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 3hww_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVSAFNRRW AAVILEALTR HGVRHICIAP GSRSTLLTLA AAENSAFIHH DATA SEQUENCE THFDERGLGH LALGLAKVSK QPVAVIVTSG TAVANLYPAL IEAGLTGEKL DATA SEQUENCE ILLTADRPPE LIDCGANQAI RQPGMFASHP THSISLPRPT QDIPARWLVS DATA SEQUENCE TIDHALGTLH AGGVHINCPF AEPLYGEMDD TGLSWQQRLG DWWQDDKPWL DATA SEQUENCE REAPRLESEK QRDWFFWRQK RGVVVAGRMS AEEGKKVALW AQTLGWPLIG DATA SEQUENCE DVLSQTGQPL PCADLWLGNA KATSELQQAQ IVVQLGSSLT GKRLLQWQAS DATA SEQUENCE CEPEEYWIVD DIEGRLDPAH HRGRRLIANI ADWLELHPAE KRQPWCVEIP DATA SEQUENCE RLAEQAMQAV IARRDAFGEA QLAHRICDYL PEQGQLFVGN SLVVRLIDAL DATA SEQUENCE SQLPAGYPVY SNRGASGIDG LLSTAAGVQR ASGKPTLAIV GDLSALYDLN DATA SEQUENCE ALALLRQVSA PLVLIVVNNN GXXXXXXXXX XXXXXXXXYL MPQNVHFEHA DATA SEQUENCE AAMFELKYHR PQNWQELETA FADAWRTPTT TVIEMVVNDT DGAQTLQQLL DATA SEQUENCE AQVSHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 S N 1.245 116.946 115.700 0.001 0.000 2.399 2 S HA 0.451 4.923 4.470 0.003 0.000 0.301 2 S C 1.194 175.811 174.600 0.028 0.000 1.093 2 S CA -0.221 57.985 58.200 0.009 0.000 1.077 2 S CB 0.553 63.767 63.200 0.023 0.000 0.980 2 S HN 0.227 nan 8.310 nan 0.000 0.494 3 V N 5.310 125.222 119.914 -0.003 0.000 2.332 3 V HA -0.174 3.947 4.120 0.003 0.000 0.248 3 V C 2.661 178.777 176.094 0.037 0.000 1.055 3 V CA 2.455 64.763 62.300 0.012 0.000 1.038 3 V CB -0.957 30.841 31.823 -0.043 0.000 0.651 3 V HN 0.996 nan 8.190 nan 0.000 0.450 4 S N 0.567 116.261 115.700 -0.010 0.000 2.402 4 S HA -0.069 4.402 4.470 0.003 0.000 0.229 4 S C 2.055 176.670 174.600 0.025 0.000 1.021 4 S CA 1.154 59.346 58.200 -0.014 0.000 0.974 4 S CB -0.362 62.805 63.200 -0.055 0.000 0.800 4 S HN 0.560 nan 8.310 nan 0.000 0.484 5 A N 1.328 124.179 122.820 0.052 0.000 1.873 5 A HA 0.104 4.426 4.320 0.003 0.000 0.215 5 A C 1.936 179.579 177.584 0.099 0.000 1.186 5 A CA 1.313 53.394 52.037 0.073 0.000 0.616 5 A CB -1.124 17.925 19.000 0.083 0.000 0.823 5 A HN 0.539 nan 8.150 nan 0.000 0.442 6 F N 1.587 121.529 119.950 -0.013 0.000 2.102 6 F HA -0.195 4.333 4.527 0.002 0.000 0.298 6 F C 2.010 177.819 175.800 0.015 0.000 1.105 6 F CA 1.954 59.928 58.000 -0.044 0.000 1.239 6 F CB -0.330 38.581 39.000 -0.149 0.000 0.991 6 F HN 0.204 nan 8.300 nan 0.000 0.474 7 N N 0.420 119.082 118.700 -0.064 0.000 2.149 7 N HA -0.153 4.588 4.740 0.003 0.000 0.188 7 N C 2.011 177.550 175.510 0.049 0.000 1.019 7 N CA 1.109 54.164 53.050 0.008 0.000 0.857 7 N CB -0.393 38.160 38.487 0.110 0.000 0.997 7 N HN 0.352 nan 8.380 nan 0.000 0.426 8 R N 0.479 120.976 120.500 -0.005 0.000 2.092 8 R HA 0.068 4.410 4.340 0.003 0.000 0.231 8 R C 2.052 178.401 176.300 0.083 0.000 1.119 8 R CA 0.910 57.027 56.100 0.029 0.000 0.970 8 R CB 0.027 30.341 30.300 0.025 0.000 0.864 8 R HN 0.257 nan 8.270 nan 0.000 0.440 9 R N -0.580 119.937 120.500 0.030 0.000 2.100 9 R HA -0.100 4.242 4.340 0.003 0.000 0.220 9 R C 2.026 178.480 176.300 0.258 0.000 1.091 9 R CA 0.709 56.891 56.100 0.137 0.000 0.986 9 R CB -0.259 30.139 30.300 0.162 0.000 0.888 9 R HN 0.409 nan 8.270 nan 0.000 0.444 10 W N 1.865 123.005 121.300 -0.267 0.000 2.317 10 W HA -0.266 4.396 4.660 0.003 0.000 0.318 10 W C 1.954 178.586 176.519 0.188 0.000 1.227 10 W CA 2.123 59.418 57.345 -0.083 0.000 1.269 10 W CB -0.265 28.997 29.460 -0.329 0.000 1.155 10 W HN 0.114 nan 8.180 nan 0.000 0.484 11 A N 0.747 123.860 122.820 0.488 0.000 1.908 11 A HA -0.126 4.196 4.320 0.003 0.000 0.218 11 A C 2.132 179.882 177.584 0.277 0.000 1.181 11 A CA 2.845 55.129 52.037 0.411 0.000 0.627 11 A CB -1.340 17.842 19.000 0.303 0.000 0.818 11 A HN 0.355 nan 8.150 nan 0.000 0.445 12 A N -0.842 122.143 122.820 0.275 0.000 1.969 12 A HA 0.083 4.405 4.320 0.003 0.000 0.218 12 A C 2.175 179.990 177.584 0.384 0.000 1.169 12 A CA 1.578 53.799 52.037 0.307 0.000 0.635 12 A CB -0.668 18.502 19.000 0.282 0.000 0.810 12 A HN 0.361 nan 8.150 nan 0.000 0.445 13 V N 0.043 120.169 119.914 0.352 0.000 2.453 13 V HA -0.221 3.901 4.120 0.003 0.000 0.247 13 V C 2.370 178.525 176.094 0.102 0.000 1.048 13 V CA 1.865 64.311 62.300 0.243 0.000 1.049 13 V CB -0.572 31.306 31.823 0.093 0.000 0.672 13 V HN 0.576 nan 8.190 nan 0.000 0.457 14 I N -0.510 120.095 120.570 0.060 0.000 2.202 14 I HA -0.241 3.931 4.170 0.003 0.000 0.242 14 I C 2.282 178.484 176.117 0.142 0.000 1.091 14 I CA 1.569 62.886 61.300 0.027 0.000 1.368 14 I CB -0.285 37.734 38.000 0.032 0.000 1.058 14 I HN 0.235 nan 8.210 nan 0.000 0.410 15 L N 0.201 121.555 121.223 0.220 0.000 2.056 15 L HA -0.203 4.139 4.340 0.003 0.000 0.207 15 L C 2.608 179.697 176.870 0.364 0.000 1.078 15 L CA 1.137 56.166 54.840 0.315 0.000 0.749 15 L CB -0.493 41.787 42.059 0.368 0.000 0.901 15 L HN 0.211 nan 8.230 nan 0.000 0.433 16 E N 0.728 121.119 120.200 0.317 0.000 2.058 16 E HA -0.236 4.115 4.350 0.003 0.000 0.194 16 E C 2.131 178.869 176.600 0.230 0.000 0.997 16 E CA 1.668 58.218 56.400 0.251 0.000 0.801 16 E CB -0.177 29.708 29.700 0.308 0.000 0.746 16 E HN 0.361 nan 8.360 nan 0.000 0.450 17 A N 0.503 123.509 122.820 0.311 0.000 1.940 17 A HA -0.166 4.155 4.320 0.003 0.000 0.219 17 A C 2.340 180.115 177.584 0.318 0.000 1.176 17 A CA 1.602 53.837 52.037 0.329 0.000 0.631 17 A CB -0.801 18.303 19.000 0.174 0.000 0.814 17 A HN 0.365 nan 8.150 nan 0.000 0.446 18 L N -1.202 120.187 121.223 0.276 0.000 2.131 18 L HA -0.151 4.190 4.340 0.003 0.000 0.210 18 L C 2.703 179.744 176.870 0.285 0.000 1.092 18 L CA 1.597 56.609 54.840 0.288 0.000 0.759 18 L CB -0.925 41.285 42.059 0.253 0.000 0.903 18 L HN 0.316 nan 8.230 nan 0.000 0.435 19 T N -0.445 114.242 114.554 0.222 0.000 2.803 19 T HA -0.138 4.214 4.350 0.003 0.000 0.269 19 T C 1.767 176.463 174.700 -0.006 0.000 1.052 19 T CA 1.075 63.206 62.100 0.051 0.000 1.136 19 T CB -0.103 68.718 68.868 -0.079 0.000 0.864 19 T HN 0.230 nan 8.240 nan 0.000 0.467 20 R N 0.552 121.050 120.500 -0.004 0.000 2.313 20 R HA 0.096 4.438 4.340 0.003 0.000 0.199 20 R C 0.654 176.774 176.300 -0.299 0.000 0.958 20 R CA 0.473 56.474 56.100 -0.165 0.000 1.047 20 R CB -0.200 29.995 30.300 -0.175 0.000 0.955 20 R HN 0.564 nan 8.270 nan 0.000 0.481 21 H N -0.916 118.176 119.070 0.038 0.000 2.662 21 H HA 0.211 4.768 4.556 0.003 0.000 0.268 21 H C 0.838 176.185 175.328 0.031 0.000 1.152 21 H CA 0.498 56.566 56.048 0.034 0.000 1.072 21 H CB 1.185 30.971 29.762 0.041 0.000 1.660 21 H HN 0.378 nan 8.280 nan 0.000 0.584 22 G N 