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 2iw1_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVAFCLYKYF PFGGLQRDFM RIASTVAARG HHVRVYTQSW EGDCPKAFEL DATA SEQUENCE IQVPVKSHTN HGRNAEYYAW VQNHLKEHPA DRVVGFNKMP GLDVYFAADV DATA SEQUENCE CYAEKVAQEK GFLYRLTSRY RHYAAFERAT FEQGKSTKLM MLTDKQIADF DATA SEQUENCE QKHYQTEPER FQILPPGIYP DRKYSEQIPN SREIYRQKNG IKEQQNLLLQ DATA SEQUENCE VGSDFGRKGV DRSIEALASL PESLRHNTLL FVVGQDKPRK FEALAEKLGV DATA SEQUENCE RSNVHFFSGR NDVSELMAAA DLLLHPAYQE AAGIVLLEAI TAGLPVLTTA DATA SEQUENCE VCGYAHYIAD ANCGTVIAEP FSQEQLNEVL RKALTQSPLR MAWAENARHY DATA SEQUENCE ADTQDLYSLP EKAADIITGG 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.187 176.117 0.117 0.000 1.063 2 I CA 0.000 61.419 61.300 0.199 0.000 1.566 2 I CB 0.000 38.120 38.000 0.199 0.000 1.214 3 V N 4.893 124.868 119.914 0.101 0.000 2.357 3 V HA 0.733 4.879 4.120 0.043 0.000 0.284 3 V C 0.441 176.556 176.094 0.034 0.000 1.018 3 V CA -0.458 61.842 62.300 -0.001 0.000 0.841 3 V CB 1.540 33.342 31.823 -0.035 0.000 0.991 3 V HN 0.755 nan 8.190 nan 0.000 0.437 4 A N 5.327 128.148 122.820 0.001 0.000 2.290 4 A HA 0.855 5.201 4.320 0.043 0.000 0.310 4 A C -0.929 176.664 177.584 0.016 0.000 1.202 4 A CA -0.250 51.861 52.037 0.123 0.000 0.837 4 A CB 0.340 19.509 19.000 0.282 0.000 1.139 4 A HN 0.641 nan 8.150 nan 0.000 0.509 5 F N 0.927 120.983 119.950 0.176 0.000 2.469 5 F HA 0.466 5.020 4.527 0.044 0.000 0.332 5 F C 0.058 176.030 175.800 0.286 0.000 1.103 5 F CA -0.320 57.830 58.000 0.250 0.000 0.979 5 F CB 2.037 41.199 39.000 0.271 0.000 1.137 5 F HN 0.483 nan 8.300 nan 0.000 0.463 6 C N 5.221 124.795 119.300 0.456 0.000 2.340 6 C HA 0.814 5.300 4.460 0.043 0.000 0.323 6 C C -0.513 174.649 174.990 0.286 0.000 1.260 6 C CA -1.060 58.224 59.018 0.444 0.000 1.464 6 C CB 0.090 28.090 27.740 0.435 0.000 2.156 6 C HN 0.758 nan 8.230 nan 0.000 0.476 7 L N 0.923 122.222 121.223 0.127 0.000 2.472 7 L HA 0.594 4.960 4.340 0.043 0.000 0.260 7 L C -0.228 176.566 176.870 -0.127 0.000 0.963 7 L CA -0.737 54.055 54.840 -0.080 0.000 0.829 7 L CB 1.047 42.989 42.059 -0.195 0.000 1.348 7 L HN 0.458 nan 8.230 nan 0.000 0.408 8 Y N 1.147 121.354 120.300 -0.155 0.000 2.181 8 Y HA 0.116 4.692 4.550 0.042 0.000 0.288 8 Y C 0.606 176.428 175.900 -0.130 0.000 1.146 8 Y CA 0.712 58.623 58.100 -0.315 0.000 1.164 8 Y CB -0.003 38.334 38.460 -0.205 0.000 0.982 8 Y HN 0.492 nan 8.280 nan 0.000 0.515 9 K N -0.817 119.651 120.400 0.114 0.000 2.535 9 K HA 0.231 4.577 4.320 0.043 0.000 0.250 9 K C -1.944 174.696 176.600 0.065 0.000 0.948 9 K CA -0.858 55.483 56.287 0.091 0.000 0.796 9 K CB 2.252 34.789 32.500 0.062 0.000 1.216 9 K HN -0.117 nan 8.250 nan 0.000 0.432 10 Y N 4.632 124.864 120.300 -0.114 0.000 2.330 10 Y HA 0.548 5.125 4.550 0.044 0.000 0.336 10 Y C -1.036 174.730 175.900 -0.222 0.000 1.036 10 Y CA -0.674 57.202 58.100 -0.375 0.000 1.125 10 Y CB 0.681 38.501 38.460 -1.067 0.000 1.194 10 Y HN 0.582 nan 8.280 nan 0.000 0.469 11 F N 4.716 123.813 119.950 -1.422 0.000 2.693 11 F HA 0.560 5.110 4.527 0.038 0.000 0.309 11 F C -2.805 172.207 175.800 -1.312 0.000 1.129 11 F CA -2.624 54.709 58.000 -1.110 0.000 0.948 11 F CB 1.396 40.109 39.000 -0.478 0.000 1.315 11 F HN 0.149 nan 8.300 nan 0.000 0.447 12 P HA 0.071 nan 4.420 nan 0.000 0.237 12 P C -0.146 176.384 177.300 -1.284 0.000 1.178 12 P CA 0.958 63.270 63.100 -1.313 0.000 0.766 12 P CB -0.106 30.800 31.700 -1.323 0.000 0.876 13 F N -0.584 118.839 119.950 -0.878 0.000 2.855 13 F HA 0.520 5.080 4.527 0.055 0.000 0.317 13 F C 1.155 176.626 175.800 -0.549 0.000 1.169 13 F CA -0.874 56.843 58.000 -0.470 0.000 1.299 13 F CB 0.169 39.157 39.000 -0.022 0.000 0.962 13 F HN -0.231 nan 8.300 nan 0.000 0.506 14 G N -0.701 107.617 108.800 -0.805 0.000 2.571 14 G HA2 0.466 4.452 3.960 0.043 0.000 0.304 14 G HA3 0.466 4.452 3.960 0.043 0.000 0.304 14 G C 0.738 175.492 174.900 -0.244 0.000 1.314 14 G CA -0.286 44.573 45.100 -0.401 0.000 0.975 14 G HN 0.207 nan 8.290 nan 0.000 0.485 15 G N 0.694 109.466 108.800 -0.046 0.000 2.418 15 G HA2 -0.162 3.824 3.960 0.043 0.000 0.217 15 G HA3 -0.162 3.824 3.960 0.043 0.000 0.217 15 G C 1.687 176.644 174.900 0.097 0.000 1.158 15 G CA 1.031 46.150 45.100 0.031 0.000 0.771 15 G HN 0.625 nan 8.290 nan 0.000 0.545 16 L N -0.158 121.153 121.223 0.146 0.000 2.013 16 L HA -0.181 4.184 4.340 0.043 0.000 0.212 16 L C 2.974 179.914 176.870 0.117 0.000 1.073 16 L CA 1.932 56.927 54.840 0.258 0.000 0.753 16 L CB -0.173 42.056 42.059 0.283 0.000 0.890 16 L HN 0.191 nan 8.230 nan 0.000 0.432 17 Q N -0.011 119.765 119.800 -0.040 0.000 2.079 17 Q HA -0.160 4.206 4.340 0.043 0.000 0.200 17 Q C 2.547 178.574 176.000 0.046 0.000 0.974 17 Q CA 2.497 58.253 55.803 -0.078 0.000 0.840 17 Q CB -0.512 27.896 28.738 -0.550 0.000 0.898 17 Q HN 0.586 nan 8.270 nan 0.000 0.430 18 R N 0.872 121.329 120.500 -0.071 0.000 2.090 18 R HA -0.102 4.264 4.340 0.043 0.000 0.228 18 R C 1.739 178.115 176.300 0.126 0.000 1.110 18 R CA 1.724 57.827 56.100 0.005 0.000 0.973 18 R CB -1.290 nan 30.300 nan 0.000 0.869 18 R HN 0.279 nan 8.270 nan 0.000 0.440 19 D N -0.179 120.268 120.400 0.079 0.000 2.097 19 D HA -0.114 4.552 4.640 0.043 0.000 0.197 19 D C 1.711 177.916 176.300 -0.158 0.000 0.984 19 D CA 1.573 55.577 54.000 0.007 0.000 0.826 19 D CB -0.519 40.254 40.800 -0.045 0.000 0.973 19 D HN 0.440 nan 8.370 nan 0.000 0.460 20 F N 1.396 121.056 119.950 -0.483 0.000 2.091 20 F HA -0.283 4.268 4.527 0.041 0.000 0.299 20 F C 2.219 177.754 175.800 -0.442 0.000 1.103 20 F CA 1.547 58.988 58.000 -0.932 0.000 1.228 20 F CB -0.464 37.802 39.000 -1.225 0.000 0.984 20 F HN -0.129 nan 8.300 nan 0.000 0.477 21 M N 0.821 119.985 119.600 -0.728 0.000 2.117 21 M HA -0.108 4.397 4.480 0.043 0.000 0.262 21 M C 2.459 178.502 176.300 -0.428 0.000 1.065 21 M CA 2.095 56.986 55.300 -0.681 0.000 1.114 21 M CB -0.765 31.753 32.600 -0.135 0.000 1.361 21 M HN 0.105 nan 8.290 nan 0.000 0.408 22 R N -0.241 120.109 120.500 -0.250 0.000 2.075 22 R HA 0.053 4.419 4.340 0.043 0.000 0.232 22 R C 2.219 178.390 176.300 -0.214 0.000 1.126 22 R CA 1.723 57.680 56.100 -0.239 0.000 0.963 22 R CB -1.284 28.848 30.300 -0.280 0.000 0.858 22 R HN 0.725 nan 8.270 nan 0.000 0.435 23 I N 0.342 120.787 120.570 -0.208 0.000 2.202 23 I HA -0.104 4.092 4.170 0.043 0.000 0.242 23 I C 2.828 178.848 176.117 -0.162 0.000 1.091 23 I CA 1.556 62.804 61.300 -0.086 0.000 1.368 23 I CB -0.529 37.534 38.000 0.105 0.000 1.058 23 I HN 0.405 nan 8.210 nan 0.000 0.410 24 A N -0.039 122.442 122.820 -0.564 0.000 1.933 24 A HA -0.182 4.163 4.320 0.043 0.000 0.218 24 A C 2.469 179.860 177.584 -0.322 0.000 1.175 24 A CA 2.104 53.607 52.037 -0.890 0.000 0.628 24 A CB -0.688 17.190 19.000 -1.869 0.000 0.814 24 A HN 0.380 nan 8.150 nan 0.000 0.444 25 S N -0.450 115.172 115.700 -0.130 0.000 2.382 25 S HA -0.118 4.378 4.470 0.043 0.000 0.228 25 S C 2.029 176.621 174.600 -0.013 0.000 1.027 25 S CA 1.724 59.936 58.200 0.020 0.000 0.991 25 S CB -0.477 62.675 63.200 -0.080 0.000 0.823 25 S HN 0.708 nan 8.310 nan 0.000 0.469 26 T N 2.071 116.598 114.554 -0.045 0.000 2.708 26 T HA -0.054 4.322 4.350 0.043 0.000 0.266 26 T C 1.955 176.688 174.700 0.054 0.000 1.037 26 T CA 1.202 63.298 62.100 -0.006 0.000 1.146 26 T CB -0.427 68.435 68.868 -0.010 0.000 0.865 26 T HN 0.182 nan 8.240 nan 0.000 0.435 27 V N 1.787 121.750 119.914 0.082 0.000 2.295 27 V HA -0.188 3.958 4.120 0.043 0.000 0.246 27 V C 2.912 179.122 176.094 0.193 0.000 1.049 27 V CA 1.771 64.173 62.300 0.170 0.000 1.024 27 V CB -1.248 30.714 31.823 0.232 0.000 0.648 27 V HN 0.535 nan 8.190 nan 0.000 0.447 28 A N 0.016 122.909 122.820 0.122 0.000 1.908 28 A HA -0.144 4.202 4.320 0.043 0.000 0.218 28 A C 2.347 179.982 177.584 0.084 0.000 1.181 28 A CA 2.106 54.217 52.037 0.124 0.000 0.627 28 A CB -0.767 18.341 19.000 0.179 0.000 0.818 28 A HN 0.614 nan 8.150 nan 0.000 0.445 29 A N -0.670 122.186 122.820 0.059 0.000 2.121 29 A HA -0.055 4.291 4.320 0.043 0.000 0.218 29 A C 2.048 179.641 177.584 0.016 0.000 1.154 29 A CA 1.058 53.108 52.037 0.022 0.000 0.679 29 A CB -0.364 18.637 19.000 0.002 0.000 0.795 29 A HN 0.541 nan 8.150 nan 0.000 0.458 30 R N -1.405 119.122 120.500 0.045 0.000 2.310 30 R HA 0.187 4.553 4.340 0.043 0.000 0.202 30 R C 1.202 177.421 176.300 -0.135 0.000 0.933 30 R CA 0.559 56.668 56.100 0.014 0.000 1.054 30 R CB 0.014 30.392 30.300 0.130 0.000 0.985 30 R HN 0.642 nan 8.270 nan 0.000 0.489 31 G N 0.436 109.167 108.800 -0.114 0.000 2.179 31 G HA2 -0.197 3.789 3.960 0.043 0.000 0.220 31 G HA3 -0.197 3.789 3.960 0.043 0.000 0.220 31 G C -0.121 174.655 174.900 -0.208 0.000 0.990 31 G CA -0.500 44.499 45.100 -0.169 0.000 0.646 31 G HN 0.344 nan 8.290 nan 0.000 0.517 32 H N 0.303 119.414 119.070 0.068 0.000 2.505 32 H HA 0.333 4.915 4.556 0.043 0.000 0.351 32 H C 0.011 175.407 175.328 0.114 0.000 1.151 32 H CA -0.100 56.002 56.048 0.090 0.000 1.339 32 H CB 0.854 30.666 29.762 0.083 0.000 1.483 32 H HN 0.315 nan 8.280 nan 0.000 0.558 33 H N 2.216 121.391 119.070 0.174 0.000 2.668 33 H HA 0.177 4.759 4.556 0.043 0.000 0.303 33 H C -0.977 174.419 175.328 0.114 0.000 1.074 33 H CA -0.477 55.640 56.048 0.113 0.000 1.406 33 H CB 0.407 30.217 29.762 0.079 0.000 1.442 33 H HN 0.162 nan 8.280 nan 0.000 0.482 34 V N 7.605 127.256 119.914 -0.438 0.000 2.383 34 V HA 0.250 4.396 4.120 0.043 0.000 0.275 34 V C 0.479 176.255 176.094 -0.530 0.000 1.036 34 V CA -0.434 61.657 62.300 -0.348 0.000 0.889 34 V CB 1.204 32.737 31.823 -0.483 0.000 0.985 34 V HN 0.699 nan 8.190 nan 0.000 0.459 35 R N 3.977 124.341 120.500 -0.227 0.000 2.445 35 R HA 0.750 5.115 4.340 0.043 0.000 0.308 35 R C -1.733 174.498 176.300 -0.114 0.000 0.961 35 R CA -0.439 55.545 56.100 -0.194 0.000 0.862 35 R CB 1.933 32.176 30.300 -0.095 0.000 1.144 35 R HN 0.518 nan 8.270 nan 0.000 0.447 36 V N 5.153 124.955 119.914 -0.186 0.000 2.487 36 V HA 0.377 4.523 4.120 0.043 0.000 0.298 36 V C -1.215 174.811 176.094 -0.114 0.000 1.028 36 V CA -0.794 61.492 62.300 -0.023 0.000 0.860 36 V CB 1.419 33.297 31.823 0.092 0.000 0.991 36 V HN 0.659 nan 8.190 nan 0.000 0.427 37 Y N 2.345 122.754 120.300 0.181 0.000 2.331 37 Y HA 0.686 5.262 4.550 0.043 0.000 0.338 37 Y C 0.569 176.686 175.900 0.362 0.000 0.976 37 Y CA -0.219 58.002 58.100 0.201 0.000 1.137 37 Y CB 2.090 40.645 38.460 0.158 0.000 1.172 37 Y HN 0.626 nan 8.280 nan 0.000 0.478 38 T N 1.720 116.560 114.554 0.477 0.000 2.883 38 T HA 0.216 4.592 4.350 0.043 0.000 0.301 38 T C 0.477 175.389 174.700 0.353 0.000 1.158 38 T CA -0.522 61.836 62.100 0.430 0.000 1.007 38 T CB 1.606 70.671 68.868 0.329 0.000 1.186 38 T HN 0.769 nan 8.240 nan 0.000 0.499 39 Q N 0.743 120.689 119.800 0.244 0.000 2.187 39 Q HA 0.154 4.520 4.340 0.043 0.000 0.199 39 Q C 0.344 176.408 176.000 0.107 0.000 0.957 39 Q CA 0.499 56.389 55.803 0.145 0.000 0.857 39 Q CB 0.209 28.980 28.738 0.054 0.000 0.929 39 Q HN 0.687 nan 8.270 nan 0.000 0.453 40 S N -1.423 114.366 115.700 0.147 0.000 2.537 40 S HA 0.448 4.944 4.470 0.043 0.000 0.271 40 S C -2.060 172.708 174.600 0.280 0.000 1.148 40 S CA -1.025 57.275 58.200 0.166 0.000 0.868 40 S CB 1.629 64.880 63.200 0.085 0.000 1.115 40 S HN 0.320 nan 8.310 nan 0.000 0.461 41 W N 2.439 123.813 121.300 0.123 0.000 2.756 41 W HA 0.481 5.167 4.660 0.043 0.000 0.333 41 W C -1.588 175.049 176.519 0.197 0.000 1.025 41 W CA -0.436 57.036 57.345 0.212 0.000 1.246 41 W CB 1.558 31.111 29.460 0.156 0.000 1.358 41 W HN 0.953 nan 8.180 nan 0.000 0.444 42 E N 3.195 123.497 120.200 0.171 0.000 2.171 42 E HA 0.644 5.020 4.350 0.043 0.000 0.271 42 E C 0.355 177.058 176.600 0.171 0.000 0.916 42 E CA -0.227 56.283 56.400 0.183 0.000 0.774 42 E CB 1.922 31.678 29.700 0.094 0.000 1.128 42 E HN 0.675 nan 8.360 nan 0.000 0.403 43 G N 2.881 111.846 108.800 0.276 0.000 2.631 43 G HA2 -0.175 3.811 3.960 0.043 0.000 0.504 43 G HA3 -0.175 3.811 3.960 0.043 0.000 0.504 43 G C -1.009 174.152 174.900 0.435 0.000 1.306 43 G CA -1.023 44.233 45.100 0.261 0.000 0.897 43 G HN 0.528 nan 8.290 nan 0.000 0.520 44 D N -1.007 119.567 120.400 0.291 0.000 2.400 44 D HA 0.424 5.090 4.640 0.043 0.000 0.238 44 D C 0.261 176.766 176.300 0.341 0.000 1.157 44 D CA 0.735 54.868 54.000 0.223 0.000 0.889 44 D CB 1.351 42.206 40.800 0.093 0.000 1.199 44 D HN 0.806 nan 8.370 nan 0.000 0.436 45 C N 2.666 122.008 119.300 0.071 0.000 2.431 45 C HA 0.448 4.934 4.460 0.043 0.000 0.321 45 C C -2.442 172.355 174.990 -0.322 0.000 1.202 45 C CA -1.697 57.226 59.018 -0.158 0.000 1.398 45 C CB 0.479 27.811 27.740 -0.679 0.000 2.047 45 C HN 0.430 nan 8.230 nan 0.000 0.465 46 P HA 0.097 nan 4.420 nan 0.000 0.264 46 P C 0.476 177.479 177.300 -0.496 0.000 1.183 46 P CA 0.232 62.943 63.100 -0.648 0.000 0.763 46 P CB 0.508 31.449 31.700 -1.265 0.000 0.807 47 K N 2.245 122.467 120.400 -0.296 0.000 2.283 47 K HA -0.100 4.246 4.320 0.043 0.000 0.202 47 K C 1.545 178.070 176.600 -0.125 