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 3c0m_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN HSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDSDTP QSGYDVTLRG DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LXXXXXXXXX XXXXXXXXXL RLEIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPAA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.486 176.600 -0.190 0.000 1.382 2 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 2 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 3 P HA 0.154 nan 4.420 nan 0.000 0.274 3 P C 0.178 177.129 177.300 -0.582 0.000 1.231 3 P CA -0.333 62.542 63.100 -0.375 0.000 0.790 3 P CB 1.078 32.575 31.700 -0.337 0.000 0.951 4 V N 0.376 119.996 119.914 -0.490 0.000 2.555 4 V HA 0.178 4.298 4.120 -0.000 0.000 0.286 4 V C -0.463 175.427 176.094 -0.342 0.000 1.044 4 V CA -0.651 61.321 62.300 -0.546 0.000 1.026 4 V CB -0.512 30.941 31.823 -0.616 0.000 0.981 4 V HN 0.316 nan 8.190 nan 0.000 0.480 5 Y N 5.842 126.228 120.300 0.143 0.000 2.594 5 Y HA 0.369 4.919 4.550 -0.000 0.000 0.342 5 Y C -1.265 174.726 175.900 0.151 0.000 1.010 5 Y CA -2.310 55.874 58.100 0.140 0.000 1.270 5 Y CB 0.662 39.218 38.460 0.161 0.000 1.125 5 Y HN 0.511 nan 8.280 nan 0.000 0.513 6 P HA -0.338 nan 4.420 nan 0.000 0.225 6 P C 1.333 178.715 177.300 0.137 0.000 1.154 6 P CA 2.327 65.481 63.100 0.090 0.000 0.933 6 P CB 0.250 31.964 31.700 0.024 0.000 0.790 7 D N -1.052 119.431 120.400 0.139 0.000 2.384 7 D HA -0.197 4.443 4.640 -0.000 0.000 0.222 7 D C 1.419 177.798 176.300 0.132 0.000 0.976 7 D CA 1.133 55.197 54.000 0.108 0.000 0.915 7 D CB -0.697 40.140 40.800 0.062 0.000 0.896 7 D HN 0.347 nan 8.370 nan 0.000 0.523 8 Q N -0.342 119.580 119.800 0.204 0.000 2.352 8 Q HA 0.217 4.557 4.340 -0.000 0.000 0.212 8 Q C 0.850 176.985 176.000 0.225 0.000 0.888 8 Q CA -0.285 55.610 55.803 0.153 0.000 0.934 8 Q CB 0.983 29.757 28.738 0.060 0.000 1.093 8 Q HN 0.349 nan 8.270 nan 0.000 0.523 9 L N 1.198 122.618 121.223 0.329 0.000 2.483 9 L HA 0.043 4.383 4.340 -0.000 0.000 0.277 9 L C 0.233 177.317 176.870 0.356 0.000 1.248 9 L CA 0.535 55.624 54.840 0.414 0.000 0.825 9 L CB 0.141 42.364 42.059 0.274 0.000 1.096 9 L HN -0.033 nan 8.230 nan 0.000 0.512 10 R N 1.046 121.765 120.500 0.364 0.000 2.536 10 R HA 0.456 4.796 4.340 -0.000 0.000 0.269 10 R C -1.706 174.444 176.300 -0.250 0.000 1.113 10 R CA -0.628 55.456 56.100 -0.028 0.000 0.948 10 R CB 1.317 31.372 30.300 -0.409 0.000 1.237 10 R HN 0.372 nan 8.270 nan 0.000 0.441 11 L N 4.411 125.303 121.223 -0.552 0.000 2.292 11 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 11 L C -1.453 174.954 176.870 -0.771 0.000 1.065 11 L CA 0.215 54.551 54.840 -0.839 0.000 0.806 11 L CB 0.649 42.059 42.059 -1.082 0.000 1.175 11 L HN 0.550 nan 8.230 nan 0.000 0.431 12 F N 1.645 121.399 119.950 -0.326 0.000 2.561 12 F HA 0.564 5.091 4.527 -0.000 0.000 0.321 12 F C 0.135 175.823 175.800 -0.186 0.000 1.065 12 F CA -0.569 57.300 58.000 -0.219 0.000 0.934 12 F CB 2.265 41.163 39.000 -0.170 0.000 1.215 12 F HN 0.467 nan 8.300 nan 0.000 0.471 13 S N 2.293 118.063 115.700 0.116 0.000 2.252 13 S HA 0.576 5.045 4.470 -0.000 0.000 0.187 13 S C -0.721 173.898 174.600 0.032 0.000 1.587 13 S CA -0.497 57.719 58.200 0.027 0.000 1.215 13 S CB -0.346 62.849 63.200 -0.009 0.000 1.085 13 S HN 0.622 nan 8.310 nan 0.000 0.466 14 L N 1.507 122.740 121.223 0.017 0.000 3.429 14 L HA 0.616 4.956 4.340 -0.000 0.000 0.311 14 L C 0.815 177.673 176.870 -0.021 0.000 1.274 14 L CA -0.203 54.627 54.840 -0.018 0.000 1.037 14 L CB 0.211 42.228 42.059 -0.070 0.000 1.433 14 L HN 0.907 nan 8.230 nan 0.000 0.614 15 G N 0.269 109.063 108.800 -0.009 0.000 2.570 15 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 15 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 15 G C -0.698 174.202 174.900 -0.001 0.000 1.257 15 G CA -0.924 44.171 45.100 -0.008 0.000 0.846 15 G HN 0.096 nan 8.290 nan 0.000 0.627 16 Q N 0.282 120.083 119.800 0.002 0.000 2.520 16 Q HA 0.317 4.657 4.340 -0.000 0.000 0.320 16 Q C 1.598 177.609 176.000 0.018 0.000 1.104 16 Q CA 1.687 57.497 55.803 0.011 0.000 1.062 16 Q CB 0.015 28.757 28.738 0.007 0.000 1.005 16 Q HN 2.412 nan 8.270 nan 0.000 0.390 17 G N 2.137 110.958 108.800 0.035 0.000 2.203 17 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 17 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 17 G C 0.078 174.997 174.900 0.032 0.000 1.012 17 G CA 0.176 45.305 45.100 0.049 0.000 0.749 17 G HN 0.486 nan 8.290 nan 0.000 0.512 18 V N 0.574 120.493 119.914 0.009 0.000 2.383 18 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 18 V C 0.965 177.015 176.094 -0.072 0.000 1.036 18 V CA -0.739 61.542 62.300 -0.033 0.000 0.889 18 V CB 1.202 32.993 31.823 -0.054 0.000 0.985 18 V HN 0.408 nan 8.190 nan 0.000 0.459 19 c N 4.120 122.655 118.600 -0.108 0.000 2.351 19 c HA 0.713 5.283 4.570 -0.000 0.000 0.359 19 c C 1.371 175.042 174.090 -0.698 0.000 1.193 19 c CA -0.437 55.752 56.329 -0.234 0.000 2.270 19 c CB 1.004 43.521 42.510 0.011 0.000 2.369 19 c HN 1.042 nan 8.230 nan 0.000 0.553 20 G N 0.897 108.524 108.800 -1.955 0.000 2.716 20 G HA2 0.183 4.143 3.960 -0.000 0.000 0.251 20 G HA3 0.183 4.143 3.960 -0.000 0.000 0.251 20 G C -0.263 174.307 174.900 -0.551 0.000 1.224 20 G CA 0.009 44.078 45.100 -1.719 0.000 0.891 20 G HN 0.799 nan 8.290 nan 0.000 0.561 21 D N -0.602 119.650 120.400 -0.247 0.000 2.424 21 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 21 D C 0.924 177.301 176.300 0.129 0.000 1.134 21 D CA 0.412 54.386 54.000 -0.043 0.000 0.881 21 D CB 0.608 41.396 40.800 -0.020 0.000 1.191 21 D HN 0.544 nan 8.370 nan 0.000 0.445 22 K N 0.990 121.456 120.400 0.109 0.000 3.548 22 K HA -0.211 4.109 4.320 -0.000 0.000 0.296 22 K C -0.905 175.743 176.600 0.081 0.000 1.324 22 K CA 0.758 57.102 56.287 0.096 0.000 0.976 22 K CB -1.016 31.537 32.500 0.090 0.000 1.294 22 K HN 0.450 nan 8.250 nan 0.000 0.464 23 Y N 0.022 120.332 120.300 0.017 0.000 2.630 23 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 23 Y C 0.426 176.366 175.900 0.067 0.000 1.051 23 Y CA -0.933 57.213 58.100 0.077 0.000 1.121 23 Y CB 1.122 39.710 38.460 0.214 0.000 1.299 23 Y HN 0.013 nan 8.280 nan 0.000 0.498 24 R N 0.468 121.146 120.500 0.297 0.000 2.817 24 R HA 0.617 4.957 4.340 -0.000 0.000 0.268 24 R C -3.635 172.819 176.300 0.255 0.000 1.027 24 R CA -2.307 53.918 56.100 0.207 0.000 0.928 24 R CB 1.361 31.746 30.300 0.143 0.000 1.228 24 R HN 0.302 nan 8.270 nan 0.000 0.469 25 P HA 0.112 nan 4.420 nan 0.000 0.271 25 P C -0.594 176.817 177.300 0.185 0.000 1.218 25 P CA -0.405 62.816 63.100 0.201 0.000 0.780 25 P CB 0.678 32.468 31.700 0.150 0.000 0.901 26 V N 3.564 123.598 119.914 0.201 0.000 2.406 26 V HA 0.178 4.298 4.120 -0.000 0.000 0.272 26 V C 0.595 176.725 176.094 0.060 0.000 1.043 26 V CA -0.442 61.923 62.300 0.108 0.000 0.915 26 V CB 0.333 32.219 31.823 0.104 0.000 0.988 26 V HN 0.617 nan 8.190 nan 0.000 0.466 27 N N 4.733 123.429 118.700 -0.007 0.000 2.445 27 N HA 0.261 5.001 4.740 -0.000 0.000 0.264 27 N C 1.062 176.497 175.510 -0.124 0.000 1.227 27 N CA -0.772 52.251 53.050 -0.045 0.000 0.963 27 N CB 0.469 38.916 38.487 -0.067 0.000 1.188 27 N HN 0.597 nan 8.380 nan 0.000 0.491 28 R N 0.328 120.690 120.500 -0.231 0.000 2.112 28 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 28 R C 1.104 177.245 176.300 -0.264 0.000 1.137 28 R CA 1.893 57.801 56.100 -0.320 0.000 0.944 28 R CB -0.936 28.947 30.300 -0.696 0.000 0.857 28 R HN 0.716 nan 8.270 nan 0.000 0.435 29 E N 1.056 121.100 120.200 -0.259 0.000 2.068 29 E HA -0.255 4.095 4.350 -0.000 0.000 0.207 29 E C 2.106 178.597 176.600 -0.180 0.000 1.032 29 E CA 2.253 58.531 56.400 -0.203 0.000 0.839 29 E CB -0.174 29.422 29.700 -0.172 0.000 0.758 29 E HN 0.587 nan 8.360 nan 0.000 0.457 30 E N 0.539 120.632 120.200 -0.178 0.000 2.051 30 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 30 E C 2.217 178.702 176.600 -0.193 0.000 0.991 30 E CA 0.903 57.185 56.400 -0.197 0.000 0.799 30 E CB -0.250 29.320 29.700 -0.217 0.000 0.748 30 E HN 0.299 nan 8.360 nan 0.000 0.449 31 A N 1.270 123.986 122.820 -0.173 0.000 1.986 31 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 31 A C 2.130 179.614 177.584 -0.166 0.000 1.171 31 A CA 1.911 53.844 52.037 -0.173 0.000 0.640 31 A CB -0.519 18.402 19.000 -0.130 0.000 0.811 31 A HN 0.179 nan 8.150 nan 0.000 0.451 32 Q N 0.249 119.953 119.800 -0.159 0.000 2.046 32 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 32 Q C 2.302 178.224 176.000 -0.131 0.000 0.975 32 Q CA 2.211 57.931 55.803 -0.138 0.000 0.836 32 Q CB -0.230 28.423 28.738 -0.142 0.000 0.896 32 Q HN 0.806 nan 8.270 nan 0.000 0.428 33 S N -1.575 114.039 115.700 -0.143 0.000 2.442 33 S HA -0.063 4.407 4.470 -0.000 0.000 0.236 33 S C 1.352 175.872 174.600 -0.133 0.000 1.007 33 S CA 1.074 59.193 58.200 -0.135 0.000 0.965 33 S CB 0.191 63.301 63.200 -0.150 0.000 0.773 33 S HN 0.195 nan 8.310 nan 0.000 0.504 34 V N 0.846 120.669 119.914 -0.152 0.000 3.253 34 V HA 0.294 4.414 4.120 -0.000 0.000 0.320 34 V C 1.794 177.791 176.094 -0.161 0.000 1.442 34 V CA -0.225 61.984 62.300 -0.151 0.000 1.097 34 V CB 0.131 31.851 31.823 -0.171 0.000 1.008 34 V HN 0.392 nan 8.190 nan 0.000 0.463 35 K N 1.410 121.721 120.400 -0.147 0.000 2.090 35 K HA -0.312 4.008 4.320 -0.000 0.000 0.218 35 K C 2.218 178.742 176.600 -0.127 0.000 1.055 35 K CA 2.581 58.786 56.287 -0.136 0.000 0.941 35 K CB -0.189 32.252 32.500 -0.099 0.000 0.722 35 K HN 0.549 nan 8.250 nan 0.000 0.458 36 S N 1.055 116.694 115.700 -0.103 0.000 2.368 36 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 36 S C 1.573 176.114 174.600 -0.099 0.000 1.044 36 S CA 2.043 60.191 58.200 -0.087 0.000 1.062 36 S CB -0.792 62.364 63.200 -0.072 0.000 0.931 36 S HN 0.469 nan 8.310 nan 0.000 0.440 37 N N 1.377 120.007 118.700 -0.116 0.000 2.188 37 N HA 0.063 4.803 4.740 -0.000 0.000 0.184 37 N C 1.489 176.886 175.510 -0.188 0.000 1.018 37 N CA 0.824 53.801 53.050 -0.122 0.000 0.858 37 N CB -0.428 37.995 38.487 -0.105 0.000 0.989 37 N HN 0.276 nan 8.380 nan 0.000 0.426 38 I N 0.111 120.506 120.570 -0.293 0.000 2.163 38 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 38 I C 1.994 177.968 176.117 -0.239 0.000 1.081 38 I CA 0.764 61.767 61.300 -0.495 0.000 1.353 38 I CB -0.564 37.019 38.000 -0.695 0.000 1.054 38 I HN -0.071 nan 8.210 nan 0.000 0.407 39 V N 0.916 120.745 119.914 -0.142 0.000 2.380 39 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 39 V C 2.468 178.546 176.094 -0.026 0.000 1.063 39 V CA 2.082 64.354 62.300 -0.045 0.000 1.055 39 V CB -1.736 30.060 31.823 -0.045 0.000 0.657 39 V HN 0.612 nan 8.190 nan 0.000 0.455 40 G N -1.011 107.759 108.800 -0.050 0.000 2.559 40 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 40 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 40 G C 1.275 176.179 174.900 0.006 0.000 1.126 40 G CA 0.452 45.534 45.100 -0.030 0.000 0.778 40 G HN 0.529 nan 8.290 nan 0.000 0.543 41 M N -0.230 119.396 119.600 0.044 0.000 2.404 41 M HA 0.428 4.908 4.480 -0.000 0.000 0.271 41 M C 0.245 176.662 176.300 0.196 0.000 1.128 41 M CA 0.087 55.465 55.300 0.131 0.000 0.982 41 M CB 0.550 33.278 32.600 0.214 0.000 1.445 41 M HN 0.063 nan 8.290 nan 0.000 0.495 42 M N -0.631 119.060 119.600 0.152 0.000 2.705 42 M HA 0.558 5.038 4.480 -0.000 0.000 0.311 42 M C 0.612 176.943 176.300 0.051 0.000 1.214 42 M CA -0.753 54.636 55.300 0.149 0.000 0.920 42 M CB 1.606 34.330 32.600 0.206 0.000 1.687 42 M HN 0.098 nan 8.290 nan 0.000 0.481 43 G N -0.036 108.788 108.800 0.040 0.000 2.539 43 G HA2 0.134 4.094 3.960 -0.000 0.000 0.258 43 G HA3 0.134 4.094 3.960 -0.000 0.000 0.258 43 G C 0.243 175.085 174.900 -0.097 0.000 1.202 43 G CA -0.301 44.792 45.100 -0.012 0.000 0.851 43 G HN 0.898 nan 8.290 nan 0.000 0.556 44 Q N 0.222 119.883 119.800 -0.231 0.000 2.077 44 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 44 Q C 1.117 176.635 176.000 -0.804 0.000 0.989 44 Q CA 1.942 57.395 55.803 -0.583 0.000 0.853 44 Q CB -0.095 28.200 28.738 -0.739 0.000 0.907 44 Q HN 0.753 nan 8.270 nan 0.000 0.418 45 W N 0.933 122.241 121.300 0.014 0.000 3.194 45 W HA 0.279 4.939 4.660 -0.000 0.000 0.408 45 W C 0.160 176.824 176.519 0.242 0.000 1.072 45 W CA -0.893 56.498 57.345 0.076 0.000 1.953 45 W CB 0.273 29.740 29.460 0.012 0.000 1.091 45 W HN 0.174 nan 8.180 nan 0.000 0.699 46 Q N 1.541 121.497 119.800 0.259 0.000 2.394 46 Q HA 0.335 4.675 4.340 -0.000 0.000 0.248 46 Q C -0.436 175.704 176.000 0.234 0.000 0.992 46 Q CA 0.407 56.340 55.803 0.218 0.000 0.888 46 Q CB 0.748 29.567 28.738 0.135 0.000 1.257 46 Q HN 0.222 nan 8.270 nan 0.000 0.462 47 I N 2.701 123.369 120.570 0.163 0.000 2.468 47 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 47 I C -0.947 175.227 176.117 0.096 0.000 1.038 47 I CA -0.438 60.934 61.300 0.120 0.000 1.083 47 I CB 2.039 40.081 38.000 0.070 0.000 1.223 47 I HN 0.491 nan 8.210 nan 0.000 0.443 48 S N 3.269 119.051 115.700 0.137 0.000 2.537 48 S HA 0.692 5.162 4.470 -0.000 0.000 0.301 48 S C 0.203 174.898 174.600 0.157 0.000 1.092 48 S CA -0.703 57.551 58.200 0.090 0.000 1.048 48 S CB 2.007 65.242 63.200 0.058 0.000 1.053 48 S HN 0.723 nan 8.310 nan 0.000 0.501 49 G N 1.109 109.970 108.800 0.102 0.000 2.448 49 G HA2 0.628 4.588 3.960 -0.000 0.000 0.285 49 G HA3 0.628 4.588 3.960 -0.000 0.000 0.285 49 G C -0.673 174.358 174.900 0.218 0.000 1.176 49 G CA -0.468 44.718 45.100 0.144 0.000 0.852 49 G HN 0.559 nan 8.290 nan 0.000 0.530 50 L N 0.278 121.638 121.223 0.227 0.000 2.211 50 L HA 0.732 5.072 4.340 -0.000 0.000 0.259 50 L C 0.905 177.900 176.870 0.210 0.000 1.031 50 L CA -1.286 53.696 54.840 0.236 0.000 0.877 50 L CB 1.565 43.763 42.059 0.232 0.000 1.457 50 L HN 0.613 nan 8.230 nan 0.000 0.466 51 A N 0.000 122.932 122.820 0.186 0.000 2.366 51 A HA 0.226 4.546 4.320 -0.000 0.000 0.249 51 A C 0.417 178.147 177.584 0.244 0.000 1.084 51 A CA 0.033 52.171 52.037 0.168 0.000 0.794 51 A CB -0.084 18.987 19.000 0.118 0.000 1.034 51 A HN 0.845 nan 8.150 nan 0.000 0.491 52 N N -0.607 118.210 118.700 0.196 0.000 2.686 52 N HA -0.145 4.595 4.740 -0.000 0.000 0.261 52 N C 0.752 176.411 175.510 0.248 0.000 1.001 52 N CA 2.366 55.546 53.050 0.217 0.000 0.764 52 N CB -1.315 37.311 38.487 0.231 0.000 0.898 52 N HN 2.200 nan 8.380 nan 0.000 0.544 53 G N -1.841 107.027 108.800 0.112 0.000 2.221 53 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 53 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 53 G C -0.077 174.684 174.900 -0.232 0.000 1.041 53 G CA 0.473 45.537 45.100 -0.061 0.000 0.807 53 G HN 0.477 nan 8.290 nan 0.000 0.502 54 W N -1.523 119.791 121.300 0.022 0.000 2.820 54 W HA 0.743 5.403 4.660 0.000 0.000 0.350 54 W C 0.333 176.874 176.519 0.037 0.000 1.116 54 W CA -0.479 56.879 57.345 0.022 0.000 1.146 54 W CB 1.921 31.394 29.460 0.021 0.000 1.433 54 W HN 0.626 nan 8.180 nan 0.000 0.561 55 V N -0.157 119.938 119.914 0.302 0.000 3.181 55 V HA 0.709 4.829 4.120 -0.000 0.000 0.308 55 V C -1.498 174.719 176.094 0.206 0.000 1.214 55 V CA -1.377 61.046 62.300 0.204 0.000 1.053 55 V CB 2.056 33.942 31.823 0.105 0.000 1.069 55 V HN 0.614 nan 8.190 nan 0.000 0.441 56 I N 1.360 122.042 120.570 0.186 0.000 2.619 56 I HA 0.662 4.832 4.170 -0.000 0.000 0.292 56 I C -0.875 175.330 176.117 0.147 0.000 1.100 56 I CA -0.929 60.462 61.300 0.152 0.000 1.043 56 I CB 2.158 40.237 38.000 0.132 0.000 1.239 56 I HN 0.821 nan 8.210 nan 0.000 0.420 57 M N 4.956 124.620 119.600 0.108 0.000 2.478 57 M HA 0.481 4.961 4.480 -0.000 0.000 0.327 57 M C 0.574 176.995 176.300 0.202 0.000 1.187 57 M CA -0.307 55.077 55.300 0.140 0.000 1.022 57 M CB 1.696 34.300 32.600 0.007 0.000 1.629 57 M HN 0.647 nan 8.290 nan 0.000 0.461 58 G N 1.498 110.453 108.800 