1.165 110.020 108.800 0.092 0.000 2.175 22 G HA2 -0.292 3.670 3.960 0.003 0.000 0.244 22 G HA3 -0.292 3.670 3.960 0.003 0.000 0.244 22 G C 0.322 175.281 174.900 0.099 0.000 0.982 22 G CA 0.237 45.379 45.100 0.070 0.000 0.641 22 G HN 0.190 nan 8.290 nan 0.000 0.527 23 V N 0.871 120.875 119.914 0.150 0.000 2.446 23 V HA 0.482 4.603 4.120 0.003 0.000 0.276 23 V C 1.314 177.544 176.094 0.226 0.000 1.030 23 V CA 1.308 63.727 62.300 0.197 0.000 1.033 23 V CB 1.119 33.093 31.823 0.251 0.000 0.993 23 V HN 0.512 nan 8.190 nan 0.000 0.477 24 R N 3.063 123.666 120.500 0.172 0.000 2.197 24 R HA 0.211 4.552 4.340 0.003 0.000 0.188 24 R C 0.819 177.175 176.300 0.093 0.000 1.015 24 R CA 0.264 56.401 56.100 0.063 0.000 1.132 24 R CB 0.302 30.549 30.300 -0.088 0.000 1.134 24 R HN 0.743 nan 8.270 nan 0.000 0.560 25 H N 0.337 119.505 119.070 0.163 0.000 2.511 25 H HA 0.362 4.920 4.556 0.002 0.000 0.346 25 H C -0.645 174.719 175.328 0.060 0.000 1.128 25 H CA 0.028 56.170 56.048 0.156 0.000 1.342 25 H CB 1.420 31.282 29.762 0.166 0.000 1.470 25 H HN 0.190 nan 8.280 nan 0.000 0.546 26 I N 2.249 122.899 120.570 0.133 0.000 2.607 26 I HA 0.183 4.354 4.170 0.003 0.000 0.290 26 I C -1.047 175.096 176.117 0.044 0.000 1.129 26 I CA -0.447 60.807 61.300 -0.077 0.000 1.042 26 I CB 1.105 38.809 38.000 -0.493 0.000 1.242 26 I HN 0.506 nan 8.210 nan 0.000 0.421 27 C N 7.613 126.934 119.300 0.034 0.000 2.322 27 C HA 0.676 5.138 4.460 0.003 0.000 0.324 27 C C -0.153 174.864 174.990 0.045 0.000 1.284 27 C CA -0.596 58.466 59.018 0.075 0.000 1.606 27 C CB 0.350 28.107 27.740 0.029 0.000 2.251 27 C HN 0.465 nan 8.230 nan 0.000 0.502 28 I N 2.539 123.158 120.570 0.081 0.000 2.533 28 I HA 0.595 4.767 4.170 0.003 0.000 0.290 28 I C -0.027 176.143 176.117 0.088 0.000 1.056 28 I CA -0.365 60.982 61.300 0.077 0.000 1.057 28 I CB 1.694 39.751 38.000 0.095 0.000 1.240 28 I HN 0.705 nan 8.210 nan 0.000 0.423 29 A N 7.287 130.153 122.820 0.076 0.000 2.273 29 A HA 0.813 5.134 4.320 0.003 0.000 0.315 29 A C -2.595 175.036 177.584 0.078 0.000 1.256 29 A CA -1.522 50.562 52.037 0.079 0.000 0.851 29 A CB 0.278 19.317 19.000 0.065 0.000 1.172 29 A HN 0.370 nan 8.150 nan 0.000 0.508 30 P HA 0.492 nan 4.420 nan 0.000 0.270 30 P C 0.272 177.609 177.300 0.063 0.000 1.223 30 P CA 0.189 63.331 63.100 0.070 0.000 0.785 30 P CB 0.902 32.643 31.700 0.069 0.000 0.923 31 G N -0.694 108.137 108.800 0.052 0.000 2.169 31 G HA2 0.261 4.223 3.960 0.003 0.000 0.286 31 G HA3 0.261 4.223 3.960 0.003 0.000 0.286 31 G C -0.155 174.770 174.900 0.041 0.000 1.742 31 G CA -0.442 44.687 45.100 0.047 0.000 0.904 31 G HN 0.397 nan 8.290 nan 0.000 0.735 32 S N 0.160 115.882 115.700 0.036 0.000 2.840 32 S HA 0.123 4.595 4.470 0.003 0.000 0.235 32 S C 1.415 176.041 174.600 0.043 0.000 0.968 32 S CA 0.333 58.552 58.200 0.033 0.000 1.026 32 S CB 0.112 63.325 63.200 0.023 0.000 0.788 32 S HN 1.002 nan 8.310 nan 0.000 0.487 33 R N 0.468 120.995 120.500 0.045 0.000 2.509 33 R HA 0.267 4.608 4.340 0.003 0.000 0.297 33 R C 1.126 177.449 176.300 0.038 0.000 0.951 33 R CA 0.688 56.818 56.100 0.051 0.000 1.103 33 R CB -0.646 29.695 30.300 0.069 0.000 1.283 33 R HN 0.328 nan 8.270 nan 0.000 0.534 34 S N -1.990 113.726 115.700 0.027 0.000 2.524 34 S HA 0.085 4.556 4.470 0.003 0.000 0.215 34 S C 1.187 175.756 174.600 -0.052 0.000 0.986 34 S CA 0.298 58.505 58.200 0.013 0.000 0.911 34 S CB -0.047 63.190 63.200 0.062 0.000 0.805 34 S HN 0.194 nan 8.310 nan 0.000 0.501 35 T N 3.985 118.516 114.554 -0.038 0.000 2.575 35 T HA -0.296 4.056 4.350 0.003 0.000 0.228 35 T C 1.428 176.064 174.700 -0.106 0.000 1.332 35 T CA 2.636 64.707 62.100 -0.048 0.000 1.074 35 T CB -1.153 67.703 68.868 -0.021 0.000 0.806 35 T HN 0.486 nan 8.240 nan 0.000 0.475 36 L N -0.083 120.987 121.223 -0.255 0.000 2.079 36 L HA -0.083 4.258 4.340 0.003 0.000 0.210 36 L C 2.581 179.347 176.870 -0.173 0.000 1.081 36 L CA 1.230 55.885 54.840 -0.309 0.000 0.752 36 L CB -0.564 41.081 42.059 -0.691 0.000 0.896 36 L HN 0.292 nan 8.230 nan 0.000 0.433 37 L N -1.085 120.051 121.223 -0.145 0.000 2.049 37 L HA -0.116 4.226 4.340 0.003 0.000 0.203 37 L C 2.668 179.560 176.870 0.036 0.000 1.074 37 L CA 1.255 56.102 54.840 0.012 0.000 0.749 37 L CB -0.796 41.315 42.059 0.087 0.000 0.907 37 L HN 0.165 nan 8.230 nan 0.000 0.439 38 T N 0.593 115.163 114.554 0.026 0.000 2.699 38 T HA -0.220 4.131 4.350 0.003 0.000 0.268 38 T C 1.941 176.684 174.700 0.072 0.000 1.036 38 T CA 1.496 63.629 62.100 0.056 0.000 1.147 38 T CB -0.332 68.563 68.868 0.046 0.000 0.862 38 T HN 0.160 nan 8.240 nan 0.000 0.446 39 L N 0.527 121.773 121.223 0.039 0.000 2.056 39 L HA -0.022 4.319 4.340 0.003 0.000 0.207 39 L C 3.006 179.925 176.870 0.082 0.000 1.078 39 L CA 1.165 56.033 54.840 0.046 0.000 0.749 39 L CB -0.587 41.482 42.059 0.017 0.000 0.901 39 L HN 0.238 nan 8.230 nan 0.000 0.433 40 A N -0.196 122.679 122.820 0.092 0.000 2.015 40 A HA -0.082 4.239 4.320 0.003 0.000 0.219 40 A C 2.491 180.205 177.584 0.217 0.000 1.163 40 A CA 1.436 53.560 52.037 0.145 0.000 0.646 40 A CB -0.552 18.543 19.000 0.159 0.000 0.806 40 A HN 0.391 nan 8.150 nan 0.000 0.448 41 A N -0.099 122.842 122.820 0.203 0.000 1.930 41 A HA 0.204 4.526 4.320 0.003 0.000 0.217 41 A C 2.454 180.322 177.584 0.474 0.000 1.175 41 A CA 1.885 54.089 52.037 0.277 0.000 0.627 41 A CB -0.830 18.237 19.000 0.112 0.000 0.815 41 A HN 0.932 nan 8.150 nan 0.000 0.443 42 A N -0.163 122.842 122.820 0.308 0.000 1.872 42 A HA -0.102 4.220 4.320 0.003 0.000 0.214 42 A C 1.843 179.515 177.584 0.147 0.000 1.187 42 A CA 1.399 53.537 52.037 0.169 0.000 0.614 42 A CB -0.536 18.482 19.000 0.031 0.000 0.826 42 A HN 0.587 nan 8.150 nan 0.000 0.442 43 E N 0.133 120.413 120.200 0.133 0.000 2.209 43 E HA -0.150 4.202 4.350 0.003 0.000 0.196 43 E C 0.301 176.972 176.600 0.117 0.000 0.993 43 E CA 0.435 56.896 56.400 0.102 0.000 0.819 43 E CB -0.133 29.621 29.700 0.089 0.000 0.745 43 E HN 0.433 nan 8.360 nan 0.000 0.477 44 N N 0.601 119.419 118.700 0.197 0.000 2.437 44 N HA -0.006 4.735 4.740 0.003 0.000 0.243 44 N C 0.632 176.188 175.510 0.076 0.000 1.041 44 N CA 0.022 53.153 53.050 0.134 0.000 0.940 44 N CB 1.207 39.819 38.487 0.208 0.000 1.133 44 N HN -0.009 nan 8.380 nan 0.000 0.506 45 S N 2.495 118.189 115.700 -0.010 0.000 2.474 45 S HA -0.100 4.372 4.470 0.003 0.000 0.235 45 S C 1.801 176.341 174.600 -0.099 0.000 0.997 45 S CA 0.758 58.948 58.200 -0.017 0.000 