87 E N -0.060 120.079 120.200 -0.101 0.000 2.058 87 E HA -0.249 4.095 4.350 -0.009 0.000 0.194 87 E C 2.089 178.597 176.600 -0.153 0.000 0.997 87 E CA 1.074 57.406 56.400 -0.112 0.000 0.801 87 E CB -0.229 29.412 29.700 -0.099 0.000 0.746 87 E HN 0.444 nan 8.360 nan 0.000 0.450 88 A N 0.738 123.467 122.820 -0.153 0.000 1.898 88 A HA -0.185 4.130 4.320 -0.009 0.000 0.216 88 A C 2.458 179.961 177.584 -0.135 0.000 1.181 88 A CA 1.223 53.163 52.037 -0.162 0.000 0.620 88 A CB -0.842 18.082 19.000 -0.126 0.000 0.819 88 A HN 0.374 nan 8.150 nan 0.000 0.442 89 C N -0.719 118.516 119.300 -0.107 0.000 2.413 89 C HA -0.085 4.370 4.460 -0.009 0.000 0.276 89 C C 2.635 177.570 174.990 -0.091 0.000 1.248 89 C CA 1.488 60.454 59.018 -0.087 0.000 1.742 89 C CB -0.992 26.700 27.740 -0.079 0.000 2.017 89 C HN 0.552 nan 8.230 nan 0.000 0.481 90 K N 0.767 121.113 120.400 -0.090 0.000 2.211 90 K HA -0.012 4.303 4.320 -0.009 0.000 0.204 90 K C 1.465 178.031 176.600 -0.056 0.000 1.047 90 K CA 0.992 57.240 56.287 -0.064 0.000 0.935 90 K CB -0.381 32.086 32.500 -0.055 0.000 0.728 90 K HN 0.510 nan 8.250 nan 0.000 0.452 91 L N 0.225 121.367 121.223 -0.136 0.000 2.591 91 L HA 0.041 4.375 4.340 -0.009 0.000 0.228 91 L C 0.101 176.884 176.870 -0.146 0.000 1.133 91 L CA 0.105 54.829 54.840 -0.193 0.000 0.880 91 L CB -0.099 41.717 42.059 -0.405 0.000 1.033 91 L HN -0.077 nan 8.230 nan 0.000 0.450 92 T N 1.663 116.144 114.554 -0.122 0.000 2.780 92 T HA 0.228 4.573 4.350 -0.009 0.000 0.294 92 T C -2.315 172.254 174.700 -0.218 0.000 0.949 92 T CA -1.174 60.847 62.100 -0.131 0.000 1.074 92 T CB 1.074 69.885 68.868 -0.096 0.000 0.910 92 T HN -0.154 nan 8.240 nan 0.000 0.501 93 P HA 0.108 nan 4.420 nan 0.000 0.265 93 P C -1.854 175.169 177.300 -0.461 0.000 1.193 93 P CA -1.248 61.602 63.100 -0.417 0.000 0.765 93 P CB 0.176 31.760 31.700 -0.194 0.000 0.823 94 P HA -0.199 nan 4.420 nan 0.000 0.217 94 P C 0.616 177.626 177.300 -0.484 0.000 1.151 94 P CA 1.769 64.507 63.100 -0.604 0.000 0.849 94 P CB -0.170 31.045 31.700 -0.808 0.000 0.787 95 H N -2.254 116.717 119.070 -0.166 0.000 2.488 95 H HA 0.290 4.841 4.556 -0.009 0.000 0.294 95 H C 0.430 175.696 175.328 -0.104 0.000 1.088 95 H CA -0.345 55.642 56.048 -0.101 0.000 1.086 95 H CB -0.261 29.461 29.762 -0.067 0.000 1.569 95 H HN 0.041 nan 8.280 nan 0.000 0.548 96 S N 0.986 116.655 115.700 -0.052 0.000 2.572 96 S HA 0.351 4.816 4.470 -0.009 0.000 0.279 96 S C 0.632 175.201 174.600 -0.053 0.000 1.341 96 S CA -0.558 57.598 58.200 -0.072 0.000 1.043 96 S CB 0.380 63.527 63.200 -0.088 0.000 0.887 96 S HN 0.545 nan 8.310 nan 0.000 0.516 97 A N 4.614 127.378 122.820 -0.093 0.000 2.566 97 A HA 0.181 4.495 4.320 -0.009 0.000 0.245 97 A C 0.562 178.135 177.584 -0.018 0.000 1.056 97 A CA 0.002 52.006 52.037 -0.054 0.000 0.757 97 A CB -0.392 18.556 19.000 -0.087 0.000 0.979 97 A HN 0.854 nan 8.150 nan 0.000 0.508 98 K N 2.504 122.889 120.400 -0.025 0.000 2.455 98 K HA 0.236 4.550 4.320 -0.009 0.000 0.269 98 K C 0.452 176.975 176.600 -0.128 0.000 0.972 98 K CA 0.279 56.521 56.287 -0.075 0.000 0.938 98 K CB 0.229 32.682 32.500 -0.077 0.000 0.931 98 K HN 0.449 nan 8.250 nan 0.000 0.507 99 S N 0.138 115.646 115.700 -0.320 0.000 2.585 99 S HA 0.050 4.514 4.470 -0.009 0.000 0.273 99 S C 0.599 174.989 174.600 -0.350 0.000 1.339 99 S CA -0.568 57.401 58.200 -0.386 0.000 1.028 99 S CB 0.636 63.261 63.200 -0.959 0.000 0.906 99 S HN 0.667 nan 8.310 nan 0.000 0.528 100 K N 2.143 122.308 120.400 -0.391 0.000 2.442 100 K HA 0.001 4.316 4.320 -0.009 0.000 0.198 100 K C -0.088 176.073 176.600 -0.732 0.000 1.042 100 K CA 1.013 56.951 56.287 -0.582 0.000 0.958 100 K CB -0.138 31.896 32.500 -0.777 0.000 0.766 100 K HN 0.613 nan 8.250 nan 0.000 0.474 101 F N 0.264 120.020 119.950 -0.323 0.000 2.819 101 F HA 0.259 4.781 4.527 -0.009 0.000 0.294 101 F C 0.983 176.677 175.800 -0.177 0.000 1.166 101 F CA -0.420 57.405 58.000 -0.293 0.000 1.374 101 F CB 0.663 39.336 39.000 -0.545 0.000 0.956 101 F HN 0.024 nan 8.300 nan 0.000 0.509 102 G N 0.722 109.469 108.800 -0.089 0.000 2.171 102 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.238 102 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.238 102 G C -0.443 174.541 174.900 0.141 0.000 1.039 102 G CA 0.143 45.256 45.100 0.021 0.000 0.759 102 G HN 0.604 nan 8.290 nan 0.000 0.501 103 Y N -2.948 117.359 120.300 0.012 0.000 2.656 103 Y HA 0.770 5.315 4.550 -0.009 0.000 0.334 103 Y C 0.319 176.232 175.900 0.022 0.000 1.179 103 Y CA -0.991 57.120 58.100 0.020 0.000 1.050 103 Y CB 0.572 39.051 38.460 0.032 0.000 1.308 103 Y HN 0.758 nan 8.280 nan 0.000 0.456 104 G N -0.167 108.737 108.800 0.172 0.000 3.140 104 G HA2 0.542 4.497 3.960 -0.009 0.000 0.271 104 G HA3 0.542 4.497 3.960 -0.009 0.000 0.271 104 G C 0.249 175.231 174.900 0.138 0.000 1.370 104 G CA -0.760 44.384 45.100 0.074 0.000 1.014 104 G HN 1.241 nan 8.290 nan 0.000 0.541 105 A N -0.380 122.470 122.820 0.050 0.000 1.948 105 A HA -0.097 4.218 4.320 -0.009 0.000 0.220 105 A C 2.153 179.723 177.584 -0.023 0.000 1.177 105 A CA 2.345 54.384 52.037 0.004 0.000 0.636 105 A CB -0.480 18.481 19.000 -0.065 0.000 0.815 105 A HN 0.571 nan 8.150 nan 0.000 0.449 106 K N -0.469 119.920 120.400 -0.019 0.000 2.057 106 K HA -0.196 4.119 4.320 -0.009 0.000 0.207 106 K C 1.292 177.887 176.600 -0.008 0.000 1.049 106 K CA 1.725 57.991 56.287 -0.035 0.000 0.931 106 K CB -0.299 32.191 32.500 -0.018 0.000 0.714 106 K HN 0.497 nan 8.250 nan 0.000 0.440 107 D N 0.473 120.897 120.400 0.040 0.000 2.117 107 D HA -0.134 4.501 4.640 -0.009 0.000 0.198 107 D C 2.069 178.371 176.300 0.003 0.000 0.982 107 D CA 0.909 54.932 54.000 0.039 0.000 0.828 107 D CB -0.204 40.662 40.800 0.109 0.000 0.967 107 D HN 0.045 nan 8.370 nan 0.000 0.464 108 V N 1.659 121.598 119.914 0.041 0.000 2.255 108 V HA -0.262 3.852 4.120 -0.009 0.000 0.247 108 V C 2.541 178.610 176.094 -0.043 0.000 1.051 108 V CA 1.709 64.008 62.300 -0.002 0.000 1.018 108 V CB -0.434 31.423 31.823 0.056 0.000 0.641 108 V HN 0.138 nan 8.190 nan 0.000 0.445 109 R N 0.482 120.950 120.500 -0.054 0.000 2.096 109 R HA -0.125 4.210 4.340 -0.009 0.000 0.235 109 R C 1.777 178.041 176.300 -0.060 0.000 1.127 109 R CA 1.554 57.609 56.100 -0.075 0.000 0.968 109 R CB -0.443 29.790 30.300 -0.112 0.000 0.861 109 R HN 0.512 nan 8.270 nan 0.000 0.440 110 N N 0.863 119.534 118.700 -0.049 0.000 2.461 110 N HA 0.059 4.793 4.740 -0.009 0.000 0.188 110 N C 0.110 175.593 175.510 -0.046 0.000 1.134 110 N CA 0.283 53.308 53.050 -0.042 0.000 0.878 110 N CB 0.078 38.546 38.487 -0.032 0.000 0.972 110 N HN 0.133 nan 8.380 nan 0.000 0.456 111 L N 0.392 121.580 121.223 -0.057 0.000 3.597 111 L HA -0.230 4.105 4.340 -0.009 0.000 0.440 111 L C 0.207 177.036 176.870 -0.068 0.000 1.277 111 L CA 0.007 54.805 54.840 -0.069 0.000 0.852 111 L CB -2.560 39.461 42.059 -0.063 0.000 1.708 111 L HN 0.169 nan 8.230 nan 0.000 0.885 112 S N -1.156 114.502 115.700 -0.069 0.000 2.585 112 S HA 0.362 4.827 4.470 -0.009 0.000 0.273 112 S C 1.492 176.042 174.600 -0.082 0.000 1.339 112 S CA -0.118 58.046 58.200 -0.060 0.000 1.028 112 S CB 1.772 64.947 63.200 -0.041 0.000 0.906 112 S HN 0.495 nan 8.310 nan 0.000 0.528 113 S N 2.669 118.334 115.700 -0.059 0.000 2.382 113 S HA -0.215 4.249 4.470 -0.009 0.000 0.228 113 S C 1.869 176.425 174.600 -0.074 0.000 1.027 113 S CA 0.973 59.138 58.200 -0.058 0.000 0.991 113 S CB -0.677 62.502 63.200 -0.034 0.000 0.823 113 S HN 0.853 nan 8.310 nan 0.000 0.469 114 R N 2.210 122.669 120.500 -0.068 0.000 2.082 114 R HA 0.011 4.346 4.340 -0.009 0.000 0.234 114 R C 2.503 178.658 176.300 -0.242 0.000 1.136 114 R CA 1.714 57.772 56.100 -0.070 0.000 0.935 114 R CB -1.196 29.104 30.300 0.001 0.000 0.842 114 R HN 0.450 nan 8.270 nan 0.000 0.430 115 A N -0.180 122.374 122.820 -0.443 0.000 1.883 115 A HA -0.134 4.180 4.320 -0.009 0.000 0.217 115 A C 2.383 179.663 177.584 -0.507 0.000 1.186 115 A CA 1.911 53.369 52.037 -0.965 0.000 0.624 115 A CB -0.854 17.762 19.000 -0.640 0.000 0.822 115 A HN 0.245 nan 8.150 nan 0.000 0.444 116 V N 0.930 120.683 119.914 -0.269 0.000 2.358 116 V HA -0.236 3.879 4.120 -0.009 0.000 0.246 116 V C 2.266 178.284 176.094 -0.126 0.000 1.047 116 V CA 2.123 64.322 62.300 -0.168 0.000 1.035 116 V CB -0.939 30.810 31.823 -0.124 0.000 0.658 116 V HN 0.569 nan 8.190 nan 0.000 0.452 117 N N -0.606 118.033 118.700 -0.101 0.000 2.142 117 N HA -0.173 4.562 4.740 -0.009 0.000 0.186 117 N C 1.854 177.342 175.510 -0.037 0.000 1.023 117 N CA 1.456 54.473 53.050 -0.054 0.000 0.852 117 N CB -0.604 37.867 38.487 -0.026 0.000 0.998 117 N HN 0.625 nan 8.380 nan 0.000 0.424 118 H N 0.801 119.796 119.070 -0.126 0.000 2.387 118 H HA 0.034 4.585 4.556 -0.009 0.000 0.299 118 H C 1.974 177.275 175.328 -0.046 0.000 1.090 118 H CA 1.003 57.007 56.048 -0.073 0.000 1.332 118 H CB 0.054 29.841 29.762 0.041 0.000 1.386 118 H HN 0.123 nan 8.280 nan 0.000 0.516 119 I N 0.607 121.086 120.570 -0.152 0.000 2.226 119 I HA -0.266 3.899 4.170 -0.009 0.000 0.245 119 I C 2.912 178.982 176.117 -0.078 0.000 1.100 119 I CA 1.052 62.283 61.300 -0.116 0.000 1.374 119 I CB -0.233 37.728 38.000 -0.066 0.000 1.057 119 I HN 0.165 nan 8.210 nan 0.000 0.413 120 R N 0.569 121.026 120.500 -0.072 0.000 2.103 120 R HA -0.187 4.148 4.340 -0.009 0.000 0.242 120 R C 2.558 178.871 176.300 0.022 0.000 1.142 120 R CA 2.016 58.110 56.100 -0.010 0.000 0.960 120 R CB -0.537 29.744 30.300 -0.032 0.000 0.858 120 R HN 0.509 nan 8.270 nan 0.000 0.439 121 S N 0.061 115.716 115.700 -0.074 0.000 2.406 121 S HA -0.056 4.409 4.470 -0.009 0.000 0.228 121 S C 2.123 176.645 174.600 -0.131 0.000 1.020 121 S CA 0.996 59.141 58.200 -0.091 0.000 0.965 121 S CB -0.340 62.795 63.200 -0.109 0.000 0.798 121 S HN 0.056 nan 8.310 nan 0.000 0.488 122 V N 0.967 120.748 119.914 -0.222 0.000 2.343 122 V HA -0.130 3.985 4.120 -0.009 0.000 0.247 122 V C 2.249 178.322 176.094 -0.036 0.000 1.051 122 V CA 1.820 64.012 62.300 -0.180 0.000 1.036 122 V CB -1.034 30.655 31.823 -0.222 0.000 0.654 122 V HN 0.729 nan 8.190 nan 0.000 0.451 123 W N 1.196 122.416 121.300 -0.133 0.000 2.379 123 W HA -0.202 4.453 4.660 -0.009 0.000 0.307 123 W C 2.435 178.911 176.519 -0.071 0.000 1.200 123 W CA 2.131 59.425 57.345 -0.085 0.000 1.297 123 W CB -0.067 29.349 29.460 -0.072 0.000 1.140 123 W HN 0.343 nan 8.180 nan 0.000 0.507 124 E N 1.008 121.241 120.200 0.054 0.000 2.110 124 E HA -0.265 4.079 4.350 -0.009 0.000 0.193 124 E C 1.598 178.124 176.600 -0.123 0.000 0.988 124 E CA 2.224 58.605 56.400 -0.031 0.000 0.804 124 E CB -0.701 29.017 29.700 0.030 0.000 0.745 124 E HN 0.370 nan 8.360 nan 0.000 0.458 125 D N -1.436 118.893 120.400 -0.119 0.000 2.149 125 D HA -0.127 4.508 4.640 -0.009 0.000 0.201 125 D C 1.718 177.920 176.300 -0.164 0.000 0.972 125 D CA 0.642 54.570 54.000 -0.120 0.000 0.835 125 D CB -0.042 40.697 40.800 -0.102 0.000 0.966 125 D HN 0.146 nan 8.370 nan 0.000 0.476 126 L N 0.497 121.580 121.223 -0.234 0.000 2.043 126 L HA -0.129 4.206 4.340 -0.009 0.000 0.212 126 L C 2.195 178.874 176.870 -0.318 0.000 1.075 126 L CA 1.421 56.081 54.840 -0.300 0.000 0.752 126 L CB -0.785 41.003 42.059 -0.451 0.000 0.891 126 L HN 0.314 nan 8.230 nan 0.000 0.432 127 L N -1.686 119.316 121.223 -0.369 0.000 2.156 127 L HA -0.156 4.179 4.340 -0.009 0.000 0.208 127 L C 2.290 179.064 176.870 -0.160 0.000 1.095 127 L CA 0.951 55.622 54.840 -0.281 0.000 0.770 127 L CB -0.342 41.554 42.059 -0.272 0.000 0.914 127 L HN 0.333 nan 8.230 nan 0.000 0.439 128 E N -0.806 119.313 120.200 -0.135 0.000 2.075 128 E HA -0.075 4.270 4.350 -0.009 0.000 0.190 128 E C 0.441 176.994 176.600 -0.079 0.000 0.969 128 E CA 0.239 56.587 56.400 -0.087 0.000 0.815 128 E CB 0.380 30.038 29.700 -0.069 0.000 0.776 128 E HN 0.168 nan 8.360 nan 0.000 0.457 129 D N 0.162 120.509 120.400 -0.089 0.000 2.280 129 D HA 0.024 4.659 4.640 -0.009 0.000 0.236 129 D C 0.395 176.646 176.300 -0.081 0.000 1.082 129 D CA 0.001 53.958 54.000 -0.071 0.000 0.834 129 D CB 1.561 42.323 40.800 -0.063 0.000 1.100 129 D HN 0.035 nan 8.370 nan 0.000 0.486 130 T N 0.233 114.748 114.554 -0.064 0.000 3.040 130 T HA 0.207 4.552 4.350 -0.009 0.000 0.250 130 T C 0.970 175.640 174.700 -0.049 0.000 1.058 130 T CA 0.208 62.271 62.100 -0.063 0.000 0.988 130 T CB 0.309 69.146 68.868 -0.051 0.000 0.993 130 T HN 0.400 nan 8.240 nan 0.000 0.519 131 E N 0.723 120.898 120.200 -0.041 0.000 2.406 131 E HA 0.133 4.478 4.350 -0.009 0.000 0.204 131 E C -0.153 176.436 176.600 -0.019 0.000 0.820 131 E CA 0.042 56.426 56.400 -0.026 0.000 1.136 131 E CB 0.597 30.284 29.700 -0.020 0.000 1.129 131 E HN 0.269 nan 8.360 nan 0.000 0.530 132 T N 4.908 119.449 114.554 -0.022 0.000 2.793 132 T HA 0.087 4.432 4.350 -0.009 0.000 0.289 132 T C -2.529 172.166 174.700 -0.007 0.000 0.956 132 T CA -0.920 61.175 62.100 -0.008 0.000 1.177 132 T CB 0.486 69.348 68.868 -0.010 0.000 0.897 132 T HN -0.076 nan 8.240 nan 0.000 0.533 133 P HA 0.123 nan 4.420 nan 0.000 0.264 133 P C -0.056 177.238 177.300 -0.010 0.000 1.193 133 P CA -0.111 62.994 63.100 0.009 0.000 0.763 133 P CB 0.261 32.004 31.700 0.072 0.000 0.810 134 I N 2.448 122.995 120.570 -0.039 0.000 2.529 134 I HA 0.072 4.237 4.170 -0.009 0.000 0.284 134 I C 1.080 177.178 176.117 -0.032 0.000 1.082 134 I CA -0.103 61.181 61.300 -0.028 0.000 1.406 134 I CB 0.336 38.309 38.000 -0.046 0.000 1.405 134 I HN 0.327 nan 8.210 nan 0.000 0.548 135 D N 4.154 124.554 120.400 -0.000 0.000 2.399 135 D HA 0.193 4.828 4.640 -0.009 0.000 0.241 135 D C -0.316 175.955 176.300 -0.048 0.000 1.133 135 D CA 0.173 54.162 54.000 -0.019 0.000 0.890 135 D CB 0.784 41.591 40.800 0.012 0.000 1.201 135 D HN 0.616 nan 8.370 nan 0.000 0.432 136 T N -0.682 113.814 114.554 -0.096 0.000 2.907 136 T HA 0.598 4.942 4.350 -0.009 0.000 0.292 136 T C -0.305 174.257 174.700 -0.229 0.000 1.043 136 T CA -0.965 61.043 62.100 -0.154 0.000 1.003 136 T CB 1.524 70.316 68.868 -0.127 0.000 1.084 136 T HN 0.205 nan 8.240 nan 0.000 0.483 137 T N 2.328 116.605 114.554 -0.462 0.000 2.799 137 T HA 0.553 4.898 4.350 -0.009 0.000 0.286 137 T C -0.296 174.121 174.700 -0.472 0.000 0.973 137 T CA -0.561 61.219 62.100 -0.533 0.000 1.035 137 T CB 0.611 68.998 68.868 -0.802 0.000 0.932 137 T HN 0.699 nan 8.240 nan 0.000 0.469 138 I N 4.233 124.693 120.570 -0.183 0.000 2.354 138 I HA 0.497 4.662 4.170 -0.009 0.000 0.292 138 I C -0.938 175.190 176.117 0.019 0.000 0.989 138 I CA -0.767 60.515 61.300 -0.031 0.000 1.188 138 I CB 0.677 38.726 38.000 0.081 0.000 1.342 138 I HN 0.396 nan 8.210 nan 0.000 0.457 139 M N 6.282 125.945 119.600 0.104 0.000 2.572 139 M HA 0.499 4.974 4.480 -0.009 0.000 0.299 139 M C -0.515 175.850 176.300 0.109 0.000 1.205 139 M CA -0.689 54.690 55.300 0.132 0.000 0.876 139 M CB 1.771 34.516 32.600 0.241 0.000 1.728 139 M HN 0.580 nan 8.290 nan 0.000 0.458 140 A N 2.147 125.014 122.820 0.077 0.000 2.309 140 A HA 0.398 4.713 4.320 -0.009 0.000 0.290 140 A C 0.062 177.693 177.584 0.079 0.000 1.206 140 A CA -0.396 51.680 52.037 0.065 0.000 0.850 140 A CB 0.171 19.195 19.000 0.040 0.000 1.118 140 A HN 0.758 nan 8.150 nan 0.000 0.523 141 K N 1.832 122.282 120.400 0.083 0.000 2.350 141 K HA 0.223 4.538 4.320 -0.009 0.000 0.279 141 K C -0.036 176.593 176.600 0.048 0.000 1.027 141 K CA 0.064 56.391 56.287 0.067 0.000 0.969 141 K CB 0.530 33.073 32.500 0.072 0.000 0.954 141 K HN 0.600 nan 8.250 nan 0.000 0.474 142 S N 3.120 118.829 115.700 0.015 0.000 2.411 142 S HA 0.147 4.612 4.470 -0.009 0.000 0.294 142 S C -1.063 173.461 174.600 -0.127 0.000 1.115 142 S CA -0.472 57.708 58.200 -0.034 0.000 1.071 142 S CB 0.261 63.447 63.200 -0.023 0.000 0.967 142 S HN 0.497 nan 8.310 nan 0.000 0.488 143 E N 2.295 122.391 120.200 -0.174 0.000 2.343 143 E HA 0.487 4.832 4.350 -0.009 0.000 0.270 143 E C -1.286 174.893 176.600 -0.702 0.000 0.895 143 E CA -0.923 55.239 56.400 -0.398 0.000 0.767 143 E CB 2.051 31.572 29.700 -0.298 0.000 1.248 143 E HN 0.324 nan 8.360 nan 0.000 0.440 144 V N 2.980 122.303 119.914 -0.986 0.000 2.427 144 V HA 0.492 4.607 4.120 -0.009 0.000 0.286 144 V C -0.911 174.423 176.094 -1.267 0.000 1.034 144 V CA -0.272 61.410 62.300 -1.030 0.000 0.893 144 V CB 0.304 31.583 31.823 -0.906 0.000 0.982 144 V HN 0.495 nan 8.190 nan 0.000 0.452 145 F N 2.267 121.804 119.950 -0.690 0.000 2.629 145 F HA 0.557 5.079 4.527 -0.008 0.000 0.316 145 F C 0.100 175.632 175.800 -0.447 0.000 1.081 145 F CA -0.754 56.915 58.000 -0.552 0.000 0.954 145 F CB 1.295 39.948 39.000 -0.580 0.000 1.337 145 F HN 0.503 nan 8.300 nan 0.000 0.474 146 