0.258 0.000 2.732 58 G HA2 0.130 4.090 3.960 -0.000 0.000 0.244 58 G HA3 0.130 4.090 3.960 -0.000 0.000 0.244 58 G C -1.717 173.190 174.900 0.012 0.000 1.226 58 G CA -0.991 44.175 45.100 0.110 0.000 0.860 58 G HN 0.558 nan 8.290 nan 0.000 0.583 59 P HA -0.150 nan 4.420 nan 0.000 0.218 59 P C 1.829 178.971 177.300 -0.264 0.000 1.146 59 P CA 1.647 64.664 63.100 -0.137 0.000 0.813 59 P CB -0.102 31.512 31.700 -0.144 0.000 0.778 60 G N -1.032 107.423 108.800 -0.574 0.000 2.462 60 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 60 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 60 G C 0.670 175.223 174.900 -0.580 0.000 1.121 60 G CA 0.427 44.875 45.100 -1.087 0.000 0.758 60 G HN 0.291 nan 8.290 nan 0.000 0.559 61 Y N -0.343 119.879 120.300 -0.130 0.000 2.683 61 Y HA 0.284 4.834 4.550 -0.000 0.000 0.297 61 Y C 1.158 177.074 175.900 0.026 0.000 1.147 61 Y CA -0.773 57.365 58.100 0.064 0.000 1.274 61 Y CB -0.662 37.872 38.460 0.124 0.000 1.143 61 Y HN 0.314 nan 8.280 nan 0.000 0.527 62 N N 0.686 119.438 118.700 0.086 0.000 2.681 62 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 62 N C 1.062 176.609 175.510 0.062 0.000 1.133 62 N CA 0.389 53.472 53.050 0.055 0.000 0.732 62 N CB -0.740 37.788 38.487 0.068 0.000 1.107 62 N HN 0.784 nan 8.380 nan 0.000 0.559 63 G N 0.515 109.366 108.800 0.085 0.000 2.249 63 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 63 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 63 G C -0.198 174.744 174.900 0.070 0.000 1.036 63 G CA 0.776 45.916 45.100 0.068 0.000 0.824 63 G HN 0.744 nan 8.290 nan 0.000 0.504 64 E N -0.698 119.562 120.200 0.100 0.000 2.442 64 E HA 0.315 4.665 4.350 -0.000 0.000 0.262 64 E C 0.500 177.146 176.600 0.077 0.000 1.004 64 E CA -0.078 56.370 56.400 0.079 0.000 0.928 64 E CB 0.256 30.005 29.700 0.081 0.000 0.937 64 E HN 0.396 nan 8.360 nan 0.000 0.446 65 I N 5.093 125.720 120.570 0.095 0.000 2.382 65 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 65 I C -0.266 176.024 176.117 0.289 0.000 1.007 65 I CA -0.464 60.928 61.300 0.153 0.000 1.142 65 I CB 1.075 39.123 38.000 0.079 0.000 1.289 65 I HN 0.447 nan 8.210 nan 0.000 0.453 66 K N 5.983 126.574 120.400 0.319 0.000 2.430 66 K HA 0.752 5.072 4.320 -0.000 0.000 0.268 66 K C -3.137 173.459 176.600 -0.008 0.000 1.043 66 K CA -2.048 54.400 56.287 0.268 0.000 0.899 66 K CB 0.807 33.350 32.500 0.072 0.000 1.472 66 K HN -0.021 nan 8.250 nan 0.000 0.451 67 P HA 0.304 nan 4.420 nan 0.000 0.271 67 P C -0.605 176.520 177.300 -0.292 0.000 1.216 67 P CA 0.223 62.922 63.100 -0.668 0.000 0.776 67 P CB 0.965 32.283 31.700 -0.637 0.000 0.881 68 G N 0.480 109.140 108.800 -0.234 0.000 2.313 68 G HA2 0.502 4.461 3.960 -0.000 0.000 0.296 68 G HA3 0.502 4.461 3.960 -0.000 0.000 0.296 68 G C -1.457 173.403 174.900 -0.067 0.000 1.356 68 G CA -0.461 44.569 45.100 -0.116 0.000 0.833 68 G HN 0.595 nan 8.290 nan 0.000 0.552 69 T N -2.556 111.976 114.554 -0.036 0.000 2.906 69 T HA 1.009 5.359 4.350 -0.000 0.000 0.295 69 T C -0.284 174.419 174.700 0.004 0.000 1.075 69 T CA 0.031 62.123 62.100 -0.012 0.000 1.005 69 T CB 1.971 70.827 68.868 -0.020 0.000 1.136 69 T HN 2.455 nan 8.240 nan 0.000 0.498 70 A N 0.711 123.540 122.820 0.015 0.000 2.594 70 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 70 A C 0.642 178.232 177.584 0.011 0.000 1.061 70 A CA -0.366 51.681 52.037 0.016 0.000 0.689 70 A CB 0.852 19.869 19.000 0.028 0.000 1.280 70 A HN 1.152 nan 8.150 nan 0.000 0.406 71 S N 0.906 116.608 115.700 0.003 0.000 2.489 71 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 71 S C 0.648 175.243 174.600 -0.008 0.000 0.995 71 S CA 0.754 58.953 58.200 -0.002 0.000 0.934 71 S CB -0.511 62.687 63.200 -0.003 0.000 0.771 71 S HN 0.926 nan 8.310 nan 0.000 0.522 72 N N 1.124 119.811 118.700 -0.023 0.000 2.370 72 N HA 0.384 5.124 4.740 -0.000 0.000 0.303 72 N C -1.420 174.052 175.510 -0.063 0.000 1.103 72 N CA -0.342 52.673 53.050 -0.058 0.000 0.848 72 N CB 1.579 39.996 38.487 -0.117 0.000 1.235 72 N HN -0.106 nan 8.380 nan 0.000 0.496 73 T N 0.421 114.936 114.554 -0.065 0.000 2.893 73 T HA 0.298 4.648 4.350 -0.000 0.000 0.293 73 T C -0.941 173.722 174.700 -0.062 0.000 1.027 73 T CA -0.451 61.647 62.100 -0.004 0.000 0.988 73 T CB 1.014 69.938 68.868 0.092 0.000 1.043 73 T HN 0.455 nan 8.240 nan 0.000 0.461 74 W N 2.034 123.402 121.300 0.114 0.000 2.358 74 W HA 0.485 5.145 4.660 0.000 0.000 0.307 74 W C -0.007 176.616 176.519 0.174 0.000 1.203 74 W CA -0.474 56.936 57.345 0.109 0.000 1.279 74 W CB 0.559 30.070 29.460 0.084 0.000 1.264 74 W HN 0.545 nan 8.180 nan 0.000 0.474 75 c N 3.596 122.489 118.600 0.489 0.000 2.562 75 c HA 0.590 5.160 4.570 -0.000 0.000 0.332 75 c C -0.773 173.702 174.090 0.642 0.000 1.201 75 c CA -0.875 55.762 56.329 0.513 0.000 1.803 75 c CB 1.110 43.950 42.510 0.550 0.000 2.328 75 c HN 0.521 nan 8.230 nan 0.000 0.500 76 Y N 0.937 121.517 120.300 0.468 0.000 2.524 76 Y HA 0.500 5.049 4.550 -0.000 0.000 0.347 76 Y C -2.652 173.359 175.900 0.184 0.000 1.005 76 Y CA -2.272 56.041 58.100 0.355 0.000 1.025 76 Y CB 1.656 40.223 38.460 0.177 0.000 1.275 76 Y HN 0.489 nan 8.280 nan 0.000 0.460 77 P HA 0.012 nan 4.420 nan 0.000 0.265 77 P C 0.150 177.257 177.300 -0.321 0.000 1.187 77 P CA 0.796 63.412 63.100 -0.806 0.000 0.766 77 P CB 0.780 31.977 31.700 -0.839 0.000 0.820 78 T N 0.208 114.621 114.554 -0.235 0.000 2.942 78 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 78 T C 0.647 175.291 174.700 -0.094 0.000 1.062 78 T CA 1.120 63.173 62.100 -0.078 0.000 1.139 78 T CB -0.287 68.546 68.868 -0.059 0.000 0.883 78 T HN 0.410 nan 8.240 nan 0.000 0.468 79 N N 2.326 120.922 118.700 -0.173 0.000 2.990 79 N HA 0.225 4.965 4.740 -0.000 0.000 0.288 79 N C -2.851 172.542 175.510 -0.195 0.000 1.624 79 N CA -0.999 51.957 53.050 -0.158 0.000 0.961 79 N CB 0.865 39.255 38.487 -0.163 0.000 1.259 79 N HN 0.377 nan 8.380 nan 0.000 0.489 80 P HA -0.020 nan 4.420 nan 0.000 0.264 80 P C 0.228 177.493 177.300 -0.057 0.000 1.183 80 P CA 0.000 63.012 63.100 -0.147 0.000 0.763 80 P CB 1.107 32.825 31.700 0.031 0.000 0.807 81 V N 3.453 123.339 119.914 -0.046 0.000 2.572 81 V HA 0.148 4.268 4.120 -0.000 0.000 0.291 81 V C 1.262 177.406 176.094 0.083 0.000 1.039 81 V CA 0.473 62.782 62.300 0.016 0.000 1.055 81 V CB 0.728 32.564 31.823 0.022 0.000 0.969 81 V HN 0.730 nan 8.190 nan 0.000 0.482 82 T N 2.860 117.483 114.554 0.115 0.000 2.950 82 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 82 T C 0.540 175.307 174.700 0.111 0.000 1.035 82 T CA 0.489 62.692 62.100 0.171 0.000 1.028 82 T CB 1.252 70.224 68.868 0.173 0.000 1.109 82 T HN 1.661 nan 8.240 nan 0.000 0.514 83 G N 2.518 111.418 108.800 0.167 0.000 2.291 83 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.271 83 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.271 83 G C -0.136 174.883 174.900 0.198 0.000 1.099 83 G CA 0.103 45.318 45.100 0.192 0.000 0.919 83 G HN 0.795 nan 8.290 nan 0.000 0.496 84 E N -0.865 119.279 120.200 -0.093 0.000 2.422 84 E HA 0.283 4.633 4.350 -0.000 0.000 0.260 84 E C 0.809 177.361 176.600 -0.079 0.000 1.108 84 E CA -0.176 56.146 56.400 -0.130 0.000 0.943 84 E CB 1.052 30.460 29.700 -0.487 0.000 0.961 84 E HN 0.415 nan 8.360 nan 0.000 0.443 85 I N 3.656 124.102 120.570 -0.206 0.000 2.363 85 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 85 I C -1.970 174.027 176.117 -0.200 0.000 1.075 85 I CA -1.904 59.195 61.300 -0.335 0.000 1.333 85 I CB 0.205 37.865 38.000 -0.567 0.000 1.415 85 I HN 0.159 nan 8.210 nan 0.000 0.502 86 P HA -0.007 nan 4.420 nan 0.000 0.267 86 P C -0.509 176.729 177.300 -0.102 0.000 1.201 86 P CA 0.027 63.075 63.100 -0.087 0.000 0.775 86 P CB 0.336 31.994 31.700 -0.071 0.000 0.854 87 T N 3.148 117.659 114.554 -0.071 0.000 3.042 87 T HA 0.329 4.679 4.350 -0.000 0.000 0.356 87 T C 0.465 175.132 174.700 -0.056 0.000 1.233 87 T CA -0.454 61.603 62.100 -0.071 0.000 1.038 87 T CB -0.441 68.392 68.868 -0.058 0.000 1.089 87 T HN 0.175 nan 8.240 nan 0.000 0.531 88 L N 2.275 123.462 121.223 -0.060 0.000 2.483 88 L HA 0.193 4.533 4.340 -0.000 0.000 0.277 88 L C 1.351 178.199 176.870 -0.036 0.000 1.248 88 L CA -0.446 54.367 54.840 -0.046 0.000 0.825 88 L CB 0.150 42.181 42.059 -0.046 0.000 1.096 88 L HN 0.584 nan 8.230 nan 0.000 0.512 89 S N 0.903 116.586 115.700 -0.029 0.000 2.564 89 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 89 S C 0.153 174.743 174.600 -0.016 0.000 1.333 89 S CA -0.826 57.359 58.200 -0.024 0.000 1.048 89 S CB 1.228 64.413 63.200 -0.025 0.000 0.900 89 S HN 0.720 nan 8.310 nan 0.000 0.505 90 A N 2.044 124.857 122.820 -0.011 0.000 2.555 90 A HA 0.298 4.618 4.320 -0.000 0.000 0.233 90 A C 0.065 177.654 177.584 0.008 0.000 1.060 90 A CA -0.362 51.677 52.037 0.002 0.000 0.759 90 A CB -0.329 18.674 19.000 0.004 0.000 0.995 90 A HN 1.143 nan 8.150 nan 0.000 0.506 91 L N 2.614 123.852 121.223 0.025 0.000 2.288 91 L HA 0.297 4.637 4.340 -0.000 0.000 0.283 91 L C -0.731 176.156 176.870 0.028 0.000 1.072 91 L CA -0.277 54.580 54.840 0.028 0.000 0.862 91 L CB 0.423 42.511 42.059 0.048 0.000 1.245 91 L HN 0.577 nan 8.230 nan 0.000 0.432 92 D N 5.948 126.355 120.400 0.012 0.000 2.358 92 D HA 0.152 4.792 4.640 -0.000 0.000 0.258 92 D C 0.075 176.375 176.300 0.001 0.000 1.223 92 D CA 0.267 54.270 54.000 0.006 0.000 0.886 92 D CB 1.117 41.913 40.800 -0.006 0.000 1.120 92 D HN 0.316 nan 8.370 nan 0.000 0.482 93 I N 4.900 125.471 120.570 0.001 0.000 2.353 93 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 93 I C -1.900 174.194 176.117 -0.039 0.000 0.992 93 I CA -2.444 58.845 61.300 -0.019 0.000 1.268 93 I CB 1.069 39.057 38.000 -0.020 0.000 1.387 93 I HN 0.027 nan 8.210 nan 0.000 0.478 94 P HA 0.053 nan 4.420 nan 0.000 0.276 94 P C -0.240 176.981 177.300 -0.132 0.000 1.230 94 P CA -0.278 62.777 63.100 -0.075 0.000 0.776 94 P CB 0.939 32.592 31.700 -0.078 0.000 0.888 95 D N 1.360 121.692 120.400 -0.112 0.000 2.515 95 D HA 0.191 4.831 4.640 -0.000 0.000 0.230 95 D C 0.622 176.611 176.300 -0.519 0.000 1.181 95 D CA 1.483 55.386 54.000 -0.161 0.000 0.875 95 D CB 0.395 41.236 40.800 0.069 0.000 1.213 95 D HN 0.669 nan 8.370 nan 0.000 0.478 96 G N 1.920 110.382 108.800 -0.564 0.000 2.325 96 G HA2 0.168 4.128 3.960 -0.000 0.000 0.295 96 G HA3 0.168 4.128 3.960 -0.000 0.000 0.295 96 G C -1.360 173.374 174.900 -0.277 0.000 1.274 96 G CA -0.654 44.002 45.100 -0.740 0.000 0.857 96 G HN 0.471 nan 8.290 nan 0.000 0.499 97 D N -0.097 120.206 120.400 -0.161 0.000 2.358 97 D HA 0.214 4.854 4.640 -0.000 0.000 0.244 97 D C 1.344 177.592 176.300 -0.087 0.000 1.163 97 D CA -0.122 53.852 54.000 -0.043 0.000 0.945 97 D CB 1.937 42.736 40.800 -0.002 0.000 1.152 97 D HN 0.614 nan 8.370 nan 0.000 0.451 98 E N 0.354 120.514 120.200 -0.067 0.000 2.070 98 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 98 E C 1.738 178.316 176.600 -0.037 0.000 1.004 98 E CA 1.005 57.345 56.400 -0.100 0.000 0.805 98 E CB 0.064 29.751 29.700 -0.023 0.000 0.744 98 E HN 0.218 nan 8.360 nan 0.000 0.451 99 V N 1.494 121.432 119.914 0.041 0.000 2.407 99 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 99 V C 1.494 177.643 176.094 0.091 0.000 1.055 99 V CA 2.425 64.808 62.300 0.139 0.000 1.049 99 V CB -0.438 31.489 31.823 0.173 0.000 0.662 99 V HN 0.350 nan 8.190 nan 0.000 0.455 100 D N -0.313 120.080 120.400 -0.012 0.000 2.133 100 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 100 D C 2.138 178.408 176.300 -0.050 0.000 0.997 100 D CA 1.781 55.744 54.000 -0.060 0.000 0.840 100 D CB -0.269 40.445 40.800 -0.145 0.000 0.947 100 D HN 0.444 nan 8.370 nan 0.000 0.452 101 V N 0.825 120.678 119.914 -0.101 0.000 2.283 101 V HA -0.226 3.894 4.120 -0.000 0.000 0.243 101 V C 2.553 178.546 176.094 -0.168 0.000 1.039 101 V CA 1.503 63.723 62.300 -0.133 0.000 1.016 101 V CB -0.527 31.186 31.823 -0.183 0.000 0.650 101 V HN 0.163 nan 8.190 nan 0.000 0.449 102 Q N -1.049 118.620 119.800 -0.217 0.000 2.061 102 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 102 Q C 2.160 177.871 176.000 -0.481 0.000 0.984 102 Q CA 2.169 57.716 55.803 -0.427 0.000 0.846 102 Q CB -0.317 28.227 28.738 -0.322 0.000 0.902 102 Q HN 0.789 nan 8.270 nan 0.000 0.421 103 W N 1.960 123.003 121.300 -0.428 0.000 2.315 103 W HA -0.259 4.401 4.660 -0.000 0.000 0.323 103 W C 1.809 178.161 176.519 -0.278 0.000 1.233 103 W CA 1.794 58.903 57.345 -0.393 0.000 1.267 103 W CB -0.298 29.028 29.460 -0.222 0.000 1.160 103 W HN 0.133 nan 8.180 nan 0.000 0.474 104 R N -0.129 120.397 120.500 0.043 0.000 2.139 104 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 104 R C 2.184 178.388 176.300 -0.161 0.000 1.145 104 R CA 1.696 57.786 56.100 -0.018 0.000 0.976 104 R CB -0.826 29.468 30.300 -0.010 0.000 0.866 104 R HN 0.236 nan 8.270 nan 0.000 0.449 105 L N 0.100 121.154 121.223 -0.281 0.000 2.049 105 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 105 L C 1.989 178.465 176.870 -0.658 0.000 1.074 105 L CA 1.404 56.020 54.840 -0.373 0.000 0.749 105 L CB -0.195 41.641 42.059 -0.372 0.000 0.907 105 L HN -0.144 nan 8.230 nan 0.000 0.439 106 V N -0.596 118.794 119.914 -0.873 0.000 2.594 106 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 106 V C 1.803 177.408 176.094 -0.815 0.000 1.069 106 V CA 1.811 63.469 62.300 -1.069 0.000 1.082 106 V CB -1.178 29.878 31.823 -1.278 0.000 0.680 106 V HN 0.568 nan 8.190 nan 0.000 0.469 107 H N -1.278 117.387 119.070 -0.675 0.000 2.526 107 H HA 0.189 4.745 4.556 -0.000 0.000 0.274 107 H C 0.621 175.800 175.328 -0.249 0.000 0.999 107 H CA -0.198 55.555 56.048 -0.491 0.000 1.157 107 H CB -0.019 29.352 29.762 -0.651 0.000 1.407 107 H HN 0.259 nan 8.280 nan 0.000 0.568 108 D N 0.374 120.703 120.400 -0.118 0.000 2.374 108 D HA -0.035 4.605 4.640 -0.000 0.000 0.240 108 D C 1.354 177.675 176.300 0.036 0.000 1.229 108 D CA 0.137 54.126 54.000 -0.018 0.000 0.895 108 D CB 0.965 41.766 40.800 0.001 0.000 1.046 108 D HN 0.230 nan 8.370 nan 0.000 0.498 109 S N 3.600 119.314 115.700 0.024 0.000 2.343 109 S HA -0.183 4.287 4.470 -0.000 0.000 0.219 109 S C 1.965 176.592 174.600 0.045 0.000 1.033 109 S CA 1.489 59.708 58.200 0.031 0.000 1.014 109 S CB -0.091 63.121 63.200 0.019 0.000 0.915 109 S HN 0.528 nan 8.310 nan 0.000 0.435 110 A N 2.121 124.963 122.820 0.037 0.000 1.902 110 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 110 A C 2.027 179.636 177.584 0.043 0.000 1.181 110 A CA 1.709 53.767 52.037 0.034 0.000 0.623 110 A CB -0.723 18.290 19.000 0.022 0.000 0.818 110 A HN 0.724 nan 8.150 nan 0.000 0.443 111 N N -2.795 115.942 118.700 0.062 0.000 2.373 111 N HA 0.122 4.862 4.740 -0.000 0.000 0.181 111 N C 0.798 176.392 175.510 0.140 0.000 1.082 111 N CA 0.917 54.015 53.050 0.079 0.000 0.885 111 N CB 0.299 38.833 38.487 0.078 0.000 0.977 111 N HN 0.582 nan 8.380 nan 0.000 0.462 112 F N 0.311 120.244 119.950 -0.027 0.000 1.901 112 F HA 0.333 4.860 4.527 -0.000 0.000 0.239 112 F C 1.745 177.517 175.800 -0.047 0.000 1.133 112 F CA -0.246 57.731 58.000 -0.037 0.000 1.271 112 F CB -0.425 38.529 39.000 -0.077 0.000 1.652 112 F HN -0.296 nan 8.300 nan 0.000 0.543 113 I N 1.170 121.922 120.570 0.304 0.000 2.113 113 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 113 I C 2.238 178.340 176.117 -0.026 0.000 1.064 113 I CA 1.924 63.300 61.300 0.127 0.000 1.320 113 I CB -0.536 37.506 38.000 0.070 0.000 1.028 113 I HN 0.173 nan 8.210 nan 0.000 0.406 114 K N 0.963 121.362 120.400 -0.001 0.000 1.985 114 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 114 K C -0.507 176.116 176.600 0.037 0.000 1.047 114 K CA 1.703 57.996 56.287 0.010 0.000 0.932 114 K CB -1.351 31.190 32.500 0.068 0.000 0.716 114 K HN 0.227 nan 8.250 nan 0.000 0.439 115 P HA -0.154 nan 4.420 nan 0.000 0.217 115 P C 1.040 178.294 177.300 -0.076 0.000 1.150 