0.000 1.048 47 K CA 1.322 57.501 56.287 -0.181 0.000 0.948 47 K CB -0.544 31.884 32.500 -0.120 0.000 0.742 47 K HN 0.339 nan 8.250 nan 0.000 0.458 48 A N 1.420 124.154 122.820 -0.144 0.000 2.015 48 A HA 0.019 4.364 4.320 0.043 0.000 0.219 48 A C 0.372 178.049 177.584 0.154 0.000 1.163 48 A CA 0.468 52.511 52.037 0.009 0.000 0.646 48 A CB -0.441 18.579 19.000 0.032 0.000 0.806 48 A HN 0.244 nan 8.150 nan 0.000 0.448 49 F N 0.745 120.588 119.950 -0.178 0.000 2.443 49 F HA 0.308 4.861 4.527 0.043 0.000 0.353 49 F C 0.823 176.498 175.800 -0.209 0.000 1.101 49 F CA -1.565 56.297 58.000 -0.230 0.000 1.226 49 F CB 0.259 39.099 39.000 -0.267 0.000 1.140 49 F HN 0.279 nan 8.300 nan 0.000 0.557 50 E N 3.803 123.974 120.200 -0.048 0.000 2.052 50 E HA 0.274 4.650 4.350 0.043 0.000 0.283 50 E C -1.420 175.106 176.600 -0.123 0.000 1.071 50 E CA -0.679 55.701 56.400 -0.035 0.000 0.851 50 E CB 0.594 30.339 29.700 0.075 0.000 1.066 50 E HN 0.473 nan 8.360 nan 0.000 0.396 51 L N 6.773 127.905 121.223 -0.150 0.000 2.272 51 L HA 0.448 4.814 4.340 0.043 0.000 0.289 51 L C -1.135 175.639 176.870 -0.161 0.000 1.032 51 L CA -0.329 54.384 54.840 -0.212 0.000 0.810 51 L CB 1.045 42.874 42.059 -0.384 0.000 1.205 51 L HN 0.530 nan 8.230 nan 0.000 0.422 52 I N 5.216 125.692 120.570 -0.156 0.000 2.382 52 I HA 0.445 4.641 4.170 0.043 0.000 0.286 52 I C 0.344 176.438 176.117 -0.039 0.000 1.002 52 I CA -0.399 60.835 61.300 -0.111 0.000 1.135 52 I CB 1.593 39.475 38.000 -0.197 0.000 1.288 52 I HN 0.704 nan 8.210 nan 0.000 0.448 53 Q N 5.926 125.690 119.800 -0.061 0.000 2.288 53 Q HA 0.522 4.888 4.340 0.043 0.000 0.258 53 Q C -0.729 175.106 176.000 -0.274 0.000 0.957 53 Q CA -0.445 55.318 55.803 -0.066 0.000 0.919 53 Q CB 1.333 30.047 28.738 -0.041 0.000 1.185 53 Q HN 0.544 nan 8.270 nan 0.000 0.408 54 V N 5.806 125.552 119.914 -0.279 0.000 2.364 54 V HA 0.403 4.549 4.120 0.043 0.000 0.272 54 V C -2.030 173.765 176.094 -0.499 0.000 1.036 54 V CA -1.579 60.303 62.300 -0.698 0.000 0.880 54 V CB 1.401 33.017 31.823 -0.345 0.000 0.991 54 V HN 0.926 nan 8.190 nan 0.000 0.460 55 P HA 0.345 nan 4.420 nan 0.000 0.276 55 P C -0.757 176.413 177.300 -0.217 0.000 1.235 55 P CA 0.053 62.964 63.100 -0.316 0.000 0.772 55 P CB 1.496 33.057 31.700 -0.231 0.000 0.871 56 V N 0.555 120.398 119.914 -0.118 0.000 3.078 56 V HA 0.666 4.812 4.120 0.043 0.000 0.311 56 V C 0.506 176.543 176.094 -0.095 0.000 1.138 56 V CA -0.803 61.447 62.300 -0.084 0.000 1.007 56 V CB 2.392 34.173 31.823 -0.069 0.000 1.045 56 V HN 0.648 nan 8.190 nan 0.000 0.432 57 K N 0.022 120.348 120.400 -0.123 0.000 2.585 57 K HA 0.321 4.667 4.320 0.043 0.000 0.210 57 K C 0.657 177.062 176.600 -0.325 0.000 1.294 57 K CA 0.276 56.462 56.287 -0.168 0.000 1.025 57 K CB 0.902 33.328 32.500 -0.122 0.000 1.076 57 K HN 0.638 nan 8.250 nan 0.000 0.613 58 S N 0.917 116.431 115.700 -0.310 0.000 2.576 58 S HA 0.010 4.506 4.470 0.043 0.000 0.272 58 S C 0.592 174.928 174.600 -0.440 0.000 1.352 58 S CA -0.290 57.660 58.200 -0.417 0.000 1.021 58 S CB 0.288 63.296 63.200 -0.319 0.000 0.887 58 S HN 0.365 nan 8.310 nan 0.000 0.542 59 H N 1.285 120.265 119.070 -0.151 0.000 2.539 59 H HA 0.185 4.766 4.556 0.042 0.000 0.269 59 H C 0.837 176.066 175.328 -0.165 0.000 0.980 59 H CA 0.696 56.666 56.048 -0.131 0.000 1.152 59 H CB -0.399 29.305 29.762 -0.097 0.000 1.407 59 H HN 0.681 nan 8.280 nan 0.000 0.564 60 T N -2.831 111.604 114.554 -0.198 0.000 2.924 60 T HA 0.238 4.614 4.350 0.043 0.000 0.291 60 T C 0.995 175.501 174.700 -0.323 0.000 1.045 60 T CA -0.830 61.105 62.100 -0.274 0.000 1.015 60 T CB 2.064 70.616 68.868 -0.526 0.000 1.103 60 T HN -0.002 nan 8.240 nan 0.000 0.496 61 N N 0.523 119.100 118.700 -0.205 0.000 2.069 61 N HA -0.241 4.524 4.740 0.043 0.000 0.191 61 N C 2.021 177.310 175.510 -0.368 0.000 1.031 61 N CA 1.727 54.661 53.050 -0.194 0.000 0.852 61 N CB -0.415 38.065 38.487 -0.012 0.000 1.018 61 N HN 0.826 nan 8.380 nan 0.000 0.423 62 H N -0.644 118.178 119.070 -0.413 0.000 2.387 62 H HA 0.014 4.595 4.556 0.043 0.000 0.299 62 H C 2.126 176.886 175.328 -0.947 0.000 1.090 62 H CA 1.551 57.040 56.048 -0.931 0.000 1.332 62 H CB -0.760 28.458 29.762 -0.907 0.000 1.386 62 H HN 0.214 nan 8.280 nan 0.000 0.516 63 G N 1.140 109.343 108.800 -0.994 0.000 2.402 63 G HA2 -0.206 3.780 3.960 0.043 0.000 0.216 63 G HA3 -0.206 3.780 3.960 0.043 0.000 0.216 63 G C 2.017 176.664 174.900 -0.421 0.000 1.162 63 G CA 0.521 45.245 45.100 -0.627 0.000 0.777 63 G HN 0.360 nan 8.290 nan 0.000 0.539 64 R N 0.212 120.471 120.500 -0.401 0.000 2.092 64 R HA -0.042 4.324 4.340 0.043 0.000 0.231 64 R C 2.402 178.557 176.300 -0.242 0.000 1.119 64 R CA 1.195 57.134 56.100 -0.268 0.000 0.970 64 R CB -0.258 29.893 30.300 -0.248 0.000 0.864 64 R HN 0.253 nan 8.270 nan 0.000 0.440 65 N N 1.008 119.440 118.700 -0.447 0.000 2.120 65 N HA -0.136 4.630 4.740 0.043 0.000 0.188 65 N C 1.671 177.201 175.510 0.032 0.000 1.024 65 N CA 1.562 54.333 53.050 -0.464 0.000 0.852 65 N CB -0.413 37.625 38.487 -0.749 0.000 1.003 65 N HN 0.207 nan 8.380 nan 0.000 0.424 66 A N 1.294 124.015 122.820 -0.166 0.000 1.902 66 A HA -0.152 4.194 4.320 0.043 0.000 0.217 66 A C 2.092 179.844 177.584 0.280 0.000 1.181 66 A CA 1.475 53.598 52.037 0.144 0.000 0.623 66 A CB -0.556 18.415 19.000 -0.049 0.000 0.818 66 A HN 0.349 nan 8.150 nan 0.000 0.443 67 E N -1.666 118.606 120.200 0.120 0.000 2.077 67 E HA -0.221 4.155 4.350 0.043 0.000 0.193 67 E C 1.850 178.593 176.600 0.238 0.000 0.989 67 E CA 1.490 57.974 56.400 0.140 0.000 0.800 67 E CB -0.343 29.382 29.700 0.041 0.000 0.746 67 E HN 0.825 nan 8.360 nan 0.000 0.452 68 Y N 0.389 120.773 120.300 0.140 0.000 2.145 68 Y HA -0.357 4.219 4.550 0.044 0.000 0.286 68 Y C 2.294 178.373 175.900 0.298 0.000 1.145 68 Y CA 1.957 60.179 58.100 0.203 0.000 1.148 68 Y CB -0.445 38.148 38.460 0.221 0.000 0.981 68 Y HN 0.122 nan 8.280 nan 0.000 0.507 69 Y N 0.798 121.366 120.300 0.447 0.000 2.165 69 Y HA -0.238 4.337 4.550 0.043 0.000 0.286 69 Y C 2.365 178.329 175.900 0.107 0.000 1.155 69 Y CA 1.752 60.028 58.100 0.293 0.000 1.164 69 Y CB -1.021 37.722 38.460 0.472 0.000 0.978 69 Y HN 0.182 nan 8.280 nan 0.000 0.513 70 A N -0.391 122.352 122.820 -0.128 0.000 1.902 70 A HA -0.216 4.130 4.320 0.043 0.000 0.217 70 A C 2.160 179.638 177.584 -0.177 0.000 1.181 70 A CA 1.499 53.387 52.037 -0.249 0.000 0.623 70 A CB -1.674 17.335 19.000 0.016 0.000 0.818 70 A HN 0.828 nan 8.150 nan 0.000 0.443 71 W N 0.313 121.482 121.300 -0.217 0.000 2.381 71 W HA -0.136 4.552 4.660 0.045 0.000 0.301 71 W C 2.032 178.387 176.519 -0.273 0.000 1.205 71 W CA 2.007 59.243 57.345 -0.181 0.000 1.285 71 W CB -0.109 29.279 29.460 -0.120 0.000 1.133 71 W HN 0.106 nan 8.180 nan 0.000 0.521 72 V N 0.889 120.750 119.914 -0.087 0.000 2.343 72 V HA -0.344 3.802 4.120 0.043 0.000 0.247 72 V C 2.508 178.346 176.094 -0.427 0.000 1.051 72 V CA 1.963 64.001 62.300 -0.436 0.000 1.036 72 V CB -0.982 30.375 31.823 -0.777 0.000 0.654 72 V HN 0.205 nan 8.190 nan 0.000 0.451 73 Q N 0.094 119.629 119.800 -0.442 0.000 2.096 73 Q HA -0.209 4.157 4.340 0.043 0.000 0.204 73 Q C 2.079 177.906 176.000 -0.290 0.000 0.982 73 Q CA 1.983 57.558 55.803 -0.380 0.000 0.850 73 Q CB -0.687 27.735 28.738 -0.527 0.000 0.901 73 Q HN 0.765 nan 8.270 nan 0.000 0.422 74 N N -0.323 118.183 118.700 -0.323 0.000 2.188 74 N HA -0.165 4.601 4.740 0.043 0.000 0.184 74 N C 1.859 177.178 175.510 -0.319 0.000 1.018 74 N CA 0.641 53.504 53.050 -0.312 0.000 0.858 74 N CB -0.160 38.114 38.487 -0.355 0.000 0.989 74 N HN 0.309 nan 8.380 nan 0.000 0.426 75 H N 1.298 120.082 119.070 -0.476 0.000 2.353 75 H HA -0.019 4.563 4.556 0.044 0.000 0.300 75 H C 2.052 177.345 175.328 -0.059 0.000 1.090 75 H CA 1.151 57.017 56.048 -0.304 0.000 1.327 75 H CB -0.105 29.453 29.762 -0.341 0.000 1.383 75 H HN 0.186 nan 8.280 nan 0.000 0.508 76 L N 0.828 122.063 121.223 0.020 0.000 2.131 76 L HA -0.174 4.192 4.340 0.043 0.000 0.210 76 L C 2.879 179.710 176.870 -0.065 0.000 1.092 76 L CA 1.269 56.134 54.840 0.041 0.000 0.759 76 L CB -0.332 41.725 42.059 -0.004 0.000 0.903 76 L HN 0.220 nan 8.230 nan 0.000 0.435 77 K N 0.010 120.327 120.400 -0.140 0.000 2.063 77 K HA -0.201 4.145 4.320 0.043 0.000 0.208 77 K C 1.811 178.284 176.600 -0.212 0.000 1.048 77 K CA 1.392 57.585 56.287 -0.157 0.000 0.928 77 K CB 0.152 32.551 32.500 -0.168 0.000 0.713 77 K HN 0.243 nan 8.250 nan 0.000 0.442 78 E N -0.245 119.757 120.200 -0.331 0.000 2.318 78 E HA -0.025 4.351 4.350 0.043 0.000 0.193 78 E C -0.012 176.147 176.600 -0.735 0.000 0.998 78 E CA 0.811 56.882 56.400 -0.548 0.000 0.859 78 E CB 0.256 29.525 29.700 -0.719 0.000 0.812 78 E HN 0.471 nan 8.360 nan 0.000 0.492 79 H N -0.045 118.903 119.070 -0.203 0.000 2.448 79 H HA 0.275 4.857 4.556 0.043 0.000 0.237 79 H C -2.449 172.876 175.328 -0.004 0.000 1.391 79 H CA -1.862 54.114 56.048 -0.119 0.000 1.477 79 H CB 0.755 30.404 29.762 -0.188 0.000 1.520 79 H HN -0.058 nan 8.280 nan 0.000 0.502 80 P HA 0.164 nan 4.420 nan 0.000 0.269 80 P C -0.413 176.947 177.300 0.101 0.000 1.209 80 P CA -0.130 63.004 63.100 0.057 0.000 0.776 80 P CB 1.003 32.709 31.700 0.011 0.000 0.876 81 A N 1.753 124.633 122.820 0.100 0.000 2.354 81 A HA 0.373 4.719 4.320 0.043 0.000 0.321 81 A C 0.792 178.408 177.584 0.054 0.000 1.125 81 A CA -0.494 51.606 52.037 0.104 0.000 0.799 81 A CB 0.704 19.786 19.000 0.136 0.000 1.293 81 A HN 0.483 nan 8.150 nan 0.000 0.452 82 D N -0.368 120.059 120.400 0.045 0.000 2.194 82 D HA 0.036 4.702 4.640 0.043 0.000 0.204 82 D C 0.412 176.702 176.300 -0.016 0.000 0.964 82 D CA 1.263 55.272 54.000 0.015 0.000 0.846 82 D CB 0.325 41.138 40.800 0.021 0.000 0.962 82 D HN 0.420 nan 8.370 nan 0.000 0.490 83 R N -0.347 120.135 120.500 -0.031 0.000 2.626 83 R HA 0.400 4.765 4.340 0.043 0.000 0.274 83 R C -1.776 174.479 176.300 -0.076 0.000 1.031 83 R CA -0.473 55.586 56.100 -0.070 0.000 0.898 83 R CB 2.382 32.612 30.300 -0.117 0.000 1.222 83 R HN -0.300 nan 8.270 nan 0.000 0.455 84 V N 4.087 123.957 119.914 -0.073 0.000 2.409 84 V HA 0.510 4.656 4.120 0.043 0.000 0.291 84 V C -0.793 175.243 176.094 -0.097 0.000 1.020 84 V CA -0.764 61.504 62.300 -0.053 0.000 0.848 84 V CB 1.758 33.585 31.823 0.007 0.000 0.990 84 V HN 0.489 nan 8.190 nan 0.000 0.430 85 V N 3.898 123.715 119.914 -0.163 0.000 2.409 85 V HA 0.795 4.941 4.120 0.043 0.000 0.291 85 V C 0.633 176.777 176.094 0.083 0.000 1.020 85 V CA -0.331 61.877 62.300 -0.153 0.000 0.848 85 V CB 1.716 33.273 31.823 -0.443 0.000 0.990 85 V HN 0.927 nan 8.190 nan 0.000 0.430 86 G N 2.053 110.927 108.800 0.124 0.000 2.416 86 G HA2 0.624 4.610 3.960 0.043 0.000 0.329 86 G HA3 0.624 4.610 3.960 0.043 0.000 0.329 86 G C -0.486 174.567 174.900 0.256 0.000 1.173 86 G CA -0.308 44.955 45.100 0.272 0.000 0.929 86 G HN 0.589 nan 8.290 nan 0.000 0.475 87 F N 0.255 120.346 119.950 0.235 0.000 2.678 87 F HA 0.311 4.864 4.527 0.044 0.000 0.305 87 F C 0.961 176.934 175.800 0.288 0.000 1.090 87 F CA -0.342 57.811 58.000 0.255 0.000 1.272 87 F CB 0.667 39.791 39.000 0.206 0.000 1.060 87 F HN 0.237 nan 8.300 nan 0.000 0.576 88 N N 0.329 119.227 118.700 0.331 0.000 2.262 88 N HA 0.250 5.016 4.740 0.043 0.000 0.295 88 N C -0.905 174.683 175.510 0.129 0.000 1.161 88 N CA -0.734 52.426 53.050 0.182 0.000 0.767 88 N CB 1.933 40.171 38.487 -0.415 0.000 1.499 88 N HN -0.055 nan 8.380 nan 0.000 0.476 89 K N 1.911 122.336 120.400 0.041 0.000 2.349 89 K HA 0.336 4.681 4.320 0.043 0.000 0.288 89 K C 0.072 176.673 176.600 0.002 0.000 1.058 89 K CA 0.311 56.471 56.287 -0.212 0.000 0.953 89 K CB 0.399 32.802 32.500 -0.163 0.000 0.997 89 K HN 0.551 nan 8.250 nan 0.000 0.477 90 M N 0.703 120.168 119.600 -0.226 0.000 2.732 90 M HA 0.469 4.975 4.480 0.043 0.000 0.272 90 M C -3.071 172.844 176.300 -0.642 0.000 1.203 90 M CA -2.400 52.578 55.300 -0.537 0.000 0.841 90 M CB 1.881 34.402 32.600 -0.131 0.000 1.685 90 M HN 0.092 nan 8.290 nan 0.000 0.492 91 P HA 0.364 nan 4.420 nan 0.000 0.272 91 P C 0.700 177.865 177.300 -0.225 0.000 1.240 91 P CA 1.246 63.976 63.100 -0.616 0.000 0.791 91 P CB 0.608 31.819 31.700 -0.815 0.000 0.978 92 G N -0.396 108.337 108.800 -0.112 0.000 2.157 92 G HA2 -0.195 3.791 3.960 0.043 0.000 0.239 92 G HA3 -0.195 3.791 3.960 0.043 0.000 0.239 92 G C -0.253 174.630 174.900 -0.030 0.000 0.982 92 G CA -0.376 44.724 45.100 -0.001 0.000 0.650 92 G HN 0.409 nan 8.290 nan 0.000 0.527 93 L N 0.685 121.860 121.223 -0.080 0.000 2.326 93 L HA 0.426 4.792 4.340 0.043 0.000 0.278 93 L C 0.940 177.754 176.870 -0.094 0.000 1.092 93 L CA -0.899 53.900 54.840 -0.069 0.000 0.810 93 L CB 0.865 42.881 42.059 -0.071 0.000 1.153 93 L HN -0.055 nan 8.230 nan 0.000 0.439 94 D N 1.273 121.624 120.400 -0.081 0.000 2.213 94 D HA 0.053 4.719 4.640 0.043 0.000 0.205 94 D C 0.139 176.375 176.300 -0.107 0.000 0.961 94 D CA 1.133 55.077 54.000 -0.093 0.000 0.853 94 D CB 0.765 41.515 40.800 -0.083 0.000 