C N 2.975 122.321 119.300 0.078 0.000 2.401 146 C HA 0.753 5.208 4.460 -0.009 0.000 0.365 146 C C 0.159 175.339 174.990 0.318 0.000 1.250 146 C CA -0.709 58.407 59.018 0.164 0.000 2.131 146 C CB -0.242 27.558 27.740 0.101 0.000 2.445 146 C HN 0.699 nan 8.230 nan 0.000 0.550 147 V N 6.085 126.225 119.914 0.377 0.000 2.763 147 V HA 0.377 4.491 4.120 -0.009 0.000 0.306 147 V C -0.422 175.755 176.094 0.138 0.000 1.059 147 V CA 0.425 62.889 62.300 0.272 0.000 1.138 147 V CB 0.711 32.618 31.823 0.139 0.000 0.940 147 V HN 0.862 nan 8.190 nan 0.000 0.489 148 Q N 4.546 124.395 119.800 0.082 0.000 2.444 148 Q HA 0.495 4.830 4.340 -0.009 0.000 0.251 148 Q C -2.464 173.540 176.000 0.008 0.000 0.939 148 Q CA -0.962 54.864 55.803 0.038 0.000 0.740 148 Q CB 1.855 30.610 28.738 0.029 0.000 1.308 148 Q HN 0.916 nan 8.270 nan 0.000 0.461 154 R N 0.621 121.045 120.500 -0.127 0.000 2.651 154 R HA 0.443 4.778 4.340 -0.009 0.000 0.278 154 R C -1.066 175.181 176.300 -0.087 0.000 1.010 154 R CA -0.788 55.208 56.100 -0.173 0.000 0.896 154 R CB 2.272 32.317 30.300 -0.426 0.000 1.211 154 R HN 0.010 nan 8.270 nan 0.000 0.456 155 K N 3.452 123.834 120.400 -0.030 0.000 2.368 155 K HA 0.182 4.497 4.320 -0.009 0.000 0.282 155 K C -1.974 174.622 176.600 -0.007 0.000 1.035 155 K CA -1.295 54.927 56.287 -0.108 0.000 0.973 155 K CB 0.417 32.675 32.500 -0.404 0.000 0.957 155 K HN 0.279 nan 8.250 nan 0.000 0.474 156 P HA 0.003 nan 4.420 nan 0.000 0.272 156 P C -0.751 176.580 177.300 0.052 0.000 1.240 156 P CA -0.442 62.667 63.100 0.015 0.000 0.791 156 P CB 0.567 32.261 31.700 -0.010 0.000 0.978 157 A N 2.279 125.139 122.820 0.068 0.000 2.483 157 A HA 0.105 4.420 4.320 -0.009 0.000 0.238 157 A C 0.685 178.313 177.584 0.074 0.000 1.070 157 A CA -0.100 51.991 52.037 0.090 0.000 0.770 157 A CB -0.307 18.735 19.000 0.071 0.000 1.008 157 A HN 0.443 nan 8.150 nan 0.000 0.497 158 R N 0.510 121.072 120.500 0.102 0.000 2.582 158 R HA 0.369 4.703 4.340 -0.009 0.000 0.271 158 R C -0.761 175.593 176.300 0.090 0.000 1.078 158 R CA -0.182 55.978 56.100 0.100 0.000 1.127 158 R CB 0.405 30.779 30.300 0.125 0.000 1.038 158 R HN 0.652 nan 8.270 nan 0.000 0.500 159 L N 3.558 124.836 121.223 0.091 0.000 2.295 159 L HA 0.447 4.782 4.340 -0.009 0.000 0.285 159 L C -0.177 176.780 176.870 0.145 0.000 1.035 159 L CA -0.751 54.146 54.840 0.095 0.000 0.806 159 L CB 1.280 43.373 42.059 0.056 0.000 1.214 159 L HN 0.465 nan 8.230 nan 0.000 0.426 160 I N 3.500 124.174 120.570 0.175 0.000 2.441 160 I HA 0.475 4.640 4.170 -0.009 0.000 0.295 160 I C -0.748 175.536 176.117 0.279 0.000 0.994 160 I CA -0.332 61.112 61.300 0.240 0.000 1.144 160 I CB 1.839 39.984 38.000 0.242 0.000 1.314 160 I HN 0.212 nan 8.210 nan 0.000 0.445 161 V N 8.584 128.663 119.914 0.274 0.000 2.444 161 V HA 0.547 4.662 4.120 -0.009 0.000 0.294 161 V C -0.788 175.456 176.094 0.249 0.000 1.022 161 V CA -0.476 61.926 62.300 0.170 0.000 0.850 161 V CB 0.965 32.879 31.823 0.151 0.000 0.992 161 V HN 0.593 nan 8.190 nan 0.000 0.426 162 F N 5.004 125.003 119.950 0.082 0.000 2.601 162 F HA 0.964 5.486 4.527 -0.008 0.000 0.309 162 F C -3.017 172.824 175.800 0.068 0.000 1.089 162 F CA -2.836 55.212 58.000 0.080 0.000 0.940 162 F CB 1.728 40.772 39.000 0.072 0.000 1.273 162 F HN 0.289 nan 8.300 nan 0.000 0.450 163 P HA 0.203 nan 4.420 nan 0.000 0.282 163 P C -1.110 176.340 177.300 0.250 0.000 1.287 163 P CA -0.156 63.027 63.100 0.139 0.000 0.792 163 P CB 1.205 32.983 31.700 0.130 0.000 1.163 164 D N -0.997 119.526 120.400 0.205 0.000 2.368 164 D HA -0.017 4.617 4.640 -0.009 0.000 0.240 164 D C 1.346 177.794 176.300 0.248 0.000 1.169 164 D CA -0.364 53.781 54.000 0.242 0.000 0.906 164 D CB 0.298 41.284 40.800 0.311 0.000 1.187 164 D HN 0.089 nan 8.370 nan 0.000 0.435 165 L N 2.859 124.208 121.223 0.210 0.000 2.081 165 L HA 0.010 4.345 4.340 -0.009 0.000 0.212 165 L C 1.998 179.033 176.870 0.275 0.000 1.080 165 L CA 2.513 57.471 54.840 0.195 0.000 0.754 165 L CB -1.037 41.092 42.059 0.117 0.000 0.893 165 L HN 0.661 nan 8.230 nan 0.000 0.433 166 G N -1.308 107.726 108.800 0.390 0.000 2.418 166 G HA2 -0.186 3.768 3.960 -0.009 0.000 0.217 166 G HA3 -0.186 3.768 3.960 -0.009 0.000 0.217 166 G C 1.522 176.541 174.900 0.198 0.000 1.158 166 G CA 1.003 46.328 45.100 0.375 0.000 0.771 166 G HN 0.342 nan 8.290 nan 0.000 0.545 167 V N 0.840 120.867 119.914 0.188 0.000 2.343 167 V HA -0.175 3.940 4.120 -0.009 0.000 0.247 167 V C 2.936 179.120 176.094 0.150 0.000 1.051 167 V CA 1.932 64.314 62.300 0.136 0.000 1.036 167 V CB -0.471 31.422 31.823 0.116 0.000 0.654 167 V HN 0.328 nan 8.190 nan 0.000 0.451 168 R N -0.255 120.343 120.500 0.164 0.000 2.081 168 R HA -0.115 4.220 4.340 -0.009 0.000 0.235 168 R C 2.251 178.622 176.300 0.118 0.000 1.131 168 R CA 1.455 57.642 56.100 0.146 0.000 0.960 168 R CB -0.685 29.694 30.300 0.133 0.000 0.856 168 R HN 0.427 nan 8.270 nan 0.000 0.436 169 V N 0.654 120.635 119.914 0.112 0.000 2.392 169 V HA -0.310 3.805 4.120 -0.009 0.000 0.249 169 V C 2.480 178.626 176.094 0.086 0.000 1.059 169 V CA 1.617 63.959 62.300 0.070 0.000 1.051 169 V CB -0.513 31.347 31.823 0.062 0.000 0.658 169 V HN 0.453 nan 8.190 nan 0.000 0.455 170 C N -0.235 119.158 119.300 0.156 0.000 2.440 170 C HA -0.096 4.358 4.460 -0.009 0.000 0.278 170 C C 2.633 177.806 174.990 0.305 0.000 1.295 170 C CA 0.608 59.798 59.018 0.287 0.000 1.738 170 C CB -0.963 26.995 27.740 0.363 0.000 1.987 170 C HN 0.623 nan 8.230 nan 0.000 0.492 171 E N 1.067 121.397 120.200 0.217 0.000 2.085 171 E HA -0.229 4.116 4.350 -0.009 0.000 0.194 171 E C 2.105 178.826 176.600 0.202 0.000 0.994 171 E CA 1.182 57.717 56.400 0.226 0.000 0.801 171 E CB -0.149 29.693 29.700 0.237 0.000 0.743 171 E HN 0.629 nan 8.360 nan 0.000 0.453 172 K N 0.382 120.871 120.400 0.148 0.000 2.032 172 K HA -0.137 4.178 4.320 -0.009 0.000 0.209 172 K C 2.206 178.871 176.600 0.108 0.000 1.048 172 K CA 1.537 57.890 56.287 0.110 0.000 0.927 172 K CB -0.120 32.367 32.500 -0.021 0.000 0.712 172 K HN 0.121 nan 8.250 nan 0.000 0.441 173 M N 0.138 119.777 119.600 0.066 0.000 2.086 173 M HA -0.160 4.315 4.480 -0.009 0.000 0.261 173 M C 2.452 178.822 176.300 0.116 0.000 1.067 173 M CA 1.730 57.019 55.300 -0.019 0.000 1.116 173 M CB -0.363 32.059 32.600 -0.297 0.000 1.348 173 M HN 0.227 nan 8.290 nan 0.000 0.407 174 A N -0.462 122.537 122.820 0.299 0.000 1.968 174 A HA 0.015 4.329 4.320 -0.009 0.000 0.217 174 A C 1.855 179.537 177.584 0.163 0.000 1.169 174 A CA 1.265 53.493 52.037 0.318 0.000 0.638 174 A CB -0.206 18.997 19.000 0.337 0.000 0.812 174 A HN 0.510 nan 8.150 nan 0.000 0.446 175 L N -3.304 118.003 121.223 0.140 0.000 3.217 175 L HA 0.197 4.531 4.340 -0.009 0.000 0.288 175 L C 1.732 178.631 176.870 0.049 0.000 1.202 175 L CA -0.005 54.859 54.840 0.040 0.000 1.027 175 L CB 0.188 42.255 42.059 0.012 0.000 1.427 175 L HN 0.452 nan 8.230 nan 0.000 0.600 176 Y N 1.319 121.624 120.300 0.009 0.000 2.133 176 Y HA -0.282 4.263 4.550 -0.009 0.000 0.287 176 Y C 2.158 178.078 175.900 0.033 0.000 1.134 176 Y CA 2.227 60.344 58.100 0.029 0.000 1.133 176 Y CB 0.065 38.535 38.460 0.017 0.000 0.987 176 Y HN 0.210 nan 8.280 nan 0.000 0.502 177 D N -0.494 119.921 120.400 0.025 0.000 2.133 177 D HA -0.203 4.431 4.640 -0.009 0.000 0.195 177 D C 2.197 178.421 176.300 -0.128 0.000 0.997 177 D CA 1.735 55.695 54.000 -0.067 0.000 0.840 177 D CB -0.258 40.558 40.800 0.026 0.000 0.947 177 D HN 0.272 nan 8.370 nan 0.000 0.452 178 V N 0.211 120.054 119.914 -0.118 0.000 2.261 178 V HA -0.230 3.884 4.120 -0.009 0.000 0.246 178 V C 2.638 178.597 176.094 -0.226 0.000 1.047 178 V CA 1.818 64.016 62.300 -0.171 0.000 1.015 178 V CB -0.656 31.023 31.823 -0.239 0.000 0.642 178 V HN 0.354 nan 8.190 nan 0.000 0.446 179 V N -2.482 117.281 119.914 -0.251 0.000 2.970 179 V HA -0.081 4.034 4.120 -0.009 0.000 0.260 179 V C 2.012 177.951 176.094 -0.257 0.000 1.100 179 V CA 1.998 64.152 62.300 -0.243 0.000 1.122 179 V CB -0.380 31.333 31.823 -0.182 0.000 0.721 179 V HN 0.458 nan 8.190 nan 0.000 0.483 180 S N 0.347 115.886 115.700 -0.269 0.000 2.439 180 S HA -0.002 4.463 4.470 -0.009 0.000 0.224 180 S C 1.887 176.386 174.600 -0.167 0.000 1.029 180 S CA 1.452 59.515 58.200 -0.228 0.000 0.946 180 S CB 0.042 63.047 63.200 -0.324 0.000 0.797 180 S HN 0.751 nan 8.310 nan 0.000 0.504 181 T N 1.483 115.933 114.554 -0.174 0.000 3.018 181 T HA 0.299 4.644 4.350 -0.009 0.000 0.246 181 T C 1.637 176.234 174.700 -0.173 0.000 1.026 181 T CA -0.065 61.953 62.100 -0.137 0.000 1.081 181 T CB -0.040 68.770 68.868 -0.097 0.000 0.970 181 T HN 0.171 nan 8.240 nan 0.000 0.475 182 L N 1.745 122.855 121.223 -0.188 0.000 2.109 182 L HA 0.097 4.432 4.340 -0.009 0.000 0.207 182 L C -1.077 175.632 176.870 -0.268 0.000 1.086 182 L CA 0.980 55.718 54.840 -0.170 0.000 0.760 182 L CB -0.652 41.355 42.059 -0.086 0.000 0.910 182 L HN 0.090 nan 8.230 nan 0.000 0.437 183 P HA -0.234 nan 4.420 nan 0.000 0.215 183 P C 1.204 178.095 177.300 -0.683 0.000 1.153 183 P CA 1.351 64.030 63.100 -0.702 0.000 0.853 183 P CB 0.038 30.930 31.700 -1.346 0.000 0.788 184 Q N 0.250 119.701 119.800 -0.581 0.000 2.079 184 Q HA -0.099 4.236 4.340 -0.009 0.000 0.200 184 Q C 2.038 177.921 176.000 -0.196 0.000 0.974 184 Q CA 2.054 57.690 55.803 -0.279 0.000 0.840 184 Q CB -1.356 27.296 28.738 -0.143 0.000 0.898 184 Q HN 0.089 nan 8.270 nan 0.000 0.430 185 A N -0.406 122.304 122.820 -0.182 0.000 1.940 185 A HA -0.115 4.200 4.320 -0.009 0.000 0.219 185 A C 2.200 179.703 177.584 -0.135 0.000 1.176 185 A CA 1.767 53.728 52.037 -0.127 0.000 0.631 185 A CB -0.603 18.336 19.000 -0.102 0.000 0.814 185 A HN 0.296 nan 8.150 nan 0.000 0.446 186 V N -1.024 118.775 119.914 -0.193 0.000 2.500 186 V HA -0.085 4.030 4.120 -0.009 0.000 0.243 186 V C 2.347 178.269 176.094 -0.288 0.000 1.039 186 V CA 1.865 64.041 62.300 -0.206 0.000 1.053 186 V CB -0.430 31.257 31.823 -0.225 0.000 0.695 186 V HN 0.553 nan 8.190 nan 0.000 0.463 187 M N -0.841 118.529 119.600 -0.383 0.000 2.414 187 M HA 0.358 4.833 4.480 -0.009 0.000 0.251 187 M C 1.498 177.699 176.300 -0.166 0.000 1.116 187 M CA 0.782 55.792 55.300 -0.484 0.000 1.056 187 M CB 0.280 32.497 32.600 -0.638 0.000 1.388 187 M HN 0.465 nan 8.290 nan 0.000 0.487 188 G N 1.757 110.484 108.800 -0.122 0.000 2.614 188 G HA2 -0.411 3.544 3.960 -0.009 0.000 0.303 188 G HA3 -0.411 3.544 3.960 -0.009 0.000 0.303 188 G C 0.870 175.740 174.900 -0.050 0.000 1.270 188 G CA 1.005 46.071 45.100 -0.057 0.000 0.988 188 G HN 0.527 nan 8.290 nan 0.000 0.551 189 S N -0.760 114.929 115.700 -0.019 0.000 2.440 189 S HA -0.055 4.410 4.470 -0.009 0.000 0.238 189 S C 2.262 176.777 174.600 -0.141 0.000 1.010 189 S CA 2.289 60.438 58.200 -0.085 0.000 0.972 189 S CB -0.334 62.892 63.200 0.044 0.000 0.774 189 S HN 1.146 nan 8.310 nan 0.000 0.501 190 S N 0.076 115.804 115.700 0.046 0.000 2.481 190 S HA 0.098 4.563 4.470 -0.009 0.000 0.231 190 S C 0.295 174.939 174.600 0.073 0.000 0.996 190 S CA -0.001 58.279 58.200 0.134 0.000 0.942 190 S CB -0.458 62.927 63.200 0.310 0.000 0.768 190 S HN 0.693 nan 8.310 nan 0.000 0.520 191 Y N 3.175 123.379 120.300 -0.159 0.000 2.637 191 Y HA 0.400 4.945 4.550 -0.008 0.000 0.350 191 Y C 1.295 177.028 175.900 -0.279 0.000 1.069 191 Y CA -1.392 56.584 58.100 -0.207 0.000 1.397 191 Y CB -0.128 38.202 38.460 -0.217 0.000 1.163 191 Y HN 0.067 nan 8.280 nan 0.000 0.527 192 G N 4.373 112.759 108.800 -0.691 0.000 2.443 192 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.219 192 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.219 192 G C 1.058 175.480 174.900 -0.798 0.000 1.131 192 G CA 0.248 44.981 45.100 -0.611 0.000 0.775 192 G HN 0.637 nan 8.290 nan 0.000 0.547 193 F N 1.238 120.531 119.950 -1.096 0.000 2.748 193 F HA 0.059 4.581 4.527 -0.009 0.000 0.299 193 F C 2.794 178.400 175.800 -0.324 0.000 1.154 193 F CA 0.846 58.298 58.000 -0.913 0.000 1.446 193 F CB -0.035 38.398 39.000 -0.946 0.000 1.112 193 F HN 0.354 nan 8.300 nan 0.000 0.584 194 Q N -0.585 119.009 119.800 -0.345 0.000 2.435 194 Q HA -0.080 4.255 4.340 -0.009 0.000 0.207 194 Q C -0.541 175.339 176.000 -0.200 0.000 0.956 194 Q CA 0.709 56.386 55.803 -0.210 0.000 0.917 194 Q CB -0.312 28.179 28.738 -0.411 0.000 0.997 194 Q HN 0.302 nan 8.270 nan 0.000 0.497 195 Y N 2.039 122.380 120.300 0.069 0.000 2.320 195 Y HA 0.273 4.818 4.550 -0.009 0.000 0.334 195 Y C 0.694 176.503 175.900 -0.152 0.000 1.055 195 Y CA -1.037 57.043 58.100 -0.034 0.000 1.143 195 Y CB 1.407 39.801 38.460 -0.110 0.000 1.193 195 Y HN 0.111 nan 8.280 nan 0.000 0.477 196 S N 3.051 118.520 115.700 -0.386 0.000 2.608 196 S HA 0.200 4.664 4.470 -0.009 0.000 0.261 196 S C -1.941 172.298 174.600 -0.602 0.000 1.314 196 S CA -0.977 56.489 58.200 -1.225 0.000 0.992 196 S CB 1.123 63.711 63.200 -1.019 0.000 0.935 196 S HN 0.434 nan 8.310 nan 0.000 0.564 197 P HA -0.141 nan 4.420 nan 0.000 0.215 197 P C 1.366 178.531 177.300 -0.226 0.000 1.153 197 P CA 1.700 64.581 63.100 -0.365 0.000 0.853 197 P CB -0.091 31.322 31.700 -0.478 0.000 0.788 198 K N -0.134 120.104 120.400 -0.269 0.000 2.148 198 K HA -0.138 4.177 4.320 -0.009 0.000 0.204 198 K C 2.032 178.572 176.600 -0.102 0.000 1.050 198 K CA 1.312 57.523 56.287 -0.127 0.000 0.942 198 K CB -0.700 31.729 32.500 -0.117 0.000 0.724 198 K HN 0.110 nan 8.250 nan 0.000 0.446 199 Q N 0.459 120.186 119.800 -0.121 0.000 2.123 199 Q HA -0.049 4.286 4.340 -0.009 0.000 0.199 199 Q C 2.303 178.199 176.000 -0.173 0.000 0.966 199 Q CA 1.189 56.957 55.803 -0.059 0.000 0.845 199 Q CB -0.025 28.756 28.738 0.072 0.000 0.907 199 Q HN 0.356 nan 8.270 nan 0.000 0.439 200 R N 0.197 120.590 120.500 -0.179 0.000 2.075 200 R HA -0.100 4.234 4.340 -0.009 0.000 0.232 200 R C 2.157 178.352 176.300 -0.175 0.000 1.126 200 R CA 0.935 56.875 56.100 -0.267 0.000 0.963 200 R CB -0.205 30.045 30.300 -0.084 0.000 0.858 200 R HN 0.127 nan 8.270 nan 0.000 0.435 201 V N 1.431 121.277 119.914 -0.113 0.000 2.358 201 V HA -0.223 3.892 4.120 -0.009 0.000 0.246 201 V C 2.272 178.293 176.094 -0.122 0.000 1.047 201 V CA 2.244 64.489 62.300 -0.093 0.000 1.035 201 V CB -0.294 31.517 31.823 -0.020 0.000 0.658 201 V HN 0.493 nan 8.190 nan 0.000 0.452 202 E N -0.669 119.474 120.200 -0.094 0.000 2.070 202 E HA -0.317 4.028 4.350 -0.009 0.000 0.197 202 E C 2.123 178.660 176.600 -0.106 0.000 1.004 202 E CA 2.131 58.480 56.400 -0.084 0.000 0.805 202 E CB -0.364 29.312 29.700 -0.040 0.000 0.744 202 E HN 0.604 nan 8.360 nan 0.000 0.451 203 F N 1.059 120.829 119.950 -0.299 0.000 2.171 203 F HA -0.100 4.422 4.527 -0.009 0.000 0.300 203 F C 1.897 177.554 175.800 -0.238 0.000 1.090 203 F CA 1.173 58.977 58.000 -0.325 0.000 1.293 203 F CB -0.095 38.512 39.000 -0.655 0.000 1.013 203 F HN 0.018 nan 8.300 nan 0.000 0.486 204 L N -1.050 119.989 121.223 -0.306 0.000 2.072 204 L HA -0.175 4.159 4.340 -0.009 0.000 0.205 204 L C 2.368 179.069 176.870 -0.281 0.000 1.079 204 L CA 0.821 55.473 54.840 -0.314 0.000 0.752 204 L CB -0.716 41.225 42.059 -0.196 0.000 0.906 204 L HN -0.024 nan 8.230 nan 0.000 0.436 205 V N 0.183 119.919 119.914 -0.296 0.000 2.307 205 V HA -0.277 3.838 4.120 -0.009 0.000 0.245 205 V C 2.020 177.986 176.094 -0.212 0.000 1.045 205 V CA 2.112 64.213 62.300 -0.331 0.000 1.024 205 V CB -0.711 30.778 31.823 -0.558 0.000 0.651 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 N N -0.278 118.287 118.700 -0.224 0.000 2.043 206 N HA -0.185 4.550 4.740 -0.009 0.000 0.193 206 N C 1.821 177.206 175.510 -0.209 0.000 1.037 206 N CA 1.850 54.792 53.050 -0.179 0.000 0.851 206 N CB -0.287 38.107 38.487 -0.155 0.000 1.027 206 N HN 0.422 nan 8.380 nan 0.000 0.422 207 T N 0.407 114.748 114.554 -0.356 0.000 2.665 207 T HA -0.213 4.132 4.350 -0.009 0.000 0.268 207 T C 1.322 175.914 174.700 -0.180 0.000 1.035 207 T CA 0.951 62.836 62.100 -0.359 0.000 1.151 207 T CB -0.357 68.140 68.868 -0.617 0.000 0.862 207 T HN 0.451 nan 8.240 nan 0.000 0.438 208 W N 2.021 123.143 121.300 -0.296 0.000 2.358 208 W HA -0.051 4.604 4.660 -0.008 0.000 0.303 208 W C 1.750 178.170 176.519 -0.165 0.000 1.208 208 W CA 1.075 58.290 57.345 -0.216 0.000 1.274 208 W CB -0.131 29.198 29.460 -0.218 0.000 1.138 208 W HN 0.245 nan 8.180 nan 0.000 0.515 209 K N 0.278 120.663 120.400 -0.025 0.000 2.432 209 K HA -0.081 4.233 4.320 -0.009 0.000 0.196 209 K C 2.102 178.630 176.600 -0.120 0.000 1.038 209 K CA 1.197 57.445 56.287 -0.065 0.000 0.986 209 K CB -0.043 32.446 32.500 -0.018 0.000 0.782 209 K HN 0.042 nan 8.250 nan 0.000 0.485 210 S N 0.484 116.096 115.700 -0.146 0.000 2.461 210 S HA 