115 P CA 1.835 64.941 63.100 0.010 0.000 0.832 115 P CB -0.230 31.443 31.700 -0.044 0.000 0.787 116 T N -3.138 111.270 114.554 -0.244 0.000 2.867 116 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 116 T C 2.118 176.723 174.700 -0.159 0.000 1.057 116 T CA 1.348 63.283 62.100 -0.276 0.000 1.136 116 T CB -1.176 67.383 68.868 -0.514 0.000 0.874 116 T HN -0.016 nan 8.240 nan 0.000 0.466 117 S N 0.767 116.373 115.700 -0.156 0.000 2.348 117 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 117 S C 1.712 176.205 174.600 -0.177 0.000 1.033 117 S CA 1.068 59.167 58.200 -0.168 0.000 1.010 117 S CB -0.702 62.369 63.200 -0.215 0.000 0.891 117 S HN 0.547 nan 8.310 nan 0.000 0.442 118 Y N 1.468 121.668 120.300 -0.167 0.000 2.256 118 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 118 Y C 2.133 177.874 175.900 -0.265 0.000 1.155 118 Y CA 0.601 58.510 58.100 -0.319 0.000 1.203 118 Y CB -0.589 37.693 38.460 -0.296 0.000 0.980 118 Y HN 0.182 nan 8.280 nan 0.000 0.530 119 L N 0.115 121.386 121.223 0.080 0.000 1.943 119 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 119 L C 2.479 179.403 176.870 0.090 0.000 1.074 119 L CA 2.241 57.161 54.840 0.133 0.000 0.759 119 L CB -1.459 40.614 42.059 0.022 0.000 0.888 119 L HN 0.120 nan 8.230 nan 0.000 0.433 120 A N -1.265 121.554 122.820 -0.001 0.000 1.915 120 A HA -0.393 3.927 4.320 -0.000 0.000 0.220 120 A C 2.325 179.983 177.584 0.123 0.000 1.198 120 A CA 2.358 54.386 52.037 -0.016 0.000 0.647 120 A CB -1.356 17.518 19.000 -0.210 0.000 0.825 120 A HN 0.829 nan 8.150 nan 0.000 0.456 121 H N -2.069 116.969 119.070 -0.052 0.000 2.290 121 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 121 H C 1.818 177.174 175.328 0.046 0.000 1.087 121 H CA 2.368 58.370 56.048 -0.076 0.000 1.291 121 H CB -0.348 29.255 29.762 -0.266 0.000 1.369 121 H HN 0.517 nan 8.280 nan 0.000 0.492 122 Y N -0.543 119.846 120.300 0.148 0.000 2.274 122 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 122 Y C 2.355 178.299 175.900 0.074 0.000 1.145 122 Y CA 0.696 58.853 58.100 0.094 0.000 1.203 122 Y CB -0.603 37.945 38.460 0.147 0.000 0.984 122 Y HN 0.247 nan 8.280 nan 0.000 0.533 123 L N -1.340 119.996 121.223 0.188 0.000 2.093 123 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 123 L C 2.122 179.090 176.870 0.164 0.000 1.085 123 L CA 2.163 57.043 54.840 0.067 0.000 0.755 123 L CB -0.898 41.034 42.059 -0.212 0.000 0.904 123 L HN 0.390 nan 8.230 nan 0.000 0.435 124 G N -4.514 104.346 108.800 0.099 0.000 2.935 124 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.213 124 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.213 124 G C -0.054 174.761 174.900 -0.141 0.000 0.984 124 G CA -0.464 44.625 45.100 -0.020 0.000 0.790 124 G HN 0.084 nan 8.290 nan 0.000 0.538 125 Y N 1.809 122.046 120.300 -0.104 0.000 2.683 125 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 125 Y C 1.108 176.826 175.900 -0.303 0.000 1.245 125 Y CA 0.964 58.970 58.100 -0.158 0.000 1.485 125 Y CB 0.695 39.112 38.460 -0.071 0.000 1.328 125 Y HN 0.420 nan 8.280 nan 0.000 0.603 126 A N 2.129 124.696 122.820 -0.421 0.000 2.281 126 A HA 0.586 4.906 4.320 -0.000 0.000 0.329 126 A C -1.102 176.234 177.584 -0.413 0.000 1.122 126 A CA -0.841 50.782 52.037 -0.688 0.000 0.850 126 A CB 0.035 18.296 19.000 -1.232 0.000 1.207 126 A HN 0.977 nan 8.150 nan 0.000 0.495 127 W N -0.179 121.103 121.300 -0.031 0.000 6.357 127 W HA -0.079 4.581 4.660 -0.000 0.000 0.428 127 W C -0.400 176.124 176.519 0.009 0.000 1.724 127 W CA -0.098 57.257 57.345 0.016 0.000 1.048 127 W CB -1.657 27.828 29.460 0.041 0.000 2.943 127 W HN 0.381 nan 8.180 nan 0.000 1.407 128 V N 2.139 122.148 119.914 0.159 0.000 2.204 128 V HA 0.837 4.957 4.120 -0.000 0.000 0.264 128 V C 0.851 176.965 176.094 0.034 0.000 1.106 128 V CA 0.073 62.415 62.300 0.071 0.000 0.947 128 V CB 0.522 32.353 31.823 0.013 0.000 1.164 128 V HN 0.610 nan 8.190 nan 0.000 0.461 129 G N 1.371 110.222 108.800 0.085 0.000 2.358 129 G HA2 0.491 4.451 3.960 -0.000 0.000 0.301 129 G HA3 0.491 4.451 3.960 -0.000 0.000 0.301 129 G C -0.341 174.618 174.900 0.098 0.000 1.539 129 G CA -0.142 44.992 45.100 0.057 0.000 0.893 129 G HN 0.717 nan 8.290 nan 0.000 0.636 130 G N -0.459 108.394 108.800 0.087 0.000 2.539 130 G HA2 0.401 4.361 3.960 -0.000 0.000 0.258 130 G HA3 0.401 4.361 3.960 -0.000 0.000 0.258 130 G C 0.773 175.754 174.900 0.136 0.000 1.202 130 G CA -0.334 44.840 45.100 0.124 0.000 0.851 130 G HN 0.516 nan 8.290 nan 0.000 0.556 131 N N -0.292 118.491 118.700 0.138 0.000 2.519 131 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 131 N C 1.031 176.486 175.510 -0.092 0.000 1.062 131 N CA 0.754 53.796 53.050 -0.014 0.000 0.910 131 N CB 0.019 38.433 38.487 -0.122 0.000 0.958 131 N HN 0.590 nan 8.380 nan 0.000 0.445 132 H N -1.666 117.405 119.070 0.002 0.000 2.526 132 H HA 0.306 4.862 4.556 -0.000 0.000 0.274 132 H C 0.145 175.478 175.328 0.009 0.000 0.999 132 H CA -0.160 55.891 56.048 0.005 0.000 1.157 132 H CB 0.413 30.182 29.762 0.012 0.000 1.407 132 H HN -0.085 nan 8.280 nan 0.000 0.568 133 S N -0.303 115.456 115.700 0.097 0.000 2.569 133 S HA 0.219 4.689 4.470 -0.000 0.000 0.280 133 S C 0.303 174.880 174.600 -0.039 0.000 1.111 133 S CA -0.736 57.495 58.200 0.051 0.000 0.887 133 S CB 1.479 64.738 63.200 0.098 0.000 1.095 133 S HN 0.363 nan 8.310 nan 0.000 0.476 134 Q N 0.925 120.606 119.800 -0.198 0.000 2.396 134 Q HA 0.192 4.532 4.340 -0.000 0.000 0.209 134 Q C -0.654 175.108 176.000 -0.396 0.000 0.906 134 Q CA 0.463 56.069 55.803 -0.327 0.000 0.927 134 Q CB 0.169 28.605 28.738 -0.504 0.000 1.069 134 Q HN 0.638 nan 8.270 nan 0.000 0.523 135 Y N 0.982 121.288 120.300 0.009 0.000 2.354 135 Y HA 0.299 4.849 4.550 -0.000 0.000 0.322 135 Y C 0.527 176.361 175.900 -0.110 0.000 1.253 135 Y CA -1.757 56.324 58.100 -0.033 0.000 1.272 135 Y CB 0.716 39.173 38.460 -0.004 0.000 1.255 135 Y HN -0.153 nan 8.280 nan 0.000 0.500 136 V N 0.456 120.313 119.914 -0.095 0.000 3.003 136 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 136 V C 0.921 176.802 176.094 -0.354 0.000 1.078 136 V CA -0.172 61.924 62.300 -0.340 0.000 1.083 136 V CB 0.628 31.990 31.823 -0.767 0.000 1.039 136 V HN 1.220 nan 8.190 nan 0.000 0.481 137 G N 2.285 110.910 108.800 -0.292 0.000 2.283 137 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.280 137 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.280 137 G C -0.057 174.792 174.900 -0.086 0.000 1.029 137 G CA 0.821 45.798 45.100 -0.204 0.000 0.840 137 G HN 1.115 nan 8.290 nan 0.000 0.505 138 E N -0.702 119.477 120.200 -0.034 0.000 2.288 138 E HA 0.456 4.806 4.350 -0.000 0.000 0.268 138 E C -0.190 176.430 176.600 0.033 0.000 0.885 138 E CA -0.610 55.801 56.400 0.019 0.000 0.767 138 E CB 1.452 31.195 29.700 0.073 0.000 1.220 138 E HN 0.230 nan 8.360 nan 0.000 0.427 139 D N 2.287 122.704 120.400 0.028 0.000 3.133 139 D HA -0.210 4.430 4.640 -0.000 0.000 0.239 139 D C -1.552 174.757 176.300 0.014 0.000 1.136 139 D CA 0.752 54.763 54.000 0.017 0.000 0.898 139 D CB -0.426 40.406 40.800 0.054 0.000 0.959 139 D HN 0.233 nan 8.370 nan 0.000 0.415 140 M N 2.321 121.919 119.600 -0.003 0.000 2.190 140 M HA 0.378 4.858 4.480 -0.000 0.000 0.312 140 M C -0.960 175.330 176.300 -0.017 0.000 0.990 140 M CA -0.660 54.637 55.300 -0.005 0.000 0.927 140 M CB 1.613 34.203 32.600 -0.017 0.000 1.571 140 M HN 0.012 nan 8.290 nan 0.000 0.427 141 D N 2.483 122.881 120.400 -0.004 0.000 2.304 141 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 141 D C -0.774 175.513 176.300 -0.023 0.000 1.089 141 D CA 0.078 54.077 54.000 -0.003 0.000 0.910 141 D CB 1.372 42.184 40.800 0.019 0.000 1.199 141 D HN 0.288 nan 8.370 nan 0.000 0.426 142 V N 2.264 122.149 119.914 -0.048 0.000 2.326 142 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 142 V C 0.376 176.500 176.094 0.051 0.000 1.015 142 V CA -0.605 61.630 62.300 -0.109 0.000 0.823 142 V CB 1.191 32.711 31.823 -0.505 0.000 1.009 142 V HN 0.669 nan 8.190 nan 0.000 0.436 143 T N 2.248 116.866 114.554 0.106 0.000 2.855 143 T HA 0.725 5.075 4.350 -0.000 0.000 0.281 143 T C -0.320 174.444 174.700 0.107 0.000 1.007 143 T CA -0.871 61.303 62.100 0.123 0.000 1.009 143 T CB 1.964 70.871 68.868 0.066 0.000 0.983 143 T HN 0.462 nan 8.240 nan 0.000 0.455 144 R N 1.259 121.741 120.500 -0.031 0.000 2.582 144 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 144 R C -0.638 175.526 176.300 -0.227 0.000 1.078 144 R CA -0.049 55.813 56.100 -0.397 0.000 1.127 144 R CB 0.406 30.438 30.300 -0.447 0.000 1.038 144 R HN 0.826 nan 8.270 nan 0.000 0.500 145 D N 3.096 123.330 120.400 -0.276 0.000 2.668 145 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 145 D C 0.216 176.432 176.300 -0.141 0.000 1.268 145 D CA 0.817 54.735 54.000 -0.136 0.000 0.842 145 D CB 0.274 41.038 40.800 -0.060 0.000 1.399 145 D HN 0.711 nan 8.370 nan 0.000 0.530 146 G N 3.565 112.280 108.800 -0.141 0.000 2.556 146 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.283 146 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.283 146 G C 0.862 175.675 174.900 -0.143 0.000 1.177 146 G CA 0.487 45.525 45.100 -0.103 0.000 0.978 146 G HN 0.452 nan 8.290 nan 0.000 0.554 147 D N 1.462 121.824 120.400 -0.064 0.000 2.103 147 D HA 0.069 4.709 4.640 -0.000 0.000 0.199 147 D C 1.912 178.206 176.300 -0.010 0.000 0.978 147 D CA 1.540 55.533 54.000 -0.011 0.000 0.829 147 D CB -0.713 40.132 40.800 0.075 0.000 0.981 147 D HN 0.677 nan 8.370 nan 0.000 0.464 148 G N -0.549 108.260 108.800 0.014 0.000 2.621 148 G HA2 0.256 4.216 3.960 -0.000 0.000 0.271 148 G HA3 0.256 4.216 3.960 -0.000 0.000 0.271 148 G C -1.043 173.817 174.900 -0.067 0.000 1.236 148 G CA -0.435 44.730 45.100 0.110 0.000 0.958 148 G HN 0.078 nan 8.290 nan 0.000 0.512 149 W N -1.514 119.834 121.300 0.080 0.000 2.761 149 W HA 0.551 5.211 4.660 -0.000 0.000 0.340 149 W C -0.729 175.789 176.519 -0.001 0.000 1.072 149 W CA -0.673 56.683 57.345 0.017 0.000 1.215 149 W CB 2.183 31.618 29.460 -0.042 0.000 1.420 149 W HN 0.272 nan 8.180 nan 0.000 0.519 150 V N 4.257 124.295 119.914 0.206 0.000 2.495 150 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 150 V C -0.311 175.838 176.094 0.092 0.000 1.031 150 V CA -1.012 61.361 62.300 0.123 0.000 0.871 150 V CB 1.543 33.413 31.823 0.077 0.000 0.988 150 V HN 0.380 nan 8.190 nan 0.000 0.432 151 I N 5.160 125.773 120.570 0.070 0.000 2.411 151 I HA 0.587 4.757 4.170 -0.000 0.000 0.284 151 I C -0.119 176.017 176.117 0.032 0.000 1.012 151 I CA -0.360 60.960 61.300 0.033 0.000 1.119 151 I CB 1.438 39.462 38.000 0.040 0.000 1.261 151 I HN 0.579 nan 8.210 nan 0.000 0.448 152 R N 3.332 123.851 120.500 0.031 0.000 2.837 152 R HA 0.686 5.026 4.340 -0.000 0.000 0.271 152 R C -0.227 176.097 176.300 0.040 0.000 0.993 152 R CA -0.661 55.465 56.100 0.043 0.000 0.931 152 R CB 2.221 32.555 30.300 0.056 0.000 1.206 152 R HN 0.690 nan 8.270 nan 0.000 0.474 153 G N 1.792 110.627 108.800 0.058 0.000 2.403 153 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.259 153 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.259 153 G C -0.470 174.471 174.900 0.068 0.000 1.244 153 G CA -0.404 44.734 45.100 0.065 0.000 0.849 153 G HN 0.636 nan 8.290 nan 0.000 0.532 154 N N 1.726 120.467 118.700 0.069 0.000 2.468 154 N HA -0.017 4.723 4.740 -0.000 0.000 0.265 154 N C 0.633 176.211 175.510 0.113 0.000 1.199 154 N CA -0.030 53.064 53.050 0.074 0.000 0.928 154 N CB 0.588 39.094 38.487 0.031 0.000 1.059 154 N HN 0.512 nan 8.380 nan 0.000 0.467 155 N N 1.754 120.504 118.700 0.082 0.000 2.422 155 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 155 N C -0.808 174.749 175.510 0.078 0.000 1.080 155 N CA -0.070 53.015 53.050 0.059 0.000 0.893 155 N CB 0.159 38.665 38.487 0.031 0.000 0.973 155 N HN 0.594 nan 8.380 nan 0.000 0.456 156 D N 0.909 121.388 120.400 0.132 0.000 2.752 156 D HA 0.159 4.799 4.640 -0.000 0.000 0.225 156 D C 1.231 177.608 176.300 0.129 0.000 1.104 156 D CA 1.590 55.679 54.000 0.148 0.000 0.832 156 D CB -0.013 40.894 40.800 0.178 0.000 1.161 156 D HN 0.405 nan 8.370 nan 0.000 0.505 157 G N 1.349 110.177 108.800 0.047 0.000 2.484 157 G HA2 0.239 4.199 3.960 -0.000 0.000 0.225 157 G HA3 0.239 4.199 3.960 -0.000 0.000 0.225 157 G C 0.069 174.943 174.900 -0.045 0.000 1.250 157 G CA -0.305 44.786 45.100 -0.015 0.000 0.926 157 G HN 0.872 nan 8.290 nan 0.000 0.581 158 G N -1.220 107.531 108.800 -0.081 0.000 2.542 158 G HA2 0.757 4.717 3.960 -0.000 0.000 0.311 158 G HA3 0.757 4.717 3.960 -0.000 0.000 0.311 158 G C 0.124 174.950 174.900 -0.122 0.000 1.298 158 G CA 0.687 45.734 45.100 -0.088 0.000 0.973 158 G HN 2.062 nan 8.290 nan 0.000 0.487 159 c N 0.119 118.634 118.600 -0.143 0.000 2.423 159 c HA 0.919 5.489 4.570 -0.000 0.000 0.378 159 c C -0.521 173.460 174.090 -0.183 0.000 1.244 159 c CA -0.960 55.255 56.329 -0.189 0.000 1.978 159 c CB 1.781 44.128 42.510 -0.271 0.000 2.252 159 c HN 0.635 nan 8.230 nan 0.000 0.526 160 D N -0.822 119.460 120.400 -0.198 0.000 2.602 160 D HA 0.637 5.277 4.640 -0.000 0.000 0.245 160 D C -0.207 176.020 176.300 -0.122 0.000 1.325 160 D CA 0.955 54.873 54.000 -0.135 0.000 0.952 160 D CB 1.225 41.984 40.800 -0.069 0.000 1.317 160 D HN 1.516 nan 8.370 nan 0.000 0.577 161 G N 1.785 110.531 108.800 -0.090 0.000 2.358 161 G HA2 0.195 4.155 3.960 -0.000 0.000 0.303 161 G HA3 0.195 4.155 3.960 -0.000 0.000 0.303 161 G C -1.729 173.271 174.900 0.167 0.000 1.537 161 G CA -1.179 43.987 45.100 0.109 0.000 0.928 161 G HN 0.281 nan 8.290 nan 0.000 0.656 162 Y N 1.473 121.935 120.300 0.270 0.000 2.729 162 Y HA 0.282 4.832 4.550 -0.000 0.000 0.331 162 Y C 1.659 177.749 175.900 0.317 0.000 1.208 162 Y CA 1.437 59.669 58.100 0.220 0.000 1.521 162 Y CB 0.412 38.991 38.460 0.198 0.000 1.233 162 Y HN 0.979 nan 8.280 nan 0.000 0.539 163 R N 2.562 123.013 120.500 -0.081 0.000 3.932 163 R HA -0.303 4.037 4.340 -0.000 0.000 0.318 163 R C 1.443 177.795 176.300 0.086 0.000 1.219 163 R CA 1.191 57.331 56.100 0.067 0.000 0.889 163 R CB -2.042 28.401 30.300 0.238 0.000 1.309 163 R HN 0.952 nan 8.270 nan 0.000 0.537 164 c N -3.557 114.821 118.600 -0.371 0.000 2.400 164 c HA -0.021 4.549 4.570 -0.000 0.000 0.291 164 c C 2.380 176.049 174.090 -0.702 0.000 1.372 164 c CA 0.646 56.127 56.329 -1.415 0.000 1.800 164 c CB -1.379 40.374 42.510 -1.260 0.000 1.869 164 c HN 0.647 nan 8.230 nan 0.000 0.533 165 G N -0.188 108.437 108.800 -0.291 0.000 2.598 165 G HA2 0.028 3.988 3.960 -0.000 0.000 0.215 165 G HA3 0.028 3.988 3.960 -0.000 0.000 0.215 165 G C 0.277 175.178 174.900 0.002 0.000 1.131 165 G CA 0.484 45.506 45.100 -0.131 0.000 0.785 165 G HN 0.594 nan 8.290 nan 0.000 0.539 166 D N 1.593 122.069 120.400 0.126 0.000 2.564 166 D HA 0.206 4.846 4.640 -0.000 0.000 0.226 166 D C 0.250 176.755 176.300 0.342 0.000 1.149 166 D CA -0.055 54.118 54.000 0.288 0.000 0.994 166 D CB 0.662 41.752 40.800 0.482 0.000 1.029 166 D HN 0.032 nan 8.370 nan 0.000 0.517 167 K N 0.644 121.175 120.400 0.218 0.000 2.319 167 K HA 0.155 4.475 4.320 -0.000 0.000 0.265 167 K C 0.594 177.313 176.600 0.197 0.000 1.000 167 K CA -0.117 56.306 56.287 0.226 0.000 0.943 167 K CB 0.419 33.006 32.500 0.146 0.000 0.950 167 K HN 0.092 nan 8.250 nan 0.000 0.485 168 T N 1.274 115.930 114.554 0.170 0.000 2.884 168 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 168 T C 0.118 174.864 174.700 0.077 0.000 0.998 168 T CA -0.410 61.766 62.100 0.126 0.000 1.124 168 T CB 0.923 69.842 68.868 0.085 0.000 0.931 168 T HN 0.568 nan 8.240 nan 0.000 0.531 169 A N 3.296 126.157 122.820 0.069 0.000 2.312 169 A HA 0.716 5.036 4.320 -0.000 0.000 0.328 169 A C -0.481 177.106 177.584 0.006 0.000 1.158 169 A CA -0.711 51.356 52.037 0.050 0.000 0.821 169 A CB 0.475 19.519 19.000 0.073 0.000 1.170 169 A HN 0.691 nan 8.150 nan 