0.967 94 D HN 0.175 nan 8.370 nan 0.000 0.496 95 V N 0.490 120.344 119.914 -0.100 0.000 2.808 95 V HA 0.270 4.416 4.120 0.043 0.000 0.308 95 V C -1.324 174.732 176.094 -0.064 0.000 1.099 95 V CA -1.100 61.139 62.300 -0.101 0.000 0.920 95 V CB 2.544 34.302 31.823 -0.108 0.000 1.014 95 V HN -0.007 nan 8.190 nan 0.000 0.425 96 Y N 4.425 124.590 120.300 -0.226 0.000 2.409 96 Y HA 0.723 5.299 4.550 0.043 0.000 0.343 96 Y C -1.372 174.412 175.900 -0.194 0.000 0.973 96 Y CA -1.793 56.167 58.100 -0.234 0.000 1.064 96 Y CB 1.879 40.146 38.460 -0.322 0.000 1.207 96 Y HN 0.611 nan 8.280 nan 0.000 0.452 97 F N 6.071 125.295 119.950 -1.211 0.000 2.385 97 F HA 0.688 5.240 4.527 0.043 0.000 0.360 97 F C -0.146 174.897 175.800 -1.263 0.000 1.122 97 F CA -0.844 56.508 58.000 -1.081 0.000 1.090 97 F CB 0.869 39.127 39.000 -1.237 0.000 1.150 97 F HN 0.715 nan 8.300 nan 0.000 0.472 98 A N 5.675 127.724 122.820 -1.285 0.000 2.915 98 A HA 0.507 4.853 4.320 0.043 0.000 0.292 98 A C 1.028 178.335 177.584 -0.462 0.000 1.632 98 A CA 0.350 52.010 52.037 -0.627 0.000 1.337 98 A CB -0.823 18.134 19.000 -0.073 0.000 1.111 98 A HN 1.065 nan 8.150 nan 0.000 0.569 99 A N 1.192 123.900 122.820 -0.186 0.000 2.123 99 A HA 0.129 4.475 4.320 0.043 0.000 0.214 99 A C 0.715 178.385 177.584 0.145 0.000 1.152 99 A CA 0.563 52.651 52.037 0.085 0.000 0.728 99 A CB 0.080 19.313 19.000 0.388 0.000 0.814 99 A HN 0.614 nan 8.150 nan 0.000 0.464 100 D N -0.614 119.915 120.400 0.216 0.000 2.340 100 D HA 0.428 5.094 4.640 0.043 0.000 0.243 100 D C 0.238 176.673 176.300 0.225 0.000 0.988 100 D CA -0.134 54.003 54.000 0.229 0.000 0.959 100 D CB 2.120 43.092 40.800 0.287 0.000 1.226 100 D HN 0.137 nan 8.370 nan 0.000 0.509 101 V N -1.047 118.958 119.914 0.153 0.000 3.319 101 V HA 0.117 4.263 4.120 0.043 0.000 0.303 101 V C 0.565 176.688 176.094 0.049 0.000 1.094 101 V CA -0.904 61.442 62.300 0.076 0.000 1.106 101 V CB 0.997 32.831 31.823 0.017 0.000 1.099 101 V HN 0.713 nan 8.190 nan 0.000 0.476 102 C N 4.075 123.210 119.300 -0.276 0.000 2.619 102 C HA 0.271 4.757 4.460 0.043 0.000 0.389 102 C C 1.330 176.203 174.990 -0.196 0.000 1.314 102 C CA -0.152 58.514 59.018 -0.588 0.000 1.678 102 C CB -1.720 25.306 27.740 -1.189 0.000 2.398 102 C HN 1.004 nan 8.230 nan 0.000 0.582 103 Y N 5.250 125.485 120.300 -0.108 0.000 2.200 103 Y HA -0.017 4.559 4.550 0.043 0.000 0.290 103 Y C 2.154 178.001 175.900 -0.087 0.000 1.137 103 Y CA 2.327 60.408 58.100 -0.031 0.000 1.163 103 Y CB -0.346 38.164 38.460 0.082 0.000 0.988 103 Y HN 0.772 nan 8.280 nan 0.000 0.518 104 A N -0.066 122.655 122.820 -0.164 0.000 1.908 104 A HA -0.237 4.109 4.320 0.043 0.000 0.218 104 A C 2.117 179.245 177.584 -0.760 0.000 1.181 104 A CA 2.003 53.769 52.037 -0.452 0.000 0.627 104 A CB -0.796 17.857 19.000 -0.579 0.000 0.818 104 A HN 0.542 nan 8.150 nan 0.000 0.445 105 E N 0.264 119.995 120.200 -0.781 0.000 2.072 105 E HA -0.182 4.193 4.350 0.043 0.000 0.191 105 E C 1.998 178.443 176.600 -0.258 0.000 0.985 105 E CA 1.740 57.902 56.400 -0.397 0.000 0.801 105 E CB -0.253 29.335 29.700 -0.186 0.000 0.750 105 E HN 0.576 nan 8.360 nan 0.000 0.452 106 K N -0.062 120.174 120.400 -0.272 0.000 2.020 106 K HA -0.168 4.178 4.320 0.043 0.000 0.212 106 K C 1.996 178.404 176.600 -0.320 0.000 1.050 106 K CA 1.880 58.022 56.287 -0.242 0.000 0.929 106 K CB -0.258 32.123 32.500 -0.199 0.000 0.714 106 K HN 0.118 nan 8.250 nan 0.000 0.443 107 V N 1.263 120.913 119.914 -0.440 0.000 2.295 107 V HA -0.247 3.899 4.120 0.043 0.000 0.246 107 V C 2.511 178.426 176.094 -0.297 0.000 1.049 107 V CA 1.980 64.007 62.300 -0.455 0.000 1.024 107 V CB -0.809 30.753 31.823 -0.434 0.000 0.648 107 V HN 0.535 nan 8.190 nan 0.000 0.447 108 A N -0.892 121.797 122.820 -0.219 0.000 1.908 108 A HA -0.249 4.097 4.320 0.043 0.000 0.218 108 A C 2.201 179.725 177.584 -0.100 0.000 1.181 108 A CA 1.719 53.691 52.037 -0.107 0.000 0.627 108 A CB -0.391 18.614 19.000 0.009 0.000 0.818 108 A HN 0.553 nan 8.150 nan 0.000 0.445 109 Q N -0.858 118.871 119.800 -0.117 0.000 2.137 109 Q HA -0.067 4.299 4.340 0.043 0.000 0.198 109 Q C 1.437 177.372 176.000 -0.108 0.000 0.960 109 Q CA 1.576 57.324 55.803 -0.092 0.000 0.847 109 Q CB -0.021 28.669 28.738 -0.079 0.000 0.915 109 Q HN 0.862 nan 8.270 nan 0.000 0.448 110 E N -0.561 119.540 120.200 -0.165 0.000 2.421 110 E HA 0.084 4.460 4.350 0.043 0.000 0.209 110 E C 0.045 176.515 176.600 -0.217 0.000 0.871 110 E CA 0.083 56.380 56.400 -0.172 0.000 1.064 110 E CB 0.760 30.347 29.700 -0.189 0.000 1.075 110 E HN -0.059 nan 8.360 nan 0.000 0.513 111 K N 0.636 120.859 120.400 -0.295 0.000 2.238 111 K HA 0.573 4.919 4.320 0.043 0.000 0.239 111 K C 0.207 176.702 176.600 -0.175 0.000 0.987 111 K CA -0.570 55.511 56.287 -0.344 0.000 0.857 111 K CB 1.756 33.791 32.500 -0.774 0.000 1.154 111 K HN 0.066 nan 8.250 nan 0.000 0.439 112 G N -0.382 108.369 108.800 -0.081 0.000 3.262 112 G HA2 0.287 4.273 3.960 0.043 0.000 0.229 112 G HA3 0.287 4.273 3.960 0.043 0.000 0.229 112 G C 0.136 175.070 174.900 0.058 0.000 1.280 112 G CA -0.497 44.607 45.100 0.006 0.000 0.951 112 G HN 0.408 nan 8.290 nan 0.000 0.589 113 F N 0.204 120.132 119.950 -0.037 0.000 2.102 113 F HA 0.018 4.571 4.527 0.043 0.000 0.298 113 F C 2.408 178.196 175.800 -0.019 0.000 1.105 113 F CA 1.590 59.569 58.000 -0.037 0.000 1.239 113 F CB -0.197 38.788 39.000 -0.025 0.000 0.991 113 F HN 0.122 nan 8.300 nan 0.000 0.474 114 L N -1.026 120.160 121.223 -0.061 0.000 2.131 114 L HA -0.241 4.124 4.340 0.043 0.000 0.210 114 L C 2.363 179.150 176.870 -0.138 0.000 1.092 114 L CA 1.540 56.288 54.840 -0.154 0.000 0.759 114 L CB -1.015 41.047 42.059 0.006 0.000 0.903 114 L HN 0.274 nan 8.230 nan 0.000 0.435 115 Y N 1.046 121.241 120.300 -0.174 0.000 2.200 115 Y HA -0.192 4.383 4.550 0.042 0.000 0.290 115 Y C 2.558 178.320 175.900 -0.230 0.000 1.137 115 Y CA 1.447 59.455 58.100 -0.153 0.000 1.163 115 Y CB -0.001 38.379 38.460 -0.135 0.000 0.988 115 Y HN -0.023 nan 8.280 nan 0.000 0.518 116 R N -0.035 120.326 120.500 -0.231 0.000 2.323 116 R HA 0.021 4.387 4.340 0.043 0.000 0.198 116 R C 1.811 177.925 176.300 -0.309 0.000 0.988 116 R CA 0.469 56.261 56.100 -0.514 0.000 1.041 116 R CB -0.135 29.797 30.300 -0.612 0.000 0.926 116 R HN 0.410 nan 8.270 nan 0.000 0.476 117 L N 0.814 121.823 121.223 -0.357 0.000 2.376 117 L HA -0.032 4.334 4.340 0.043 0.000 0.219 117 L C 1.071 177.852 176.870 -0.149 0.000 1.133 117 L CA 0.547 55.207 54.840 -0.300 0.000 0.816 117 L CB -0.404 41.433 42.059 -0.370 0.000 0.933 117 L HN 0.212 nan 8.230 nan 0.000 0.449 118 T N -4.625 109.846 114.554 -0.140 0.000 2.910 118 T HA 0.126 4.502 4.350 0.043 0.000 0.293 118 T C 1.238 175.883 174.700 -0.091 0.000 1.015 118 T CA -0.465 61.560 62.100 -0.125 0.000 1.094 118 T CB 1.770 70.520 68.868 -0.196 0.000 0.968 118 T HN -0.052 nan 8.240 nan 0.000 0.521 119 S N 0.829 116.444 115.700 -0.142 0.000 2.399 119 S HA -0.101 4.395 4.470 0.043 0.000 0.231 119 S C 2.017 176.301 174.600 -0.525 0.000 1.022 119 S CA 0.917 58.983 58.200 -0.224 0.000 0.983 119 S CB -0.449 62.670 63.200 -0.134 0.000 0.803 119 S HN 0.794 nan 8.310 nan 0.000 0.480 120 R N -0.011 120.118 120.500 -0.618 0.000 2.080 120 R HA -0.187 4.179 4.340 0.043 0.000 0.236 120 R C 2.265 178.489 176.300 -0.127 0.000 1.137 120 R CA 1.762 57.504 56.100 -0.596 0.000 0.943 120 R CB -0.531 29.657 30.300 -0.185 0.000 0.846 120 R HN 0.526 nan 8.270 nan 0.000 0.431 121 Y N 1.194 121.432 120.300 -0.103 0.000 2.128 121 Y HA -0.206 4.370 4.550 0.043 0.000 0.284 121 Y C 2.180 178.162 175.900 0.136 0.000 1.154 121 Y CA 1.848 60.032 58.100 0.139 0.000 1.149 121 Y CB -0.226 38.252 38.460 0.031 0.000 0.976 121 Y HN 0.002 nan 8.280 nan 0.000 0.505 122 R N -0.775 119.596 120.500 -0.215 0.000 2.105 122 R HA -0.228 4.138 4.340 0.043 0.000 0.239 122 R C 2.475 178.616 176.300 -0.264 0.000 1.135 122 R CA 1.551 57.490 56.100 -0.269 0.000 0.967 122 R CB -0.823 29.437 30.300 -0.067 0.000 0.861 122 R HN 0.578 nan 8.270 nan 0.000 0.442 123 H N -0.000 118.847 119.070 -0.371 0.000 2.299 123 H HA -0.144 4.438 4.556 0.043 0.000 0.302 123 H C 1.592 176.642 175.328 -0.463 0.000 1.078 123 H CA 1.752 57.520 56.048 -0.467 0.000 1.323 123 H CB -0.083 29.284 29.762 -0.658 0.000 1.381 123 H HN 0.167 nan 8.280 nan 0.000 0.498 124 Y N 0.740 120.778 120.300 -0.437 0.000 2.224 124 Y HA -0.098 4.478 4.550 0.043 0.000 0.289 124 Y C 3.016 178.688 175.900 -0.381 0.000 1.146 124 Y CA 1.180 58.950 58.100 -0.550 0.000 1.182 124 Y CB -0.680 37.253 38.460 -0.877 0.000 0.983 124 Y HN 0.348 nan 8.280 nan 0.000 0.524 125 A N -0.069 122.671 122.820 -0.132 0.000 1.898 125 A HA -0.094 4.252 4.320 0.043 0.000 0.216 125 A C 2.455 180.046 177.584 0.011 0.000 1.181 125 A CA 1.725 53.768 52.037 0.009 0.000 0.620 125 A CB -1.178 17.648 19.000 -0.290 0.000 0.819 125 A HN 0.381 nan 8.150 nan 0.000 0.442 126 A N -1.366 121.404 122.820 -0.084 0.000 1.930 126 A HA 0.035 4.380 4.320 0.043 0.000 0.217 126 A C 1.905 179.520 177.584 0.052 0.000 1.175 126 A CA 1.493 53.526 52.037 -0.007 0.000 0.627 126 A CB -0.634 18.365 19.000 -0.002 0.000 0.815 126 A HN 0.425 nan 8.150 nan 0.000 0.443 127 F N -0.077 119.670 119.950 -0.337 0.000 2.259 127 F HA 0.006 4.559 4.527 0.043 0.000 0.298 127 F C 2.278 177.959 175.800 -0.198 0.000 1.088 127 F CA 1.016 58.830 58.000 -0.310 0.000 1.358 127 F CB -0.504 38.257 39.000 -0.398 0.000 1.040 127 F HN 0.448 nan 8.300 nan 0.000 0.505 128 E N 0.229 120.464 120.200 0.058 0.000 2.047 128 E HA -0.234 4.142 4.350 0.043 0.000 0.191 128 E C 2.500 179.029 176.600 -0.118 0.000 0.987 128 E CA 1.048 57.481 56.400 0.056 0.000 0.799 128 E CB -0.092 29.736 29.700 0.213 0.000 0.752 128 E HN 0.218 nan 8.360 nan 0.000 0.449 129 R N 0.043 120.471 120.500 -0.120 0.000 2.096 129 R HA -0.195 4.171 4.340 0.043 0.000 0.240 129 R C 2.261 178.440 176.300 -0.202 0.000 1.139 129 R CA 1.540 57.519 56.100 -0.203 0.000 0.952 129 R CB -0.387 29.953 30.300 0.067 0.000 0.854 129 R HN 0.243 nan 8.270 nan 0.000 0.436 130 A N -0.536 122.170 122.820 -0.189 0.000 1.978 130 A HA -0.154 4.192 4.320 0.043 0.000 0.220 130 A C 2.064 179.467 177.584 -0.302 0.000 1.170 130 A CA 2.081 53.968 52.037 -0.250 0.000 0.636 130 A CB -0.587 18.191 19.000 -0.370 0.000 0.810 130 A HN 0.476 nan 8.150 nan 0.000 0.448 131 T N -1.713 112.636 114.554 -0.342 0.000 2.894 131 T HA 0.084 4.460 4.350 0.043 0.000 0.258 131 T C 1.270 175.604 174.700 -0.610 0.000 1.043 131 T CA 1.230 63.030 62.100 -0.501 0.000 1.141 131 T CB -0.257 68.224 68.868 -0.644 0.000 0.873 131 T HN 0.429 nan 8.240 nan 0.000 0.449 132 F N 1.467 121.140 119.950 -0.461 0.000 2.717 132 F HA 0.267 4.820 4.527 0.043 0.000 0.295 132 F C 1.191 176.831 175.800 -0.266 0.000 1.117 132 F CA -0.544 57.204 58.000 -0.421 0.000 1.361 132 F CB 0.096 38.792 39.000 -0.506 0.000 1.112 132 F HN 0.167 nan 8.300 nan 0.000 0.594 133 E N 1.547 121.681 120.200 -0.109 0.000 2.422 133 E HA -0.001 4.375 4.350 0.043 0.000 0.260 133 E C -0.317 176.293 176.600 0.016 0.000 1.108 133 E CA -0.434 55.985 56.400 0.032 0.000 0.943 133 E CB 0.388 30.107 29.700 0.032 0.000 0.961 133 E HN 0.302 nan 8.360 nan 0.000 0.443 134 Q N 0.322 120.163 119.800 0.069 0.000 2.386 134 Q HA 0.168 4.534 4.340 0.043 0.000 0.282 134 Q C 0.810 176.808 176.000 -0.003 0.000 1.050 134 Q CA 1.111 56.935 55.803 0.034 0.000 0.918 134 Q CB 0.609 29.382 28.738 0.059 0.000 1.266 134 Q HN 0.973 nan 8.270 nan 0.000 0.423 135 G N 1.159 109.946 108.800 -0.023 0.000 2.217 135 G HA2 -0.200 3.786 3.960 0.043 0.000 0.246 135 G HA3 -0.200 3.786 3.960 0.043 0.000 0.246 135 G C -0.064 174.801 174.900 -0.059 0.000 0.990 135 G CA -0.247 44.834 45.100 -0.032 0.000 0.627 135 G HN 0.388 nan 8.290 nan 0.000 0.522 136 K N 0.966 121.313 120.400 -0.087 0.000 2.118 136 K HA 0.570 4.916 4.320 0.043 0.000 0.264 136 K C 1.523 178.044 176.600 -0.132 0.000 1.000 136 K CA 0.265 56.480 56.287 -0.121 0.000 0.929 136 K CB 1.434 33.833 32.500 -0.168 0.000 1.021 136 K HN 0.414 nan 8.250 nan 0.000 0.463 137 S N -0.746 114.877 115.700 -0.128 0.000 2.548 137 S HA -0.007 4.488 4.470 0.043 0.000 0.215 137 S C 0.391 174.900 174.600 -0.152 0.000 0.976 137 S CA -0.252 57.876 58.200 -0.120 0.000 0.908 137 S CB -0.181 62.965 63.200 -0.091 0.000 0.781 137 S HN 0.502 nan 8.310 nan 0.000 0.519 138 T N 3.868 118.306 114.554 -0.194 0.000 2.822 138 T HA 0.101 4.477 4.350 0.043 0.000 0.288 138 T C -0.021 174.531 174.700 -0.247 0.000 0.991 138 T CA 0.392 62.359 62.100 -0.223 0.000 1.176 138 T CB 0.169 68.861 68.868 -0.294 0.000 0.951 138 T HN 0.362 nan 8.240 nan 0.000 0.526 139 K N 2.928 123.216 120.400 -0.187 0.000 2.298 139 K HA 0.365 4.711 4.320 0.043 0.000 0.280 139 K C -0.333 176.155 176.600 -0.187 0.000 1.032 139 K CA -0.323 55.862 56.287 -0.170 0.000 0.958 139 K CB 0.585 33.021 32.500 -0.107 0.000 0.978 139 K HN 0.478 nan 8.250 nan 0.000 0.472 140 L N 4.607 125.715 121.223 -0.192 0.000 2.318 140 L HA 0.383 