0.009 4.474 4.470 -0.009 0.000 0.228 210 S C 0.672 175.179 174.600 -0.155 0.000 1.005 210 S CA 0.245 58.367 58.200 -0.132 0.000 0.942 210 S CB 0.058 63.183 63.200 -0.126 0.000 0.776 210 S HN -0.034 nan 8.310 nan 0.000 0.514 211 K N 1.863 122.125 120.400 -0.230 0.000 2.185 211 K HA 0.339 4.654 4.320 -0.009 0.000 0.271 211 K C 0.546 177.019 176.600 -0.212 0.000 1.013 211 K CA -0.262 55.881 56.287 -0.239 0.000 0.943 211 K CB 0.894 33.191 32.500 -0.338 0.000 0.998 211 K HN 0.204 nan 8.250 nan 0.000 0.468 212 K N 0.175 120.483 120.400 -0.153 0.000 2.103 212 K HA -0.040 4.274 4.320 -0.009 0.000 0.204 212 K C 0.658 177.183 176.600 -0.124 0.000 1.052 212 K CA 0.882 57.100 56.287 -0.114 0.000 0.945 212 K CB 0.147 32.599 32.500 -0.079 0.000 0.722 212 K HN 0.469 nan 8.250 nan 0.000 0.443 213 C N 2.802 122.015 119.300 -0.145 0.000 2.801 213 C HA 0.372 4.827 4.460 -0.009 0.000 0.296 213 C C -2.727 172.134 174.990 -0.216 0.000 1.054 213 C CA -2.499 56.437 59.018 -0.136 0.000 1.442 213 C CB 0.354 28.057 27.740 -0.062 0.000 1.860 213 C HN 0.182 nan 8.230 nan 0.000 0.459 214 P HA 0.238 nan 4.420 nan 0.000 0.275 214 P C -0.704 176.292 177.300 -0.507 0.000 1.227 214 P CA 0.155 62.786 63.100 -0.780 0.000 0.781 214 P CB 1.002 31.577 31.700 -1.875 0.000 0.906 215 M N 2.184 121.549 119.600 -0.392 0.000 2.446 215 M HA 0.639 5.113 4.480 -0.009 0.000 0.294 215 M C -1.054 175.200 176.300 -0.076 0.000 1.158 215 M CA -0.324 54.829 55.300 -0.244 0.000 0.899 215 M CB 2.464 34.957 32.600 -0.179 0.000 1.687 215 M HN 0.575 nan 8.290 nan 0.000 0.455 216 G N 3.702 112.566 108.800 0.107 0.000 2.619 216 G HA2 0.840 4.795 3.960 -0.009 0.000 0.296 216 G HA3 0.840 4.795 3.960 -0.009 0.000 0.296 216 G C -1.954 173.025 174.900 0.133 0.000 1.334 216 G CA -0.601 44.580 45.100 0.135 0.000 0.934 216 G HN 0.776 nan 8.290 nan 0.000 0.476 217 F N -0.422 119.496 119.950 -0.052 0.000 2.654 217 F HA 0.789 5.311 4.527 -0.009 0.000 0.308 217 F C -0.141 175.651 175.800 -0.014 0.000 1.108 217 F CA -1.436 56.534 58.000 -0.050 0.000 0.957 217 F CB 1.343 40.303 39.000 -0.067 0.000 1.309 217 F HN 0.642 nan 8.300 nan 0.000 0.446 218 S N 1.051 116.850 115.700 0.164 0.000 2.616 218 S HA 0.629 5.094 4.470 -0.009 0.000 0.277 218 S C -1.485 173.348 174.600 0.390 0.000 1.234 218 S CA -0.530 57.760 58.200 0.151 0.000 1.028 218 S CB 1.521 64.772 63.200 0.085 0.000 0.988 218 S HN 0.880 nan 8.310 nan 0.000 0.522 219 Y N 1.251 121.696 120.300 0.243 0.000 2.326 219 Y HA 0.429 4.974 4.550 -0.009 0.000 0.329 219 Y C -1.140 174.895 175.900 0.225 0.000 0.973 219 Y CA -0.761 57.531 58.100 0.320 0.000 1.162 219 Y CB 1.501 40.264 38.460 0.506 0.000 1.147 219 Y HN 0.881 nan 8.280 nan 0.000 0.456 220 D N 4.643 124.896 120.400 -0.244 0.000 2.454 220 D HA 0.210 4.845 4.640 -0.009 0.000 0.225 220 D C -0.792 175.400 176.300 -0.181 0.000 1.081 220 D CA -0.163 53.774 54.000 -0.105 0.000 0.864 220 D CB 0.920 41.682 40.800 -0.062 0.000 1.040 220 D HN 0.443 nan 8.370 nan 0.000 0.517 221 T N 3.911 118.526 114.554 0.102 0.000 2.853 221 T HA 0.055 4.400 4.350 -0.009 0.000 0.298 221 T C 0.587 175.387 174.700 0.167 0.000 0.978 221 T CA -0.323 61.912 62.100 0.225 0.000 1.152 221 T CB 0.537 69.745 68.868 0.567 0.000 0.914 221 T HN 0.286 nan 8.240 nan 0.000 0.539 222 R N 2.430 122.978 120.500 0.079 0.000 2.473 222 R HA 0.008 4.343 4.340 -0.009 0.000 0.315 222 R C 0.379 176.781 176.300 0.170 0.000 0.972 222 R CA -0.015 56.123 56.100 0.064 0.000 1.047 222 R CB -0.710 29.561 30.300 -0.048 0.000 0.932 222 R HN 0.984 nan 8.270 nan 0.000 0.411 223 C N 6.448 125.881 119.300 0.223 0.000 2.865 223 C HA -0.199 4.255 4.460 -0.009 0.000 0.254 223 C C 1.376 176.586 174.990 0.366 0.000 1.239 223 C CA 0.123 59.328 59.018 0.312 0.000 2.512 223 C CB -2.247 25.729 27.740 0.392 0.000 1.556 223 C HN 1.009 nan 8.230 nan 0.000 0.433 224 F N 1.985 122.057 119.950 0.204 0.000 2.091 224 F HA -0.084 4.438 4.527 -0.008 0.000 0.299 224 F C 1.806 177.721 175.800 0.191 0.000 1.103 224 F CA 2.456 60.575 58.000 0.199 0.000 1.228 224 F CB -0.090 39.016 39.000 0.176 0.000 0.984 224 F HN 0.590 nan 8.300 nan 0.000 0.477 225 D N -0.456 120.191 120.400 0.411 0.000 2.149 225 D HA -0.160 4.475 4.640 -0.009 0.000 0.198 225 D C 2.440 178.811 176.300 0.119 0.000 0.990 225 D CA 1.610 55.777 54.000 0.280 0.000 0.839 225 D CB -0.457 40.511 40.800 0.279 0.000 0.948 225 D HN 0.231 nan 8.370 nan 0.000 0.460 226 S N -0.629 115.158 115.700 0.145 0.000 2.453 226 S HA -0.093 4.372 4.470 -0.009 0.000 0.231 226 S C 2.006 176.608 174.600 0.003 0.000 1.005 226 S CA 1.298 59.502 58.200 0.006 0.000 0.949 226 S CB -0.153 63.014 63.200 -0.055 0.000 0.774 226 S HN 0.521 nan 8.310 nan 0.000 0.510 227 T N -0.457 114.148 114.554 0.086 0.000 3.067 227 T HA 0.112 4.457 4.350 -0.009 0.000 0.261 227 T C 0.648 175.277 174.700 -0.118 0.000 1.110 227 T CA 0.075 62.196 62.100 0.035 0.000 1.113 227 T CB -0.427 68.406 68.868 -0.057 0.000 0.917 227 T HN 0.037 nan 8.240 nan 0.000 0.499 228 V N 4.095 123.901 119.914 -0.180 0.000 2.485 228 V HA 0.300 4.415 4.120 -0.009 0.000 0.287 228 V C 1.146 177.195 176.094 -0.076 0.000 1.022 228 V CA -0.177 62.041 62.300 -0.136 0.000 1.067 228 V CB -0.059 31.721 31.823 -0.071 0.000 0.967 228 V HN 0.720 nan 8.190 nan 0.000 0.479 229 T N 1.014 115.535 114.554 -0.055 0.000 2.912 229 T HA 0.375 4.720 4.350 -0.009 0.000 0.280 229 T C 0.914 175.597 174.700 -0.028 0.000 0.989 229 T CA -0.651 61.422 62.100 -0.044 0.000 0.995 229 T CB 1.464 70.310 68.868 -0.036 0.000 1.077 229 T HN 0.617 nan 8.240 nan 0.000 0.531 230 E N 0.278 120.463 120.200 -0.025 0.000 2.110 230 E HA -0.120 4.225 4.350 -0.009 0.000 0.193 230 E C 2.269 178.869 176.600 -0.000 0.000 0.988 230 E CA 1.156 57.552 56.400 -0.007 0.000 0.804 230 E CB -0.210 29.486 29.700 -0.007 0.000 0.745 230 E HN 0.671 nan 8.360 nan 0.000 0.458 231 S N 0.923 116.617 115.700 -0.009 0.000 2.370 231 S HA -0.221 4.244 4.470 -0.009 0.000 0.226 231 S C 1.501 176.109 174.600 0.013 0.000 1.033 231 S CA 1.701 59.898 58.200 -0.004 0.000 1.011 231 S CB -0.284 62.902 63.200 -0.024 0.000 0.852 231 S HN 0.161 nan 8.310 nan 0.000 0.457 232 D N 1.022 121.430 120.400 0.012 0.000 2.123 232 D HA -0.057 4.578 4.640 -0.009 0.000 0.196 232 D C 1.818 178.129 176.300 0.018 0.000 0.992 232 D CA 1.292 55.313 54.000 0.035 0.000 0.833 232 D CB -0.368 40.446 40.800 0.023 0.000 0.954 232 D HN 0.498 nan 8.370 nan 0.000 0.455 233 I N 0.218 120.797 120.570 0.015 0.000 2.500 233 I HA -0.104 4.061 4.170 -0.009 0.000 0.252 233 I C 2.396 178.515 176.117 0.004 0.000 1.142 233 I CA 0.569 61.880 61.300 0.019 0.000 1.451 233 I CB 0.058 38.094 38.000 0.060 0.000 1.093 233 I HN -0.142 nan 8.210 nan 0.000 0.430 234 R N -0.080 120.425 120.500 0.008 0.000 2.115 234 R HA -0.055 4.280 4.340 -0.009 0.000 0.226 234 R C 2.299 178.579 176.300 -0.033 0.000 1.100 234 R CA 0.894 56.994 56.100 -0.001 0.000 0.980 234 R CB -0.232 30.073 30.300 0.009 0.000 0.875 234 R HN 0.179 nan 8.270 nan 0.000 0.445 235 V N 1.436 121.335 119.914 -0.024 0.000 2.427 235 V HA -0.248 3.867 4.120 -0.009 0.000 0.248 235 V C 2.388 178.399 176.094 -0.139 0.000 1.051 235 V CA 1.964 64.241 62.300 -0.039 0.000 1.048 235 V CB -0.439 31.405 31.823 0.036 0.000 0.666 235 V HN 0.421 nan 8.190 nan 0.000 0.456 236 E N 0.327 120.418 120.200 -0.182 0.000 2.058 236 E HA -0.308 4.037 4.350 -0.009 0.000 0.194 236 E C 2.252 178.409 176.600 -0.739 0.000 0.997 236 E CA 1.778 57.933 56.400 -0.408 0.000 0.801 236 E CB -0.240 29.276 29.700 -0.306 0.000 0.746 236 E HN 0.703 nan 8.360 nan 0.000 0.450 237 E N 0.412 120.361 120.200 -0.418 0.000 2.085 237 E HA -0.211 4.134 4.350 -0.009 0.000 0.194 237 E C 2.175 178.681 176.600 -0.157 0.000 0.994 237 E CA 1.584 57.840 56.400 -0.239 0.000 0.801 237 E CB -0.141 29.567 29.700 0.013 0.000 0.743 237 E HN 0.364 nan 8.360 nan 0.000 0.453 238 S N 0.360 115.982 115.700 -0.129 0.000 2.402 238 S HA -0.182 4.283 4.470 -0.009 0.000 0.233 238 S C 2.006 176.555 174.600 -0.085 0.000 1.030 238 S CA 1.267 59.423 58.200 -0.075 0.000 1.003 238 S CB -0.562 62.604 63.200 -0.056 0.000 0.813 238 S HN 0.335 nan 8.310 nan 0.000 0.477 239 I N -0.165 120.302 120.570 -0.172 0.000 2.286 239 I HA -0.083 4.082 4.170 -0.009 0.000 0.245 239 I C 2.277 178.389 176.117 -0.008 0.000 1.104 239 I CA 1.105 62.327 61.300 -0.129 0.000 1.397 239 I CB -0.476 37.407 38.000 -0.195 0.000 1.072 239 I HN 0.217 nan 8.210 nan 0.000 0.417 240 Y N 1.059 121.349 120.300 -0.018 0.000 2.224 240 Y HA -0.194 4.351 4.550 -0.009 0.000 0.289 240 Y C 2.615 178.514 175.900 -0.001 0.000 1.146 240 Y CA 0.601 58.694 58.100 -0.011 0.000 1.182 240 Y CB -1.054 37.410 38.460 0.007 0.000 0.983 240 Y HN 0.234 nan 8.280 nan 0.000 0.524 241 Q N -1.207 118.679 119.800 0.143 0.000 2.437 241 Q HA -0.109 4.226 4.340 -0.009 0.000 0.210 241 Q C 2.170 178.202 176.000 0.054 0.000 0.972 241 Q CA 0.855 56.710 55.803 0.087 0.000 0.903 241 Q CB -0.648 28.123 28.738 0.056 0.000 0.967 241 Q HN 0.507 nan 8.270 nan 0.000 0.486 242 C N 0.116 119.443 119.300 0.044 0.000 2.472 242 C HA 0.012 4.467 4.460 -0.009 0.000 0.278 242 C C 1.475 176.482 174.990 0.028 0.000 1.447 242 C CA -0.775 58.258 59.018 0.025 0.000 1.773 242 C CB -0.806 26.939 27.740 0.009 0.000 1.793 242 C HN 0.387 nan 8.230 nan 0.000 0.544 243 C N 1.445 120.771 119.300 0.044 0.000 2.657 243 C HA 0.193 4.647 4.460 -0.009 0.000 0.404 243 C C 0.477 175.485 174.990 0.029 0.000 1.291 243 C CA -0.385 58.652 59.018 0.032 0.000 2.218 243 C CB -0.382 27.380 27.740 0.037 0.000 2.687 243 C HN 0.525 nan 8.230 nan 0.000 0.634 244 D N 1.229 121.641 120.400 0.020 0.000 2.358 244 D HA 0.424 5.059 4.640 -0.009 0.000 0.258 244 D C -0.747 175.570 176.300 0.028 0.000 1.223 244 D CA 0.367 54.380 54.000 0.021 0.000 0.886 244 D CB 0.221 41.030 40.800 0.015 0.000 1.120 244 D HN 0.349 nan 8.370 nan 0.000 0.482 245 L N 2.901 124.145 121.223 0.035 0.000 2.381 245 L HA 0.621 4.955 4.340 -0.009 0.000 0.268 245 L C 0.212 177.111 176.870 0.048 0.000 0.997 245 L CA -1.471 53.397 54.840 0.046 0.000 0.818 245 L CB 1.900 43.992 42.059 0.055 0.000 1.310 245 L HN 0.424 nan 8.230 nan 0.000 0.416 246 A N 3.116 125.971 122.820 0.059 0.000 2.531 246 A HA 0.266 4.581 4.320 -0.009 0.000 0.236 246 A C -1.723 175.906 177.584 0.075 0.000 1.062 246 A CA -0.708 51.369 52.037 0.066 0.000 0.760 246 A CB -0.194 18.855 19.000 0.081 0.000 0.995 246 A HN 0.636 nan 8.150 nan 0.000 0.501 247 P HA -0.179 nan 4.420 nan 0.000 0.216 247 P C 1.090 178.425 177.300 0.060 0.000 1.153 247 P CA 1.676 64.806 63.100 0.051 0.000 0.858 247 P CB 0.118 31.843 31.700 0.041 0.000 0.789 248 E N -0.571 119.695 120.200 0.109 0.000 2.110 248 E HA -0.149 4.196 4.350 -0.009 0.000 0.193 248 E C 2.091 178.780 176.600 0.149 0.000 0.988 248 E CA 1.181 57.671 56.400 0.151 0.000 0.804 248 E CB -0.508 29.408 29.700 0.359 0.000 0.745 248 E HN 0.163 nan 8.360 nan 0.000 0.458 249 A N 1.593 124.544 122.820 0.218 0.000 1.902 249 A HA -0.209 4.106 4.320 -0.009 0.000 0.217 249 A C 2.114 179.747 177.584 0.082 0.000 1.181 249 A CA 1.472 53.627 52.037 0.197 0.000 0.623 249 A CB -0.440 18.666 19.000 0.176 0.000 0.818 249 A HN 0.073 nan 8.150 nan 0.000 0.443 250 R N -1.008 119.530 120.500 0.062 0.000 2.073 250 R HA -0.206 4.128 4.340 -0.009 0.000 0.234 250 R C 2.440 178.742 176.300 0.004 0.000 1.134 250 R CA 1.908 58.032 56.100 0.041 0.000 0.952 250 R CB -0.261 30.061 30.300 0.038 0.000 0.850 250 R HN 0.537 nan 8.270 nan 0.000 0.433 251 Q N 0.390 120.171 119.800 -0.033 0.000 2.050 251 Q HA -0.101 4.234 4.340 -0.009 0.000 0.202 251 Q C 1.849 177.761 176.000 -0.146 0.000 0.980 251 Q CA 2.324 58.075 55.803 -0.087 0.000 0.840 251 Q CB -0.438 28.230 28.738 -0.117 0.000 0.898 251 Q HN 0.425 nan 8.270 nan 0.000 0.424 252 A N 0.095 122.777 122.820 -0.230 0.000 1.917 252 A HA -0.197 4.118 4.320 -0.009 0.000 0.219 252 A C 2.171 179.679 177.584 -0.126 0.000 1.182 252 A CA 1.736 53.581 52.037 -0.319 0.000 0.633 252 A CB -0.825 17.878 19.000 -0.495 0.000 0.819 252 A HN 0.495 nan 8.150 nan 0.000 0.448 253 I N -1.531 119.029 120.570 -0.017 0.000 2.202 253 I HA -0.206 3.959 4.170 -0.009 0.000 0.242 253 I C 2.659 178.821 176.117 0.076 0.000 1.091 253 I CA 1.498 62.850 61.300 0.086 0.000 1.368 253 I CB -0.229 37.852 38.000 0.135 0.000 1.058 253 I HN 0.256 nan 8.210 nan 0.000 0.410 254 R N 1.095 121.613 120.500 0.029 0.000 2.083 254 R HA -0.141 4.194 4.340 -0.009 0.000 0.237 254 R C 2.314 178.599 176.300 -0.025 0.000 1.137 254 R CA 2.178 58.286 56.100 0.013 0.000 0.951 254 R CB -0.707 29.588 30.300 -0.008 0.000 0.851 254 R HN 0.193 nan 8.270 nan 0.000 0.434 255 S N 0.077 115.731 115.700 -0.076 0.000 2.387 255 S HA -0.001 4.464 4.470 -0.009 0.000 0.226 255 S C 1.846 176.358 174.600 -0.147 0.000 1.026 255 S CA 1.090 59.223 58.200 -0.113 0.000 0.972 255 S CB -0.189 62.916 63.200 -0.158 0.000 0.814 255 S HN 0.240 nan 8.310 nan 0.000 0.477 256 L N 1.119 122.234 121.223 -0.180 0.000 2.083 256 L HA -0.116 4.219 4.340 -0.009 0.000 0.209 256 L C 2.640 179.251 176.870 -0.431 0.000 1.083 256 L CA 1.076 55.693 54.840 -0.373 0.000 0.752 256 L CB -0.988 40.826 42.059 -0.409 0.000 0.899 256 L HN 0.297 nan 8.230 nan 0.000 0.433 257 T N -0.997 113.506 114.554 -0.085 0.000 2.674 257 T HA -0.167 4.178 4.350 -0.009 0.000 0.265 257 T C 1.799 176.509 174.700 0.017 0.000 1.039 257 T CA 1.249 63.413 62.100 0.105 0.000 1.150 257 T CB -0.090 68.881 68.868 0.172 0.000 0.864 257 T HN 0.251 nan 8.240 nan 0.000 0.427 258 E N 0.822 121.010 120.200 -0.021 0.000 2.158 258 E HA 0.037 4.382 4.350 -0.009 0.000 0.191 258 E C 2.345 178.922 176.600 -0.038 0.000 0.982 258 E CA 0.760 57.150 56.400 -0.017 0.000 0.823 258 E CB -0.059 29.630 29.700 -0.019 0.000 0.766 258 E HN 0.454 nan 8.360 nan 0.000 0.468 259 R N -0.611 119.836 120.500 -0.088 0.000 2.223 259 R HA 0.115 4.450 4.340 -0.009 0.000 0.198 259 R C 1.746 177.974 176.300 -0.120 0.000 0.984 259 R CA 0.305 56.351 56.100 -0.090 0.000 1.018 259 R CB 0.331 30.568 30.300 -0.104 0.000 0.945 259 R HN 0.024 nan 8.270 nan 0.000 0.479 260 L N -2.168 118.939 121.223 -0.194 0.000 2.691 260 L HA 0.191 4.526 4.340 -0.009 0.000 0.185 260 L C 1.274 178.104 176.870 -0.068 0.000 1.081 260 L CA 0.764 55.482 54.840 -0.203 0.000 0.865 260 L CB -0.291 41.543 42.059 -0.375 0.000 1.370 260 L HN -0.135 nan 8.230 nan 0.000 0.488 261 Y N 1.421 121.731 120.300 0.018 0.000 2.181 261 Y HA -0.093 4.451 4.550 -0.009 0.000 0.288 261 Y C 2.519 178.422 175.900 0.004 0.000 1.146 261 Y CA 1.685 59.804 58.100 0.032 0.000 1.164 261 Y CB -1.130 37.372 38.460 0.071 0.000 0.982 261 Y HN 0.374 nan 8.280 nan 0.000 0.515 262 I N -2.650 117.999 120.570 0.132 0.000 2.830 262 I HA 0.352 4.517 4.170 -0.009 0.000 0.263 262 I C 1.107 177.225 176.117 0.001 0.000 1.230 262 I CA 1.023 62.359 61.300 0.060 0.000 1.480 262 I CB -0.377 37.651 38.000 0.047 0.000 1.095 262 I HN 0.133 nan 8.210 nan 0.000 0.455 263 G N -0.375 108.404 108.800 -0.036 0.000 2.352 263 G HA2 0.456 4.411 3.960 -0.009 0.000 0.283 263 G HA3 0.456 4.411 3.960 -0.009 0.000 0.283 263 G C -0.648 174.089 174.900 -0.272 0.000 1.308 263 G CA -0.270 44.736 45.100 -0.158 0.000 0.892 263 G HN 0.882 nan 8.290 nan 0.000 0.504 264 G N -1.245 107.120 108.800 -0.725 0.000 2.359 264 G HA2 0.640 4.595 3.960 -0.009 0.000 0.293 264 G HA3 0.640 4.595 3.960 -0.009 0.000 0.293 264 G C -3.488 170.704 174.900 -1.180 0.000 1.300 264 G CA 0.264 44.849 45.100 -0.859 0.000 0.888 264 G HN 0.920 nan 8.290 nan 0.000 0.541 265 P HA 0.535 nan 4.420 nan 0.000 0.274 265 P C -0.512 176.676 177.300 -0.186 0.000 1.231 265 P CA -0.224 62.718 63.100 -0.264 0.000 0.790 265 P CB 1.035 32.733 31.700 -0.004 0.000 0.951 266 L N 1.896 123.062 121.223 -0.095 0.000 2.313 266 L HA 0.502 4.837 4.340 -0.009 0.000 0.283 266 L C 0.298 177.169 176.870 0.002 0.000 1.013 266 L CA -0.255 54.562 54.840 -0.039 0.000 0.816 266 L CB 1.762 43.836 42.059 0.026 0.000 1.236 266 L HN 0.264 nan 8.230 nan 0.000 0.419 267 T N 1.140 115.675 114.554 -0.030 0.000 2.841 267 T HA 0.353 4.698 4.350 -0.009 0.000 0.283 267 T C -0.321 174.359 174.700 -0.034 0.000 1.000 267 T CA -0.862 61.224 62.100 -0.023 0.000 0.977 267 T CB 1.625 70.466 68.868 -0.044 0.000 0.979 267 T HN 0.644 nan 8.240 nan 0.000 0.446 268 N N 0.507 119.204 118.700 -0.005 0.000 2.413 268 N HA 0.159 4.893 4.740 -0.009 0.000 0.266 268 N C 1.484 176.984 175.510 -0.017 0.000 1.238 268 N CA -0.301 52.748 53.050 -0.003 0.000 0.972 268 N CB 0.321 38.819 38.487 0.017 0.000 1.210 268 N HN 0.476 nan 8.380 nan 0.000 0.547 269 S N -0.291 115.407 115.700 -0.003 0.000 2.420 269 S HA -0.202 4.262 