0.000 0.490 170 I N 2.310 122.893 120.570 0.021 0.000 2.464 170 I HA 0.281 4.451 4.170 -0.000 0.000 0.277 170 I C 0.063 176.228 176.117 0.080 0.000 1.040 170 I CA -0.226 61.088 61.300 0.023 0.000 1.153 170 I CB 0.872 38.883 38.000 0.019 0.000 1.274 170 I HN 0.705 nan 8.210 nan 0.000 0.469 171 K N 5.165 125.615 120.400 0.084 0.000 2.227 171 K HA 0.582 4.902 4.320 -0.000 0.000 0.280 171 K C -1.000 175.675 176.600 0.126 0.000 1.041 171 K CA -0.355 55.996 56.287 0.106 0.000 0.905 171 K CB 1.416 33.965 32.500 0.082 0.000 1.068 171 K HN 0.296 nan 8.250 nan 0.000 0.470 172 V N 4.110 124.115 119.914 0.151 0.000 2.384 172 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 172 V C -0.273 175.866 176.094 0.075 0.000 1.020 172 V CA -0.392 61.962 62.300 0.091 0.000 0.850 172 V CB 1.032 32.892 31.823 0.061 0.000 0.987 172 V HN 1.025 nan 8.190 nan 0.000 0.436 173 S N 3.035 118.682 115.700 -0.087 0.000 2.790 173 S HA 0.578 5.048 4.470 -0.000 0.000 0.292 173 S C -0.121 174.357 174.600 -0.203 0.000 1.197 173 S CA -0.431 57.735 58.200 -0.056 0.000 0.851 173 S CB 1.153 64.377 63.200 0.040 0.000 1.217 173 S HN 1.075 nan 8.310 nan 0.000 0.526 174 N N -0.106 118.575 118.700 -0.033 0.000 2.688 174 N HA -0.160 4.580 4.740 -0.000 0.000 0.258 174 N C -1.301 174.159 175.510 -0.084 0.000 1.016 174 N CA 0.339 53.374 53.050 -0.025 0.000 0.747 174 N CB -1.950 36.517 38.487 -0.034 0.000 0.895 174 N HN 0.535 nan 8.380 nan 0.000 0.543 175 F N 0.354 120.325 119.950 0.035 0.000 2.429 175 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 175 F C 1.303 176.889 175.800 -0.358 0.000 1.109 175 F CA 0.664 58.609 58.000 -0.091 0.000 1.232 175 F CB 1.135 40.108 39.000 -0.044 0.000 1.157 175 F HN 0.330 nan 8.300 nan 0.000 0.564 176 A N 2.640 125.254 122.820 -0.343 0.000 2.539 176 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 176 A C -2.164 175.073 177.584 -0.578 0.000 1.073 176 A CA -0.622 51.156 52.037 -0.431 0.000 0.700 176 A CB 1.012 19.933 19.000 -0.132 0.000 1.296 176 A HN 0.601 nan 8.150 nan 0.000 0.405 177 Y N 1.254 121.640 120.300 0.143 0.000 2.445 177 Y HA 0.379 4.929 4.550 -0.000 0.000 0.332 177 Y C 0.089 176.036 175.900 0.079 0.000 1.037 177 Y CA -1.054 57.113 58.100 0.112 0.000 1.296 177 Y CB 1.451 39.971 38.460 0.101 0.000 1.099 177 Y HN 0.685 nan 8.280 nan 0.000 0.496 178 N N 3.898 122.695 118.700 0.161 0.000 2.426 178 N HA 0.207 4.947 4.740 -0.000 0.000 0.257 178 N C -0.885 174.678 175.510 0.088 0.000 1.002 178 N CA -0.419 52.699 53.050 0.113 0.000 0.942 178 N CB 1.100 39.635 38.487 0.080 0.000 1.112 178 N HN 0.781 nan 8.380 nan 0.000 0.499 179 L N 3.256 124.517 121.223 0.062 0.000 2.462 179 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 179 L C 0.042 176.933 176.870 0.034 0.000 1.166 179 L CA 0.046 54.884 54.840 -0.004 0.000 0.880 179 L CB 0.333 42.312 42.059 -0.133 0.000 1.142 179 L HN 0.478 nan 8.230 nan 0.000 0.473 180 D N 7.285 127.706 120.400 0.035 0.000 2.456 180 D HA 0.226 4.865 4.640 -0.000 0.000 0.219 180 D C -1.553 174.768 176.300 0.036 0.000 1.126 180 D CA -2.307 51.709 54.000 0.027 0.000 0.890 180 D CB 1.149 41.961 40.800 0.020 0.000 1.025 180 D HN 0.321 nan 8.370 nan 0.000 0.511 181 P HA -0.132 nan 4.420 nan 0.000 0.223 181 P C 0.233 177.411 177.300 -0.203 0.000 1.144 181 P CA 0.862 63.778 63.100 -0.306 0.000 0.783 181 P CB 0.465 31.611 31.700 -0.923 0.000 0.771 182 D N -0.533 119.790 120.400 -0.129 0.000 2.355 182 D HA -0.044 4.596 4.640 -0.000 0.000 0.218 182 D C 1.573 177.818 176.300 -0.092 0.000 1.004 182 D CA 0.649 54.582 54.000 -0.112 0.000 0.880 182 D CB -0.133 40.615 40.800 -0.086 0.000 0.911 182 D HN 0.226 nan 8.370 nan 0.000 0.528 183 S N -0.266 115.390 115.700 -0.074 0.000 2.597 183 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 183 S C 0.486 174.951 174.600 -0.225 0.000 0.955 183 S CA -0.771 57.367 58.200 -0.105 0.000 0.933 183 S CB -0.658 62.512 63.200 -0.050 0.000 0.788 183 S HN 0.165 nan 8.310 nan 0.000 0.488 184 F N 3.323 122.980 119.950 -0.488 0.000 2.629 184 F HA 0.340 4.867 4.527 -0.000 0.000 0.369 184 F C 0.205 175.704 175.800 -0.503 0.000 1.125 184 F CA 0.304 57.791 58.000 -0.856 0.000 1.330 184 F CB 0.390 38.846 39.000 -0.908 0.000 1.071 184 F HN 0.198 nan 8.300 nan 0.000 0.595 185 K N 3.911 123.307 120.400 -1.672 0.000 2.568 185 K HA 0.389 4.709 4.320 -0.000 0.000 0.273 185 K C -1.988 173.912 176.600 -1.167 0.000 0.951 185 K CA -0.829 54.740 56.287 -1.197 0.000 0.854 185 K CB 1.473 33.618 32.500 -0.592 0.000 1.424 185 K HN 0.938 nan 8.250 nan 0.000 0.427 186 H N -0.433 118.184 119.070 -0.755 0.000 2.980 186 H HA 0.650 5.206 4.556 -0.000 0.000 0.367 186 H C -0.186 175.022 175.328 -0.201 0.000 1.206 186 H CA -0.689 55.114 56.048 -0.408 0.000 1.126 186 H CB 1.509 30.939 29.762 -0.554 0.000 1.838 186 H HN 0.666 nan 8.280 nan 0.000 0.552 187 G N -0.334 108.563 108.800 0.162 0.000 2.773 187 G HA2 0.191 4.151 3.960 -0.000 0.000 0.186 187 G HA3 0.191 4.151 3.960 -0.000 0.000 0.186 187 G C -0.716 174.323 174.900 0.232 0.000 1.411 187 G CA -0.788 44.386 45.100 0.124 0.000 1.054 187 G HN 0.718 nan 8.290 nan 0.000 0.579 188 D N 0.450 120.947 120.400 0.162 0.000 2.450 188 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 188 D C 0.408 176.831 176.300 0.205 0.000 1.162 188 D CA 0.067 54.160 54.000 0.154 0.000 0.879 188 D CB 1.565 42.429 40.800 0.107 0.000 1.163 188 D HN -0.057 nan 8.370 nan 0.000 0.472 189 V N 4.421 124.449 119.914 0.189 0.000 2.180 189 V HA -0.083 4.037 4.120 -0.000 0.000 0.238 189 V C 1.748 177.953 176.094 0.186 0.000 1.337 189 V CA 0.265 62.697 62.300 0.220 0.000 1.338 189 V CB -0.828 31.090 31.823 0.158 0.000 1.431 189 V HN 0.633 nan 8.190 nan 0.000 0.498 190 T N 2.007 116.676 114.554 0.192 0.000 2.427 190 T HA -0.327 4.023 4.350 -0.000 0.000 0.244 190 T C 0.912 175.677 174.700 0.109 0.000 1.325 190 T CA 1.850 64.031 62.100 0.134 0.000 1.173 190 T CB -0.065 68.879 68.868 0.126 0.000 0.859 190 T HN 0.717 nan 8.240 nan 0.000 0.415 191 Q N 0.669 120.534 119.800 0.110 0.000 2.293 191 Q HA 0.511 4.851 4.340 -0.000 0.000 0.261 191 Q C -1.300 174.762 176.000 0.104 0.000 0.960 191 Q CA -0.446 55.408 55.803 0.085 0.000 0.882 191 Q CB 1.428 30.200 28.738 0.056 0.000 1.275 191 Q HN 0.330 nan 8.270 nan 0.000 0.445 192 S N 3.398 119.153 115.700 0.091 0.000 2.543 192 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 192 S C -2.309 172.338 174.600 0.078 0.000 1.152 192 S CA -0.395 57.863 58.200 0.098 0.000 0.910 192 S CB 1.250 64.515 63.200 0.107 0.000 1.105 192 S HN 0.898 nan 8.310 nan 0.000 0.465 193 D N 1.118 121.566 120.400 0.080 0.000 2.884 193 D HA 0.387 5.027 4.640 -0.000 0.000 0.255 193 D C -1.006 175.343 176.300 0.082 0.000 1.142 193 D CA -0.752 53.291 54.000 0.071 0.000 0.726 193 D CB 0.595 41.431 40.800 0.059 0.000 1.436 193 D HN 0.567 nan 8.370 nan 0.000 0.441 194 R N 1.082 121.630 120.500 0.080 0.000 2.533 194 R HA 0.484 4.824 4.340 -0.000 0.000 0.288 194 R C -1.658 174.704 176.300 0.103 0.000 1.039 194 R CA -0.640 55.518 56.100 0.096 0.000 0.909 194 R CB 1.850 32.203 30.300 0.088 0.000 1.195 194 R HN 0.637 nan 8.270 nan 0.000 0.438 195 Q N 4.186 124.057 119.800 0.118 0.000 2.345 195 Q HA 0.330 4.670 4.340 -0.000 0.000 0.268 195 Q C -1.510 174.584 176.000 0.158 0.000 1.054 195 Q CA -1.003 54.867 55.803 0.111 0.000 0.835 195 Q CB 1.864 30.640 28.738 0.064 0.000 1.339 195 Q HN 0.609 nan 8.270 nan 0.000 0.447 196 L N 5.736 127.023 121.223 0.107 0.000 2.288 196 L HA 0.214 4.554 4.340 -0.000 0.000 0.283 196 L C 0.334 177.148 176.870 -0.093 0.000 1.072 196 L CA -0.017 54.811 54.840 -0.021 0.000 0.862 196 L CB 0.915 42.972 42.059 -0.004 0.000 1.245 196 L HN 0.679 nan 8.230 nan 0.000 0.432 197 V N 1.702 121.543 119.914 -0.123 0.000 2.809 197 V HA 0.159 4.279 4.120 -0.000 0.000 0.256 197 V C 0.742 176.744 176.094 -0.153 0.000 1.080 197 V CA 1.018 63.262 62.300 -0.093 0.000 1.102 197 V CB -0.979 30.828 31.823 -0.027 0.000 0.705 197 V HN 0.868 nan 8.190 nan 0.000 0.475 198 K N -0.999 119.252 120.400 -0.249 0.000 2.653 198 K HA 0.324 4.644 4.320 -0.000 0.000 0.274 198 K C -1.568 174.854 176.600 -0.298 0.000 0.974 198 K CA -0.199 55.938 56.287 -0.250 0.000 0.868 198 K CB 1.743 34.087 32.500 -0.259 0.000 1.408 198 K HN 0.160 nan 8.250 nan 0.000 0.397 199 T N 2.300 116.721 114.554 -0.222 0.000 2.786 199 T HA 0.328 4.678 4.350 -0.000 0.000 0.283 199 T C -0.860 173.732 174.700 -0.181 0.000 0.992 199 T CA -0.537 61.439 62.100 -0.206 0.000 0.954 199 T CB 1.271 70.046 68.868 -0.154 0.000 0.934 199 T HN 0.259 nan 8.240 nan 0.000 0.440 200 V N 5.407 125.209 119.914 -0.187 0.000 2.385 200 V HA 0.459 4.579 4.120 -0.000 0.000 0.269 200 V C 0.381 176.388 176.094 -0.144 0.000 1.043 200 V CA -0.469 61.737 62.300 -0.157 0.000 0.906 200 V CB 0.626 32.356 31.823 -0.156 0.000 0.995 200 V HN 0.769 nan 8.190 nan 0.000 0.467 201 V N 2.739 122.567 119.914 -0.144 0.000 2.960 201 V HA 1.162 5.282 4.120 -0.000 0.000 0.315 201 V C 0.220 176.192 176.094 -0.203 0.000 1.087 201 V CA 0.115 62.301 62.300 -0.189 0.000 0.982 201 V CB 1.571 33.270 31.823 -0.207 0.000 1.039 201 V HN 1.039 nan 8.190 nan 0.000 0.437 202 G N 0.499 109.094 108.800 -0.342 0.000 2.392 202 G HA2 0.493 4.453 3.960 -0.000 0.000 0.260 202 G HA3 0.493 4.453 3.960 -0.000 0.000 0.260 202 G C -2.483 172.072 174.900 -0.575 0.000 1.226 202 G CA -0.351 44.554 45.100 -0.325 0.000 0.913 202 G HN 0.977 nan 8.290 nan 0.000 0.483 203 W N -0.593 120.697 121.300 -0.017 0.000 3.062 203 W HA 0.790 5.450 4.660 -0.000 0.000 0.336 203 W C -0.081 176.428 176.519 -0.016 0.000 1.224 203 W CA -0.437 56.900 57.345 -0.014 0.000 1.159 203 W CB 2.149 31.601 29.460 -0.013 0.000 1.454 203 W HN 0.998 nan 8.180 nan 0.000 0.569 204 A N 1.378 124.355 122.820 0.261 0.000 2.330 204 A HA 0.854 5.174 4.320 -0.000 0.000 0.313 204 A C -1.509 176.152 177.584 0.128 0.000 1.124 204 A CA -0.706 51.413 52.037 0.137 0.000 0.774 204 A CB 0.988 20.039 19.000 0.086 0.000 1.198 204 A HN 0.469 nan 8.150 nan 0.000 0.465 205 V N 2.044 121.996 119.914 0.063 0.000 2.628 205 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 205 V C -0.262 175.831 176.094 -0.001 0.000 1.045 205 V CA -0.721 61.593 62.300 0.023 0.000 0.905 205 V CB 2.064 33.880 31.823 -0.012 0.000 0.997 205 V HN 0.922 nan 8.190 nan 0.000 0.436 206 N N 1.913 120.614 118.700 0.001 0.000 2.851 206 N HA 0.257 4.997 4.740 -0.000 0.000 0.248 206 N C 0.476 175.981 175.510 -0.008 0.000 1.221 206 N CA -0.247 52.803 53.050 0.001 0.000 0.847 206 N CB 0.615 39.115 38.487 0.022 0.000 1.150 206 N HN 0.564 nan 8.380 nan 0.000 0.507 207 D N -0.336 120.053 120.400 -0.018 0.000 2.403 207 D HA -0.097 4.543 4.640 -0.000 0.000 0.227 207 D C 0.460 176.753 176.300 -0.011 0.000 0.995 207 D CA 0.616 54.604 54.000 -0.021 0.000 0.928 207 D CB 0.196 40.980 40.800 -0.026 0.000 0.887 207 D HN 0.610 nan 8.370 nan 0.000 0.529 208 S N -0.145 115.554 115.700 -0.002 0.000 2.730 208 S HA 0.189 4.659 4.470 -0.000 0.000 0.284 208 S C 0.463 175.067 174.600 0.007 0.000 1.153 208 S CA -0.733 57.471 58.200 0.005 0.000 0.995 208 S CB 1.556 64.766 63.200 0.017 0.000 1.058 208 S HN -0.242 nan 8.310 nan 0.000 0.552 209 D N -0.089 120.316 120.400 0.009 0.000 2.339 209 D HA 0.199 4.839 4.640 -0.000 0.000 0.217 209 D C 0.152 176.460 176.300 0.013 0.000 1.050 209 D CA 0.443 54.448 54.000 0.008 0.000 0.856 209 D CB 0.320 41.123 40.800 0.006 0.000 0.922 209 D HN 0.503 nan 8.370 nan 0.000 0.518 210 T N 1.271 115.836 114.554 0.019 0.000 2.841 210 T HA 0.368 4.718 4.350 -0.000 0.000 0.283 210 T C -2.774 171.945 174.700 0.032 0.000 1.000 210 T CA -2.572 59.542 62.100 0.024 0.000 0.977 210 T CB 1.436 70.320 68.868 0.027 0.000 0.979 210 T HN -0.216 nan 8.240 nan 0.000 0.446 211 P HA 0.259 nan 4.420 nan 0.000 0.272 211 P C -1.134 176.200 177.300 0.058 0.000 1.240 211 P CA -0.393 62.731 63.100 0.041 0.000 0.791 211 P CB 0.742 32.462 31.700 0.034 0.000 0.978 212 Q N -0.046 119.799 119.800 0.075 0.000 2.347 212 Q HA 0.466 4.806 4.340 -0.000 0.000 0.271 212 Q C 0.115 176.180 176.000 0.109 0.000 1.064 212 Q CA -0.454 55.419 55.803 0.116 0.000 0.800 212 Q CB 1.853 30.697 28.738 0.176 0.000 1.304 212 Q HN 0.417 nan 8.270 nan 0.000 0.438 213 S N 1.666 117.421 115.700 0.091 0.000 3.526 213 S HA 0.227 4.697 4.470 -0.000 0.000 0.222 213 S C 1.241 175.868 174.600 0.046 0.000 1.001 213 S CA 0.587 58.825 58.200 0.063 0.000 0.831 213 S CB -0.573 62.644 63.200 0.027 0.000 0.941 213 S HN 0.867 nan 8.310 nan 0.000 0.585 214 G N 1.372 110.143 108.800 -0.049 0.000 3.097 214 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.198 214 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.198 214 G C -0.460 174.257 174.900 -0.305 0.000 1.199 214 G CA 0.709 45.706 45.100 -0.172 0.000 0.985 214 G HN 0.512 nan 8.290 nan 0.000 0.518 215 Y N -0.202 120.108 120.300 0.016 0.000 2.350 215 Y HA 0.301 4.851 4.550 -0.000 0.000 0.338 215 Y C -0.352 175.559 175.900 0.018 0.000 0.961 215 Y CA -1.566 56.544 58.100 0.017 0.000 1.100 215 Y CB 1.705 40.176 38.460 0.018 0.000 1.179 215 Y HN -0.030 nan 8.280 nan 0.000 0.454 216 D N 2.899 123.401 120.400 0.169 0.000 2.277 216 D HA 0.271 4.911 4.640 -0.000 0.000 0.249 216 D C -0.678 175.683 176.300 0.102 0.000 1.134 216 D CA -0.050 54.013 54.000 0.106 0.000 0.863 216 D CB 1.965 42.807 40.800 0.070 0.000 1.143 216 D HN 0.166 nan 8.370 nan 0.000 0.458 217 V N 2.783 122.744 119.914 0.078 0.000 2.385 217 V HA 0.268 4.388 4.120 -0.000 0.000 0.269 217 V C 0.656 176.778 176.094 0.047 0.000 1.043 217 V CA -0.135 62.199 62.300 0.057 0.000 0.906 217 V CB 1.351 33.201 31.823 0.046 0.000 0.995 217 V HN 0.487 nan 8.190 nan 0.000 0.467 218 T N 5.926 120.507 114.554 0.044 0.000 2.841 218 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 218 T C -1.084 173.637 174.700 0.035 0.000 1.000 218 T CA -0.521 61.603 62.100 0.040 0.000 0.977 218 T CB 1.243 70.136 68.868 0.042 0.000 0.979 218 T HN 0.520 nan 8.240 nan 0.000 0.446 219 L N 6.718 127.963 121.223 0.036 0.000 2.319 219 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 219 L C -0.191 176.707 176.870 0.046 0.000 1.005 219 L CA -0.476 54.386 54.840 0.035 0.000 0.828 219 L CB 0.775 42.853 42.059 0.032 0.000 1.227 219 L HN 0.656 nan 8.230 nan 0.000 0.415 220 R N 3.721 124.248 120.500 0.045 0.000 2.832 220 R HA 1.020 5.360 4.340 -0.000 0.000 0.271 220 R C -0.495 175.842 176.300 0.061 0.000 0.996 220 R CA -0.599 55.533 56.100 0.052 0.000 0.977 220 R CB 1.651 31.977 30.300 0.043 0.000 1.168 220 R HN 0.792 nan 8.270 nan 0.000 0.482 221 G N 0.341 109.182 108.800 0.069 0.000 2.322 221 G HA2 0.323 4.283 3.960 -0.000 0.000 0.295 221 G HA3 0.323 4.283 3.960 -0.000 0.000 0.295 221 G C -2.194 172.752 174.900 0.076 0.000 1.369 221 G CA -0.577 44.572 45.100 0.081 0.000 0.821 221 G HN 0.840 nan 8.290 nan 0.000 0.536 222 D N -1.751 118.689 120.400 0.067 0.000 2.645 222 D HA 0.740 5.380 4.640 -0.000 0.000 0.228 222 D C -0.280 176.015 176.300 -0.009 0.000 1.148 222 D CA -0.525 53.496 54.000 0.035 0.000 0.860 222 D CB 2.459 43.270 40.800 0.019 0.000 1.548 222 D HN 0.523 nan 8.370 nan 0.000 0.460 223 T N -0.491 114.035 114.554 -0.046 0.000 2.804 223 T HA 0.808 5.158 4.350 -0.000 0.000 0.290 223 T C -1.624 173.020 174.700 -0.093 0.000 1.099 223 T CA -0.359 61.648 62.100 -0.156 0.000 1.011 223 T CB 1.172 69.889 68.868 -0.251 0.000 1.291 223 T HN 0.868 nan 8.240 nan 0.000 0.523 224 A N 0.606 123.355 122.820 -0.117 0.000 2.479 224 A HA 0.811 5.131 4.320 -0.000 0.000 0.296 224 A C -0.870 176.697 177.584 -0.028 0.000 1.121 224 A CA -0.626 51.377 52.037 -0.055 0.000 0.743 224 A CB 1.796 20.762 19.000 -0.056 0.000 1.323 224 A HN 0.721 nan 8.150 nan 0.000 0.415 225 T N 1.805 116.366 114.554 0.011 0.000 2.890 225 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 225 T C -0.850 173.896 174.700 0.076 0.000 0.993 225 T CA -0.397 61.726 62.100 0.039 0.000 0.979 225 T CB 0.827 69.719 68.868 0.041 0.000 0.967 225 T HN 0.601 nan 8.240 nan 0.000 0.441 226 N N 4.007 122.729 118.700 0.037 0.000 2.457 226 N HA 0.441 5.181 4.740 -0.000 0.000 0.250 226 N C -0.697 174.826 175.510 0.022 0.000 0.982 226 N CA -0.813 52.242 53.050 0.008 0.000 0.941 226 N CB 0.769 39.224 38.487 -0.052 0.000 1.120 226 N HN 0.694 nan 8.380 nan 0.000 0.505 227 W N 2.388 123.541 121.300 -0.245 0.000 2.967 227 W HA 0.788 5.448 4.660 -0.000 0.000 0.342 227 W C -1.205 175.084 176.519 -0.384 0.000 1.162 227 W CA -1.175 55.930 57.345 -0.400 0.000 1.085 227 W CB 0.530 29.724 29.460 -0.444 0.000 1.460 227 W HN 0.461 nan 8.180 nan 0.000 0.584 228 S N 0.973 116.412 115.700 -0.435 0.000 2.558 228 S HA 0.512 4.982 4.470 -0.000 0.000 0.277 228 S C -1.786 172.622 174.600 -0.321 0.000 1.143 228 S CA -0.842 57.023 58.200 -0.559 0.000 0.865 228 S CB 1.236 64.203 63.200 -0.388 0.000 1.102 228 S HN 0.746 nan 8.310 nan 0.000 0.454 229 K N 0.974 121.246 120.400 -0.213 0.000 2.525 229 K HA 0.683 5.003 4.320 -0.000 0.000 0.254 229 K C -0.563 176.109 176.600 0.119 0.000 0.934 229 K CA -0.699 55.663 56.287 0.124 0.000 0.802 229 K CB 1.487 34.192 32.500 0.342 0.000 1.295 229 K HN 0.647 nan 8.250 nan 0.000 0.433 230 T N -0.266 114.426 114.554 0.230 0.000 2.902 230 T HA 0.383 4.733 4.350 -0.000 0.000 0.280 230 T C -0.265 174.608 174.700 0.288 0.000 0.992 230 T CA -0.950 61.246 62.100 0.160 0.000 1.015 230 T CB 0.473 69.394 68.868 0.088 0.000 1.044 230 T HN 0.702 nan 8.240 nan 0.000 0.520 231 N N 0.272 119.092 118.700 0.200 0.000 2.664 231 N HA 0.237 4.977 4.740 -0.000 0.000 0.257 231 N C 0.469 176.033 175.510 0.090 0.000 1.108 231 N CA -0.497 52.714 53.050 0.268 0.000 0.822 231 N CB 1.209 39.890 38.487 0.324 0.000 1.199 231 N HN 0.572 nan 8.380 nan 0.000 0.529 232 T N 0.480 115.021 114.554 -0.022 0.000 2.751 232 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 232 T C 0.048 174.426 174.700 -0.536 0.000 1.045 232 T CA 1.819 63.733 62.100 -0.310 0.000 1.142 232 T CB -0.163 68.454 68.868 -0.419 0.000 0.851 232 T HN 0.402 nan 8.240 nan 0.000 0.474 233 Y N -1.664 118.682 120.300 0.077 0.000 2.686 233 Y HA 0.611 5.161 4.550 -0.000 0.000 0.330 233 Y C 1.462 177.398 175.900 0.060 0.000 1.082 233 Y CA -1.124 57.005 58.100 0.049 0.000 1.158 233 Y CB 0.669 39.141 38.460 0.019 0.000 1.333 233 Y HN -0.128 nan 8.280 nan 0.000 0.519 234 G N -0.229 108.721 108.800 0.249 0.000 2.494 234 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 234 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 234 G C 1.350 176.310 174.900 0.100 0.000 1.140 234 G CA 0.309 45.495 45.100 0.142 0.000 0.801 234 G HN 0.505 nan 8.290 nan 0.000 0.536 235 L N 2.010 123.265 121.223 0.053 0.000 2.129 235 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 235 L C 2.831 179.715 176.870 0.024 0.000 1.087 235 L CA 2.121 56.923 54.840 -0.063 0.000 0.757 235 L CB -0.603 41.342 42.059 -0.191 0.000 0.896 235 L HN 0.227 nan 8.230 nan 0.000 0.434 236 S N -0.375 115.402 115.700 0.127 0.000 2.380 236 S HA -0.283 4.187 4.470 -0.000 0.000 0.229 236 S C 1.643 176.389 174.600 0.243 0.000 1.043 236 S CA 1.738 60.080 58.200 0.237 0.000 1.038 236 S CB -0.651 62.774 63.200 0.374 0.000 0.872 236 S HN 0.648 nan 8.310 nan 0.000 0.456 237 E N 1.164 121.473 120.200 0.182 0.000 2.331 237 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 237 E C 0.941 177.646 176.600 0.176 0.000 1.008 237 E CA 0.822 57.321 56.400 0.165 0.000 0.843 237 E CB -0.144 29.630 29.700 0.124 0.000 0.761 237 E HN 0.557 nan 8.360 nan 0.000 0.507 238 K N 0.757 121.271 120.400 0.191 0.000 2.564 238 K HA 0.140 4.459 4.320 -0.000 0.000 0.205 238 K C -0.210 176.584 176.600 0.324 0.000 1.053 238 K CA -0.151 56.289 56.287 0.255 0.000 1.072 238 K CB 1.528 34.219 32.500 0.318 0.000 0.822 238 K HN -0.071 nan 8.250 nan 0.000 0.497 239 V N -0.626 119.446 119.914 0.262 0.000 2.483 239 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 239 V C -0.425 175.810 176.094 0.234 0.000 1.035 239 V CA -0.187 62.260 62.300 0.244 0.000 0.896 239 V CB 1.485 33.383 31.823 0.125 0.000 0.986 239 V HN 0.275 nan 8.190 nan 0.000 0.447 240 T N 1.649 116.321 114.554 0.198 0.000 2.865 240 T HA 0.736 5.086 4.350 -0.000 0.000 0.294 240 T C -0.266 174.534 174.700 0.166 0.000 1.119 240 T CA -0.577 61.636 62.100 0.188 0.000 1.007 240 T CB 1.711 70.670 68.868 0.153 0.000 1.225 240 T HN 0.923 nan 8.240 nan 0.000 0.515 241 T N 0.738 115.397 114.554 0.176 0.000 2.855 241 T HA 0.431 4.781 4.350 -0.000 0.000 0.281 241 T C 0.998 175.781 174.700 0.139 0.000 1.007 241 T CA -1.128 61.081 62.100 0.180 0.000 1.009 241 T CB 2.097 71.120 68.868 0.259 0.000 0.983 241 T HN 0.675 nan 8.240 nan 0.000 0.455 242 K N 1.695 122.169 120.400 0.122 0.000 2.026 242 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 242 K C 0.838 177.495 176.600 0.095 0.000 1.048 242 K CA 1.079 57.422 56.287 0.094 0.000 0.929 242 K CB -0.015 32.532 32.500 0.079 0.000 0.713 242 K HN 0.690 nan 8.250 nan 0.000 0.439 243 N N 0.988 119.760 118.700 0.120 0.000 2.277 243 N HA 0.117 4.857 4.740 -0.000 0.000 0.286 243 N C -1.302 174.302 175.510 0.158 0.000 1.140 243 N CA -0.881 52.238 53.050 0.114 0.000 0.799 243 N CB 1.731 40.275 38.487 0.096 0.000 1.596 243 N HN -0.014 nan 8.380 nan 0.000 0.473 244 K N -0.050 120.411 120.400 0.102 0.000 2.393 244 K HA 0.182 4.502 4.320 -0.000 0.000 0.264 244 K C -0.707 176.004 176.600 0.184 0.000 0.979 244 K CA 0.150 56.471 56.287 0.056 0.000 0.893 244 K CB 0.069 32.576 32.500 0.012 0.000 0.967 244 K HN 0.582 nan 8.250 nan 0.000 0.521 245 F N -3.401 116.572 119.950 0.039 0.000 2.744 245 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 245 F C -1.730 174.078 175.800 0.013 0.000 1.144 245 F CA -1.534 56.480 58.000 0.022 0.000 0.938 245 F CB 0.948 39.962 39.000 0.024 0.000 1.292 245 F HN 0.226 nan 8.300 nan 0.000 0.444 246 K N 1.993 122.611 120.400 0.363 0.000 2.205 246 K HA 0.096 4.416 4.320 -0.000 0.000 0.279 246 K C -0.643 176.158 176.600 0.335 0.000 1.027 246 K CA -0.254 56.161 56.287 0.213 0.000 0.932 246 K CB 1.164 33.721 32.500 0.095 0.000 1.032 246 K HN 0.846 nan 8.250 nan 0.000 0.466 247 W N 6.371 127.669 121.300 -0.003 0.000 2.251 247 W HA 0.057 4.717 4.660 -0.000 0.000 0.327 247 W C -1.925 174.473 176.519 -0.202 0.000 1.361 247 W CA -1.319 55.981 57.345 -0.075 0.000 1.234 247 W CB 0.380 29.649 29.460 -0.318 0.000 1.212 247 W HN 0.382 nan 8.180 nan 0.000 0.557 248 P HA -0.016 nan 4.420 nan 0.000 0.266 248 P C -0.397 176.765 177.300 -0.229 0.000 1.193 248 P CA 0.428 63.196 63.100 -0.554 0.000 0.770 248 P CB 0.968 31.919 31.700 -1.249 0.000 0.836 249 L N 1.810 122.955 121.223 -0.130 0.000 2.375 249 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 249 L C 0.253 177.113 176.870 -0.016 0.000 1.107 249 L CA -0.776 54.048 54.840 -0.026 0.000 0.806 249 L CB 1.065 43.102 42.059 -0.037 0.000 1.146 249 L HN 0.141 nan 8.230 nan 0.000 0.447 250 V N 1.176 121.115 119.914 0.041 0.000 2.777 250 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 250 V C 0.421 176.538 176.094 0.038 0.000 1.112 250 V CA 0.150 62.448 62.300 -0.003 0.000 0.917 250 V CB 1.178 32.904 31.823 -0.161 0.000 1.018 250 V HN 1.086 nan 8.190 nan 0.000 0.426 251 G N 4.546 113.360 108.800 0.023 0.000 2.527 251 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.262 251 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.262 251 G C 0.403 175.322 174.900 0.031 0.000 1.153 251 G CA 0.820 45.944 45.100 0.041 0.000 0.954 251 G HN 0.655 nan 8.290 nan 0.000 0.552 252 E N -0.483 119.740 120.200 0.037 0.000 2.280 252 E HA 0.188 4.538 4.350 -0.000 0.000 0.197 252 E C 1.516 178.121 176.600 0.009 0.000 0.913 252 E CA 0.411 56.819 56.400 0.014 0.000 0.995 252 E CB 0.045 29.757 29.700 0.019 0.000 0.991 252 E HN 0.779 nan 8.360 nan 0.000 0.484 253 T N 2.160 116.752 114.554 0.063 0.000 2.897 253 T HA -0.140 4.210 4.350 -0.000 0.000 0.304 253 T C -0.075 174.623 174.700 -0.004 0.000 1.051 253 T CA 0.348 62.510 62.100 0.103 0.000 1.132 253 T CB 0.262 69.227 68.868 0.160 0.000 1.066 253 T HN 0.207 nan 8.240 nan 0.000 0.518 254 E N 3.739 123.853 120.200 -0.143 0.000 2.244 254 E HA 0.707 5.057 4.350 -0.000 0.000 0.266 254 E C -0.907 175.623 176.600 -0.117 0.000 0.914 254 E CA -1.176 55.080 56.400 -0.239 0.000 0.794 254 E CB 1.472 30.852 29.700 -0.533 0.000 1.210 254 E HN 0.615 nan 8.360 nan 0.000 0.414 255 L N 0.955 122.137 121.223 -0.068 0.000 2.376 255 L HA 0.504 4.844 4.340 -0.000 0.000 0.258 255 L C -0.540 176.302 176.870 -0.048 0.000 1.013 255 L CA -1.210 53.616 54.840 -0.024 0.000 0.822 255 L CB 2.429 44.504 42.059 0.025 0.000 1.388 255 L HN 0.605 nan 8.230 nan 0.000 0.413 256 S N 2.307 117.974 115.700 -0.056 0.000 2.399 256 S HA 0.676 5.146 4.470 -0.000 0.000 0.215 256 S C -0.919 173.605 174.600 -0.126 0.000 1.456 256 S CA -0.333 57.830 58.200 -0.063 0.000 1.199 256 S CB -0.233 62.948 63.200 -0.031 0.000 1.063 256 S HN 0.426 nan 8.310 nan 0.000 0.476 257 I N 3.806 124.275 120.570 -0.168 0.000 2.534 257 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 257 I C -0.662 175.329 176.117 -0.209 0.000 1.077 257 I CA -0.636 60.465 61.300 -0.332 0.000 1.051 257 I CB 2.265 39.857 38.000 -0.681 0.000 1.234 257 I HN 0.575 nan 8.210 nan 0.000 0.425 258 E N 7.144 127.225 120.200 -0.198 0.000 2.256 258 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 258 E C -1.539 174.934 176.600 -0.211 0.000 0.877 258 E CA -0.765 55.537 56.400 -0.162 0.000 0.757 258 E CB 2.520 32.171 29.700 -0.082 0.000 1.183 258 E HN 0.482 nan 8.360 nan 0.000 0.418 259 I N 2.723 123.070 120.570 -0.371 0.000 2.365 259 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 259 I C 0.488 176.457 176.117 -0.247 0.000 1.004 259 I CA -0.608 60.469 61.300 -0.372 0.000 1.311 259 I CB 1.511 39.103 38.000 -0.680 0.000 1.401 259 I HN 0.742 nan 8.210 nan 0.000 0.491 260 A N 5.024 127.778 122.820 -0.111 0.000 2.332 260 A HA 0.728 5.048 4.320 -0.000 0.000 0.258 260 A C 0.179 177.763 177.584 -0.000 0.000 1.087 260 A CA -0.270 51.743 52.037 -0.040 0.000 0.802 260 A CB 0.467 19.463 19.000 -0.006 0.000 1.042 260 A HN 0.813 nan 8.150 nan 0.000 0.489 261 A N 0.709 123.548 122.820 0.030 0.000 2.264 261 A HA 0.553 4.873 4.320 -0.000 0.000 0.304 261 A C 0.573 178.199 177.584 0.069 0.000 1.100 261 A CA -0.369 51.708 52.037 0.066 0.000 0.839 261 A CB -0.021 19.020 19.000 0.069 0.000 1.121 261 A HN 1.219 nan 8.150 nan 0.000 0.496 262 N N -0.394 118.357 118.700 0.084 0.000 2.701 262 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 262 N C -0.230 175.328 175.510 0.080 0.000 1.046 262 N CA 1.672 54.770 53.050 0.080 0.000 0.733 262 N CB -1.027 37.498 38.487 0.063 0.000 0.973 262 N HN 0.799 nan 8.380 nan 0.000 0.541 263 Q N -0.254 119.602 119.800 0.093 0.000 2.359 263 Q HA 0.338 4.678 4.340 -0.000 0.000 0.274 263 Q C -0.581 175.496 176.000 0.129 0.000 1.074 263 Q CA -0.475 55.381 55.803 0.088 0.000 0.810 263 Q CB 2.033 30.806 28.738 0.059 0.000 1.342 263 Q HN 0.220 nan 8.270 nan 0.000 0.427 264 S N 2.510 118.288 115.700 0.130 0.000 2.563 264 S HA -0.058 4.412 4.470 -0.000 0.000 0.284 264 S C 0.719 175.453 174.600 0.224 0.000 1.331 264 S CA -0.146 58.162 58.200 0.181 0.000 1.047 264 S CB 0.361 63.649 63.200 0.147 0.000 0.859 264 S HN 0.850 nan 8.310 nan 0.000 0.514 265 W N 3.998 125.347 121.300 0.083 0.000 2.388 265 W HA -0.052 4.608 4.660 -0.000 0.000 0.294 265 W C 1.886 178.466 176.519 0.102 0.000 1.212 265 W CA 1.050 58.449 57.345 0.091 0.000 1.271 265 W CB -0.626 28.898 29.460 0.107 0.000 1.126 265 W HN 0.910 nan 8.180 nan 0.000 0.535 266 A N 0.258 123.216 122.820 0.229 0.000 2.167 266 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 266 A C 1.892 179.482 177.584 0.009 0.000 1.151 266 A CA 1.492 53.593 52.037 0.106 0.000 0.735 266 A CB -0.826 18.267 19.000 0.156 0.000 0.802 266 A HN 0.292 nan 8.150 nan 0.000 0.467 267 S N -0.975 114.732 115.700 0.011 0.000 2.528 267 S HA 0.029 4.499 4.470 -0.000 0.000 0.219 267 S C 0.902 175.457 174.600 -0.076 0.000 0.985 267 S CA 0.152 58.340 58.200 -0.020 0.000 0.914 267 S CB -0.120 63.087 63.200 0.013 0.000 0.776 267 S HN 0.626 nan 8.310 nan 0.000 0.526 268 Q N 1.308 121.036 119.800 -0.121 0.000 2.404 268 Q HA 0.351 4.691 4.340 -0.000 0.000 0.368 268 Q C -0.337 175.498 176.000 -0.274 0.000 0.939 268 Q CA -0.404 55.307 55.803 -0.154 0.000 1.099 268 Q CB 0.123 28.788 28.738 -0.122 0.000 1.284 268 Q HN 0.308 nan 8.270 nan 0.000 0.421 269 N N 0.939 119.450 118.700 -0.315 0.000 2.567 269 N HA 0.038 4.777 4.740 -0.000 0.000 0.195 269 N C 0.458 175.522 175.510 -0.742 0.000 1.242 269 N CA 0.745 53.556 53.050 -0.398 0.000 0.884 269 N CB 0.801 39.142 38.487 -0.243 0.000 1.007 269 N HN 0.539 nan 8.380 nan 0.000 0.450 270 G N -2.005 106.073 108.800 -1.204 0.000 2.302 270 G HA2 0.415 4.375 3.960 -0.000 0.000 0.264 270 G HA3 0.415 4.375 3.960 -0.000 0.000 0.264 270 G C -0.528 173.549 174.900 -1.371 0.000 1.335 270 G CA -0.024 43.908 45.100 -1.946 0.000 0.982 270 G HN 0.534 nan 8.290 nan 0.000 0.473 271 G N -1.860 106.300 108.800 -1.066 0.000 2.343 271 G HA2 0.505 4.465 3.960 -0.000 0.000 0.465 271 G HA3 0.505 4.465 3.960 -0.000 0.000 0.465 271 G C -0.520 174.223 174.900 -0.261 0.000 1.282 271 G CA 0.689 45.492 45.100 -0.496 0.000 0.996 271 G HN 2.081 nan 8.290 nan 0.000 0.521 272 S N -0.070 115.578 115.700 -0.087 0.000 2.733 272 S HA 0.735 5.205 4.470 -0.000 0.000 0.307 272 S C 0.277 174.901 174.600 0.040 0.000 1.127 272 S CA 0.674 58.875 58.200 0.001 0.000 1.097 272 S CB 0.419 63.594 63.200 -0.042 0.000 1.003 272 S HN 1.777 nan 8.310 nan 0.000 0.477 273 T N 1.363 115.973 114.554 0.093 0.000 2.945 273 T HA 0.767 5.117 4.350 -0.000 0.000 0.286 273 T C 0.090 174.808 174.700 0.030 0.000 1.025 273 T CA -0.587 61.551 62.100 0.063 0.000 1.039 273 T CB 1.460 70.376 68.868 0.080 0.000 1.068 273 T HN 0.597 nan 8.240 nan 0.000 0.497 274 T N -0.349 114.215 114.554 0.016 0.000 2.855 274 T HA 0.653 5.003 4.350 -0.000 0.000 0.281 274 T C -0.341 174.364 174.700 0.008 0.000 1.007 274 T CA -0.660 61.442 62.100 0.003 0.000 1.009 274 T CB 1.314 70.181 68.868 -0.003 0.000 0.983 274 T HN 0.719 nan 8.240 nan 0.000 0.455 275 T N 2.594 117.153 114.554 0.008 0.000 2.918 275 T HA 0.605 4.955 4.350 -0.000 0.000 0.286 275 T C 0.266 174.985 174.700 0.031 0.000 1.026 275 T CA -0.694 61.418 62.100 0.021 0.000 1.031 275 T CB 1.630 70.517 68.868 0.032 0.000 1.046 275 T HN 0.749 nan 8.240 nan 0.000 0.479 276 S N 0.964 116.687 115.700 0.038 0.000 2.661 276 S HA 0.643 5.113 4.470 -0.000 0.000 0.265 276 S C -0.770 173.872 174.600 0.070 0.000 1.225 276 S CA -0.702 57.526 58.200 0.047 0.000 0.986 276 S CB 0.260 63.483 63.200 0.040 0.000 1.008 276 S HN 0.357 nan 8.310 nan 0.000 0.565 277 L N 1.750 123.019 121.223 0.076 0.000 2.406 277 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 277 L C -0.057 176.857 176.870 0.072 0.000 0.980 277 L CA 0.029 54.926 54.840 0.095 0.000 0.831 277 L CB 1.882 44.013 42.059 0.120 0.000 1.253 277 L HN 0.739 nan 8.230 nan 0.000 0.406 278 S N 0.982 116.723 115.700 0.068 0.000 2.569 278 S HA 0.455 4.925 4.470 -0.000 0.000 0.215 278 S C -0.252 174.378 174.600 0.051 0.000 1.096 278 S CA -0.769 57.463 58.200 0.053 0.000 1.183 278 S CB 0.209 63.435 63.200 0.044 0.000 1.324 278 S HN 0.538 nan 8.310 nan 0.000 0.421 279 Q N 1.086 120.919 119.800 0.056 0.000 2.259 279 Q HA 0.689 5.029 4.340 -0.000 0.000 0.246 279 Q C -0.671 175.355 176.000 0.043 0.000 0.920 279 Q CA -0.014 55.819 55.803 0.050 0.000 0.895 279 Q CB 1.552 30.322 28.738 0.054 0.000 1.220 279 Q HN 0.429 nan 8.270 nan 0.000 0.439 280 S N 1.650 117.374 115.700 0.040 0.000 2.461 280 S HA 0.358 4.828 4.470 -0.000 0.000 0.216 280 S C -1.186 173.438 174.600 0.039 0.000 1.201 280 S CA -0.509 57.715 58.200 0.040 0.000 