4.749 4.340 0.043 0.000 0.277 140 L C -0.467 176.388 176.870 -0.026 0.000 1.008 140 L CA -0.424 54.316 54.840 -0.168 0.000 0.846 140 L CB 0.944 42.822 42.059 -0.302 0.000 1.220 140 L HN 0.480 nan 8.230 nan 0.000 0.423 141 M N 4.652 124.200 119.600 -0.088 0.000 2.077 141 M HA 0.451 4.957 4.480 0.043 0.000 0.348 141 M C -0.546 175.670 176.300 -0.140 0.000 1.252 141 M CA -0.060 55.210 55.300 -0.049 0.000 1.096 141 M CB 1.187 33.791 32.600 0.006 0.000 1.568 141 M HN 0.432 nan 8.290 nan 0.000 0.456 142 M N 3.099 122.695 119.600 -0.007 0.000 2.598 142 M HA 0.430 4.936 4.480 0.043 0.000 0.317 142 M C 0.640 176.932 176.300 -0.013 0.000 1.201 142 M CA -0.397 54.903 55.300 -0.000 0.000 0.971 142 M CB 1.577 34.265 32.600 0.146 0.000 1.657 142 M HN 0.752 nan 8.290 nan 0.000 0.470 143 L N 0.112 121.322 121.223 -0.022 0.000 2.425 143 L HA 0.135 4.501 4.340 0.043 0.000 0.215 143 L C 0.918 177.896 176.870 0.180 0.000 1.065 143 L CA 0.496 55.377 54.840 0.067 0.000 0.842 143 L CB 0.211 42.236 42.059 -0.057 0.000 1.033 143 L HN 0.885 nan 8.230 nan 0.000 0.474 144 T N -5.677 108.947 114.554 0.117 0.000 2.903 144 T HA 0.247 4.623 4.350 0.043 0.000 0.299 144 T C 0.148 174.885 174.700 0.062 0.000 1.093 144 T CA -0.728 61.451 62.100 0.131 0.000 1.002 144 T CB 2.160 71.102 68.868 0.124 0.000 1.127 144 T HN -0.165 nan 8.240 nan 0.000 0.488 145 D N 0.499 120.917 120.400 0.029 0.000 2.178 145 D HA -0.071 4.595 4.640 0.043 0.000 0.201 145 D C 1.742 178.019 176.300 -0.038 0.000 0.980 145 D CA 1.094 55.079 54.000 -0.026 0.000 0.842 145 D CB 0.034 40.806 40.800 -0.047 0.000 0.948 145 D HN 0.584 nan 8.370 nan 0.000 0.472 146 K N 1.293 121.683 120.400 -0.016 0.000 2.057 146 K HA -0.137 4.209 4.320 0.043 0.000 0.207 146 K C 1.986 178.567 176.600 -0.033 0.000 1.049 146 K CA 1.256 57.528 56.287 -0.026 0.000 0.931 146 K CB -0.321 32.174 32.500 -0.008 0.000 0.714 146 K HN 0.116 nan 8.250 nan 0.000 0.440 147 Q N -0.064 119.742 119.800 0.011 0.000 2.045 147 Q HA -0.170 4.195 4.340 0.043 0.000 0.206 147 Q C 2.180 178.251 176.000 0.119 0.000 0.991 147 Q CA 2.199 58.045 55.803 0.072 0.000 0.851 147 Q CB -0.278 28.583 28.738 0.205 0.000 0.911 147 Q HN 0.371 nan 8.270 nan 0.000 0.418 148 I N 0.433 121.001 120.570 -0.003 0.000 2.163 148 I HA -0.317 3.879 4.170 0.043 0.000 0.243 148 I C 2.457 178.455 176.117 -0.199 0.000 1.085 148 I CA 1.023 62.146 61.300 -0.294 0.000 1.347 148 I CB -0.512 37.175 38.000 -0.521 0.000 1.044 148 I HN 0.198 nan 8.210 nan 0.000 0.408 149 A N 0.637 123.383 122.820 -0.122 0.000 1.883 149 A HA -0.264 4.082 4.320 0.043 0.000 0.217 149 A C 1.953 179.504 177.584 -0.057 0.000 1.186 149 A CA 2.276 54.264 52.037 -0.082 0.000 0.624 149 A CB -0.670 18.287 19.000 -0.071 0.000 0.822 149 A HN 0.353 nan 8.150 nan 0.000 0.444 150 D N -0.802 119.547 120.400 -0.086 0.000 2.104 150 D HA -0.125 4.541 4.640 0.043 0.000 0.194 150 D C 1.604 177.867 176.300 -0.063 0.000 0.994 150 D CA 1.229 55.157 54.000 -0.121 0.000 0.830 150 D CB -0.484 40.141 40.800 -0.292 0.000 0.959 150 D HN 0.456 nan 8.370 nan 0.000 0.452 151 F N 1.179 121.170 119.950 0.069 0.000 2.171 151 F HA -0.086 4.467 4.527 0.042 0.000 0.300 151 F C 2.606 178.586 175.800 0.300 0.000 1.090 151 F CA 0.901 59.014 58.000 0.187 0.000 1.293 151 F CB -0.520 38.553 39.000 0.123 0.000 1.013 151 F HN -0.023 nan 8.300 nan 0.000 0.486 152 Q N 0.074 120.088 119.800 0.358 0.000 2.124 152 Q HA -0.239 4.127 4.340 0.043 0.000 0.202 152 Q C 2.290 178.359 176.000 0.114 0.000 0.977 152 Q CA 1.533 57.498 55.803 0.269 0.000 0.850 152 Q CB -0.264 28.563 28.738 0.149 0.000 0.901 152 Q HN 0.384 nan 8.270 nan 0.000 0.429 153 K N -0.002 120.393 120.400 -0.010 0.000 2.063 153 K HA -0.192 4.154 4.320 0.043 0.000 0.208 153 K C 1.664 178.057 176.600 -0.345 0.000 1.048 153 K CA 1.360 57.523 56.287 -0.206 0.000 0.928 153 K CB 0.062 32.366 32.500 -0.326 0.000 0.713 153 K HN 0.363 nan 8.250 nan 0.000 0.442 154 H N -2.118 116.840 119.070 -0.187 0.000 2.547 154 H HA 0.013 4.595 4.556 0.043 0.000 0.272 154 H C 0.742 175.727 175.328 -0.573 0.000 0.971 154 H CA 0.885 56.657 56.048 -0.459 0.000 1.245 154 H CB 0.509 29.831 29.762 -0.732 0.000 1.440 154 H HN 0.280 nan 8.280 nan 0.000 0.540 155 Y N -0.085 120.361 120.300 0.244 0.000 2.432 155 Y HA 0.108 4.683 4.550 0.043 0.000 0.252 155 Y C 0.487 176.499 175.900 0.187 0.000 1.097 155 Y CA -0.316 57.922 58.100 0.230 0.000 1.250 155 Y CB 0.625 39.270 38.460 0.309 0.000 1.245 155 Y HN -0.111 nan 8.280 nan 0.000 0.522 156 Q N 0.110 120.075 119.800 0.275 0.000 2.461 156 Q HA -0.173 4.192 4.340 0.043 0.000 0.273 156 Q C -0.114 176.033 176.000 0.245 0.000 1.163 156 Q CA 1.160 57.091 55.803 0.213 0.000 0.929 156 Q CB -2.576 26.244 28.738 0.136 0.000 1.334 156 Q HN 0.266 nan 8.270 nan 0.000 0.499 157 T N 1.244 116.007 114.554 0.348 0.000 2.933 157 T HA 0.065 4.440 4.350 0.043 0.000 0.306 157 T C 0.457 175.271 174.700 0.189 0.000 1.045 157 T CA -0.080 62.170 62.100 0.250 0.000 1.143 157 T CB 0.355 69.406 68.868 0.306 0.000 1.003 157 T HN 0.180 nan 8.240 nan 0.000 0.540 158 E N 5.054 125.285 120.200 0.053 0.000 2.606 158 E HA 0.032 4.408 4.350 0.043 0.000 0.248 158 E C -1.533 175.109 176.600 0.070 0.000 1.005 158 E CA -1.015 55.412 56.400 0.046 0.000 0.946 158 E CB 0.245 29.938 29.700 -0.012 0.000 0.928 158 E HN 0.353 nan 8.360 nan 0.000 0.494 159 P HA -0.258 nan 4.420 nan 0.000 0.217 159 P C 1.046 178.492 177.300 0.243 0.000 1.148 159 P CA 1.167 64.463 63.100 0.328 0.000 0.828 159 P CB 0.163 31.992 31.700 0.215 0.000 0.783 160 E N 0.403 120.664 120.200 0.101 0.000 2.265 160 E HA -0.190 4.186 4.350 0.043 0.000 0.196 160 E C 1.683 178.285 176.600 0.004 0.000 0.996 160 E CA 1.089 57.524 56.400 0.057 0.000 0.832 160 E CB -0.686 29.030 29.700 0.026 0.000 0.756 160 E HN 0.301 nan 8.360 nan 0.000 0.491 161 R N -0.302 120.136 120.500 -0.103 0.000 2.193 161 R HA 0.111 4.477 4.340 0.043 0.000 0.213 161 R C 0.199 176.358 176.300 -0.235 0.000 1.055 161 R CA 0.223 56.185 56.100 -0.231 0.000 0.995 161 R CB -0.088 29.981 30.300 -0.384 0.000 0.893 161 R HN 0.063 nan 8.270 nan 0.000 0.459 162 F N 1.256 121.223 119.950 0.028 0.000 2.412 162 F HA 0.204 4.756 4.527 0.043 0.000 0.348 162 F C 0.346 176.167 175.800 0.033 0.000 1.102 162 F CA -0.047 57.979 58.000 0.043 0.000 1.196 162 F CB 0.868 39.920 39.000 0.086 0.000 1.144 162 F HN -0.190 nan 8.300 nan 0.000 0.541 163 Q N 3.523 123.458 119.800 0.226 0.000 2.275 163 Q HA 0.390 4.755 4.340 0.043 0.000 0.266 163 Q C -0.963 175.119 176.000 0.137 0.000 1.002 163 Q CA -0.744 55.148 55.803 0.147 0.000 0.761 163 Q CB 3.123 31.915 28.738 0.091 0.000 1.255 163 Q HN 0.657 nan 8.270 nan 0.000 0.446 164 I N 3.291 123.936 120.570 0.125 0.000 2.529 164 I HA 0.189 4.385 4.170 0.043 0.000 0.284 164 I C -1.025 175.164 176.117 0.120 0.000 1.082 164 I CA -0.201 61.169 61.300 0.116 0.000 1.406 164 I CB 0.485 38.547 38.000 0.103 0.000 1.405 164 I HN 0.515 nan 8.210 nan 0.000 0.548 165 L N 8.588 129.893 121.223 0.138 0.000 2.334 165 L HA 0.559 4.925 4.340 0.043 0.000 0.275 165 L C -2.117 174.858 176.870 0.175 0.000 1.036 165 L CA -1.906 53.029 54.840 0.158 0.000 0.807 165 L CB 0.951 43.132 42.059 0.202 0.000 1.231 165 L HN 0.478 nan 8.230 nan 0.000 0.438 166 P HA 0.269 nan 4.420 nan 0.000 0.274 166 P C -2.606 174.773 177.300 0.132 0.000 1.256 166 P CA -1.405 61.770 63.100 0.125 0.000 0.795 166 P CB -0.266 31.480 31.700 0.078 0.000 1.038 167 P HA 0.200 nan 4.420 nan 0.000 0.273 167 P C 0.336 177.662 177.300 0.043 0.000 1.250 167 P CA 0.152 63.268 63.100 0.026 0.000 0.793 167 P CB 0.242 31.754 31.700 -0.314 0.000 1.011 168 G N 0.659 109.529 108.800 0.117 0.000 4.864 168 G HA2 0.322 4.308 3.960 0.043 0.000 0.280 168 G HA3 0.322 4.308 3.960 0.043 0.000 0.280 168 G C -0.433 174.574 174.900 0.179 0.000 1.239 168 G CA 0.007 45.189 45.100 0.137 0.000 0.951 168 G HN 0.246 nan 8.290 nan 0.000 0.583 169 I N 1.352 121.995 120.570 0.122 0.000 2.618 169 I HA 0.159 4.355 4.170 0.043 0.000 0.284 169 I C 0.140 176.469 176.117 0.352 0.000 1.146 169 I CA -1.134 60.288 61.300 0.204 0.000 1.425 169 I CB -0.009 38.020 38.000 0.050 0.000 1.383 169 I HN 0.190 nan 8.210 nan 0.000 0.562 170 Y N 8.460 128.819 120.300 0.098 0.000 2.511 170 Y HA 0.116 4.694 4.550 0.046 0.000 0.332 170 Y C -1.020 174.930 175.900 0.084 0.000 1.177 170 Y CA -1.820 56.324 58.100 0.072 0.000 1.422 170 Y CB -0.233 38.244 38.460 0.027 0.000 1.271 170 Y HN 0.524 nan 8.280 nan 0.000 0.550 171 P HA -0.165 nan 4.420 nan 0.000 0.222 171 P C 0.766 178.089 177.300 0.038 0.000 1.147 171 P CA 1.598 64.710 63.100 0.020 0.000 0.790 171 P CB 0.158 31.798 31.700 -0.100 0.000 0.780 172 D N -0.120 120.333 120.400 0.088 0.000 2.350 172 D HA -0.139 4.526 4.640 0.043 0.000 0.216 172 D C 1.483 177.817 176.300 0.056 0.000 0.968 172 D CA 0.462 54.498 54.000 0.059 0.000 0.894 172 D CB -0.206 40.637 40.800 0.072 0.000 0.909 172 D HN 0.095 nan 8.370 nan 0.000 0.520 173 R N 0.637 121.188 120.500 0.084 0.000 2.240 173 R HA 0.119 4.484 4.340 0.043 0.000 0.203 173 R C 0.959 177.315 176.300 0.093 0.000 1.011 173 R CA 0.102 56.248 56.100 0.076 0.000 1.007 173 R CB -0.140 30.210 30.300 0.083 0.000 0.911 173 R HN 0.094 nan 8.270 nan 0.000 0.468 174 K N 0.812 121.262 120.400 0.083 0.000 2.448 174 K HA -0.106 4.240 4.320 0.043 0.000 0.278 174 K C 0.686 177.308 176.600 0.037 0.000 1.009 174 K CA -0.010 56.324 56.287 0.077 0.000 0.995 174 K CB 0.389 32.874 32.500 -0.025 0.000 0.917 174 K HN 0.128 nan 8.250 nan 0.000 0.481 175 Y N 1.860 122.196 120.300 0.060 0.000 2.193 175 Y HA -0.242 4.333 4.550 0.042 0.000 0.285 175 Y C 1.728 177.655 175.900 0.044 0.000 1.166 175 Y CA 1.571 59.704 58.100 0.055 0.000 1.181 175 Y CB -0.499 37.995 38.460 0.057 0.000 0.976 175 Y HN 0.543 nan 8.280 nan 0.000 0.520 176 S N -0.962 114.173 115.700 -0.943 0.000 2.561 176 S HA -0.010 4.486 4.470 0.043 0.000 0.225 176 S C 1.160 175.588 174.600 -0.287 0.000 0.977 176 S CA 0.519 58.295 58.200 -0.707 0.000 0.926 176 S CB -0.146 62.523 63.200 -0.886 0.000 0.769 176 S HN 0.524 nan 8.310 nan 0.000 0.533 177 E N 1.006 121.089 120.200 -0.194 0.000 2.476 177 E HA 0.220 4.596 4.350 0.043 0.000 0.196 177 E C -0.131 176.458 176.600 -0.018 0.000 1.029 177 E CA 0.092 56.436 56.400 -0.092 0.000 0.896 177 E CB 0.146 29.800 29.700 -0.077 0.000 1.012 177 E HN 0.566 nan 8.360 nan 0.000 0.475 178 Q N 0.542 120.347 119.800 0.009 0.000 2.227 178 Q HA 0.310 4.676 4.340 0.043 0.000 0.245 178 Q C 0.990 177.023 176.000 0.055 0.000 0.926 178 Q CA -0.573 55.281 55.803 0.084 0.000 0.895 178 Q CB 1.404 30.229 28.738 0.145 0.000 1.230 178 Q HN 0.228 nan 8.270 nan 0.000 0.450 179 I N -1.180 119.433 120.570 0.072 0.000 2.948 179 I HA 0.160 4.356 4.170 0.043 0.000 0.290 179 I C -2.010 174.096 176.117 -0.019 0.000 1.226 179 I CA -1.724 59.583 61.300 0.012 0.000 1.413 179 I CB -0.261 37.734 38.000 -0.008 0.000 1.352 179 I HN 0.243 nan 8.210 nan 0.000 0.597 180 P HA 0.078 nan 4.420 nan 0.000 0.269 180 P C -0.561 176.699 177.300 -0.066 0.000 1.209 180 P CA 0.218 63.301 63.100 -0.029 0.000 0.776 180 P CB 0.229 31.915 31.700 -0.023 0.000 0.876 181 N N -0.549 118.118 118.700 -0.055 0.000 2.741 181 N HA -0.176 4.590 4.740 0.043 0.000 0.251 181 N C 1.034 176.451 175.510 -0.154 0.000 1.112 181 N CA 1.275 54.275 53.050 -0.083 0.000 0.750 181 N CB -1.940 36.496 38.487 -0.086 0.000 1.119 181 N HN 0.572 nan 8.380 nan 0.000 0.561 182 S N 0.012 115.622 115.700 -0.150 0.000 2.374 182 S HA -0.244 4.251 4.470 0.043 0.000 0.227 182 S C 1.804 176.306 174.600 -0.164 0.000 1.037 182 S CA 1.390 59.429 58.200 -0.268 0.000 1.024 182 S CB -0.155 63.058 63.200 0.022 0.000 0.861 182 S HN 0.577 nan 8.310 nan 0.000 0.456 183 R N 1.426 121.909 120.500 -0.029 0.000 2.080 183 R HA -0.149 4.217 4.340 0.043 0.000 0.236 183 R C 2.614 178.897 176.300 -0.029 0.000 1.137 183 R CA 1.864 57.970 56.100 0.010 0.000 0.943 183 R CB -0.459 29.848 30.300 0.012 0.000 0.846 183 R HN 0.730 nan 8.270 nan 0.000 0.431 184 E N 0.312 120.475 120.200 -0.062 0.000 2.051 184 E HA -0.200 4.176 4.350 0.043 0.000 0.192 184 E C 2.071 178.618 176.600 -0.089 0.000 0.991 184 E CA 1.522 57.884 56.400 -0.063 0.000 0.799 184 E CB -0.103 29.561 29.700 -0.060 0.000 0.748 184 E HN 0.451 nan 8.360 nan 0.000 0.449 185 I N 0.208 120.667 120.570 -0.185 0.000 2.179 185 I HA -0.281 3.915 4.170 0.043 0.000 0.242 185 I C 2.078 178.111 176.117 -0.140 0.000 1.088 185 I CA 1.156 62.312 61.300 -0.240 0.000 1.357 185 I CB -0.328 37.402 38.000 -0.451 0.000 1.051 185 I HN 0.197 nan 8.210 nan 0.000 0.409 186 Y N 0.656 120.949 120.300 -0.013 0.000 2.395 186 Y HA -0.036 4.540 4.550 0.044 0.000 0.293 186 Y C 2.590 178.470 175.900 -0.033 0.000 1.123 186 Y CA 0.454 58.542 58.100 -0.019 0.000 1.227 186 Y CB -0.724 37.724 38.460 -0.019 0.000 1.012 186 Y HN 0.029 nan 8.280 nan 0.000 0.552 187 R N -0.044 120.506 120.500 0.084 0.000 2.073 187 R HA -0.209 4.157 4.340 0.043 0.000 0.234 187 R C 2.286 178.596 176.300 