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 1uhg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSIGAASMEF CFDVFKELKV HHANENIFYC PIAIMSALAM VYLGAKDSTR DATA SEQUENCE TQINKVVRFD KLPGFGDXIE AQcGTSVNVH SSLRDILNQI TKPNDVYSFS DATA SEQUENCE LASRLYAEER YPILPEYLQc VKELYRGGLE PINFQTAADQ ARELINSWVE DATA SEQUENCE SQTNGIIRNV LQPXSVDSQT AMVLVNAIVF KGLWEKAFKD EDTQAMPFRV DATA SEQUENCE TXXESKPVQM MYQIGLFRVA SMASEKMKIL ELPFAXGTMS MLVLLPDEVS DATA SEQUENCE GLEQLESIIN FEKLTEWTSS NVMEERKIKV YLPRMKMEEK YNLTSVLMAM DATA SEQUENCE GITDVFSSSA NLSGISSAEX LKISQAVHAA HAEINEAGRE VVGXAEAGVD DATA SEQUENCE AASVSEEFRA DHPFLFCIKH IATNAVLFFG RCVSP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -0.474 115.205 115.700 -0.034 0.000 2.564 2 S HA 0.599 5.051 4.470 -0.030 0.000 0.274 2 S C 0.597 175.150 174.600 -0.079 0.000 1.124 2 S CA -0.426 57.756 58.200 -0.030 0.000 0.869 2 S CB 1.995 65.192 63.200 -0.006 0.000 1.105 2 S HN 0.492 nan 8.310 nan 0.000 0.472 3 I N 2.452 122.985 120.570 -0.061 0.000 2.493 3 I HA 0.138 4.290 4.170 -0.030 0.000 0.254 3 I C 2.035 178.076 176.117 -0.126 0.000 1.160 3 I CA 1.902 63.147 61.300 -0.092 0.000 1.445 3 I CB -0.999 36.964 38.000 -0.062 0.000 1.086 3 I HN 0.948 nan 8.210 nan 0.000 0.433 4 G N 0.073 108.814 108.800 -0.100 0.000 2.433 4 G HA2 -0.248 3.694 3.960 -0.030 0.000 0.216 4 G HA3 -0.248 3.694 3.960 -0.030 0.000 0.216 4 G C 1.756 176.462 174.900 -0.322 0.000 1.186 4 G CA 0.838 45.869 45.100 -0.114 0.000 0.779 4 G HN 0.572 nan 8.290 nan 0.000 0.543 5 A N 1.199 123.764 122.820 -0.424 0.000 1.858 5 A HA 0.226 4.528 4.320 -0.030 0.000 0.216 5 A C 2.844 180.044 177.584 -0.639 0.000 1.190 5 A CA 2.566 54.059 52.037 -0.907 0.000 0.617 5 A CB -0.951 17.765 19.000 -0.474 0.000 0.827 5 A HN 0.864 nan 8.150 nan 0.000 0.443 6 A N 0.170 122.783 122.820 -0.345 0.000 1.902 6 A HA -0.091 4.211 4.320 -0.030 0.000 0.217 6 A C 2.539 180.000 177.584 -0.205 0.000 1.181 6 A CA 2.455 54.340 52.037 -0.253 0.000 0.623 6 A CB -0.998 17.866 19.000 -0.226 0.000 0.818 6 A HN 1.038 nan 8.150 nan 0.000 0.443 7 S N -0.746 114.833 115.700 -0.201 0.000 2.383 7 S HA -0.135 4.317 4.470 -0.030 0.000 0.227 7 S C 2.068 176.569 174.600 -0.164 0.000 1.026 7 S CA 1.627 59.748 58.200 -0.131 0.000 0.981 7 S CB -0.509 62.613 63.200 -0.130 0.000 0.818 7 S HN 0.484 nan 8.310 nan 0.000 0.472 8 M N 1.216 120.661 119.600 -0.259 0.000 2.099 8 M HA -0.041 4.420 4.480 -0.030 0.000 0.262 8 M C 2.468 178.674 176.300 -0.157 0.000 1.067 8 M CA 1.654 56.796 55.300 -0.263 0.000 1.124 8 M CB -0.350 32.173 32.600 -0.129 0.000 1.353 8 M HN 0.440 nan 8.290 nan 0.000 0.410 9 E N -0.288 119.837 120.200 -0.125 0.000 2.058 9 E HA -0.238 4.094 4.350 -0.030 0.000 0.194 9 E C 1.752 178.351 176.600 -0.001 0.000 0.997 9 E CA 1.458 57.866 56.400 0.014 0.000 0.801 9 E CB -0.257 29.420 29.700 -0.039 0.000 0.746 9 E HN 0.397 nan 8.360 nan 0.000 0.450 10 F N 1.190 121.026 119.950 -0.190 0.000 2.134 10 F HA -0.242 4.265 4.527 -0.033 0.000 0.299 10 F C 2.435 178.123 175.800 -0.187 0.000 1.097 10 F CA 1.231 59.114 58.000 -0.194 0.000 1.264 10 F CB -0.640 38.219 39.000 -0.234 0.000 1.001 10 F HN 0.100 nan 8.300 nan 0.000 0.479 11 C N 0.312 119.423 119.300 -0.315 0.000 2.413 11 C HA -0.238 4.204 4.460 -0.030 0.000 0.276 11 C C 2.799 177.468 174.990 -0.534 0.000 1.236 11 C CA 1.330 60.061 59.018 -0.478 0.000 1.735 11 C CB -1.804 25.517 27.740 -0.698 0.000 2.031 11 C HN 0.473 nan 8.230 nan 0.000 0.474 12 F N 1.117 120.914 119.950 -0.256 0.000 2.325 12 F HA 0.017 4.528 4.527 -0.027 0.000 0.299 12 F C 2.249 177.983 175.800 -0.109 0.000 1.090 12 F CA 1.521 59.419 58.000 -0.170 0.000 1.392 12 F CB -0.732 38.192 39.000 -0.126 0.000 1.053 12 F HN 0.264 nan 8.300 nan 0.000 0.521 13 D N -0.051 120.312 120.400 -0.062 0.000 2.117 13 D HA -0.115 4.506 4.640 -0.030 0.000 0.198 13 D C 2.569 178.725 176.300 -0.241 0.000 0.982 13 D CA 1.150 55.072 54.000 -0.130 0.000 0.828 13 D CB -0.435 40.264 40.800 -0.169 0.000 0.967 13 D HN 0.079 nan 8.370 nan 0.000 0.464 14 V N 1.059 120.697 119.914 -0.461 0.000 2.407 14 V HA -0.222 3.880 4.120 -0.030 0.000 0.248 14 V C 2.184 178.068 176.094 -0.350 0.000 1.055 14 V CA 1.083 63.047 62.300 -0.559 0.000 1.049 14 V CB -0.521 30.759 31.823 -0.905 0.000 0.662 14 V HN 0.069 nan 8.190 nan 0.000 0.455 15 F N 1.444 121.215 119.950 -0.298 0.000 2.102 15 F HA -0.195 4.314 4.527 -0.031 0.000 0.298 15 F C 2.452 178.231 175.800 -0.036 0.000 1.105 15 F CA 2.207 60.166 58.000 -0.068 0.000 1.239 15 F CB -0.449 38.604 39.000 0.088 0.000 0.991 15 F HN 0.047 nan 8.300 nan 0.000 0.474 16 K N 0.007 120.369 120.400 -0.062 0.000 2.074 16 K HA -0.289 4.013 4.320 -0.030 0.000 0.209 16 K C 2.148 178.639 176.600 -0.182 0.000 1.048 16 K CA 1.958 58.161 56.287 -0.139 0.000 0.926 16 K CB -0.302 32.168 32.500 -0.050 0.000 0.713 16 K HN 0.255 nan 8.250 nan 0.000 0.444 17 E N 0.643 120.741 120.200 -0.170 0.000 2.107 17 E HA -0.090 4.242 4.350 -0.030 0.000 0.191 17 E C 1.824 178.354 176.600 -0.118 0.000 0.982 17 E CA 1.102 57.418 56.400 -0.140 0.000 0.809 17 E CB -0.143 29.477 29.700 -0.134 0.000 0.756 17 E HN 0.395 nan 8.360 nan 0.000 0.459 18 L N 0.220 121.342 121.223 -0.168 0.000 2.201 18 L HA -0.085 4.237 4.340 -0.030 0.000 0.212 18 L C 2.376 179.249 176.870 0.006 0.000 1.105 18 L CA 1.059 55.879 54.840 -0.034 0.000 0.775 18 L CB -0.333 41.609 42.059 -0.195 0.000 0.913 18 L HN 0.085 nan 8.230 nan 0.000 0.440 19 K N -0.185 120.087 120.400 -0.213 0.000 2.152 19 K HA -0.152 4.150 4.320 -0.030 0.000 0.206 19 K C 2.024 178.542 176.600 -0.136 0.000 1.048 19 K CA 1.099 57.253 56.287 -0.221 0.000 0.933 19 K CB -0.157 32.124 32.500 -0.365 0.000 0.721 19 K HN 0.127 nan 8.250 nan 0.000 0.447 20 V N 0.716 120.525 119.914 -0.174 0.000 2.233 20 V HA -0.245 3.857 4.120 -0.030 0.000 0.247 20 V C 1.664 177.520 176.094 -0.396 0.000 1.050 20 V CA 1.699 63.815 62.300 -0.305 0.000 1.010 20 V CB -0.429 31.145 31.823 -0.414 0.000 0.637 20 V HN 0.400 nan 8.190 nan 0.000 0.444 21 H N -1.374 117.625 119.070 -0.117 0.000 2.520 21 H HA 0.260 4.798 4.556 -0.031 0.000 0.284 21 H C 0.319 175.380 175.328 -0.444 0.000 1.037 21 H CA 0.161 56.059 56.048 -0.248 0.000 1.168 21 H CB 0.202 29.785 29.762 -0.298 0.000 1.497 21 H HN 0.543 nan 8.280 nan 0.000 0.547 22 H N -0.157 118.969 119.070 0.094 0.000 2.651 22 H HA 0.349 4.888 4.556 -0.028 0.000 0.241 22 H C 0.454 175.827 175.328 0.075 0.000 1.225 22 H CA -0.291 55.824 56.048 0.112 0.000 0.942 22 H CB 0.394 30.258 29.762 0.169 0.000 1.996 22 H HN 0.193 nan 8.280 nan 0.000 0.600 23 A N 0.818 123.695 122.820 0.095 0.000 2.498 23 A HA 0.056 4.358 4.320 -0.030 0.000 0.239 23 A C 0.834 178.478 177.584 0.100 0.000 1.068 23 A CA 0.122 52.204 52.037 0.076 0.000 0.766 23 A CB -0.118 18.899 19.000 0.029 0.000 1.003 23 A HN 0.677 nan 8.150 nan 0.000 0.497 24 N N -0.395 118.366 118.700 0.102 0.000 2.693 24 N HA -0.174 4.548 4.740 -0.030 0.000 0.249 24 N C -0.499 175.081 175.510 0.116 0.000 1.119 24 N CA 1.933 55.045 53.050 0.103 0.000 0.717 24 N CB -0.896 37.638 38.487 0.079 0.000 1.071 24 N HN 0.853 nan 8.380 nan 0.000 0.555 25 E N -0.936 119.354 120.200 0.149 0.000 2.392 25 E HA 0.375 4.706 4.350 -0.030 0.000 0.269 25 E C -0.579 176.120 176.600 0.165 0.000 0.924 25 E CA -1.098 55.393 56.400 0.151 0.000 0.784 25 E CB 0.976 30.793 29.700 0.194 0.000 1.292 25 E HN 0.056 nan 8.360 nan 0.000 0.447 26 N N 0.900 119.681 118.700 0.135 0.000 2.453 26 N HA 0.245 4.967 4.740 -0.030 0.000 0.253 26 N C -0.548 175.103 175.510 0.236 0.000 1.252 26 N CA 0.488 53.628 53.050 0.150 0.000 0.917 26 N CB 0.555 39.097 38.487 0.091 0.000 1.117 26 N HN 0.365 nan 8.380 nan 0.000 0.442 27 I N 1.316 122.077 120.570 0.318 0.000 2.619 27 I HA 0.405 4.557 4.170 -0.030 0.000 0.292 27 I C -1.294 175.149 176.117 0.544 0.000 1.100 27 I CA -0.730 60.840 61.300 0.450 0.000 1.043 27 I CB 1.786 40.078 38.000 0.487 0.000 1.239 27 I HN 0.301 nan 8.210 nan 0.000 0.420 28 F N 8.580 128.815 119.950 0.476 0.000 2.670 28 F HA 0.538 5.040 4.527 -0.041 0.000 0.332 28 F C -1.755 174.399 175.800 0.590 0.000 1.179 28 F CA -0.566 57.647 58.000 0.355 0.000 1.076 28 F CB 1.113 40.282 39.000 0.281 0.000 1.322 28 F HN 0.372 nan 8.300 nan 0.000 0.515 29 Y N 2.442 122.601 120.300 -0.235 0.000 2.670 29 Y HA 0.633 5.164 4.550 -0.031 0.000 0.334 29 Y C -1.553 174.278 175.900 -0.116 0.000 1.185 29 Y CA -2.202 55.892 58.100 -0.009 0.000 1.053 29 Y CB 1.115 39.625 38.460 0.083 0.000 1.298 29 Y HN 0.666 nan 8.280 nan 0.000 0.459 30 C N 4.303 123.735 119.300 0.219 0.000 2.242 30 C HA 0.510 4.952 4.460 -0.030 0.000 0.317 30 C C -1.600 173.360 174.990 -0.051 0.000 1.087 30 C CA -2.259 56.639 59.018 -0.200 0.000 1.535 30 C CB -0.423 27.191 27.740 -0.210 0.000 1.893 30 C HN 0.770 nan 8.230 nan 0.000 0.426 31 P HA -0.152 nan 4.420 nan 0.000 0.215 31 P C 1.585 178.921 177.300 0.061 0.000 1.157 31 P CA 1.223 64.376 63.100 0.088 0.000 0.874 31 P CB 0.097 31.799 31.700 0.004 0.000 0.790 32 I N -0.387 120.147 120.570 -0.059 0.000 2.208 32 I HA -0.235 3.917 4.170 -0.030 0.000 0.245 32 I C 2.075 178.208 176.117 0.026 0.000 1.097 32 I CA 1.480 62.750 61.300 -0.050 0.000 1.363 32 I CB -1.076 36.851 38.000 -0.122 0.000 1.051 32 I HN -0.155 nan 8.210 nan 0.000 0.413 33 A N 0.147 123.007 122.820 0.067 0.000 1.930 33 A HA -0.132 4.170 4.320 -0.030 0.000 0.217 33 A C 2.324 179.993 177.584 0.142 0.000 1.175 33 A CA 1.765 53.898 52.037 0.161 0.000 0.627 33 A CB -0.913 18.225 19.000 0.230 0.000 0.815 33 A HN 0.480 nan 8.150 nan 0.000 0.443 34 I N -0.747 119.874 120.570 0.084 0.000 2.286 34 I HA -0.301 3.851 4.170 -0.030 0.000 0.248 34 I C 2.657 178.786 176.117 0.019 0.000 1.115 34 I CA 1.484 62.818 61.300 0.056 0.000 1.392 34 I CB -0.322 37.704 38.000 0.044 0.000 1.065 34 I HN 0.337 nan 8.210 nan 0.000 0.418 35 M N -0.409 119.159 119.600 -0.054 0.000 2.159 35 M HA -0.203 4.259 4.480 -0.030 0.000 0.263 35 M C 2.555 178.894 176.300 0.065 0.000 1.063 35 M CA 1.627 56.839 55.300 -0.147 0.000 1.110 35 M CB -0.421 32.057 32.600 -0.203 0.000 1.374 35 M HN 0.174 nan 8.290 nan 0.000 0.411 36 S N 0.270 116.031 115.700 0.102 0.000 2.368 36 S HA -0.096 4.356 4.470 -0.030 0.000 0.224 36 S C 1.995 176.660 174.600 0.109 0.000 1.029 36 S CA 1.353 59.662 58.200 0.181 0.000 0.988 36 S CB -0.153 63.190 63.200 0.239 0.000 0.838 36 S HN 0.491 nan 8.310 nan 0.000 0.462 37 A N 1.261 124.139 122.820 0.096 0.000 1.902 37 A HA 0.042 4.344 4.320 -0.030 0.000 0.217 37 A C 2.196 179.807 177.584 0.045 0.000 1.181 37 A CA 1.405 53.478 52.037 0.060 0.000 0.623 37 A CB -0.757 18.316 19.000 0.123 0.000 0.818 37 A HN 0.571 nan 8.150 nan 0.000 0.443 38 L N -0.957 120.315 121.223 0.083 0.000 2.109 38 L HA -0.128 4.194 4.340 -0.030 0.000 0.207 38 L C 3.061 180.063 176.870 0.221 0.000 1.086 38 L CA 0.829 55.739 54.840 0.118 0.000 0.760 38 L CB -0.460 41.621 42.059 0.037 0.000 0.910 38 L HN 0.435 nan 8.230 nan 0.000 0.437 39 A N -0.261 122.680 122.820 0.203 0.000 1.933 39 A HA -0.281 4.021 4.320 -0.030 0.000 0.218 39 A C 2.324 180.013 177.584 0.174 0.000 1.175 39 A CA 1.925 53.991 52.037 0.049 0.000 0.628 39 A CB -0.504 18.424 19.000 -0.120 0.000 0.814 39 A HN 0.422 nan 8.150 nan 0.000 0.444 40 M N -0.492 119.046 119.600 -0.103 0.000 2.117 40 M HA -0.120 4.342 4.480 -0.030 0.000 0.262 40 M C 1.882 178.212 176.300 0.050 0.000 1.065 40 M CA 1.777 56.889 55.300 -0.314 0.000 1.114 40 M CB -0.153 32.043 32.600 -0.672 0.000 1.361 40 M HN 0.211 nan 8.290 nan 0.000 0.408 41 V N -0.446 119.522 119.914 0.089 0.000 2.358 41 V HA -0.282 3.820 4.120 -0.030 0.000 0.246 41 V C 2.124 178.320 176.094 0.170 0.000 1.047 41 V CA 1.814 64.180 62.300 0.111 0.000 1.035 41 V CB -1.112 30.746 31.823 0.059 0.000 0.658 41 V HN 0.574 nan 8.190 nan 0.000 0.452 42 Y N 0.564 120.931 120.300 0.110 0.000 2.298 42 Y HA -0.253 4.278 4.550 -0.031 0.000 0.287 42 Y C 2.133 178.125 175.900 0.152 0.000 1.164 42 Y CA 1.380 59.571 58.100 0.152 0.000 1.229 42 Y CB -0.341 38.274 38.460 0.258 0.000 0.977 42 Y HN 0.174 nan 8.280 nan 0.000 0.538 43 L N -1.259 120.096 121.223 0.219 0.000 2.131 43 L HA -0.162 4.160 4.340 -0.030 0.000 0.210 43 L C 2.212 179.121 176.870 0.065 0.000 1.092 43 L CA 1.444 56.371 54.840 0.145 0.000 0.759 43 L CB -0.732 41.477 42.059 0.249 0.000 0.903 43 L HN 0.386 nan 8.230 nan 0.000 0.435 44 G N -1.202 107.608 108.800 0.016 0.000 3.453 44 G HA2 0.450 4.392 3.960 -0.030 0.000 0.263 44 G HA3 0.450 4.392 3.960 -0.030 0.000 0.263 44 G C 0.257 175.051 174.900 -0.176 0.000 1.060 44 G CA 0.294 45.291 45.100 -0.171 0.000 0.793 44 G HN 0.266 nan 8.290 nan 0.000 0.532 45 A N 0.522 123.257 122.820 -0.141 0.000 2.304 45 A HA 0.809 5.111 4.320 -0.030 0.000 0.301 45 A C -0.039 177.468 177.584 -0.128 0.000 1.132 45 A CA -0.294 51.671 52.037 -0.121 0.000 0.819 45 A CB 1.296 20.260 19.000 -0.060 0.000 1.094 45 A HN 0.082 nan 8.150 nan 0.000 0.492 46 K N 