4.470 -0.009 0.000 0.237 269 S C 0.949 175.544 174.600 -0.008 0.000 1.023 269 S CA 0.978 59.179 58.200 0.002 0.000 0.991 269 S CB -0.509 62.705 63.200 0.023 0.000 0.792 269 S HN 0.680 nan 8.310 nan 0.000 0.488 270 K N 0.657 121.053 120.400 -0.006 0.000 2.444 270 K HA 0.301 4.616 4.320 -0.009 0.000 0.193 270 K C 1.265 177.855 176.600 -0.015 0.000 1.024 270 K CA 0.348 56.629 56.287 -0.009 0.000 1.077 270 K CB -0.113 32.386 32.500 -0.002 0.000 0.833 270 K HN 0.552 nan 8.250 nan 0.000 0.517 271 G N 1.752 110.539 108.800 -0.022 0.000 2.159 271 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.256 271 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.256 271 G C -0.216 174.678 174.900 -0.010 0.000 0.977 271 G CA -0.066 45.018 45.100 -0.026 0.000 0.652 271 G HN 0.363 nan 8.290 nan 0.000 0.531 272 Q N 0.030 119.831 119.800 0.002 0.000 2.259 272 Q HA 0.341 4.676 4.340 -0.009 0.000 0.246 272 Q C 0.379 176.396 176.000 0.028 0.000 0.920 272 Q CA -0.548 55.265 55.803 0.016 0.000 0.895 272 Q CB 0.933 29.684 28.738 0.021 0.000 1.220 272 Q HN 0.388 nan 8.270 nan 0.000 0.439 273 N N 1.283 120.006 118.700 0.038 0.000 2.420 273 N HA 0.005 4.739 4.740 -0.009 0.000 0.262 273 N C -0.183 175.379 175.510 0.086 0.000 1.144 273 N CA -0.337 52.746 53.050 0.054 0.000 0.952 273 N CB 0.573 39.092 38.487 0.054 0.000 1.081 273 N HN 0.583 nan 8.380 nan 0.000 0.480 274 C N 2.910 122.277 119.300 0.110 0.000 2.611 274 C HA 0.444 4.899 4.460 -0.009 0.000 0.282 274 C C 1.113 176.264 174.990 0.269 0.000 1.321 274 C CA 0.835 59.971 59.018 0.196 0.000 1.747 274 C CB -0.933 26.934 27.740 0.212 0.000 2.124 274 C HN 0.963 nan 8.230 nan 0.000 0.531 275 G N -1.660 107.222 108.800 0.138 0.000 2.373 275 G HA2 0.279 4.234 3.960 -0.009 0.000 0.250 275 G HA3 0.279 4.234 3.960 -0.009 0.000 0.250 275 G C -2.111 172.800 174.900 0.019 0.000 1.304 275 G CA -0.284 44.841 45.100 0.042 0.000 0.948 275 G HN 0.096 nan 8.290 nan 0.000 0.474 276 Y N 0.582 120.743 120.300 -0.232 0.000 2.470 276 Y HA 0.750 5.295 4.550 -0.009 0.000 0.341 276 Y C -0.064 175.674 175.900 -0.270 0.000 1.021 276 Y CA -0.839 57.147 58.100 -0.190 0.000 1.025 276 Y CB 2.017 40.382 38.460 -0.158 0.000 1.266 276 Y HN 0.714 nan 8.280 nan 0.000 0.448 277 R N 4.856 125.046 120.500 -0.517 0.000 2.514 277 R HA 0.584 4.919 4.340 -0.009 0.000 0.301 277 R C -0.858 175.206 176.300 -0.392 0.000 0.962 277 R CA -0.645 55.122 56.100 -0.556 0.000 0.882 277 R CB 1.049 31.087 30.300 -0.437 0.000 1.143 277 R HN 0.913 nan 8.270 nan 0.000 0.452 278 R N 3.329 123.598 120.500 -0.384 0.000 2.690 278 R HA 0.226 4.561 4.340 -0.009 0.000 0.419 278 R C -0.644 175.517 176.300 -0.231 0.000 1.090 278 R CA -0.295 55.689 56.100 -0.193 0.000 1.064 278 R CB 0.465 30.706 30.300 -0.099 0.000 1.391 278 R HN 0.810 nan 8.270 nan 0.000 0.586 279 C N -2.157 116.963 119.300 -0.300 0.000 3.311 279 C HA 0.559 5.014 4.460 -0.009 0.000 0.366 279 C C -0.259 174.664 174.990 -0.111 0.000 1.694 279 C CA -1.497 57.397 59.018 -0.206 0.000 1.244 279 C CB 1.192 28.766 27.740 -0.276 0.000 2.038 279 C HN 0.420 nan 8.230 nan 0.000 0.436 280 R N 1.130 121.617 120.500 -0.021 0.000 2.484 280 R HA 0.483 4.818 4.340 -0.009 0.000 0.293 280 R C 0.160 176.520 176.300 0.099 0.000 1.023 280 R CA 0.781 56.921 56.100 0.067 0.000 1.037 280 R CB 0.133 30.511 30.300 0.130 0.000 0.951 280 R HN 1.113 nan 8.270 nan 0.000 0.418 281 A N 3.600 126.491 122.820 0.119 0.000 2.409 281 A HA 0.158 4.472 4.320 -0.009 0.000 0.262 281 A C 1.201 178.892 177.584 0.178 0.000 1.113 281 A CA 0.075 52.205 52.037 0.156 0.000 0.790 281 A CB 0.603 19.700 19.000 0.160 0.000 1.046 281 A HN 1.043 nan 8.150 nan 0.000 0.496 282 S N 2.407 118.225 115.700 0.197 0.000 2.402 282 S HA -0.026 4.439 4.470 -0.009 0.000 0.229 282 S C 1.234 175.939 174.600 0.174 0.000 1.021 282 S CA 1.107 59.419 58.200 0.185 0.000 0.974 282 S CB -0.222 63.092 63.200 0.190 0.000 0.800 282 S HN 1.291 nan 8.310 nan 0.000 0.484 283 G N 1.997 110.924 108.800 0.212 0.000 3.949 283 G HA2 0.512 4.467 3.960 -0.009 0.000 0.295 283 G HA3 0.512 4.467 3.960 -0.009 0.000 0.295 283 G C -0.058 174.978 174.900 0.225 0.000 1.286 283 G CA 0.030 45.263 45.100 0.221 0.000 1.171 283 G HN 0.675 nan 8.290 nan 0.000 0.586 284 V N -2.828 117.203 119.914 0.196 0.000 3.113 284 V HA 0.583 4.698 4.120 -0.009 0.000 0.316 284 V C 1.302 177.481 176.094 0.141 0.000 1.125 284 V CA -0.951 61.480 62.300 0.218 0.000 1.026 284 V CB 1.645 33.676 31.823 0.348 0.000 1.080 284 V HN 0.032 nan 8.190 nan 0.000 0.444 285 L N 2.124 123.441 121.223 0.158 0.000 2.131 285 L HA -0.023 4.312 4.340 -0.009 0.000 0.210 285 L C 2.311 179.189 176.870 0.014 0.000 1.092 285 L CA 3.065 57.972 54.840 0.113 0.000 0.759 285 L CB -0.828 41.325 42.059 0.156 0.000 0.903 285 L HN 1.099 nan 8.230 nan 0.000 0.435 286 T N -6.107 108.372 114.554 -0.124 0.000 3.129 286 T HA 0.006 4.350 4.350 -0.009 0.000 0.251 286 T C 1.569 176.213 174.700 -0.094 0.000 1.117 286 T CA 0.749 62.724 62.100 -0.207 0.000 1.034 286 T CB -0.595 67.952 68.868 -0.535 0.000 0.968 286 T HN 0.235 nan 8.240 nan 0.000 0.526 287 T N 1.854 116.388 114.554 -0.032 0.000 2.701 287 T HA -0.110 4.235 4.350 -0.009 0.000 0.263 287 T C 2.234 176.959 174.700 0.042 0.000 1.040 287 T CA 1.634 63.754 62.100 0.034 0.000 1.147 287 T CB -0.581 68.333 68.868 0.077 0.000 0.865 287 T HN 0.519 nan 8.240 nan 0.000 0.426 288 S N -0.108 115.590 115.700 -0.003 0.000 2.345 288 S HA -0.152 4.313 4.470 -0.009 0.000 0.220 288 S C 2.458 177.073 174.600 0.025 0.000 1.031 288 S CA 1.385 59.569 58.200 -0.027 0.000 0.996 288 S CB -0.975 62.098 63.200 -0.212 0.000 0.882 288 S HN 0.653 nan 8.310 nan 0.000 0.445 289 C N 1.313 120.601 119.300 -0.021 0.000 2.393 289 C HA -0.013 4.442 4.460 -0.009 0.000 0.276 289 C C 2.851 177.894 174.990 0.088 0.000 1.215 289 C CA 1.391 60.418 59.018 0.015 0.000 1.743 289 C CB -1.816 25.901 27.740 -0.038 0.000 2.044 289 C HN 0.723 nan 8.230 nan 0.000 0.464 290 G N 0.303 109.168 108.800 0.108 0.000 2.446 290 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.217 290 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.217 290 G C 1.511 176.507 174.900 0.160 0.000 1.168 290 G CA 1.136 46.309 45.100 0.121 0.000 0.771 290 G HN 0.619 nan 8.290 nan 0.000 0.551 291 N N 0.434 119.242 118.700 0.180 0.000 2.120 291 N HA -0.088 4.647 4.740 -0.009 0.000 0.188 291 N C 2.416 177.999 175.510 0.122 0.000 1.024 291 N CA 1.672 54.857 53.050 0.224 0.000 0.852 291 N CB -0.777 37.748 38.487 0.064 0.000 1.003 291 N HN 0.261 nan 8.380 nan 0.000 0.424 292 T N 1.848 116.475 114.554 0.121 0.000 2.708 292 T HA -0.028 4.317 4.350 -0.009 0.000 0.266 292 T C 2.175 176.971 174.700 0.160 0.000 1.037 292 T CA 0.732 62.923 62.100 0.152 0.000 1.146 292 T CB -0.353 68.680 68.868 0.276 0.000 0.865 292 T HN 0.127 nan 8.240 nan 0.000 0.435 293 L N 0.599 121.889 121.223 0.113 0.000 2.012 293 L HA -0.141 4.194 4.340 -0.009 0.000 0.210 293 L C 2.969 179.932 176.870 0.155 0.000 1.073 293 L CA 1.316 56.202 54.840 0.076 0.000 0.748 293 L CB -1.012 41.048 42.059 0.003 0.000 0.891 293 L HN 0.289 nan 8.230 nan 0.000 0.431 294 T N -1.384 113.284 114.554 0.190 0.000 2.737 294 T HA -0.234 4.111 4.350 -0.009 0.000 0.265 294 T C 2.026 176.919 174.700 0.322 0.000 1.038 294 T CA 1.445 63.686 62.100 0.236 0.000 1.144 294 T CB -0.465 68.577 68.868 0.291 0.000 0.866 294 T HN 0.470 nan 8.240 nan 0.000 0.434 295 C N 0.779 120.337 119.300 0.430 0.000 2.413 295 C HA -0.144 4.311 4.460 -0.009 0.000 0.277 295 C C 2.410 177.564 174.990 0.273 0.000 1.228 295 C CA 0.870 60.124 59.018 0.393 0.000 1.731 295 C CB -1.431 26.428 27.740 0.199 0.000 2.042 295 C HN 0.659 nan 8.230 nan 0.000 0.468 296 Y N 1.087 121.456 120.300 0.115 0.000 2.181 296 Y HA -0.126 4.419 4.550 -0.009 0.000 0.288 296 Y C 2.152 178.075 175.900 0.039 0.000 1.146 296 Y CA 2.111 60.257 58.100 0.075 0.000 1.164 296 Y CB -0.667 37.824 38.460 0.052 0.000 0.982 296 Y HN 0.357 nan 8.280 nan 0.000 0.515 297 L N 1.130 122.468 121.223 0.191 0.000 1.970 297 L HA -0.206 4.128 4.340 -0.009 0.000 0.212 297 L C 2.154 178.947 176.870 -0.128 0.000 1.071 297 L CA 2.084 56.907 54.840 -0.027 0.000 0.751 297 L CB -1.006 40.994 42.059 -0.098 0.000 0.889 297 L HN 0.180 nan 8.230 nan 0.000 0.432 298 K N -0.431 119.959 120.400 -0.017 0.000 2.002 298 K HA -0.111 4.204 4.320 -0.009 0.000 0.209 298 K C 2.090 178.725 176.600 0.058 0.000 1.048 298 K CA 1.496 57.790 56.287 0.012 0.000 0.930 298 K CB -0.522 32.067 32.500 0.148 0.000 0.714 298 K HN 0.497 nan 8.250 nan 0.000 0.438 299 A N 1.027 123.878 122.820 0.052 0.000 1.933 299 A HA -0.157 4.158 4.320 -0.009 0.000 0.218 299 A C 2.230 179.874 177.584 0.100 0.000 1.175 299 A CA 2.042 54.151 52.037 0.120 0.000 0.628 299 A CB -0.939 18.180 19.000 0.198 0.000 0.814 299 A HN 0.278 nan 8.150 nan 0.000 0.444 300 T N 0.251 114.730 114.554 -0.125 0.000 2.737 300 T HA 0.001 4.346 4.350 -0.009 0.000 0.265 300 T C 2.250 176.915 174.700 -0.058 0.000 1.038 300 T CA 1.574 63.557 62.100 -0.194 0.000 1.144 300 T CB -0.452 68.129 68.868 -0.479 0.000 0.866 300 T HN 0.591 nan 8.240 nan 0.000 0.434 301 A N 1.418 124.224 122.820 -0.023 0.000 1.933 301 A HA 0.184 4.498 4.320 -0.009 0.000 0.218 301 A C 2.619 180.287 177.584 0.140 0.000 1.175 301 A CA 1.767 53.857 52.037 0.087 0.000 0.628 301 A CB -1.035 18.037 19.000 0.120 0.000 0.814 301 A HN 0.503 nan 8.150 nan 0.000 0.444 302 A N -1.076 121.850 122.820 0.177 0.000 1.969 302 A HA -0.132 4.183 4.320 -0.009 0.000 0.218 302 A C 2.256 179.929 177.584 0.149 0.000 1.169 302 A CA 1.553 53.584 52.037 -0.011 0.000 0.635 302 A CB -1.212 17.484 19.000 -0.507 0.000 0.810 302 A HN 0.593 nan 8.150 nan 0.000 0.445 303 C N -0.838 118.636 119.300 0.291 0.000 2.429 303 C HA -0.097 4.358 4.460 -0.009 0.000 0.277 303 C C 2.877 177.887 174.990 0.033 0.000 1.262 303 C CA 1.157 60.315 59.018 0.234 0.000 1.733 303 C CB -1.302 26.514 27.740 0.126 0.000 2.010 303 C HN 0.609 nan 8.230 nan 0.000 0.483 304 R N 0.987 121.426 120.500 -0.102 0.000 2.075 304 R HA -0.064 4.271 4.340 -0.009 0.000 0.232 304 R C 2.433 178.488 176.300 -0.407 0.000 1.126 304 R CA 1.524 57.446 56.100 -0.297 0.000 0.963 304 R CB -0.517 29.479 30.300 -0.508 0.000 0.858 304 R HN 0.536 nan 8.270 nan 0.000 0.435 305 A N 1.369 123.948 122.820 -0.402 0.000 1.902 305 A HA -0.096 4.219 4.320 -0.009 0.000 0.217 305 A C 2.265 179.823 177.584 -0.044 0.000 1.181 305 A CA 1.717 53.652 52.037 -0.170 0.000 0.623 305 A CB -0.542 18.425 19.000 -0.055 0.000 0.818 305 A HN 0.391 nan 8.150 nan 0.000 0.443 306 A N -1.344 121.477 122.820 0.002 0.000 2.206 306 A HA 0.204 4.519 4.320 -0.009 0.000 0.211 306 A C 1.039 178.639 177.584 0.027 0.000 1.158 306 A CA 0.956 53.021 52.037 0.046 0.000 0.761 306 A CB -0.485 18.598 19.000 0.139 0.000 0.801 306 A HN 0.523 nan 8.150 nan 0.000 0.473 307 K N -1.217 119.185 120.400 0.002 0.000 3.071 307 K HA -0.162 4.153 4.320 -0.009 0.000 0.265 307 K C -0.768 175.838 176.600 0.010 0.000 1.060 307 K CA 0.429 56.718 56.287 0.003 0.000 0.767 307 K CB -1.963 30.544 32.500 0.011 0.000 1.241 307 K HN 0.547 nan 8.250 nan 0.000 0.486 308 L N 1.642 122.876 121.223 0.018 0.000 2.380 308 L HA 0.069 4.404 4.340 -0.009 0.000 0.273 308 L C 0.920 177.789 176.870 -0.001 0.000 1.138 308 L CA -0.180 54.669 54.840 0.015 0.000 0.832 308 L CB 0.544 42.620 42.059 0.029 0.000 1.124 308 L HN 0.095 nan 8.230 nan 0.000 0.454 309 Q N 2.587 122.381 119.800 -0.009 0.000 2.278 309 Q HA 0.129 4.464 4.340 -0.009 0.000 0.257 309 Q C -0.384 175.596 176.000 -0.033 0.000 0.928 309 Q CA -0.474 55.319 55.803 -0.018 0.000 0.932 309 Q CB 1.341 30.068 28.738 -0.018 0.000 1.221 309 Q HN 0.543 nan 8.270 nan 0.000 0.434 310 D N 0.915 121.296 120.400 -0.031 0.000 2.746 310 D HA -0.168 4.467 4.640 -0.009 0.000 0.241 310 D C -1.191 175.076 176.300 -0.054 0.000 1.140 310 D CA 0.215 54.191 54.000 -0.040 0.000 0.707 310 D CB -0.974 39.796 40.800 -0.050 0.000 1.034 310 D HN 0.557 nan 8.370 nan 0.000 0.423 311 C N 1.124 120.397 119.300 -0.045 0.000 2.527 311 C HA 0.618 5.073 4.460 -0.009 0.000 0.396 311 C C 0.869 175.832 174.990 -0.045 0.000 1.289 311 C CA -0.222 58.759 59.018 -0.061 0.000 2.047 311 C CB 0.911 28.617 27.740 -0.056 0.000 2.568 311 C HN 0.501 nan 8.230 nan 0.000 0.573 312 T N 4.531 119.048 114.554 -0.062 0.000 2.840 312 T HA 0.421 4.766 4.350 -0.009 0.000 0.287 312 T C -0.444 174.250 174.700 -0.011 0.000 0.991 312 T CA -0.197 61.899 62.100 -0.007 0.000 0.964 312 T CB 1.127 69.968 68.868 -0.045 0.000 0.954 312 T HN 0.598 nan 8.240 nan 0.000 0.438 313 M N 3.449 123.087 119.600 0.064 0.000 2.367 313 M HA 0.669 5.144 4.480 -0.009 0.000 0.339 313 M C -1.374 175.027 176.300 0.167 0.000 1.177 313 M CA -0.892 54.439 55.300 0.053 0.000 1.068 313 M CB 1.121 33.759 32.600 0.064 0.000 1.602 313 M HN 0.439 nan 8.290 nan 0.000 0.457 314 L N 4.682 125.967 121.223 0.104 0.000 2.376 314 L HA 0.725 5.060 4.340 -0.009 0.000 0.275 314 L C -1.697 175.185 176.870 0.021 0.000 0.987 314 L CA -0.472 54.435 54.840 0.111 0.000 0.828 314 L CB 1.776 43.905 42.059 0.116 0.000 1.249 314 L HN 0.489 nan 8.230 nan 0.000 0.409 315 V N 4.753 124.666 119.914 -0.002 0.000 2.588 315 V HA 0.588 4.703 4.120 -0.009 0.000 0.304 315 V C -0.539 175.411 176.094 -0.241 0.000 1.042 315 V CA -0.733 61.547 62.300 -0.033 0.000 0.877 315 V CB 1.999 33.899 31.823 0.128 0.000 0.996 315 V HN 0.776 nan 8.190 nan 0.000 0.425 316 N N 3.706 122.219 118.700 -0.312 0.000 2.648 316 N HA 0.439 5.173 4.740 -0.009 0.000 0.261 316 N C 0.597 176.036 175.510 -0.118 0.000 1.138 316 N CA 0.412 53.084 53.050 -0.631 0.000 0.804 316 N CB 2.131 40.094 38.487 -0.873 0.000 1.237 316 N HN 1.039 nan 8.380 nan 0.000 0.532 317 G N 3.313 112.196 108.800 0.138 0.000 2.629 317 G HA2 -0.406 3.549 3.960 -0.009 0.000 0.313 317 G HA3 -0.406 3.549 3.960 -0.009 0.000 0.313 317 G C 0.632 175.386 174.900 -0.245 0.000 1.217 317 G CA 0.960 46.082 45.100 0.036 0.000 0.994 317 G HN 0.629 nan 8.290 nan 0.000 0.549 318 D N 1.319 121.461 120.400 -0.431 0.000 2.347 318 D HA 0.038 4.673 4.640 -0.009 0.000 0.215 318 D C 0.562 176.716 176.300 -0.243 0.000 0.976 318 D CA 0.943 54.492 54.000 -0.751 0.000 0.884 318 D CB -0.306 40.020 40.800 -0.788 0.000 0.915 318 D HN 0.437 nan 8.370 nan 0.000 0.526 319 D N 0.523 120.851 120.400 -0.120 0.000 2.348 319 D HA 0.237 4.872 4.640 -0.009 0.000 0.253 319 D C -0.829 175.460 176.300 -0.018 0.000 1.161 319 D CA -0.328 53.649 54.000 -0.039 0.000 0.876 319 D CB 0.993 41.764 40.800 -0.049 0.000 1.160 319 D HN 0.064 nan 8.370 nan 0.000 0.459 320 L N 4.696 125.952 121.223 0.056 0.000 2.409 320 L HA 0.403 4.738 4.340 -0.009 0.000 0.272 320 L C -1.611 175.272 176.870 0.022 0.000 0.980 320 L CA -0.599 54.286 54.840 0.075 0.000 0.826 320 L CB 1.975 44.153 42.059 0.198 0.000 1.268 320 L HN 0.088 nan 8.230 nan 0.000 0.407 321 V N 5.473 125.350 119.914 -0.062 0.000 2.540 321 V HA 0.658 4.773 4.120 -0.009 0.000 0.302 321 V C -0.636 175.284 176.094 -0.291 0.000 1.035 321 V CA -0.646 61.549 62.300 -0.175 0.000 0.873 321 V CB 2.097 33.851 31.823 -0.115 0.000 0.992 321 V HN 0.537 nan 8.190 nan 0.000 0.428 322 V N 6.182 125.714 119.914 -0.638 0.000 2.495 322 V HA 0.576 4.691 4.120 -0.009 0.000 0.298 322 V C -0.400 175.372 176.094 -0.537 0.000 1.031 322 V CA -0.446 61.448 62.300 -0.676 0.000 0.871 322 V CB 1.862 33.028 31.823 -1.096 0.000 0.988 322 V HN 0.686 nan 8.190 nan 0.000 0.432 323 I N 5.000 125.408 120.570 -0.270 0.000 2.465 323 I HA 0.725 4.890 4.170 -0.009 0.000 0.291 323 I C -0.062 175.957 176.117 -0.164 0.000 1.014 323 I CA -0.309 60.897 61.300 -0.158 0.000 1.093 323 I CB 1.772 39.738 38.000 -0.057 0.000 1.267 323 I HN 0.908 nan 8.210 nan 0.000 0.431 324 C N 2.402 121.606 119.300 -0.161 0.000 3.335 324 C HA 0.569 5.024 4.460 -0.009 0.000 0.356 324 C C -0.841 174.056 174.990 -0.155 0.000 1.570 324 C CA -0.872 58.068 59.018 -0.130 0.000 1.271 324 C CB 1.890 29.588 27.740 -0.069 0.000 1.873 324 C HN 0.632 nan 8.230 nan 0.000 0.439 325 E N 1.886 122.021 120.200 -0.108 0.000 2.194 325 E HA 0.311 4.656 4.350 -0.009 0.000 0.284 325 E C 0.029 176.599 176.600 -0.049 0.000 1.035 325 E CA 0.455 56.796 56.400 -0.099 0.000 0.836 325 E CB 1.748 31.403 29.700 -0.074 0.000 1.070 325 E HN 0.716 nan 8.360 nan 0.000 0.401 326 S N 1.983 117.665 115.700 -0.030 0.000 2.560 326 S HA 0.188 4.653 4.470 -0.009 0.000 0.284 326 S C 0.743 175.360 174.600 0.028 0.000 1.327 326 S CA 0.203 58.434 58.200 0.052 0.000 1.055 326 S CB 0.637 63.928 63.200 0.153 0.000 0.868 326 S HN 0.540 nan 8.310 nan 0.000 0.506 327 A N 3.509 126.353 122.820 0.040 0.000 2.348 