0.017 0.000 1.134 187 R CA 1.657 57.765 56.100 0.013 0.000 0.952 187 R CB -0.391 29.897 30.300 -0.020 0.000 0.850 187 R HN 0.388 nan 8.270 nan 0.000 0.433 188 Q N 1.052 120.862 119.800 0.016 0.000 2.084 188 Q HA -0.226 4.140 4.340 0.043 0.000 0.202 188 Q C 2.077 178.103 176.000 0.043 0.000 0.978 188 Q CA 1.683 57.497 55.803 0.018 0.000 0.844 188 Q CB 0.025 28.764 28.738 0.002 0.000 0.898 188 Q HN 0.171 nan 8.270 nan 0.000 0.426 189 K N 0.128 120.571 120.400 0.071 0.000 2.103 189 K HA -0.172 4.174 4.320 0.043 0.000 0.207 189 K C 0.708 177.359 176.600 0.084 0.000 1.048 189 K CA 1.842 58.184 56.287 0.092 0.000 0.930 189 K CB 0.014 32.608 32.500 0.157 0.000 0.716 189 K HN 0.215 nan 8.250 nan 0.000 0.444 190 N N -0.816 117.938 118.700 0.089 0.000 2.268 190 N HA 0.124 4.890 4.740 0.043 0.000 0.204 190 N C -0.015 175.572 175.510 0.129 0.000 1.124 190 N CA 0.516 53.641 53.050 0.125 0.000 0.838 190 N CB 1.250 39.823 38.487 0.144 0.000 0.994 190 N HN 0.393 nan 8.380 nan 0.000 0.489 191 G N 0.741 109.585 108.800 0.074 0.000 2.176 191 G HA2 -0.234 3.751 3.960 0.043 0.000 0.252 191 G HA3 -0.234 3.751 3.960 0.043 0.000 0.252 191 G C -0.234 174.678 174.900 0.020 0.000 1.024 191 G CA -0.224 44.909 45.100 0.055 0.000 0.755 191 G HN 0.189 nan 8.290 nan 0.000 0.507 192 I N 0.570 121.132 120.570 -0.013 0.000 2.325 192 I HA 0.315 4.511 4.170 0.043 0.000 0.291 192 I C 0.882 176.976 176.117 -0.038 0.000 1.019 192 I CA -0.743 60.522 61.300 -0.059 0.000 1.302 192 I CB 0.968 38.894 38.000 -0.125 0.000 1.401 192 I HN 0.083 nan 8.210 nan 0.000 0.485 193 K N 4.248 124.627 120.400 -0.035 0.000 2.202 193 K HA 0.105 4.451 4.320 0.043 0.000 0.264 193 K C 1.140 177.722 176.600 -0.030 0.000 1.010 193 K CA -0.433 55.839 56.287 -0.025 0.000 0.940 193 K CB 1.332 33.820 32.500 -0.020 0.000 0.983 193 K HN 0.510 nan 8.250 nan 0.000 0.475 194 E N 1.490 121.677 120.200 -0.022 0.000 2.114 194 E HA -0.289 4.087 4.350 0.043 0.000 0.199 194 E C 1.551 178.137 176.600 -0.024 0.000 1.008 194 E CA 1.579 57.966 56.400 -0.022 0.000 0.810 194 E CB 0.252 29.942 29.700 -0.016 0.000 0.739 194 E HN 0.541 nan 8.360 nan 0.000 0.456 195 Q N 0.495 120.282 119.800 -0.021 0.000 2.392 195 Q HA 0.018 4.384 4.340 0.043 0.000 0.203 195 Q C 0.098 176.083 176.000 -0.025 0.000 0.917 195 Q CA 0.181 55.972 55.803 -0.019 0.000 0.939 195 Q CB 0.153 28.885 28.738 -0.010 0.000 1.063 195 Q HN 0.312 nan 8.270 nan 0.000 0.516 196 Q N 1.406 121.184 119.800 -0.037 0.000 2.354 196 Q HA 0.250 4.616 4.340 0.043 0.000 0.244 196 Q C -0.855 175.115 176.000 -0.051 0.000 0.969 196 Q CA -0.138 55.637 55.803 -0.047 0.000 0.885 196 Q CB 0.643 29.345 28.738 -0.061 0.000 1.241 196 Q HN 0.293 nan 8.270 nan 0.000 0.461 197 N N 1.288 119.960 118.700 -0.047 0.000 2.422 197 N HA 0.294 5.060 4.740 0.043 0.000 0.266 197 N C -1.366 174.099 175.510 -0.075 0.000 1.007 197 N CA -0.446 52.576 53.050 -0.046 0.000 0.941 197 N CB 0.816 39.290 38.487 -0.022 0.000 1.115 197 N HN 0.228 nan 8.380 nan 0.000 0.492 198 L N 4.233 125.390 121.223 -0.109 0.000 2.262 198 L HA 0.441 4.807 4.340 0.043 0.000 0.288 198 L C -1.246 175.547 176.870 -0.128 0.000 1.035 198 L CA -0.417 54.311 54.840 -0.186 0.000 0.820 198 L CB 0.399 42.273 42.059 -0.308 0.000 1.204 198 L HN 0.450 nan 8.230 nan 0.000 0.424 199 L N 5.571 126.741 121.223 -0.089 0.000 2.312 199 L HA 0.495 4.860 4.340 0.043 0.000 0.281 199 L C -0.680 176.170 176.870 -0.034 0.000 1.070 199 L CA -0.718 54.099 54.840 -0.037 0.000 0.805 199 L CB 1.539 43.596 42.059 -0.003 0.000 1.174 199 L HN 0.521 nan 8.230 nan 0.000 0.434 200 L N 3.475 124.693 121.223 -0.009 0.000 2.381 200 L HA 0.461 4.827 4.340 0.043 0.000 0.274 200 L C -0.749 176.150 176.870 0.048 0.000 0.988 200 L CA -0.022 54.833 54.840 0.025 0.000 0.824 200 L CB 1.942 44.000 42.059 -0.002 0.000 1.263 200 L HN 0.658 nan 8.230 nan 0.000 0.410 201 Q N 3.688 123.524 119.800 0.060 0.000 2.310 201 Q HA 0.752 5.118 4.340 0.043 0.000 0.270 201 Q C -2.093 173.964 176.000 0.095 0.000 1.025 201 Q CA -0.604 55.239 55.803 0.067 0.000 0.772 201 Q CB 2.081 30.814 28.738 -0.008 0.000 1.253 201 Q HN 0.580 nan 8.270 nan 0.000 0.450 202 V N 2.941 122.946 119.914 0.151 0.000 2.588 202 V HA 0.984 5.130 4.120 0.043 0.000 0.304 202 V C -0.058 176.165 176.094 0.215 0.000 1.042 202 V CA 0.042 62.434 62.300 0.153 0.000 0.877 202 V CB 1.730 33.610 31.823 0.094 0.000 0.996 202 V HN 0.924 nan 8.190 nan 0.000 0.425 203 G N 2.434 111.379 108.800 0.242 0.000 2.322 203 G HA2 0.223 4.209 3.960 0.043 0.000 0.289 203 G HA3 0.223 4.209 3.960 0.043 0.000 0.289 203 G C -0.307 174.751 174.900 0.263 0.000 1.687 203 G CA -0.375 44.875 45.100 0.251 0.000 0.944 203 G HN 0.504 nan 8.290 nan 0.000 0.718 204 S N 0.548 116.356 115.700 0.180 0.000 2.677 204 S HA 0.298 4.794 4.470 0.043 0.000 0.246 204 S C 0.021 174.587 174.600 -0.056 0.000 1.005 204 S CA 0.171 58.410 58.200 0.064 0.000 1.062 204 S CB 0.099 63.436 63.200 0.228 0.000 0.778 204 S HN 0.599 nan 8.310 nan 0.000 0.461 205 D N 0.189 120.588 120.400 -0.001 0.000 2.381 205 D HA 0.222 4.887 4.640 0.043 0.000 0.245 205 D C 0.262 176.616 176.300 0.090 0.000 1.297 205 D CA -0.477 53.513 54.000 -0.016 0.000 0.931 205 D CB -0.141 40.692 40.800 0.055 0.000 1.334 205 D HN -0.050 nan 8.370 nan 0.000 0.535 206 F N 1.389 121.298 119.950 -0.068 0.000 2.102 206 F HA 0.040 4.586 4.527 0.032 0.000 0.298 206 F C 2.475 178.140 175.800 -0.224 0.000 1.105 206 F CA 1.395 59.211 58.000 -0.308 0.000 1.239 206 F CB -1.188 37.375 39.000 -0.728 0.000 0.991 206 F HN 0.444 nan 8.300 nan 0.000 0.474 207 G N -0.383 108.584 108.800 0.280 0.000 2.433 207 G HA2 -0.301 3.685 3.960 0.043 0.000 0.216 207 G HA3 -0.301 3.685 3.960 0.043 0.000 0.216 207 G C 1.859 176.874 174.900 0.193 0.000 1.186 207 G CA 0.878 46.197 45.100 0.364 0.000 0.779 207 G HN 0.293 nan 8.290 nan 0.000 0.543 208 R N 0.620 121.199 120.500 0.132 0.000 2.096 208 R HA -0.024 4.342 4.340 0.043 0.000 0.235 208 R C 1.958 178.361 176.300 0.171 0.000 1.127 208 R CA 1.466 57.643 56.100 0.128 0.000 0.968 208 R CB -0.166 30.189 30.300 0.091 0.000 0.861 208 R HN 0.271 nan 8.270 nan 0.000 0.440 209 K N -0.867 119.583 120.400 0.082 0.000 2.458 209 K HA 0.139 4.484 4.320 0.043 0.000 0.194 209 K C 0.419 176.924 176.600 -0.160 0.000 1.024 209 K CA 0.498 56.720 56.287 -0.107 0.000 1.108 209 K CB 0.777 33.188 32.500 -0.148 0.000 0.846 209 K HN 0.450 nan 8.250 nan 0.000 0.518 210 G N 1.055 109.887 108.800 0.053 0.000 2.182 210 G HA2 -0.235 3.751 3.960 0.043 0.000 0.248 210 G HA3 -0.235 3.751 3.960 0.043 0.000 0.248 210 G C 0.752 175.627 174.900 -0.042 0.000 1.042 210 G CA 0.173 45.265 45.100 -0.013 0.000 0.775 210 G HN 0.142 nan 8.290 nan 0.000 0.501 211 V N 1.209 121.079 119.914 -0.073 0.000 2.392 211 V HA -0.240 3.906 4.120 0.043 0.000 0.249 211 V C 2.910 179.035 176.094 0.051 0.000 1.059 211 V CA 2.784 64.981 62.300 -0.171 0.000 1.051 211 V CB -0.335 31.138 31.823 -0.585 0.000 0.658 211 V HN 0.808 nan 8.190 nan 0.000 0.455 212 D N 0.561 121.126 120.400 0.275 0.000 2.123 212 D HA -0.271 4.395 4.640 0.043 0.000 0.196 212 D C 2.114 178.521 176.300 0.178 0.000 0.992 212 D CA 1.484 55.680 54.000 0.328 0.000 0.833 212 D CB -0.443 40.580 40.800 0.372 0.000 0.954 212 D HN 0.408 nan 8.370 nan 0.000 0.455 213 R N 0.624 121.185 120.500 0.101 0.000 2.096 213 R HA -0.017 4.349 4.340 0.043 0.000 0.235 213 R C 2.770 179.119 176.300 0.082 0.000 1.127 213 R CA 1.389 57.526 56.100 0.061 0.000 0.968 213 R CB -0.190 30.019 30.300 -0.151 0.000 0.861 213 R HN 0.125 nan 8.270 nan 0.000 0.440 214 S N 0.845 116.566 115.700 0.036 0.000 2.368 214 S HA -0.068 4.428 4.470 0.043 0.000 0.224 214 S C 1.965 176.592 174.600 0.044 0.000 1.029 214 S CA 1.024 59.242 58.200 0.029 0.000 0.988 214 S CB -0.133 63.056 63.200 -0.018 0.000 0.838 214 S HN 0.205 nan 8.310 nan 0.000 0.462 215 I N 1.658 122.265 120.570 0.061 0.000 2.226 215 I HA -0.155 4.041 4.170 0.043 0.000 0.245 215 I C 2.560 178.727 176.117 0.084 0.000 1.100 215 I CA 1.061 62.406 61.300 0.076 0.000 1.374 215 I CB -0.366 37.711 38.000 0.127 0.000 1.057 215 I HN 0.227 nan 8.210 nan 0.000 0.413 216 E N 1.048 121.309 120.200 0.101 0.000 2.085 216 E HA -0.232 4.144 4.350 0.043 0.000 0.194 216 E C 2.349 178.998 176.600 0.083 0.000 0.994 216 E CA 1.566 58.024 56.400 0.097 0.000 0.801 216 E CB -0.242 29.530 29.700 0.120 0.000 0.743 216 E HN 0.531 nan 8.360 nan 0.000 0.453 217 A N 1.417 124.288 122.820 0.086 0.000 1.898 217 A HA -0.152 4.194 4.320 0.043 0.000 0.216 217 A C 2.270 179.888 177.584 0.056 0.000 1.181 217 A CA 1.229 53.309 52.037 0.072 0.000 0.620 217 A CB -0.639 18.408 19.000 0.079 0.000 0.819 217 A HN 0.239 nan 8.150 nan 0.000 0.442 218 L N -0.025 121.229 121.223 0.052 0.000 2.012 218 L HA -0.128 4.238 4.340 0.043 0.000 0.210 218 L C 2.584 179.482 176.870 0.046 0.000 1.073 218 L CA 2.457 57.323 54.840 0.044 0.000 0.748 218 L CB -0.694 41.387 42.059 0.037 0.000 0.891 218 L HN 0.324 nan 8.230 nan 0.000 0.431 219 A N -1.080 121.771 122.820 0.051 0.000 2.015 219 A HA -0.160 4.185 4.320 0.043 0.000 0.219 219 A C 2.404 180.014 177.584 0.044 0.000 1.163 219 A CA 1.587 53.654 52.037 0.049 0.000 0.646 219 A CB -0.980 18.052 19.000 0.053 0.000 0.806 219 A HN 0.688 nan 8.150 nan 0.000 0.448 220 S N -0.637 115.089 115.700 0.043 0.000 2.522 220 S HA 0.197 4.693 4.470 0.043 0.000 0.227 220 S C 0.638 175.257 174.600 0.031 0.000 0.986 220 S CA -0.267 57.955 58.200 0.036 0.000 0.929 220 S CB -0.667 62.554 63.200 0.035 0.000 0.769 220 S HN 0.389 nan 8.310 nan 0.000 0.529 221 L N 2.219 123.463 121.223 0.035 0.000 2.461 221 L HA 0.307 4.673 4.340 0.043 0.000 0.272 221 L C -2.165 174.724 176.870 0.031 0.000 1.197 221 L CA -2.042 52.817 54.840 0.032 0.000 0.836 221 L CB -0.179 41.902 42.059 0.036 0.000 1.105 221 L HN 0.059 nan 8.230 nan 0.000 0.477 222 P HA -0.044 nan 4.420 nan 0.000 0.268 222 P C 0.467 177.786 177.300 0.032 0.000 1.208 222 P CA -0.033 63.081 63.100 0.023 0.000 0.777 222 P CB 0.570 32.281 31.700 0.018 0.000 0.875 223 E N 0.975 121.191 120.200 0.026 0.000 2.065 223 E HA -0.236 4.140 4.350 0.043 0.000 0.201 223 E C 1.588 178.219 176.600 0.051 0.000 1.016 223 E CA 2.092 58.510 56.400 0.030 0.000 0.818 223 E CB -0.192 29.512 29.700 0.007 0.000 0.749 223 E HN 0.372 nan 8.360 nan 0.000 0.453 224 S N 0.295 116.021 115.700 0.042 0.000 2.368 224 S HA -0.141 4.355 4.470 0.043 0.000 0.224 224 S C 1.816 176.471 174.600 0.091 0.000 1.029 224 S CA 0.852 59.090 58.200 0.064 0.000 0.988 224 S CB -0.281 62.941 63.200 0.038 0.000 0.838 224 S HN 0.234 nan 8.310 nan 0.000 0.462 225 L N 2.198 123.457 121.223 0.059 0.000 2.017 225 L HA 0.010 4.376 4.340 0.043 0.000 0.208 225 L C 2.314 179.220 176.870 0.059 0.000 1.073 225 L CA 1.740 56.609 54.840 0.049 0.000 0.745 225 L CB -0.586 41.492 42.059 0.032 0.000 0.894 225 L HN 0.128 nan 8.230 nan 0.000 0.432 226 R N -1.666 118.875 120.500 0.068 0.000 2.091 226 R HA -0.274 4.092 4.340 0.043 0.000 0.238 226 R C 2.441 178.802 176.300 0.102 0.000 1.136 226 R CA 1.779 57.923 56.100 0.074 0.000 0.959 226 R CB -0.436 29.907 30.300 0.071 0.000 0.856 226 R HN 0.589 nan 8.270 nan 0.000 0.437 227 H N -0.759 118.324 119.070 0.022 0.000 2.456 227 H HA -0.060 4.523 4.556 0.044 0.000 0.296 227 H C 1.381 176.726 175.328 0.028 0.000 1.079 227 H CA 1.736 57.799 56.048 0.026 0.000 1.322 227 H CB -0.125 29.650 29.762 0.021 0.000 1.388 227 H HN 0.090 nan 8.280 nan 0.000 0.538 228 N N -0.496 118.204 118.700 0.001 0.000 2.268 228 N HA 0.062 4.828 4.740 0.043 0.000 0.204 228 N C -0.641 174.848 175.510 -0.036 0.000 1.124 228 N CA 0.535 53.554 53.050 -0.051 0.000 0.838 228 N CB 0.289 38.775 38.487 -0.001 0.000 0.994 228 N HN 0.263 nan 8.380 nan 0.000 0.489 229 T N 1.098 115.643 114.554 -0.016 0.000 2.824 229 T HA 0.526 4.901 4.350 0.043 0.000 0.282 229 T C -0.541 174.167 174.700 0.015 0.000 0.993 229 T CA -0.452 61.647 62.100 -0.003 0.000 0.967 229 T CB 1.492 70.368 68.868 0.014 0.000 0.960 229 T HN 0.104 nan 8.240 nan 0.000 0.441 230 L N 3.034 124.265 121.223 0.012 0.000 2.333 230 L HA 0.727 5.093 4.340 0.043 0.000 0.269 230 L C -1.041 175.869 176.870 0.066 0.000 1.010 230 L CA -1.337 53.550 54.840 0.077 0.000 0.818 230 L CB 1.851 43.960 42.059 0.082 0.000 1.306 230 L HN 0.386 nan 8.230 nan 0.000 0.430 231 L N 1.750 123.057 121.223 0.140 0.000 2.349 231 L HA 0.568 4.934 4.340 0.043 0.000 0.278 231 L C -1.245 175.783 176.870 0.264 0.000 0.996 231 L CA 0.019 54.921 54.840 0.102 0.000 0.825 231 L CB 1.223 43.279 42.059 -0.004 0.000 1.243 231 L HN 0.161 nan 8.230 nan 0.000 0.412 232 F N 5.040 124.977 119.950 -0.022 0.000 2.411 232 F HA 0.508 5.076 4.527 0.069 0.000 0.350 232 F C 0.106 175.869 175.800 -0.062 0.000 1.114 232 F CA -0.764 57.263 58.000 0.045 0.000 1.135 232 F CB 1.662 40.719 39.000 0.094 0.000 1.120 232 F HN 0.127 nan 8.300 nan 0.000 0.495 233 V N 5.252 125.131 119.914 -0.058 0.000 2.357 233 V HA 0.503 4.649 4.120 0.043 0.000 0.284 233 V C -0.494 