0.633 120.979 120.400 -0.091 0.000 2.378 46 K HA 0.429 4.731 4.320 -0.030 0.000 0.244 46 K C -0.259 176.315 176.600 -0.044 0.000 1.039 46 K CA -0.507 55.737 56.287 -0.072 0.000 0.863 46 K CB 0.983 33.445 32.500 -0.064 0.000 1.326 46 K HN 0.820 nan 8.250 nan 0.000 0.460 47 D N -0.081 120.301 120.400 -0.030 0.000 3.574 47 D HA -0.276 4.346 4.640 -0.030 0.000 0.153 47 D C 1.134 177.432 176.300 -0.002 0.000 0.965 47 D CA 2.338 56.329 54.000 -0.014 0.000 1.047 47 D CB -1.182 39.608 40.800 -0.016 0.000 0.492 47 D HN 0.581 nan 8.370 nan 0.000 0.492 48 S N -0.812 114.887 115.700 -0.003 0.000 2.428 48 S HA -0.079 4.373 4.470 -0.030 0.000 0.230 48 S C 1.848 176.449 174.600 0.003 0.000 1.014 48 S CA 2.156 60.359 58.200 0.004 0.000 0.957 48 S CB -0.340 62.861 63.200 0.002 0.000 0.784 48 S HN 0.489 nan 8.310 nan 0.000 0.499 49 T N 2.216 116.762 114.554 -0.013 0.000 2.684 49 T HA -0.093 4.239 4.350 -0.030 0.000 0.267 49 T C 1.904 176.612 174.700 0.013 0.000 1.036 49 T CA 1.626 63.709 62.100 -0.029 0.000 1.148 49 T CB -0.313 68.521 68.868 -0.056 0.000 0.863 49 T HN 0.477 nan 8.240 nan 0.000 0.436 50 R N 0.497 121.014 120.500 0.028 0.000 2.075 50 R HA -0.113 4.208 4.340 -0.030 0.000 0.232 50 R C 2.773 179.194 176.300 0.202 0.000 1.126 50 R CA 1.838 58.002 56.100 0.107 0.000 0.963 50 R CB -0.477 29.808 30.300 -0.024 0.000 0.858 50 R HN 0.576 nan 8.270 nan 0.000 0.435 51 T N -1.406 113.212 114.554 0.106 0.000 2.746 51 T HA -0.166 4.166 4.350 -0.030 0.000 0.267 51 T C 1.829 176.564 174.700 0.059 0.000 1.039 51 T CA 1.259 63.416 62.100 0.094 0.000 1.142 51 T CB -0.249 68.649 68.868 0.050 0.000 0.866 51 T HN 0.363 nan 8.240 nan 0.000 0.444 52 Q N 0.559 120.379 119.800 0.035 0.000 2.084 52 Q HA 0.060 4.381 4.340 -0.030 0.000 0.202 52 Q C 2.460 178.441 176.000 -0.031 0.000 0.978 52 Q CA 1.531 57.335 55.803 0.002 0.000 0.844 52 Q CB -0.420 28.318 28.738 0.000 0.000 0.898 52 Q HN 0.584 nan 8.270 nan 0.000 0.426 53 I N 1.174 121.740 120.570 -0.007 0.000 2.142 53 I HA -0.295 3.857 4.170 -0.030 0.000 0.240 53 I C 2.461 178.402 176.117 -0.294 0.000 1.078 53 I CA 0.997 62.240 61.300 -0.095 0.000 1.343 53 I CB -0.526 37.520 38.000 0.075 0.000 1.046 53 I HN 0.360 nan 8.210 nan 0.000 0.405 54 N N 1.643 120.252 118.700 -0.151 0.000 2.104 54 N HA -0.275 4.447 4.740 -0.030 0.000 0.190 54 N C 1.923 177.270 175.510 -0.273 0.000 1.024 54 N CA 1.680 54.566 53.050 -0.273 0.000 0.853 54 N CB -0.002 38.529 38.487 0.074 0.000 1.008 54 N HN 0.344 nan 8.380 nan 0.000 0.424 55 K N 0.462 120.775 120.400 -0.146 0.000 2.025 55 K HA -0.040 4.261 4.320 -0.030 0.000 0.207 55 K C 2.007 178.514 176.600 -0.155 0.000 1.049 55 K CA 1.006 57.222 56.287 -0.118 0.000 0.933 55 K CB 0.071 32.539 32.500 -0.054 0.000 0.714 55 K HN -0.016 nan 8.250 nan 0.000 0.438 56 V N 0.632 120.447 119.914 -0.166 0.000 2.453 56 V HA -0.145 3.957 4.120 -0.030 0.000 0.247 56 V C 2.038 178.016 176.094 -0.194 0.000 1.048 56 V CA 1.285 63.512 62.300 -0.122 0.000 1.049 56 V CB 0.361 32.152 31.823 -0.054 0.000 0.672 56 V HN 0.179 nan 8.190 nan 0.000 0.457 57 V N -1.435 118.157 119.914 -0.537 0.000 3.506 57 V HA 0.177 4.278 4.120 -0.030 0.000 0.263 57 V C 1.115 176.668 176.094 -0.901 0.000 1.203 57 V CA 0.175 61.895 62.300 -0.966 0.000 1.133 57 V CB -0.867 29.975 31.823 -1.636 0.000 0.802 57 V HN 0.589 nan 8.190 nan 0.000 0.459 58 R N -0.804 119.298 120.500 -0.664 0.000 3.152 58 R HA -0.209 4.113 4.340 -0.030 0.000 0.252 58 R C 0.525 176.546 176.300 -0.464 0.000 0.930 58 R CA 0.315 56.148 56.100 -0.444 0.000 0.642 58 R CB -1.960 28.178 30.300 -0.271 0.000 1.205 58 R HN 0.497 nan 8.270 nan 0.000 0.452 59 F N 0.001 119.634 119.950 -0.530 0.000 2.569 59 F HA -0.134 4.374 4.527 -0.032 0.000 0.295 59 F C 2.218 177.795 175.800 -0.372 0.000 1.115 59 F CA -0.042 57.501 58.000 -0.762 0.000 1.450 59 F CB 0.027 38.441 39.000 -0.978 0.000 1.107 59 F HN 0.407 nan 8.300 nan 0.000 0.563 60 D N 1.445 121.819 120.400 -0.043 0.000 2.689 60 D HA -0.397 4.225 4.640 -0.030 0.000 0.420 60 D C 1.432 177.766 176.300 0.057 0.000 1.128 60 D CA 1.876 55.890 54.000 0.023 0.000 1.294 60 D CB -0.941 39.847 40.800 -0.021 0.000 1.419 60 D HN 0.191 nan 8.370 nan 0.000 0.505 61 K N -0.185 120.227 120.400 0.020 0.000 2.551 61 K HA 0.104 4.405 4.320 -0.030 0.000 0.192 61 K C 0.150 176.781 176.600 0.052 0.000 1.027 61 K CA -0.208 56.101 56.287 0.037 0.000 1.059 61 K CB -0.269 32.241 32.500 0.016 0.000 0.831 61 K HN 0.257 nan 8.250 nan 0.000 0.508 62 L N 2.814 124.070 121.223 0.055 0.000 2.416 62 L HA 0.178 4.500 4.340 -0.030 0.000 0.272 62 L C -2.133 174.877 176.870 0.234 0.000 1.161 62 L CA -2.101 52.796 54.840 0.096 0.000 0.845 62 L CB 0.428 42.469 42.059 -0.031 0.000 1.119 62 L HN -0.077 nan 8.230 nan 0.000 0.464 63 P HA 0.014 nan 4.420 nan 0.000 0.261 63 P C 0.727 178.128 177.300 0.168 0.000 1.183 63 P CA 0.813 63.994 63.100 0.135 0.000 0.761 63 P CB 0.722 32.471 31.700 0.082 0.000 0.785 64 G N 1.558 110.400 108.800 0.071 0.000 2.195 64 G HA2 -0.237 3.704 3.960 -0.030 0.000 0.246 64 G HA3 -0.237 3.704 3.960 -0.030 0.000 0.246 64 G C -0.104 174.670 174.900 -0.210 0.000 0.984 64 G CA -0.533 44.518 45.100 -0.082 0.000 0.633 64 G HN 0.411 nan 8.290 nan 0.000 0.525 65 F N 0.669 120.661 119.950 0.070 0.000 2.507 65 F HA 0.683 5.191 4.527 -0.033 0.000 0.327 65 F C 0.889 176.756 175.800 0.112 0.000 1.068 65 F CA 0.325 58.383 58.000 0.096 0.000 0.965 65 F CB 2.266 41.249 39.000 -0.028 0.000 1.192 65 F HN 0.900 nan 8.300 nan 0.000 0.476 66 G N 1.456 110.448 108.800 0.320 0.000 2.484 66 G HA2 0.025 3.967 3.960 -0.030 0.000 0.685 66 G HA3 0.025 3.967 3.960 -0.030 0.000 0.685 66 G C -1.146 173.829 174.900 0.126 0.000 1.294 66 G CA -0.969 44.259 45.100 0.212 0.000 0.879 66 G HN 0.825 nan 8.290 nan 0.000 0.646 70 E N 1.391 121.559 120.200 -0.053 0.000 2.153 70 E HA -0.052 4.280 4.350 -0.030 0.000 0.194 70 E C 1.952 178.500 176.600 -0.086 0.000 0.988 70 E CA 1.235 57.578 56.400 -0.094 0.000 0.811 70 E CB -0.156 29.525 29.700 -0.031 0.000 0.746 70 E HN 0.580 nan 8.360 nan 0.000 0.466 71 A N 0.902 123.689 122.820 -0.054 0.000 2.186 71 A HA -0.217 4.084 4.320 -0.030 0.000 0.219 71 A C 1.622 179.173 177.584 -0.054 0.000 1.159 71 A CA 1.135 53.144 52.037 -0.046 0.000 0.680 71 A CB -0.238 18.744 19.000 -0.031 0.000 0.787 71 A HN 0.217 nan 8.150 nan 0.000 0.467 72 Q N -1.272 118.485 119.800 -0.070 0.000 2.204 72 Q HA 0.158 4.480 4.340 -0.030 0.000 0.209 72 Q C 0.064 176.005 176.000 -0.099 0.000 0.861 72 Q CA -0.607 55.152 55.803 -0.074 0.000 0.971 72 Q CB 0.074 28.770 28.738 -0.070 0.000 1.095 72 Q HN 0.589 nan 8.270 nan 0.000 0.486 73 c N -0.116 118.416 118.600 -0.114 0.000 2.642 73 c HA 0.321 4.872 4.570 -0.030 0.000 0.420 73 c C 1.736 175.760 174.090 -0.111 0.000 1.349 73 c CA 1.653 57.897 56.329 -0.142 0.000 1.821 73 c CB -0.614 41.807 42.510 -0.147 0.000 2.637 73 c HN 0.918 nan 8.230 nan 0.000 0.605 74 G N 3.772 112.498 108.800 -0.123 0.000 2.376 74 G HA2 -0.128 3.814 3.960 -0.030 0.000 0.208 74 G HA3 -0.128 3.814 3.960 -0.030 0.000 0.208 74 G C 0.293 175.139 174.900 -0.090 0.000 1.032 74 G CA 0.579 45.619 45.100 -0.100 0.000 0.641 74 G HN 1.237 nan 8.290 nan 0.000 0.503 75 T N -0.849 113.651 114.554 -0.089 0.000 2.858 75 T HA 0.661 4.992 4.350 -0.030 0.000 0.285 75 T C 0.116 174.762 174.700 -0.090 0.000 1.052 75 T CA 1.167 63.220 62.100 -0.078 0.000 1.009 75 T CB 1.398 70.230 68.868 -0.061 0.000 1.241 75 T HN 2.127 nan 8.240 nan 0.000 0.542 76 S N 0.315 115.968 115.700 -0.078 0.000 3.232 76 S HA -0.112 4.340 4.470 -0.030 0.000 0.706 76 S C 0.270 174.810 174.600 -0.100 0.000 0.765 76 S CA 0.251 58.403 58.200 -0.081 0.000 1.402 76 S CB -1.099 62.052 63.200 -0.081 0.000 1.062 76 S HN 0.923 nan 8.310 nan 0.000 0.744 77 V N 5.890 125.752 119.914 -0.087 0.000 3.513 77 V HA 0.081 4.183 4.120 -0.030 0.000 0.311 77 V C 1.597 177.633 176.094 -0.096 0.000 1.218 77 V CA 0.792 63.035 62.300 -0.095 0.000 1.266 77 V CB -0.748 31.031 31.823 -0.073 0.000 1.074 77 V HN 0.769 nan 8.190 nan 0.000 0.421 78 N N -0.690 117.949 118.700 -0.102 0.000 2.332 78 N HA 0.090 4.812 4.740 -0.030 0.000 0.190 78 N C 0.584 176.014 175.510 -0.133 0.000 1.117 78 N CA 0.174 53.168 53.050 -0.094 0.000 0.883 78 N CB 0.986 39.432 38.487 -0.069 0.000 1.089 78 N HN 0.361 nan 8.380 nan 0.000 0.480 79 V N 2.906 122.709 119.914 -0.186 0.000 2.493 79 V HA -0.041 4.060 4.120 -0.030 0.000 0.292 79 V C 0.721 176.617 176.094 -0.329 0.000 1.016 79 V CA 0.452 62.580 62.300 -0.287 0.000 1.097 79 V CB -0.949 30.659 31.823 -0.358 0.000 0.947 79 V HN 0.562 nan 8.190 nan 0.000 0.479 80 H N 2.151 120.858 119.070 -0.605 0.000 2.921 80 H HA -0.242 4.295 4.556 -0.032 0.000 0.281 80 H C 1.992 177.126 175.328 -0.324 0.000 1.165 80 H CA 0.244 55.767 56.048 -0.875 0.000 1.151 80 H CB -0.980 28.361 29.762 -0.701 0.000 1.311 80 H HN 0.939 nan 8.280 nan 0.000 0.361 81 S N -0.128 115.507 115.700 -0.108 0.000 2.380 81 S HA -0.271 4.180 4.470 -0.030 0.000 0.229 81 S C 2.332 176.938 174.600 0.010 0.000 1.043 81 S CA 1.625 59.796 58.200 -0.049 0.000 1.038 81 S CB -0.417 62.757 63.200 -0.044 0.000 0.872 81 S HN 0.616 nan 8.310 nan 0.000 0.456 82 S N 1.470 117.218 115.700 0.081 0.000 2.419 82 S HA -0.009 4.442 4.470 -0.030 0.000 0.235 82 S C 1.712 176.346 174.600 0.057 0.000 1.019 82 S CA 1.084 59.333 58.200 0.083 0.000 0.982 82 S CB -0.572 62.705 63.200 0.127 0.000 0.789 82 S HN 0.432 nan 8.310 nan 0.000 0.490 83 L N 1.320 122.615 121.223 0.120 0.000 2.262 83 L HA 0.381 4.703 4.340 -0.030 0.000 0.197 83 L C 2.529 179.411 176.870 0.019 0.000 1.073 83 L CA 1.076 55.962 54.840 0.077 0.000 0.800 83 L CB -0.698 41.471 42.059 0.184 0.000 0.987 83 L HN 0.079 nan 8.230 nan 0.000 0.470 84 R N 0.024 120.531 120.500 0.011 0.000 2.105 84 R HA -0.161 4.161 4.340 -0.030 0.000 0.239 84 R C 1.726 177.985 176.300 -0.068 0.000 1.135 84 R CA 1.544 57.608 56.100 -0.060 0.000 0.967 84 R CB -0.523 29.691 30.300 -0.144 0.000 0.861 84 R HN 0.450 nan 8.270 nan 0.000 0.442 85 D N 0.627 120.991 120.400 -0.061 0.000 2.144 85 D HA -0.130 4.491 4.640 -0.030 0.000 0.199 85 D C 1.912 178.154 176.300 -0.096 0.000 0.984 85 D CA 1.096 55.058 54.000 -0.063 0.000 0.834 85 D CB -0.111 40.661 40.800 -0.046 0.000 0.955 85 D HN 0.261 nan 8.370 nan 0.000 0.465 86 I N 0.213 120.692 120.570 -0.151 0.000 2.233 86 I HA -0.182 3.970 4.170 -0.030 0.000 0.243 86 I C 2.386 178.373 176.117 -0.216 0.000 1.093 86 I CA 0.510 61.642 61.300 -0.280 0.000 1.380 86 I CB -0.065 37.709 38.000 -0.376 0.000 1.067 86 I HN -0.059 nan 8.210 nan 0.000 0.413 87 L N 0.555 121.698 121.223 -0.133 0.000 2.056 87 L HA -0.205 4.117 4.340 -0.030 0.000 0.207 87 L C 2.291 179.147 176.870 -0.024 0.000 1.078 87 L CA 1.208 56.005 54.840 -0.072 0.000 0.749 87 L CB -0.652 41.428 42.059 0.034 0.000 0.901 87 L HN 0.290 nan 8.230 nan 0.000 0.433 88 N N -0.357 118.325 118.700 -0.029 0.000 2.120 88 N HA -0.246 4.476 4.740 -0.030 0.000 0.188 88 N C 1.757 177.272 175.510 0.009 0.000 1.024 88 N CA 1.194 54.239 53.050 -0.008 0.000 0.852 88 N CB -0.244 38.224 38.487 -0.033 0.000 1.003 88 N HN 0.435 nan 8.380 nan 0.000 0.424 89 Q N 0.819 120.615 119.800 -0.008 0.000 2.016 89 Q HA -0.071 4.251 4.340 -0.030 0.000 0.200 89 Q C 2.038 178.087 176.000 0.082 0.000 0.978 89 Q CA 1.247 57.071 55.803 0.036 0.000 0.833 89 Q CB -0.063 28.703 28.738 0.046 0.000 0.895 89 Q HN 0.561 nan 8.270 nan 0.000 0.427 90 I N -0.982 119.595 120.570 0.013 0.000 3.001 90 I HA -0.025 4.126 4.170 -0.030 0.000 0.268 90 I C 1.585 177.821 176.117 0.199 0.000 1.267 90 I CA 1.304 62.642 61.300 0.063 0.000 1.472 90 I CB -0.351 37.419 38.000 -0.382 0.000 1.089 90 I HN 0.092 nan 8.210 nan 0.000 0.468 91 T N -2.133 112.527 114.554 0.176 0.000 3.081 91 T HA 0.221 4.553 4.350 -0.030 0.000 0.250 91 T C 0.786 175.591 174.700 0.175 0.000 1.100 91 T CA -0.197 62.070 62.100 0.278 0.000 1.038 91 T CB -0.202 68.818 68.868 0.252 0.000 0.962 91 T HN 0.301 nan 8.240 nan 0.000 0.516 92 K N 2.940 123.411 120.400 0.118 0.000 2.202 92 K HA 0.315 4.616 4.320 -0.030 0.000 0.264 92 K C -2.362 174.250 176.600 0.019 0.000 1.010 92 K CA -1.875 54.447 56.287 0.060 0.000 0.940 92 K CB 0.303 32.826 32.500 0.038 0.000 0.983 92 K HN 0.193 nan 8.250 nan 0.000 0.475 93 P HA 0.032 nan 4.420 nan 0.000 0.271 93 P C -1.356 175.885 177.300 -0.099 0.000 1.216 93 P CA -0.181 62.894 63.100 -0.042 0.000 0.776 93 P CB 0.566 32.253 31.700 -0.022 0.000 0.881 94 N N -0.110 118.490 118.700 -0.167 0.000 3.020 94 N HA 0.208 4.930 4.740 -0.030 0.000 0.248 94 N C -0.189 175.216 175.510 -0.175 0.000 1.480 94 N CA -0.736 52.197 53.050 -0.196 0.000 0.874 94 N CB 0.257 38.551 38.487 -0.322 0.000 1.433 94 N HN 0.203 nan 8.380 nan 0.000 0.530 95 D N -0.666 119.657 120.400 -0.128 0.000 2.339 95 D HA 0.008 4.629 4.640 -0.030 0.000 0.217 95 D C 0.992 177.253 176.300 -0.064 0.000 1.050 95 D CA 0.382 54.335 54.000 -0.078 0.000 0.856 95 D CB -0.078 40.700 40.800 -0.038 0.000 0.922 95 D HN 0.428 nan 8.370 nan 0.000 0.518 96 V N -3.187 116.664 119.914 -0.104 0.000 3.562 96 V HA 0.370 4.472 4.120 -0.030 0.000 0.270 96 V C 0.012 176.136 176.094 0.051 0.000 1.418 96 V CA -0.052 62.252 62.300 0.006 0.000 1.033 96 V CB -0.906 30.987 31.823 0.117 0.000 0.820 96 V HN 0.168 nan 8.190 nan 0.000 0.441 97 Y N -1.605 118.686 120.300 -0.015 0.000 2.670 97 Y HA 0.847 5.370 4.550 -0.044 0.000 0.334 97 Y C -0.866 175.017 175.900 -0.027 0.000 1.185 97 Y CA -1.038 57.011 58.100 -0.085 0.000 1.053 97 Y CB 1.251 39.700 38.460 -0.019 0.000 1.298 97 Y HN -0.087 nan 8.280 nan 0.000 0.459 98 S N 1.513 117.312 115.700 0.164 0.000 2.614 98 S HA 0.689 5.141 4.470 -0.030 0.000 0.288 98 S C -2.263 172.578 174.600 0.402 0.000 1.137 98 S CA -0.489 57.815 58.200 0.174 0.000 0.992 98 S CB 0.530 63.736 63.200 0.011 0.000 1.026 98 S HN 0.738 nan 8.310 nan 0.000 0.486 99 F N 4.121 124.269 119.950 0.329 0.000 2.716 99 F HA 0.557 5.071 4.527 -0.023 0.000 0.354 99 F C -0.575 175.369 175.800 0.239 0.000 1.168 99 F CA -0.199 58.035 58.000 0.390 0.000 1.045 99 F CB 1.375 40.655 39.000 0.467 0.000 1.311 99 F HN 0.454 nan 8.300 nan 0.000 0.477 100 S N 6.588 122.259 115.700 -0.048 0.000 2.429 100 S HA 0.598 5.050 4.470 -0.030 0.000 0.302 100 S C -1.128 173.370 174.600 -0.170 0.000 1.115 100 S CA -0.501 57.670 58.200 -0.048 0.000 1.095 100 S CB 1.327 64.492 63.200 -0.058 0.000 0.987 100 S HN 0.609 nan 8.310 nan 0.000 0.474 101 L N 3.644 124.847 121.223 -0.033 0.000 2.333 101 L HA 0.801 5.122 4.340 -0.030 0.000 0.280 101 L C -0.573 176.324 176.870 0.045 0.000 1.004 101 L CA -0.473 54.368 54.840 0.003 0.000 0.820 101 L CB 1.167 43.331 42.059 0.174 0.000 1.247 101 L HN 0.655 nan 8.230 nan 0.000 0.416 102 A N 3.616 126.444 122.820 0.014 0.000 2.536 102 A HA 0.703 5.004 4.320 -0.030 0.000 0.329 102 A C -0.582 177.178 177.584 0.292 0.000 1.321 102 A CA -0.328 51.704 52.037 -0.008 0.000 0.804 102 A CB 0.555 19.322 19.000 -0.388 0.000 1.126 102 A HN 0.632 nan 8.150 nan 0.000 0.480 103 S N 2.006 117.966 115.700 0.433 0.000 2.561 103 S HA 0.816 5.268 4.470 -0.030 0.000 0.303 103 S C -0.471 174.325 174.600 0.326 0.000 1.110 103 S CA -0.614 57.803 58.200 0.362 0.000 1.034 103 S CB 0.812 64.170 63.200 0.263 0.000 1.010 103 S HN 0.905 nan 8.310 nan 0.000 0.482 104 R N 3.920 124.566 120.500 0.244 0.000 2.634 104 R HA 0.442 4.764 4.340 -0.030 0.000 0.263 104 R C -2.107 174.214 176.300 0.034 0.000 1.060 104 R CA -0.652 55.460 56.100 0.020 0.000 0.898 104 R CB 0.877 31.005 30.300 -0.286 0.000 1.253 104 R HN 0.612 nan 8.270 nan 0.000 0.461 105 L N 3.985 125.162 121.223 -0.078 0.000 2.287 105 L HA 0.461 4.783 4.340 -0.030 0.000 0.287 105 L C -1.166 175.645 176.870 -0.098 0.000 1.022 105 L CA -0.707 54.137 54.840 0.007 0.000 0.814 105 L CB 1.128 43.200 42.059 0.022 0.000 1.217 105 L HN 0.596 nan 8.230 nan 0.000 0.420 106 Y N 2.611 122.954 120.300 0.072 0.000 2.335 106 Y HA 0.563 5.092 4.550 -0.035 0.000 0.339 106 Y C 0.440 176.445 175.900 0.174 0.000 0.987 106 Y CA -0.426 57.725 58.100 0.084 0.000 1.140 106 Y CB 1.727 40.283 38.460 0.160 0.000 1.173 106 Y HN 0.558 nan 8.280 nan 0.000 0.486 107 A N 3.196 126.126 122.820 0.182 0.000 2.342 107 A HA 0.446 4.748 4.320 -0.030 0.000 0.323 107 A C -0.377 177.321 177.584 0.191 0.000 1.125 107 A CA -0.896 51.244 52.037 0.171 0.000 0.785 107 A CB 0.860 19.878 19.000 0.029 0.000 1.221 107 A HN 0.614 nan 8.150 nan 0.000 0.463 108 E N 1.333 121.755 120.200 0.369 0.000 2.502 108 E HA -0.087 4.245 4.350 -0.030 0.000 0.261 108 E C 1.226 177.985 176.600 0.264 0.000 0.974 108 E CA 0.643 57.270 56.400 0.377 0.000 0.936 108 E CB 0.611 30.721 29.700 0.683 0.000 0.926 108 E HN 0.817 nan 8.360 nan 0.000 0.459 109 E N 5.036 125.289 120.200 0.089 0.000 2.110 109 E HA -0.226 4.106 4.350 -0.030 0.000 0.193 109 E C 1.031 177.679 176.600 0.079 0.000 0.988 109 E CA 0.645 57.080 56.400 0.058 0.000 0.804 109 E CB -0.033 29.665 29.700 -0.003 0.000 0.745 109 E HN 0.252 nan 8.360 nan 0.000 0.458 110 R N 0.266 120.804 120.500 0.063 0.000 2.303 110 R HA -0.044 4.278 4.340 -0.030 0.000 0.225 110 R C -0.021 176.240 176.300 -0.066 0.000 1.114 110 R CA 0.577 56.660 56.100 -0.027 0.000 1.007 110 R CB -0.945 29.300 30.300 -0.092 0.000 0.861 110 R HN 0.362 nan 8.270 nan 0.000 0.471 111 Y N 2.808 123.124 120.300 0.027 0.000 2.477 111 Y HA 0.191 4.724 4.550 -0.030 0.000 0.349 111 Y C -1.610 174.296 175.900 0.010 0.000 0.977 111 Y CA -2.750 55.362 58.100 0.021 0.000 1.214 111 Y CB 0.655 39.133 38.460 0.031 0.000 1.124 111 Y HN -0.043 nan 8.280 nan 0.000 0.521 112 P HA 0.013 nan 4.420 nan 0.000 0.266 112 P C -0.360 176.992 177.300 0.085 0.000 1.215 112 P CA 0.166 63.312 63.100 0.076 0.000 0.763 112 P CB 0.897 32.621 31.700 0.041 0.000 0.806 113 I N 4.479 125.092 120.570 0.072 0.000 2.441 113 I HA 0.146 4.298 4.170 -0.030 0.000 0.287 113 I C 1.195 177.347 176.117 0.059 0.000 1.049 113 I CA -0.986 60.355 61.300 0.067 0.000 1.381 113 I CB 0.629 38.679 38.000 0.083 0.000 1.409 113 I HN 0.385 nan 8.210 nan 0.000 0.523 114 L N 9.795 131.047 121.223 0.050 0.000 2.500 114 L HA 0.121 4.443 4.340 -0.030 0.000 0.272 114 L C -1.016 175.904 176.870 0.083 0.000 1.149 114 L CA -0.944 53.925 54.840 0.049 0.000 0.897 114 L CB 0.634 42.706 42.059 0.022 0.000 1.178 114 L HN 0.412 nan 8.230 nan 0.000 0.473 115 P HA -0.259 nan 4.420 nan 0.000 0.217 115 P C 0.931 178.256 177.300 0.041 0.000 1.148 115 P CA 1.370 64.494 63.100 0.040 0.000 0.828 115 P CB 0.161 31.873 31.700 0.020 0.000 0.783 116 E N -1.206 119.024 120.200 0.050 0.000 2.150 116 E HA -0.205 4.126 4.350 -0.030 0.000 0.193 116 E C 2.007 178.650 176.600 0.071 0.000 0.985 116 E CA 0.526 56.951 56.400 0.041 0.000 0.814 116 E CB -0.398 29.323 29.700 0.034 0.000 0.752 116 E HN 0.144 nan 8.360 nan 0.000 0.466 117 Y N 1.278 121.560 120.300 -0.031 0.000 2.153 117 Y HA -0.141 4.391 4.550 -0.030 0.000 0.289 117 Y C 2.075 177.957 175.900 -0.029 0.000 1.127 117 Y CA 1.471 59.551 58.100 -0.033 0.000 1.131 117 Y CB -0.415 38.025 38.460 -0.034 0.000 0.995 117 Y HN -0.009 nan 8.280 nan 0.000 0.505 118 L N 0.078 121.306 121.223 0.008 0.000 2.021 118 L HA -0.335 3.987 4.340 -0.030 0.000 0.215 118 L C 2.578 179.368 176.870 -0.132 0.000 1.074 118 L CA 2.057 56.845 54.840 -0.086 0.000 0.760 118 L CB -0.714 41.337 42.059 -0.013 0.000 0.889 118 L HN 0.294 nan 8.230 nan 0.000 0.433 119 Q N -0.428 119.320 119.800 -0.086 0.000 2.084 119 Q HA -0.231 4.090 4.340 -0.030 0.000 0.202 119 Q C 2.346 178.272 176.000 -0.123 0.000 0.978 119 Q CA 2.299 58.051 55.803 -0.085 0.000 0.844 119 Q CB -0.853 27.852 28.738 -0.056 0.000 0.898 119 Q HN 0.570 nan 8.270 nan 0.000 0.426 120 c N -0.624 117.881 118.600 -0.159 0.000 2.386 120 c HA -0.161 4.391 4.570 -0.030 0.000 0.279 120 c C 2.669 176.633 174.090 -0.210 0.000 1.208 120 c CA 1.804 58.019 56.329 -0.191 0.000 1.747 120 c CB -1.386 41.000 42.510 -0.207 0.000 2.046 120 c HN 0.599 nan 8.230 nan 0.000 0.453 121 V N 0.632 120.343 119.914 -0.339 0.000 2.407 121 V HA -0.128 3.973 4.120 -0.030 0.000 0.248 121 V C 2.602 178.649 176.094 -0.079 0.000 1.055 121 V CA 2.465 64.651 62.300 -0.189 0.000 1.049 121 V CB -1.137 30.469 31.823 -0.361 0.000 0.662 121 V HN 0.600 nan 8.190 nan 0.000 0.455 122 K N 0.928 121.257 120.400 -0.119 0.000 2.152 122 K HA -0.257 4.045 4.320 -0.030 0.000 0.206 122 K C 2.161 178.716 176.600 -0.076 0.000 1.048 122 K CA 2.402 58.641 56.287 -0.080 0.000 0.933 122 K CB -0.168 32.285 32.500 -0.078 0.000 0.721 122 K HN 0.726 nan 8.250 nan 0.000 0.447 123 E N -0.061 120.079 120.200 -0.100 0.000 2.276 123 E HA 0.029 4.361 4.350 -0.030 0.000 0.193 123 E C 1.786 178.286 176.600 -0.167 0.000 0.983 123 E CA 0.606 56.938 56.400 -0.115 0.000 0.861 123 E CB 0.111 29.742 29.700 -0.115 0.000 0.817 123 E HN 0.335 nan 8.360 nan 0.000 0.485 124 L N -0.927 120.166 121.223 -0.216 0.000 2.537 124 L HA 0.285 4.607 4.340 -0.030 0.000 0.224 124 L C -0.170 176.269 176.870 -0.719 0.000 1.065 124 L CA -0.056 54.511 54.840 -0.455 0.000 0.860 124 L CB 0.313 42.050 42.059 -0.536 0.000 1.086 124 L HN -0.018 nan 8.230 nan 0.000 0.482 125 Y N -1.255 119.003 120.300 -0.070 0.000 2.536 125 Y HA 0.406 4.936 4.550 -0.034 0.000 0.347 125 Y C 0.945 176.836 175.900 -0.014 0.000 1.000 125 Y CA -0.992 57.093 58.100 -0.025 0.000 1.051 125 Y CB 1.541 39.986 38.460 -0.025 0.000 1.259 125 Y HN -0.235 nan 8.280 nan 0.000 0.468 126 R N 0.890 121.488 120.500 0.163 0.000 2.041 126 R HA 0.033 4.355 4.340 -0.030 0.000 0.221 126 R C 2.166 178.545 176.300 0.132 0.000 1.196 126 R CA 0.938 57.114 56.100 0.126 0.000 0.969 126 R CB -0.751 29.638 30.300 0.147 0.000 0.858 126 R HN 0.980 nan 8.270 nan 0.000 0.444 127 G N 0.430 109.349 108.800 0.199 0.000 2.514 127 G HA2 -0.119 3.822 3.960 -0.030 0.000 0.217 127 G HA3 -0.119 3.822 3.960 -0.030 0.000 0.217 127 G C 0.934 175.805 174.900 -0.048 0.000 1.198 127 G CA 1.258 46.445 45.100 0.145 0.000 0.780 127 G HN 0.663 nan 8.290 nan 0.000 0.565 128 G N -0.279 108.523 108.800 0.003 0.000 2.583 128 G HA2 -0.191 3.751 3.960 -0.030 0.000 0.292 128 G HA3 -0.191 3.751 3.960 -0.030 0.000 0.292 128 G C -0.103 174.701 174.900 -0.160 0.000 1.203 128 G CA 0.258 45.316 45.100 -0.069 0.000 0.987 128 G HN 1.184 nan 8.290 nan 0.000 0.554 129 L N 0.963 122.083 121.223 -0.171 0.000 2.346 129 L HA 0.925 5.246 4.340 -0.030 0.000 0.276 129 L C -0.739 175.975 176.870 -0.260 0.000 1.006 129 L CA -0.515 54.222 54.840 -0.172 0.000 0.817 129 L CB 1.609 43.658 42.059 -0.017 0.000 1.272 129 L HN 0.910 nan 8.230 nan 0.000 0.421 130 E N 6.633 126.604 120.200 -0.381 0.000 2.263 130 E HA 0.594 4.926 4.350 -0.030 0.000 0.268 130 E C -2.706 173.750 176.600 -0.239 0.000 0.884 130 E CA -1.908 54.250 56.400 -0.403 0.000 0.766 130 E CB 2.339 31.575 29.700 -0.772 0.000 1.196 130 E HN 0.400 nan 8.360 nan 0.000 0.416 131 P HA 0.360 nan 4.420 nan 0.000 0.277 131 P C -0.692 176.566 177.300 -0.070 0.000 1.240 131 P CA -0.353 62.711 63.100 -0.059 0.000 0.798 131 P CB 1.319 32.998 31.700 -0.036 0.000 0.979 132 I N 0.897 121.387 120.570 -0.133 0.000 3.021 132 I HA 0.305 4.457 4.170 -0.030 0.000 0.305 132 I C -1.460 174.439 176.117 -0.364 0.000 1.434 132 I CA -0.971 60.178 61.300 -0.252 0.000 0.969 132 I CB 2.559 40.357 38.000 -0.336 0.000 1.328 132 I HN 0.166 nan 8.210 nan 0.000 0.486 133 N N 3.902 122.421 118.700 -0.302 0.000 2.589 133 N HA 0.343 5.065 4.740 -0.030 0.000 0.232 133 N C -0.497 174.922 175.510 -0.153 0.000 1.015 133 N CA -0.130 52.811 53.050 -0.182 0.000 0.931 133 N CB 0.294 38.738 38.487 -0.070 0.000 1.150 133 N HN 0.429 nan 8.380 nan 0.000 0.512 134 F N 0.829 120.815 119.950 0.061 0.000 2.387 134 F HA 0.140 4.648 4.527 -0.032 0.000 0.294 134 F C 2.207 178.032 175.800 0.042 0.000 1.093 134 F CA 0.249 58.279 58.000 0.050 0.000 1.420 134 F CB -0.249 38.791 39.000 0.066 0.000 1.086 134 F HN 0.480 nan 8.300 nan 0.000 0.531 135 Q N 0.049 119.984 119.800 0.224 0.000 2.047 135 Q HA -0.236 4.086 4.340 -0.030 0.000 0.211 135 Q C 1.875 177.928 176.000 0.089 0.000 1.005 135 Q CA 2.803 58.685 55.803 0.132 0.000 0.866 135 Q CB -0.795 27.994 28.738 0.086 0.000 0.938 135 Q HN 0.498 nan 8.270 nan 0.000 0.414 136 T N -4.597 109.997 114.554 0.067 0.000 3.040 136 T HA 0.565 4.897 4.350 -0.030 0.000 0.266 136 T C 0.388 175.115 174.700 0.045 0.000 1.005 136 T CA 0.213 62.342 62.100 0.047 0.000 0.906 136 T CB 0.991 69.877 68.868 0.030 0.000 1.082 136 T HN 0.199 nan 8.240 nan 0.000 0.531 137 A N 0.400 123.253 122.820 0.055 0.000 3.234 137 A HA 0.879 5.181 4.320 -0.030 0.000 0.247 137 A C 1.545 179.172 177.584 0.071 0.000 0.938 137 A CA 0.062 52.127 52.037 0.046 0.000 1.039 137 A CB -0.362 18.651 19.000 0.021 0.000 1.197 137 A HN 0.430 nan 8.150 nan 0.000 0.498 138 A N 0.368 123.252 122.820 0.107 0.000 1.883 138 A HA -0.166 4.136 4.320 -0.030 0.000 0.217 138 A C 1.634 179.284 177.584 0.110 0.000 1.186 138 A CA 2.251 54.381 52.037 0.156 0.000 0.624 138 A CB -0.392 18.686 19.000 0.130 0.000 0.822 138 A HN 0.473 nan 8.150 nan 0.000 0.444 139 D N -1.010 119.431 120.400 0.067 0.000 2.144 139 D HA -0.169 4.453 4.640 -0.030 0.000 0.199 139 D C 2.044 178.369 176.300 0.041 0.000 0.984 139 D CA 1.483 55.512 54.000 0.047 0.000 0.834 139 D CB -0.374 40.446 40.800 0.033 0.000 0.955 139 D HN 0.729 nan 8.370 nan 0.000 0.465 140 Q N 0.267 120.089 119.800 0.038 0.000 2.046 140 Q HA -0.125 4.197 4.340 -0.030 0.000 0.200 140 Q C 2.037 178.047 176.000 0.015 0.000 0.975 140 Q CA 1.520 57.337 55.803 0.023 0.000 0.836 140 Q CB -0.050 28.698 28.738 0.016 0.000 0.896 140 Q HN 0.203 nan 8.270 nan 0.000 0.428 141 A N 1.329 124.164 122.820 0.025 0.000 1.902 141 A HA -0.221 4.080 4.320 -0.030 0.000 0.217 141 A C 2.126 179.716 177.584 0.010 0.000 1.181 141 A CA 1.573 53.606 52.037 -0.007 0.000 0.623 141 A CB -0.685 18.328 19.000 0.022 