327 A HA 0.633 4.948 4.320 -0.009 0.000 0.224 327 A C 0.980 178.575 177.584 0.019 0.000 1.227 327 A CA 0.353 52.402 52.037 0.020 0.000 0.885 327 A CB -0.792 18.218 19.000 0.017 0.000 0.933 327 A HN 1.885 nan 8.150 nan 0.000 0.506 328 G N -2.185 106.634 108.800 0.032 0.000 2.525 328 G HA2 0.042 3.997 3.960 -0.009 0.000 0.685 328 G HA3 0.042 3.997 3.960 -0.009 0.000 0.685 328 G C 0.321 175.242 174.900 0.035 0.000 1.285 328 G CA -0.160 44.943 45.100 0.006 0.000 0.849 328 G HN 0.204 nan 8.290 nan 0.000 0.653 329 T N 0.733 115.278 114.554 -0.016 0.000 2.635 329 T HA -0.170 4.175 4.350 -0.009 0.000 0.267 329 T C 2.502 177.232 174.700 0.051 0.000 1.040 329 T CA 2.248 64.355 62.100 0.013 0.000 1.156 329 T CB -0.216 68.610 68.868 -0.070 0.000 0.863 329 T HN 0.530 nan 8.240 nan 0.000 0.430 330 Q N 0.690 120.502 119.800 0.020 0.000 2.084 330 Q HA -0.108 4.227 4.340 -0.009 0.000 0.202 330 Q C 2.522 178.536 176.000 0.023 0.000 0.978 330 Q CA 1.233 57.048 55.803 0.019 0.000 0.844 330 Q CB -0.320 28.422 28.738 0.007 0.000 0.898 330 Q HN 0.732 nan 8.270 nan 0.000 0.426 331 E N 0.546 120.760 120.200 0.024 0.000 2.152 331 E HA -0.143 4.202 4.350 -0.009 0.000 0.192 331 E C 1.207 177.823 176.600 0.027 0.000 0.983 331 E CA 0.791 57.204 56.400 0.021 0.000 0.818 331 E CB -0.244 29.466 29.700 0.016 0.000 0.758 331 E HN 0.275 nan 8.360 nan 0.000 0.467 332 D N 1.892 122.324 120.400 0.053 0.000 2.144 332 D HA -0.073 4.562 4.640 -0.009 0.000 0.199 332 D C 1.954 178.260 176.300 0.011 0.000 0.984 332 D CA 1.768 55.800 54.000 0.053 0.000 0.834 332 D CB -0.230 40.656 40.800 0.142 0.000 0.955 332 D HN 0.299 nan 8.370 nan 0.000 0.465 333 A N 1.162 124.000 122.820 0.029 0.000 1.873 333 A HA 0.022 4.337 4.320 -0.009 0.000 0.215 333 A C 2.343 179.920 177.584 -0.012 0.000 1.186 333 A CA 2.055 54.095 52.037 0.005 0.000 0.616 333 A CB -0.764 18.252 19.000 0.025 0.000 0.823 333 A HN 0.220 nan 8.150 nan 0.000 0.442 334 A N 0.052 122.872 122.820 -0.001 0.000 1.883 334 A HA 0.070 4.384 4.320 -0.009 0.000 0.217 334 A C 2.521 180.101 177.584 -0.006 0.000 1.186 334 A CA 2.454 54.489 52.037 -0.002 0.000 0.624 334 A CB -1.124 17.878 19.000 0.004 0.000 0.822 334 A HN 1.122 nan 8.150 nan 0.000 0.444 335 A N -1.006 121.809 122.820 -0.008 0.000 1.930 335 A HA 0.018 4.333 4.320 -0.009 0.000 0.217 335 A C 2.104 179.674 177.584 -0.025 0.000 1.175 335 A CA 1.691 53.725 52.037 -0.006 0.000 0.627 335 A CB -0.516 18.483 19.000 -0.003 0.000 0.815 335 A HN 0.633 nan 8.150 nan 0.000 0.443 336 L N -0.122 121.043 121.223 -0.097 0.000 2.093 336 L HA -0.058 4.276 4.340 -0.009 0.000 0.208 336 L C 2.372 179.215 176.870 -0.045 0.000 1.085 336 L CA 1.707 56.421 54.840 -0.210 0.000 0.755 336 L CB -0.651 41.189 42.059 -0.366 0.000 0.904 336 L HN 0.335 nan 8.230 nan 0.000 0.435 337 R N -0.681 119.807 120.500 -0.021 0.000 2.096 337 R HA -0.118 4.217 4.340 -0.009 0.000 0.235 337 R C 2.204 178.518 176.300 0.025 0.000 1.127 337 R CA 1.286 57.394 56.100 0.012 0.000 0.968 337 R CB -0.581 29.719 30.300 0.000 0.000 0.861 337 R HN 0.508 nan 8.270 nan 0.000 0.440 338 A N 0.650 123.483 122.820 0.023 0.000 1.930 338 A HA -0.180 4.135 4.320 -0.009 0.000 0.217 338 A C 1.937 179.533 177.584 0.020 0.000 1.175 338 A CA 0.980 53.024 52.037 0.011 0.000 0.627 338 A CB -0.592 18.416 19.000 0.014 0.000 0.815 338 A HN 0.400 nan 8.150 nan 0.000 0.443 339 F N 1.352 121.247 119.950 -0.092 0.000 2.134 339 F HA -0.168 4.354 4.527 -0.009 0.000 0.299 339 F C 2.373 178.104 175.800 -0.115 0.000 1.097 339 F CA 2.303 60.240 58.000 -0.104 0.000 1.264 339 F CB -0.494 38.435 39.000 -0.117 0.000 1.001 339 F HN 0.195 nan 8.300 nan 0.000 0.479 340 T N 0.282 114.862 114.554 0.043 0.000 2.821 340 T HA -0.145 4.200 4.350 -0.009 0.000 0.267 340 T C 1.702 176.363 174.700 -0.064 0.000 1.046 340 T CA 1.442 63.575 62.100 0.055 0.000 1.139 340 T CB -0.245 68.763 68.868 0.234 0.000 0.871 340 T HN 0.262 nan 8.240 nan 0.000 0.454 341 E N 1.319 121.472 120.200 -0.077 0.000 2.150 341 E HA -0.010 4.335 4.350 -0.009 0.000 0.193 341 E C 2.502 178.969 176.600 -0.222 0.000 0.985 341 E CA 1.008 57.340 56.400 -0.112 0.000 0.814 341 E CB -0.451 29.200 29.700 -0.081 0.000 0.752 341 E HN 0.526 nan 8.360 nan 0.000 0.466 342 A N 1.325 123.958 122.820 -0.312 0.000 1.873 342 A HA -0.147 4.168 4.320 -0.009 0.000 0.215 342 A C 2.224 179.403 177.584 -0.674 0.000 1.186 342 A CA 1.340 53.063 52.037 -0.523 0.000 0.616 342 A CB -0.340 18.391 19.000 -0.448 0.000 0.823 342 A HN 0.100 nan 8.150 nan 0.000 0.442 343 M N -0.226 119.061 119.600 -0.521 0.000 2.080 343 M HA -0.136 4.338 4.480 -0.009 0.000 0.260 343 M C 2.248 178.472 176.300 -0.126 0.000 1.068 343 M CA 2.182 57.291 55.300 -0.318 0.000 1.109 343 M CB -2.036 30.255 32.600 -0.514 0.000 1.342 343 M HN 0.460 nan 8.290 nan 0.000 0.405 344 T N 0.177 114.663 114.554 -0.112 0.000 2.665 344 T HA -0.188 4.157 4.350 -0.009 0.000 0.268 344 T C 1.994 176.644 174.700 -0.083 0.000 1.035 344 T CA 1.469 63.537 62.100 -0.053 0.000 1.151 344 T CB -0.266 68.574 68.868 -0.047 0.000 0.862 344 T HN 0.368 nan 8.240 nan 0.000 0.438 345 R N -0.230 120.162 120.500 -0.180 0.000 2.096 345 R HA -0.067 4.268 4.340 -0.009 0.000 0.235 345 R C 1.812 178.063 176.300 -0.081 0.000 1.127 345 R CA 1.147 57.141 56.100 -0.178 0.000 0.968 345 R CB -0.270 29.852 30.300 -0.297 0.000 0.861 345 R HN 0.432 nan 8.270 nan 0.000 0.440 346 Y N 0.139 120.387 120.300 -0.087 0.000 2.553 346 Y HA 0.059 4.604 4.550 -0.009 0.000 0.303 346 Y C 0.890 176.745 175.900 -0.076 0.000 1.194 346 Y CA -0.174 57.867 58.100 -0.098 0.000 1.305 346 Y CB -0.311 38.119 38.460 -0.050 0.000 1.045 346 Y HN -0.035 nan 8.280 nan 0.000 0.514 347 S N -0.151 115.593 115.700 0.074 0.000 3.884 347 S HA -0.107 4.358 4.470 -0.009 0.000 0.374 347 S C -0.059 174.559 174.600 0.030 0.000 0.971 347 S CA 0.458 58.681 58.200 0.040 0.000 1.152 347 S CB -1.418 61.793 63.200 0.018 0.000 0.877 347 S HN 0.700 nan 8.310 nan 0.000 0.491 348 A N 1.662 124.523 122.820 0.068 0.000 3.409 348 A HA 0.608 4.923 4.320 -0.009 0.000 0.282 348 A C -2.565 175.148 177.584 0.215 0.000 1.064 348 A CA -0.849 51.264 52.037 0.127 0.000 0.889 348 A CB 0.888 19.999 19.000 0.185 0.000 1.251 348 A HN 0.403 nan 8.150 nan 0.000 0.538 349 P HA 0.377 nan 4.420 nan 0.000 0.274 349 P C -2.889 174.470 177.300 0.098 0.000 1.237 349 P CA -1.365 61.799 63.100 0.107 0.000 0.793 349 P CB 0.405 32.099 31.700 -0.010 0.000 0.977 350 P HA 0.114 nan 4.420 nan 0.000 0.281 350 P C 0.709 177.932 177.300 -0.127 0.000 1.249 350 P CA -0.037 62.944 63.100 -0.199 0.000 0.810 350 P CB 0.900 32.463 31.700 -0.229 0.000 1.008 351 G N 1.653 110.368 108.800 -0.141 0.000 2.456 351 G HA2 -0.012 3.943 3.960 -0.009 0.000 0.213 351 G HA3 -0.012 3.943 3.960 -0.009 0.000 0.213 351 G C -0.070 174.781 174.900 -0.081 0.000 1.215 351 G CA 0.318 45.370 45.100 -0.080 0.000 0.805 351 G HN 0.548 nan 8.290 nan 0.000 0.537 352 D N 0.866 121.208 120.400 -0.097 0.000 2.350 352 D HA 0.389 5.024 4.640 -0.009 0.000 0.245 352 D C -2.833 173.413 176.300 -0.089 0.000 1.036 352 D CA -1.424 52.534 54.000 -0.071 0.000 0.848 352 D CB 1.896 42.667 40.800 -0.048 0.000 1.307 352 D HN -0.050 nan 8.370 nan 0.000 0.469 353 P HA 0.086 nan 4.420 nan 0.000 0.264 353 P C -2.285 174.999 177.300 -0.026 0.000 1.183 353 P CA -0.622 62.458 63.100 -0.033 0.000 0.763 353 P CB -0.247 31.446 31.700 -0.013 0.000 0.807 354 P HA 0.099 nan 4.420 nan 0.000 0.272 354 P C -0.835 176.457 177.300 -0.014 0.000 1.223 354 P CA 0.021 63.139 63.100 0.029 0.000 0.784 354 P CB 0.653 32.419 31.700 0.111 0.000 0.923 355 Q N 1.684 121.494 119.800 0.017 0.000 2.340 355 Q HA 0.428 4.763 4.340 -0.009 0.000 0.268 355 Q C -2.332 173.676 176.000 0.014 0.000 1.031 355 Q CA -2.186 53.621 55.803 0.007 0.000 0.804 355 Q CB 1.641 30.394 28.738 0.025 0.000 1.286 355 Q HN 0.374 nan 8.270 nan 0.000 0.448 356 P HA 0.255 nan 4.420 nan 0.000 0.275 356 P C -0.606 176.605 177.300 -0.149 0.000 1.227 356 P CA -0.241 62.807 63.100 -0.086 0.000 0.781 356 P CB 1.051 32.694 31.700 -0.094 0.000 0.906 357 E N 1.131 121.166 120.200 -0.276 0.000 2.272 357 E HA 0.366 4.711 4.350 -0.009 0.000 0.269 357 E C -1.064 175.350 176.600 -0.310 0.000 0.877 357 E CA -0.481 55.810 56.400 -0.181 0.000 0.755 357 E CB 1.060 30.741 29.700 -0.031 0.000 1.192 357 E HN 0.320 nan 8.360 nan 0.000 0.422 358 Y N 0.811 121.251 120.300 0.233 0.000 2.612 358 Y HA 0.326 4.871 4.550 -0.009 0.000 0.250 358 Y C -0.120 176.017 175.900 0.395 0.000 1.175 358 Y CA -0.551 57.748 58.100 0.332 0.000 1.205 358 Y CB 1.032 39.597 38.460 0.174 0.000 1.201 358 Y HN 0.296 nan 8.280 nan 0.000 0.532 359 D N 0.040 120.585 120.400 0.242 0.000 2.757 359 D HA 0.126 4.761 4.640 -0.009 0.000 0.249 359 D C 0.389 176.404 176.300 -0.476 0.000 1.168 359 D CA -0.476 53.514 54.000 -0.017 0.000 0.870 359 D CB 1.849 42.660 40.800 0.018 0.000 1.411 359 D HN 0.064 nan 8.370 nan 0.000 0.525 360 L N 3.896 124.490 121.223 -1.048 0.000 2.131 360 L HA -0.012 4.323 4.340 -0.009 0.000 0.210 360 L C 1.555 178.083 176.870 -0.569 0.000 1.092 360 L CA 1.880 55.969 54.840 -1.252 0.000 0.759 360 L CB -0.306 40.853 42.059 -1.500 0.000 0.903 360 L HN 0.555 nan 8.230 nan 0.000 0.435 361 E N -1.041 118.938 120.200 -0.367 0.000 2.418 361 E HA -0.143 4.202 4.350 -0.009 0.000 0.197 361 E C 1.466 177.969 176.600 -0.161 0.000 1.026 361 E CA 0.334 56.604 56.400 -0.216 0.000 0.862 361 E CB -0.036 29.580 29.700 -0.140 0.000 0.799 361 E HN 0.313 nan 8.360 nan 0.000 0.518 362 L N 0.579 121.703 121.223 -0.166 0.000 2.592 362 L HA 0.178 4.513 4.340 -0.009 0.000 0.227 362 L C 0.383 177.197 176.870 -0.092 0.000 1.127 362 L CA 0.462 55.244 54.840 -0.097 0.000 0.884 362 L CB 0.096 42.121 42.059 -0.056 0.000 1.065 362 L HN 0.009 nan 8.230 nan 0.000 0.457 363 I N -0.462 120.025 120.570 -0.139 0.000 2.354 363 I HA 0.241 4.406 4.170 -0.009 0.000 0.292 363 I C 0.351 176.419 176.117 -0.083 0.000 0.989 363 I CA -0.381 60.856 61.300 -0.105 0.000 1.188 363 I CB 1.702 39.613 38.000 -0.148 0.000 1.342 363 I HN 0.041 nan 8.210 nan 0.000 0.457 364 T N 2.390 116.920 114.554 -0.040 0.000 2.797 364 T HA 0.517 4.862 4.350 -0.009 0.000 0.279 364 T C -0.502 174.195 174.700 -0.005 0.000 0.991 364 T CA -0.621 61.468 62.100 -0.018 0.000 0.979 364 T CB 1.624 70.490 68.868 -0.003 0.000 0.943 364 T HN 0.517 nan 8.240 nan 0.000 0.444 365 S N 2.978 118.679 115.700 0.003 0.000 2.659 365 S HA 0.451 4.916 4.470 -0.009 0.000 0.312 365 S C 0.197 174.816 174.600 0.031 0.000 1.114 365 S CA -0.511 57.688 58.200 -0.002 0.000 1.063 365 S CB -0.541 62.641 63.200 -0.031 0.000 0.996 365 S HN 1.301 nan 8.310 nan 0.000 0.478 366 C N 4.041 123.362 119.300 0.036 0.000 4.209 366 C HA -0.154 4.301 4.460 -0.009 0.000 0.305 366 C C 1.426 176.495 174.990 0.132 0.000 1.339 366 C CA 0.617 59.681 59.018 0.075 0.000 2.062 366 C CB -3.340 24.439 27.740 0.065 0.000 1.307 366 C HN 1.416 nan 8.230 nan 0.000 0.706 367 S N -2.374 113.387 115.700 0.102 0.000 2.829 367 S HA -0.263 4.202 4.470 -0.009 0.000 0.267 367 S C 0.483 175.149 174.600 0.110 0.000 1.293 367 S CA 1.819 60.077 58.200 0.096 0.000 1.375 367 S CB -1.232 62.034 63.200 0.110 0.000 1.700 367 S HN 2.155 nan 8.310 nan 0.000 0.668 368 S N 2.559 118.348 115.700 0.149 0.000 2.549 368 S HA 0.702 5.167 4.470 -0.009 0.000 0.297 368 S C -0.633 174.012 174.600 0.075 0.000 1.115 368 S CA -0.396 57.918 58.200 0.190 0.000 1.059 368 S CB 1.613 64.992 63.200 0.298 0.000 1.046 368 S HN 0.548 nan 8.310 nan 0.000 0.506 369 N N 0.803 119.532 118.700 0.049 0.000 2.265 369 N HA 0.371 5.105 4.740 -0.009 0.000 0.300 369 N C -1.177 174.279 175.510 -0.091 0.000 1.148 369 N CA -0.794 52.232 53.050 -0.039 0.000 0.772 369 N CB 1.569 40.019 38.487 -0.061 0.000 1.434 369 N HN 0.446 nan 8.380 nan 0.000 0.481 370 V N 0.730 120.556 119.914 -0.147 0.000 2.572 370 V HA 0.246 4.360 4.120 -0.009 0.000 0.291 370 V C 0.613 176.576 176.094 -0.219 0.000 1.039 370 V CA 0.171 62.359 62.300 -0.185 0.000 1.055 370 V CB 0.613 32.323 31.823 -0.189 0.000 0.969 370 V HN 0.839 nan 8.190 nan 0.000 0.482 371 S N 3.499 118.972 115.700 -0.378 0.000 2.740 371 S HA 0.842 5.307 4.470 -0.009 0.000 0.300 371 S C -1.062 173.364 174.600 -0.290 0.000 1.147 371 S CA -0.528 57.466 58.200 -0.343 0.000 0.871 371 S CB 2.110 65.086 63.200 -0.374 0.000 1.173 371 S HN 0.412 nan 8.310 nan 0.000 0.510 372 V N 1.242 121.094 119.914 -0.104 0.000 2.735 372 V HA 0.948 5.063 4.120 -0.009 0.000 0.310 372 V C 0.139 176.202 176.094 -0.051 0.000 1.061 372 V CA -0.196 62.002 62.300 -0.169 0.000 0.913 372 V CB 1.157 32.775 31.823 -0.342 0.000 1.005 372 V HN 1.110 nan 8.190 nan 0.000 0.428 373 A N 2.887 125.544 122.820 -0.271 0.000 2.524 373 A HA 0.939 5.254 4.320 -0.009 0.000 0.289 373 A C -1.500 175.581 177.584 -0.838 0.000 1.248 373 A CA -0.569 51.151 52.037 -0.528 0.000 0.712 373 A CB 1.612 20.185 19.000 -0.712 0.000 1.312 373 A HN 0.926 nan 8.150 nan 0.000 0.441 374 H N 0.033 118.775 119.070 -0.546 0.000 2.622 374 H HA 0.513 5.064 4.556 -0.009 0.000 0.363 374 H C -0.769 174.245 175.328 -0.523 0.000 1.151 374 H CA -0.308 55.435 56.048 -0.507 0.000 1.184 374 H CB 1.383 30.827 29.762 -0.530 0.000 1.643 374 H HN 0.800 nan 8.280 nan 0.000 0.531 375 D N 0.714 121.028 120.400 -0.143 0.000 2.506 375 D HA 0.262 4.896 4.640 -0.009 0.000 0.272 375 D C 1.304 177.696 176.300 0.154 0.000 1.214 375 D CA -0.332 53.653 54.000 -0.025 0.000 1.067 375 D CB 0.315 41.102 40.800 -0.022 0.000 1.117 375 D HN 0.518 nan 8.370 nan 0.000 0.578 376 A N -0.006 122.903 122.820 0.148 0.000 1.917 376 A HA -0.186 4.129 4.320 -0.009 0.000 0.219 376 A C 2.006 179.664 177.584 0.123 0.000 1.182 376 A CA 2.783 54.905 52.037 0.141 0.000 0.633 376 A CB -1.335 17.704 19.000 0.065 0.000 0.819 376 A HN 0.689 nan 8.150 nan 0.000 0.448 377 S N -1.730 114.021 115.700 0.085 0.000 2.607 377 S HA 0.355 4.819 4.470 -0.009 0.000 0.224 377 S C 1.416 176.057 174.600 0.069 0.000 0.969 377 S CA 1.061 59.297 58.200 0.060 0.000 0.927 377 S CB -0.508 62.716 63.200 0.039 0.000 0.772 377 S HN 2.010 nan 8.310 nan 0.000 0.533 378 G N 1.166 110.034 108.800 0.113 0.000 2.179 378 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.260 378 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.260 378 G C 0.008 174.969 174.900 0.103 0.000 0.977 378 G CA 0.333 45.479 45.100 0.077 0.000 0.641 378 G HN 0.855 nan 8.290 nan 0.000 0.533 379 K N 1.164 121.609 120.400 0.075 0.000 2.368 379 K HA 0.457 4.772 4.320 -0.009 0.000 0.282 379 K C 0.935 177.535 176.600 -0.001 0.000 1.035 379 K CA -0.608 55.711 56.287 0.053 0.000 0.973 379 K CB 0.279 32.790 32.500 0.018 0.000 0.957 379 K HN 0.326 nan 8.250 nan 0.000 0.474 380 R N 2.239 122.713 120.500 -0.044 0.000 2.537 380 R HA 0.066 4.401 4.340 -0.009 0.000 0.281 380 R C -0.770 175.341 176.300 -0.314 0.000 0.988 380 R CA -0.026 55.874 56.100 -0.334 0.000 1.077 380 R CB 0.461 30.569 30.300 -0.320 0.000 0.932 380 R HN 0.317 nan 8.270 nan 0.000 0.409 381 V N 4.957 124.622 119.914 -0.415 0.000 2.577 381 V HA 0.244 4.359 4.120 -0.009 0.000 0.303 381 V C -0.925 175.021 176.094 -0.246 0.000 1.042 381 V CA -0.899 61.257 62.300 -0.239 0.000 0.872 381 V CB 1.349 33.072 31.823 -0.165 0.000 0.998 381 V HN 0.567 nan 8.190 nan 0.000 0.423 382 Y N 5.103 125.399 120.300 -0.006 0.000 2.301 382 Y HA 0.676 5.221 4.550 -0.008 0.000 0.325 382 Y C 0.031 175.996 175.900 0.107 0.000 1.203 382 Y CA -0.149 57.955 58.100 0.006 0.000 1.255 382 Y CB 1.248 39.671 38.460 -0.063 0.000 1.232 382 Y HN 0.736 nan 8.280 nan 0.000 0.501 383 Y N -0.867 119.491 120.300 0.097 0.000 2.656 383 Y HA 0.706 5.252 4.550 -0.007 0.000 0.334 383 Y C -2.251 173.700 175.900 0.086 0.000 1.179 383 Y CA -2.087 56.050 58.100 0.061 0.000 1.050 383 Y CB 0.710 39.177 38.460 0.012 0.000 1.308 383 Y HN 0.410 nan 8.280 nan 0.000 0.456 384 L N 2.414 123.684 121.223 0.078 0.000 2.307 384 L HA 0.738 5.073 4.340 -0.009 0.000 0.282 384 L C 0.211 177.270 176.870 0.315 0.000 1.051 384 L CA -0.410 54.472 54.840 0.070 0.000 0.804 384 L CB 1.816 43.929 42.059 0.090 0.000 1.197 384 L HN 0.984 nan 8.230 nan 0.000 0.431 385 T N 2.501 117.223 114.554 0.279 0.000 2.716 385 T HA 0.835 5.180 4.350 -0.009 0.000 0.286 385 T C -1.367 173.508 174.700 0.291 0.000 1.052 385 T CA -0.666 61.700 62.100 0.444 0.000 1.024 385 T CB 1.688 70.762 68.868 0.343 0.000 1.349 385 T HN 0.793 nan 8.240 nan 0.000 0.525 386 R N 0.533 121.117 120.500 0.140 0.000 2.728 386 R HA 0.448 4.782 4.340 -0.009 0.000 0.274 386 R C -1.689 174.444 176.300 -0.278 0.000 1.032 386 R CA -0.986 55.060 56.100 -0.089 0.000 0.866 386 R CB 0.305 30.472 30.300 -0.222 0.000 1.263 386 R HN 0.505 nan 8.270 nan 0.000 0.475 387 D N 2.446 122.686 120.400 -0.267 0.000 2.472 387 D HA 0.039 4.674 4.640 -0.009 0.000 0.248 387 D C -1.368 174.570 176.300 -0.604 0.000 1.174 387 D CA -1.317 52.474 54.000 -0.347 0.000 0.883 387 D CB 1.189 41.867 40.800 -0.204 0.000 1.149 387 D HN 0.386 nan 8.370 nan 0.000 0.488 388 P HA 0.023 nan 4.420 nan 0.000 0.253 388 P C 1.057 178.018 177.300 -0.566 0.000 1.260 388 P CA 0.051 62.460 63.100 -1.152 0.000 0.800 388 P CB 0.314 31.154 31.700 -1.433 0.000 1.162 389 T N -0.243 114.096 114.554 -0.359 0.000 2.652 389 T HA -0.116 4.228 4.350 -0.009 0.000 0.267 389 T C 1.736 176.349 174.700 -0.146 0.000 1.039 389 T CA 2.286 64.271 62.100 -0.192 0.000 1.153 389 T CB -0.895 67.904 68.868 -0.115 0.000 0.863 389 T HN 0.210 nan 8.240 nan 0.000 0.428 390 T N 2.017 116.483 114.554 -0.147 0.000 2.770 390 T HA -0.018 4.327 4.350 -0.009 0.000 0.263 390 T C -0.604 174.024 174.700 -0.121 0.000 1.039 390 T CA 0.919 62.953 62.100 -0.110 0.000 1.142 390 T CB -1.182 67.652 68.868 -0.057 0.000 0.868 390 T HN 0.313 nan 8.240 nan 0.000 0.435 391 P HA -0.052 nan 4.420 nan 0.000 0.216 391 P C 1.541 178.849 177.300 0.014 0.000 1.157 391 P CA 1.036 64.105 63.100 -0.051 0.000 0.880 391 P CB -0.223 31.396 31.700 -0.135 0.000 0.791 392 L N -1.351 119.831 121.223 -0.067 0.000 2.056 392 L HA -0.153 4.181 4.340 -0.009 0.000 0.207 392 L C 2.522 179.405 176.870 0.022 0.000 1.078 392 L CA 1.572 56.400 54.840 -0.019 0.000 0.749 392 L CB -1.233 40.776 42.059 -0.083 0.000 0.901 392 L HN -0.047 nan 8.230 nan 0.000 0.433 393 A N 0.323 123.142 122.820 -0.001 0.000 1.883 393 A HA -0.223 4.092 4.320 -0.009 0.000 0.217 393 A C 2.384 180.016 177.584 0.081 0.000 1.186 393 A CA 1.625 53.682 52.037 0.032 0.000 0.624 393 A CB -0.485 18.500 19.000 -0.024 0.000 0.822 393 A HN 0.330 nan 8.150 nan 0.000 0.444 394 R N -0.622 119.897 120.500 0.032 0.000 2.081 394 R HA -0.050 4.285 4.340 -0.009 0.000 0.235 394 R C 2.499 178.959 176.300 0.266 0.000 1.131 394 R CA 1.173 57.322 56.100 0.081 0.000 0.960 394 R CB -0.492 29.801 30.300 -0.011 0.000 0.856 394 R HN 0.509 nan 8.270 nan 0.000 0.436 395 A N 1.396 124.390 122.820 0.290 0.000 1.933 395 A HA -0.132 4.183 4.320 -0.009 0.000 0.218 395 A C 2.384 180.178 177.584 0.350 0.000 1.175 395 A CA 1.710 54.019 52.037 0.454 0.000 0.628 395 A CB -0.630 18.651 19.000 0.469 0.000 0.814 395 A HN 0.404 nan 8.150 nan 0.000 0.444 396 A N -1.167 121.773 122.820 0.200 0.000 1.877 396 A HA -0.200 4.115 4.320 -0.009 0.000 0.216 396 A C 2.120 179.841 177.584 0.229 0.000 1.186 396 A CA 1.404 53.529 52.037 0.147 0.000 0.620 396 A CB -1.001 18.070 19.000 0.118 0.000 0.822 396 A HN 0.826 nan 8.150 nan 0.000 0.443 397 W N 0.963 122.316 121.300 0.089 0.000 2.317 397 W HA -0.216 4.439 4.660 -0.009 0.000 0.318 397 W C 1.818 178.413 176.519 0.126 0.000 1.227 397 W CA 2.244 59.639 57.345 0.085 0.000 1.269 397 W CB -0.318 29.167 29.460 0.043 0.000 1.155 397 W HN 0.567 nan 8.180 nan 0.000 0.484 398 E N -0.924 119.540 120.200 0.440 0.000 2.274 398 E HA -0.139 4.206 4.350 -0.009 0.000 0.194 398 E C 2.006 178.803 176.600 0.329 0.000 0.996 398 E CA 1.676 58.312 56.400 0.393 0.000 0.840 398 E CB -0.274 29.731 29.700 0.508 0.000 0.772 398 E HN 0.122 nan 8.360 nan 0.000 0.491 399 T N 0.687 115.431 114.554 0.317 0.000 2.777 399 T HA -0.127 4.218 4.350 -0.009 0.000 0.266 399 T C 2.006 176.763 174.700 0.096 0.000 1.040 399 T CA 1.260 63.493 62.100 0.222 0.000 1.141 399 T CB -0.123 68.870 68.868 0.207 0.000 0.868 399 T HN 0.244 nan 8.240 nan 0.000 0.444 400 A N 1.296 124.125 122.820 0.015 0.000 1.970 400 A HA 0.142 4.457 4.320 -0.009 0.000 0.216 400 A C 1.232 178.741 177.584 -0.125 0.000 1.170 400 A CA 0.555 52.539 52.037 -0.088 0.000 0.645 400 A CB 0.052 18.942 19.000 -0.184 0.000 0.816 400 A HN 0.369 nan 8.150 nan 0.000 0.447 401 R N -0.500 119.910 120.500 -0.150 0.000 2.513 401 R HA 0.313 4.648 4.340 -0.009 0.000 0.301 401 R C -1.144 175.194 176.300 0.063 0.000 0.968 401 R CA -0.730 55.302 56.100 -0.113 0.000 0.872 401 R CB 1.163 31.264 30.300 -0.332 0.000 1.177 401 R HN 0.509 nan 8.270 nan 0.000 0.444 402 H N 2.169 121.258 119.070 0.031 0.000 3.184 402 H HA -0.003 4.547 4.556 -0.009 0.000 0.274 402 H C -0.306 175.077 175.328 0.092 0.000 0.962 402 H CA 0.607 56.699 56.048 0.073 0.000 1.441 402 H CB 0.468 30.255 29.762 0.042 0.000 1.518 402 H HN 0.595 nan 8.280 nan 0.000 0.539 403 T N 3.336 117.737 114.554 -0.255 0.000 2.888 403 T HA 0.286 4.631 4.350 -0.009 0.000 0.284 403 T C -1.724 172.758 174.700 -0.363 0.000 1.017 403 T CA -1.825 60.180 62.100 -0.158 0.000 1.022 403 T CB 1.924 70.833 68.868 0.069 0.000 1.013 403 T HN 0.482 nan 8.240 nan 0.000 0.465 404 P HA 0.154 nan 4.420 nan 0.000 0.222 404 P C 0.147 177.405 177.300 -0.071 0.000 1.153 404 P CA 0.437 63.456 63.100 -0.136 0.000 0.798 404 P CB 0.268 31.926 31.700 -0.071 0.000 0.796 405 I N 1.129 121.657 120.570 -0.070 0.000 2.433 405 I HA 0.227 4.391 4.170 -0.009 0.000 0.292 405 I C -0.022 176.031 176.117 -0.106 0.000 1.001 405 I CA -0.911 60.343 61.300 -0.076 0.000 1.119 405 I CB 1.425 39.391 38.000 -0.056 0.000 1.289 405 I HN -0.132 nan 8.210 nan 0.000 0.438 406 N N 4.551 123.131 118.700 -0.200 0.000 2.527 406 N HA 0.084 4.819 4.740 -0.009 0.000 0.236 406 N C 1.171 176.458 175.510 -0.372 0.000 0.999 406 N CA -0.055 52.792 53.050 -0.338 0.000 0.935 406 N CB 1.625 39.680 38.487 -0.719 0.000 1.132 406 N HN 0.610 nan 8.380 nan 0.000 0.511 407 S N 2.279 117.891 115.700 -0.147 0.000 2.399 407 S HA -0.113 4.352 4.470 -0.009 0.000 0.231 407 S C 1.822 176.402 174.600 -0.034 0.000 1.022 407 S CA 0.221 58.384 58.200 -0.061 0.000 0.983 407 S CB -0.409 62.801 63.200 0.017 0.000 0.803 407 S HN 0.804 nan 8.310 nan 0.000 0.480 408 W N 1.401 122.676 121.300 -0.042 0.000 2.342 408 W HA -0.041 4.614 4.660 -0.009 0.000 0.297 408 W C 1.705 178.176 176.519 -0.080 0.000 1.213 408 W CA 0.525 57.834 57.345 -0.061 0.000 1.251 408 W CB -1.019 28.259 29.460 -0.303 0.000 1.136 408 W HN 0.362 nan 8.180 nan 0.000 0.526 409 L N 2.867 123.502 121.223 -0.979 0.000 2.072 409 L HA 0.183 4.518 4.340 -0.009 0.000 0.205 409 L C 2.673 179.365 176.870 -0.296 0.000 1.079 409 L CA 2.766 57.075 54.840 -0.885 0.000 0.752 409 L CB -1.420 39.831 42.059 -1.347 0.000 0.906 409 L HN 0.045 nan 8.230 nan 0.000 0.436 410 G N -0.546 108.110 108.800 -0.239 0.000 2.442 410 G HA2 -0.307 3.647 3.960 -0.009 0.000 0.219 410 G HA3 -0.307 3.647 3.960 -0.009 0.000 0.219 410 G C 1.476 176.420 174.900 0.074 0.000 1.141 410 G CA 0.805 45.862 45.100 -0.073 0.000 0.763 410 G HN 0.448 nan 8.290 nan 0.000 0.554 411 N N 0.401 119.196 118.700 0.157 0.000 2.244 411 N HA 0.016 4.751 4.740 -0.009 0.000 0.183 411 N C 2.219 177.890 175.510 0.269 0.000 1.016 411 N CA 0.502 53.764 53.050 0.353 0.000 0.866 411 N CB -0.084 38.669 38.487 0.443 0.000 0.980 411 N HN 0.339 nan 8.380 nan 0.000 0.430 412 I N 0.740 121.427 120.570 0.195 0.000 2.252 412 I HA -0.196 3.968 4.170 -0.009 0.000 0.245 412 I C 1.945 178.132 176.117 0.117 0.000 1.102 412 I CA 0.778 62.173 61.300 0.158 0.000 1.385 412 I CB -0.048 38.108 38.000 0.259 0.000 1.064 412 I HN 0.028 nan 8.210 nan 0.000 0.414 413 I N -0.139 120.507 120.570 0.126 0.000 2.202 413 I HA -0.285 3.880 4.170 -0.009 0.000 0.242 413 I C 2.410 178.659 176.117 0.220 0.000 1.091 413 I CA 1.245 62.643 61.300 0.164 0.000 1.368 413 I CB -0.192 37.887 38.000 0.132 0.000 1.058 413 I HN 0.187 nan 8.210 nan 0.000 0.410 414 M N -0.948 118.726 119.600 0.124 0.000 2.334 414 M HA -0.065 4.409 4.480 -0.009 0.000 0.266 414 M C 1.003 177.196 176.300 -0.178 0.000 1.082 414 M CA 1.578 56.870 55.300 -0.013 0.000 1.141 414 M CB -0.547 31.957 32.600 -0.161 0.000 1.380 414 M HN 0.197 nan 8.290 nan 0.000 0.440 415 Y N -0.440 119.877 120.300 0.027 0.000 2.720 415 Y HA 0.462 5.006 4.550 -0.009 0.000 0.268 415 Y C 1.859 177.501 175.900 -0.430 0.000 1.142 415 Y CA -0.253 57.742 58.100 -0.176 0.000 1.193 415 Y CB -0.765 37.546 38.460 -0.248 0.000 1.176 415 Y HN 0.158 nan 8.280 nan 0.000 0.542 416 A N 1.186 123.803 122.820 -0.339 0.000 1.940 416 A HA -0.207 4.108 4.320 -0.009 0.000 0.221 416 A C -0.359 176.930 177.584 -0.492 0.000 1.190 416 A CA 1.900 53.692 52.037 -0.408 0.000 0.647 416 A CB -1.488 17.259 19.000 -0.422 0.000 0.821 416 A HN 0.285 nan 8.150 nan 0.000 0.457 417 P HA 0.019 nan 4.420 nan 0.000 0.233 417 P C 0.650 177.664 177.300 -0.477 0.000 1.167 417 P CA 1.242 64.043 63.100 -0.499 0.000 0.770 417 P CB -0.573 30.846 31.700 -0.468 0.000 0.837 418 T N -2.527 111.746 114.554 -0.468 0.000 2.898 418 T HA 0.106 4.451 4.350 -0.009 0.000 0.301 418 T C 1.148 175.421 174.700 -0.711 0.000 1.049 418 T CA -0.661 61.109 62.100 -0.550 0.000 1.095 418 T CB 0.565 68.909 68.868 -0.874 0.000 0.976 418 T HN -0.193 nan 8.240 nan 0.000 0.539 419 L N 2.581 123.289 121.223 -0.859 0.000 1.990 419 L HA -0.027 4.308 4.340 -0.009 0.000 0.213 419 L C 2.428 178.970 176.870 -0.548 0.000 1.072 419 L CA 1.885 56.201 54.840 -0.872 0.000 0.755 419 L CB -1.098 40.367 42.059 -0.990 0.000 0.889 419 L HN 0.943 nan 8.230 nan 0.000 0.432 420 W N -0.678 120.394 121.300 -0.380 0.000 2.381 420 W HA -0.013 4.642 4.660 -0.008 0.000 0.301 420 W C 2.030 178.396 176.519 -0.255 0.000 1.205 420 W CA 0.912 58.071 57.345 -0.310 0.000 1.285 420 W CB -1.478 27.837 29.460 -0.242 0.000 1.133 420 W HN 0.326 nan 8.180 nan 0.000 0.521 421 A N 1.822 124.192 122.820 -0.751 0.000 1.933 421 A HA -0.143 4.172 4.320 -0.009 0.000 0.218 421 A C 2.251 179.682 177.584 -0.255 0.000 1.175 421 A CA 1.855 53.605 52.037 -0.479 0.000 0.628 421 A CB -0.758 17.825 19.000 -0.695 0.000 0.814 421 A HN 0.337 nan 8.150 nan 0.000 0.444 422 R N -1.135 119.134 120.500 -0.386 0.000 2.062 422 R HA 0.094 4.429 4.340 -0.009 0.000 0.226 422 R C 2.209 178.332 176.300 -0.295 0.000 1.125 422 R CA 1.610 57.507 56.100 -0.337 0.000 0.966 422 R CB -0.294 29.674 30.300 -0.554 0.000 0.861 422 R HN 0.512 nan 8.270 nan 0.000 0.433 423 M N -0.382 118.887 119.600 -0.551 0.000 2.334 423 M HA 0.041 4.516 4.480 -0.009 0.000 0.266 423 M C 1.848 178.038 176.300 -0.184 0.000 1.082 423 M CA 1.313 56.329 55.300 -0.473 0.000 1.141 423 M CB 0.185 32.410 32.600 -0.625 0.000 1.380 423 M HN 0.101 nan 8.290 nan 0.000 0.440 424 I N -0.861 119.444 120.570 -0.443 0.000 2.962 424 I HA -0.097 4.067 4.170 -0.009 0.000 0.246 424 I C 1.958 177.839 176.117 -0.394 0.000 1.091 424 I CA 0.207 60.938 61.300 -0.948 0.000 1.469 424 I CB -0.195 37.229 38.000 -0.960 0.000 1.324 424 I HN 0.090 nan 8.210 nan 0.000 0.461 425 L N 0.417 121.605 121.223 -0.057 0.000 2.027 425 L HA -0.109 4.226 4.340 -0.009 0.000 0.206 425 L C 2.490 179.624 176.870 0.439 0.000 1.074 425 L CA 2.058 57.056 54.840 0.263 0.000 0.745 425 L CB -0.792 41.484 42.059 0.361 0.000 0.898 425 L HN 0.218 nan 8.230 nan 0.000 0.433 426 M N -1.749 118.086 119.600 0.392 0.000 2.132 426 M HA -0.176 4.298 4.480 -0.009 0.000 0.263 426 M C 2.086 178.863 176.300 0.796 0.000 1.065 426 M CA 1.849 57.502 55.300 0.589 0.000 1.122 426 M CB -0.684 32.091 32.600 0.292 0.000 1.365 426 M HN 0.213 nan 8.290 nan 0.000 0.411 427 T N -1.162 113.831 114.554 0.732 0.000 2.674 427 T HA -0.228 4.117 4.350 -0.009 0.000 0.265 427 T C 1.680 176.681 174.700 0.502 0.000 1.039 427 T CA 1.957 64.479 62.100 0.703 0.000 1.150 427 T CB -0.568 68.761 68.868 0.769 0.000 0.864 427 T HN 0.468 nan 8.240 nan 0.000 0.427 428 H N 0.342 119.598 119.070 0.310 0.000 2.321 428 H HA -0.029 4.522 4.556 -0.009 0.000 0.300 428 H C 1.774 176.987 175.328 -0.191 0.000 1.087 428 H CA 1.652 57.747 56.048 0.078 0.000 1.319 428 H CB -0.437 29.222 29.762 -0.170 0.000 1.379 428 H HN 0.351 nan 8.280 nan 0.000 0.501 429 F N -1.206 118.715 119.950 -0.047 0.000 2.219 429 F HA 0.028 4.550 4.527 -0.009 0.000 0.294 429 F C 2.032 177.725 175.800 -0.177 0.000 1.086 429 F CA 0.512 58.289 58.000 -0.372 0.000 1.330 429 F CB -0.630 37.838 39.000 -0.886 0.000 1.047 429 F HN 0.123 nan 8.300 nan 0.000 0.495 430 F N -0.053 120.038 119.950 0.234 0.000 2.171 430 F HA -0.240 4.283 4.527 -0.007 0.000 0.300 430 F C 2.803 178.657 175.800 0.091 0.000 1.090 430 F CA 1.628 59.764 58.000 0.226 0.000 1.293 430 F CB -0.889 38.343 39.000 0.387 0.000 1.013 430 F HN -0.023 nan 8.300 nan 0.000 0.486 431 S N 0.490 116.300 115.700 0.183 0.000 2.356 431 S HA -0.193 4.272 4.470 -0.009 0.000 0.223 431 S C 2.121 176.702 174.600 -0.032 0.000 1.032 431 S CA 1.532 59.759 58.200 0.045 0.000 1.005 431 S CB -0.552 62.655 63.200 0.012 0.000 0.867 431 S HN 0.358 nan 8.310 nan 0.000 0.449 432 I N 0.784 121.274 120.570 -0.133 0.000 2.142 432 I HA -0.146 4.019 4.170 -0.009 0.000 0.240 432 I C 2.251 178.338 176.117 -0.049 0.000 1.078 432 I CA 0.913 62.125 61.300 -0.147 0.000 1.343 432 I CB -0.388 37.438 38.000 -0.289 0.000 1.046 432 I HN 0.312 nan 8.210 nan 0.000 0.405 433 L N -0.059 121.147 121.223 -0.028 0.000 2.079 433 L HA -0.212 4.123 4.340 -0.009 0.000 0.210 433 L C 2.299 179.188 176.870 0.032 0.000 1.081 433 L CA 1.622 56.465 54.840 0.004 0.000 0.752 433 L CB -1.084 40.948 42.059 -0.044 0.000 0.896 433 L HN 0.231 nan 8.230 nan 0.000 0.433 434 L N -0.669 120.586 121.223 0.054 0.000 2.056 434 L HA -0.058 4.277 4.340 -0.009 0.000 0.207 434 L C 2.445 179.337 176.870 0.037 0.000 1.078 434 L CA 1.822 56.705 54.840 0.073 0.000 0.749 434 L CB -0.691 41.432 42.059 0.106 0.000 0.901 434 L HN 0.173 nan 8.230 nan 0.000 0.433 435 A N -1.322 121.508 122.820 0.016 0.000 1.968 435 A HA -0.175 4.140 4.320 -0.009 0.000 0.217 435 A C 2.093 179.681 177.584 0.006 0.000 1.169 435 A CA 1.462 53.500 52.037 0.002 0.000 0.638 435 A CB -0.411 18.579 19.000 -0.017 0.000 0.812 435 A HN 0.645 nan 8.150 nan 0.000 0.446 436 Q N -0.837 118.969 119.800 0.010 0.000 2.360 436 Q HA 0.102 4.436 4.340 -0.009 0.000 0.202 436 Q C -0.801 175.216 176.000 0.028 0.000 0.915 436 Q CA 0.143 55.957 55.803 0.018 0.000 0.943 436 Q CB 0.175 28.927 28.738 0.022 0.000 1.064 436 Q HN 0.701 nan 8.270 nan 0.000 0.511 437 E N 0.692 120.911 120.200 0.032 0.000 2.252 437 E HA -0.233 4.112 4.350 -0.009 0.000 0.218 437 E C -0.165 176.462 176.600 0.045 0.000 1.253 437 E CA 0.085 56.509 56.400 0.040 0.000 0.705 437 E CB -0.729 28.991 29.700 0.033 0.000 1.172 437 E HN 0.357 nan 8.360 nan 0.000 0.369 438 Q N -0.627 119.203 119.800 0.050 0.000 2.139 438 Q HA 0.177 4.512 4.340 -0.009 0.000 0.219 438 Q C 1.660 177.695 176.000 0.058 0.000 0.805 438 Q CA -0.095 55.742 55.803 0.057 0.000 1.024 438 Q CB 0.543 29.321 28.738 0.066 0.000 1.163 438 Q HN 0.454 nan 8.270 nan 0.000 0.485 439 L N 0.649 121.907 121.223 0.059 0.000 2.079 439 L HA -0.194 4.140 4.340 -0.009 0.000 0.210 439 L C 1.836 178.750 176.870 0.074 0.000 1.081 439 L CA 1.514 56.393 54.840 0.064 0.000 0.752 439 L CB -0.145 41.985 42.059 0.118 0.000 0.896 439 L HN 0.216 nan 8.230 nan 0.000 0.433 440 E N -0.376 119.867 120.200 0.072 0.000 2.478 440 E HA -0.041 4.303 4.350 -0.009 0.000 0.194 440 E C 0.680 177.319 176.600 0.065 0.000 1.045 440 E CA -0.032 56.409 56.400 0.069 0.000 0.868 440 E CB 0.136 29.873 29.700 0.061 0.000 0.885 440 E HN 0.276 nan 8.360 nan 0.000 0.505 441 K N 2.051 122.491 120.400 0.067 0.000 2.349 441 K HA 0.282 4.596 4.320 -0.009 0.000 0.288 441 K C -0.449 176.194 176.600 0.072 0.000 1.058 441 K CA -0.201 56.129 56.287 0.070 0.000 0.953 441 K CB 0.806 33.352 32.500 0.077 0.000 0.997 441 K HN -0.070 nan 8.250 nan 0.000 0.477 442 A N 5.112 127.973 122.820 0.069 0.000 2.425 442 A HA 0.384 4.699 4.320 -0.009 0.000 0.249 442 A C -0.473 177.147 177.584 0.061 0.000 1.084 442 A CA -0.255 51.820 52.037 0.063 0.000 0.781 442 A CB 0.248 19.288 19.000 0.068 0.000 1.019 442 A HN 0.755 nan 8.150 nan 0.000 0.490 443 L N 1.463 122.702 121.223 0.027 0.000 2.388 443 L HA 0.384 4.719 4.340 -0.009 0.000 0.264 443 L C -1.004 175.842 176.870 -0.040 0.000 0.998 443 L CA -1.048 53.787 54.840 -0.007 0.000 0.817 443 L CB 2.206 44.222 42.059 -0.073 0.000 1.338 443 L HN 0.574 nan 8.230 nan 0.000 0.414 444 D N 1.285 121.667 120.400 -0.030 0.000 2.264 444 D HA 0.457 5.092 4.640 -0.009 0.000 0.250 444 D C -0.333 175.887 176.300 -0.133 0.000 1.113 444 D CA -0.034 53.946 54.000 -0.033 0.000 0.871 444 D CB 1.433 42.255 40.800 0.037 0.000 1.167 444 D HN 0.605 nan 8.370 nan 0.000 0.447 445 C N 0.641 119.866 119.300 -0.125 0.000 3.336 445 C HA 0.732 5.186 4.460 -0.009 0.000 0.352 445 C C -0.882 174.061 174.990 -0.078 0.000 1.567 445 C CA -0.792 58.132 59.018 -0.157 0.000 1.328 445 C CB 1.119 28.716 27.740 -0.237 0.000 1.922 445 C HN 0.519 nan 8.230 nan 0.000 0.439 446 Q N 0.065 119.826 119.800 -0.065 