175.601 176.094 0.002 0.000 1.018 233 V CA -0.729 61.439 62.300 -0.220 0.000 0.841 233 V CB 1.672 33.101 31.823 -0.656 0.000 0.991 233 V HN 0.427 nan 8.190 nan 0.000 0.437 234 V N 4.065 124.051 119.914 0.120 0.000 2.483 234 V HA 1.005 5.151 4.120 0.043 0.000 0.297 234 V C 0.394 176.681 176.094 0.321 0.000 1.027 234 V CA 0.091 62.532 62.300 0.235 0.000 0.855 234 V CB 1.364 33.266 31.823 0.131 0.000 0.995 234 V HN 1.122 nan 8.190 nan 0.000 0.424 235 G N 3.354 112.377 108.800 0.372 0.000 2.325 235 G HA2 0.338 4.323 3.960 0.043 0.000 0.297 235 G HA3 0.338 4.323 3.960 0.043 0.000 0.297 235 G C -1.313 173.621 174.900 0.056 0.000 1.448 235 G CA -0.763 44.477 45.100 0.232 0.000 0.838 235 G HN 0.557 nan 8.290 nan 0.000 0.579 236 Q N 0.618 120.415 119.800 -0.006 0.000 2.837 236 Q HA 0.434 4.799 4.340 0.043 0.000 0.235 236 Q C -0.809 175.054 176.000 -0.228 0.000 1.348 236 Q CA -0.002 55.771 55.803 -0.050 0.000 0.990 236 Q CB 0.069 28.890 28.738 0.140 0.000 1.570 236 Q HN 0.484 nan 8.270 nan 0.000 0.575 237 D N 0.990 121.133 120.400 -0.427 0.000 2.615 237 D HA 0.260 4.926 4.640 0.043 0.000 0.267 237 D C -1.367 174.703 176.300 -0.383 0.000 1.236 237 D CA -0.643 52.987 54.000 -0.616 0.000 0.839 237 D CB 1.420 41.461 40.800 -1.265 0.000 1.380 237 D HN 0.193 nan 8.370 nan 0.000 0.433 238 K N 1.823 122.108 120.400 -0.193 0.000 2.276 238 K HA 0.306 4.652 4.320 0.043 0.000 0.285 238 K C -1.645 175.075 176.600 0.200 0.000 1.062 238 K CA -1.366 54.922 56.287 0.002 0.000 0.918 238 K CB 1.383 33.875 32.500 -0.013 0.000 1.055 238 K HN 0.183 nan 8.250 nan 0.000 0.477 239 P HA -0.095 nan 4.420 nan 0.000 0.233 239 P C 0.991 178.196 177.300 -0.158 0.000 1.167 239 P CA 0.550 63.629 63.100 -0.034 0.000 0.770 239 P CB 0.195 31.552 31.700 -0.572 0.000 0.837 240 R N 1.651 122.091 120.500 -0.099 0.000 2.136 240 R HA -0.216 4.149 4.340 0.043 0.000 0.242 240 R C 1.886 178.077 176.300 -0.181 0.000 1.131 240 R CA 2.259 58.273 56.100 -0.143 0.000 0.937 240 R CB -0.410 29.831 30.300 -0.098 0.000 0.863 240 R HN 0.085 nan 8.270 nan 0.000 0.435 241 K N -0.805 119.449 120.400 -0.243 0.000 2.147 241 K HA -0.143 4.203 4.320 0.043 0.000 0.205 241 K C 1.896 178.198 176.600 -0.497 0.000 1.049 241 K CA 1.774 57.794 56.287 -0.445 0.000 0.936 241 K CB -0.134 31.941 32.500 -0.708 0.000 0.722 241 K HN 0.222 nan 8.250 nan 0.000 0.446 242 F N 1.135 121.046 119.950 -0.065 0.000 2.473 242 F HA 0.036 4.587 4.527 0.039 0.000 0.294 242 F C 1.979 177.794 175.800 0.025 0.000 1.103 242 F CA 0.520 58.533 58.000 0.021 0.000 1.442 242 F CB -0.178 38.900 39.000 0.130 0.000 1.097 242 F HN -0.005 nan 8.300 nan 0.000 0.547 243 E N 0.722 120.850 120.200 -0.120 0.000 2.077 243 E HA -0.202 4.173 4.350 0.043 0.000 0.193 243 E C 2.452 179.051 176.600 -0.002 0.000 0.989 243 E CA 1.123 57.480 56.400 -0.072 0.000 0.800 243 E CB -0.328 29.232 29.700 -0.233 0.000 0.746 243 E HN 0.370 nan 8.360 nan 0.000 0.452 244 A N 1.246 124.031 122.820 -0.058 0.000 1.902 244 A HA -0.175 4.170 4.320 0.043 0.000 0.217 244 A C 2.181 179.758 177.584 -0.012 0.000 1.181 244 A CA 1.111 53.120 52.037 -0.047 0.000 0.623 244 A CB -0.542 18.407 19.000 -0.085 0.000 0.818 244 A HN 0.231 nan 8.150 nan 0.000 0.443 245 L N -0.276 120.946 121.223 -0.001 0.000 2.046 245 L HA -0.045 4.321 4.340 0.043 0.000 0.208 245 L C 2.650 179.568 176.870 0.079 0.000 1.077 245 L CA 2.188 57.053 54.840 0.040 0.000 0.747 245 L CB -0.731 41.368 42.059 0.067 0.000 0.896 245 L HN 0.333 nan 8.230 nan 0.000 0.432 246 A N -0.771 122.123 122.820 0.123 0.000 1.902 246 A HA -0.223 4.123 4.320 0.043 0.000 0.217 246 A C 2.150 179.777 177.584 0.071 0.000 1.181 246 A CA 1.803 53.911 52.037 0.118 0.000 0.623 246 A CB -0.636 18.470 19.000 0.176 0.000 0.818 246 A HN 0.615 nan 8.150 nan 0.000 0.443 247 E N -0.389 119.844 120.200 0.055 0.000 2.058 247 E HA -0.234 4.142 4.350 0.043 0.000 0.194 247 E C 2.104 178.719 176.600 0.026 0.000 0.997 247 E CA 1.397 57.816 56.400 0.030 0.000 0.801 247 E CB -0.198 29.511 29.700 0.014 0.000 0.746 247 E HN 0.655 nan 8.360 nan 0.000 0.450 248 K N 0.982 121.396 120.400 0.023 0.000 2.089 248 K HA -0.182 4.164 4.320 0.043 0.000 0.210 248 K C 1.836 178.453 176.600 0.028 0.000 1.048 248 K CA 1.283 57.582 56.287 0.020 0.000 0.926 248 K CB -0.071 32.439 32.500 0.017 0.000 0.714 248 K HN 0.125 nan 8.250 nan 0.000 0.448 249 L N -0.401 120.845 121.223 0.039 0.000 2.592 249 L HA 0.152 4.518 4.340 0.043 0.000 0.227 249 L C 0.951 177.844 176.870 0.039 0.000 1.127 249 L CA 0.360 55.224 54.840 0.042 0.000 0.884 249 L CB 0.279 42.370 42.059 0.054 0.000 1.065 249 L HN 0.572 nan 8.230 nan 0.000 0.457 250 G N 0.972 109.794 108.800 0.036 0.000 2.160 250 G HA2 -0.254 3.732 3.960 0.043 0.000 0.244 250 G HA3 -0.254 3.732 3.960 0.043 0.000 0.244 250 G C 0.496 175.421 174.900 0.041 0.000 1.022 250 G CA 0.357 45.477 45.100 0.035 0.000 0.741 250 G HN 0.357 nan 8.290 nan 0.000 0.508 251 V N -3.013 116.928 119.914 0.044 0.000 2.991 251 V HA 0.578 4.724 4.120 0.043 0.000 0.355 251 V C 1.852 177.966 176.094 0.034 0.000 1.384 251 V CA 0.684 63.010 62.300 0.044 0.000 1.171 251 V CB 0.549 32.400 31.823 0.047 0.000 1.190 251 V HN 0.228 nan 8.190 nan 0.000 0.540 252 R N 3.111 123.631 120.500 0.033 0.000 2.091 252 R HA -0.128 4.237 4.340 0.043 0.000 0.238 252 R C 2.321 178.603 176.300 -0.029 0.000 1.136 252 R CA 2.441 58.557 56.100 0.028 0.000 0.959 252 R CB -0.877 29.440 30.300 0.028 0.000 0.856 252 R HN 0.811 nan 8.270 nan 0.000 0.437 253 S N -0.351 115.333 115.700 -0.028 0.000 2.447 253 S HA -0.041 4.455 4.470 0.043 0.000 0.233 253 S C 1.430 175.983 174.600 -0.078 0.000 1.006 253 S CA 1.045 59.207 58.200 -0.064 0.000 0.957 253 S CB -0.434 62.765 63.200 -0.002 0.000 0.773 253 S HN 0.459 nan 8.310 nan 0.000 0.507 254 N N 1.002 119.693 118.700 -0.016 0.000 2.457 254 N HA 0.061 4.826 4.740 0.043 0.000 0.180 254 N C -0.342 175.197 175.510 0.049 0.000 1.050 254 N CA 0.541 53.618 53.050 0.046 0.000 0.906 254 N CB 0.188 38.703 38.487 0.048 0.000 0.968 254 N HN 0.297 nan 8.380 nan 0.000 0.445 255 V N 1.751 121.603 119.914 -0.102 0.000 2.398 255 V HA 0.198 4.344 4.120 0.043 0.000 0.286 255 V C -0.848 174.984 176.094 -0.437 0.000 1.026 255 V CA -0.588 61.582 62.300 -0.215 0.000 0.868 255 V CB 1.144 32.790 31.823 -0.294 0.000 0.982 255 V HN 0.142 nan 8.190 nan 0.000 0.443 256 H N 4.292 123.129 119.070 -0.387 0.000 2.587 256 H HA 0.591 5.166 4.556 0.032 0.000 0.325 256 H C -0.910 173.905 175.328 -0.855 0.000 1.012 256 H CA -0.344 55.377 56.048 -0.546 0.000 1.213 256 H CB 0.972 30.433 29.762 -0.501 0.000 1.431 256 H HN 0.514 nan 8.280 nan 0.000 0.492 257 F N 3.273 122.871 119.950 -0.587 0.000 2.404 257 F HA 0.476 5.020 4.527 0.028 0.000 0.339 257 F C -0.411 174.927 175.800 -0.770 0.000 1.105 257 F CA -0.534 57.177 58.000 -0.482 0.000 1.087 257 F CB 0.787 39.640 39.000 -0.245 0.000 1.143 257 F HN 0.352 nan 8.300 nan 0.000 0.491 258 F N 0.134 120.141 119.950 0.094 0.000 2.588 258 F HA 0.482 5.015 4.527 0.009 0.000 0.310 258 F C 0.318 176.169 175.800 0.084 0.000 1.082 258 F CA -0.910 57.104 58.000 0.024 0.000 0.929 258 F CB 1.656 40.600 39.000 -0.093 0.000 1.254 258 F HN 0.322 nan 8.300 nan 0.000 0.455 259 S N 0.249 116.062 115.700 0.188 0.000 2.625 259 S HA 0.384 4.879 4.470 0.043 0.000 0.258 259 S C 0.463 174.986 174.600 -0.130 0.000 1.256 259 S CA -0.230 57.998 58.200 0.047 0.000 0.983 259 S CB 0.220 63.418 63.200 -0.003 0.000 1.032 259 S HN 0.944 nan 8.310 nan 0.000 0.572 260 G N 0.479 109.017 108.800 -0.437 0.000 2.265 260 G HA2 0.256 4.242 3.960 0.043 0.000 0.240 260 G HA3 0.256 4.242 3.960 0.043 0.000 0.240 260 G C -0.413 173.807 174.900 -1.133 0.000 1.270 260 G CA -0.015 44.332 45.100 -1.254 0.000 0.901 260 G HN 0.463 nan 8.290 nan 0.000 0.507 261 R N 1.921 121.996 120.500 -0.709 0.000 2.670 261 R HA 0.264 4.629 4.340 0.043 0.000 0.289 261 R C 0.131 176.444 176.300 0.021 0.000 0.965 261 R CA -0.957 54.983 56.100 -0.268 0.000 0.899 261 R CB 1.505 31.688 30.300 -0.194 0.000 1.173 261 R HN 0.495 nan 8.270 nan 0.000 0.456 262 N N 1.348 120.118 118.700 0.117 0.000 2.336 262 N HA -0.057 4.709 4.740 0.043 0.000 0.189 262 N C -0.356 175.162 175.510 0.014 0.000 1.113 262 N CA 0.508 53.646 53.050 0.145 0.000 0.858 262 N CB 0.441 39.015 38.487 0.145 0.000 0.970 262 N HN 0.578 nan 8.380 nan 0.000 0.471 263 D N -0.622 119.750 120.400 -0.046 0.000 2.559 263 D HA 0.062 4.728 4.640 0.043 0.000 0.234 263 D C 1.223 177.444 176.300 -0.132 0.000 1.226 263 D CA -0.327 53.604 54.000 -0.116 0.000 0.830 263 D CB -0.277 40.429 40.800 -0.156 0.000 1.028 263 D HN -0.223 nan 8.370 nan 0.000 0.492 264 V N 0.975 120.841 119.914 -0.081 0.000 2.469 264 V HA -0.301 3.845 4.120 0.043 0.000 0.251 264 V C 2.689 178.737 176.094 -0.076 0.000 1.064 264 V CA 2.278 64.538 62.300 -0.066 0.000 1.066 264 V CB -0.769 31.035 31.823 -0.033 0.000 0.667 264 V HN 0.484 nan 8.190 nan 0.000 0.461 265 S N 0.052 115.701 115.700 -0.086 0.000 2.382 265 S HA -0.247 4.249 4.470 0.043 0.000 0.228 265 S C 1.762 176.286 174.600 -0.126 0.000 1.027 265 S CA 1.627 59.784 58.200 -0.071 0.000 0.991 265 S CB -0.443 62.727 63.200 -0.049 0.000 0.823 265 S HN 0.750 nan 8.310 nan 0.000 0.469 266 E N 1.488 121.511 120.200 -0.293 0.000 2.072 266 E HA 0.025 4.401 4.350 0.043 0.000 0.190 266 E C 2.139 178.602 176.600 -0.228 0.000 0.982 266 E CA 1.110 57.172 56.400 -0.564 0.000 0.803 266 E CB -0.413 28.651 29.700 -1.060 0.000 0.755 266 E HN 0.478 nan 8.360 nan 0.000 0.453 267 L N 0.410 121.536 121.223 -0.161 0.000 2.083 267 L HA -0.183 4.183 4.340 0.043 0.000 0.209 267 L C 2.577 179.417 176.870 -0.051 0.000 1.083 267 L CA 1.084 55.874 54.840 -0.084 0.000 0.752 267 L CB -0.342 41.685 42.059 -0.052 0.000 0.899 267 L HN 0.216 nan 8.230 nan 0.000 0.433 268 M N -0.867 118.714 119.600 -0.032 0.000 2.296 268 M HA -0.115 4.391 4.480 0.043 0.000 0.265 268 M C 2.431 178.749 176.300 0.029 0.000 1.064 268 M CA 1.461 56.760 55.300 -0.001 0.000 1.109 268 M CB -0.426 32.181 32.600 0.010 0.000 1.396 268 M HN 0.292 nan 8.290 nan 0.000 0.430 269 A N 0.312 123.167 122.820 0.057 0.000 2.015 269 A HA 0.073 4.419 4.320 0.043 0.000 0.219 269 A C 2.295 179.939 177.584 0.099 0.000 1.163 269 A CA 1.700 53.809 52.037 0.121 0.000 0.646 269 A CB -0.556 18.588 19.000 0.241 0.000 0.806 269 A HN 0.478 nan 8.150 nan 0.000 0.448 270 A N -0.596 122.264 122.820 0.067 0.000 2.030 270 A HA 0.598 4.944 4.320 0.043 0.000 0.215 270 A C 1.484 179.039 177.584 -0.047 0.000 1.164 270 A CA 0.848 52.897 52.037 0.020 0.000 0.697 270 A CB -0.628 18.375 19.000 0.006 0.000 0.827 270 A HN 0.866 nan 8.150 nan 0.000 0.457 271 A N -0.161 122.624 122.820 -0.058 0.000 2.313 271 A HA 0.445 4.790 4.320 0.043 0.000 0.261 271 A C 0.392 177.952 177.584 -0.040 0.000 1.090 271 A CA 0.133 52.119 52.037 -0.085 0.000 0.807 271 A CB 0.323 19.274 19.000 -0.082 0.000 1.055 271 A HN 0.301 nan 8.150 nan 0.000 0.492 272 D N -0.696 119.680 120.400 -0.041 0.000 2.394 272 D HA 0.225 4.891 4.640 0.043 0.000 0.226 272 D C -0.103 176.214 176.300 0.029 0.000 0.990 272 D CA 0.948 54.945 54.000 -0.005 0.000 0.902 272 D CB 0.274 41.066 40.800 -0.014 0.000 1.038 272 D HN 0.388 nan 8.370 nan 0.000 0.499 273 L N 0.949 122.183 121.223 0.019 0.000 2.445 273 L HA 0.360 4.725 4.340 0.043 0.000 0.262 273 L C -1.146 175.735 176.870 0.019 0.000 0.974 273 L CA -0.955 53.909 54.840 0.040 0.000 0.822 273 L CB 3.026 45.124 42.059 0.065 0.000 1.339 273 L HN -0.165 nan 8.230 nan 0.000 0.409 274 L N 2.721 123.955 121.223 0.018 0.000 2.290 274 L HA 0.474 4.840 4.340 0.043 0.000 0.284 274 L C -1.028 175.865 176.870 0.039 0.000 1.078 274 L CA -0.030 54.823 54.840 0.022 0.000 0.815 274 L CB 0.960 43.024 42.059 0.009 0.000 1.162 274 L HN 0.367 nan 8.230 nan 0.000 0.435 275 L N 5.759 127.015 121.223 0.056 0.000 2.296 275 L HA 0.434 4.800 4.340 0.043 0.000 0.286 275 L C -0.232 176.709 176.870 0.118 0.000 1.023 275 L CA 0.046 54.924 54.840 0.064 0.000 0.812 275 L CB 1.020 43.100 42.059 0.035 0.000 1.223 275 L HN 0.565 nan 8.230 nan 0.000 0.421 276 H N 4.777 123.841 119.070 -0.010 0.000 2.600 276 H HA 0.278 4.859 4.556 0.042 0.000 0.224 276 H C -2.467 172.843 175.328 -0.031 0.000 1.413 276 H CA -1.157 54.883 56.048 -0.013 0.000 1.401 276 H CB 1.572 31.335 29.762 0.000 0.000 1.772 276 H HN 0.328 nan 8.280 nan 0.000 0.528 277 P HA 0.204 nan 4.420 nan 0.000 0.214 277 P C 0.166 177.234 177.300 -0.388 0.000 1.826 277 P CA -0.118 62.865 63.100 -0.194 0.000 0.977 277 P CB -0.257 31.346 31.700 -0.161 0.000 1.930 278 A N 0.795 123.426 122.820 -0.316 0.000 2.483 278 A HA 0.089 4.435 4.320 0.043 0.000 0.238 278 A C 0.513 177.936 177.584 -0.267 0.000 1.070 278 A CA 0.090 51.967 52.037 -0.267 0.000 0.770 278 A CB -0.068 18.846 19.000 -0.144 0.000 1.008 278 A HN 0.297 nan 8.150 nan 0.000 0.497 279 Y N -0.202 120.014 120.300 -0.141 0.000 2.365 279 Y HA 0.076 4.651 4.550 0.042 0.000 0.293 279 Y C 1.366 177.234 175.900 -0.054 0.000 1.119 279 Y CA 