0.000 0.818 141 A HN 0.457 nan 8.150 nan 0.000 0.443 142 R N -0.125 120.412 120.500 0.061 0.000 2.081 142 R HA -0.189 4.133 4.340 -0.030 0.000 0.235 142 R C 2.185 178.489 176.300 0.007 0.000 1.131 142 R CA 1.828 57.950 56.100 0.036 0.000 0.960 142 R CB -0.302 30.024 30.300 0.045 0.000 0.856 142 R HN 0.729 nan 8.270 nan 0.000 0.436 143 E N 0.462 120.670 120.200 0.014 0.000 2.077 143 E HA -0.199 4.132 4.350 -0.030 0.000 0.193 143 E C 2.075 178.686 176.600 0.019 0.000 0.989 143 E CA 1.168 57.578 56.400 0.017 0.000 0.800 143 E CB -0.082 29.629 29.700 0.019 0.000 0.746 143 E HN 0.414 nan 8.360 nan 0.000 0.452 144 L N 0.611 121.836 121.223 0.003 0.000 2.012 144 L HA -0.213 4.109 4.340 -0.030 0.000 0.210 144 L C 2.605 179.486 176.870 0.019 0.000 1.073 144 L CA 1.134 55.984 54.840 0.017 0.000 0.748 144 L CB -0.356 41.696 42.059 -0.013 0.000 0.891 144 L HN 0.275 nan 8.230 nan 0.000 0.431 145 I N -0.234 120.261 120.570 -0.124 0.000 2.142 145 I HA -0.290 3.862 4.170 -0.030 0.000 0.240 145 I C 2.202 178.357 176.117 0.064 0.000 1.078 145 I CA 1.164 62.338 61.300 -0.210 0.000 1.343 145 I CB -0.425 37.311 38.000 -0.439 0.000 1.046 145 I HN 0.329 nan 8.210 nan 0.000 0.405 146 N N 0.599 119.322 118.700 0.039 0.000 2.166 146 N HA -0.159 4.563 4.740 -0.030 0.000 0.186 146 N C 2.038 177.592 175.510 0.073 0.000 1.019 146 N CA 1.781 54.866 53.050 0.059 0.000 0.856 146 N CB -0.424 38.081 38.487 0.031 0.000 0.993 146 N HN 0.408 nan 8.380 nan 0.000 0.426 147 S N -0.931 114.821 115.700 0.086 0.000 2.428 147 S HA -0.111 4.341 4.470 -0.030 0.000 0.230 147 S C 1.888 176.564 174.600 0.128 0.000 1.014 147 S CA 0.387 58.637 58.200 0.083 0.000 0.957 147 S CB -0.539 62.708 63.200 0.080 0.000 0.784 147 S HN 0.542 nan 8.310 nan 0.000 0.499 148 W N 2.215 123.541 121.300 0.044 0.000 2.407 148 W HA 0.050 4.718 4.660 0.013 0.000 0.305 148 W C 2.023 178.586 176.519 0.073 0.000 1.196 148 W CA 1.073 58.467 57.345 0.082 0.000 1.311 148 W CB -0.601 28.959 29.460 0.166 0.000 1.135 148 W HN 0.111 nan 8.180 nan 0.000 0.514 149 V N 0.941 120.854 119.914 -0.002 0.000 2.295 149 V HA -0.336 3.766 4.120 -0.030 0.000 0.246 149 V C 2.283 178.245 176.094 -0.220 0.000 1.049 149 V CA 2.480 64.658 62.300 -0.203 0.000 1.024 149 V CB -1.059 30.786 31.823 0.036 0.000 0.648 149 V HN 0.320 nan 8.190 nan 0.000 0.447 150 E N -0.188 119.947 120.200 -0.109 0.000 2.051 150 E HA -0.249 4.082 4.350 -0.030 0.000 0.192 150 E C 2.434 178.953 176.600 -0.135 0.000 0.991 150 E CA 1.595 57.933 56.400 -0.103 0.000 0.799 150 E CB -0.248 29.421 29.700 -0.051 0.000 0.748 150 E HN 0.492 nan 8.360 nan 0.000 0.449 151 S N -0.348 115.269 115.700 -0.139 0.000 2.368 151 S HA -0.143 4.309 4.470 -0.030 0.000 0.225 151 S C 1.872 176.351 174.600 -0.200 0.000 1.030 151 S CA 1.106 59.227 58.200 -0.131 0.000 0.999 151 S CB -0.091 63.062 63.200 -0.079 0.000 0.844 151 S HN 0.289 nan 8.310 nan 0.000 0.459 152 Q N 0.370 119.953 119.800 -0.361 0.000 2.435 152 Q HA 0.046 4.368 4.340 -0.030 0.000 0.207 152 Q C 1.429 177.272 176.000 -0.261 0.000 0.956 152 Q CA 1.087 56.658 55.803 -0.387 0.000 0.917 152 Q CB -0.263 28.025 28.738 -0.749 0.000 0.997 152 Q HN 0.773 nan 8.270 nan 0.000 0.497 153 T N -2.615 111.805 114.554 -0.222 0.000 3.269 153 T HA 0.203 4.535 4.350 -0.030 0.000 0.269 153 T C 0.164 174.778 174.700 -0.144 0.000 0.993 153 T CA -0.527 61.472 62.100 -0.168 0.000 0.909 153 T CB -0.007 68.764 68.868 -0.162 0.000 1.115 153 T HN 0.057 nan 8.240 nan 0.000 0.543 154 N N 1.339 119.964 118.700 -0.125 0.000 2.747 154 N HA -0.195 4.527 4.740 -0.030 0.000 0.249 154 N C 1.161 176.607 175.510 -0.106 0.000 1.107 154 N CA 1.225 54.214 53.050 -0.103 0.000 0.707 154 N CB -1.661 36.769 38.487 -0.096 0.000 1.054 154 N HN 1.121 nan 8.380 nan 0.000 0.555 155 G N -0.734 108.001 108.800 -0.108 0.000 2.168 155 G HA2 -0.350 3.592 3.960 -0.030 0.000 0.263 155 G HA3 -0.350 3.592 3.960 -0.030 0.000 0.263 155 G C 1.059 175.889 174.900 -0.117 0.000 0.977 155 G CA 0.617 45.660 45.100 -0.095 0.000 0.659 155 G HN 0.527 nan 8.290 nan 0.000 0.533 156 I N -0.116 120.357 120.570 -0.162 0.000 2.339 156 I HA 0.193 4.344 4.170 -0.030 0.000 0.245 156 I C 1.404 177.409 176.117 -0.187 0.000 1.096 156 I CA 0.779 61.937 61.300 -0.237 0.000 1.408 156 I CB -0.001 37.762 38.000 -0.396 0.000 1.092 156 I HN 0.129 nan 8.210 nan 0.000 0.423 157 I N 2.535 123.020 120.570 -0.140 0.000 2.281 157 I HA 0.175 4.327 4.170 -0.030 0.000 0.293 157 I C 0.002 176.084 176.117 -0.057 0.000 1.085 157 I CA -0.014 61.238 61.300 -0.080 0.000 1.257 157 I CB 0.189 38.153 38.000 -0.060 0.000 1.430 157 I HN 0.101 nan 8.210 nan 0.000 0.489 158 R N 5.484 125.960 120.500 -0.040 0.000 2.604 158 R HA 0.382 4.703 4.340 -0.030 0.000 0.287 158 R C 0.033 176.328 176.300 -0.008 0.000 0.970 158 R CA -0.934 55.151 56.100 -0.025 0.000 0.946 158 R CB 0.915 31.199 30.300 -0.027 0.000 1.127 158 R HN 0.545 nan 8.270 nan 0.000 0.473 159 N N 0.655 119.355 118.700 -0.000 0.000 2.699 159 N HA -0.184 4.538 4.740 -0.030 0.000 0.256 159 N C 0.820 176.337 175.510 0.012 0.000 0.993 159 N CA 0.589 53.643 53.050 0.007 0.000 0.759 159 N CB -0.898 37.591 38.487 0.004 0.000 0.906 159 N HN 0.431 nan 8.380 nan 0.000 0.541 160 V N -0.119 119.807 119.914 0.020 0.000 2.332 160 V HA -0.121 3.981 4.120 -0.030 0.000 0.248 160 V C 1.190 177.304 176.094 0.033 0.000 1.055 160 V CA 1.584 63.902 62.300 0.030 0.000 1.038 160 V CB 0.106 31.959 31.823 0.051 0.000 0.651 160 V HN 0.409 nan 8.190 nan 0.000 0.450 161 L N 1.614 122.856 121.223 0.032 0.000 2.257 161 L HA 0.349 4.671 4.340 -0.030 0.000 0.290 161 L C 0.157 177.035 176.870 0.015 0.000 1.044 161 L CA -0.243 54.612 54.840 0.025 0.000 0.810 161 L CB 1.328 43.401 42.059 0.023 0.000 1.193 161 L HN 0.357 nan 8.230 nan 0.000 0.425 162 Q N 4.727 124.532 119.800 0.009 0.000 2.394 162 Q HA 0.274 4.596 4.340 -0.030 0.000 0.248 162 Q C -2.151 173.851 176.000 0.003 0.000 0.992 162 Q CA -1.803 54.003 55.803 0.005 0.000 0.888 162 Q CB 0.089 28.827 28.738 0.001 0.000 1.257 162 Q HN 0.354 nan 8.270 nan 0.000 0.462 166 V N 3.440 123.326 119.914 -0.047 0.000 2.588 166 V HA 0.774 4.876 4.120 -0.030 0.000 0.304 166 V C -1.338 174.737 176.094 -0.032 0.000 1.042 166 V CA 0.124 62.374 62.300 -0.082 0.000 0.877 166 V CB 1.918 33.723 31.823 -0.030 0.000 0.996 166 V HN 0.707 nan 8.190 nan 0.000 0.425 167 D N 1.795 122.163 120.400 -0.054 0.000 2.752 167 D HA 0.264 4.886 4.640 -0.030 0.000 0.313 167 D C 0.969 177.292 176.300 0.038 0.000 1.225 167 D CA 0.153 54.156 54.000 0.006 0.000 0.976 167 D CB 1.016 41.814 40.800 -0.004 0.000 1.443 167 D HN 0.361 nan 8.370 nan 0.000 0.515 168 S N -1.263 114.471 115.700 0.057 0.000 2.462 168 S HA -0.220 4.232 4.470 -0.030 0.000 0.243 168 S C 1.087 175.734 174.600 0.077 0.000 1.003 168 S CA 0.938 59.186 58.200 0.081 0.000 0.970 168 S CB -0.479 62.755 63.200 0.057 0.000 0.762 168 S HN 0.468 nan 8.310 nan 0.000 0.510 169 Q N 0.980 120.803 119.800 0.039 0.000 2.319 169 Q HA 0.225 4.546 4.340 -0.030 0.000 0.202 169 Q C 0.027 176.035 176.000 0.014 0.000 0.896 169 Q CA 0.219 56.045 55.803 0.037 0.000 0.942 169 Q CB -0.138 28.612 28.738 0.020 0.000 1.083 169 Q HN 0.488 nan 8.270 nan 0.000 0.510 170 T N 1.292 115.801 114.554 -0.074 0.000 2.867 170 T HA 0.210 4.542 4.350 -0.030 0.000 0.297 170 T C 1.051 175.676 174.700 -0.126 0.000 0.989 170 T CA 0.462 62.399 62.100 -0.271 0.000 1.159 170 T CB 1.216 69.629 68.868 -0.758 0.000 0.928 170 T HN 0.246 nan 8.240 nan 0.000 0.538 171 A N 3.964 126.742 122.820 -0.070 0.000 1.881 171 A HA 0.541 4.843 4.320 -0.030 0.000 0.210 171 A C 0.722 178.315 177.584 0.014 0.000 1.239 171 A CA 0.292 52.361 52.037 0.053 0.000 0.629 171 A CB 0.190 19.171 19.000 -0.032 0.000 0.906 171 A HN 0.730 nan 8.150 nan 0.000 0.460 172 M N -0.208 119.363 119.600 -0.050 0.000 2.413 172 M HA 0.534 4.996 4.480 -0.030 0.000 0.287 172 M C -2.343 173.992 176.300 0.058 0.000 1.186 172 M CA -0.408 54.933 55.300 0.067 0.000 0.927 172 M CB 2.333 34.915 32.600 -0.030 0.000 1.715 172 M HN -0.008 nan 8.290 nan 0.000 0.478 173 V N 4.313 124.341 119.914 0.191 0.000 2.604 173 V HA 0.588 4.690 4.120 -0.030 0.000 0.305 173 V C -1.222 175.018 176.094 0.243 0.000 1.043 173 V CA -0.808 61.596 62.300 0.174 0.000 0.888 173 V CB 1.866 33.790 31.823 0.168 0.000 0.995 173 V HN 0.756 nan 8.190 nan 0.000 0.429 174 L N 7.025 128.370 121.223 0.203 0.000 2.287 174 L HA 0.772 5.094 4.340 -0.030 0.000 0.287 174 L C -0.370 176.641 176.870 0.236 0.000 1.022 174 L CA -0.146 54.822 54.840 0.214 0.000 0.814 174 L CB 1.605 43.777 42.059 0.188 0.000 1.217 174 L HN 0.571 nan 8.230 nan 0.000 0.420 175 V N 2.471 122.556 119.914 0.286 0.000 2.555 175 V HA 0.657 4.758 4.120 -0.030 0.000 0.302 175 V C -0.648 175.626 176.094 0.300 0.000 1.038 175 V CA -0.643 61.833 62.300 0.293 0.000 0.887 175 V CB 1.626 33.665 31.823 0.361 0.000 0.991 175 V HN 0.919 nan 8.190 nan 0.000 0.434 176 N N 2.923 121.781 118.700 0.263 0.000 2.621 176 N HA 0.624 5.345 4.740 -0.030 0.000 0.271 176 N C -0.966 174.653 175.510 0.182 0.000 1.181 176 N CA -0.000 53.210 53.050 0.266 0.000 0.805 176 N CB 1.912 40.594 38.487 0.326 0.000 1.351 176 N HN 1.178 nan 8.380 nan 0.000 0.539 177 A N 3.069 125.956 122.820 0.113 0.000 2.365 177 A HA 0.786 5.088 4.320 -0.030 0.000 0.318 177 A C -1.119 176.454 177.584 -0.019 0.000 1.091 177 A CA -0.596 51.445 52.037 0.006 0.000 0.763 177 A CB 1.352 20.351 19.000 -0.002 0.000 1.248 177 A HN 0.587 nan 8.150 nan 0.000 0.442 178 I N 1.633 122.181 120.570 -0.036 0.000 2.722 178 I HA 0.653 4.805 4.170 -0.030 0.000 0.295 178 I C -1.473 174.662 176.117 0.030 0.000 1.161 178 I CA -0.529 60.727 61.300 -0.073 0.000 1.032 178 I CB 2.325 40.275 38.000 -0.084 0.000 1.244 178 I HN 0.404 nan 8.210 nan 0.000 0.421 179 V N 7.355 127.247 119.914 -0.036 0.000 2.588 179 V HA 0.562 4.663 4.120 -0.030 0.000 0.304 179 V C -1.063 175.100 176.094 0.114 0.000 1.042 179 V CA -0.613 61.738 62.300 0.084 0.000 0.877 179 V CB 1.609 33.433 31.823 0.003 0.000 0.996 179 V HN 0.602 nan 8.190 nan 0.000 0.425 180 F N 4.830 124.790 119.950 0.015 0.000 2.565 180 F HA 0.875 5.387 4.527 -0.026 0.000 0.313 180 F C -0.690 175.086 175.800 -0.039 0.000 1.091 180 F CA -0.820 57.190 58.000 0.017 0.000 0.915 180 F CB 1.961 40.925 39.000 -0.060 0.000 1.208 180 F HN 0.426 nan 8.300 nan 0.000 0.453 181 K N 3.371 123.155 120.400 -1.027 0.000 2.553 181 K HA 0.731 5.033 4.320 -0.030 0.000 0.250 181 K C -1.237 174.655 176.600 -1.180 0.000 0.953 181 K CA -0.445 55.299 56.287 -0.905 0.000 0.800 181 K CB 1.888 34.166 32.500 -0.369 0.000 1.243 181 K HN 0.960 nan 8.250 nan 0.000 0.435 182 G N 2.483 110.644 108.800 -1.064 0.000 2.612 182 G HA2 0.546 4.488 3.960 -0.030 0.000 0.298 182 G HA3 0.546 4.488 3.960 -0.030 0.000 0.298 182 G C -1.869 172.904 174.900 -0.212 0.000 1.336 182 G CA -0.779 43.953 45.100 -0.614 0.000 0.953 182 G HN 0.513 nan 8.290 nan 0.000 0.482 183 L N 0.816 122.042 121.223 0.006 0.000 2.326 183 L HA 0.611 4.933 4.340 -0.030 0.000 0.278 183 L C -0.302 176.696 176.870 0.214 0.000 1.092 183 L CA -0.842 54.030 54.840 0.053 0.000 0.810 183 L CB 0.524 42.637 42.059 0.090 0.000 1.153 183 L HN 0.601 nan 8.230 nan 0.000 0.439 184 W N 3.777 125.235 121.300 0.264 0.000 2.150 184 W HA 0.151 4.804 4.660 -0.012 0.000 0.341 184 W C 1.493 178.077 176.519 0.109 0.000 1.276 184 W CA -0.105 57.323 57.345 0.140 0.000 1.238 184 W CB 0.588 30.092 29.460 0.073 0.000 1.128 184 W HN 0.658 nan 8.180 nan 0.000 0.581 185 E N 1.187 121.601 120.200 0.356 0.000 2.047 185 E HA -0.138 4.193 4.350 -0.030 0.000 0.191 185 E C -0.070 176.602 176.600 0.120 0.000 0.987 185 E CA 1.057 57.572 56.400 0.192 0.000 0.799 185 E CB 0.119 29.896 29.700 0.128 0.000 0.752 185 E HN 0.315 nan 8.360 nan 0.000 0.449 186 K N 0.972 121.428 120.400 0.094 0.000 2.334 186 K HA 0.416 4.718 4.320 -0.030 0.000 0.265 186 K C -0.844 175.719 176.600 -0.061 0.000 1.039 186 K CA -0.537 55.725 56.287 -0.042 0.000 0.920 186 K CB 1.824 34.225 32.500 -0.165 0.000 1.160 186 K HN 0.093 nan 8.250 nan 0.000 0.451 187 A N 3.205 126.031 122.820 0.010 0.000 2.386 187 A HA 0.382 4.684 4.320 -0.030 0.000 0.248 187 A C -0.613 176.913 177.584 -0.098 0.000 1.082 187 A CA -0.121 51.968 52.037 0.087 0.000 0.789 187 A CB 0.063 19.141 19.000 0.130 0.000 1.025 187 A HN 0.571 nan 8.150 nan 0.000 0.490 188 F N 0.724 120.702 119.950 0.047 0.000 2.399 188 F HA 0.353 4.860 4.527 -0.033 0.000 0.334 188 F C 0.851 176.665 175.800 0.024 0.000 1.097 188 F CA -0.068 57.919 58.000 -0.021 0.000 1.076 188 F CB 1.575 40.558 39.000 -0.028 0.000 1.162 188 F HN 0.443 nan 8.300 nan 0.000 0.495 189 K N 2.180 122.681 120.400 0.169 0.000 2.276 189 K HA 0.087 4.389 4.320 -0.030 0.000 0.283 189 K C 0.157 176.839 176.600 0.136 0.000 1.044 189 K CA -0.501 55.860 56.287 0.124 0.000 0.944 189 K CB 0.923 33.472 32.500 0.082 0.000 1.012 189 K HN 0.538 nan 8.250 