0.000 2.377 446 Q HA 0.803 5.138 4.340 -0.009 0.000 0.271 446 Q C -1.442 174.544 176.000 -0.023 0.000 1.077 446 Q CA -0.413 55.383 55.803 -0.010 0.000 0.820 446 Q CB 2.479 31.216 28.738 -0.002 0.000 1.347 446 Q HN 0.688 nan 8.270 nan 0.000 0.444 447 I N 2.244 122.821 120.570 0.012 0.000 2.478 447 I HA 0.207 4.371 4.170 -0.009 0.000 0.287 447 I C -1.102 175.068 176.117 0.089 0.000 1.042 447 I CA -0.821 60.409 61.300 -0.117 0.000 1.067 447 I CB 1.263 38.911 38.000 -0.587 0.000 1.233 447 I HN 0.660 nan 8.210 nan 0.000 0.431 448 Y N 5.277 125.644 120.300 0.110 0.000 3.225 448 Y HA -0.260 4.285 4.550 -0.008 0.000 0.211 448 Y C 1.481 177.392 175.900 0.018 0.000 1.223 448 Y CA 1.161 59.336 58.100 0.124 0.000 1.284 448 Y CB -1.933 36.621 38.460 0.157 0.000 1.367 448 Y HN 0.997 nan 8.280 nan 0.000 0.566 449 G N -2.272 106.637 108.800 0.180 0.000 2.253 449 G HA2 -0.034 3.921 3.960 -0.009 0.000 0.251 449 G HA3 -0.034 3.921 3.960 -0.009 0.000 0.251 449 G C 0.459 175.387 174.900 0.048 0.000 0.998 449 G CA 0.150 45.304 45.100 0.091 0.000 0.621 449 G HN 1.540 nan 8.290 nan 0.000 0.524 450 A N -0.542 122.309 122.820 0.050 0.000 2.304 450 A HA 0.658 4.973 4.320 -0.009 0.000 0.301 450 A C 0.630 178.036 177.584 -0.297 0.000 1.132 450 A CA 0.417 52.343 52.037 -0.185 0.000 0.819 450 A CB 1.033 19.852 19.000 -0.302 0.000 1.094 450 A HN 1.559 nan 8.150 nan 0.000 0.492 451 C N 2.333 121.360 119.300 -0.456 0.000 2.369 451 C HA 0.771 5.226 4.460 -0.009 0.000 0.358 451 C C -0.982 173.550 174.990 -0.763 0.000 1.274 451 C CA -0.455 58.348 59.018 -0.358 0.000 1.935 451 C CB -1.354 26.330 27.740 -0.093 0.000 2.431 451 C HN 0.646 nan 8.230 nan 0.000 0.545 452 Y N 2.650 122.742 120.300 -0.348 0.000 2.536 452 Y HA 0.480 5.025 4.550 -0.008 0.000 0.347 452 Y C 0.422 176.182 175.900 -0.234 0.000 1.000 452 Y CA -0.476 57.380 58.100 -0.408 0.000 1.051 452 Y CB 1.806 39.964 38.460 -0.502 0.000 1.259 452 Y HN 0.566 nan 8.280 nan 0.000 0.468 453 S N 3.498 119.173 115.700 -0.040 0.000 2.429 453 S HA 0.664 5.129 4.470 -0.009 0.000 0.302 453 S C -1.072 173.562 174.600 0.058 0.000 1.115 453 S CA -0.482 57.741 58.200 0.038 0.000 1.095 453 S CB -0.228 63.024 63.200 0.086 0.000 0.987 453 S HN 0.410 nan 8.310 nan 0.000 0.474 454 I N 3.949 124.541 120.570 0.037 0.000 2.498 454 I HA 0.361 4.526 4.170 -0.009 0.000 0.290 454 I C 0.024 176.170 176.117 0.047 0.000 1.032 454 I CA -0.647 60.686 61.300 0.055 0.000 1.073 454 I CB 1.982 39.999 38.000 0.029 0.000 1.251 454 I HN 0.612 nan 8.210 nan 0.000 0.426 455 E N 7.087 127.330 120.200 0.072 0.000 2.152 455 E HA 0.188 4.533 4.350 -0.009 0.000 0.285 455 E C -1.652 175.004 176.600 0.093 0.000 1.043 455 E CA -1.469 54.975 56.400 0.074 0.000 0.839 455 E CB 1.329 31.075 29.700 0.077 0.000 1.069 455 E HN 0.292 nan 8.360 nan 0.000 0.399 456 P HA -0.181 nan 4.420 nan 0.000 0.217 456 P C 1.138 178.590 177.300 0.253 0.000 1.148 456 P CA 1.094 64.259 63.100 0.108 0.000 0.828 456 P CB 0.210 31.878 31.700 -0.053 0.000 0.783 457 L N -0.776 120.572 121.223 0.208 0.000 2.362 457 L HA -0.107 4.228 4.340 -0.009 0.000 0.219 457 L C 1.149 178.115 176.870 0.160 0.000 1.134 457 L CA 1.153 56.130 54.840 0.229 0.000 0.807 457 L CB -0.645 41.511 42.059 0.161 0.000 0.927 457 L HN -0.011 nan 8.230 nan 0.000 0.447 458 D N -0.535 119.944 120.400 0.131 0.000 2.328 458 D HA -0.011 4.624 4.640 -0.009 0.000 0.221 458 D C 2.003 178.364 176.300 0.101 0.000 1.072 458 D CA 0.056 54.106 54.000 0.084 0.000 0.850 458 D CB 0.536 41.373 40.800 0.061 0.000 0.922 458 D HN 0.132 nan 8.370 nan 0.000 0.516 459 L N 1.299 122.627 121.223 0.176 0.000 2.012 459 L HA -0.106 4.228 4.340 -0.009 0.000 0.210 459 L C -0.542 176.427 176.870 0.166 0.000 1.073 459 L CA 1.957 56.920 54.840 0.205 0.000 0.748 459 L CB -1.812 40.445 42.059 0.329 0.000 0.891 459 L HN 0.040 nan 8.230 nan 0.000 0.431 460 P HA -0.178 nan 4.420 nan 0.000 0.215 460 P C 1.542 178.874 177.300 0.053 0.000 1.153 460 P CA 1.255 64.356 63.100 0.001 0.000 0.853 460 P CB 0.059 31.566 31.700 -0.322 0.000 0.788 461 Q N -0.763 119.018 119.800 -0.031 0.000 2.046 461 Q HA -0.079 4.256 4.340 -0.009 0.000 0.200 461 Q C 2.231 178.229 176.000 -0.003 0.000 0.975 461 Q CA 1.199 56.980 55.803 -0.035 0.000 0.836 461 Q CB -1.003 27.693 28.738 -0.069 0.000 0.896 461 Q HN 0.228 nan 8.270 nan 0.000 0.428 462 I N 0.292 120.862 120.570 0.001 0.000 2.118 462 I HA -0.325 3.840 4.170 -0.009 0.000 0.241 462 I C 2.072 178.216 176.117 0.046 0.000 1.070 462 I CA 1.404 62.686 61.300 -0.030 0.000 1.327 462 I CB -0.330 37.691 38.000 0.035 0.000 1.034 462 I HN 0.206 nan 8.210 nan 0.000 0.405 463 I N 0.262 120.928 120.570 0.159 0.000 2.286 463 I HA -0.291 3.874 4.170 -0.009 0.000 0.248 463 I C 2.637 178.819 176.117 0.108 0.000 1.115 463 I CA 1.354 62.774 61.300 0.200 0.000 1.392 463 I CB -0.376 37.762 38.000 0.229 0.000 1.065 463 I HN 0.296 nan 8.210 nan 0.000 0.418 464 E N 0.939 121.248 120.200 0.182 0.000 2.051 464 E HA -0.237 4.108 4.350 -0.009 0.000 0.192 464 E C 2.394 179.005 176.600 0.019 0.000 0.991 464 E CA 1.006 57.484 56.400 0.129 0.000 0.799 464 E CB 0.120 29.960 29.700 0.233 0.000 0.748 464 E HN 0.274 nan 8.360 nan 0.000 0.449 465 R N 0.064 120.552 120.500 -0.019 0.000 2.091 465 R HA -0.141 4.194 4.340 -0.009 0.000 0.238 465 R C 2.354 178.578 176.300 -0.127 0.000 1.136 465 R CA 0.847 56.899 56.100 -0.081 0.000 0.959 465 R CB -0.602 29.617 30.300 -0.136 0.000 0.856 465 R HN 0.236 nan 8.270 nan 0.000 0.437 466 L N -0.686 120.439 121.223 -0.163 0.000 2.341 466 L HA -0.045 4.290 4.340 -0.009 0.000 0.214 466 L C 1.676 178.205 176.870 -0.569 0.000 1.115 466 L CA 1.483 56.101 54.840 -0.370 0.000 0.820 466 L CB -0.237 41.603 42.059 -0.364 0.000 0.944 466 L HN 0.241 nan 8.230 nan 0.000 0.452 467 H N -2.141 116.848 119.070 -0.135 0.000 3.622 467 H HA 0.426 4.977 4.556 -0.009 0.000 0.259 467 H C 0.917 176.154 175.328 -0.151 0.000 1.145 467 H CA 0.549 56.504 56.048 -0.154 0.000 1.178 467 H CB 0.759 30.400 29.762 -0.202 0.000 1.542 467 H HN 0.123 nan 8.280 nan 0.000 0.586 468 G N 1.491 110.272 108.800 -0.032 0.000 2.787 468 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.685 468 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.685 468 G C 0.507 175.351 174.900 -0.093 0.000 1.437 468 G CA -0.099 44.981 45.100 -0.033 0.000 0.872 468 G HN 0.145 nan 8.290 nan 0.000 0.566 469 L N 1.699 122.930 121.223 0.014 0.000 2.261 469 L HA -0.035 4.300 4.340 -0.009 0.000 0.216 469 L C 3.178 180.043 176.870 -0.009 0.000 1.114 469 L CA 2.986 57.901 54.840 0.124 0.000 0.777 469 L CB -0.764 41.422 42.059 0.212 0.000 0.910 469 L HN 1.232 nan 8.230 nan 0.000 0.440 470 S N -1.415 114.242 115.700 -0.071 0.000 2.442 470 S HA -0.130 4.335 4.470 -0.009 0.000 0.236 470 S C 2.125 176.607 174.600 -0.198 0.000 1.007 470 S CA 0.685 58.832 58.200 -0.089 0.000 0.965 470 S CB -0.621 62.531 63.200 -0.080 0.000 0.773 470 S HN 0.365 nan 8.310 nan 0.000 0.504 471 A N 0.707 123.302 122.820 -0.376 0.000 2.076 471 A HA 0.099 4.414 4.320 -0.009 0.000 0.220 471 A C 1.478 178.786 177.584 -0.459 0.000 1.160 471 A CA 1.138 52.856 52.037 -0.532 0.000 0.653 471 A CB -0.832 17.724 19.000 -0.740 0.000 0.801 471 A HN 0.623 nan 8.150 nan 0.000 0.455 472 F N -0.754 119.200 119.950 0.006 0.000 2.727 472 F HA 0.139 4.662 4.527 -0.006 0.000 0.302 472 F C 2.013 177.844 175.800 0.050 0.000 1.097 472 F CA 1.000 59.026 58.000 0.044 0.000 1.330 472 F CB -0.091 38.955 39.000 0.077 0.000 1.084 472 F HN 0.263 nan 8.300 nan 0.000 0.578 473 T N -3.302 111.331 114.554 0.131 0.000 3.058 473 T HA 0.313 4.658 4.350 -0.009 0.000 0.278 473 T C 0.404 175.159 174.700 0.090 0.000 0.974 473 T CA -0.057 62.117 62.100 0.122 0.000 0.893 473 T CB -0.439 68.490 68.868 0.101 0.000 1.138 473 T HN -0.060 nan 8.240 nan 0.000 0.529 474 L N 3.361 124.548 121.223 -0.061 0.000 2.514 474 L HA 0.391 4.726 4.340 -0.009 0.000 0.280 474 L C 0.680 177.413 176.870 -0.229 0.000 1.223 474 L CA 0.151 54.822 54.840 -0.283 0.000 0.864 474 L CB 0.073 41.815 42.059 -0.529 0.000 1.118 474 L HN 0.667 nan 8.230 nan 0.000 0.494 475 H N -1.602 117.218 119.070 -0.416 0.000 2.905 475 H HA 0.355 4.907 4.556 -0.007 0.000 0.280 475 H C -0.226 174.935 175.328 -0.279 0.000 1.445 475 H CA -0.798 55.079 56.048 -0.285 0.000 1.165 475 H CB 0.825 30.556 29.762 -0.051 0.000 1.857 475 H HN 0.363 nan 8.280 nan 0.000 0.567 476 S N -0.505 115.195 115.700 -0.001 0.000 3.405 476 S HA -0.247 4.218 4.470 -0.009 0.000 0.373 476 S C -0.642 173.943 174.600 -0.025 0.000 0.939 476 S CA 0.561 58.788 58.200 0.044 0.000 1.295 476 S CB -2.432 60.806 63.200 0.063 0.000 0.919 476 S HN 0.485 nan 8.310 nan 0.000 0.535 477 Y N 1.731 122.053 120.300 0.036 0.000 2.426 477 Y HA 0.264 4.809 4.550 -0.009 0.000 0.344 477 Y C 1.460 177.395 175.900 0.058 0.000 1.256 477 Y CA 0.304 58.426 58.100 0.038 0.000 1.451 477 Y CB 0.434 38.914 38.460 0.034 0.000 1.342 477 Y HN 0.535 nan 8.280 nan 0.000 0.600 478 S N 1.669 117.507 115.700 0.230 0.000 2.568 478 S HA 0.069 4.533 4.470 -0.009 0.000 0.282 478 S C -2.015 172.658 174.600 0.122 0.000 1.338 478 S CA -1.089 57.190 58.200 0.133 0.000 1.045 478 S CB 1.062 64.316 63.200 0.089 0.000 0.873 478 S HN 0.452 nan 8.310 nan 0.000 0.516 479 P HA -0.010 nan 4.420 nan 0.000 0.216 479 P C 1.741 179.076 177.300 0.057 0.000 1.150 479 P CA 1.625 64.767 63.100 0.070 0.000 0.837 479 P CB -0.435 31.298 31.700 0.054 0.000 0.786 480 G N -0.149 108.681 108.800 0.049 0.000 2.418 480 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.217 480 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.217 480 G C 1.664 176.585 174.900 0.036 0.000 1.158 480 G CA 0.821 45.941 45.100 0.034 0.000 0.771 480 G HN 0.244 nan 8.290 nan 0.000 0.545 481 E N 0.780 121.018 120.200 0.062 0.000 2.051 481 E HA -0.088 4.257 4.350 -0.009 0.000 0.192 481 E C 2.436 179.063 176.600 0.046 0.000 0.991 481 E CA 0.902 57.347 56.400 0.074 0.000 0.799 481 E CB -0.429 29.362 29.700 0.152 0.000 0.748 481 E HN 0.500 nan 8.360 nan 0.000 0.449 482 I N 0.651 121.254 120.570 0.055 0.000 2.163 482 I HA -0.340 3.824 4.170 -0.009 0.000 0.243 482 I C 2.100 178.227 176.117 0.017 0.000 1.085 482 I CA 1.734 63.052 61.300 0.030 0.000 1.347 482 I CB -0.457 37.578 38.000 0.058 0.000 1.044 482 I HN 0.217 nan 8.210 nan 0.000 0.408 483 N N 0.227 118.940 118.700 0.022 0.000 2.084 483 N HA -0.219 4.516 4.740 -0.009 0.000 0.190 483 N C 1.994 177.501 175.510 -0.005 0.000 1.030 483 N CA 0.870 53.927 53.050 0.012 0.000 0.849 483 N CB -0.183 38.313 38.487 0.015 0.000 1.012 483 N HN 0.256 nan 8.380 nan 0.000 0.423 484 R N 1.278 121.771 120.500 -0.011 0.000 2.096 484 R HA -0.141 4.193 4.340 -0.009 0.000 0.240 484 R C 1.934 178.197 176.300 -0.062 0.000 1.139 484 R CA 1.299 57.376 56.100 -0.038 0.000 0.952 484 R CB -0.332 29.940 30.300 -0.045 0.000 0.854 484 R HN 0.027 nan 8.270 nan 0.000 0.436 485 V N 0.929 120.813 119.914 -0.051 0.000 2.237 485 V HA -0.233 3.881 4.120 -0.009 0.000 0.245 485 V C 2.513 178.581 176.094 -0.043 0.000 1.046 485 V CA 1.985 64.246 62.300 -0.065 0.000 1.007 485 V CB -0.984 30.823 31.823 -0.026 0.000 0.638 485 V HN 0.600 nan 8.190 nan 0.000 0.445 486 A N 0.924 123.734 122.820 -0.017 0.000 1.903 486 A HA -0.283 4.032 4.320 -0.009 0.000 0.219 486 A C 2.518 180.102 177.584 -0.001 0.000 1.191 486 A CA 2.968 55.006 52.037 0.002 0.000 0.638 486 A CB -0.924 18.084 19.000 0.013 0.000 0.823 486 A HN 0.728 nan 8.150 nan 0.000 0.451 487 S N -1.420 114.275 115.700 -0.009 0.000 2.406 487 S HA -0.173 4.292 4.470 -0.009 0.000 0.228 487 S C 2.008 176.598 174.600 -0.017 0.000 1.020 487 S CA 1.042 59.238 58.200 -0.006 0.000 0.965 487 S CB -1.435 61.762 63.200 -0.005 0.000 0.798 487 S HN 0.759 nan 8.310 nan 0.000 0.488 488 C N 2.027 121.301 119.300 -0.043 0.000 2.413 488 C HA 0.042 4.497 4.460 -0.009 0.000 0.276 488 C C 2.585 177.548 174.990 -0.045 0.000 1.248 488 C CA 0.847 59.828 59.018 -0.062 0.000 1.742 488 C CB -1.701 25.965 27.740 -0.123 0.000 2.017 488 C HN 0.690 nan 8.230 nan 0.000 0.481 489 L N 0.036 121.240 121.223 -0.032 0.000 2.093 489 L HA -0.077 4.258 4.340 -0.009 0.000 0.208 489 L C 2.994 179.850 176.870 -0.023 0.000 1.085 489 L CA 1.463 56.295 54.840 -0.013 0.000 0.755 489 L CB -0.887 41.192 42.059 0.032 0.000 0.904 489 L HN 0.337 nan 8.230 nan 0.000 0.435 490 R N 0.576 121.074 120.500 -0.004 0.000 2.073 490 R HA -0.202 4.133 4.340 -0.009 0.000 0.234 490 R C 2.401 178.721 176.300 0.033 0.000 1.134 490 R CA 1.651 57.758 56.100 0.011 0.000 0.952 490 R CB -0.240 30.077 30.300 0.029 0.000 0.850 490 R HN 0.282 nan 8.270 nan 0.000 0.433 491 K N 0.963 121.385 120.400 0.037 0.000 2.026 491 K HA -0.128 4.187 4.320 -0.009 0.000 0.208 491 K C 1.728 178.405 176.600 0.129 0.000 1.048 491 K CA 1.324 57.665 56.287 0.090 0.000 0.929 491 K CB -0.002 32.527 32.500 0.049 0.000 0.713 491 K HN 0.159 nan 8.250 nan 0.000 0.439 492 L N -0.034 121.179 121.223 -0.016 0.000 2.558 492 L HA 0.159 4.494 4.340 -0.009 0.000 0.225 492 L C 0.816 177.433 176.870 -0.422 0.000 1.128 492 L CA 0.367 55.163 54.840 -0.073 0.000 0.868 492 L CB 0.137 42.173 42.059 -0.039 0.000 1.006 492 L HN 0.595 nan 8.230 nan 0.000 0.454 493 G N 1.109 109.503 108.800 -0.678 0.000 2.272 493 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.280 493 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.280 493 G C -0.038 174.706 174.900 -0.259 0.000 1.067 493 G CA 0.030 44.672 45.100 -0.764 0.000 0.902 493 G HN 0.112 nan 8.290 nan 0.000 0.500 494 V N 0.976 120.825 119.914 -0.109 0.000 2.465 494 V HA 0.411 4.526 4.120 -0.009 0.000 0.279 494 V C -1.230 174.934 176.094 0.116 0.000 1.045 494 V CA -1.567 60.770 62.300 0.061 0.000 0.938 494 V CB 1.632 33.517 31.823 0.102 0.000 0.986 494 V HN 0.182 nan 8.190 nan 0.000 0.467 495 P HA 0.124 nan 4.420 nan 0.000 0.268 495 P C -2.489 174.906 177.300 0.158 0.000 1.208 495 P CA -0.776 62.339 63.100 0.026 0.000 0.777 495 P CB -0.175 31.372 31.700 -0.255 0.000 0.875 496 P HA 0.050 nan 4.420 nan 0.000 0.270 496 P C 0.922 178.343 177.300 0.202 0.000 1.223 496 P CA 0.062 63.233 63.100 0.118 0.000 0.785 496 P CB 0.661 32.391 31.700 0.050 0.000 0.923 497 L N 1.068 122.413 121.223 0.203 0.000 2.079 497 L HA -0.227 4.108 4.340 -0.009 0.000 0.210 497 L C 2.870 179.839 176.870 0.164 0.000 1.081 497 L CA 1.934 56.919 54.840 0.241 0.000 0.752 497 L CB -0.824 41.300 42.059 0.109 0.000 0.896 497 L HN 0.486 nan 8.230 nan 0.000 0.433 498 R N -0.533 119.982 120.500 0.026 0.000 2.127 498 R HA -0.154 4.181 4.340 -0.009 0.000 0.238 498 R C 1.933 177.970 176.300 -0.438 0.000 1.134 498 R CA 1.894 57.893 56.100 -0.169 0.000 0.975 498 R CB -1.250 28.974 30.300 -0.127 0.000 0.865 498 R HN 0.160 nan 8.270 nan 0.000 0.447 499 T N 0.538 114.959 114.554 -0.222 0.000 2.737 499 T HA -0.118 4.227 4.350 -0.009 0.000 0.265 499 T C 1.312 175.886 174.700 -0.210 0.000 1.038 499 T CA 1.658 63.607 62.100 -0.253 0.000 1.144 499 T CB -0.297 68.385 68.868 -0.310 0.000 0.866 499 T HN 0.454 nan 8.240 nan 0.000 0.434 500 W N 1.566 122.883 121.300 0.029 0.000 2.363 500 W HA -0.010 4.644 4.660 -0.010 0.000 0.296 500 W C 2.730 179.403 176.519 0.256 0.000 1.212 500 W CA 0.583 58.013 57.345 0.142 0.000 1.260 500 W CB -0.197 29.345 29.460 0.137 0.000 1.131 500 W HN 0.131 nan 8.180 nan 0.000 0.530 501 R N -0.072 120.663 120.500 0.391 0.000 2.073 501 R HA -0.181 4.154 4.340 -0.009 0.000 0.234 501 R C 1.834 178.246 176.300 0.187 0.000 1.134 501 R CA 2.186 58.499 56.100 0.355 0.000 0.952 501 R CB -0.711 29.731 30.300 0.236 0.000 0.850 501 R HN 0.335 nan 8.270 nan 0.000 0.433 502 H N -0.685 118.453 119.070 0.114 0.000 2.321 502 H HA -0.071 4.479 4.556 -0.009 0.000 0.300 502 H C 2.370 177.695 175.328 -0.005 0.000 1.087 502 H CA 1.596 57.658 56.048 0.024 0.000 1.319 502 H CB 0.023 29.781 29.762 -0.007 0.000 1.379 502 H HN 0.210 nan 8.280 nan 0.000 0.501 503 R N 0.631 121.206 120.500 0.125 0.000 2.081 503 R HA -0.085 4.249 4.340 -0.009 0.000 0.235 503 R C 2.620 178.941 176.300 0.035 0.000 1.131 503 R CA 0.951 57.086 56.100 0.059 0.000 0.960 503 R CB -0.230 30.092 30.300 0.036 0.000 0.856 503 R HN 0.278 nan 8.270 nan 0.000 0.436 504 A N 1.161 124.032 122.820 0.085 0.000 1.972 504 A HA -0.141 4.174 4.320 -0.009 0.000 0.219 504 A C 2.044 179.427 177.584 -0.335 0.000 1.169 504 A CA 1.061 53.008 52.037 -0.150 0.000 0.635 504 A CB -0.297 18.678 19.000 -0.041 0.000 0.810 504 A HN 0.208 nan 8.150 nan 0.000 0.446 505 R N -0.820 119.571 120.500 -0.181 0.000 2.075 505 R HA -0.087 4.248 4.340 -0.009 0.000 0.232 505 R C 2.638 178.841 176.300 -0.162 0.000 1.126 505 R CA 1.431 57.428 