1.780 59.814 58.100 -0.109 0.000 1.203 279 Y CB 0.357 38.764 38.460 -0.089 0.000 1.026 279 Y HN 0.735 nan 8.280 nan 0.000 0.549 280 Q N 0.139 120.013 119.800 0.124 0.000 2.295 280 Q HA 0.377 4.743 4.340 0.043 0.000 0.268 280 Q C -1.884 174.165 176.000 0.081 0.000 1.010 280 Q CA -0.601 55.251 55.803 0.082 0.000 0.856 280 Q CB 2.194 30.976 28.738 0.073 0.000 1.349 280 Q HN 0.055 nan 8.270 nan 0.000 0.412 281 E N 2.275 122.517 120.200 0.070 0.000 2.454 281 E HA 0.415 4.791 4.350 0.043 0.000 0.315 281 E C -0.662 175.957 176.600 0.032 0.000 0.907 281 E CA 0.514 56.961 56.400 0.080 0.000 0.797 281 E CB 1.179 30.960 29.700 0.135 0.000 1.396 281 E HN 0.710 nan 8.360 nan 0.000 0.389 282 A N 3.234 126.064 122.820 0.017 0.000 1.908 282 A HA 0.110 4.456 4.320 0.043 0.000 0.218 282 A C 1.489 179.001 177.584 -0.119 0.000 1.181 282 A CA 2.512 54.538 52.037 -0.019 0.000 0.627 282 A CB -0.201 18.804 19.000 0.008 0.000 0.818 282 A HN 0.714 nan 8.150 nan 0.000 0.445 283 A N -3.741 118.947 122.820 -0.221 0.000 1.761 283 A HA 0.531 4.877 4.320 0.043 0.000 0.168 283 A C 1.310 178.656 177.584 -0.397 0.000 1.884 283 A CA 0.928 52.592 52.037 -0.622 0.000 1.217 283 A CB -0.403 17.934 19.000 -1.106 0.000 0.934 283 A HN 2.110 nan 8.150 nan 0.000 0.682 284 G N -0.107 108.546 108.800 -0.244 0.000 2.859 284 G HA2 -0.036 3.950 3.960 0.043 0.000 0.251 284 G HA3 -0.036 3.950 3.960 0.043 0.000 0.251 284 G C 0.346 175.278 174.900 0.053 0.000 0.978 284 G CA 0.011 45.076 45.100 -0.059 0.000 1.270 284 G HN 0.526 nan 8.290 nan 0.000 0.601 285 I N 0.460 121.074 120.570 0.073 0.000 2.248 285 I HA -0.257 3.939 4.170 0.043 0.000 0.248 285 I C 2.940 179.074 176.117 0.029 0.000 1.107 285 I CA 2.082 63.461 61.300 0.133 0.000 1.373 285 I CB -0.318 37.750 38.000 0.113 0.000 1.055 285 I HN 0.613 nan 8.210 nan 0.000 0.418 286 V N -0.812 119.067 119.914 -0.058 0.000 2.568 286 V HA -0.248 3.898 4.120 0.043 0.000 0.253 286 V C 2.216 178.240 176.094 -0.117 0.000 1.072 286 V CA 1.553 63.794 62.300 -0.098 0.000 1.084 286 V CB -1.044 30.698 31.823 -0.135 0.000 0.676 286 V HN 0.384 nan 8.190 nan 0.000 0.469 287 L N -0.848 120.291 121.223 -0.141 0.000 2.017 287 L HA -0.106 4.260 4.340 0.043 0.000 0.208 287 L C 2.556 179.371 176.870 -0.092 0.000 1.073 287 L CA 1.366 56.141 54.840 -0.107 0.000 0.745 287 L CB -0.590 41.436 42.059 -0.055 0.000 0.894 287 L HN 0.319 nan 8.230 nan 0.000 0.432 288 L N -0.552 120.612 121.223 -0.098 0.000 2.179 288 L HA -0.090 4.275 4.340 0.043 0.000 0.208 288 L C 2.424 179.238 176.870 -0.092 0.000 1.096 288 L CA 1.361 56.093 54.840 -0.179 0.000 0.779 288 L CB -0.656 41.193 42.059 -0.351 0.000 0.922 288 L HN 0.184 nan 8.230 nan 0.000 0.443 289 E N -0.270 119.906 120.200 -0.041 0.000 2.058 289 E HA -0.256 4.120 4.350 0.043 0.000 0.194 289 E C 2.307 178.915 176.600 0.013 0.000 0.997 289 E CA 1.269 57.672 56.400 0.005 0.000 0.801 289 E CB -0.228 29.474 29.700 0.004 0.000 0.746 289 E HN 0.508 nan 8.360 nan 0.000 0.450 290 A N 1.254 124.065 122.820 -0.014 0.000 1.908 290 A HA -0.201 4.145 4.320 0.043 0.000 0.218 290 A C 2.189 179.776 177.584 0.005 0.000 1.181 290 A CA 1.216 53.250 52.037 -0.006 0.000 0.627 290 A CB -0.685 18.298 19.000 -0.029 0.000 0.818 290 A HN 0.155 nan 8.150 nan 0.000 0.445 291 I N 0.298 120.856 120.570 -0.020 0.000 2.118 291 I HA -0.302 3.894 4.170 0.043 0.000 0.241 291 I C 2.905 179.070 176.117 0.081 0.000 1.070 291 I CA 2.081 63.383 61.300 0.003 0.000 1.327 291 I CB -0.796 37.185 38.000 -0.031 0.000 1.034 291 I HN 0.576 nan 8.210 nan 0.000 0.405 292 T N -0.855 113.759 114.554 0.100 0.000 2.915 292 T HA -0.053 4.323 4.350 0.043 0.000 0.269 292 T C 1.785 176.636 174.700 0.251 0.000 1.071 292 T CA 0.947 63.171 62.100 0.206 0.000 1.132 292 T CB -0.352 68.656 68.868 0.233 0.000 0.878 292 T HN 0.366 nan 8.240 nan 0.000 0.479 293 A N 0.914 123.832 122.820 0.164 0.000 2.206 293 A HA 0.534 4.879 4.320 0.043 0.000 0.211 293 A C 2.051 179.721 177.584 0.142 0.000 1.158 293 A CA 0.691 52.828 52.037 0.166 0.000 0.761 293 A CB -1.207 17.851 19.000 0.097 0.000 0.801 293 A HN 1.482 nan 8.150 nan 0.000 0.473 294 G N -1.506 107.345 108.800 0.085 0.000 2.176 294 G HA2 -0.160 3.826 3.960 0.043 0.000 0.252 294 G HA3 -0.160 3.826 3.960 0.043 0.000 0.252 294 G C -0.087 174.829 174.900 0.025 0.000 1.024 294 G CA 0.397 45.498 45.100 0.002 0.000 0.755 294 G HN 1.065 nan 8.290 nan 0.000 0.507 295 L N 1.198 122.441 121.223 0.034 0.000 2.276 295 L HA 0.711 5.077 4.340 0.043 0.000 0.286 295 L C -2.000 174.881 176.870 0.018 0.000 1.024 295 L CA -2.562 52.296 54.840 0.031 0.000 0.826 295 L CB 1.150 43.222 42.059 0.023 0.000 1.211 295 L HN -0.101 nan 8.230 nan 0.000 0.422 296 P HA 0.220 nan 4.420 nan 0.000 0.270 296 P C -1.286 175.986 177.300 -0.047 0.000 1.223 296 P CA -0.187 62.925 63.100 0.020 0.000 0.785 296 P CB 0.928 32.782 31.700 0.257 0.000 0.923 297 V N 2.942 122.746 119.914 -0.184 0.000 2.638 297 V HA 0.361 4.507 4.120 0.043 0.000 0.306 297 V C -0.228 175.756 176.094 -0.185 0.000 1.052 297 V CA -0.572 61.642 62.300 -0.143 0.000 0.885 297 V CB 1.707 33.446 31.823 -0.140 0.000 0.999 297 V HN 0.310 nan 8.190 nan 0.000 0.424 298 L N 4.023 125.204 121.223 -0.070 0.000 2.305 298 L HA 0.792 5.158 4.340 0.043 0.000 0.284 298 L C 0.042 176.921 176.870 0.014 0.000 1.013 298 L CA 0.057 54.873 54.840 -0.040 0.000 0.819 298 L CB 1.745 43.816 42.059 0.020 0.000 1.227 298 L HN 0.761 nan 8.230 nan 0.000 0.417 299 T N 0.632 115.194 114.554 0.013 0.000 2.681 299 T HA 0.626 5.002 4.350 0.043 0.000 0.296 299 T C -0.762 173.976 174.700 0.063 0.000 1.157 299 T CA -0.272 61.864 62.100 0.061 0.000 1.025 299 T CB 2.038 70.952 68.868 0.076 0.000 1.441 299 T HN 0.661 nan 8.240 nan 0.000 0.504 300 T N 0.022 114.617 114.554 0.069 0.000 2.918 300 T HA 0.710 5.086 4.350 0.043 0.000 0.286 300 T C 1.330 176.068 174.700 0.063 0.000 1.026 300 T CA -0.194 61.949 62.100 0.072 0.000 1.031 300 T CB 1.419 70.298 68.868 0.019 0.000 1.046 300 T HN 0.726 nan 8.240 nan 0.000 0.479 301 A N 1.530 124.388 122.820 0.064 0.000 2.070 301 A HA 0.030 4.375 4.320 0.043 0.000 0.220 301 A C 2.281 179.899 177.584 0.056 0.000 1.159 301 A CA 1.482 53.552 52.037 0.056 0.000 0.656 301 A CB -1.196 17.833 19.000 0.047 0.000 0.800 301 A HN 1.322 nan 8.150 nan 0.000 0.453 302 V N -2.843 117.100 119.914 0.048 0.000 2.913 302 V HA -0.090 4.056 4.120 0.043 0.000 0.260 302 V C 1.109 177.235 176.094 0.053 0.000 1.098 302 V CA 0.238 62.562 62.300 0.041 0.000 1.121 302 V CB -2.172 29.668 31.823 0.027 0.000 0.714 302 V HN 0.471 nan 8.190 nan 0.000 0.487 303 C N 2.358 121.701 119.300 0.072 0.000 2.632 303 C HA 0.554 5.040 4.460 0.043 0.000 0.415 303 C C 2.329 177.380 174.990 0.101 0.000 1.332 303 C CA 0.213 59.285 59.018 0.089 0.000 1.874 303 C CB -0.022 27.794 27.740 0.126 0.000 2.596 303 C HN 0.631 nan 8.230 nan 0.000 0.590 304 G N 1.354 110.194 108.800 0.067 0.000 2.469 304 G HA2 -0.219 3.767 3.960 0.043 0.000 0.220 304 G HA3 -0.219 3.767 3.960 0.043 0.000 0.220 304 G C 0.898 175.980 174.900 0.305 0.000 1.136 304 G CA 1.072 46.234 45.100 0.103 0.000 0.759 304 G HN 0.805 nan 8.290 nan 0.000 0.562 305 Y N 0.709 121.076 120.300 0.111 0.000 2.468 305 Y HA 0.510 5.085 4.550 0.042 0.000 0.268 305 Y C 2.521 178.389 175.900 -0.054 0.000 1.177 305 Y CA -0.883 57.263 58.100 0.076 0.000 1.265 305 Y CB -0.410 38.116 38.460 0.110 0.000 1.103 305 Y HN 0.255 nan 8.280 nan 0.000 0.522 306 A N 0.316 123.216 122.820 0.133 0.000 1.940 306 A HA -0.285 4.060 4.320 0.043 0.000 0.219 306 A C 1.969 179.537 177.584 -0.026 0.000 1.176 306 A CA 2.221 54.289 52.037 0.050 0.000 0.631 306 A CB -1.117 17.925 19.000 0.070 0.000 0.814 306 A HN 0.700 nan 8.150 nan 0.000 0.446 307 H N -3.434 115.638 119.070 0.003 0.000 2.457 307 H HA -0.187 4.395 4.556 0.044 0.000 0.297 307 H C 1.602 176.845 175.328 -0.141 0.000 1.092 307 H CA 1.798 57.789 56.048 -0.095 0.000 1.309 307 H CB -0.716 28.953 29.762 -0.155 0.000 1.382 307 H HN 0.495 nan 8.280 nan 0.000 0.535 308 Y N 0.626 120.534 120.300 -0.655 0.000 2.333 308 Y HA -0.120 4.457 4.550 0.044 0.000 0.290 308 Y C 2.200 177.849 175.900 -0.419 0.000 1.144 308 Y CA 0.748 58.549 58.100 -0.497 0.000 1.228 308 Y CB -0.067 38.083 38.460 -0.517 0.000 0.985 308 Y HN 0.297 nan 8.280 nan 0.000 0.542 309 I N -0.662 119.810 120.570 -0.164 0.000 2.252 309 I HA -0.240 3.956 4.170 0.043 0.000 0.245 309 I C 2.501 178.477 176.117 -0.236 0.000 1.102 309 I CA 1.398 62.566 61.300 -0.220 0.000 1.385 309 I CB -1.775 36.109 38.000 -0.193 0.000 1.064 309 I HN 0.146 nan 8.210 nan 0.000 0.414 310 A N 0.657 123.381 122.820 -0.161 0.000 1.930 310 A HA -0.175 4.171 4.320 0.043 0.000 0.217 310 A C 1.968 179.483 177.584 -0.116 0.000 1.175 310 A CA 1.616 53.584 52.037 -0.115 0.000 0.627 310 A CB -0.505 18.464 19.000 -0.051 0.000 0.815 310 A HN 0.348 nan 8.150 nan 0.000 0.443 311 D N 0.364 120.676 120.400 -0.146 0.000 2.097 311 D HA -0.062 4.604 4.640 0.043 0.000 0.195 311 D C 2.079 178.194 176.300 -0.308 0.000 0.989 311 D CA 1.666 55.583 54.000 -0.139 0.000 0.827 311 D CB -0.444 40.315 40.800 -0.068 0.000 0.966 311 D HN 0.428 nan 8.370 nan 0.000 0.456 312 A N 0.412 122.830 122.820 -0.671 0.000 2.167 312 A HA -0.090 4.256 4.320 0.043 0.000 0.214 312 A C 0.841 178.305 177.584 -0.199 0.000 1.151 312 A CA 0.703 52.338 52.037 -0.670 0.000 0.735 312 A CB -0.462 18.073 19.000 -0.775 0.000 0.802 312 A HN 0.247 nan 8.150 nan 0.000 0.467 313 N N -1.895 116.701 118.700 -0.172 0.000 2.738 313 N HA -0.194 4.572 4.740 0.043 0.000 0.249 313 N C 0.182 175.632 175.510 -0.100 0.000 1.047 313 N CA 1.021 54.027 53.050 -0.073 0.000 0.707 313 N CB -1.933 36.584 38.487 0.050 0.000 0.937 313 N HN 0.895 nan 8.380 nan 0.000 0.545 314 C N -1.325 117.766 119.300 -0.348 0.000 2.994 314 C HA 0.915 5.401 4.460 0.043 0.000 0.250 314 C C 1.061 175.468 174.990 -0.972 0.000 1.814 314 C CA 0.124 58.884 59.018 -0.430 0.000 1.730 314 C CB -0.052 27.588 27.740 -0.166 0.000 3.258 314 C HN 0.832 nan 8.230 nan 0.000 0.472 315 G N 0.339 108.152 108.800 -1.644 0.000 2.344 315 G HA2 0.497 4.483 3.960 0.043 0.000 0.282 315 G HA3 0.497 4.483 3.960 0.043 0.000 0.282 315 G C -1.400 172.882 174.900 -1.031 0.000 1.281 315 G CA -0.042 44.005 45.100 -1.754 0.000 0.877 315 G HN 0.262 nan 8.290 nan 0.000 0.494 316 T N 0.082 114.291 114.554 -0.575 0.000 2.848 316 T HA 0.586 4.961 4.350 0.043 0.000 0.285 316 T C -0.594 174.028 174.700 -0.129 0.000 0.995 316 T CA -0.351 61.616 62.100 -0.221 0.000 0.970 316 T CB 1.891 70.729 68.868 -0.049 0.000 0.976 316 T HN 0.716 nan 8.240 nan 0.000 0.441 317 V N 4.771 124.640 119.914 -0.075 0.000 2.350 317 V HA 0.352 4.498 4.120 0.043 0.000 0.276 317 V C 0.117 176.214 176.094 0.005 0.000 1.028 317 V CA -0.915 61.369 62.300 -0.026 0.000 0.860 317 V CB 0.825 32.636 31.823 -0.019 0.000 0.990 317 V HN 0.732 nan 8.190 nan 0.000 0.453 318 I N 4.542 125.133 120.570 0.034 0.000 2.452 318 I HA 0.338 4.534 4.170 0.043 0.000 0.287 318 I C 0.921 177.072 176.117 0.056 0.000 1.079 318 I CA 0.272 61.596 61.300 0.041 0.000 1.387 318 I CB 0.983 39.039 38.000 0.093 0.000 1.404 318 I HN 0.691 nan 8.210 nan 0.000 0.522 319 A N 7.453 130.285 122.820 0.020 0.000 2.346 319 A HA 0.294 4.640 4.320 0.043 0.000 0.252 319 A C 0.409 178.022 177.584 0.048 0.000 1.089 319 A CA -0.427 51.626 52.037 0.027 0.000 0.797 319 A CB 0.399 19.402 19.000 0.005 0.000 1.047 319 A HN 0.664 nan 8.150 nan 0.000 0.494 320 E N 1.231 121.461 120.200 0.051 0.000 2.277 320 E HA 0.411 4.787 4.350 0.043 0.000 0.274 320 E C -1.978 174.642 176.600 0.034 0.000 1.022 320 E CA -1.385 55.052 56.400 0.061 0.000 0.853 320 E CB 0.393 30.125 29.700 0.054 0.000 1.086 320 E HN 0.526 nan 8.360 nan 0.000 0.397 321 P HA 0.123 nan 4.420 nan 0.000 0.271 321 P C -0.327 177.026 177.300 0.087 0.000 1.218 321 P CA -0.335 62.807 63.100 0.070 0.000 0.780 321 P CB 0.266 31.998 31.700 0.053 0.000 0.901 322 F N 1.751 121.691 119.950 -0.017 0.000 2.578 322 F HA 0.159 4.713 4.527 0.044 0.000 0.376 322 F C 0.613 176.401 175.800 -0.019 0.000 1.085 322 F CA 0.384 58.363 58.000 -0.034 0.000 1.260 322 F CB 0.602 39.557 39.000 -0.075 0.000 1.095 322 F HN 0.262 nan 8.300 nan 0.000 0.573 323 S N 5.228 120.445 115.700 -0.805 0.000 2.498 323 S HA 0.180 4.676 4.470 0.043 0.000 0.324 323 S C 0.589 174.586 174.600 -1.005 0.000 1.071 323 S CA -0.760 57.055 58.200 -0.641 0.000 1.113 323 S CB 1.409 64.409 63.200 -0.334 0.000 0.976 323 S HN 0.900 nan 8.310 nan 0.000 0.462 324 Q N 3.823 123.247 119.800 -0.627 0.000 2.124 324 Q HA -0.126 4.240 4.340 0.043 0.000 0.202 324 Q C 1.318 177.208 176.000 -0.184 0.000 0.977 324 Q CA 2.274 57.912 55.803 -0.275 0.000 0.850 324 Q CB -0.146 28.650 28.738 0.096 0.000 0.901 324 Q HN 0.844 nan 8.270 nan 0.000 0.429 325 E N 0.041 120.149 120.200 -0.154 0.000 2.118 325 E HA -0.222 4.154 4.350 0.043 0.000 0.195 325 E C 1.807 178.341 176.600 -0.110 0.000 0.992 325 E CA 1.419 57.762 56.400 -0.095 0.000 0.804 325 E CB -0.208 