nan 0.000 0.472 190 D N 2.433 122.898 120.400 0.108 0.000 2.158 190 D HA -0.225 4.397 4.640 -0.030 0.000 0.197 190 D C 1.605 177.952 176.300 0.079 0.000 0.995 190 D CA 1.533 55.586 54.000 0.087 0.000 0.846 190 D CB 0.182 41.021 40.800 0.065 0.000 0.941 190 D HN 0.727 nan 8.370 nan 0.000 0.456 191 E N 0.374 120.619 120.200 0.076 0.000 2.338 191 E HA -0.165 4.167 4.350 -0.030 0.000 0.197 191 E C 0.655 177.306 176.600 0.086 0.000 1.007 191 E CA 0.944 57.385 56.400 0.068 0.000 0.849 191 E CB -0.017 29.718 29.700 0.058 0.000 0.774 191 E HN 0.108 nan 8.360 nan 0.000 0.506 192 D N 0.853 121.327 120.400 0.123 0.000 2.350 192 D HA 0.028 4.649 4.640 -0.030 0.000 0.213 192 D C -0.106 176.294 176.300 0.166 0.000 1.031 192 D CA 0.425 54.530 54.000 0.175 0.000 0.861 192 D CB 0.333 41.300 40.800 0.279 0.000 0.926 192 D HN 0.036 nan 8.370 nan 0.000 0.520 193 T N 1.790 116.417 114.554 0.122 0.000 2.851 193 T HA 0.290 4.622 4.350 -0.030 0.000 0.298 193 T C 0.316 175.058 174.700 0.070 0.000 0.977 193 T CA -0.061 62.093 62.100 0.091 0.000 1.126 193 T CB 1.177 70.077 68.868 0.054 0.000 0.916 193 T HN -0.013 nan 8.240 nan 0.000 0.529 194 Q N 0.807 120.649 119.800 0.071 0.000 2.495 194 Q HA 0.657 4.979 4.340 -0.030 0.000 0.287 194 Q C -0.904 175.124 176.000 0.047 0.000 1.078 194 Q CA -1.240 54.593 55.803 0.051 0.000 0.793 194 Q CB 2.205 30.970 28.738 0.045 0.000 1.459 194 Q HN 0.712 nan 8.270 nan 0.000 0.422 195 A N 2.001 124.841 122.820 0.033 0.000 2.454 195 A HA 0.567 4.869 4.320 -0.030 0.000 0.260 195 A C -0.439 177.166 177.584 0.034 0.000 1.106 195 A CA 0.344 52.399 52.037 0.030 0.000 0.780 195 A CB -0.024 18.988 19.000 0.020 0.000 1.044 195 A HN 0.643 nan 8.150 nan 0.000 0.498 196 M N 3.727 123.356 119.600 0.048 0.000 2.531 196 M HA 0.397 4.859 4.480 -0.030 0.000 0.286 196 M C -2.737 173.604 176.300 0.068 0.000 1.232 196 M CA -1.781 53.544 55.300 0.043 0.000 0.877 196 M CB 2.972 35.599 32.600 0.045 0.000 1.726 196 M HN 0.421 nan 8.290 nan 0.000 0.463 197 P HA 0.251 nan 4.420 nan 0.000 0.278 197 P C -1.526 175.857 177.300 0.138 0.000 1.238 197 P CA -0.072 63.075 63.100 0.079 0.000 0.794 197 P CB 0.675 32.393 31.700 0.031 0.000 0.955 198 F N 3.274 123.235 119.950 0.018 0.000 2.427 198 F HA 0.386 4.896 4.527 -0.028 0.000 0.348 198 F C 0.231 176.057 175.800 0.044 0.000 1.125 198 F CA -1.115 56.910 58.000 0.042 0.000 0.989 198 F CB 1.289 40.316 39.000 0.044 0.000 1.165 198 F HN 0.064 nan 8.300 nan 0.000 0.442 199 R N 5.253 125.655 120.500 -0.164 0.000 2.429 199 R HA 0.207 4.529 4.340 -0.030 0.000 0.302 199 R C 0.737 177.018 176.300 -0.032 0.000 1.268 199 R CA -0.135 55.919 56.100 -0.077 0.000 1.090 199 R CB -0.120 30.106 30.300 -0.124 0.000 1.102 199 R HN 0.613 nan 8.270 nan 0.000 0.522 200 V N 0.492 120.483 119.914 0.128 0.000 2.594 200 V HA -0.148 3.954 4.120 -0.030 0.000 0.253 200 V C 1.240 177.395 176.094 0.102 0.000 1.069 200 V CA 2.004 64.415 62.300 0.184 0.000 1.082 200 V CB -0.988 30.941 31.823 0.177 0.000 0.680 200 V HN 0.921 nan 8.190 nan 0.000 0.469 205 S N 2.552 118.276 115.700 0.039 0.000 2.683 205 S HA 0.569 5.021 4.470 -0.030 0.000 0.264 205 S C -1.848 172.796 174.600 0.075 0.000 1.066 205 S CA -0.898 57.344 58.200 0.070 0.000 0.846 205 S CB 1.155 64.386 63.200 0.052 0.000 1.114 205 S HN 0.666 nan 8.310 nan 0.000 0.476 206 K N -0.456 120.008 120.400 0.107 0.000 2.527 206 K HA 0.723 5.025 4.320 -0.030 0.000 0.260 206 K C -3.338 173.315 176.600 0.089 0.000 0.937 206 K CA -2.084 54.250 56.287 0.078 0.000 0.826 206 K CB 2.122 34.660 32.500 0.064 0.000 1.359 206 K HN 0.459 nan 8.250 nan 0.000 0.434 207 P HA 0.064 nan 4.420 nan 0.000 0.275 207 P C -0.428 176.897 177.300 0.041 0.000 1.227 207 P CA -0.401 62.731 63.100 0.052 0.000 0.781 207 P CB 1.258 32.977 31.700 0.031 0.000 0.906 208 V N -0.207 119.737 119.914 0.050 0.000 3.078 208 V HA 0.426 4.528 4.120 -0.030 0.000 0.311 208 V C -0.458 175.646 176.094 0.017 0.000 1.138 208 V CA -1.070 61.235 62.300 0.009 0.000 1.007 208 V CB 2.088 33.894 31.823 -0.029 0.000 1.045 208 V HN 0.276 nan 8.190 nan 0.000 0.432 209 Q N 2.334 122.128 119.800 -0.010 0.000 2.307 209 Q HA 0.416 4.738 4.340 -0.030 0.000 0.261 209 Q C -0.697 175.305 176.000 0.003 0.000 1.051 209 Q CA 0.078 55.880 55.803 -0.002 0.000 0.911 209 Q CB 1.087 29.814 28.738 -0.019 0.000 1.227 209 Q HN 0.830 nan 8.270 nan 0.000 0.418 210 M N 3.933 123.559 119.600 0.043 0.000 2.088 210 M HA 0.325 4.786 4.480 -0.030 0.000 0.346 210 M C -0.745 175.593 176.300 0.064 0.000 1.111 210 M CA 0.052 55.396 55.300 0.073 0.000 1.017 210 M CB 0.800 33.496 32.600 0.159 0.000 1.568 210 M HN 0.497 nan 8.290 nan 0.000 0.445 211 M N 4.152 123.714 119.600 -0.064 0.000 2.241 211 M HA 0.304 4.766 4.480 -0.030 0.000 0.335 211 M C -1.104 175.232 176.300 0.060 0.000 1.122 211 M CA -0.212 55.003 55.300 -0.143 0.000 1.164 211 M CB 0.818 32.968 32.600 -0.751 0.000 1.459 211 M HN 0.711 nan 8.290 nan 0.000 0.461 212 Y N 1.727 122.076 120.300 0.082 0.000 2.479 212 Y HA 0.462 4.994 4.550 -0.031 0.000 0.338 212 Y C -1.433 174.520 175.900 0.088 0.000 1.055 212 Y CA -0.636 57.447 58.100 -0.029 0.000 1.023 212 Y CB 1.552 39.879 38.460 -0.222 0.000 1.287 212 Y HN 0.752 nan 8.280 nan 0.000 0.447 213 Q N 5.428 124.700 119.800 -0.880 0.000 2.522 213 Q HA 0.611 4.933 4.340 -0.030 0.000 0.285 213 Q C -2.273 173.223 176.000 -0.841 0.000 0.982 213 Q CA -1.058 54.230 55.803 -0.859 0.000 0.805 213 Q CB 2.636 30.993 28.738 -0.634 0.000 1.457 213 Q HN 0.763 nan 8.270 nan 0.000 0.394 214 I N 1.002 121.246 120.570 -0.543 0.000 2.406 214 I HA 0.832 4.984 4.170 -0.030 0.000 0.290 214 I C -0.083 175.935 176.117 -0.166 0.000 0.999 214 I CA -0.501 60.627 61.300 -0.286 0.000 1.124 214 I CB 1.948 39.834 38.000 -0.190 0.000 1.289 214 I HN 0.892 nan 8.210 nan 0.000 0.441 215 G N 5.197 113.957 108.800 -0.068 0.000 2.495 215 G HA2 0.434 4.375 3.960 -0.030 0.000 0.294 215 G HA3 0.434 4.375 3.960 -0.030 0.000 0.294 215 G C -2.164 172.554 174.900 -0.303 0.000 1.397 215 G CA -0.757 44.202 45.100 -0.234 0.000 0.790 215 G HN 0.288 nan 8.290 nan 0.000 0.486 216 L N 0.588 121.492 121.223 -0.532 0.000 2.278 216 L HA 0.783 5.104 4.340 -0.030 0.000 0.287 216 L C -1.268 175.184 176.870 -0.697 0.000 1.072 216 L CA -0.428 54.160 54.840 -0.419 0.000 0.819 216 L CB -0.450 41.423 42.059 -0.310 0.000 1.176 216 L HN 0.330 nan 8.230 nan 0.000 0.435 217 F N 3.100 122.966 119.950 -0.140 0.000 2.613 217 F HA 0.548 5.056 4.527 -0.032 0.000 0.310 217 F C 0.178 175.904 175.800 -0.123 0.000 1.085 217 F CA -0.944 56.961 58.000 -0.159 0.000 0.945 217 F CB 1.431 40.294 39.000 -0.229 0.000 1.298 217 F HN 0.195 nan 8.300 nan 0.000 0.455 218 R N 1.556 122.112 120.500 0.094 0.000 2.316 218 R HA 0.610 4.932 4.340 -0.030 0.000 0.314 218 R C -1.252 175.051 176.300 0.005 0.000 1.069 218 R CA -0.334 55.787 56.100 0.036 0.000 0.959 218 R CB 0.871 31.190 30.300 0.031 0.000 0.987 218 R HN 0.358 nan 8.270 nan 0.000 0.446 219 V N 1.672 121.591 119.914 0.007 0.000 2.789 219 V HA 0.653 4.755 4.120 -0.030 0.000 0.311 219 V C -0.541 175.569 176.094 0.027 0.000 1.073 219 V CA -0.995 61.301 62.300 -0.007 0.000 0.921 219 V CB 2.062 33.893 31.823 0.012 0.000 1.009 219 V HN 0.874 nan 8.190 nan 0.000 0.426 220 A N 2.184 125.027 122.820 0.038 0.000 2.330 220 A HA 0.800 5.102 4.320 -0.030 0.000 0.313 220 A C -0.344 177.258 177.584 0.030 0.000 1.124 220 A CA -0.474 51.589 52.037 0.043 0.000 0.774 220 A CB 1.657 20.696 19.000 0.064 0.000 1.198 220 A HN 0.814 nan 8.150 nan 0.000 0.465 221 S N 2.235 117.946 115.700 0.018 0.000 2.474 221 S HA 0.616 5.067 4.470 -0.030 0.000 0.321 221 S C -0.667 173.912 174.600 -0.035 0.000 1.080 221 S CA -0.397 57.802 58.200 -0.001 0.000 1.106 221 S CB 0.023 63.232 63.200 0.016 0.000 0.984 221 S HN 0.539 nan 8.310 nan 0.000 0.464 222 M N 5.336 124.880 119.600 -0.093 0.000 2.325 222 M HA 0.433 4.895 4.480 -0.030 0.000 0.305 222 M C 0.964 177.207 176.300 -0.095 0.000 1.047 222 M CA -0.305 54.922 55.300 -0.122 0.000 0.981 222 M CB 0.792 33.216 32.600 -0.293 0.000 1.307 222 M HN 0.800 nan 8.290 nan 0.000 0.418 223 A N 0.454 123.245 122.820 -0.048 0.000 1.917 223 A HA -0.180 4.122 4.320 -0.030 0.000 0.219 223 A C 2.293 179.857 177.584 -0.032 0.000 1.182 223 A CA 2.462 54.478 52.037 -0.034 0.000 0.633 223 A CB -0.636 18.354 19.000 -0.016 0.000 0.819 223 A HN 0.679 nan 8.150 nan 0.000 0.448 224 S N -0.710 114.977 115.700 -0.022 0.000 2.419 224 S HA -0.152 4.300 4.470 -0.030 0.000 0.235 224 S C 1.329 175.922 174.600 -0.011 0.000 1.019 224 S CA 1.672 59.870 58.200 -0.003 0.000 0.982 224 S CB -0.274 62.941 63.200 0.025 0.000 0.789 224 S HN 0.571 nan 8.310 nan 0.000 0.490 225 E N 0.489 120.655 120.200 -0.057 0.000 2.526 225 E HA 0.211 4.543 4.350 -0.030 0.000 0.208 225 E C -0.214 176.334 176.600 -0.087 0.000 0.997 225 E CA -0.051 56.303 56.400 -0.076 0.000 0.961 225 E CB 0.143 29.732 29.700 -0.185 0.000 1.030 225 E HN 0.524 nan 8.360 nan 0.000 0.483 226 K N 0.958 121.314 120.400 -0.074 0.000 3.419 226 K HA -0.203 4.099 4.320 -0.030 0.000 0.272 226 K C 0.090 176.644 176.600 -0.077 0.000 0.973 226 K CA 0.803 57.054 56.287 -0.061 0.000 0.749 226 K CB -1.699 30.779 32.500 -0.038 0.000 1.403 226 K HN 0.340 nan 8.250 nan 0.000 0.456 227 M N -2.362 117.170 119.600 -0.114 0.000 2.732 227 M HA 0.510 4.971 4.480 -0.030 0.000 0.272 227 M C -1.821 174.413 176.300 -0.110 0.000 1.203 227 M CA -1.114 54.115 55.300 -0.119 0.000 0.841 227 M CB 2.135 34.624 32.600 -0.184 0.000 1.685 227 M HN -0.064 nan 8.290 nan 0.000 0.492 228 K N 1.402 121.776 120.400 -0.044 0.000 2.426 228 K HA 0.804 5.106 4.320 -0.030 0.000 0.251 228 K C -1.664 175.059 176.600 0.206 0.000 0.941 228 K CA -0.656 55.674 56.287 0.072 0.000 0.808 228 K CB 3.050 35.645 32.500 0.158 0.000 1.265 228 K HN 0.678 nan 8.250 nan 0.000 0.432 229 I N 3.077 123.754 120.570 0.179 0.000 2.436 229 I HA 0.313 4.465 4.170 -0.030 0.000 0.289 229 I C -1.202 174.902 176.117 -0.022 0.000 1.010 229 I CA -1.095 60.296 61.300 0.151 0.000 1.098 229 I CB 1.671 39.739 38.000 0.115 0.000 1.266 229 I HN 0.321 nan 8.210 nan 0.000 0.434 230 L N 6.408 127.448 121.223 -0.305 0.000 2.329 230 L HA 0.514 4.836 4.340 -0.030 0.000 0.279 230 L C -0.473 176.193 176.870 -0.341 0.000 1.014 230 L CA -0.018 54.441 54.840 -0.635 0.000 0.814 230 L CB 1.743 42.787 42.059 -1.691 0.000 1.257 230 L HN 0.605 nan 8.230 nan 0.000 0.424 231 E N 4.841 124.910 120.200 -0.219 0.000 2.145 231 E HA 0.477 4.809 4.350 -0.030 0.000 0.270 231 E C -1.721 174.812 176.600 -0.112 0.000 0.906 231 E CA -0.548 55.798 56.400 -0.090 0.000 0.761 231 E CB 1.049 30.756 29.700 0.011 0.000 1.116 231 E HN 0.682 nan 8.360 nan 0.000 0.408 232 L N 6.661 127.799 121.223 -0.142 0.000 2.316 232 L HA 0.456 4.777 4.340 -0.030 0.000 0.280 232 L C -2.331 174.536 176.870 -0.005 0.000 1.006 232 L CA -2.288 52.436 54.840 -0.195 0.000 0.836 232 L CB 1.539 43.214 42.059 -0.642 0.000 1.221 232 L HN 0.422 nan 8.230 nan 0.000 0.418 233 P HA 0.207 nan 4.420 nan 0.000 0.275 233 P C -0.734 176.694 177.300 0.213 0.000 1.227 233 P CA -0.089 63.101 63.100 0.149 0.000 0.781 233 P CB 0.525 32.302 31.700 0.128 0.000 0.906 234 F N 1.175 121.323 119.950 0.330 0.000 2.378 234 F HA 0.513 5.030 4.527 -0.016 0.000 0.325 234 F C 1.335 177.271 175.800 0.226 0.000 1.097 234 F CA -0.269 57.910 58.000 0.298 0.000 1.079 234 F CB 0.391 39.521 39.000 0.216 0.000 1.240 234 F HN 0.295 nan 8.300 nan 0.000 0.519 238 T N -2.221 112.390 114.554 0.096 0.000 2.990 238 T HA 0.544 4.875 4.350 -0.030 0.000 0.250 238 T C 0.836 175.487 174.700 -0.082 0.000 1.041 238 T CA 0.176 62.264 62.100 -0.021 0.000 1.010 238 T CB 0.358 69.245 68.868 0.032 0.000 1.003 238 T HN 0.155 nan 8.240 nan 0.000 0.499 239 M N 1.464 121.108 119.600 0.074 0.000 2.593 239 M HA 0.630 5.092 4.480 -0.030 0.000 0.290 239 M C -1.179 175.352 176.300 0.384 0.000 1.244 239 M CA -0.859 54.525 55.300 0.139 0.000 0.857 239 M CB 2.823 35.430 32.600 0.013 0.000 1.738 239 M HN 0.242 nan 8.290 nan 0.000 0.461 240 S N 1.147 117.084 115.700 0.395 0.000 2.607 240 S HA 0.808 5.260 4.470 -0.030 0.000 0.273 240 S C -1.178 173.661 174.600 0.399 0.000 1.148 240 S CA -0.996 57.423 58.200 0.365 0.000 0.833 240 S CB 2.280 65.600 63.200 0.200 0.000 1.130 240 S HN 0.871 nan 8.310 nan 0.000 0.470 241 M N 2.351 122.118 119.600 0.278 0.000 2.243 241 M HA 0.545 5.007 4.480 -0.030 0.000 0.324 241 M C -2.095 174.322 176.300 0.195 0.000 1.031 241 M CA -0.851 54.649 55.300 0.333 0.000 0.949 241 M CB 1.034 33.883 32.600 0.416 0.000 1.615 241 M HN 0.755 nan 8.290 nan 0.000 0.430 242 L N 5.501 126.863 121.223 0.231 0.000 2.295 242 L HA 0.630 4.952 4.340 -0.030 0.000 0.285 242 L C -1.011 175.987 176.870 0.214 0.000 1.035 242 L CA -0.968 53.976 54.840 0.173 0.000 0.806 242 L CB 1.787 43.975 42.059 0.214 0.000 1.214 242 L HN 0.444 nan 8.230 nan 0.000 0.426 243 V N 4.850 124.837 