0.949 45 S CB -0.028 63.154 63.200 -0.030 0.000 0.766 45 S HN 0.514 nan 8.310 nan 0.000 0.517 46 A N 0.606 123.257 122.820 -0.280 0.000 2.070 46 A HA 0.244 4.565 4.320 0.003 0.000 0.220 46 A C 0.417 177.753 177.584 -0.413 0.000 1.159 46 A CA 0.466 52.249 52.037 -0.424 0.000 0.656 46 A CB -0.634 17.984 19.000 -0.637 0.000 0.800 46 A HN 0.529 nan 8.150 nan 0.000 0.453 47 F N -0.492 119.438 119.950 -0.034 0.000 2.404 47 F HA 0.530 5.059 4.527 0.003 0.000 0.339 47 F C 0.168 175.899 175.800 -0.115 0.000 1.105 47 F CA -1.407 56.512 58.000 -0.134 0.000 1.087 47 F CB 0.787 39.617 39.000 -0.283 0.000 1.143 47 F HN -0.100 nan 8.300 nan 0.000 0.491 48 I N 3.524 124.110 120.570 0.027 0.000 2.352 48 I HA 0.190 4.362 4.170 0.003 0.000 0.290 48 I C -0.383 175.658 176.117 -0.127 0.000 1.036 48 I CA -0.317 60.965 61.300 -0.030 0.000 1.336 48 I CB 0.395 38.319 38.000 -0.127 0.000 1.407 48 I HN 0.481 nan 8.210 nan 0.000 0.497 49 H N 5.297 124.265 119.070 -0.170 0.000 2.502 49 H HA 0.493 5.050 4.556 0.002 0.000 0.327 49 H C -0.588 174.477 175.328 -0.438 0.000 1.099 49 H CA -0.204 55.742 56.048 -0.170 0.000 1.323 49 H CB 0.676 30.406 29.762 -0.054 0.000 1.450 49 H HN 0.470 nan 8.280 nan 0.000 0.502 50 H N 0.781 119.941 119.070 0.149 0.000 2.821 50 H HA 0.458 5.015 4.556 0.002 0.000 0.373 50 H C -0.346 175.032 175.328 0.083 0.000 1.165 50 H CA -0.866 55.239 56.048 0.096 0.000 1.154 50 H CB 2.192 31.977 29.762 0.039 0.000 1.765 50 H HN 0.728 nan 8.280 nan 0.000 0.549 51 T N -1.146 113.528 114.554 0.199 0.000 2.901 51 T HA 0.521 4.872 4.350 0.003 0.000 0.293 51 T C -0.984 173.811 174.700 0.159 0.000 1.084 51 T CA -0.790 61.404 62.100 0.156 0.000 1.008 51 T CB 3.022 71.975 68.868 0.142 0.000 1.170 51 T HN 0.760 nan 8.240 nan 0.000 0.509 52 H N -0.063 118.986 119.070 -0.034 0.000 3.060 52 H HA 0.417 4.974 4.556 0.003 0.000 0.330 52 H C -0.480 174.757 175.328 -0.152 0.000 1.305 52 H CA -1.490 54.428 56.048 -0.217 0.000 1.209 52 H CB 0.896 30.475 29.762 -0.305 0.000 1.913 52 H HN 0.620 nan 8.280 nan 0.000 0.534 53 F N -0.452 119.292 119.950 -0.343 0.000 2.754 53 F HA 0.302 4.830 4.527 0.002 0.000 0.297 53 F C 0.354 176.007 175.800 -0.246 0.000 1.122 53 F CA -0.376 57.495 58.000 -0.214 0.000 1.400 53 F CB 0.364 39.268 39.000 -0.160 0.000 1.117 53 F HN 0.284 nan 8.300 nan 0.000 0.587 54 D N 1.458 121.454 120.400 -0.672 0.000 2.373 54 D HA 0.126 4.768 4.640 0.003 0.000 0.227 54 D C 0.560 176.825 176.300 -0.060 0.000 1.091 54 D CA -0.001 53.867 54.000 -0.219 0.000 0.840 54 D CB 1.442 42.095 40.800 -0.246 0.000 1.060 54 D HN 0.152 nan 8.370 nan 0.000 0.502 55 E N 2.478 122.694 120.200 0.026 0.000 2.106 55 E HA -0.113 4.238 4.350 0.003 0.000 0.192 55 E C 1.847 178.480 176.600 0.056 0.000 0.984 55 E CA 0.696 57.124 56.400 0.047 0.000 0.806 55 E CB 0.152 29.887 29.700 0.059 0.000 0.750 55 E HN 0.442 nan 8.360 nan 0.000 0.458 56 R N 0.116 120.667 120.500 0.085 0.000 2.094 56 R HA -0.159 4.183 4.340 0.003 0.000 0.239 56 R C 2.266 178.661 176.300 0.158 0.000 1.137 56 R CA 1.868 58.035 56.100 0.111 0.000 0.943 56 R CB -0.612 29.788 30.300 0.168 0.000 0.850 56 R HN 0.309 nan 8.270 nan 0.000 0.433 57 G N 0.652 109.560 108.800 0.180 0.000 2.422 57 G HA2 -0.221 3.740 3.960 0.003 0.000 0.218 57 G HA3 -0.221 3.740 3.960 0.003 0.000 0.218 57 G C 1.310 176.264 174.900 0.090 0.000 1.140 57 G CA 0.425 45.633 45.100 0.179 0.000 0.775 57 G HN 0.295 nan 8.290 nan 0.000 0.545 58 L N 1.437 122.721 121.223 0.102 0.000 2.017 58 L HA 0.135 4.477 4.340 0.003 0.000 0.208 58 L C 2.876 179.719 176.870 -0.044 0.000 1.073 58 L CA 2.219 57.075 54.840 0.025 0.000 0.745 58 L CB -0.885 41.201 42.059 0.044 0.000 0.894 58 L HN 0.173 nan 8.230 nan 0.000 0.432 59 G N -1.750 107.005 108.800 -0.075 0.000 2.476 59 G HA2 -0.357 3.605 3.960 0.003 0.000 0.218 59 G HA3 -0.357 3.605 3.960 0.003 0.000 0.218 59 G C 1.355 176.124 174.900 -0.219 0.000 1.164 59 G CA 1.366 46.357 45.100 -0.181 0.000 0.768 59 G HN 0.602 nan 8.290 nan 0.000 0.560 60 H N -0.768 118.245 119.070 -0.094 0.000 2.428 60 H HA 0.054 4.612 4.556 0.002 0.000 0.296 60 H C 2.306 177.533 175.328 -0.169 0.000 1.062 60 H CA 0.830 56.806 56.048 -0.120 0.000 1.350 60 H CB -0.015 29.677 29.762 -0.118 0.000 1.403 60 H HN 0.291 nan 8.280 nan 0.000 0.533 61 L N 0.953 122.129 121.223 -0.078 0.000 1.989 61 L HA -0.174 4.168 4.340 0.003 0.000 0.211 61 L C 2.340 179.084 176.870 -0.210 0.000 1.071 61 L CA 2.024 56.750 54.840 -0.190 0.000 0.749 61 L CB -1.030 40.902 42.059 -0.212 0.000 0.890 61 L HN 0.232 nan 8.230 nan 0.000 0.431 62 A N -0.813 121.909 122.820 -0.164 0.000 1.933 62 A HA -0.193 4.128 4.320 0.003 0.000 0.218 62 A C 2.278 179.775 177.584 -0.145 0.000 1.175 62 A CA 1.890 53.833 52.037 -0.157 0.000 0.628 62 A CB -0.997 17.938 19.000 -0.108 0.000 0.814 62 A HN 0.524 nan 8.150 nan 0.000 0.444 63 L N -0.058 121.091 121.223 -0.122 0.000 2.017 63 L HA -0.023 4.319 4.340 0.003 0.000 0.208 63 L C 2.472 179.287 176.870 -0.091 0.000 1.073 63 L CA 2.215 57.002 54.840 -0.087 0.000 0.745 63 L CB -0.933 41.099 42.059 -0.045 0.000 0.894 63 L HN 0.318 nan 8.230 nan 0.000 0.432 64 G N -0.455 108.268 108.800 -0.128 0.000 2.446 64 G HA2 -0.258 3.703 3.960 0.003 0.000 0.217 64 G HA3 -0.258 3.703 3.960 0.003 0.000 0.217 64 G C 1.579 176.332 174.900 -0.245 0.000 1.168 64 G CA 1.179 46.167 45.100 -0.187 0.000 0.771 64 G HN 0.426 nan 8.290 nan 0.000 0.551 65 L N 0.799 121.847 121.223 -0.291 0.000 2.012 65 L HA -0.137 4.204 4.340 0.003 0.000 0.210 65 L C 3.445 180.177 176.870 -0.231 0.000 1.073 65 L CA 1.316 55.942 54.840 -0.357 0.000 0.748 65 L CB -0.571 41.180 42.059 -0.512 0.000 0.891 65 L HN 0.310 nan 8.230 nan 0.000 0.431 66 A N -0.003 122.726 122.820 -0.152 0.000 1.858 66 A HA -0.270 4.051 4.320 0.003 0.000 0.216 66 A C 2.397 179.942 177.584 -0.065 0.000 1.190 66 A CA 2.047 54.038 52.037 -0.077 0.000 0.617 66 A CB -0.597 18.372 19.000 -0.052 0.000 0.827 66 A HN 0.336 nan 8.150 nan 0.000 0.443 67 K N -0.508 119.850 120.400 -0.070 0.000 2.077 67 K HA -0.200 4.121 4.320 0.003 0.000 0.213 67 K C 1.819 178.374 176.600 -0.075 0.000 1.051 67 K CA 2.204 58.471 56.287 -0.033 0.000 0.929 67 K CB -0.305 32.185 32.500 -0.017 0.000 0.715 67 K HN 0.291 nan 8.250 nan 0.000 0.451 68 V N 0.494 120.268 119.914 -0.234 0.000 2.331 68 V HA -0.165 3.957 4.120 0.003 0.000 0.242 68 V C 2.271 178.317 176.094 -0.080 0.000 1.034 68 V CA 1.900 64.034 62.300 -0.277 0.000 1.027 68 V CB -0.079 31.475 31.823 -0.448 0.000 0.667 68 V HN 0.517 nan 8.190 nan 0.000 0.457 69 S N -1.069 114.588 115.700 -0.070 0.000 2.453 69 S HA -0.137 4.335 4.470 0.003 0.000 0.231 69 S C 1.183 175.795 174.600 0.019 0.000 1.005 69 S CA 0.574 58.775 58.200 0.001 0.000 0.949 69 S CB -0.201 63.026 63.200 0.045 0.000 0.774 69 S HN 0.479 nan 8.310 nan 0.000 0.510 70 K N 0.204 120.610 120.400 0.009 0.000 3.274 70 K HA -0.174 4.148 4.320 0.003 0.000 0.300 70 K C -0.621 175.989 176.600 0.016 0.000 1.230 70 K CA 1.175 57.470 56.287 0.013 0.000 0.884 70 K CB -2.332 30.180 32.500 0.019 0.000 1.242 70 K HN 0.797 nan 8.250 nan 0.000 0.467 71 Q N 0.369 120.188 119.800 0.030 0.000 2.248 71 Q HA 0.509 4.850 4.340 0.003 0.000 0.263 71 Q C -2.466 173.561 176.000 0.046 0.000 1.007 71 Q CA -2.245 53.587 55.803 0.047 0.000 0.877 71 Q CB 1.126 29.913 28.738 0.081 0.000 1.315 71 Q HN -0.119 nan 8.270 nan 0.000 0.454 72 P HA 0.072 nan 4.420 nan 0.000 0.271 72 P C -1.043 176.299 177.300 0.070 0.000 1.218 72 P CA -0.128 63.002 63.100 0.050 0.000 0.780 72 P CB 0.606 32.340 31.700 0.056 0.000 0.901 73 V N 1.808 121.748 119.914 0.044 0.000 2.638 73 V HA 0.619 4.741 4.120 0.003 0.000 0.306 73 V C 0.127 176.230 176.094 0.014 0.000 1.052 73 V CA -0.869 61.461 62.300 0.049 0.000 0.885 73 V CB 1.771 33.598 31.823 0.006 0.000 0.999 73 V HN 0.732 nan 8.190 nan 0.000 0.424 74 A N 4.252 127.073 122.820 0.001 0.000 2.293 74 A HA 0.903 5.225 4.320 0.003 0.000 0.302 74 A C -0.746 176.812 177.584 -0.045 0.000 1.119 74 A CA -0.499 51.516 52.037 -0.038 0.000 0.823 74 A CB 1.373 20.307 19.000 -0.111 0.000 1.097 74 A HN 0.793 nan 8.150 nan 0.000 0.491 75 V N 2.517 122.414 119.914 -0.029 0.000 2.623 75 V HA 0.377 4.499 4.120 0.003 0.000 0.304 75 V C -0.727 175.374 176.094 0.012 0.000 1.054 75 V CA -0.069 62.222 62.300 -0.014 0.000 0.882 75 V CB 1.463 33.276 31.823 -0.017 0.000 1.002 75 V HN 0.748 nan 8.190 nan 0.000 0.424 76 I N 5.522 126.101 120.570 0.015 0.000 2.441 76 I HA 0.784 4.955 4.170 0.003 0.000 0.295 76 I C -0.383 175.772 176.117 0.064 0.000 0.994 76 I CA -0.901 60.428 61.300 0.048 0.000 1.144 76 I CB 2.033 40.053 38.000 0.033 0.000 1.314 76 I HN 0.532 nan 8.210 nan 0.000 0.445 77 V N 1.081 121.048 119.914 0.089 0.000 3.130 77 V HA 0.612 4.733 4.120 0.003 0.000 0.310 77 V C -0.335 175.820 176.094 0.102 0.000 1.158 77 V CA -0.605 61.749 62.300 0.089 0.000 1.029 77 V CB 1.646 33.523 31.823 0.090 0.000 1.057 77 V HN 0.711 nan 8.190 nan 0.000 0.436 78 T N 1.397 116.005 114.554 0.090 0.000 2.816 78 T HA 0.495 4.846 4.350 0.003 0.000 0.282 78 T C 0.604 175.360 174.700 0.094 0.000 0.993 78 T CA 0.452 62.606 62.100 0.091 0.000 0.994 78 T CB 0.964 69.876 68.868 0.074 0.000 1.025 78 T HN 1.723 nan 8.240 nan 0.000 0.529 79 S N 0.871 116.627 115.700 0.093 0.000 2.589 79 S HA 0.602 5.073 4.470 0.003 0.000 0.265 79 S C 0.894 175.530 174.600 0.060 0.000 1.342 79 S CA 0.014 58.263 58.200 0.082 0.000 1.005 79 S CB 0.043 63.291 63.200 0.080 0.000 0.909 79 S HN 1.728 nan 8.310 nan 0.000 0.555 80 G N 0.841 109.667 108.800 0.043 0.000 2.482 80 G HA2 -0.207 3.755 3.960 0.003 0.000 0.214 80 G HA3 -0.207 3.755 3.960 0.003 0.000 0.214 80 G C 0.660 175.576 174.900 0.028 0.000 1.271 80 G CA 0.715 45.833 45.100 0.030 0.000 0.944 80 G HN 1.919 nan 8.290 nan 0.000 0.568 81 T N -0.894 113.680 114.554 0.033 0.000 3.007 81 T HA 0.288 4.640 4.350 0.003 0.000 0.270 81 T C 2.599 177.334 174.700 0.059 0.000 1.107 81 T CA 2.439 64.563 62.100 0.040 0.000 1.118 81 T CB -0.476 68.418 68.868 0.043 0.000 0.889 81 T HN 2.170 nan 8.240 nan 0.000 0.506 82 A N 1.499 124.356 122.820 0.062 0.000 1.915 82 A HA -0.114 4.207 4.320 0.003 0.000 0.220 82 A C 2.609 180.246 177.584 0.088 0.000 1.198 82 A CA 2.317 54.398 52.037 0.073 0.000 0.647 82 A CB -1.365 17.679 19.000 0.073 0.000 0.825 82 A HN 0.490 nan 8.150 nan 0.000 0.456 83 V N -0.568 119.395 119.914 0.082 0.000 2.427 83 V HA -0.191 3.931 4.120 0.003 0.000 0.248 83 V C 2.984 179.189 176.094 0.185 0.000 1.051 83 V CA 1.867 64.237 62.300 0.117 0.000 1.048 83 V CB -1.219 30.631 31.823 0.046 0.000 0.666 83 V HN 0.657 nan 8.190 nan 0.000 0.456 84 A N 0.050 122.930 122.820 0.100 0.000 1.969 84 A HA -0.184 4.137 4.320 0.003 0.000 0.218 84 A C 2.029 179.749 177.584 0.226 0.000 1.169 84 A CA 1.530 53.651 52.037 0.141 0.000 0.635 84 A CB -0.644 18.394 19.000 0.064 0.000 0.810 84 A HN 0.596 nan 8.150 nan 0.000 0.445 85 N N 0.093 118.887 118.700 0.158 0.000 2.443 85 N HA -0.064 4.677 4.740 0.003 0.000 0.184 85 N C 1.339 176.903 175.510 0.091 0.000 1.037 85 N CA 0.870 53.999 53.050 0.133 0.000 0.896 85 N CB -0.205 38.345 38.487 0.105 0.000 0.959 85 N HN 0.523 nan 8.380 nan 0.000 0.442 86 L N -0.280 120.993 121.223 0.082 0.000 2.376 86 L HA -0.121 4.220 4.340 0.003 0.000 0.219 86 L C 2.138 178.903 176.870 -0.175 0.000 1.133 86 L CA 0.387 55.181 54.840 -0.077 0.000 0.816 86 L CB -0.461 41.523 42.059 -0.125 0.000 0.933 86 L HN 0.104 nan 8.230 nan 0.000 0.449 87 Y N 1.553 121.752 120.300 -0.168 0.000 2.081 87 Y HA -0.168 4.383 4.550 0.002 0.000 0.280 87 Y C -0.047 175.705 175.900 -0.247 0.000 1.163 87 Y CA 1.035 58.995 58.100 -0.232 0.000 1.135 87 Y CB -1.710 36.794 38.460 0.072 0.000 0.970 87 Y HN 0.134 nan 8.280 nan 0.000 0.498 88 P HA -0.193 nan 4.420 nan 0.000 0.214 88 P C 1.509 178.675 177.300 -0.223 0.000 1.163 88 P CA 2.775 65.800 63.100 -0.125 0.000 0.889 88 P CB -0.250 31.460 31.700 0.017 0.000 0.790 89 A N -1.125 121.440 122.820 -0.425 0.000 1.968 89 A HA -0.125 4.196 4.320 0.003 0.000 0.217 89 A C 2.110 179.535 177.584 -0.265 0.000 1.169 89 A CA 1.089 52.825 52.037 -0.501 0.000 0.638 89 A CB -1.598 16.978 19.000 -0.707 0.000 0.812 89 A HN 0.148 nan 8.150 nan 0.000 0.446 90 L N -0.082 120.978 121.223 -0.272 0.000 2.046 90 L HA -0.120 4.222 4.340 0.003 0.000 0.208 90 L C 2.162 178.948 176.870 -0.140 0.000 1.077 90 L CA 1.791 56.489 54.840 -0.236 0.000 0.747 90 L CB -0.347 41.464 42.059 -0.412 0.000 0.896 90 L HN 0.416 nan 8.230 nan 0.000 0.432 91 I N -0.628 119.833 120.570 -0.181 0.000 2.252 91 I HA -0.244 3.928 4.170 0.003 0.000 0.245 91 I C 2.491 178.552 176.117 -0.093 0.000 1.102 91 I CA 1.341 62.519 61.300 -0.204 0.000 1.385 91 I CB -0.225 37.527 38.000 -0.413 0.000 1.064 91 I HN 0.352 nan 8.210 nan 0.000 0.414 92 E N 1.485 121.631 120.200 -0.089 0.000 2.051 92 E HA -0.214 4.137 4.350 0.003 0.000 0.192 92 E C 2.118 178.706 176.600 -0.021 0.000 0.991 92 E CA 1.771 58.149 