29.450 29.700 -0.070 0.000 0.741 325 E HN 0.519 nan 8.360 nan 0.000 0.458 326 Q N 0.054 119.748 119.800 -0.177 0.000 2.050 326 Q HA -0.176 4.190 4.340 0.043 0.000 0.202 326 Q C 2.161 178.096 176.000 -0.109 0.000 0.980 326 Q CA 1.140 56.859 55.803 -0.141 0.000 0.840 326 Q CB -0.131 28.502 28.738 -0.175 0.000 0.898 326 Q HN 0.302 nan 8.270 nan 0.000 0.424 327 L N 1.614 122.740 121.223 -0.161 0.000 2.042 327 L HA -0.204 4.162 4.340 0.043 0.000 0.210 327 L C 1.672 178.547 176.870 0.008 0.000 1.076 327 L CA 1.850 56.668 54.840 -0.037 0.000 0.749 327 L CB -0.719 41.371 42.059 0.052 0.000 0.893 327 L HN 0.230 nan 8.230 nan 0.000 0.432 328 N N -0.123 118.574 118.700 -0.005 0.000 2.069 328 N HA -0.233 4.533 4.740 0.043 0.000 0.191 328 N C 1.854 177.372 175.510 0.014 0.000 1.031 328 N CA 1.528 54.587 53.050 0.015 0.000 0.852 328 N CB -0.382 38.110 38.487 0.009 0.000 1.018 328 N HN 0.460 nan 8.380 nan 0.000 0.423 329 E N 0.895 121.095 120.200 -0.000 0.000 2.072 329 E HA -0.043 4.333 4.350 0.043 0.000 0.191 329 E C 1.836 178.450 176.600 0.024 0.000 0.985 329 E CA 0.615 57.019 56.400 0.006 0.000 0.801 329 E CB -0.287 29.410 29.700 -0.006 0.000 0.750 329 E HN 0.075 nan 8.360 nan 0.000 0.452 330 V N 0.735 120.669 119.914 0.032 0.000 2.343 330 V HA -0.226 3.920 4.120 0.043 0.000 0.247 330 V C 2.432 178.581 176.094 0.092 0.000 1.051 330 V CA 1.682 64.025 62.300 0.072 0.000 1.036 330 V CB -0.603 31.265 31.823 0.075 0.000 0.654 330 V HN 0.323 nan 8.190 nan 0.000 0.451 331 L N 0.282 121.548 121.223 0.072 0.000 2.017 331 L HA -0.152 4.214 4.340 0.043 0.000 0.208 331 L C 2.588 179.491 176.870 0.056 0.000 1.073 331 L CA 2.115 56.999 54.840 0.073 0.000 0.745 331 L CB -0.766 41.329 42.059 0.060 0.000 0.894 331 L HN 0.200 nan 8.230 nan 0.000 0.432 332 R N -0.704 119.819 120.500 0.039 0.000 2.083 332 R HA -0.189 4.176 4.340 0.043 0.000 0.237 332 R C 2.354 178.664 176.300 0.017 0.000 1.137 332 R CA 1.988 58.104 56.100 0.025 0.000 0.951 332 R CB -0.116 30.195 30.300 0.018 0.000 0.851 332 R HN 0.241 nan 8.270 nan 0.000 0.434 333 K N -0.029 120.383 120.400 0.018 0.000 2.002 333 K HA -0.062 4.283 4.320 0.043 0.000 0.209 333 K C 2.194 178.782 176.600 -0.021 0.000 1.048 333 K CA 1.205 57.491 56.287 -0.002 0.000 0.930 333 K CB -0.892 31.612 32.500 0.006 0.000 0.714 333 K HN 0.539 nan 8.250 nan 0.000 0.438 334 A N 0.932 123.765 122.820 0.022 0.000 1.908 334 A HA -0.079 4.267 4.320 0.043 0.000 0.218 334 A C 2.304 179.885 177.584 -0.005 0.000 1.181 334 A CA 1.744 53.789 52.037 0.013 0.000 0.627 334 A CB -0.618 18.506 19.000 0.207 0.000 0.818 334 A HN 0.366 nan 8.150 nan 0.000 0.445 335 L N -0.288 120.946 121.223 0.018 0.000 2.156 335 L HA -0.108 4.258 4.340 0.043 0.000 0.208 335 L C 2.717 179.579 176.870 -0.014 0.000 1.095 335 L CA 1.669 56.514 54.840 0.007 0.000 0.770 335 L CB -0.588 41.482 42.059 0.018 0.000 0.914 335 L HN 0.655 nan 8.230 nan 0.000 0.439 336 T N -4.223 110.318 114.554 -0.020 0.000 3.081 336 T HA -0.023 4.352 4.350 0.043 0.000 0.255 336 T C 0.942 175.613 174.700 -0.049 0.000 1.113 336 T CA 0.113 62.197 62.100 -0.027 0.000 1.082 336 T CB 0.040 68.896 68.868 -0.020 0.000 0.939 336 T HN 0.259 nan 8.240 nan 0.000 0.506 337 Q N 1.031 120.786 119.800 -0.075 0.000 2.721 337 Q HA 0.456 4.821 4.340 0.043 0.000 0.257 337 Q C 0.675 176.593 176.000 -0.136 0.000 1.070 337 Q CA -0.406 55.331 55.803 -0.111 0.000 0.910 337 Q CB 1.273 29.923 28.738 -0.146 0.000 1.163 337 Q HN 0.238 nan 8.270 nan 0.000 0.501 338 S N 1.723 117.366 115.700 -0.095 0.000 2.370 338 S HA -0.124 4.372 4.470 0.043 0.000 0.226 338 S C -0.844 173.690 174.600 -0.111 0.000 1.033 338 S CA 1.192 59.340 58.200 -0.087 0.000 1.011 338 S CB -0.693 62.474 63.200 -0.055 0.000 0.852 338 S HN 0.496 nan 8.310 nan 0.000 0.457 339 P HA -0.092 nan 4.420 nan 0.000 0.216 339 P C 1.601 178.782 177.300 -0.198 0.000 1.150 339 P CA 0.660 63.684 63.100 -0.126 0.000 0.843 339 P CB -0.050 31.585 31.700 -0.107 0.000 0.787 340 L N -0.300 120.748 121.223 -0.292 0.000 2.017 340 L HA -0.129 4.237 4.340 0.043 0.000 0.208 340 L C 2.350 178.831 176.870 -0.649 0.000 1.073 340 L CA 1.879 56.396 54.840 -0.539 0.000 0.745 340 L CB -0.816 40.846 42.059 -0.663 0.000 0.894 340 L HN -0.210 nan 8.230 nan 0.000 0.432 341 R N -1.281 118.977 120.500 -0.404 0.000 2.081 341 R HA -0.136 4.230 4.340 0.043 0.000 0.235 341 R C 2.131 178.420 176.300 -0.018 0.000 1.131 341 R CA 1.675 57.697 56.100 -0.130 0.000 0.960 341 R CB -0.421 29.865 30.300 -0.023 0.000 0.856 341 R HN 0.378 nan 8.270 nan 0.000 0.436 342 M N -0.012 119.547 119.600 -0.068 0.000 2.175 342 M HA -0.062 4.444 4.480 0.043 0.000 0.264 342 M C 2.422 178.713 176.300 -0.014 0.000 1.063 342 M CA 1.401 56.683 55.300 -0.030 0.000 1.119 342 M CB -0.978 31.595 32.600 -0.045 0.000 1.377 342 M HN 0.161 nan 8.290 nan 0.000 0.415 343 A N -0.390 122.396 122.820 -0.057 0.000 1.873 343 A HA -0.173 4.173 4.320 0.043 0.000 0.215 343 A C 1.930 179.583 177.584 0.115 0.000 1.186 343 A CA 1.182 53.208 52.037 -0.019 0.000 0.616 343 A CB -1.006 17.941 19.000 -0.089 0.000 0.823 343 A HN 0.538 nan 8.150 nan 0.000 0.442 344 W N -0.181 121.106 121.300 -0.021 0.000 2.318 344 W HA -0.169 4.516 4.660 0.042 0.000 0.313 344 W C 2.860 179.365 176.519 -0.023 0.000 1.221 344 W CA 1.110 58.443 57.345 -0.020 0.000 1.266 344 W CB -1.268 28.180 29.460 -0.020 0.000 1.150 344 W HN 0.453 nan 8.180 nan 0.000 0.496 345 A N -0.135 122.812 122.820 0.210 0.000 1.902 345 A HA -0.257 4.088 4.320 0.043 0.000 0.217 345 A C 1.981 179.582 177.584 0.028 0.000 1.181 345 A CA 2.109 54.199 52.037 0.087 0.000 0.623 345 A CB -0.967 18.062 19.000 0.048 0.000 0.818 345 A HN 0.407 nan 8.150 nan 0.000 0.443 346 E N -0.027 120.192 120.200 0.031 0.000 2.077 346 E HA -0.228 4.147 4.350 0.043 0.000 0.193 346 E C 1.692 178.329 176.600 0.061 0.000 0.989 346 E CA 1.428 57.832 56.400 0.007 0.000 0.800 346 E CB -0.152 29.550 29.700 0.004 0.000 0.746 346 E HN 0.571 nan 8.360 nan 0.000 0.452 347 N N 0.711 119.473 118.700 0.104 0.000 2.120 347 N HA -0.155 4.611 4.740 0.043 0.000 0.188 347 N C 1.654 177.265 175.510 0.168 0.000 1.024 347 N CA 1.360 54.498 53.050 0.148 0.000 0.852 347 N CB -0.598 37.980 38.487 0.152 0.000 1.003 347 N HN 0.289 nan 8.380 nan 0.000 0.424 348 A N 1.744 124.624 122.820 0.100 0.000 1.883 348 A HA -0.137 4.209 4.320 0.043 0.000 0.217 348 A C 2.266 179.918 177.584 0.114 0.000 1.186 348 A CA 1.326 53.410 52.037 0.080 0.000 0.624 348 A CB -0.476 18.543 19.000 0.030 0.000 0.822 348 A HN 0.231 nan 8.150 nan 0.000 0.444 349 R N -1.789 118.721 120.500 0.016 0.000 2.081 349 R HA -0.169 4.196 4.340 0.043 0.000 0.235 349 R C 2.275 178.643 176.300 0.114 0.000 1.131 349 R CA 1.670 57.719 56.100 -0.086 0.000 0.960 349 R CB -0.612 29.368 30.300 -0.534 0.000 0.856 349 R HN 0.825 nan 8.270 nan 0.000 0.436 350 H N -0.226 118.881 119.070 0.061 0.000 2.319 350 H HA -0.212 4.370 4.556 0.043 0.000 0.299 350 H C 1.847 177.269 175.328 0.157 0.000 1.092 350 H CA 1.939 58.051 56.048 0.108 0.000 1.302 350 H CB -0.303 29.516 29.762 0.095 0.000 1.373 350 H HN 0.230 nan 8.280 nan 0.000 0.497 351 Y N 0.291 120.601 120.300 0.016 0.000 2.200 351 Y HA -0.120 4.455 4.550 0.043 0.000 0.290 351 Y C 2.634 178.519 175.900 -0.025 0.000 1.137 351 Y CA 1.514 59.595 58.100 -0.033 0.000 1.163 351 Y CB -0.701 37.782 38.460 0.037 0.000 0.988 351 Y HN 0.365 nan 8.280 nan 0.000 0.518 352 A N -0.459 122.470 122.820 0.181 0.000 2.019 352 A HA -0.165 4.181 4.320 0.043 0.000 0.219 352 A C 1.691 179.384 177.584 0.182 0.000 1.164 352 A CA 1.943 54.099 52.037 0.198 0.000 0.644 352 A CB -0.535 18.643 19.000 0.297 0.000 0.805 352 A HN 0.478 nan 8.150 nan 0.000 0.449 353 D N -1.173 119.283 120.400 0.093 0.000 2.348 353 D HA -0.011 4.655 4.640 0.043 0.000 0.211 353 D C 1.571 177.835 176.300 -0.060 0.000 0.998 353 D CA 1.624 55.651 54.000 0.045 0.000 0.873 353 D CB 0.127 40.970 40.800 0.073 0.000 0.925 353 D HN 0.624 nan 8.370 nan 0.000 0.524 354 T N -3.427 111.023 114.554 -0.174 0.000 3.043 354 T HA 0.186 4.561 4.350 0.043 0.000 0.272 354 T C 0.628 175.185 174.700 -0.239 0.000 0.990 354 T CA -0.428 61.536 62.100 -0.226 0.000 0.897 354 T CB 1.014 69.660 68.868 -0.371 0.000 1.111 354 T HN -0.223 nan 8.240 nan 0.000 0.529 355 Q N 1.468 121.106 119.800 -0.270 0.000 2.394 355 Q HA 0.400 4.766 4.340 0.043 0.000 0.273 355 Q C -1.668 174.245 176.000 -0.145 0.000 1.089 355 Q CA -0.549 55.064 55.803 -0.316 0.000 0.812 355 Q CB 2.258 30.558 28.738 -0.729 0.000 1.353 355 Q HN 0.184 nan 8.270 nan 0.000 0.438 356 D N 2.241 122.579 120.400 -0.103 0.000 2.402 356 D HA 0.161 4.826 4.640 0.043 0.000 0.235 356 D C 0.047 176.205 176.300 -0.237 0.000 1.226 356 D CA 0.099 54.070 54.000 -0.048 0.000 0.918 356 D CB 0.030 40.838 40.800 0.013 0.000 1.043 356 D HN 0.410 nan 8.370 nan 0.000 0.506 357 L N 3.153 123.987 121.223 -0.649 0.000 2.818 357 L HA 0.168 4.534 4.340 0.043 0.000 0.243 357 L C 0.106 176.495 176.870 -0.801 0.000 1.185 357 L CA -0.131 54.186 54.840 -0.871 0.000 0.988 357 L CB -0.093 41.330 42.059 -1.060 0.000 1.292 357 L HN 0.414 nan 8.230 nan 0.000 0.519 358 Y N -2.223 118.056 120.300 -0.035 0.000 2.435 358 Y HA 0.038 4.614 4.550 0.042 0.000 0.270 358 Y C 2.454 178.350 175.900 -0.006 0.000 1.093 358 Y CA 0.241 58.331 58.100 -0.017 0.000 1.226 358 Y CB 0.062 38.504 38.460 -0.031 0.000 1.289 358 Y HN 0.110 nan 8.280 nan 0.000 0.529 359 S N 0.798 116.579 115.700 0.135 0.000 2.603 359 S HA -0.042 4.454 4.470 0.043 0.000 0.220 359 S C 1.789 176.441 174.600 0.086 0.000 0.967 359 S CA 0.098 58.357 58.200 0.099 0.000 0.920 359 S CB -0.498 62.752 63.200 0.084 0.000 0.773 359 S HN 0.507 nan 8.310 nan 0.000 0.529 360 L N 2.419 123.703 121.223 0.102 0.000 2.010 360 L HA -0.099 4.267 4.340 0.043 0.000 0.219 360 L C -0.648 176.288 176.870 0.110 0.000 1.077 360 L CA 2.147 57.068 54.840 0.134 0.000 0.773 360 L CB -1.178 40.995 42.059 0.190 0.000 0.892 360 L HN 0.267 nan 8.230 nan 0.000 0.436 361 P HA -0.159 nan 4.420 nan 0.000 0.218 361 P C 1.051 178.378 177.300 0.045 0.000 1.149 361 P CA 1.370 64.492 63.100 0.035 0.000 0.817 361 P CB -0.141 31.539 31.700 -0.033 0.000 0.785 362 E N 0.667 120.892 120.200 0.042 0.000 2.072 362 E HA -0.105 4.271 4.350 0.043 0.000 0.190 362 E C 1.972 178.607 176.600 0.058 0.000 0.982 362 E CA 1.016 57.442 56.400 0.043 0.000 0.803 362 E CB -0.304 29.417 29.700 0.034 0.000 0.755 362 E HN 0.412 nan 8.360 nan 0.000 0.453 363 K N 0.711 121.153 120.400 0.070 0.000 2.097 363 K HA -0.008 4.338 4.320 0.043 0.000 0.205 363 K C 2.190 178.841 176.600 0.085 0.000 1.050 363 K CA 0.990 57.323 56.287 0.076 0.000 0.938 363 K CB -0.082 32.470 32.500 0.085 0.000 0.718 363 K HN 0.006 nan 8.250 nan 0.000 0.442 364 A N 1.707 124.591 122.820 0.106 0.000 1.898 364 A HA -0.087 4.259 4.320 0.043 0.000 0.216 364 A C 2.393 180.033 177.584 0.095 0.000 1.181 364 A CA 1.750 53.858 52.037 0.117 0.000 0.620 364 A CB -0.589 18.502 19.000 0.153 0.000 0.819 364 A HN 0.317 nan 8.150 nan 0.000 0.442 365 A N 0.110 122.984 122.820 0.090 0.000 1.933 365 A HA -0.166 4.180 4.320 0.043 0.000 0.218 365 A C 1.721 179.339 177.584 0.056 0.000 1.175 365 A CA 1.807 53.894 52.037 0.083 0.000 0.628 365 A CB -0.538 18.512 19.000 0.082 0.000 0.814 365 A HN 0.468 nan 8.150 nan 0.000 0.444 366 D N 0.230 120.662 120.400 0.054 0.000 2.123 366 D HA -0.142 4.524 4.640 0.043 0.000 0.196 366 D C 1.837 178.152 176.300 0.026 0.000 0.992 366 D CA 1.298 55.323 54.000 0.041 0.000 0.833 366 D CB -0.370 40.455 40.800 0.043 0.000 0.954 366 D HN 0.540 nan 8.370 nan 0.000 0.455 367 I N 0.532 121.119 120.570 0.029 0.000 2.252 367 I HA -0.210 3.985 4.170 0.043 0.000 0.245 367 I C 2.379 178.487 176.117 -0.015 0.000 1.102 367 I CA 0.704 62.011 61.300 0.011 0.000 1.385 367 I CB -0.109 37.903 38.000 0.020 0.000 1.064 367 I HN -0.059 nan 8.210 nan 0.000 0.414 368 I N 0.486 121.048 120.570 -0.013 0.000 2.252 368 I HA -0.246 3.949 4.170 0.043 0.000 0.245 368 I C 2.421 178.481 176.117 -0.094 0.000 1.102 368 I CA 1.899 63.164 61.300 -0.057 0.000 1.385 368 I CB -0.400 37.578 38.000 -0.037 0.000 1.064 368 I HN 0.361 nan 8.210 nan 0.000 0.414 369 T N -1.782 112.724 114.554 -0.080 0.000 3.107 369 T HA 0.182 4.558 4.350 0.043 0.000 0.249 369 T C 1.107 175.776 174.700 -0.052 0.000 1.096 369 T CA -0.066 61.955 62.100 -0.132 0.000 1.012 369 T CB -0.540 68.263 68.868 -0.108 0.000 0.977 369 T HN 0.260 nan 8.240 nan 0.000 0.527 370 G N 0.709 109.492 108.800 -0.027 0.000 2.254 370 G HA2 0.462 4.447 3.960 0.043 0.000 0.253 370 G HA3 0.462 4.447 3.960 0.043 0.000 0.253 370 G C 0.687 175.579 174.900 -0.013 0.000 1.246 370 G CA 0.107 45.203 45.100 -0.008 0.000 0.946 370 G HN 1.047 nan 8.290 nan 0.000 0.474 371 G N 0.000 108.801 108.800 0.002 0.000 5.446 371 G HA2 0.000 3.986 3.960 0.043 0.000 0.244 371 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 371 G CA 0.000 45.102 45.100 0.003 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925