119.914 0.121 0.000 2.378 243 V HA 0.359 4.461 4.120 -0.030 0.000 0.288 243 V C -0.306 175.956 176.094 0.279 0.000 1.016 243 V CA -0.476 61.943 62.300 0.197 0.000 0.840 243 V CB 1.802 33.630 31.823 0.007 0.000 0.994 243 V HN 0.434 nan 8.190 nan 0.000 0.431 244 L N 6.248 127.662 121.223 0.319 0.000 2.264 244 L HA 0.538 4.860 4.340 -0.030 0.000 0.287 244 L C -0.518 176.493 176.870 0.234 0.000 1.039 244 L CA -0.066 54.931 54.840 0.262 0.000 0.829 244 L CB 1.305 43.522 42.059 0.263 0.000 1.211 244 L HN 0.508 nan 8.230 nan 0.000 0.427 245 L N 6.962 128.264 121.223 0.132 0.000 2.294 245 L HA 0.677 4.999 4.340 -0.030 0.000 0.283 245 L C -2.419 174.432 176.870 -0.033 0.000 1.015 245 L CA -1.714 53.099 54.840 -0.044 0.000 0.831 245 L CB 1.325 43.116 42.059 -0.448 0.000 1.217 245 L HN 0.271 nan 8.230 nan 0.000 0.420 246 P HA 0.176 nan 4.420 nan 0.000 0.272 246 P C -0.322 177.048 177.300 0.117 0.000 1.223 246 P CA -0.121 63.022 63.100 0.072 0.000 0.784 246 P CB 0.752 32.521 31.700 0.116 0.000 0.923 247 D N 0.306 120.720 120.400 0.024 0.000 2.144 247 D HA -0.077 4.544 4.640 -0.030 0.000 0.200 247 D C 0.073 176.322 176.300 -0.085 0.000 0.978 247 D CA 1.503 55.493 54.000 -0.017 0.000 0.833 247 D CB 0.034 40.805 40.800 -0.048 0.000 0.961 247 D HN 0.489 nan 8.370 nan 0.000 0.470 248 E N -0.812 119.337 120.200 -0.085 0.000 2.202 248 E HA 0.233 4.565 4.350 -0.030 0.000 0.272 248 E C 1.192 177.655 176.600 -0.228 0.000 0.951 248 E CA -0.443 55.848 56.400 -0.182 0.000 0.813 248 E CB 2.306 31.945 29.700 -0.102 0.000 1.151 248 E HN -0.303 nan 8.360 nan 0.000 0.398 249 V N 1.250 120.934 119.914 -0.384 0.000 2.439 249 V HA -0.263 3.839 4.120 -0.030 0.000 0.253 249 V C 1.304 177.367 176.094 -0.052 0.000 1.074 249 V CA 2.333 64.456 62.300 -0.295 0.000 1.076 249 V CB -0.710 30.968 31.823 -0.243 0.000 0.664 249 V HN 0.772 nan 8.190 nan 0.000 0.461 250 S N -0.633 115.042 115.700 -0.042 0.000 2.526 250 S HA 0.407 4.858 4.470 -0.030 0.000 0.245 250 S C 1.117 175.734 174.600 0.029 0.000 1.103 250 S CA 0.175 58.381 58.200 0.009 0.000 1.095 250 S CB 0.679 63.877 63.200 -0.003 0.000 0.826 250 S HN 0.473 nan 8.310 nan 0.000 0.468 251 G N 0.721 109.548 108.800 0.046 0.000 3.126 251 G HA2 0.216 4.157 3.960 -0.030 0.000 0.224 251 G HA3 0.216 4.157 3.960 -0.030 0.000 0.224 251 G C 0.869 175.824 174.900 0.092 0.000 1.142 251 G CA -0.187 44.946 45.100 0.055 0.000 0.759 251 G HN 0.440 nan 8.290 nan 0.000 0.550 252 L N 1.022 122.318 121.223 0.120 0.000 2.017 252 L HA -0.006 4.315 4.340 -0.030 0.000 0.208 252 L C 2.561 179.525 176.870 0.156 0.000 1.073 252 L CA 2.346 57.280 54.840 0.156 0.000 0.745 252 L CB -0.434 41.728 42.059 0.172 0.000 0.894 252 L HN 0.420 nan 8.230 nan 0.000 0.432 253 E N -1.292 118.981 120.200 0.123 0.000 2.086 253 E HA -0.320 4.012 4.350 -0.030 0.000 0.200 253 E C 2.152 178.818 176.600 0.110 0.000 1.012 253 E CA 1.570 58.035 56.400 0.109 0.000 0.812 253 E CB -0.155 29.589 29.700 0.073 0.000 0.743 253 E HN 0.519 nan 8.360 nan 0.000 0.453 254 Q N 0.397 120.254 119.800 0.095 0.000 2.050 254 Q HA -0.178 4.143 4.340 -0.030 0.000 0.202 254 Q C 2.417 178.493 176.000 0.127 0.000 0.980 254 Q CA 1.279 57.136 55.803 0.091 0.000 0.840 254 Q CB -0.423 28.355 28.738 0.068 0.000 0.898 254 Q HN 0.372 nan 8.270 nan 0.000 0.424 255 L N 1.501 122.811 121.223 0.146 0.000 2.012 255 L HA -0.171 4.151 4.340 -0.030 0.000 0.210 255 L C 1.869 178.894 176.870 0.259 0.000 1.073 255 L CA 1.972 56.929 54.840 0.195 0.000 0.748 255 L CB -0.637 41.530 42.059 0.180 0.000 0.891 255 L HN 0.192 nan 8.230 nan 0.000 0.431 256 E N -0.620 119.749 120.200 0.281 0.000 2.204 256 E HA -0.173 4.159 4.350 -0.030 0.000 0.195 256 E C 2.130 178.883 176.600 0.254 0.000 0.990 256 E CA 1.247 57.875 56.400 0.381 0.000 0.821 256 E CB -0.131 29.811 29.700 0.404 0.000 0.750 256 E HN 0.785 nan 8.360 nan 0.000 0.477 257 S N 1.097 116.896 115.700 0.165 0.000 2.395 257 S HA -0.087 4.365 4.470 -0.030 0.000 0.225 257 S C 2.194 176.845 174.600 0.086 0.000 1.027 257 S CA 0.712 58.974 58.200 0.102 0.000 0.965 257 S CB -0.528 62.715 63.200 0.073 0.000 0.812 257 S HN 0.434 nan 8.310 nan 0.000 0.482 258 I N -0.969 119.673 120.570 0.120 0.000 3.030 258 I HA 0.390 4.542 4.170 -0.030 0.000 0.270 258 I C 1.024 177.159 176.117 0.030 0.000 1.211 258 I CA -0.213 61.148 61.300 0.102 0.000 1.479 258 I CB -0.196 37.918 38.000 0.190 0.000 1.105 258 I HN 0.193 nan 8.210 nan 0.000 0.447 259 I N 3.697 124.294 120.570 0.045 0.000 2.692 259 I HA 0.078 4.229 4.170 -0.030 0.000 0.284 259 I C -0.481 175.264 176.117 -0.620 0.000 1.159 259 I CA 0.242 61.415 61.300 -0.212 0.000 1.423 259 I CB 0.272 38.255 38.000 -0.029 0.000 1.380 259 I HN 0.608 nan 8.210 nan 0.000 0.580 260 N N 4.499 122.671 118.700 -0.880 0.000 3.179 260 N HA 0.092 4.814 4.740 -0.030 0.000 0.250 260 N C -0.074 175.107 175.510 -0.548 0.000 1.507 260 N CA -0.767 51.748 53.050 -0.891 0.000 0.883 260 N CB 0.026 38.297 38.487 -0.359 0.000 1.435 260 N HN 0.398 nan 8.380 nan 0.000 0.532 261 F N 0.284 120.123 119.950 -0.185 0.000 2.126 261 F HA -0.008 4.501 4.527 -0.030 0.000 0.299 261 F C 1.973 177.708 175.800 -0.107 0.000 1.096 261 F CA 2.165 60.181 58.000 0.026 0.000 1.255 261 F CB -0.177 38.874 39.000 0.085 0.000 0.997 261 F HN 0.819 nan 8.300 nan 0.000 0.479 262 E N 0.198 120.114 120.200 -0.474 0.000 2.047 262 E HA -0.207 4.125 4.350 -0.030 0.000 0.191 262 E C 2.169 178.433 176.600 -0.559 0.000 0.987 262 E CA 1.164 57.211 56.400 -0.589 0.000 0.799 262 E CB -0.030 29.448 29.700 -0.370 0.000 0.752 262 E HN 0.223 nan 8.360 nan 0.000 0.449 263 K N 0.623 120.648 120.400 -0.624 0.000 2.026 263 K HA -0.164 4.138 4.320 -0.030 0.000 0.208 263 K C 2.282 178.190 176.600 -1.152 0.000 1.048 263 K CA 0.671 56.329 56.287 -1.048 0.000 0.929 263 K CB -0.702 31.049 32.500 -1.250 0.000 0.713 263 K HN 0.204 nan 8.250 nan 0.000 0.439 264 L N 1.604 122.442 121.223 -0.641 0.000 2.042 264 L HA -0.156 4.166 4.340 -0.030 0.000 0.210 264 L C 2.039 178.857 176.870 -0.086 0.000 1.076 264 L CA 1.901 56.639 54.840 -0.171 0.000 0.749 264 L CB -0.910 41.242 42.059 0.154 0.000 0.893 264 L HN 0.152 nan 8.230 nan 0.000 0.432 265 T N -0.732 113.700 114.554 -0.204 0.000 2.777 265 T HA -0.163 4.169 4.350 -0.030 0.000 0.266 265 T C 1.698 176.323 174.700 -0.124 0.000 1.040 265 T CA 1.667 63.674 62.100 -0.154 0.000 1.141 265 T CB -0.165 68.492 68.868 -0.350 0.000 0.868 265 T HN 0.469 nan 8.240 nan 0.000 0.444 266 E N -0.091 119.970 120.200 -0.231 0.000 2.072 266 E HA -0.109 4.223 4.350 -0.030 0.000 0.191 266 E C 2.034 178.677 176.600 0.072 0.000 0.985 266 E CA 0.901 57.228 56.400 -0.123 0.000 0.801 266 E CB -0.075 29.504 29.700 -0.202 0.000 0.750 266 E HN 0.543 nan 8.360 nan 0.000 0.452 267 W N 0.830 122.133 121.300 0.005 0.000 2.421 267 W HA -0.064 4.577 4.660 -0.032 0.000 0.270 267 W C 1.985 178.529 176.519 0.041 0.000 1.233 267 W CA 1.581 58.944 57.345 0.029 0.000 1.226 267 W CB -0.817 28.671 29.460 0.047 0.000 1.121 267 W HN 0.126 nan 8.180 nan 0.000 0.579 268 T N -3.177 111.524 114.554 0.246 0.000 3.129 268 T HA 0.170 4.501 4.350 -0.030 0.000 0.267 268 T C 0.861 175.629 174.700 0.113 0.000 1.018 268 T CA 0.178 62.382 62.100 0.174 0.000 0.903 268 T CB -0.338 68.634 68.868 0.174 0.000 1.067 268 T HN -0.056 nan 8.240 nan 0.000 0.549 269 S N 0.992 116.749 115.700 0.095 0.000 2.576 269 S HA 0.182 4.634 4.470 -0.030 0.000 0.272 269 S C 1.387 176.024 174.600 0.061 0.000 1.352 269 S CA -0.241 57.997 58.200 0.063 0.000 1.021 269 S CB 0.897 64.124 63.200 0.045 0.000 0.887 269 S HN 0.205 nan 8.310 nan 0.000 0.542 270 S N 1.663 117.391 115.700 0.048 0.000 2.419 270 S HA -0.103 4.349 4.470 -0.030 0.000 0.235 270 S C 1.745 176.368 174.600 0.038 0.000 1.019 270 S CA 1.047 59.272 58.200 0.041 0.000 0.982 270 S CB -0.593 62.627 63.200 0.033 0.000 0.789 270 S HN 0.762 nan 8.310 nan 0.000 0.490 271 N N 0.674 119.397 118.700 0.038 0.000 2.376 271 N HA 0.044 4.766 4.740 -0.030 0.000 0.177 271 N C 1.498 177.034 175.510 0.043 0.000 1.024 271 N CA 0.631 53.702 53.050 0.035 0.000 0.893 271 N CB 0.087 38.593 38.487 0.031 0.000 0.980 271 N HN 0.229 nan 8.380 nan 0.000 0.439 272 V N 1.059 121.008 119.914 0.058 0.000 2.535 272 V HA 0.054 4.156 4.120 -0.030 0.000 0.246 272 V C 1.238 177.370 176.094 0.063 0.000 1.045 272 V CA 0.745 63.087 62.300 0.070 0.000 1.058 272 V CB -0.006 31.882 31.823 0.108 0.000 0.689 272 V HN 0.202 nan 8.190 nan 0.000 0.461 273 M N 0.926 120.564 119.600 0.063 0.000 2.235 273 M HA 0.376 4.838 4.480 -0.030 0.000 0.351 273 M C -0.416 175.906 176.300 0.037 0.000 1.178 273 M CA 0.718 56.049 55.300 0.052 0.000 1.143 273 M CB 0.592 33.226 32.600 0.056 0.000 1.530 273 M HN 0.305 nan 8.290 nan 0.000 0.461 274 E N 1.083 121.300 120.200 0.029 0.000 2.304 274 E HA 0.229 4.561 4.350 -0.030 0.000 0.277 274 E C -1.153 175.455 176.600 0.014 0.000 0.898 274 E CA -0.721 55.691 56.400 0.020 0.000 0.764 274 E CB 2.102 31.814 29.700 0.020 0.000 1.216 274 E HN 0.423 nan 8.360 nan 0.000 0.419 275 E N 2.973 123.174 120.200 0.001 0.000 2.351 275 E HA 0.141 4.473 4.350 -0.030 0.000 0.266 275 E C -0.418 176.175 176.600 -0.012 0.000 1.031 275 E CA 0.466 56.858 56.400 -0.014 0.000 0.911 275 E CB 0.637 30.315 29.700 -0.036 0.000 0.986 275 E HN 0.287 nan 8.360 nan 0.000 0.446 276 R N 2.434 122.932 120.500 -0.003 0.000 2.698 276 R HA 0.247 4.568 4.340 -0.030 0.000 0.275 276 R C -0.625 175.677 176.300 0.002 0.000 1.001 276 R CA -1.079 55.023 56.100 0.003 0.000 0.896 276 R CB 1.745 32.059 30.300 0.024 0.000 1.218 276 R HN 0.137 nan 8.270 nan 0.000 0.462 277 K N 2.589 122.984 120.400 -0.009 0.000 2.378 277 K HA 0.299 4.600 4.320 -0.030 0.000 0.288 277 K C -0.652 175.964 176.600 0.027 0.000 1.057 277 K CA 0.191 56.470 56.287 -0.014 0.000 0.971 277 K CB 0.172 32.658 32.500 -0.023 0.000 0.975 277 K HN 0.507 nan 8.250 nan 0.000 0.475 278 I N 2.469 123.074 120.570 0.059 0.000 2.865 278 I HA 0.334 4.485 4.170 -0.030 0.000 0.302 278 I C -1.087 175.055 176.117 0.043 0.000 1.140 278 I CA -0.995 60.350 61.300 0.074 0.000 1.021 278 I CB 1.741 39.797 38.000 0.094 0.000 1.233 278 I HN 0.475 nan 8.210 nan 0.000 0.427 279 K N 5.072 125.512 120.400 0.066 0.000 2.276 279 K HA 0.457 4.759 4.320 -0.030 0.000 0.285 279 K C -1.255 175.346 176.600 0.002 0.000 1.062 279 K CA -0.470 55.827 56.287 0.017 0.000 0.918 279 K CB 1.550 34.197 32.500 0.245 0.000 1.055 279 K HN 0.309 nan 8.250 nan 0.000 0.477 280 V N 4.826 124.606 119.914 -0.224 0.000 2.398 280 V HA 0.254 4.355 4.120 -0.030 0.000 0.286 280 V C -1.002 175.013 176.094 -0.131 0.000 1.026 280 V CA -0.822 61.393 62.300 -0.141 0.000 0.868 280 V CB 0.530 32.123 31.823 -0.384 0.000 0.982 280 V HN 0.569 nan 8.190 nan 0.000 0.443 281 Y N 5.439 125.830 120.300 0.151 0.000 2.328 281 Y HA 0.718 5.250 4.550 -0.031 0.000 0.333 281 Y C -0.310 175.600 175.900 0.017 0.000 0.958 281 Y CA -0.618 57.564 58.100 0.138 0.000 1.167 281 Y CB 1.787 40.322 38.460 0.124 0.000 1.151 281 Y HN 0.521 nan 8.280 nan 0.000 0.470 282 L N 7.444 128.678 121.223 0.019 0.000 2.436 282 L HA 0.696 5.018 4.340 -0.030 0.000 0.268 282 L C -2.750 174.041 176.870 -0.132 0.000 0.974 282 L CA -2.347 52.419 54.840 -0.123 0.000 0.826 282 L CB 2.293 44.177 42.059 -0.291 0.000 1.291 282 L HN 0.254 nan 8.230 nan 0.000 0.406 283 P HA 0.214 nan 4.420 nan 0.000 0.277 283 P C -1.020 176.212 177.300 -0.114 0.000 1.240 283 P CA -0.422 62.654 63.100 -0.040 0.000 0.798 283 P CB 0.759 32.455 31.700 -0.008 0.000 0.979 284 R N 2.028 122.456 120.500 -0.120 0.000 2.590 284 R HA 0.401 4.723 4.340 -0.030 0.000 0.274 284 R C 0.277 176.494 176.300 -0.138 0.000 1.061 284 R CA 0.194 56.224 56.100 -0.118 0.000 1.081 284 R CB 0.011 30.257 30.300 -0.090 0.000 0.984 284 R HN 0.539 nan 8.270 nan 0.000 0.448 285 M N 1.708 121.214 119.600 -0.157 0.000 2.446 285 M HA 0.315 4.777 4.480 -0.030 0.000 0.294 285 M C -0.626 175.531 176.300 -0.239 0.000 1.158 285 M CA -0.474 54.694 55.300 -0.220 0.000 0.899 285 M CB 2.816 35.243 32.600 -0.288 0.000 1.687 285 M HN 0.279 nan 8.290 nan 0.000 0.455 286 K N 3.237 123.487 120.400 -0.250 0.000 2.530 286 K HA 0.484 4.786 4.320 -0.030 0.000 0.230 286 K C -1.446 174.943 176.600 -0.352 0.000 1.002 286 K CA -0.418 55.701 56.287 -0.279 0.000 1.014 286 K CB 0.832 33.236 32.500 -0.160 0.000 1.286 286 K HN 0.616 nan 8.250 nan 0.000 0.480 287 M N 2.642 121.926 119.600 -0.526 0.000 2.188 287 M HA 0.330 4.792 4.480 -0.030 0.000 0.357 287 M C -0.528 175.524 176.300 -0.414 0.000 1.204 287 M CA -0.054 54.920 55.300 -0.544 0.000 1.095 287 M CB 0.945 32.923 32.600 -1.038 0.000 1.604 287 M HN 0.558 nan 8.290 nan 0.000 0.464 288 E N 2.032 122.181 120.200 -0.085 0.000 2.406 288 E HA 0.367 4.699 4.350 -0.030 0.000 0.297 288 E C -1.605 175.071 176.600 0.127 0.000 0.917 288 E CA -0.251 56.218 56.400 0.114 0.000 0.795 288 E CB 1.738 31.526 29.700 0.145 0.000 1.285 288 E HN 0.566 