56.100 -0.172 0.000 0.963 505 R CB -0.367 29.887 30.300 -0.077 0.000 0.858 505 R HN 0.555 nan 8.270 nan 0.000 0.435 506 S N 0.212 115.839 115.700 -0.123 0.000 2.355 506 S HA -0.094 4.371 4.470 -0.009 0.000 0.222 506 S C 2.016 176.529 174.600 -0.145 0.000 1.031 506 S CA 1.238 59.375 58.200 -0.106 0.000 0.993 506 S CB -0.077 63.082 63.200 -0.069 0.000 0.859 506 S HN 0.106 nan 8.310 nan 0.000 0.453 507 V N 2.332 122.118 119.914 -0.213 0.000 2.358 507 V HA -0.106 4.009 4.120 -0.009 0.000 0.246 507 V C 2.669 178.560 176.094 -0.338 0.000 1.047 507 V CA 2.139 64.280 62.300 -0.265 0.000 1.035 507 V CB -0.863 30.743 31.823 -0.361 0.000 0.658 507 V HN 0.495 nan 8.190 nan 0.000 0.452 508 R N 0.509 120.717 120.500 -0.486 0.000 2.096 508 R HA -0.222 4.113 4.340 -0.009 0.000 0.240 508 R C 2.280 178.482 176.300 -0.164 0.000 1.139 508 R CA 1.934 57.826 56.100 -0.346 0.000 0.952 508 R CB -0.514 29.603 30.300 -0.305 0.000 0.854 508 R HN 0.482 nan 8.270 nan 0.000 0.436 509 A N 1.010 123.744 122.820 -0.143 0.000 1.902 509 A HA -0.174 4.141 4.320 -0.009 0.000 0.217 509 A C 1.990 179.538 177.584 -0.060 0.000 1.181 509 A CA 1.696 53.681 52.037 -0.086 0.000 0.623 509 A CB -0.344 18.609 19.000 -0.078 0.000 0.818 509 A HN 0.381 nan 8.150 nan 0.000 0.443 510 K N -0.488 119.874 120.400 -0.062 0.000 2.097 510 K HA 0.003 4.318 4.320 -0.009 0.000 0.205 510 K C 1.846 178.442 176.600 -0.005 0.000 1.050 510 K CA 1.179 57.448 56.287 -0.030 0.000 0.938 510 K CB -0.337 32.148 32.500 -0.026 0.000 0.718 510 K HN 0.454 nan 8.250 nan 0.000 0.442 511 L N 0.823 122.040 121.223 -0.009 0.000 2.027 511 L HA -0.183 4.152 4.340 -0.009 0.000 0.206 511 L C 2.291 179.176 176.870 0.024 0.000 1.074 511 L CA 1.097 55.956 54.840 0.031 0.000 0.745 511 L CB -0.370 41.710 42.059 0.035 0.000 0.898 511 L HN 0.164 nan 8.230 nan 0.000 0.433 512 L N -0.547 120.675 121.223 -0.000 0.000 2.083 512 L HA -0.204 4.131 4.340 -0.009 0.000 0.209 512 L C 2.892 179.764 176.870 0.003 0.000 1.083 512 L CA 1.486 56.326 54.840 0.000 0.000 0.752 512 L CB -0.643 41.405 42.059 -0.017 0.000 0.899 512 L HN 0.413 nan 8.230 nan 0.000 0.433 513 S N -0.599 115.099 115.700 -0.002 0.000 2.382 513 S HA -0.258 4.207 4.470 -0.009 0.000 0.228 513 S C 1.874 176.480 174.600 0.010 0.000 1.027 513 S CA 1.046 59.245 58.200 -0.000 0.000 0.991 513 S CB -0.375 62.822 63.200 -0.005 0.000 0.823 513 S HN 0.481 nan 8.310 nan 0.000 0.469 514 Q N 1.158 120.970 119.800 0.020 0.000 2.291 514 Q HA 0.229 4.564 4.340 -0.009 0.000 0.205 514 Q C 1.356 177.374 176.000 0.030 0.000 0.970 514 Q CA 0.403 56.223 55.803 0.029 0.000 0.876 514 Q CB -0.585 28.180 28.738 0.044 0.000 0.935 514 Q HN 0.806 nan 8.270 nan 0.000 0.455 515 G N -0.532 108.285 108.800 0.027 0.000 2.698 515 G HA2 -0.116 3.839 3.960 -0.009 0.000 0.233 515 G HA3 -0.116 3.839 3.960 -0.009 0.000 0.233 515 G C 0.374 175.295 174.900 0.034 0.000 1.352 515 G CA -0.485 44.630 45.100 0.026 0.000 0.879 515 G HN 0.798 nan 8.290 nan 0.000 0.567 516 G N -0.994 107.823 108.800 0.029 0.000 2.574 516 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.282 516 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.282 516 G C 1.213 176.134 174.900 0.035 0.000 1.257 516 G CA 1.330 46.448 45.100 0.030 0.000 0.956 516 G HN 1.495 nan 8.290 nan 0.000 0.560 517 R N 0.133 120.657 120.500 0.040 0.000 2.105 517 R HA -0.062 4.273 4.340 -0.009 0.000 0.239 517 R C 3.163 179.507 176.300 0.074 0.000 1.135 517 R CA 2.070 58.197 56.100 0.045 0.000 0.967 517 R CB -0.782 29.552 30.300 0.056 0.000 0.861 517 R HN 0.745 nan 8.270 nan 0.000 0.442 518 A N 1.574 124.450 122.820 0.094 0.000 1.883 518 A HA -0.138 4.177 4.320 -0.009 0.000 0.217 518 A C 2.450 180.088 177.584 0.090 0.000 1.186 518 A CA 1.834 53.947 52.037 0.126 0.000 0.624 518 A CB -0.636 18.434 19.000 0.117 0.000 0.822 518 A HN 0.387 nan 8.150 nan 0.000 0.444 519 A N -1.107 121.750 122.820 0.062 0.000 1.933 519 A HA -0.082 4.233 4.320 -0.009 0.000 0.218 519 A C 2.276 179.893 177.584 0.055 0.000 1.175 519 A CA 2.281 54.346 52.037 0.047 0.000 0.628 519 A CB -1.266 17.755 19.000 0.035 0.000 0.814 519 A HN 0.452 nan 8.150 nan 0.000 0.444 520 T N -0.663 113.922 114.554 0.051 0.000 2.746 520 T HA -0.194 4.150 4.350 -0.009 0.000 0.267 520 T C 1.891 176.614 174.700 0.037 0.000 1.039 520 T CA 1.565 63.696 62.100 0.051 0.000 1.142 520 T CB -0.720 68.118 68.868 -0.051 0.000 0.866 520 T HN 0.596 nan 8.240 nan 0.000 0.444 521 C N 1.426 120.729 119.300 0.005 0.000 2.413 521 C HA 0.015 4.470 4.460 -0.009 0.000 0.276 521 C C 3.085 178.066 174.990 -0.015 0.000 1.248 521 C CA 0.440 59.417 59.018 -0.069 0.000 1.742 521 C CB -1.587 26.099 27.740 -0.090 0.000 2.017 521 C HN 0.728 nan 8.230 nan 0.000 0.481 522 G N 0.645 109.484 108.800 0.065 0.000 2.459 522 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.217 522 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.217 522 G C 1.741 176.685 174.900 0.073 0.000 1.183 522 G CA 0.593 45.761 45.100 0.114 0.000 0.776 522 G HN 0.606 nan 8.290 nan 0.000 0.552 523 R N -0.826 119.693 120.500 0.032 0.000 2.073 523 R HA -0.084 4.250 4.340 -0.009 0.000 0.234 523 R C 2.366 178.560 176.300 -0.177 0.000 1.134 523 R CA 1.548 57.608 56.100 -0.068 0.000 0.952 523 R CB -0.568 29.681 30.300 -0.084 0.000 0.850 523 R HN 0.478 nan 8.270 nan 0.000 0.433 524 Y N 0.675 120.814 120.300 -0.267 0.000 2.262 524 Y HA 0.069 4.614 4.550 -0.008 0.000 0.295 524 Y C 2.304 177.993 175.900 -0.351 0.000 1.121 524 Y CA 0.645 58.438 58.100 -0.512 0.000 1.144 524 Y CB -0.223 37.655 38.460 -0.969 0.000 1.043 524 Y HN -0.109 nan 8.280 nan 0.000 0.528 525 L N -1.797 119.316 121.223 -0.182 0.000 2.217 525 L HA -0.112 4.223 4.340 -0.009 0.000 0.211 525 L C 0.636 177.216 176.870 -0.483 0.000 1.107 525 L CA 1.352 55.986 54.840 -0.343 0.000 0.783 525 L CB -0.306 41.304 42.059 -0.747 0.000 0.919 525 L HN 0.188 nan 8.230 nan 0.000 0.442 526 F N -1.655 118.239 119.950 -0.092 0.000 2.735 526 F HA 0.193 4.714 4.527 -0.010 0.000 0.308 526 F C 1.583 177.079 175.800 -0.506 0.000 1.112 526 F CA -0.410 57.323 58.000 -0.445 0.000 1.235 526 F CB -0.450 38.305 39.000 -0.408 0.000 1.027 526 F HN -0.091 nan 8.300 nan 0.000 0.528 527 N N 1.255 119.888 118.700 -0.112 0.000 2.272 527 N HA -0.204 4.531 4.740 -0.009 0.000 0.185 527 N C 2.015 177.512 175.510 -0.022 0.000 1.014 527 N CA 1.677 54.679 53.050 -0.079 0.000 0.870 527 N CB -0.219 38.238 38.487 -0.049 0.000 0.975 527 N HN 0.550 nan 8.380 nan 0.000 0.433 528 W N -0.258 121.090 121.300 0.080 0.000 2.387 528 W HA -0.003 4.656 4.660 -0.003 0.000 0.272 528 W C 1.293 177.873 176.519 0.102 0.000 1.224 528 W CA 0.794 58.192 57.345 0.089 0.000 1.210 528 W CB -0.885 28.638 29.460 0.105 0.000 1.125 528 W HN 0.064 nan 8.180 nan 0.000 0.572 529 A N 1.337 123.843 122.820 -0.523 0.000 2.132 529 A HA 0.210 4.525 4.320 -0.009 0.000 0.213 529 A C 1.064 178.545 177.584 -0.172 0.000 1.154 529 A CA 1.046 52.752 52.037 -0.552 0.000 0.753 529 A CB -0.756 17.608 19.000 -1.061 0.000 0.826 529 A HN 0.137 nan 8.150 nan 0.000 0.469 530 V N -4.382 115.456 119.914 -0.127 0.000 2.732 530 V HA 0.568 4.683 4.120 -0.009 0.000 0.310 530 V C 1.104 177.184 176.094 -0.024 0.000 1.053 530 V CA -0.936 61.324 62.300 -0.068 0.000 0.957 530 V CB 1.536 33.308 31.823 -0.085 0.000 1.018 530 V HN 0.206 nan 8.190 nan 0.000 0.452 531 R N 1.017 121.508 120.500 -0.015 0.000 2.127 531 R HA 0.105 4.440 4.340 -0.009 0.000 0.217 531 R C 0.674 176.959 176.300 -0.024 0.000 1.074 531 R CA 1.008 57.102 56.100 -0.010 0.000 0.991 531 R CB -0.086 30.212 30.300 -0.003 0.000 0.895 531 R HN 0.868 nan 8.270 nan 0.000 0.450 532 T N 2.694 117.230 114.554 -0.030 0.000 2.891 532 T HA 0.259 4.604 4.350 -0.009 0.000 0.315 532 T C -0.209 174.464 174.700 -0.044 0.000 1.054 532 T CA -0.186 61.893 62.100 -0.035 0.000 0.958 532 T CB 0.981 69.829 68.868 -0.032 0.000 1.008 532 T HN -0.028 nan 8.240 nan 0.000 0.521 533 K N 2.325 122.698 120.400 -0.045 0.000 2.144 533 K HA 0.409 4.724 4.320 -0.009 0.000 0.270 533 K C -0.355 176.206 176.600 -0.065 0.000 1.005 533 K CA -0.977 55.278 56.287 -0.055 0.000 0.932 533 K CB 0.769 33.242 32.500 -0.045 0.000 1.021 533 K HN 0.190 nan 8.250 nan 0.000 0.462 534 L N 2.853 124.022 121.223 -0.090 0.000 2.371 534 L HA 0.166 4.500 4.340 -0.009 0.000 0.272 534 L C 0.121 176.919 176.870 -0.120 0.000 1.124 534 L CA 0.024 54.800 54.840 -0.108 0.000 0.816 534 L CB 0.502 42.476 42.059 -0.142 0.000 1.129 534 L HN 0.438 nan 8.230 nan 0.000 0.448 535 K N 3.944 124.285 120.400 -0.099 0.000 2.322 535 K HA 0.416 4.731 4.320 -0.009 0.000 0.283 535 K C -0.896 175.621 176.600 -0.139 0.000 1.042 535 K CA -0.019 56.216 56.287 -0.086 0.000 0.958 535 K CB 0.461 32.932 32.500 -0.048 0.000 0.984 535 K HN 0.390 nan 8.250 nan 0.000 0.473 536 L N 3.335 124.473 121.223 -0.142 0.000 2.287 536 L HA 0.324 4.658 4.340 -0.009 0.000 0.287 536 L C 0.348 177.203 176.870 -0.024 0.000 1.022 536 L CA -0.704 53.992 54.840 -0.239 0.000 0.814 536 L CB 1.461 43.310 42.059 -0.350 0.000 1.217 536 L HN 0.778 nan 8.230 nan 0.000 0.420 537 T N 0.364 114.952 114.554 0.057 0.000 2.952 537 T HA 0.611 4.956 4.350 -0.009 0.000 0.286 537 T C -2.651 172.178 174.700 0.216 0.000 1.024 537 T CA -2.393 59.779 62.100 0.120 0.000 1.029 537 T CB 1.639 70.557 68.868 0.083 0.000 1.094 537 T HN 0.163 nan 8.240 nan 0.000 0.515 538 P HA 0.204 nan 4.420 nan 0.000 0.265 538 P C -0.523 176.828 177.300 0.085 0.000 1.187 538 P CA -0.093 63.083 63.100 0.127 0.000 0.766 538 P CB 0.099 31.844 31.700 0.074 0.000 0.820 539 I N 5.846 126.422 120.570 0.010 0.000 2.396 539 I HA 0.107 4.272 4.170 -0.009 0.000 0.289 539 I C -1.251 174.837 176.117 -0.048 0.000 1.056 539 I CA -1.810 59.435 61.300 -0.091 0.000 1.365 539 I CB 1.054 38.894 38.000 -0.266 0.000 1.407 539 I HN 0.308 nan 8.210 nan 0.000 0.509 540 P HA -0.191 nan 4.420 nan 0.000 0.216 540 P C 1.346 178.625 177.300 -0.034 0.000 1.150 540 P CA 1.055 64.141 63.100 -0.023 0.000 0.837 540 P CB 0.251 31.942 31.700 -0.015 0.000 0.786 541 A N -0.408 122.384 122.820 -0.048 0.000 2.121 541 A HA 0.039 4.354 4.320 -0.009 0.000 0.218 541 A C 2.215 179.763 177.584 -0.060 0.000 1.154 541 A CA 1.464 53.471 52.037 -0.050 0.000 0.679 541 A CB -1.315 17.654 19.000 -0.052 0.000 0.795 541 A HN 0.190 nan 8.150 nan 0.000 0.458 542 A N 0.672 123.454 122.820 -0.063 0.000 1.877 542 A HA -0.127 4.188 4.320 -0.009 0.000 0.216 542 A C 2.521 180.066 177.584 -0.066 0.000 1.186 542 A CA 2.262 54.261 52.037 -0.064 0.000 0.620 542 A CB -1.053 17.923 19.000 -0.041 0.000 0.822 542 A HN 1.034 nan 8.150 nan 0.000 0.443 543 S N -0.839 114.833 115.700 -0.048 0.000 2.419 543 S HA -0.185 4.280 4.470 -0.009 0.000 0.233 543 S C 1.731 176.300 174.600 -0.052 0.000 1.016 543 S CA 1.356 59.529 58.200 -0.045 0.000 0.974 543 S CB -0.372 62.812 63.200 -0.027 0.000 0.786 543 S HN 0.589 nan 8.310 nan 0.000 0.492 544 Q N 0.636 120.405 119.800 -0.052 0.000 2.331 544 Q HA 0.297 4.632 4.340 -0.009 0.000 0.203 544 Q C 0.523 176.483 176.000 -0.066 0.000 0.944 544 Q CA 0.027 55.800 55.803 -0.049 0.000 0.892 544 Q CB -0.344 28.372 28.738 -0.038 0.000 0.983 544 Q HN 0.574 nan 8.270 nan 0.000 0.482 545 L N 2.690 123.857 121.223 -0.092 0.000 2.578 545 L HA -0.060 4.275 4.340 -0.009 0.000 0.279 545 L C 0.639 177.419 176.870 -0.150 0.000 1.227 545 L CA 0.118 54.879 54.840 -0.132 0.000 0.900 545 L CB 0.156 42.094 42.059 -0.202 0.000 1.144 545 L HN -0.039 nan 8.230 nan 0.000 0.496 546 D N 5.218 125.541 120.400 -0.129 0.000 2.453 546 D HA 0.144 4.778 4.640 -0.009 0.000 0.223 546 D C 0.439 176.617 176.300 -0.203 0.000 1.183 546 D CA -0.081 53.849 54.000 -0.117 0.000 0.933 546 D CB 0.739 41.508 40.800 -0.051 0.000 1.038 546 D HN 0.423 nan 8.370 nan 0.000 0.513 547 L N 2.535 123.561 121.223 -0.328 0.000 2.741 547 L HA 0.080 4.414 4.340 -0.009 0.000 0.237 547 L C 1.002 177.738 176.870 -0.223 0.000 1.178 547 L CA -0.315 54.134 54.840 -0.650 0.000 0.973 547 L CB -0.134 41.429 42.059 -0.827 0.000 1.255 547 L HN 0.227 nan 8.230 nan 0.000 0.498 548 S N -0.386 115.278 115.700 -0.060 0.000 2.560 548 S HA 0.383 4.848 4.470 -0.009 0.000 0.284 548 S C 1.352 176.019 174.600 0.112 0.000 1.327 548 S CA 0.239 58.458 58.200 0.031 0.000 1.055 548 S CB 1.364 64.570 63.200 0.009 0.000 0.868 548 S HN 0.530 nan 8.310 nan 0.000 0.506 549 G N 1.718 110.592 108.800 0.123 0.000 2.241 549 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.244 549 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.244 549 G C 0.528 175.568 174.900 0.232 0.000 0.998 549 G CA 0.316 45.481 45.100 0.108 0.000 0.621 549 G HN 0.698 nan 8.290 nan 0.000 0.519 550 W N 0.142 121.347 121.300 -0.157 0.000 2.381 550 W HA 0.454 5.109 4.660 -0.008 0.000 0.301 550 W C 1.188 177.257 176.519 -0.751 0.000 1.205 550 W CA 1.349 58.363 57.345 -0.551 0.000 1.285 550 W CB -0.305 28.575 29.460 -0.965 0.000 1.133 550 W HN 0.206 nan 8.180 nan 0.000 0.521 551 F N -0.853 119.295 119.950 0.329 0.000 2.564 551 F HA 0.311 4.833 4.527 -0.009 0.000 0.329 551 F C 0.475 176.413 175.800 0.230 0.000 1.458 551 F CA -0.582 57.593 58.000 0.292 0.000 1.117 551 F CB -0.200 38.913 39.000 0.190 0.000 1.383 551 F HN -0.387 nan 8.300 nan 0.000 0.571 552 V N -0.196 119.919 119.914 0.336 0.000 2.854 552 V HA 0.634 4.749 4.120 -0.009 0.000 0.236 552 V C 0.872 177.110 176.094 0.240 0.000 1.157 552 V CA 0.597 63.041 62.300 0.241 0.000 1.187 552 V CB 0.425 32.370 31.823 0.203 0.000 0.949 552 V HN 0.371 nan 8.190 nan 0.000 0.488 553 A N -0.544 122.360 122.820 0.140 0.000 2.594 553 A HA 0.776 5.091 4.320 -0.009 0.000 0.291 553 A C -0.217 176.969 177.584 -0.664 0.000 1.105 553 A CA 0.079 52.024 52.037 -0.154 0.000 0.694 553 A CB 1.100 19.834 19.000 -0.443 0.000 1.291 553 A HN 0.413 nan 8.150 nan 0.000 0.410 554 G N -1.173 106.899 108.800 -1.213 0.000 2.395 554 G HA2 0.515 4.470 3.960 -0.009 0.000 0.283 554 G HA3 0.515 4.470 3.960 -0.009 0.000 0.283 554 G C -0.760 173.455 174.900 -1.141 0.000 1.178 554 G CA 0.027 44.067 45.100 -1.766 0.000 0.837 554 G HN 0.588 nan 8.290 nan 0.000 0.518 555 Y N 0.676 120.762 120.300 -0.357 0.000 2.779 555 Y HA 0.289 4.834 4.550 -0.009 0.000 0.251 555 Y C 1.391 177.219 175.900 -0.121 0.000 1.145 555 Y CA -0.904 57.090 58.100 -0.176 0.000 1.201 555 Y CB 0.395 38.779 38.460 -0.126 0.000 1.281 555 Y HN 0.508 nan 8.280 nan 0.000 0.563 556 S N 0.539 116.225 115.700 -0.023 0.000 2.525 556 S HA 0.355 4.820 4.470 -0.009 0.000 0.285 556 S C 1.429 176.053 174.600 0.040 0.000 1.283 556 S CA 1.385 59.598 58.200 0.021 0.000 1.072 556 S CB 0.088 63.306 63.200 0.029 0.000 0.867 556 S HN 1.002 nan 8.310 nan 0.000 0.492 557 G N 3.485 112.313 108.800 0.046 0.000 2.179 557 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.260 557 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.260 557 G C 0.805 175.743 174.900 0.063 0.000 0.977 557 G CA 0.374 45.509 45.100 0.058 0.000 0.641 557 G HN 1.324 nan 8.290 nan 0.000 0.533 558 G N -0.266 108.572 108.800 0.064 0.000 3.042 558 G HA2 0.405 4.360 3.960 -0.009 0.000 0.212 558 G HA3 0.405 4.360 3.960 -0.009 0.000 0.212 558 G C 0.459 175.381 174.900 0.037 0.000 1.166 558 G CA 1.154 46.305 45.100 0.085 0.000 0.767 558 G HN 1.221 nan 8.290 nan 0.000 0.546 559 D N -0.539 119.852 120.400 -0.016 0.000 2.746 559 D HA -0.157 4.478 4.640 -0.009 0.000 0.236 559 D C -0.169 176.060 176.300 -0.117 0.000 1.129 559 D CA 0.290 54.253 54.000 -0.062 0.000 0.691 559 D CB -1.226 39.553 40.800 -0.034 0.000 1.077 559 D HN 0.110 nan 8.370 nan 0.000 0.432 560 I N 1.391 121.851 120.570 -0.183 0.000 2.377 560 I HA 0.370 4.535 4.170 -0.009 0.000 0.293 560 I C -0.008 175.859 176.117 -0.418 0.000 0.987 560 I CA -0.725 60.351 61.300 -0.372 0.000 1.185 560 I CB 1.069 38.709 38.000 -0.601 0.000 1.341 560 I HN 0.094 nan 8.210 nan 0.000 0.455 561 Y N 6.040 125.987 120.300 -0.588 0.000 2.409 561 Y HA 0.525 5.070 4.550 -0.009 0.000 0.343 561 Y C -0.804 174.743 175.900 -0.588 0.000 0.973 561 Y CA -0.479 57.297 58.100 -0.541 0.000 1.064 561 Y CB 1.087 39.347 38.460 -0.334 0.000 1.207 561 Y HN 0.467 nan 8.280 nan 0.000 0.452 562 H N 2.963 121.375 119.070 -1.097 0.000 2.529 562 H HA 0.535 5.086 4.556 -0.009 0.000 0.348 562 H C -0.643 174.171 175.328 -0.858 0.000 1.079 562 H CA -0.832 54.716 56.048 -0.833 0.000 1.198 562 H CB 1.990 31.268 29.762 -0.806 0.000 1.521 562 H HN 0.731 nan 8.280 nan 0.000 0.514 563 S N 0.000 115.525 115.700 -0.292 0.000 2.498 563 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 563 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 563 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517