1.171 280 S CB 0.462 63.686 63.200 0.039 0.000 1.169 280 S HN 0.396 nan 8.310 nan 0.000 0.456 281 V N 3.789 123.727 119.914 0.039 0.000 2.953 281 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 281 V C 0.709 176.831 176.094 0.047 0.000 1.073 281 V CA -0.546 61.777 62.300 0.038 0.000 1.064 281 V CB 1.511 33.354 31.823 0.034 0.000 1.047 281 V HN 0.661 nan 8.190 nan 0.000 0.478 282 R N 3.643 124.170 120.500 0.045 0.000 2.547 282 R HA 0.351 4.691 4.340 -0.000 0.000 0.280 282 R C -2.622 173.709 176.300 0.052 0.000 1.630 282 R CA -1.235 54.897 56.100 0.055 0.000 1.470 282 R CB 1.208 31.533 30.300 0.042 0.000 1.178 282 R HN 0.634 nan 8.270 nan 0.000 0.591 283 P HA 0.233 nan 4.420 nan 0.000 0.279 283 P C -0.844 176.494 177.300 0.062 0.000 1.252 283 P CA -0.281 62.851 63.100 0.054 0.000 0.811 283 P CB 1.708 33.439 31.700 0.052 0.000 1.035 284 T N 0.744 115.330 114.554 0.054 0.000 2.771 284 T HA 0.365 4.715 4.350 -0.000 0.000 0.281 284 T C -0.284 174.450 174.700 0.056 0.000 0.982 284 T CA -0.341 61.792 62.100 0.055 0.000 0.978 284 T CB 0.677 69.570 68.868 0.042 0.000 0.930 284 T HN 0.127 nan 8.240 nan 0.000 0.447 285 V N 7.228 127.179 119.914 0.062 0.000 2.376 285 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 285 V C -2.092 174.031 176.094 0.048 0.000 1.015 285 V CA -2.213 60.121 62.300 0.057 0.000 0.834 285 V CB 1.453 33.312 31.823 0.062 0.000 1.001 285 V HN 0.714 nan 8.190 nan 0.000 0.428 286 P HA 0.111 nan 4.420 nan 0.000 0.266 286 P C 0.056 177.372 177.300 0.026 0.000 1.195 286 P CA 0.164 63.283 63.100 0.031 0.000 0.768 286 P CB 0.820 32.537 31.700 0.027 0.000 0.838 287 A N 4.915 127.749 122.820 0.023 0.000 2.613 287 A HA -0.078 4.242 4.320 -0.000 0.000 0.230 287 A C 0.892 178.480 177.584 0.007 0.000 1.051 287 A CA 0.163 52.209 52.037 0.016 0.000 0.754 287 A CB -0.577 18.432 19.000 0.015 0.000 0.979 287 A HN 0.724 nan 8.150 nan 0.000 0.510 288 R N 0.033 120.533 120.500 -0.000 0.000 3.127 288 R HA -0.135 4.205 4.340 -0.000 0.000 0.247 288 R C -0.431 175.861 176.300 -0.015 0.000 0.896 288 R CA 1.008 57.101 56.100 -0.012 0.000 0.624 288 R CB -2.868 27.424 30.300 -0.013 0.000 1.154 288 R HN 0.767 nan 8.270 nan 0.000 0.474 289 S N -0.195 115.498 115.700 -0.011 0.000 2.611 289 S HA 0.643 5.113 4.470 -0.000 0.000 0.268 289 S C -1.173 173.432 174.600 0.008 0.000 1.156 289 S CA -1.005 57.192 58.200 -0.005 0.000 0.817 289 S CB 2.530 65.741 63.200 0.019 0.000 1.122 289 S HN 0.486 nan 8.310 nan 0.000 0.466 290 K N 0.487 120.906 120.400 0.033 0.000 2.523 290 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 290 K C -1.245 175.509 176.600 0.256 0.000 0.932 290 K CA -0.894 55.460 56.287 0.112 0.000 0.812 290 K CB 1.277 33.795 32.500 0.031 0.000 1.326 290 K HN 0.670 nan 8.250 nan 0.000 0.433 291 I N -1.034 119.704 120.570 0.280 0.000 2.412 291 I HA 0.539 4.709 4.170 -0.000 0.000 0.296 291 I C -2.559 173.695 176.117 0.228 0.000 0.987 291 I CA -2.725 58.721 61.300 0.244 0.000 1.180 291 I CB 1.793 39.863 38.000 0.117 0.000 1.340 291 I HN 0.463 nan 8.210 nan 0.000 0.455 292 P HA 0.149 nan 4.420 nan 0.000 0.280 292 P C -0.669 176.470 177.300 -0.269 0.000 1.244 292 P CA -0.146 62.654 63.100 -0.500 0.000 0.784 292 P CB 1.854 33.164 31.700 -0.649 0.000 0.913 293 V N 1.373 121.111 119.914 -0.292 0.000 2.588 293 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 293 V C -0.702 175.286 176.094 -0.177 0.000 1.042 293 V CA -0.877 61.327 62.300 -0.161 0.000 0.877 293 V CB 1.847 33.619 31.823 -0.084 0.000 0.996 293 V HN 0.489 nan 8.190 nan 0.000 0.425 294 K N 4.944 125.267 120.400 -0.128 0.000 2.259 294 K HA 0.800 5.120 4.320 -0.000 0.000 0.249 294 K C -1.469 175.082 176.600 -0.082 0.000 0.942 294 K CA -0.985 55.231 56.287 -0.119 0.000 0.816 294 K CB 2.054 34.487 32.500 -0.111 0.000 1.155 294 K HN 0.879 nan 8.250 nan 0.000 0.428 295 I N 3.140 123.650 120.570 -0.099 0.000 2.529 295 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 295 I C -0.924 175.104 176.117 -0.149 0.000 1.088 295 I CA -0.606 60.642 61.300 -0.088 0.000 1.062 295 I CB 2.106 40.055 38.000 -0.086 0.000 1.218 295 I HN 0.588 nan 8.210 nan 0.000 0.442 296 E N 6.532 126.646 120.200 -0.144 0.000 2.227 296 E HA 0.541 4.891 4.350 -0.000 0.000 0.282 296 E C -1.022 175.253 176.600 -0.541 0.000 1.015 296 E CA -0.593 55.606 56.400 -0.334 0.000 0.823 296 E CB 2.025 31.560 29.700 -0.275 0.000 1.081 296 E HN 0.415 nan 8.360 nan 0.000 0.396 297 L N 3.989 124.804 121.223 -0.681 0.000 2.295 297 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 297 L C -0.829 175.591 176.870 -0.750 0.000 1.035 297 L CA -0.759 53.700 54.840 -0.636 0.000 0.806 297 L CB 0.351 41.908 42.059 -0.837 0.000 1.214 297 L HN 0.518 nan 8.230 nan 0.000 0.426 298 Y N 1.925 122.078 120.300 -0.246 0.000 2.587 298 Y HA 0.572 5.122 4.550 -0.000 0.000 0.337 298 Y C -0.030 175.652 175.900 -0.364 0.000 1.065 298 Y CA -1.036 56.801 58.100 -0.438 0.000 1.126 298 Y CB 1.781 39.660 38.460 -0.968 0.000 1.279 298 Y HN 0.346 nan 8.280 nan 0.000 0.489 299 K N 1.523 121.899 120.400 -0.040 0.000 2.656 299 K HA 0.820 5.140 4.320 -0.000 0.000 0.253 299 K C -2.142 174.495 176.600 0.061 0.000 1.002 299 K CA -0.260 56.027 56.287 -0.001 0.000 0.880 299 K CB 1.124 33.643 32.500 0.032 0.000 1.232 299 K HN 0.832 nan 8.250 nan 0.000 0.456 300 A N 2.927 125.815 122.820 0.114 0.000 2.485 300 A HA 0.845 5.165 4.320 -0.000 0.000 0.292 300 A C -1.737 175.923 177.584 0.126 0.000 1.147 300 A CA -0.540 51.584 52.037 0.144 0.000 0.750 300 A CB 1.445 20.578 19.000 0.221 0.000 1.331 300 A HN 0.873 nan 8.150 nan 0.000 0.419 301 D N -0.772 119.693 120.400 0.107 0.000 2.717 301 D HA 0.581 5.221 4.640 -0.000 0.000 0.223 301 D C -1.272 175.082 176.300 0.092 0.000 1.240 301 D CA -0.146 53.901 54.000 0.079 0.000 0.801 301 D CB 0.684 41.507 40.800 0.038 0.000 1.556 301 D HN 0.491 nan 8.370 nan 0.000 0.462 302 I N -0.093 120.529 120.570 0.087 0.000 2.828 302 I HA 0.598 4.768 4.170 -0.000 0.000 0.302 302 I C -0.929 175.220 176.117 0.055 0.000 1.101 302 I CA -0.729 60.651 61.300 0.134 0.000 1.031 302 I CB 2.219 40.377 38.000 0.264 0.000 1.231 302 I HN 0.421 nan 8.210 nan 0.000 0.427 303 S N 4.122 119.889 115.700 0.113 0.000 2.572 303 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 303 S C -1.704 173.035 174.600 0.231 0.000 1.150 303 S CA -0.581 57.653 58.200 0.057 0.000 0.944 303 S CB 1.781 65.011 63.200 0.051 0.000 1.071 303 S HN 0.529 nan 8.310 nan 0.000 0.479 304 Y N -0.421 120.058 120.300 0.298 0.000 2.583 304 Y HA 0.650 5.200 4.550 -0.000 0.000 0.330 304 Y C -3.799 172.327 175.900 0.377 0.000 1.185 304 Y CA -2.538 55.736 58.100 0.290 0.000 1.107 304 Y CB 0.054 38.666 38.460 0.253 0.000 1.344 304 Y HN 0.337 nan 8.280 nan 0.000 0.463 305 P HA 0.278 nan 4.420 nan 0.000 0.286 305 P C -1.244 176.396 177.300 0.567 0.000 1.269 305 P CA 0.129 63.479 63.100 0.417 0.000 0.787 305 P CB 0.331 32.156 31.700 0.207 0.000 0.920 306 Y N 0.166 120.809 120.300 0.573 0.000 2.631 306 Y HA 0.810 5.360 4.550 -0.000 0.000 0.328 306 Y C -0.405 175.661 175.900 0.275 0.000 1.118 306 Y CA -1.469 56.927 58.100 0.494 0.000 1.206 306 Y CB 1.503 40.514 38.460 0.920 0.000 1.337 306 Y HN 0.359 nan 8.280 nan 0.000 0.515 307 E N 1.089 121.499 120.200 0.351 0.000 2.506 307 E HA 0.367 4.716 4.350 -0.000 0.000 0.308 307 E C -2.400 174.237 176.600 0.062 0.000 0.931 307 E CA -0.413 56.120 56.400 0.222 0.000 0.800 307 E CB 1.092 30.784 29.700 -0.013 0.000 1.292 307 E HN 0.580 nan 8.360 nan 0.000 0.401 308 F N 1.807 121.844 119.950 0.146 0.000 2.594 308 F HA 0.594 5.121 4.527 -0.000 0.000 0.335 308 F C 0.270 176.042 175.800 -0.046 0.000 1.058 308 F CA -0.818 57.183 58.000 0.001 0.000 0.981 308 F CB 1.387 40.333 39.000 -0.091 0.000 1.289 308 F HN 0.113 nan 8.300 nan 0.000 0.490 309 K N 1.067 121.552 120.400 0.141 0.000 2.259 309 K HA 0.795 5.114 4.320 -0.000 0.000 0.252 309 K C -1.147 175.482 176.600 0.048 0.000 0.936 309 K CA -0.750 55.574 56.287 0.061 0.000 0.810 309 K CB 2.037 34.553 32.500 0.026 0.000 1.143 309 K HN 0.666 nan 8.250 nan 0.000 0.427 310 A N 2.697 125.541 122.820 0.041 0.000 2.318 310 A HA 0.371 4.691 4.320 -0.000 0.000 0.317 310 A C -0.696 176.951 177.584 0.105 0.000 1.159 310 A CA -0.754 51.320 52.037 0.062 0.000 0.799 310 A CB 0.533 19.569 19.000 0.061 0.000 1.194 310 A HN 0.606 nan 8.150 nan 0.000 0.479 311 D N 1.923 122.386 120.400 0.104 0.000 2.351 311 D HA 0.312 4.952 4.640 -0.000 0.000 0.251 311 D C -0.231 176.169 176.300 0.167 0.000 1.137 311 D CA 0.305 54.369 54.000 0.107 0.000 0.879 311 D CB 1.663 42.501 40.800 0.064 0.000 1.181 311 D HN 0.194 nan 8.370 nan 0.000 0.448 312 V N 2.452 122.489 119.914 0.204 0.000 2.383 312 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 312 V C 0.547 176.756 176.094 0.191 0.000 1.036 312 V CA -0.475 62.008 62.300 0.305 0.000 0.889 312 V CB 1.030 33.109 31.823 0.426 0.000 0.985 312 V HN 0.605 nan 8.190 nan 0.000 0.459 313 S N 4.665 120.425 115.700 0.101 0.000 2.600 313 S HA 0.989 5.459 4.470 -0.000 0.000 0.300 313 S C -0.999 173.550 174.600 -0.084 0.000 1.087 313 S CA -0.726 57.405 58.200 -0.115 0.000 0.965 313 S CB 2.296 65.429 63.200 -0.111 0.000 1.089 313 S HN 0.957 nan 8.310 nan 0.000 0.496 314 Y N -2.121 118.112 120.300 -0.112 0.000 2.741 314 Y HA 0.684 5.234 4.550 -0.000 0.000 0.339 314 Y C -2.007 173.784 175.900 -0.181 0.000 1.226 314 Y CA -1.308 56.609 58.100 -0.304 0.000 1.072 314 Y CB -0.089 37.949 38.460 -0.703 0.000 1.331 314 Y HN 0.482 nan 8.280 nan 0.000 0.453 315 D N 1.226 121.645 120.400 0.032 0.000 2.177 315 D HA 0.508 5.148 4.640 -0.000 0.000 0.247 315 D C -1.453 174.963 176.300 0.194 0.000 1.063 315 D CA -0.117 53.923 54.000 0.068 0.000 0.867 315 D CB 1.959 42.764 40.800 0.007 0.000 1.168 315 D HN 0.586 nan 8.370 nan 0.000 0.445 316 L N 2.056 123.413 121.223 0.223 0.000 2.319 316 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 316 L C -0.721 176.272 176.870 0.204 0.000 1.005 316 L CA -0.162 54.833 54.840 0.257 0.000 0.828 316 L CB 1.630 43.878 42.059 0.316 0.000 1.227 316 L HN 0.269 nan 8.230 nan 0.000 0.415 317 T N 6.104 120.742 114.554 0.141 0.000 2.786 317 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 317 T C -0.403 174.341 174.700 0.074 0.000 0.992 317 T CA -0.360 61.802 62.100 0.105 0.000 0.954 317 T CB 0.734 69.645 68.868 0.070 0.000 0.934 317 T HN 0.333 nan 8.240 nan 0.000 0.440 318 L N 3.492 124.751 121.223 0.060 0.000 2.295 318 L HA 0.747 5.087 4.340 -0.000 0.000 0.285 318 L C 0.205 177.084 176.870 0.015 0.000 1.035 318 L CA -0.778 53.962 54.840 -0.167 0.000 0.806 318 L CB 1.323 43.053 42.059 -0.547 0.000 1.214 318 L HN 0.696 nan 8.230 nan 0.000 0.426 319 S N 1.204 116.938 115.700 0.056 0.000 2.572 319 S HA 0.958 5.428 4.470 -0.000 0.000 0.274 319 S C -0.397 174.415 174.600 0.355 0.000 1.150 319 S CA -0.266 58.129 58.200 0.324 0.000 0.944 319 S CB 2.336 65.655 63.200 0.197 0.000 1.071 319 S HN 1.004 nan 8.310 nan 0.000 0.479 320 G N 1.482 110.584 108.800 0.503 0.000 2.393 320 G HA2 0.531 4.491 3.960 -0.000 0.000 0.264 320 G HA3 0.531 4.491 3.960 -0.000 0.000 0.264 320 G C -1.603 173.504 174.900 0.344 0.000 1.221 320 G CA -0.369 44.958 45.100 0.379 0.000 0.912 320 G HN 1.365 nan 8.290 nan 0.000 0.483 321 F N -0.450 119.639 119.950 0.232 0.000 2.507 321 F HA 0.895 5.422 4.527 -0.000 0.000 0.327 321 F C -0.914 174.887 175.800 0.003 0.000 1.068 321 F CA -1.745 56.332 58.000 0.129 0.000 0.965 321 F CB 1.282 40.382 39.000 0.168 0.000 1.192 321 F HN 0.290 nan 8.300 nan 0.000 0.476 322 L N 4.051 125.358 121.223 0.140 0.000 2.305 322 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 322 L C 0.687 177.616 176.870 0.098 0.000 1.085 322 L CA -0.293 54.499 54.840 -0.079 0.000 0.813 322 L CB 0.697 42.627 42.059 -0.215 0.000 1.157 322 L HN 0.699 nan 8.230 nan 0.000 0.436 323 R N 1.168 121.653 120.500 -0.025 0.000 2.919 323 R HA -0.085 4.255 4.340 -0.000 0.000 0.271 323 R C -0.718 175.640 176.300 0.097 0.000 0.995 323 R CA 0.261 56.403 56.100 0.071 0.000 1.158 323 R CB 0.318 30.607 30.300 -0.020 0.000 1.071 323 R HN 0.599 nan 8.270 nan 0.000 0.476 324 W N -0.346 120.944 121.300 -0.017 0.000 2.438 324 W HA 0.324 4.984 4.660 -0.000 0.000 0.324 324 W C 0.412 176.914 176.519 -0.027 0.000 1.119 324 W CA 0.303 57.622 57.345 -0.044 0.000 1.221 324 W CB 1.367 30.785 29.460 -0.070 0.000 1.253 324 W HN 0.790 nan 8.180 nan 0.000 0.555 325 G N 3.186 111.778 108.800 -0.346 0.000 2.385 325 G HA2 0.126 4.086 3.960 -0.000 0.000 0.284 325 G HA3 0.126 4.086 3.960 -0.000 0.000 0.284 325 G C 0.212 175.161 174.900 0.081 0.000 0.899 325 G CA 0.713 45.729 45.100 -0.140 0.000 1.204 325 G HN 1.619 nan 8.290 nan 0.000 0.486 326 G N -0.503 108.311 108.800 0.025 0.000 3.705 326 G HA2 0.360 4.320 3.960 -0.000 0.000 0.237 326 G HA3 0.360 4.320 3.960 -0.000 0.000 0.237 326 G C -0.807 174.130 174.900 0.062 0.000 3.926 326 G CA 0.058 45.275 45.100 0.195 0.000 0.492 326 G HN 0.764 nan 8.290 nan 0.000 0.257 327 N N -0.153 118.376 118.700 -0.285 0.000 2.416 327 N HA 0.664 5.404 4.740 -0.000 0.000 0.276 327 N C 0.551 175.409 175.510 -1.086 0.000 1.261 327 N CA -0.153 52.634 53.050 -0.438 0.000 0.790 327 N CB 2.068 40.337 38.487 -0.362 0.000 1.554 327 N HN 0.310 nan 8.380 nan 0.000 0.481 328 A N 1.514 124.047 122.820 -0.478 0.000 2.469 328 A HA 0.129 4.449 4.320 -0.000 0.000 0.245 328 A C 0.161 177.598 177.584 -0.246 0.000 1.221 328 A CA -0.648 51.197 52.037 -0.320 0.000 0.946 328 A CB -0.081 19.123 19.000 0.339 0.000 1.049 328 A HN 0.710 nan 8.150 nan 0.000 0.529 329 W N 0.600 121.521 121.300 -0.632 0.000 2.123 329 W HA 0.105 4.765 4.660 -0.000 0.000 0.351 329 W C 1.193 177.206 176.519 -0.844 0.000 1.292 329 W CA 0.468 57.310 57.345 -0.840 0.000 1.263 329 W CB 0.317 29.075 29.460 -1.170 0.000 1.165 329 W HN 0.560 nan 8.180 nan 0.000 0.590 330 Y N 0.714 120.226 120.300 -1.313 0.000 2.439 330 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 330 Y C 2.230 177.772 175.900 -0.597 0.000 1.130 330 Y CA 1.957 59.520 58.100 -0.893 0.000 1.254 330 Y CB -1.342 36.658 38.460 -0.767 0.000 1.000 330 Y HN 0.244 nan 8.280 nan 0.000 0.554 331 T N -3.790 110.152 114.554 -1.020 0.000 3.014 331 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 331 T C 0.330 174.847 174.700 -0.304 0.000 1.078 331 T CA 0.799 62.515 62.100 -0.640 0.000 1.135 331 T CB -0.691 67.888 68.868 -0.482 0.000 0.895 331 T HN 0.618 nan 8.240 nan 0.000 0.480 332 H N 1.944 120.795 119.070 -0.366 0.000 2.827 332 H HA -0.063 4.493 4.556 -0.000 0.000 0.330 332 H C -2.361 172.752 175.328 -0.359 0.000 1.236 332 H CA 0.450 56.255 56.048 -0.405 0.000 1.165 332 H CB -1.962 27.541 29.762 -0.433 0.000 1.532 332 H HN 0.513 nan 8.280 nan 0.000 0.434 333 P HA 0.052 nan 4.420 nan 0.000 0.269 333 P C 0.504 177.636 177.300 -0.280 0.000 1.215 333 P CA 0.182 63.154 63.100 -0.213 0.000 0.780 333 P CB 0.782 32.389 31.700 -0.155 0.000 0.898 334 D N -0.894 119.322 120.400 -0.307 0.000 2.513 334 D HA -0.036 4.604 4.640 -0.000 0.000 0.222 334 D C 0.480 176.633 176.300 -0.245 0.000 1.210 334 D CA -0.211 53.478 54.000 -0.517 0.000 0.825 334 D CB -0.777 39.504 40.800 -0.865 0.000 1.037 334 D HN 0.217 nan 8.370 nan 0.000 0.506 335 N N 1.734 120.377 118.700 -0.095 0.000 2.327 335 N HA 0.003 4.743 4.740 -0.000 0.000 0.231 335 N C -0.155 175.370 175.510 0.025 0.000 1.130 335 N CA -0.393 52.659 53.050 0.003 0.000 0.845 335 N CB -0.172 38.317 38.487 0.003 0.000 1.073 335 N HN 0.055 nan 8.380 nan 0.000 0.496 336 R N -0.174 120.349 120.500 0.037 0.000 3.301 336 R HA -0.124 4.216 4.340 -0.000 0.000 0.249 336 R C -2.034 174.345 176.300 0.132 0.000 0.964 336 R CA 0.304 56.460 56.100 0.094 0.000 0.653 336 R CB -1.636 28.600 30.300 -0.106 0.000 1.043 336 R HN 0.490 nan 8.270 nan 0.000 0.454 337 P HA -0.034 nan 4.420 nan 0.000 0.269 337 P C -0.529 176.918 177.300 