56.400 -0.036 0.000 0.799 92 E CB -0.233 29.465 29.700 -0.002 0.000 0.748 92 E HN 0.396 nan 8.360 nan 0.000 0.449 93 A N 0.200 122.996 122.820 -0.039 0.000 1.940 93 A HA -0.090 4.232 4.320 0.003 0.000 0.219 93 A C 2.450 180.031 177.584 -0.006 0.000 1.176 93 A CA 1.839 53.860 52.037 -0.026 0.000 0.631 93 A CB -1.346 17.625 19.000 -0.050 0.000 0.814 93 A HN 0.426 nan 8.150 nan 0.000 0.446 94 G N -0.636 108.168 108.800 0.006 0.000 2.443 94 G HA2 -0.036 3.926 3.960 0.003 0.000 0.219 94 G HA3 -0.036 3.926 3.960 0.003 0.000 0.219 94 G C 1.479 176.398 174.900 0.032 0.000 1.131 94 G CA 0.977 46.098 45.100 0.034 0.000 0.775 94 G HN 0.455 nan 8.290 nan 0.000 0.547 95 L N 0.555 121.792 121.223 0.024 0.000 2.202 95 L HA 0.090 4.432 4.340 0.003 0.000 0.205 95 L C 2.838 179.718 176.870 0.016 0.000 1.083 95 L CA 1.541 56.393 54.840 0.020 0.000 0.790 95 L CB -0.111 41.956 42.059 0.013 0.000 0.942 95 L HN 0.321 nan 8.230 nan 0.000 0.452 96 T N -4.520 110.042 114.554 0.014 0.000 3.054 96 T HA 0.335 4.687 4.350 0.003 0.000 0.255 96 T C 1.332 176.041 174.700 0.016 0.000 1.035 96 T CA 0.414 62.524 62.100 0.016 0.000 0.941 96 T CB 0.904 69.785 68.868 0.021 0.000 1.026 96 T HN 0.377 nan 8.240 nan 0.000 0.533 97 G N 1.220 110.027 108.800 0.013 0.000 2.157 97 G HA2 -0.207 3.754 3.960 0.003 0.000 0.239 97 G HA3 -0.207 3.754 3.960 0.003 0.000 0.239 97 G C -0.271 174.626 174.900 -0.005 0.000 0.982 97 G CA -0.267 44.839 45.100 0.009 0.000 0.650 97 G HN 0.587 nan 8.290 nan 0.000 0.527 98 E N 0.891 121.088 120.200 -0.004 0.000 2.452 98 E HA 0.338 4.689 4.350 0.003 0.000 0.261 98 E C 0.596 177.185 176.600 -0.017 0.000 0.987 98 E CA 0.560 56.952 56.400 -0.013 0.000 0.926 98 E CB 0.395 30.083 29.700 -0.020 0.000 0.934 98 E HN 0.387 nan 8.360 nan 0.000 0.452 99 K N 3.553 123.944 120.400 -0.015 0.000 2.206 99 K HA 0.229 4.550 4.320 0.003 0.000 0.268 99 K C -0.564 176.030 176.600 -0.010 0.000 1.111 99 K CA -0.089 56.193 56.287 -0.008 0.000 0.955 99 K CB 0.219 32.720 32.500 0.001 0.000 1.406 99 K HN 0.311 nan 8.250 nan 0.000 0.427 100 L N 4.627 125.837 121.223 -0.021 0.000 2.272 100 L HA 0.387 4.728 4.340 0.003 0.000 0.289 100 L C -0.341 176.523 176.870 -0.011 0.000 1.032 100 L CA -1.029 53.792 54.840 -0.031 0.000 0.810 100 L CB 0.981 43.000 42.059 -0.068 0.000 1.205 100 L HN 0.349 nan 8.230 nan 0.000 0.422 101 I N 5.510 126.081 120.570 0.002 0.000 2.306 101 I HA 0.303 4.474 4.170 0.003 0.000 0.288 101 I C 0.042 176.180 176.117 0.034 0.000 1.036 101 I CA -0.514 60.802 61.300 0.026 0.000 1.221 101 I CB 0.995 39.009 38.000 0.025 0.000 1.385 101 I HN 0.424 nan 8.210 nan 0.000 0.472 102 L N 7.104 128.369 121.223 0.069 0.000 2.257 102 L HA 0.458 4.799 4.340 0.003 0.000 0.290 102 L C -0.323 176.657 176.870 0.183 0.000 1.044 102 L CA -0.471 54.428 54.840 0.098 0.000 0.810 102 L CB 0.782 42.887 42.059 0.076 0.000 1.193 102 L HN 0.364 nan 8.230 nan 0.000 0.425 103 L N 3.942 125.251 121.223 0.143 0.000 2.295 103 L HA 0.387 4.729 4.340 0.003 0.000 0.281 103 L C 0.263 177.248 176.870 0.191 0.000 1.018 103 L CA -0.362 54.577 54.840 0.165 0.000 0.841 103 L CB 1.494 43.625 42.059 0.120 0.000 1.218 103 L HN 0.579 nan 8.230 nan 0.000 0.424 104 T N 0.236 114.940 114.554 0.249 0.000 2.772 104 T HA 0.740 5.091 4.350 0.003 0.000 0.288 104 T C 0.193 175.028 174.700 0.225 0.000 0.994 104 T CA -0.715 61.532 62.100 0.244 0.000 0.951 104 T CB 1.596 70.662 68.868 0.330 0.000 0.933 104 T HN 0.540 nan 8.240 nan 0.000 0.447 105 A N 3.132 126.085 122.820 0.222 0.000 2.445 105 A HA 0.553 4.875 4.320 0.003 0.000 0.242 105 A C 0.198 177.901 177.584 0.199 0.000 1.075 105 A CA -0.338 51.864 52.037 0.274 0.000 0.777 105 A CB 0.183 19.343 19.000 0.265 0.000 1.013 105 A HN 0.920 nan 8.150 nan 0.000 0.493 106 D N -0.113 120.403 120.400 0.193 0.000 2.581 106 D HA 0.391 5.033 4.640 0.003 0.000 0.232 106 D C -0.223 176.145 176.300 0.113 0.000 1.143 106 D CA -0.615 53.453 54.000 0.114 0.000 0.881 106 D CB 1.138 41.974 40.800 0.061 0.000 1.500 106 D HN 0.417 nan 8.370 nan 0.000 0.458 107 R N 1.248 121.791 120.500 0.072 0.000 2.774 107 R HA 0.317 4.659 4.340 0.003 0.000 0.269 107 R C -1.892 174.422 176.300 0.024 0.000 1.068 107 R CA -1.079 55.053 56.100 0.055 0.000 1.180 107 R CB -0.441 29.880 30.300 0.036 0.000 1.077 107 R HN 0.416 nan 8.270 nan 0.000 0.513 108 P HA 0.110 nan 4.420 nan 0.000 0.274 108 P C -1.986 175.296 177.300 -0.031 0.000 1.246 108 P CA -1.360 61.721 63.100 -0.032 0.000 0.795 108 P CB 0.301 31.977 31.700 -0.040 0.000 1.006 109 P HA -0.136 nan 4.420 nan 0.000 0.220 109 P C 0.844 178.125 177.300 -0.032 0.000 1.148 109 P CA 1.539 64.616 63.100 -0.038 0.000 0.803 109 P CB -0.055 31.616 31.700 -0.047 0.000 0.782 110 E N -0.270 119.909 120.200 -0.035 0.000 2.418 110 E HA -0.028 4.323 4.350 0.003 0.000 0.197 110 E C 1.580 178.169 176.600 -0.019 0.000 1.026 110 E CA 0.636 57.019 56.400 -0.029 0.000 0.862 110 E CB -0.735 28.945 29.700 -0.033 0.000 0.799 110 E HN 0.309 nan 8.360 nan 0.000 0.518 111 L N 0.569 121.783 121.223 -0.015 0.000 2.769 111 L HA 0.202 4.543 4.340 0.003 0.000 0.240 111 L C -0.132 176.736 176.870 -0.003 0.000 1.163 111 L CA -0.363 54.474 54.840 -0.006 0.000 0.962 111 L CB 0.369 42.429 42.059 0.001 0.000 1.258 111 L HN 0.078 nan 8.230 nan 0.000 0.513 112 I N 0.063 120.628 120.570 -0.008 0.000 2.488 112 I HA 0.181 4.352 4.170 0.003 0.000 0.299 112 I C 0.316 176.429 176.117 -0.007 0.000 0.984 112 I CA -0.053 61.243 61.300 -0.007 0.000 1.250 112 I CB 1.115 39.109 38.000 -0.010 0.000 1.389 112 I HN 0.117 nan 8.210 nan 0.000 0.488 113 D N 3.458 123.855 120.400 -0.005 0.000 2.800 113 D HA -0.175 4.467 4.640 0.003 0.000 0.232 113 D C 0.416 176.714 176.300 -0.004 0.000 1.137 113 D CA 0.991 54.988 54.000 -0.005 0.000 0.718 113 D CB -1.136 39.660 40.800 -0.007 0.000 1.084 113 D HN 0.842 nan 8.370 nan 0.000 0.432 114 C N -3.460 115.838 119.300 -0.003 0.000 3.613 114 C HA 0.698 5.159 4.460 0.003 0.000 0.277 114 C C 1.610 176.600 174.990 0.000 0.000 2.235 114 C CA 0.447 59.463 59.018 -0.002 0.000 1.657 114 C CB 0.202 27.940 27.740 -0.004 0.000 3.412 114 C HN 0.835 nan 8.230 nan 0.000 0.432 115 G N 1.030 109.831 108.800 0.002 0.000 2.176 115 G HA2 0.193 4.154 3.960 0.003 0.000 0.253 115 G HA3 0.193 4.154 3.960 0.003 0.000 0.253 115 G C 0.366 175.270 174.900 0.006 0.000 0.979 115 G CA 0.231 45.334 45.100 0.004 0.000 0.641 115 G HN 1.753 nan 8.290 nan 0.000 0.530 116 A N -0.316 122.509 122.820 