nan 8.360 nan 0.000 0.400 289 E N 2.677 122.976 120.200 0.164 0.000 2.390 289 E HA 0.414 4.745 4.350 -0.030 0.000 0.277 289 E C -1.386 175.089 176.600 -0.207 0.000 0.939 289 E CA -0.782 55.579 56.400 -0.064 0.000 0.769 289 E CB 2.468 32.153 29.700 -0.025 0.000 1.251 289 E HN 0.395 nan 8.360 nan 0.000 0.450 290 K N 1.611 121.731 120.400 -0.467 0.000 2.427 290 K HA 0.532 4.833 4.320 -0.030 0.000 0.252 290 K C -1.653 174.624 176.600 -0.539 0.000 0.931 290 K CA -0.495 55.596 56.287 -0.327 0.000 0.793 290 K CB 1.148 33.572 32.500 -0.126 0.000 1.211 290 K HN 0.422 nan 8.250 nan 0.000 0.426 291 Y N 1.077 121.445 120.300 0.114 0.000 2.499 291 Y HA 0.271 4.802 4.550 -0.032 0.000 0.347 291 Y C 0.079 176.031 175.900 0.088 0.000 0.987 291 Y CA -1.168 56.994 58.100 0.103 0.000 1.044 291 Y CB 1.615 40.128 38.460 0.088 0.000 1.245 291 Y HN 0.535 nan 8.280 nan 0.000 0.461 292 N N 2.976 121.801 118.700 0.209 0.000 2.415 292 N HA 0.084 4.805 4.740 -0.030 0.000 0.250 292 N C 0.375 175.923 175.510 0.064 0.000 1.127 292 N CA 0.384 53.489 53.050 0.093 0.000 0.945 292 N CB 0.485 38.989 38.487 0.028 0.000 1.196 292 N HN 0.858 nan 8.380 nan 0.000 0.499 293 L N 2.153 123.419 121.223 0.072 0.000 2.265 293 L HA -0.145 4.177 4.340 -0.030 0.000 0.215 293 L C 1.852 178.653 176.870 -0.115 0.000 1.117 293 L CA 0.925 55.786 54.840 0.034 0.000 0.782 293 L CB -0.316 41.813 42.059 0.117 0.000 0.914 293 L HN 0.482 nan 8.230 nan 0.000 0.441 294 T N -0.965 113.421 114.554 -0.281 0.000 2.708 294 T HA -0.168 4.163 4.350 -0.030 0.000 0.266 294 T C 2.112 176.528 174.700 -0.473 0.000 1.037 294 T CA 1.755 63.406 62.100 -0.749 0.000 1.146 294 T CB -0.148 68.319 68.868 -0.669 0.000 0.865 294 T HN 0.344 nan 8.240 nan 0.000 0.435 295 S N 1.133 116.685 115.700 -0.246 0.000 2.356 295 S HA -0.093 4.359 4.470 -0.030 0.000 0.223 295 S C 2.357 176.900 174.600 -0.096 0.000 1.032 295 S CA 0.971 59.080 58.200 -0.151 0.000 1.005 295 S CB -0.670 62.466 63.200 -0.106 0.000 0.867 295 S HN 0.280 nan 8.310 nan 0.000 0.449 296 V N 2.405 122.273 119.914 -0.076 0.000 2.261 296 V HA -0.148 3.953 4.120 -0.030 0.000 0.246 296 V C 2.263 178.327 176.094 -0.051 0.000 1.047 296 V CA 1.619 63.878 62.300 -0.068 0.000 1.015 296 V CB -0.850 30.909 31.823 -0.107 0.000 0.642 296 V HN 0.410 nan 8.190 nan 0.000 0.446 297 L N -1.231 119.986 121.223 -0.010 0.000 2.083 297 L HA -0.202 4.120 4.340 -0.030 0.000 0.209 297 L C 2.560 179.500 176.870 0.117 0.000 1.083 297 L CA 1.581 56.478 54.840 0.095 0.000 0.752 297 L CB -0.511 41.701 42.059 0.254 0.000 0.899 297 L HN 0.322 nan 8.230 nan 0.000 0.433 298 M N -0.369 119.269 119.600 0.063 0.000 2.086 298 M HA -0.185 4.276 4.480 -0.030 0.000 0.261 298 M C 2.461 178.785 176.300 0.040 0.000 1.067 298 M CA 1.948 57.296 55.300 0.079 0.000 1.116 298 M CB -0.468 32.127 32.600 -0.008 0.000 1.348 298 M HN 0.315 nan 8.290 nan 0.000 0.407 299 A N -0.349 122.475 122.820 0.006 0.000 2.121 299 A HA -0.087 4.215 4.320 -0.030 0.000 0.218 299 A C 1.952 179.533 177.584 -0.005 0.000 1.154 299 A CA 1.228 53.266 52.037 0.001 0.000 0.679 299 A CB -0.574 18.426 19.000 -0.001 0.000 0.795 299 A HN 0.516 nan 8.150 nan 0.000 0.458 300 M N -2.110 117.490 119.600 -0.000 0.000 2.509 300 M HA 0.198 4.660 4.480 -0.030 0.000 0.250 300 M C 1.327 177.635 176.300 0.013 0.000 1.132 300 M CA 0.926 56.221 55.300 -0.008 0.000 1.080 300 M CB 0.558 33.147 32.600 -0.018 0.000 1.408 300 M HN 0.579 nan 8.290 nan 0.000 0.484 301 G N 1.195 110.016 108.800 0.034 0.000 2.227 301 G HA2 -0.111 3.831 3.960 -0.030 0.000 0.168 301 G HA3 -0.111 3.831 3.960 -0.030 0.000 0.168 301 G C -0.028 174.902 174.900 0.050 0.000 1.006 301 G CA -0.730 44.390 45.100 0.033 0.000 0.684 301 G HN 0.355 nan 8.290 nan 0.000 0.489 302 I N 2.846 123.474 120.570 0.097 0.000 2.306 302 I HA 0.389 4.541 4.170 -0.030 0.000 0.288 302 I C 1.438 177.683 176.117 0.215 0.000 1.036 302 I CA 0.345 61.710 61.300 0.108 0.000 1.221 302 I CB 1.431 39.503 38.000 0.120 0.000 1.385 302 I HN 0.245 nan 8.210 nan 0.000 0.472 303 T N -0.993 113.639 114.554 0.129 0.000 3.028 303 T HA 0.066 4.398 4.350 -0.030 0.000 0.250 303 T C 1.113 175.880 174.700 0.111 0.000 0.979 303 T CA 0.002 62.219 62.100 0.195 0.000 1.004 303 T CB 0.084 69.023 68.868 0.119 0.000 1.120 303 T HN 0.272 nan 8.240 nan 0.000 0.482 304 D N 1.808 122.213 120.400 0.010 0.000 2.104 304 D HA -0.054 4.568 4.640 -0.030 0.000 0.194 304 D C 2.117 178.359 176.300 -0.097 0.000 0.994 304 D CA 0.899 54.885 54.000 -0.024 0.000 0.830 304 D CB -0.719 40.063 40.800 -0.030 0.000 0.959 304 D HN 0.217 nan 8.370 nan 0.000 0.452 305 V N -0.051 119.713 119.914 -0.250 0.000 2.660 305 V HA -0.235 3.867 4.120 -0.030 0.000 0.257 305 V C 1.060 176.903 176.094 -0.418 0.000 1.088 305 V CA 1.383 63.446 62.300 -0.395 0.000 1.106 305 V CB -0.419 31.060 31.823 -0.573 0.000 0.686 305 V HN 0.116 nan 8.190 nan 0.000 0.481 306 F N 0.179 120.128 119.950 -0.002 0.000 2.693 306 F HA 0.321 4.828 4.527 -0.032 0.000 0.303 306 F C 1.139 176.934 175.800 -0.008 0.000 1.097 306 F CA 0.306 58.302 58.000 -0.006 0.000 1.330 306 F CB -0.338 38.661 39.000 -0.002 0.000 1.067 306 F HN 0.256 nan 8.300 nan 0.000 0.565 307 S N -2.257 113.507 115.700 0.107 0.000 2.671 307 S HA 0.331 4.783 4.470 -0.030 0.000 0.299 307 S C 1.045 175.667 174.600 0.037 0.000 1.116 307 S CA -0.233 58.012 58.200 0.074 0.000 0.912 307 S CB 1.481 64.721 63.200 0.067 0.000 1.130 307 S HN -0.100 nan 8.310 nan 0.000 0.501 308 S N 0.588 116.310 115.700 0.036 0.000 2.465 308 S HA -0.114 4.337 4.470 -0.030 0.000 0.241 308 S C 1.723 176.334 174.600 0.018 0.000 1.000 308 S CA 1.625 59.842 58.200 0.030 0.000 0.964 308 S CB -0.996 62.222 63.200 0.031 0.000 0.763 308 S HN 0.975 nan 8.310 nan 0.000 0.512 309 S N 0.561 116.270 115.700 0.014 0.000 2.603 309 S HA 0.481 4.933 4.470 -0.030 0.000 0.220 309 S C 0.698 175.292 174.600 -0.009 0.000 0.967 309 S CA 0.221 58.424 58.200 0.005 0.000 0.920 309 S CB -0.388 62.817 63.200 0.008 0.000 0.773 309 S HN 0.607 nan 8.310 nan 0.000 0.529 310 A N 2.281 125.091 122.820 -0.018 0.000 2.555 310 A HA 0.293 4.595 4.320 -0.030 0.000 0.233 310 A C 0.469 178.025 177.584 -0.047 0.000 1.060 310 A CA -0.079 51.928 52.037 -0.049 0.000 0.759 310 A CB -0.135 18.823 19.000 -0.070 0.000 0.995 310 A HN 0.476 nan 8.150 nan 0.000 0.506 311 N N 2.180 120.844 118.700 -0.060 0.000 2.776 311 N HA 0.331 5.053 4.740 -0.030 0.000 0.245 311 N C -0.991 174.469 175.510 -0.083 0.000 1.121 311 N CA -0.211 52.804 53.050 -0.057 0.000 0.852 311 N CB 0.398 38.858 38.487 -0.045 0.000 1.142 311 N HN 0.547 nan 8.380 nan 0.000 0.514 312 L N 2.132 123.296 121.223 -0.099 0.000 3.108 312 L HA 0.176 4.498 4.340 -0.030 0.000 0.251 312 L C 1.528 178.312 176.870 -0.144 0.000 1.315 312 L CA -0.176 54.578 54.840 -0.143 0.000 1.048 312 L CB 0.135 42.090 42.059 -0.173 0.000 1.432 312 L HN 0.405 nan 8.230 nan 0.000 0.543 313 S N -1.857 113.781 115.700 -0.102 0.000 2.595 313 S HA -0.042 4.410 4.470 -0.030 0.000 0.235 313 S C 1.628 176.166 174.600 -0.103 0.000 0.974 313 S CA 0.627 58.779 58.200 -0.082 0.000 0.942 313 S CB -0.060 63.109 63.200 -0.052 0.000 0.766 313 S HN 0.508 nan 8.310 nan 0.000 0.536 314 G N 0.694 109.401 108.800 -0.154 0.000 2.887 314 G HA2 0.331 4.273 3.960 -0.030 0.000 0.211 314 G HA3 0.331 4.273 3.960 -0.030 0.000 0.211 314 G C 1.106 175.828 174.900 -0.297 0.000 1.152 314 G CA 0.063 45.063 45.100 -0.166 0.000 0.769 314 G HN 0.583 nan 8.290 nan 0.000 0.541 315 I N -0.826 119.500 120.570 -0.407 0.000 3.039 315 I HA 0.215 4.367 4.170 -0.030 0.000 0.270 315 I C 1.224 177.196 176.117 -0.242 0.000 1.150 315 I CA 0.316 61.245 61.300 -0.617 0.000 1.448 315 I CB 0.646 38.224 38.000 -0.703 0.000 1.197 315 I HN 0.167 nan 8.210 nan 0.000 0.450 316 S N -1.202 114.411 115.700 -0.146 0.000 2.840 316 S HA 0.446 4.898 4.470 -0.030 0.000 0.307 316 S C 0.173 174.764 174.600 -0.015 0.000 1.180 316 S CA -0.286 57.894 58.200 -0.034 0.000 0.846 316 S CB 1.747 64.969 63.200 0.035 0.000 1.233 316 S HN 0.023 nan 8.310 nan 0.000 0.548 317 S N 0.318 116.034 115.700 0.025 0.000 2.604 317 S HA 0.461 4.913 4.470 -0.030 0.000 0.235 317 S C 0.330 174.955 174.600 0.042 0.000 1.043 317 S CA 0.143 58.354 58.200 0.019 0.000 0.997 317 S CB 0.592 63.798 63.200 0.011 0.000 0.956 317 S HN 0.948 nan 8.310 nan 0.000 0.535 318 A N 2.050 124.923 122.820 0.088 0.000 2.477 318 A HA 0.432 4.734 4.320 -0.030 0.000 0.246 318 A C 0.285 177.949 177.584 0.134 0.000 1.078 318 A CA -0.100 51.998 52.037 0.102 0.000 0.770 318 A CB 0.154 19.236 19.000 0.136 0.000 1.011 318 A HN 0.310 nan 8.150 nan 0.000 0.494 322 K N 3.996 124.315 120.400 -0.134 0.000 2.548 322 K HA 0.668 4.970 4.320 -0.030 0.000 0.282 322 K C -1.324 175.243 176.600 -0.056 0.000 1.006 322 K CA -1.006 55.234 56.287 -0.078 0.000 0.892 322 K CB 1.843 34.335 32.500 -0.014 0.000 1.499 322 K HN 0.432 nan 8.250 nan 0.000 0.433 323 I N 2.657 123.222 120.570 -0.009 0.000 2.322 323 I HA 0.033 4.185 4.170 -0.030 0.000 0.292 323 I C 0.500 176.721 176.117 0.174 0.000 1.060 323 I CA -0.279 61.073 61.300 0.087 0.000 1.309 323 I CB 1.327 39.410 38.000 0.137 0.000 1.415 323 I HN 0.728 nan 8.210 nan 0.000 0.492 324 S N 4.821 120.558 115.700 0.063 0.000 2.478 324 S HA 0.098 4.550 4.470 -0.030 0.000 0.222 324 S C 0.485 175.090 174.600 0.008 0.000 1.008 324 S CA 0.341 58.551 58.200 0.017 0.000 0.928 324 S CB 0.080 63.229 63.200 -0.086 0.000 0.781 324 S HN 0.613 nan 8.310 nan 0.000 0.518 325 Q N -0.796 119.025 119.800 0.035 0.000 2.426 325 Q HA 0.672 4.994 4.340 -0.030 0.000 0.278 325 Q C -1.678 174.378 176.000 0.093 0.000 1.007 325 Q CA -0.465 55.351 55.803 0.021 0.000 0.850 325 Q CB 2.305 31.035 28.738 -0.014 0.000 1.427 325 Q HN 0.156 nan 8.270 nan 0.000 0.391 326 A N 0.919 123.789 122.820 0.085 0.000 2.437 326 A HA 0.720 5.022 4.320 -0.030 0.000 0.293 326 A C -1.570 176.090 177.584 0.126 0.000 1.038 326 A CA -0.603 51.524 52.037 0.150 0.000 0.708 326 A CB 1.745 20.884 19.000 0.232 0.000 1.251 326 A HN 0.346 nan 8.150 nan 0.000 0.409 327 V N 2.801 122.814 119.914 0.164 0.000 2.789 327 V HA 0.745 4.847 4.120 -0.030 0.000 0.311 327 V C -1.385 174.857 176.094 0.248 0.000 1.073 327 V CA -0.508 61.897 62.300 0.174 0.000 0.921 327 V CB 2.119 34.017 31.823 0.124 0.000 1.009 327 V HN 1.165 nan 8.190 nan 0.000 0.426 328 H N 4.602 123.770 119.070 0.163 0.000 2.529 328 H HA 0.870 5.410 4.556 -0.027 0.000 0.348 328 H C -0.503 174.938 175.328 0.188 0.000 1.079 328 H CA 0.360 56.523 56.048 0.191 0.000 1.198 328 H CB 1.860 31.757 29.762 0.225 0.000 1.521 328 H HN 1.033 nan 8.280 nan 0.000 0.514 329 A N 3.570 126.191 122.820 -0.332 0.000 2.427 329 A HA 0.821 5.123 4.320 -0.030 0.000 0.298 329 A C -1.446 175.982 177.584 -0.258 0.000 1.036 329 A CA -0.105 51.811 52.037 -0.203 0.000 0.701 329 A CB 1.093 20.062 19.000 -0.052 0.000 1.250 329 A HN 0.949 nan 8.150 nan 0.000 0.412 330 A N 1.586 124.380 122.820 -0.043 0.000 2.422 330 A HA 0.774 5.076 4.320 -0.030 0.000 0.302 330 A C -1.121 176.735 177.584 0.454 0.000 1.041 330 A CA -0.367 51.762 52.037 0.154 0.000 0.708 330 A CB 1.050 20.081 19.000 0.052 0.000 1.257 330 A HN 1.417 nan 8.150 nan 0.000 0.414 331 H N 0.728 120.016 119.070 0.362 0.000 2.667 331 H HA 0.772 5.313 4.556 -0.026 0.000 0.353 331 H C -0.670 174.781 175.328 0.206 0.000 1.072 331 H CA 0.280 56.484 56.048 0.260 0.000 1.214 331 H CB 1.697 31.509 29.762 0.084 0.000 1.600 331 H HN 1.151 nan 8.280 nan 0.000 0.527 332 A N 4.181 126.780 122.820 -0.368 0.000 2.540 332 A HA 0.416 4.718 4.320 -0.030 0.000 0.297 332 A C -1.291 176.021 177.584 -0.453 0.000 1.056 332 A CA -0.812 51.065 52.037 -0.267 0.000 0.700 332 A CB 1.582 20.496 19.000 -0.142 0.000 1.280 332 A HN 0.774 nan 8.150 nan 0.000 0.398 333 E N 1.640 121.681 120.200 -0.265 0.000 2.151 333 E HA 0.494 4.826 4.350 -0.030 0.000 0.275 333 E C -0.990 175.507 176.600 -0.172 0.000 0.936 333 E CA -0.652 55.613 56.400 -0.225 0.000 0.777 333 E CB 1.734 31.363 29.700 -0.118 0.000 1.108 333 E HN 0.472 nan 8.360 nan 0.000 0.401 334 I N 4.251 124.732 120.570 -0.148 0.000 2.339 334 I HA 0.271 4.423 4.170 -0.030 0.000 0.290 334 I C -0.105 176.003 176.117 -0.015 0.000 0.994 334 I CA -0.587 60.684 61.300 -0.049 0.000 1.191 334 I CB 0.390 38.382 38.000 -0.013 0.000 1.343 334 I HN 0.611 nan 8.210 nan 0.000 0.458 335 N N 4.173 122.902 118.700 0.049 0.000 3.506 335 N HA 0.263 4.985 4.740 -0.030 0.000 0.331 335 N C 0.230 175.884 175.510 0.240 0.000 1.631 335 N CA -0.594 52.496 53.050 0.067 0.000 0.786 335 N CB 0.585 39.078 38.487 0.010 0.000 2.023 335 N HN 0.165 nan 8.380 nan 0.000 0.621 336 E N 0.052 120.364 120.200 0.185 0.000 2.208 336 E HA 0.223 4.555 4.350 -0.030 0.000 0.193 336 E C 0.189 177.059 176.600 0.450 0.000 0.988 336 E CA 0.931 57.541 56.400 0.350 0.000 0.828 336 E CB -0.439 29.396 29.700 0.225 0.000 0.763 336 E HN 0.670 nan 8.360 nan 0.000 0.478 337 