0.245 0.000 1.209 337 P CA 0.034 63.239 63.100 0.174 0.000 0.776 337 P CB 0.529 32.396 31.700 0.278 0.000 0.876 338 N N 2.194 120.989 118.700 0.158 0.000 2.602 338 N HA 0.080 4.820 4.740 -0.000 0.000 0.238 338 N C -0.080 175.490 175.510 0.101 0.000 1.084 338 N CA -0.023 53.144 53.050 0.194 0.000 0.952 338 N CB -0.086 38.485 38.487 0.141 0.000 1.244 338 N HN 0.510 nan 8.380 nan 0.000 0.512 339 W N 1.239 122.521 121.300 -0.029 0.000 2.215 339 W HA 0.185 4.845 4.660 -0.000 0.000 0.342 339 W C 0.049 176.628 176.519 0.100 0.000 1.237 339 W CA -0.067 57.226 57.345 -0.086 0.000 1.283 339 W CB 0.901 30.203 29.460 -0.264 0.000 1.131 339 W HN 0.313 nan 8.180 nan 0.000 0.606 340 N N 2.176 120.955 118.700 0.133 0.000 2.621 340 N HA 0.121 4.861 4.740 -0.000 0.000 0.271 340 N C -1.624 174.055 175.510 0.282 0.000 1.181 340 N CA -0.303 52.874 53.050 0.211 0.000 0.805 340 N CB 0.377 38.874 38.487 0.017 0.000 1.351 340 N HN 0.366 nan 8.380 nan 0.000 0.539 341 H N 0.350 119.660 119.070 0.401 0.000 2.621 341 H HA 0.698 5.254 4.556 -0.000 0.000 0.360 341 H C -0.946 174.456 175.328 0.124 0.000 1.163 341 H CA -0.415 55.829 56.048 0.325 0.000 1.194 341 H CB 1.649 31.788 29.762 0.629 0.000 1.649 341 H HN 0.227 nan 8.280 nan 0.000 0.532 342 T N 4.410 118.674 114.554 -0.483 0.000 2.881 342 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 342 T C -1.450 173.121 174.700 -0.216 0.000 0.990 342 T CA -0.551 61.429 62.100 -0.200 0.000 0.976 342 T CB -0.014 68.783 68.868 -0.118 0.000 0.970 342 T HN 0.296 nan 8.240 nan 0.000 0.438 343 F N 2.858 122.924 119.950 0.192 0.000 2.440 343 F HA 0.685 5.212 4.527 -0.000 0.000 0.328 343 F C 0.240 176.065 175.800 0.041 0.000 1.070 343 F CA -0.933 57.171 58.000 0.173 0.000 1.011 343 F CB 1.768 40.884 39.000 0.192 0.000 1.226 343 F HN 0.283 nan 8.300 nan 0.000 0.491 344 V N 4.278 124.307 119.914 0.192 0.000 2.347 344 V HA 0.278 4.398 4.120 -0.000 0.000 0.280 344 V C -0.160 175.907 176.094 -0.045 0.000 1.021 344 V CA -0.638 61.676 62.300 0.023 0.000 0.847 344 V CB 1.200 32.996 31.823 -0.044 0.000 0.990 344 V HN 0.386 nan 8.190 nan 0.000 0.444 345 I N 5.540 126.002 120.570 -0.179 0.000 2.276 345 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 345 I C 0.850 176.761 176.117 -0.344 0.000 1.109 345 I CA 0.563 61.674 61.300 -0.315 0.000 1.229 345 I CB -0.281 37.367 38.000 -0.585 0.000 1.452 345 I HN 0.853 nan 8.210 nan 0.000 0.497 346 G N 7.588 116.277 108.800 -0.185 0.000 2.455 346 G HA2 0.244 4.204 3.960 -0.000 0.000 0.223 346 G HA3 0.244 4.204 3.960 -0.000 0.000 0.223 346 G C -3.081 171.783 174.900 -0.059 0.000 1.226 346 G CA -0.609 44.413 45.100 -0.131 0.000 0.948 346 G HN 0.271 nan 8.290 nan 0.000 0.478 347 P HA 0.343 nan 4.420 nan 0.000 0.266 347 P C -0.556 176.772 177.300 0.046 0.000 1.195 347 P CA -0.138 62.975 63.100 0.023 0.000 0.768 347 P CB 0.184 31.898 31.700 0.023 0.000 0.838 348 Y N 2.587 122.867 120.300 -0.034 0.000 2.805 348 Y HA -0.112 4.438 4.550 -0.000 0.000 0.337 348 Y C 1.527 177.401 175.900 -0.043 0.000 1.252 348 Y CA 1.026 59.103 58.100 -0.038 0.000 1.515 348 Y CB 0.616 39.055 38.460 -0.035 0.000 1.305 348 Y HN 0.433 nan 8.280 nan 0.000 0.600 349 K N 1.820 121.795 120.400 -0.707 0.000 2.485 349 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 349 K C -1.144 175.001 176.600 -0.758 0.000 1.344 349 K CA 0.732 56.722 56.287 -0.495 0.000 0.948 349 K CB 0.522 32.851 32.500 -0.285 0.000 1.454 349 K HN 0.853 nan 8.250 nan 0.000 0.502 350 D N -1.690 118.063 120.400 -1.078 0.000 2.694 350 D HA 0.137 4.777 4.640 -0.000 0.000 0.260 350 D C -0.225 175.632 176.300 -0.739 0.000 1.250 350 D CA -0.800 52.736 54.000 -0.774 0.000 0.763 350 D CB 1.148 41.751 40.800 -0.328 0.000 1.311 350 D HN -0.130 nan 8.370 nan 0.000 0.420 351 K N 0.122 120.208 120.400 -0.522 0.000 2.044 351 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 351 K C 2.059 178.171 176.600 -0.813 0.000 1.049 351 K CA 1.776 57.655 56.287 -0.680 0.000 0.927 351 K CB -0.461 31.599 32.500 -0.734 0.000 0.713 351 K HN 0.486 nan 8.250 nan 0.000 0.443 352 A N 1.576 123.809 122.820 -0.978 0.000 1.948 352 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 352 A C 2.096 179.562 177.584 -0.197 0.000 1.177 352 A CA 2.335 53.773 52.037 -0.999 0.000 0.636 352 A CB -0.572 18.275 19.000 -0.256 0.000 0.815 352 A HN 0.432 nan 8.150 nan 0.000 0.449 353 S N -1.556 114.072 115.700 -0.120 0.000 2.575 353 S HA 0.236 4.706 4.470 -0.000 0.000 0.215 353 S C 0.705 175.440 174.600 0.225 0.000 0.966 353 S CA 0.442 58.702 58.200 0.100 0.000 0.911 353 S CB -0.193 62.981 63.200 -0.042 0.000 0.780 353 S HN 0.353 nan 8.310 nan 0.000 0.514 354 S N 1.149 116.924 115.700 0.126 0.000 2.415 354 S HA 0.468 4.938 4.470 -0.000 0.000 0.313 354 S C 0.940 175.661 174.600 0.203 0.000 1.067 354 S CA -0.781 57.515 58.200 0.159 0.000 1.099 354 S CB -0.331 62.987 63.200 0.196 0.000 0.991 354 S HN 0.433 nan 8.310 nan 0.000 0.491 355 I N 4.403 125.006 120.570 0.055 0.000 2.179 355 I HA -0.174 3.995 4.170 -0.000 0.000 0.242 355 I C 2.770 178.710 176.117 -0.296 0.000 1.088 355 I CA 1.095 62.246 61.300 -0.248 0.000 1.357 355 I CB -0.166 37.481 38.000 -0.588 0.000 1.051 355 I HN 0.618 nan 8.210 nan 0.000 0.409 356 R N -0.380 120.014 120.500 -0.178 0.000 2.081 356 R HA -0.235 4.105 4.340 -0.000 0.000 0.235 356 R C 2.376 178.672 176.300 -0.008 0.000 1.131 356 R CA 1.824 57.844 56.100 -0.132 0.000 0.960 356 R CB -0.423 29.828 30.300 -0.082 0.000 0.856 356 R HN 0.309 nan 8.270 nan 0.000 0.436 357 Y N 1.516 121.815 120.300 -0.002 0.000 2.034 357 Y HA -0.323 4.227 4.550 -0.000 0.000 0.269 357 Y C 2.272 178.193 175.900 0.034 0.000 1.125 357 Y CA 2.022 60.149 58.100 0.044 0.000 1.097 357 Y CB -0.500 38.034 38.460 0.124 0.000 0.978 357 Y HN 0.068 nan 8.280 nan 0.000 0.480 358 Q N -0.589 119.295 119.800 0.140 0.000 2.118 358 Q HA -0.323 4.017 4.340 -0.000 0.000 0.211 358 Q C 2.195 178.159 176.000 -0.060 0.000 0.998 358 Q CA 2.135 58.037 55.803 0.165 0.000 0.872 358 Q CB -0.861 28.227 28.738 0.583 0.000 0.925 358 Q HN 0.776 nan 8.270 nan 0.000 0.414 359 W N 1.663 122.626 121.300 -0.561 0.000 2.363 359 W HA -0.188 4.472 4.660 -0.000 0.000 0.296 359 W C 0.509 176.819 176.519 -0.349 0.000 1.212 359 W CA 1.532 58.516 57.345 -0.601 0.000 1.260 359 W CB -0.048 28.939 29.460 -0.789 0.000 1.131 359 W HN 0.184 nan 8.180 nan 0.000 0.530 360 D N 0.037 120.364 120.400 -0.123 0.000 2.347 360 D HA -0.063 4.577 4.640 -0.000 0.000 0.213 360 D C 1.506 177.657 176.300 -0.247 0.000 0.985 360 D CA 0.954 54.855 54.000 -0.166 0.000 0.879 360 D CB 0.002 40.737 40.800 -0.108 0.000 0.919 360 D HN 0.071 nan 8.370 nan 0.000 0.526 361 K N 0.295 120.506 120.400 -0.317 0.000 2.414 361 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 361 K C 1.426 177.918 176.600 -0.179 0.000 1.026 361 K CA -0.136 55.998 56.287 -0.256 0.000 1.108 361 K CB 0.750 33.016 32.500 -0.390 0.000 0.855 361 K HN 0.200 nan 8.250 nan 0.000 0.517 362 R N -0.153 120.177 120.500 -0.284 0.000 2.371 362 R HA -0.139 4.201 4.340 -0.000 0.000 0.226 362 R C 0.288 176.326 176.300 -0.437 0.000 1.132 362 R CA 1.461 57.348 56.100 -0.354 0.000 1.027 362 R CB -0.226 29.711 30.300 -0.605 0.000 0.848 362 R HN 0.061 nan 8.270 nan 0.000 0.479 363 Y N -0.131 120.112 120.300 -0.095 0.000 2.445 363 Y HA 0.315 4.865 4.550 -0.000 0.000 0.247 363 Y C 0.056 175.929 175.900 -0.046 0.000 1.129 363 Y CA -0.964 57.092 58.100 -0.073 0.000 1.251 363 Y CB 0.752 39.156 38.460 -0.094 0.000 1.176 363 Y HN -0.043 nan 8.280 nan 0.000 0.522 364 I N 1.835 122.455 120.570 0.082 0.000 2.268 364 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 364 I C -1.698 174.445 176.117 0.044 0.000 1.125 364 I CA -2.499 58.837 61.300 0.059 0.000 1.236 364 I CB 0.559 38.586 38.000 0.045 0.000 1.469 364 I HN -0.105 nan 8.210 nan 0.000 0.512 365 P HA -0.276 nan 4.420 nan 0.000 0.226 365 P C 1.713 179.011 177.300 -0.003 0.000 1.154 365 P CA 1.695 64.808 63.100 0.020 0.000 0.901 365 P CB 0.201 31.916 31.700 0.025 0.000 0.788 366 G N -0.918 107.889 108.800 0.011 0.000 2.470 366 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 366 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 366 G C 1.448 176.350 174.900 0.003 0.000 1.121 366 G CA 0.559 45.659 45.100 0.000 0.000 0.766 366 G HN 0.246 nan 8.290 nan 0.000 0.553 367 E N -0.216 120.016 120.200 0.054 0.000 2.250 367 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 367 E C 1.590 178.277 176.600 0.145 0.000 0.986 367 E CA -0.063 56.434 56.400 0.161 0.000 0.849 367 E CB -0.266 29.541 29.700 0.178 0.000 0.797 367 E HN 0.188 nan 8.360 nan 0.000 0.482 368 V N 3.326 123.241 119.914 0.001 0.000 2.070 368 V HA -0.021 4.099 4.120 -0.000 0.000 0.239 368 V C 0.555 176.352 176.094 -0.495 0.000 1.472 368 V CA 0.518 62.770 62.300 -0.080 0.000 1.453 368 V CB -0.588 31.201 31.823 -0.057 0.000 1.503 368 V HN -0.034 nan 8.190 nan 0.000 0.501 369 K N 3.896 123.828 120.400 -0.779 0.000 2.358 369 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 369 K C 0.633 175.964 176.600 -2.114 0.000 1.025 369 K CA 0.241 55.488 56.287 -1.733 0.000 1.104 369 K CB 0.404 31.801 32.500 -1.839 0.000 0.855 369 K HN 0.740 nan 8.250 nan 0.000 0.531 370 W N -0.738 120.017 121.300 -0.910 0.000 4.480 370 W HA 0.173 4.832 4.660 -0.000 0.000 0.244 370 W C -0.229 175.440 176.519 -1.416 0.000 3.451 370 W CA -0.357 56.302 57.345 -1.144 0.000 1.187 370 W CB -0.582 28.647 29.460 -0.385 0.000 2.108 370 W HN -0.171 nan 8.180 nan 0.000 0.356 371 W N 2.459 123.624 121.300 -0.225 0.000 2.417 371 W HA 0.238 4.898 4.660 -0.000 0.000 0.317 371 W C 0.203 176.430 176.519 -0.485 0.000 1.121 371 W CA -0.194 56.875 57.345 -0.460 0.000 1.208 371 W CB 0.539 29.651 29.460 -0.580 0.000 1.253 371 W HN -0.218 nan 8.180 nan 0.000 0.533 372 D N 2.737 123.011 120.400 -0.210 0.000 2.508 372 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 372 D C 0.483 176.762 176.300 -0.035 0.000 1.171 372 D CA -0.203 53.747 54.000 -0.082 0.000 1.006 372 D CB 0.017 40.803 40.800 -0.024 0.000 1.073 372 D HN 0.456 nan 8.370 nan 0.000 0.513 373 W N 2.003 123.385 121.300 0.137 0.000 2.331 373 W HA -0.137 4.523 4.660 -0.000 0.000 0.291 373 W C 2.103 178.573 176.519 -0.082 0.000 1.214 373 W CA 0.081 57.467 57.345 0.069 0.000 1.228 373 W CB -0.218 29.236 29.460 -0.009 0.000 1.135 373 W HN 0.345 nan 8.180 nan 0.000 0.537 374 N N -0.966 117.746 118.700 0.021 0.000 2.309 374 N HA -0.185 4.555 4.740 -0.000 0.000 0.182 374 N C 1.336 176.878 175.510 0.053 0.000 1.018 374 N CA 1.423 54.434 53.050 -0.065 0.000 0.876 374 N CB -0.718 37.708 38.487 -0.102 0.000 0.972 374 N HN 0.308 nan 8.380 nan 0.000 0.434 375 W N 2.199 123.491 121.300 -0.014 0.000 2.379 375 W HA -0.156 4.504 4.660 -0.000 0.000 0.307 375 W C 2.563 179.095 176.519 0.021 0.000 1.200 375 W CA 2.465 59.824 57.345 0.023 0.000 1.297 375 W CB -0.866 28.647 29.460 0.088 0.000 1.140 375 W HN 0.051 nan 8.180 nan 0.000 0.507 376 T N -0.919 113.619 114.554 -0.026 0.000 2.803 376 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 376 T C 1.818 176.382 174.700 -0.227 0.000 1.052 376 T CA 2.007 63.973 62.100 -0.223 0.000 1.136 376 T CB -0.825 68.086 68.868 0.071 0.000 0.864 376 T HN 0.320 nan 8.240 nan 0.000 0.467 377 I N 2.041 122.549 120.570 -0.103 0.000 2.315 377 I HA -0.168 4.001 4.170 -0.000 0.000 0.248 377 I C 3.027 179.055 176.117 -0.148 0.000 1.117 377 I CA 1.681 62.928 61.300 -0.088 0.000 1.404 377 I CB -0.568 37.386 38.000 -0.077 0.000 1.071 377 I HN 0.503 nan 8.210 nan 0.000 0.419 378 Q N 0.436 120.117 119.800 -0.199 0.000 2.245 378 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 378 Q C 1.930 177.776 176.000 -0.256 0.000 0.955 378 Q CA 0.765 56.458 55.803 -0.184 0.000 0.870 378 Q CB -0.178 28.475 28.738 -0.142 0.000 0.945 378 Q HN 0.481 nan 8.270 nan 0.000 0.461 379 Q N 1.094 120.631 119.800 -0.438 0.000 2.062 379 Q HA -0.019 4.320 4.340 -0.000 0.000 0.196 379 Q C 0.833 176.684 176.000 -0.249 0.000 0.967 379 Q CA 1.601 57.142 55.803 -0.437 0.000 0.832 379 Q CB 0.106 28.373 28.738 -0.785 0.000 0.899 379 Q HN 0.645 nan 8.270 nan 0.000 0.442 380 N N -1.129 117.420 118.700 -0.253 0.000 2.227 380 N HA 0.280 5.020 4.740 -0.000 0.000 0.196 380 N C -0.155 175.263 175.510 -0.154 0.000 1.142 380 N CA 0.440 53.372 53.050 -0.196 0.000 0.887 380 N CB 1.492 39.775 38.487 -0.340 0.000 1.022 380 N HN 0.197 nan 8.380 nan 0.000 0.500 381 G N 0.837 109.558 108.800 -0.131 0.000 2.788 381 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 381 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 381 G C 0.098 174.971 174.900 -0.044 0.000 1.147 381 G CA -0.695 44.359 45.100 -0.077 0.000 0.755 381 G HN 0.078 nan 8.290 nan 0.000 0.634 382 L N 1.792 123.016 121.223 0.001 0.000 2.081 382 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 382 L C 2.748 179.657 176.870 0.065 0.000 1.080 382 L CA 3.422 58.303 54.840 0.068 0.000 0.754 382 L CB -0.731 41.370 42.059 0.070 0.000 0.893 382 L HN 0.782 nan 8.230 nan 0.000 0.433 383 S N -1.503 114.202 115.700 0.008 0.000 2.345 383 S HA -0.176 4.294 4.470 -0.000 0.000 0.220 383 S C 1.807 176.371 174.600 -0.061 0.000 1.031 383 S CA 1.689 59.879 58.200 -0.016 0.000 0.996 383 S CB -0.645 62.539 63.200 -0.025 0.000 0.882 383 S HN 0.549 nan 8.310 nan 0.000 0.445 384 T N 2.549 117.045 114.554 -0.096 0.000 2.778 384 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 384 T C 1.773 176.347 174.700 -0.210 0.000 1.050 384 T CA 1.138 63.141 62.100 -0.162 0.000 1.137 384 T CB -0.263 68.474 68.868 -0.218 0.000 0.860 384 T HN 0.171 nan 8.240 nan 0.000 0.468 385 M N 0.890 120.394 119.600 -0.160 0.000 2.123 385 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 385 M C 2.317 178.478 176.300 -0.231 0.000 1.069 385 M CA 1.301 56.523 55.300 -0.130 0.000 1.133 385 M CB -1.240 31.455 32.600 0.158 0.000 1.356 385 M HN 0.322 nan 8.290 nan 0.000 0.415 386 Q N 0.295 119.991 119.800 -0.173 0.000 2.002 386 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 386 Q C 1.899 177.743 176.000 -0.259 0.000 0.988 386 Q CA 1.748 57.378 55.803 -0.288 0.000 0.843 386 Q CB -0.410 28.263 28.738 -0.109 0.000 0.908 386 Q HN 0.641 nan 8.270 nan 0.000 0.420 387 N N 0.723 119.326 118.700 -0.160 0.000 2.061 387 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 387 N C 1.767 177.197 175.510 -0.133 0.000 1.030 387 N CA 1.082 54.054 53.050 -0.131 0.000 0.856 387 N CB -0.342 38.087 38.487 -0.098 0.000 1.023 387 N HN 0.333 nan 8.380 nan 0.000 0.424 388 N N 1.661 120.288 118.700 -0.123 0.000 2.084 388 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 388 N C 1.824 177.259 175.510 -0.126 0.000 1.030 388 N CA 0.883 53.899 53.050 -0.057 0.000 0.849 388 N CB -0.037 38.497 38.487 0.080 0.000 1.012 388 N HN 0.202 nan 8.380 nan 0.000 0.423 389 L N 0.692 121.766 121.223 -0.247 0.000 2.141 389 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 389 L C 2.703 179.386 176.870 -0.312 0.000 1.094 389 L CA 0.866 55.494 54.840 -0.353 0.000 0.763 389 L CB -0.464 41.214 42.059 -0.635 0.000 0.908 389 L HN 0.232 nan 8.230 nan 0.000 0.437 390 A N -0.229 122.426 122.820 -0.275 0.000 2.019 390 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 390 A C 2.375 179.873 177.584 -0.144 0.000 1.164 390 A CA 1.188 53.100 52.037 -0.208 0.000 0.644 390 A CB -0.277 18.620 19.000 -0.171 0.000 0.805 390 A HN 0.240 nan 8.150 nan 0.000 0.449 391 R N -0.798 119.627 120.500 -0.125 0.000 2.062 391 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 391 R C 2.305 178.554 176.300 -0.084 0.000 1.125 391 R CA 1.387 57.438 56.100 -0.082 0.000 0.966 391 R CB -1.560 28.702 30.300 -0.063 0.000 0.861 391 R HN 0.498 nan 8.270 nan 0.000 0.433 392 V N 1.296 121.136 119.914 -0.123 0.000 2.343 392 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 392 V C 1.792 177.819 176.094 -0.111 