A N 1.070 124.042 122.820 0.254 0.000 2.591 337 A HA 0.382 4.684 4.320 -0.030 0.000 0.244 337 A C 0.677 178.416 177.584 0.258 0.000 1.031 337 A CA 1.163 53.311 52.037 0.185 0.000 0.767 337 A CB -0.248 18.790 19.000 0.063 0.000 0.942 337 A HN 0.220 nan 8.150 nan 0.000 0.514 338 G N 0.987 109.924 108.800 0.228 0.000 2.682 338 G HA2 0.476 4.418 3.960 -0.030 0.000 0.290 338 G HA3 0.476 4.418 3.960 -0.030 0.000 0.290 338 G C 0.364 175.351 174.900 0.145 0.000 1.425 338 G CA -0.122 45.124 45.100 0.244 0.000 0.807 338 G HN 0.749 nan 8.290 nan 0.000 0.482 339 R N -0.645 119.934 120.500 0.132 0.000 2.080 339 R HA 0.187 4.509 4.340 -0.030 0.000 0.222 339 R C 0.374 176.706 176.300 0.052 0.000 1.107 339 R CA 1.157 57.307 56.100 0.083 0.000 0.980 339 R CB 0.069 30.419 30.300 0.082 0.000 0.879 339 R HN 0.632 nan 8.270 nan 0.000 0.439 340 E N -0.427 119.797 120.200 0.039 0.000 2.359 340 E HA 0.420 4.752 4.350 -0.030 0.000 0.266 340 E C -1.772 174.817 176.600 -0.018 0.000 0.920 340 E CA -0.895 55.508 56.400 0.004 0.000 0.788 340 E CB 2.842 32.532 29.700 -0.015 0.000 1.279 340 E HN -0.064 nan 8.360 nan 0.000 0.438 341 V N 0.850 120.745 119.914 -0.031 0.000 3.114 341 V HA 0.366 4.468 4.120 -0.030 0.000 0.308 341 V C -1.181 174.876 176.094 -0.062 0.000 1.168 341 V CA -0.735 61.533 62.300 -0.053 0.000 1.015 341 V CB 2.249 34.056 31.823 -0.027 0.000 1.050 341 V HN 0.492 nan 8.190 nan 0.000 0.433 342 V N 4.096 123.960 119.914 -0.082 0.000 2.775 342 V HA 0.578 4.680 4.120 -0.030 0.000 0.299 342 V C 1.248 177.314 176.094 -0.046 0.000 1.062 342 V CA 0.587 62.843 62.300 -0.075 0.000 1.063 342 V CB 1.017 32.782 31.823 -0.096 0.000 0.994 342 V HN 1.126 nan 8.190 nan 0.000 0.483 346 E N 1.457 121.649 120.200 -0.013 0.000 2.072 346 E HA 0.128 4.460 4.350 -0.030 0.000 0.191 346 E C 2.097 178.687 176.600 -0.016 0.000 0.985 346 E CA 1.616 58.005 56.400 -0.020 0.000 0.801 346 E CB -0.381 29.299 29.700 -0.033 0.000 0.750 346 E HN 0.706 nan 8.360 nan 0.000 0.452 347 A N 1.030 123.841 122.820 -0.015 0.000 1.908 347 A HA -0.138 4.164 4.320 -0.030 0.000 0.218 347 A C 2.486 180.082 177.584 0.020 0.000 1.181 347 A CA 1.937 53.971 52.037 -0.005 0.000 0.627 347 A CB -1.454 17.547 19.000 0.000 0.000 0.818 347 A HN 0.358 nan 8.150 nan 0.000 0.445 348 G N -0.699 108.113 108.800 0.020 0.000 2.440 348 G HA2 -0.147 3.794 3.960 -0.030 0.000 0.218 348 G HA3 -0.147 3.794 3.960 -0.030 0.000 0.218 348 G C 1.483 176.397 174.900 0.022 0.000 1.154 348 G CA 1.266 46.382 45.100 0.026 0.000 0.767 348 G HN 0.353 nan 8.290 nan 0.000 0.552 349 V N 1.119 121.040 119.914 0.012 0.000 2.515 349 V HA -0.113 3.988 4.120 -0.030 0.000 0.250 349 V C 2.416 178.519 176.094 0.014 0.000 1.058 349 V CA 1.995 64.300 62.300 0.009 0.000 1.064 349 V CB -0.232 31.591 31.823 0.000 0.000 0.675 349 V HN 0.316 nan 8.190 nan 0.000 0.461 350 D N 0.282 120.691 120.400 0.015 0.000 2.162 350 D HA -0.033 4.589 4.640 -0.030 0.000 0.203 350 D C 2.299 178.628 176.300 0.049 0.000 0.967 350 D CA 1.305 55.318 54.000 0.021 0.000 0.840 350 D CB -0.249 40.553 40.800 0.004 0.000 0.972 350 D HN 0.376 nan 8.370 nan 0.000 0.482 351 A N 1.554 124.413 122.820 0.066 0.000 1.916 351 A HA -0.273 4.029 4.320 -0.030 0.000 0.224 351 A C 2.124 179.752 177.584 0.075 0.000 1.366 351 A CA 3.126 55.218 52.037 0.091 0.000 0.692 351 A CB -0.726 18.317 19.000 0.072 0.000 0.841 351 A HN 0.315 nan 8.150 nan 0.000 0.480 352 A N -1.546 121.304 122.820 0.050 0.000 2.430 352 A HA 0.440 4.742 4.320 -0.030 0.000 0.243 352 A C 1.820 179.424 177.584 0.034 0.000 1.254 352 A CA 1.118 53.179 52.037 0.040 0.000 0.914 352 A CB -0.144 18.873 19.000 0.029 0.000 0.998 352 A HN 1.001 nan 8.150 nan 0.000 0.515 353 S N -1.443 114.277 115.700 0.034 0.000 2.514 353 S HA 0.209 4.661 4.470 -0.030 0.000 0.223 353 S C 0.330 174.948 174.600 0.030 0.000 1.046 353 S CA 0.117 58.333 58.200 0.025 0.000 0.914 353 S CB -0.197 63.014 63.200 0.017 0.000 0.807 353 S HN 0.058 nan 8.310 nan 0.000 0.497 354 V N 3.710 123.649 119.914 0.041 0.000 2.432 354 V HA 0.414 4.515 4.120 -0.030 0.000 0.275 354 V C 1.065 177.197 176.094 0.065 0.000 1.043 354 V CA 0.265 62.593 62.300 0.047 0.000 0.925 354 V CB 1.194 33.047 31.823 0.048 0.000 0.985 354 V HN 0.637 nan 8.190 nan 0.000 0.466 355 S N 2.320 118.055 115.700 0.057 0.000 2.527 355 S HA 0.131 4.583 4.470 -0.030 0.000 0.227 355 S C 0.670 175.314 174.600 0.074 0.000 1.059 355 S CA -0.220 58.017 58.200 0.062 0.000 0.919 355 S CB 0.006 63.231 63.200 0.042 0.000 0.805 355 S HN 0.753 nan 8.310 nan 0.000 0.500 356 E N 2.542 122.784 120.200 0.070 0.000 2.376 356 E HA 0.173 4.505 4.350 -0.030 0.000 0.266 356 E C -0.321 176.349 176.600 0.117 0.000 1.009 356 E CA -0.093 56.355 56.400 0.080 0.000 0.902 356 E CB 0.401 30.142 29.700 0.067 0.000 0.972 356 E HN 0.666 nan 8.360 nan 0.000 0.439 357 E N 3.600 123.882 120.200 0.137 0.000 2.416 357 E HA 0.416 4.748 4.350 -0.030 0.000 0.273 357 E C -1.483 175.249 176.600 0.220 0.000 0.935 357 E CA -0.976 55.547 56.400 0.205 0.000 0.784 357 E CB 1.114 30.975 29.700 0.269 0.000 1.301 357 E HN 0.395 nan 8.360 nan 0.000 0.454 358 F N 1.684 121.686 119.950 0.087 0.000 2.610 358 F HA 0.417 4.926 4.527 -0.031 0.000 0.355 358 F C -0.925 174.922 175.800 0.077 0.000 1.140 358 F CA -0.643 57.367 58.000 0.016 0.000 1.037 358 F CB 1.337 40.292 39.000 -0.074 0.000 1.287 358 F HN 0.483 nan 8.300 nan 0.000 0.457 359 R N 4.915 125.346 120.500 -0.115 0.000 2.287 359 R HA 0.627 4.948 4.340 -0.030 0.000 0.316 359 R C -0.694 175.462 176.300 -0.240 0.000 1.050 359 R CA -0.382 55.691 56.100 -0.045 0.000 0.983 359 R CB 0.917 31.135 30.300 -0.137 0.000 1.140 359 R HN 0.698 nan 8.270 nan 0.000 0.528 360 A N 4.315 127.019 122.820 -0.193 0.000 3.063 360 A HA 0.061 4.363 4.320 -0.030 0.000 0.263 360 A C 0.011 177.561 177.584 -0.057 0.000 1.736 360 A CA -0.407 51.437 52.037 -0.321 0.000 1.408 360 A CB -0.300 18.404 19.000 -0.493 0.000 1.108 360 A HN 0.804 nan 8.150 nan 0.000 0.621 361 D N 0.266 120.551 120.400 -0.192 0.000 2.559 361 D HA 0.073 4.695 4.640 -0.030 0.000 0.234 361 D C 0.161 175.939 176.300 -0.870 0.000 1.226 361 D CA -0.065 53.770 54.000 -0.274 0.000 0.830 361 D CB -0.261 40.477 40.800 -0.103 0.000 1.028 361 D HN 0.639 nan 8.370 nan 0.000 0.492 362 H N -3.178 115.312 119.070 -0.968 0.000 3.017 362 H HA 0.469 5.007 4.556 -0.029 0.000 0.346 362 H C -3.307 171.867 175.328 -0.258 0.000 1.286 362 H CA -2.067 53.471 56.048 -0.849 0.000 1.120 362 H CB -0.016 29.523 29.762 -0.371 0.000 1.860 362 H HN -0.318 nan 8.280 nan 0.000 0.542 363 P HA -0.015 nan 4.420 nan 0.000 0.261 363 P C -0.784 176.652 177.300 0.226 0.000 1.165 363 P CA 0.844 64.068 63.100 0.207 0.000 0.759 363 P CB -0.124 31.685 31.700 0.182 0.000 0.772 364 F N 1.059 121.103 119.950 0.158 0.000 2.664 364 F HA 0.686 5.194 4.527 -0.033 0.000 0.317 364 F C -1.526 174.393 175.800 0.199 0.000 1.108 364 F CA -1.542 56.532 58.000 0.123 0.000 0.957 364 F CB 0.900 39.941 39.000 0.069 0.000 1.365 364 F HN -0.048 nan 8.300 nan 0.000 0.475 365 L N 1.905 123.367 121.223 0.398 0.000 2.334 365 L HA 0.714 5.036 4.340 -0.030 0.000 0.272 365 L C -1.008 176.066 176.870 0.339 0.000 1.020 365 L CA -0.972 53.964 54.840 0.159 0.000 0.812 365 L CB 1.875 43.964 42.059 0.049 0.000 1.264 365 L HN 0.810 nan 8.230 nan 0.000 0.439 366 F N 0.258 120.112 119.950 -0.160 0.000 2.654 366 F HA 0.692 5.198 4.527 -0.035 0.000 0.308 366 F C -1.028 174.672 175.800 -0.166 0.000 1.108 366 F CA -1.395 56.609 58.000 0.008 0.000 0.957 366 F CB 1.137 40.277 39.000 0.233 0.000 1.309 366 F HN 0.466 nan 8.300 nan 0.000 0.446 367 C N 4.149 123.521 119.300 0.121 0.000 2.609 367 C HA 0.819 5.261 4.460 -0.030 0.000 0.313 367 C C -0.970 174.199 174.990 0.299 0.000 1.175 367 C CA -0.681 58.422 59.018 0.141 0.000 1.434 367 C CB 0.717 28.619 27.740 0.269 0.000 2.005 367 C HN 0.853 nan 8.230 nan 0.000 0.471 368 I N 6.199 126.951 120.570 0.304 0.000 2.362 368 I HA 0.396 4.548 4.170 -0.030 0.000 0.289 368 I C -0.131 176.106 176.117 0.201 0.000 0.994 368 I CA -0.198 61.302 61.300 0.333 0.000 1.158 368 I CB 1.251 39.459 38.000 0.348 0.000 1.315 368 I HN 0.723 nan 8.210 nan 0.000 0.451 369 K N 5.197 125.710 120.400 0.189 0.000 2.281 369 K HA 0.461 4.763 4.320 -0.030 0.000 0.242 369 K C -0.609 176.055 176.600 0.106 0.000 0.971 369 K CA -0.844 55.519 56.287 0.127 0.000 0.834 369 K CB 2.129 34.712 32.500 0.140 0.000 1.181 369 K HN 0.485 nan 8.250 nan 0.000 0.435 370 H N 3.443 122.503 119.070 -0.016 0.000 2.652 370 H HA 0.168 4.704 4.556 -0.033 0.000 0.298 370 H C 0.657 175.996 175.328 0.019 0.000 1.076 370 H CA -0.242 55.785 56.048 -0.034 0.000 1.360 370 H CB 0.705 30.419 29.762 -0.080 0.000 1.421 370 H HN 0.730 nan 8.280 nan 0.000 0.464 371 I N 4.113 124.550 120.570 -0.223 0.000 2.163 371 I HA -0.300 3.852 4.170 -0.030 0.000 0.243 371 I C 2.567 178.640 176.117 -0.073 0.000 1.085 371 I CA 1.413 62.652 61.300 -0.101 0.000 1.347 371 I CB -0.362 37.595 38.000 -0.072 0.000 1.044 371 I HN 0.640 nan 8.210 nan 0.000 0.408 372 A N 0.647 123.359 122.820 -0.180 0.000 1.933 372 A HA -0.219 4.083 4.320 -0.030 0.000 0.218 372 A C 2.362 180.018 177.584 0.119 0.000 1.175 372 A CA 2.538 54.574 52.037 -0.001 0.000 0.628 372 A CB -0.982 18.036 19.000 0.029 0.000 0.814 372 A HN 0.557 nan 8.150 nan 0.000 0.444 373 T N -5.620 109.086 114.554 0.252 0.000 3.015 373 T HA 0.118 4.450 4.350 -0.030 0.000 0.250 373 T C 0.853 175.627 174.700 0.124 0.000 1.057 373 T CA 0.633 62.840 62.100 0.178 0.000 1.066 373 T CB -0.025 68.934 68.868 0.152 0.000 0.959 373 T HN 0.388 nan 8.240 nan 0.000 0.488 374 N N 0.992 119.776 118.700 0.139 0.000 2.925 374 N HA -0.118 4.604 4.740 -0.030 0.000 0.244 374 N C 0.140 175.701 175.510 0.084 0.000 1.000 374 N CA 0.784 53.904 53.050 0.116 0.000 0.895 374 N CB -1.583 36.982 38.487 0.130 0.000 1.119 374 N HN 0.868 nan 8.380 nan 0.000 0.569 375 A N 0.165 123.025 122.820 0.066 0.000 2.407 375 A HA 0.472 4.774 4.320 -0.030 0.000 0.248 375 A C 0.739 178.317 177.584 -0.011 0.000 1.082 375 A CA -0.086 51.943 52.037 -0.014 0.000 0.785 375 A CB 0.725 19.687 19.000 -0.064 0.000 1.020 375 A HN 0.062 nan 8.150 nan 0.000 0.489 376 V N 4.021 123.893 119.914 -0.069 0.000 2.432 376 V HA 0.111 4.213 4.120 -0.030 0.000 0.271 376 V C 1.101 177.110 176.094 -0.142 0.000 1.046 376 V CA 0.082 62.333 62.300 -0.082 0.000 0.945 376 V CB 0.620 32.348 31.823 -0.159 0.000 0.992 376 V HN 0.862 nan 8.190 nan 0.000 0.471 377 L N 4.171 125.311 121.223 -0.139 0.000 2.200 377 L HA 0.321 4.643 4.340 -0.030 0.000 0.200 377 L C 0.013 176.527 176.870 -0.594 0.000 1.072 377 L CA 1.233 55.880 54.840 -0.320 0.000 0.787 377 L CB 0.068 41.986 42.059 -0.234 0.000 0.957 377 L HN 0.428 nan 8.230 nan 0.000 0.459 378 F N -1.966 117.918 119.950 -0.110 0.000 2.613 378 F HA 0.492 4.994 4.527 -0.042 0.000 0.310 378 F C -0.704 174.958 175.800 -0.231 0.000 1.085 378 F CA -0.814 57.064 58.000 -0.202 0.000 0.945 378 F CB 2.217 41.198 39.000 -0.032 0.000 1.298 378 F HN -0.340 nan 8.300 nan 0.000 0.455 379 F N 0.457 120.083 119.950 -0.540 0.000 2.601 379 F HA 0.849 5.357 4.527 -0.032 0.000 0.309 379 F C -0.452 174.878 175.800 -0.783 0.000 1.089 379 F CA -0.533 57.035 58.000 -0.720 0.000 0.940 379 F CB 2.233 40.710 39.000 -0.873 0.000 1.273 379 F HN 0.618 nan 8.300 nan 0.000 0.450 380 G N 3.520 111.367 108.800 -1.588 0.000 2.559 380 G HA2 0.504 4.446 3.960 -0.030 0.000 0.291 380 G HA3 0.504 4.446 3.960 -0.030 0.000 0.291 380 G C -2.354 172.107 174.900 -0.732 0.000 1.424 380 G CA -1.091 43.488 45.100 -0.869 0.000 0.786 380 G HN 0.733 nan 8.290 nan 0.000 0.485 381 R N -0.744 119.733 120.500 -0.039 0.000 2.513 381 R HA 0.554 4.876 4.340 -0.030 0.000 0.301 381 R C -1.438 174.935 176.300 0.122 0.000 0.968 381 R CA -0.531 55.622 56.100 0.089 0.000 0.872 381 R CB 1.509 31.979 30.300 0.283 0.000 1.177 381 R HN 0.655 nan 8.270 nan 0.000 0.444 382 C N 6.427 125.662 119.300 -0.108 0.000 2.251 382 C HA 0.410 4.852 4.460 -0.030 0.000 0.323 382 C C 1.287 176.134 174.990 -0.238 0.000 1.241 382 C CA -0.462 58.361 59.018 -0.326 0.000 1.601 382 C CB -0.097 27.081 27.740 -0.937 0.000 2.251 382 C HN 0.745 nan 8.230 nan 0.000 0.488 383 V N 2.824 122.701 119.914 -0.060 0.000 3.635 383 V HA 0.419 4.521 4.120 -0.030 0.000 0.266 383 V C 0.580 176.701 176.094 0.044 0.000 1.316 383 V CA 0.587 62.943 62.300 0.093 0.000 1.060 383 V CB 0.094 31.985 31.823 0.113 0.000 0.820 383 V HN 0.776 nan 8.190 nan 0.000 0.447 384 S N 1.678 117.288 115.700 -0.151 0.000 2.511 384 S HA 0.599 5.051 4.470 -0.030 0.000 0.233 384 S C -2.729 171.682 174.600 -0.315 0.000 1.104 384 S CA -0.697 57.365 58.200 -0.230 0.000 1.129 384 S CB 1.208 64.359 63.200 -0.081 0.000 1.159 384 S HN 0.276 nan 8.310 nan 0.000 0.451 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 62.863 63.100 -0.395 0.000 0.800 385 P CB 0.000 31.415 31.700 -0.476 0.000 0.726