0.000 1.051 392 V CA 1.617 63.834 62.300 -0.137 0.000 1.036 392 V CB -0.267 31.448 31.823 -0.180 0.000 0.654 392 V HN 0.223 nan 8.190 nan 0.000 0.451 393 L N 0.427 121.556 121.223 -0.157 0.000 2.627 393 L HA 0.195 4.535 4.340 -0.000 0.000 0.233 393 L C 1.517 178.328 176.870 -0.098 0.000 1.144 393 L CA 0.010 54.760 54.840 -0.151 0.000 0.892 393 L CB -0.499 41.433 42.059 -0.212 0.000 1.039 393 L HN 0.277 nan 8.230 nan 0.000 0.442 394 R N 2.016 122.478 120.500 -0.063 0.000 2.570 394 R HA 0.085 4.425 4.340 -0.000 0.000 0.277 394 R C -2.175 174.127 176.300 0.004 0.000 1.039 394 R CA -1.317 54.765 56.100 -0.030 0.000 1.065 394 R CB 0.448 30.742 30.300 -0.009 0.000 0.964 394 R HN -0.125 nan 8.270 nan 0.000 0.428 395 P HA 0.022 nan 4.420 nan 0.000 0.271 395 P C -1.154 176.179 177.300 0.055 0.000 1.233 395 P CA -0.081 63.028 63.100 0.016 0.000 0.764 395 P CB 0.878 32.578 31.700 -0.001 0.000 0.825 396 V N 6.229 126.201 119.914 0.097 0.000 2.394 396 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 396 V C 0.551 176.717 176.094 0.120 0.000 1.031 396 V CA -0.339 62.043 62.300 0.136 0.000 0.881 396 V CB 1.094 33.062 31.823 0.243 0.000 0.982 396 V HN 0.468 nan 8.190 nan 0.000 0.451 397 R N 2.806 123.359 120.500 0.089 0.000 2.628 397 R HA 0.811 5.151 4.340 -0.000 0.000 0.288 397 R C -0.767 175.568 176.300 0.059 0.000 0.980 397 R CA -0.569 55.577 56.100 0.077 0.000 0.891 397 R CB 2.412 32.740 30.300 0.046 0.000 1.188 397 R HN 0.776 nan 8.270 nan 0.000 0.450 398 A N 1.139 123.995 122.820 0.060 0.000 2.325 398 A HA 0.753 5.073 4.320 -0.000 0.000 0.333 398 A C -0.122 177.470 177.584 0.012 0.000 1.155 398 A CA -0.644 51.402 52.037 0.015 0.000 0.814 398 A CB 1.512 20.501 19.000 -0.019 0.000 1.206 398 A HN 0.750 nan 8.150 nan 0.000 0.482 399 G N 0.280 109.082 108.800 0.004 0.000 2.348 399 G HA2 0.539 4.499 3.960 -0.000 0.000 0.312 399 G HA3 0.539 4.499 3.960 -0.000 0.000 0.312 399 G C -0.961 173.970 174.900 0.051 0.000 1.126 399 G CA -0.230 44.887 45.100 0.028 0.000 0.865 399 G HN 0.447 nan 8.290 nan 0.000 0.474 400 I N 1.875 122.496 120.570 0.085 0.000 2.389 400 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 400 I C 0.622 176.887 176.117 0.245 0.000 0.999 400 I CA -0.374 60.997 61.300 0.118 0.000 1.129 400 I CB 1.985 39.954 38.000 -0.052 0.000 1.288 400 I HN 0.620 nan 8.210 nan 0.000 0.444 401 T N 1.750 116.421 114.554 0.195 0.000 2.907 401 T HA 1.018 5.368 4.350 -0.000 0.000 0.290 401 T C -0.143 174.466 174.700 -0.152 0.000 1.066 401 T CA -0.579 61.513 62.100 -0.015 0.000 1.012 401 T CB 2.204 71.061 68.868 -0.018 0.000 1.184 401 T HN 0.863 nan 8.240 nan 0.000 0.522 402 G N 0.008 108.414 108.800 -0.656 0.000 2.348 402 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 402 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 402 G C -2.270 172.486 174.900 -0.240 0.000 1.258 402 G CA -0.695 44.226 45.100 -0.299 0.000 0.868 402 G HN 0.765 nan 8.290 nan 0.000 0.488 403 D N -0.428 120.092 120.400 0.200 0.000 2.457 403 D HA 0.666 5.306 4.640 -0.000 0.000 0.240 403 D C -1.570 175.053 176.300 0.539 0.000 1.041 403 D CA -0.060 54.124 54.000 0.307 0.000 0.861 403 D CB 2.681 43.572 40.800 0.152 0.000 1.394 403 D HN 0.234 nan 8.370 nan 0.000 0.473 404 F N 1.426 121.541 119.950 0.275 0.000 2.540 404 F HA 0.454 4.981 4.527 -0.000 0.000 0.317 404 F C -0.832 174.870 175.800 -0.163 0.000 1.104 404 F CA -0.480 57.550 58.000 0.050 0.000 0.913 404 F CB 1.563 40.548 39.000 -0.026 0.000 1.170 404 F HN 0.210 nan 8.300 nan 0.000 0.450 405 S N 4.596 119.743 115.700 -0.922 0.000 2.543 405 S HA 0.940 5.410 4.470 -0.000 0.000 0.271 405 S C -1.533 172.570 174.600 -0.827 0.000 1.148 405 S CA -0.311 57.490 58.200 -0.665 0.000 0.914 405 S CB 1.330 64.356 63.200 -0.290 0.000 1.096 405 S HN 1.360 nan 8.310 nan 0.000 0.471 406 A N 1.813 124.322 122.820 -0.519 0.000 2.539 406 A HA 0.876 5.196 4.320 -0.000 0.000 0.296 406 A C -1.008 176.521 177.584 -0.092 0.000 1.073 406 A CA -0.638 51.227 52.037 -0.286 0.000 0.700 406 A CB 1.865 20.738 19.000 -0.213 0.000 1.296 406 A HN 0.937 nan 8.150 nan 0.000 0.405 407 E N 0.569 120.744 120.200 -0.041 0.000 2.256 407 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 407 E C -0.853 175.763 176.600 0.026 0.000 0.877 407 E CA -0.328 56.071 56.400 -0.001 0.000 0.757 407 E CB 1.634 31.320 29.700 -0.023 0.000 1.183 407 E HN 0.933 nan 8.360 nan 0.000 0.418 408 S N 3.096 118.837 115.700 0.068 0.000 2.607 408 S HA 0.522 4.992 4.470 -0.000 0.000 0.273 408 S C -0.966 173.696 174.600 0.103 0.000 1.148 408 S CA -0.968 57.288 58.200 0.093 0.000 0.833 408 S CB 1.940 65.234 63.200 0.156 0.000 1.130 408 S HN 0.503 nan 8.310 nan 0.000 0.470 409 Q N 0.467 120.295 119.800 0.047 0.000 2.372 409 Q HA 0.786 5.126 4.340 -0.000 0.000 0.273 409 Q C -1.531 174.510 176.000 0.067 0.000 1.078 409 Q CA -0.784 54.965 55.803 -0.091 0.000 0.806 409 Q CB 2.350 30.837 28.738 -0.419 0.000 1.332 409 Q HN 0.786 nan 8.270 nan 0.000 0.435 410 F N -1.416 118.638 119.950 0.174 0.000 2.741 410 F HA 0.843 5.370 4.527 -0.000 0.000 0.311 410 F C -1.620 174.420 175.800 0.400 0.000 1.149 410 F CA -1.359 56.783 58.000 0.237 0.000 0.930 410 F CB 0.540 39.638 39.000 0.163 0.000 1.312 410 F HN 0.538 nan 8.300 nan 0.000 0.450 411 A N 0.793 123.943 122.820 0.548 0.000 2.282 411 A HA 0.852 5.172 4.320 -0.000 0.000 0.319 411 A C 0.343 178.234 177.584 0.512 0.000 1.121 411 A CA -0.142 52.121 52.037 0.376 0.000 0.836 411 A CB 0.416 19.559 19.000 0.238 0.000 1.146 411 A HN 1.506 nan 8.150 nan 0.000 0.494 412 G N -0.284 108.744 108.800 0.380 0.000 2.582 412 G HA2 0.395 4.355 3.960 -0.000 0.000 0.232 412 G HA3 0.395 4.355 3.960 -0.000 0.000 0.232 412 G C -0.036 174.996 174.900 0.220 0.000 1.458 412 G CA -0.733 44.615 45.100 0.413 0.000 1.062 412 G HN 0.857 nan 8.290 nan 0.000 0.566 413 N N -1.253 117.541 118.700 0.157 0.000 2.482 413 N HA 0.373 5.113 4.740 -0.000 0.000 0.279 413 N C -0.471 175.077 175.510 0.063 0.000 1.182 413 N CA -0.602 52.506 53.050 0.097 0.000 0.969 413 N CB 1.818 40.350 38.487 0.076 0.000 1.201 413 N HN 0.181 nan 8.380 nan 0.000 0.523 414 I N 1.437 122.033 120.570 0.044 0.000 2.396 414 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 414 I C -0.037 176.089 176.117 0.015 0.000 1.056 414 I CA 0.227 61.540 61.300 0.021 0.000 1.365 414 I CB 0.371 38.383 38.000 0.020 0.000 1.407 414 I HN 0.365 nan 8.210 nan 0.000 0.509 415 E N 7.581 127.780 120.200 -0.002 0.000 2.199 415 E HA 0.536 4.886 4.350 -0.000 0.000 0.269 415 E C -0.805 175.782 176.600 -0.023 0.000 0.899 415 E CA -0.780 55.618 56.400 -0.004 0.000 0.772 415 E CB 2.883 32.582 29.700 -0.003 0.000 1.155 415 E HN 0.513 nan 8.360 nan 0.000 0.408 416 I N -1.323 119.241 120.570 -0.011 0.000 2.562 416 I HA 0.766 4.935 4.170 -0.000 0.000 0.301 416 I C 0.221 176.332 176.117 -0.011 0.000 1.003 416 I CA -0.695 60.597 61.300 -0.013 0.000 1.127 416 I CB 1.757 39.763 38.000 0.010 0.000 1.304 416 I HN 0.523 nan 8.210 nan 0.000 0.446 417 G N 2.829 111.619 108.800 -0.017 0.000 2.971 417 G HA2 0.681 4.641 3.960 -0.000 0.000 0.235 417 G HA3 0.681 4.641 3.960 -0.000 0.000 0.235 417 G C -0.644 174.275 174.900 0.031 0.000 1.351 417 G CA -0.759 44.338 45.100 -0.004 0.000 1.039 417 G HN 0.993 nan 8.290 nan 0.000 0.563 418 A N 1.302 124.146 122.820 0.041 0.000 2.524 418 A HA 0.501 4.821 4.320 -0.000 0.000 0.250 418 A C -1.715 175.925 177.584 0.094 0.000 1.078 418 A CA -0.621 51.451 52.037 0.059 0.000 0.761 418 A CB -0.411 18.622 19.000 0.055 0.000 1.012 418 A HN 0.423 nan 8.150 nan 0.000 0.500 419 P HA 0.306 nan 4.420 nan 0.000 0.271 419 P C -0.733 176.624 177.300 0.094 0.000 1.218 419 P CA -0.018 63.140 63.100 0.097 0.000 0.780 419 P CB 1.000 32.740 31.700 0.067 0.000 0.901 420 V N 4.268 124.241 119.914 0.098 0.000 2.789 420 V HA 0.297 4.417 4.120 -0.000 0.000 0.311 420 V C -2.357 173.735 176.094 -0.004 0.000 1.073 420 V CA -2.299 60.033 62.300 0.053 0.000 0.921 420 V CB 1.969 33.836 31.823 0.074 0.000 1.009 420 V HN 0.440 nan 8.190 nan 0.000 0.426 421 P HA 0.006 nan 4.420 nan 0.000 0.258 421 P C -0.174 177.084 177.300 -0.070 0.000 1.172 421 P CA 0.188 63.268 63.100 -0.033 0.000 0.762 421 P CB 0.270 31.955 31.700 -0.026 0.000 0.764 442 R N 4.299 124.740 120.500 -0.098 0.000 2.750 442 R HA 0.915 5.255 4.340 -0.000 0.000 0.281 442 R C -1.703 174.590 176.300 -0.012 0.000 0.972 442 R CA -0.869 55.192 56.100 -0.064 0.000 0.912 442 R CB 1.597 31.865 30.300 -0.053 0.000 1.187 442 R HN 0.565 nan 8.270 nan 0.000 0.464 443 L N 1.873 123.095 121.223 -0.000 0.000 2.343 443 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 443 L C -0.006 176.895 176.870 0.053 0.000 1.056 443 L CA -0.535 54.325 54.840 0.035 0.000 0.804 443 L CB 1.606 43.678 42.059 0.021 0.000 1.203 443 L HN 0.781 nan 8.230 nan 0.000 0.440 444 E N 4.555 124.817 120.200 0.103 0.000 3.626 444 E HA 0.301 4.651 4.350 -0.000 0.000 0.245 444 E C -1.147 175.546 176.600 0.154 0.000 1.236 444 E CA -0.062 56.414 56.400 0.126 0.000 1.072 444 E CB 1.408 31.200 29.700 0.153 0.000 1.309 444 E HN 0.488 nan 8.360 nan 0.000 0.400 445 I N -0.839 119.775 120.570 0.073 0.000 2.500 445 I HA 0.560 4.730 4.170 -0.000 0.000 0.286 445 I C -2.757 173.366 176.117 0.011 0.000 1.063 445 I CA -2.365 58.953 61.300 0.031 0.000 1.062 445 I CB 1.911 39.904 38.000 -0.012 0.000 1.223 445 I HN -0.050 nan 8.210 nan 0.000 0.435 446 P HA 0.388 nan 4.420 nan 0.000 0.276 446 P C -1.259 176.027 177.300 -0.022 0.000 1.230 446 P CA -0.227 62.871 63.100 -0.004 0.000 0.776 446 P CB 1.919 33.619 31.700 0.000 0.000 0.888 447 L N 2.660 123.872 121.223 -0.019 0.000 2.356 447 L HA 0.299 4.639 4.340 -0.000 0.000 0.277 447 L C 0.181 177.038 176.870 -0.021 0.000 0.996 447 L CA -0.536 54.286 54.840 -0.028 0.000 0.822 447 L CB 2.097 44.143 42.059 -0.022 0.000 1.256 447 L HN 0.367 nan 8.230 nan 0.000 0.413 448 D N 2.914 123.297 120.400 -0.027 0.000 2.518 448 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 448 D C 0.990 177.283 176.300 -0.011 0.000 1.138 448 D CA -0.137 53.853 54.000 -0.017 0.000 0.964 448 D CB 1.686 42.474 40.800 -0.020 0.000 1.011 448 D HN 0.646 nan 8.370 nan 0.000 0.517 449 A N 3.590 126.408 122.820 -0.003 0.000 1.985 449 A HA -0.310 4.010 4.320 -0.000 0.000 0.223 449 A C 1.964 179.556 177.584 0.014 0.000 1.189 449 A CA 1.711 53.753 52.037 0.008 0.000 0.658 449 A CB -0.296 18.710 19.000 0.011 0.000 0.820 449 A HN 0.652 nan 8.150 nan 0.000 0.464 450 Q N -1.235 118.569 119.800 0.008 0.000 1.990 450 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 450 Q C 2.263 178.271 176.000 0.012 0.000 0.980 450 Q CA 1.543 57.351 55.803 0.009 0.000 0.832 450 Q CB -0.282 28.459 28.738 0.004 0.000 0.897 450 Q HN 0.893 nan 8.270 nan 0.000 0.427 451 E N 1.073 121.274 120.200 0.003 0.000 2.058 451 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 451 E C 2.061 178.668 176.600 0.011 0.000 0.997 451 E CA 0.976 57.376 56.400 -0.001 0.000 0.801 451 E CB -0.114 29.575 29.700 -0.018 0.000 0.746 451 E HN 0.290 nan 8.360 nan 0.000 0.450 452 L N 0.489 121.715 121.223 0.005 0.000 2.042 452 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 452 L C 2.853 179.808 176.870 0.142 0.000 1.076 452 L CA 1.222 56.081 54.840 0.030 0.000 0.749 452 L CB -0.588 41.468 42.059 -0.005 0.000 0.893 452 L HN 0.193 nan 8.230 nan 0.000 0.432 453 S N 0.102 115.859 115.700 0.095 0.000 2.370 453 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 453 S C 2.028 176.672 174.600 0.073 0.000 1.033 453 S CA 1.449 59.701 58.200 0.086 0.000 1.011 453 S CB -0.480 62.748 63.200 0.048 0.000 0.852 453 S HN 0.563 nan 8.310 nan 0.000 0.457 454 G N 0.755 109.588 108.800 0.056 0.000 2.450 454 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 454 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 454 G C 1.091 176.027 174.900 0.061 0.000 1.130 454 G CA 0.807 45.932 45.100 0.041 0.000 0.760 454 G HN 0.499 nan 8.290 nan 0.000 0.557 455 L N 0.389 121.680 121.223 0.113 0.000 2.591 455 L HA 0.362 4.702 4.340 -0.000 0.000 0.228 455 L C 1.851 178.843 176.870 0.203 0.000 1.133 455 L CA 0.885 55.826 54.840 0.170 0.000 0.880 455 L CB 0.118 42.294 42.059 0.195 0.000 1.033 455 L HN 0.369 nan 8.230 nan 0.000 0.450 456 G N -1.409 107.462 108.800 0.117 0.000 2.141 456 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.195 456 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.195 456 G C -0.146 174.554 174.900 -0.335 0.000 1.012 456 G CA -0.614 44.424 45.100 -0.103 0.000 0.696 456 G HN 0.095 nan 8.290 nan 0.000 0.508 457 F N 1.098 121.039 119.950 -0.015 0.000 2.477 457 F HA 0.555 5.082 4.527 -0.000 0.000 0.335 457 F C 0.150 175.947 175.800 -0.006 0.000 1.130 457 F CA -1.218 56.776 58.000 -0.010 0.000 0.948 457 F CB 1.624 40.610 39.000 -0.022 0.000 1.154 457 F HN -0.043 nan 8.300 nan 0.000 0.439 458 N N 1.777 120.544 118.700 0.113 0.000 2.384 458 N HA 0.235 4.975 4.740 -0.000 0.000 0.301 458 N C -0.550 175.002 175.510 0.070 0.000 1.133 458 N CA -0.848 52.246 53.050 0.073 0.000 0.853 458 N CB 1.352 39.857 38.487 0.031 0.000 1.241 458 N HN 0.586 nan 8.380 nan 0.000 0.502 459 N N -1.332 117.399 118.700 0.051 0.000 2.702 459 N HA -0.177 4.563 4.740 -0.000 0.000 0.255 459 N C -0.799 174.741 175.510 0.051 0.000 0.983 459 N CA 0.259 53.334 53.050 0.042 0.000 0.768 459 N CB -1.258 37.250 38.487 0.034 0.000 0.918 459 N HN 0.227 nan 8.380 nan 0.000 0.540 460 V N 0.051 120.001 119.914 0.060 0.000 2.508 460 V HA 0.495 4.615 4.120 -0.000 0.000 0.281 460 V C 0.770 176.884 176.094 0.033 0.000 1.041 460 V CA 0.112 62.447 62.300 0.058 0.000 1.016 460 V CB 1.105 32.966 31.823 0.062 0.000 0.984 460 V HN 0.547 nan 8.190 nan 0.000 0.478 461 S N 5.432 121.151 115.700 0.030 0.000 2.579 461 S HA 0.799 5.269 4.470 -0.000 0.000 0.272 461 S C -1.340 173.272 174.600 0.019 0.000 1.141 461 S CA -0.920 57.292 58.200 0.021 0.000 0.843 461 S CB 1.710 64.924 63.200 0.022 0.000 1.122 461 S HN 0.420 nan 8.310 nan 0.000 0.468 462 L N 2.268 123.499 121.223 0.014 0.000 2.343 462 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 462 L C -0.599 176.280 176.870 0.016 0.000 0.996 462 L CA -0.388 54.461 54.840 0.014 0.000 0.831 462 L CB 2.169 44.232 42.059 0.006 0.000 1.232 462 L HN 0.811 nan 8.230 nan 0.000 0.413 463 S N 2.418 118.132 115.700 0.023 0.000 2.451 463 S HA 0.548 5.018 4.470 -0.000 0.000 0.301 463 S C -0.243 174.376 174.600 0.032 0.000 1.116 463 S CA -0.687 57.529 58.200 0.026 0.000 1.093 463 S CB 2.113 65.332 63.200 0.033 0.000 1.017 463 S HN 0.229 nan 8.310 nan 0.000 0.482 464 V N 3.945 123.872 119.914 0.021 0.000 2.318 464 V HA 0.549 4.669 4.120 -0.000 0.000 0.271 464 V C 0.330 176.460 176.094 0.060 0.000 1.030 464 V CA -0.338 61.972 62.300 0.018 0.000 0.844 464 V CB 0.526 32.315 31.823 -0.057 0.000 1.015 464 V HN 1.066 nan 8.190 nan 0.000 0.460 465 T N 3.994 118.635 114.554 0.146 0.000 2.893 465 T HA 0.607 4.957 4.350 -0.000 0.000 0.293 465 T C -2.960 171.929 174.700 0.316 0.000 1.027 465 T CA -2.353 59.870 62.100 0.205 0.000 0.988 465 T CB 2.495 71.431 68.868 0.114 0.000 1.043 465 T HN 0.361 nan 8.240 nan 0.000 0.461 466 P HA 0.176 nan 4.420 nan 0.000 0.266 466 P C -0.021 177.255 177.300 -0.040 0.000 1.186 466 P CA -0.034 63.055 63.100 -0.018 0.000 0.767 466 P CB 0.158 31.834 31.700 -0.039 0.000 0.820 467 A N 2.215 124.953 122.820 -0.137 0.000 2.425 467 A HA 0.560 4.880 4.320 -0.000 0.000 0.249 467 A C 0.395 177.948 177.584 -0.052 0.000 1.084 467 A CA 0.696 52.694 52.037 -0.064 0.000 0.781 467 A CB -0.362 18.591 19.000 -0.078 0.000 1.019 467 A HN 0.836 nan 8.150 nan 0.000 0.490 468 A N 0.000 122.807 122.820 -0.021 0.000 2.254 468 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 468 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 468 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 468 A HN 0.000 nan 8.150 nan 0.000 0.486