0.007 0.000 2.327 116 A HA 0.622 4.943 4.320 0.003 0.000 0.255 116 A C 0.525 178.118 177.584 0.014 0.000 1.099 116 A CA -0.094 51.949 52.037 0.011 0.000 0.801 116 A CB 0.303 19.310 19.000 0.011 0.000 1.062 116 A HN 0.370 nan 8.150 nan 0.000 0.496 117 N N -0.003 118.708 118.700 0.019 0.000 2.498 117 N HA 0.246 4.987 4.740 0.003 0.000 0.287 117 N C -0.202 175.323 175.510 0.025 0.000 1.097 117 N CA 0.193 53.256 53.050 0.021 0.000 0.973 117 N CB 1.340 39.841 38.487 0.022 0.000 1.153 117 N HN 0.775 nan 8.380 nan 0.000 0.472 118 Q N 0.134 119.949 119.800 0.025 0.000 2.487 118 Q HA -0.240 4.102 4.340 0.003 0.000 0.279 118 Q C -1.670 174.348 176.000 0.029 0.000 1.228 118 Q CA 0.573 56.394 55.803 0.030 0.000 0.873 118 Q CB -1.145 27.615 28.738 0.036 0.000 1.260 118 Q HN 0.637 nan 8.270 nan 0.000 0.471 119 A N 0.883 123.716 122.820 0.021 0.000 2.357 119 A HA 0.793 5.115 4.320 0.003 0.000 0.295 119 A C -0.267 177.321 177.584 0.008 0.000 1.121 119 A CA -0.233 51.814 52.037 0.017 0.000 0.742 119 A CB 0.825 19.834 19.000 0.016 0.000 1.181 119 A HN 0.700 nan 8.150 nan 0.000 0.454 120 I N -1.339 119.232 120.570 0.002 0.000 3.354 120 I HA 0.653 4.825 4.170 0.003 0.000 0.316 120 I C -0.613 175.493 176.117 -0.018 0.000 1.182 120 I CA -1.511 59.783 61.300 -0.010 0.000 0.942 120 I CB 1.908 39.897 38.000 -0.019 0.000 1.299 120 I HN 0.497 nan 8.210 nan 0.000 0.473 121 R N 1.886 122.368 120.500 -0.030 0.000 2.248 121 R HA 0.269 4.610 4.340 0.003 0.000 0.337 121 R C -0.086 176.177 176.300 -0.063 0.000 1.085 121 R CA -0.161 55.917 56.100 -0.037 0.000 0.934 121 R CB 1.018 31.299 30.300 -0.033 0.000 1.034 121 R HN 0.687 nan 8.270 nan 0.000 0.465 122 Q N 1.734 121.507 119.800 -0.045 0.000 2.394 122 Q HA 0.105 4.447 4.340 0.003 0.000 0.218 122 Q C -1.723 174.275 176.000 -0.003 0.000 0.907 122 Q CA -0.291 55.482 55.803 -0.050 0.000 0.919 122 Q CB -0.005 28.742 28.738 0.015 0.000 1.051 122 Q HN 0.406 nan 8.270 nan 0.000 0.538 123 P HA 0.004 nan 4.420 nan 0.000 0.267 123 P C 0.268 177.569 177.300 0.002 0.000 1.209 123 P CA 1.377 64.472 63.100 -0.009 0.000 0.763 123 P CB 0.576 32.264 31.700 -0.020 0.000 0.816 124 G N 3.239 112.068 108.800 0.049 0.000 2.155 124 G HA2 -0.381 3.581 3.960 0.003 0.000 0.257 124 G HA3 -0.381 3.581 3.960 0.003 0.000 0.257 124 G C 1.062 175.935 174.900 -0.045 0.000 0.983 124 G CA 0.418 45.545 45.100 0.045 0.000 0.676 124 G HN 0.456 nan 8.290 nan 0.000 0.528 125 M N -1.192 118.286 119.600 -0.203 0.000 2.195 125 M HA 0.015 4.497 4.480 0.003 0.000 0.260 125 M C 1.506 177.447 176.300 -0.598 0.000 1.066 125 M CA 1.642 56.640 55.300 -0.504 0.000 1.089 125 M CB -0.176 31.820 32.600 -1.008 0.000 1.377 125 M HN 0.300 nan 8.290 nan 0.000 0.411 126 F N -0.497 119.337 119.950 -0.192 0.000 2.641 126 F HA 0.440 4.970 4.527 0.005 0.000 0.302 126 F C 1.368 177.258 175.800 0.150 0.000 1.098 126 F CA -0.022 57.820 58.000 -0.264 0.000 1.318 126 F CB -1.203 37.656 39.000 -0.235 0.000 1.035 126 F HN 0.170 nan 8.300 nan 0.000 0.551 127 A N 0.783 123.738 122.820 0.224 0.000 5.395 127 A HA -0.394 3.928 4.320 0.003 0.000 0.324 127 A C 1.847 179.527 177.584 0.161 0.000 1.813 127 A CA 2.251 54.407 52.037 0.198 0.000 0.714 127 A CB -1.997 17.154 19.000 0.251 0.000 1.374 127 A HN 0.658 nan 8.150 nan 0.000 0.390 128 S N -1.057 114.663 115.700 0.033 0.000 2.605 128 S HA 0.158 4.629 4.470 0.003 0.000 0.217 128 S C 1.225 175.739 174.600 -0.143 0.000 0.958 128 S CA 0.873 59.026 58.200 -0.078 0.000 0.919 128 S CB -0.431 62.683 63.200 -0.143 0.000 0.780 128 S HN 0.705 nan 8.310 nan 0.000 0.507 129 H N 2.159 121.339 119.070 0.183 0.000 2.395 129 H HA 0.187 4.744 4.556 0.002 0.000 0.299 129 H C -1.640 173.739 175.328 0.085 0.000 1.070 129 H CA 0.196 56.330 56.048 0.143 0.000 1.356 129 H CB -1.688 28.207 29.762 0.221 0.000 1.401 129 H HN 0.419 nan 8.280 nan 0.000 0.524 130 P HA 0.027 nan 4.420 nan 0.000 0.271 130 P C 0.846 178.167 177.300 0.035 0.000 1.218 130 P CA 0.347 63.514 63.100 0.112 0.000 0.780 130 P CB 0.821 32.631 31.700 0.183 0.000 0.901 131 T N -0.052 114.480 114.554 -0.038 0.000 2.746 131 T HA -0.083 4.268 4.350 0.003 0.000 0.267 131 T C 0.538 175.032 174.700 -0.343 0.000 1.039 131 T CA 1.535 63.517 62.100 -0.197 0.000 1.142 131 T CB -0.435 68.278 68.868 -0.258 0.000 0.866 131 T HN 0.474 nan 8.240 nan 0.000 0.444 132 H N -0.185 118.920 119.070 0.059 0.000 2.768 132 H HA 0.610 5.167 4.556 0.002 0.000 0.371 132 H C -0.969 174.417 175.328 0.097 0.000 1.151 132 H CA -0.639 55.448 56.048 0.064 0.000 1.165 132 H CB 1.911 31.692 29.762 0.033 0.000 1.722 132 H HN 0.017 nan 8.280 nan 0.000 0.543 133 S N 2.504 118.342 115.700 0.231 0.000 2.519 133 S HA 0.494 4.966 4.470 0.003 0.000 0.309 133 S C 0.178 174.837 174.600 0.099 0.000 1.100 133 S CA -0.724 57.579 58.200 0.172 0.000 1.059 133 S CB 0.979 64.284 63.200 0.175 0.000 1.008 133 S HN 0.357 nan 8.310 nan 0.000 0.478 134 I N 2.716 123.304 120.570 0.029 0.000 2.354 134 I HA 0.266 4.438 4.170 0.003 0.000 0.286 134 I C -0.224 175.861 176.117 -0.054 0.000 1.007 134 I CA -0.532 60.772 61.300 0.007 0.000 1.167 134 I CB 1.553 39.549 38.000 -0.007 0.000 1.320 134 I HN 0.483 nan 8.210 nan 0.000 0.458 135 S N 7.565 123.254 115.700 -0.018 0.000 2.473 135 S HA 0.442 4.914 4.470 0.003 0.000 0.312 135 S C 0.038 174.676 174.600 0.062 0.000 1.087 135 S CA -0.691 57.490 58.200 -0.031 0.000 1.077 135 S CB 0.035 63.224 63.200 -0.018 0.000 1.065 135 S HN 0.402 nan 8.310 nan 0.000 0.510 136 L N 4.639 125.912 121.223 0.082 0.000 2.461 136 L HA 0.249 4.590 4.340 0.003 0.000 0.272 136 L C -1.610 175.364 176.870 0.173 0.000 1.197 136 L CA -1.588 53.385 54.840 0.221 0.000 0.836 136 L CB 0.003 42.223 42.059 0.268 0.000 1.105 136 L HN 0.317 nan 8.230 nan 0.000 0.477 137 P HA 0.053 nan 4.420 nan 0.000 0.274 137 P C -0.668 176.598 177.300 -0.057 0.000 1.246 137 P CA -0.644 62.491 63.100 0.058 0.000 0.795 137 P CB 0.520 32.228 31.700 0.014 0.000 1.006 138 R N 1.767 122.169 120.500 -0.162 0.000 2.494 138 R HA 0.035 4.376 4.340 0.003 0.000 0.291 138 R C -1.886 174.110 176.300 -0.506 0.000 0.953 138 R CA -0.806 55.123 56.100 -0.286 0.000 1.098 138 R CB -0.764 29.412 30.300 -0.208 0.000 0.911 138 R HN 0.359 nan 8.270 nan 0.000 0.407 139 P HA -0.011 nan 4.420 nan 0.000 0.264 139 P C -0.932 175.987 177.300 -0.634 0.000 1.193 139 P CA 0.411 62.662 63.100 -1.414 0.000 0.763 139 P CB 1.189 32.072 31.700 -1.361 0.000 0.810 140 T N 1.323 115.568 114.554 -0.515 0.000 2.932 140 T HA 0.144 4.495 4.350 0.003 0.000 0.318 140 T C 0.561 174.986 174.700 -0.459 0.000 1.265 140 T CA -0.492 61.332 62.100 -0.461 0.000 1.036 140 T CB 1.130 69.816 68.868 -0.303 0.000 1.209 140 T HN 0.273 nan 8.240 nan 0.000 0.484 141 Q N 0.781 120.042 119.800 -0.898 0.000 2.369 141 Q HA -0.048 4.293 4.340 0.003 0.000 0.206 141 Q C 0.641 176.630 176.000 -0.018 0.000 0.963 141 Q CA 1.045 56.474 55.803 -0.622 0.000 0.894 141 Q CB 0.130 28.496 28.738 -0.620 0.000 0.965 141 Q HN 0.617 nan 8.270 nan 0.000 0.475 142 D N 0.227 120.585 120.400 -0.071 0.000 2.350 142 D HA -0.002 4.640 4.640 0.003 0.000 0.216 142 D C 0.153 176.515 176.300 0.103 0.000 0.968 142 D CA 0.757 54.767 54.000 0.015 0.000 0.894 142 D CB 0.205 40.971 40.800 -0.056 0.000 0.909 142 D HN 0.229 nan 8.370 nan 0.000 0.520 143 I N 2.788 123.490 120.570 0.219 0.000 2.321 143 I HA 0.179 4.350 4.170 0.003 0.000 0.291 143 I C -2.167 174.313 176.117 0.606 0.000 0.998 143 I CA -2.152 59.323 61.300 0.291 0.000 1.227 143 I CB 1.954 40.097 38.000 0.238 0.000 1.368 143 I HN -0.290 nan 8.210 nan 0.000 0.466 144 P HA 0.092 nan 4.420 nan 0.000 0.275 144 P C 0.336 177.631 177.300 -0.009 0.000 1.228 144 P CA -0.263 62.955 63.100 0.197 0.000 0.786 144 P CB 1.452 33.168 31.700 0.027 0.000 0.927 145 A N 4.543 126.967 122.820 -0.660 0.000 2.032 145 A HA -0.244 4.078 4.320 0.003 0.000 0.221 145 A C 2.185 179.278 177.584 -0.818 0.000 1.165 145 A CA 1.804 53.264 52.037 -0.962 0.000 0.645 145 A CB -1.015 17.030 19.000 -1.592 0.000 0.807 145 A HN 0.702 nan 8.150 nan 0.000 0.453 146 R N -1.968 118.040 120.500 -0.820 0.000 2.115 146 R HA -0.177 4.165 4.340 0.003 0.000 0.230 146 R C 2.025 177.951 176.300 -0.624 0.000 1.111 146 R CA 1.475 56.922 56.100 -1.089 0.000 0.976 146 R CB -0.713 29.019 30.300 -0.946 0.000 0.870 146 R HN 0.634 nan 8.270 nan 0.000 0.445 147 W N 1.900 122.973 121.300 -0.378 0.000 2.354 147 W HA -0.183 4.479 4.660 0.002 0.000 0.315 147 W C 1.910 178.275 176.519 -0.256 0.000 1.206 147 W CA 1.317 58.535 57.345 -0.211 0.000 1.290 147 W CB -0.393 29.020 29.460 -0.078 0.000 1.152 147 W HN 0.124 nan 8.180 nan 0.000 0.489 148 L N 1.134 122.149 121.223 -0.347 0.000 2.017 148 L HA -0.157 4.184 4.340 0.003 0.000 0.208 148 L C 2.558 179.021 176.870 -0.677 0.000 1.073 148 L CA 2.649 57.126 54.840 -0.605 0.000 0.745 148 L CB -1.517 40.273 42.059 -0.447 0.000 0.894 148 L HN 0.151 nan 8.230 nan 0.000 0.432 149 V N -2.720 116.780 119.914 -0.689 0.000 2.548 149 V HA -0.115 4.007 4.120 0.003 0.000 0.249 149 V C 2.273 178.089 176.094 -0.463 0.000 1.055 149 V CA 1.844 63.782 62.300 -0.603 0.000 1.065 149 V CB -0.451 30.871 31.823 -0.835 0.000 0.681 149 V HN 0.495 nan 8.190 nan 0.000 0.462 150 S N 1.014 116.397 115.700 -0.527 0.000 2.368 150 S HA -0.163 4.308 4.470 0.003 0.000 0.225 150 S C 1.947 176.349 174.600 -0.329 0.000 1.030 150 S CA 2.047 60.078 58.200 -0.282 0.000 0.999 150 S CB -0.642 62.433 63.200 -0.208 0.000 0.844 150 S HN 0.817 nan 8.310 nan 0.000 0.459 151 T N 2.401 116.584 114.554 -0.619 0.000 2.746 151 T HA 0.006 4.357 4.350 0.003 0.000 0.267 151 T C 1.732 176.249 174.700 -0.305 0.000 1.039 151 T CA 1.090 62.872 62.100 -0.530 0.000 1.142 151 T CB -0.386 67.970 68.868 -0.854 0.000 0.866 151 T HN 0.298 nan 8.240 nan 0.000 0.444 152 I N 1.316 121.698 120.570 -0.314 0.000 2.252 152 I HA -0.139 4.032 4.170 0.003 0.000 0.245 152 I C 2.264 178.261 176.117 -0.200 0.000 1.102 152 I CA 1.140 62.311 61.300 -0.215 0.000 1.385 152 I CB -0.288 37.609 38.000 -0.171 0.000 1.064 152 I HN 0.082 nan 8.210 nan 0.000 0.414 153 D N -0.469 119.874 120.400 -0.094 0.000 2.144 153 D HA -0.238 4.403 4.640 0.003 0.000 0.199 153 D C 1.939 178.205 176.300 -0.056 0.000 0.984 153 D CA 1.360 55.381 54.000 0.034 0.000 0.834 153 D CB -0.378 40.542 40.800 0.201 0.000 0.955 153 D HN 0.440 nan 8.370 nan 0.000 0.465 154 H N 0.996 119.977 119.070 -0.149 0.000 2.290 154 H HA -0.055 4.502 4.556 0.002 0.000 0.298 154 H C 1.913 177.079 175.328 -0.270 0.000 1.087 154 H CA 2.448 58.392 56.048 -0.173 0.000 1.291 154 H CB -0.284 29.363 29.762 -0.193 0.000 1.369 154 H HN 0.038 nan 8.280 nan 0.000 0.492 155 A N 0.923 123.465 122.820 -0.464 0.000 1.908 155 A HA -0.121 4.201 4.320 0.003 0.000 0.218 155 A C 2.444 179.816 177.584 -0.352 0.000 1.181 155 A CA 1.688 53.386 52.037 -0.565 0.000 0.627 155 A CB -0.667 18.181 19.000 -0.254 0.000 0.818 155 A HN 0.487 nan 8.150 nan 0.000 0.445 156 L N -1.190 119.813 121.223 -0.367 0.000 2.270 156 L HA -0.024 4.318 4.340 0.003 0.000 0.210 156 L C 2.627 179.359 176.870 -0.230 0.000 1.104 156 L CA 1.555 56.178 54.840 -0.362 0.000 0.804 156 L CB -1.461 40.108 42.059 -0.816 0.000 0.937 156 L HN 0.510 nan 8.230 nan 0.000 0.450 157 G N -0.133 108.543 108.800 -0.206 0.000 2.396 157 G HA2 -0.202 3.759 3.960 0.003 0.000 0.214 157 G HA3 -0.202 3.759 3.960 0.003 0.000 0.214 157 G C 1.516 176.393 174.900 -0.037 0.000 1.166 157 G CA 1.055 46.149 45.100 -0.009 0.000 0.793 157 G HN 0.438 nan 8.290 nan 0.000 0.533 158 T N -1.050 113.419 114.554 -0.142 0.000 3.160 158 T HA 0.224 4.575 4.350 0.003 0.000 0.257 158 T C 0.960 175.717 174.700 0.094 0.000 1.147 158 T CA -0.267 61.801 62.100 -0.053 0.000 1.064 158 T CB 0.002 68.767 68.868 -0.171 0.000 0.949 158 T HN 0.028 nan 8.240 nan 0.000 0.526 159 L N 2.633 123.905 121.223 0.083 0.000 2.433 159 L HA 0.293 4.634 4.340 0.003 0.000 0.284 159 L C 1.324 178.248 176.870 0.091 0.000 1.120 159 L CA -0.166 54.747 54.840 0.121 0.000 0.879 159 L CB 0.119 42.228 42.059 0.085 0.000 1.232 159 L HN 0.288 nan 8.230 nan 0.000 0.454 160 H N 4.392 123.470 119.070 0.013 0.000 2.389 160 H HA 0.347 4.904 4.556 0.002 0.000 0.299 160 H C 0.238 175.565 175.328 -0.002 0.000 1.081 160 H CA 0.980 57.031 56.048 0.004 0.000 1.345 160 H CB 0.397 30.157 29.762 -0.003 0.000 1.393 160 H HN 0.694 nan 8.280 nan 0.000 0.520 161 A N -1.502 121.348 122.820 0.051 0.000 2.581 161 A HA 0.534 4.856 4.320 0.003 0.000 0.294 161 A C 0.000 177.596 177.584 0.019 0.000 1.035 161 A CA -0.198 51.848 52.037 0.015 0.000 0.684 161 A CB 0.219 19.268 19.000 0.081 0.000 1.282 161 A HN 1.058 nan 8.150 nan 0.000 0.417 162 G N -0.696 108.106 108.800 0.003 0.000 2.685 162 G HA2 0.520 4.481 3.960 0.003 0.000 0.387 162 G HA3 0.520 4.481 3.960 0.003 0.000 0.387 162 G C 0.517 175.413 174.900 -0.007 0.000 1.324 162 G CA 0.153 45.251 45.100 -0.003 0.000 0.878 162 G HN 2.406 nan 8.290 nan 0.000 0.527 163 G N -1.883 106.911 108.800 -0.009 0.000 2.522 163 G HA2 0.755 4.716 3.960 0.003 0.000 0.304 163 G HA3 0.755 4.716 3.960 0.003 0.000 0.304 163 G C -0.708 174.213 174.900 0.034 0.000 1.210 163 G CA 0.123 45.221 45.100 -0.004 0.000 0.960 163 G HN 1.542 nan 8.290 nan 0.000 0.497 164 V N 0.083 120.036 119.914 0.064 0.000 2.686 164 V HA 0.305 4.426 4.120 0.003 0.000 0.306 164 V C -0.864 175.341 176.094 0.185 0.000 1.065 164 V CA -0.790 61.587 62.300 0.129 0.000 0.894 164 V CB 1.739 33.627 31.823 0.109 0.000 1.004 164 V HN 0.924 nan 8.190 nan 0.000 0.424 165 H N 5.563 124.704 119.070 0.118 0.000 2.541 165 H HA 0.631 5.188 4.556 0.002 0.000 0.316 165 H C -1.093 174.313 175.328 0.130 0.000 1.043 165 H CA -0.845 55.297 56.048 0.156 0.000 1.232 165 H CB 1.079 31.003 29.762 0.269 0.000 1.406 165 H HN 0.585 nan 8.280 nan 0.000 0.469 166 I N 4.982 125.655 120.570 0.172 0.000 2.354 166 I HA 0.087 4.259 4.170 0.003 0.000 0.286 166 I C -0.187 175.900 176.117 -0.050 0.000 1.007 166 I CA -0.646 60.646 61.300 -0.013 0.000 1.167 166 I CB 1.147 39.170 38.000 0.040 0.000 1.320 166 I HN 0.578 nan 8.210 nan 0.000 0.458 167 N N 5.353 123.883 118.700 -0.284 0.000 2.472 167 N HA 0.349 5.091 4.740 0.003 0.000 0.277 167 N C -1.235 174.263 175.510 -0.021 0.000 1.081 167 N CA -0.166 52.796 53.050 -0.147 0.000 0.973 167 N CB 0.882 39.213 38.487 -0.260 0.000 1.105 167 N HN 0.569 nan 8.380 nan 0.000 0.470 168 C N 6.075 125.399 119.300 0.039 0.000 2.814 168 C HA 0.445 4.907 4.460 0.003 0.000 0.269 168 C C -2.376 172.519 174.990 -0.159 0.000 1.090 168 C CA -1.305 57.701 59.018 -0.019 0.000 1.492 168 C CB 0.374 28.197 27.740 0.138 0.000 1.825 168 C HN 0.638 nan 8.230 nan 0.000 0.442 169 P HA 0.483 nan 4.420 nan 0.000 0.277 169 P C -0.994 175.967 177.300 -0.565 0.000 1.240 169 P CA 0.020 62.990 63.100 -0.216 0.000 0.798 169 P CB 0.753 32.372 31.700 -0.135 0.000 0.979 170 F N 0.093 120.025 119.950 -0.030 0.000 2.561 170 F HA 0.494 5.022 4.527 0.002 0.000 0.313 170 F C 0.445 176.197 175.800 -0.080 0.000 1.126 170 F CA -0.986 56.971 58.000 -0.072 0.000 0.918 170 F CB 1.587 40.571 39.000 -0.026 0.000 1.199 170 F HN 0.257 nan 8.300 nan 0.000 0.444 171 A N 3.078 125.924 122.820 0.045 0.000 2.520 171 A HA 0.289 4.611 4.320 0.003 0.000 0.245 171 A C 0.178 177.768 177.584 0.010 0.000 1.072 171 A CA -0.454 51.578 52.037 -0.008 0.000 0.761 171 A CB -0.025 18.941 19.000 -0.057 0.000 1.004 171 A HN 0.671 nan 8.150 nan 0.000 0.499 172 E N 2.733 122.922 120.200 -0.018 0.000 2.354 172 E HA 0.346 4.698 4.350 0.003 0.000 0.269 172 E C -2.276 174.254 176.600 -0.117 0.000 1.036 172 E CA -1.354 55.010 56.400 -0.060 0.000 0.876 172 E CB 0.127 29.807 29.700 -0.034 0.000 1.009 172 E HN 0.519 nan 8.360 nan 0.000 0.416 173 P HA 0.244 nan 4.420 nan 0.000 0.286 173 P C 0.182 177.246 177.300 -0.394 0.000 1.261 173 P CA -0.496 62.339 63.100 -0.442 0.000 0.821 173 P CB 0.949 32.174 31.700 -0.792 0.000 1.013 174 L N 1.512 122.550 121.223 -0.309 0.000 2.645 174 L HA 0.143 4.485 4.340 0.003 0.000 0.234 174 L C -0.118 176.756 176.870 0.007 0.000 1.165 174 L CA 0.048 54.835 54.840 -0.087 0.000 0.944 174 L CB -0.807 41.266 42.059 0.024 0.000 1.149 174 L HN 0.509 nan 8.230 nan 0.000 0.446 175 Y N -3.725 116.567 120.300 -0.013 0.000 2.609 175 Y HA 0.790 5.341 4.550 0.002 0.000 0.336 175 Y C 0.227 176.126 175.900 -0.001 0.000 1.129 175 Y CA -0.502 57.592 58.100 -0.009 0.000 1.040 175 Y CB 0.963 39.418 38.460 -0.008 0.000 1.310 175 Y HN -0.060 nan 8.280 nan 0.000 0.460 176 G N 0.961 109.870 108.800 0.181 0.000 1.844 176 G HA2 -0.174 3.788 3.960 0.003 0.000 0.177 176 G HA3 -0.174 3.788 3.960 0.003 0.000 0.177 176 G C 0.476 175.419 174.900 0.072 0.000 1.010 176 G CA 0.086 45.270 45.100 0.141 0.000 1.257 176 G HN 0.535 nan 8.290 nan 0.000 0.428 177 E N -0.159 120.062 120.200 0.035 0.000 2.153 177 E HA -0.041 4.311 4.350 0.003 0.000 0.194 177 E C 1.762 178.381 176.600 0.031 0.000 0.988 177 E CA 1.533 57.951 56.400 0.029 0.000 0.811 177 E CB 0.001 29.709 29.700 0.013 0.000 0.746 177 E HN 0.778 nan 8.360 nan 0.000 0.466 178 M N 0.494 120.115 119.600 0.034 0.000 2.965 178 M HA -0.184 4.298 4.480 0.003 0.000 0.213 178 M C -0.536 175.785 176.300 0.036 0.000 0.564 178 M CA 0.776 56.098 55.300 0.036 0.000 0.784 178 M CB -0.879 31.742 32.600 0.035 0.000 2.816 178 M HN 0.174 nan 8.290 nan 0.000 0.409 179 D N -1.357 119.067 120.400 0.039 0.000 2.481 179 D HA 0.336 4.977 4.640 0.003 0.000 0.283 179 D C 0.519 176.851 176.300 0.054 0.000 1.192 179 D CA 0.267 54.291 54.000 0.041 0.000 1.100 179 D CB -0.004 40.818 40.800 0.036 0.000 1.166 179 D HN 0.196 nan 8.370 nan 0.000 0.584 180 D N -1.289 119.145 120.400 0.058 0.000 2.340 180 D HA 0.069 4.711 4.640 0.003 0.000 0.220 180 D C -0.112 176.252 176.300 0.106 0.000 1.039 180 D CA 0.284 54.329 54.000 0.075 0.000 0.866 180 D CB -0.423 40.415 40.800 0.064 0.000 0.913 180 D HN 0.283 nan 8.370 nan 0.000 0.523 181 T N 0.006 114.622 114.554 0.104 0.000 2.866 181 T HA 0.307 4.659 4.350 0.003 0.000 0.293 181 T C 1.508 176.357 174.700 0.247 0.000 1.005 181 T CA 0.810 62.989 62.100 0.132 0.000 1.162 181 T CB 0.820 69.751 68.868 0.104 0.000 0.968 181 T HN 0.307 nan 8.240 nan 0.000 0.530 182 G N 1.942 110.927 108.800 0.308 0.000 2.184 182 G HA2 -0.264 3.697 3.960 0.003 0.000 0.264 182 G HA3 -0.264 3.697 3.960 0.003 0.000 0.264 182 G C 0.765 175.952 174.900 0.478 0.000 0.975 182 G CA 0.311 45.730 45.100 0.532 0.000 0.642 182 G HN 0.643 nan 8.290 nan 0.000 0.536 183 L N 2.105 123.506 121.223 0.297 0.000 2.005 183 L HA 0.070 4.412 4.340 0.003 0.000 0.207 183 L C 3.025 180.036 176.870 0.235 0.000 1.072 183 L CA 3.308 58.281 54.840 0.221 0.000 0.744 183 L CB -0.866 41.272 42.059 0.132 0.000 0.895 183 L HN 0.747 nan 8.230 nan 0.000 0.433 184 S N -2.248 113.587 115.700 0.225 0.000 2.453 184 S HA -0.237 4.235 4.470 0.003 0.000 0.231 184 S C 1.851 176.614 174.600 0.272 0.000 1.005 184 S CA 0.697 59.020 58.200 0.204 0.000 0.949 184 S CB -1.302 61.989 63.200 0.152 0.000 0.774 184 S HN 0.609 nan 8.310 nan 0.000 0.510 185 W N 2.344 123.752 121.300 0.180 0.000 2.355 185 W HA -0.087 4.575 4.660 0.003 0.000 0.309 185 W C 2.385 179.044 176.519 0.233 0.000 1.206 185 W CA 1.714 59.191 57.345 0.221 0.000 1.284 185 W CB -0.399 29.273 29.460 0.353 0.000 1.145 185 W HN 0.296 nan 8.180 nan 0.000 0.502 186 Q N -0.160 119.881 119.800 0.401 0.000 2.170 186 Q HA -0.279 4.062 4.340 0.003 0.000 0.203 186 Q C 2.162 178.354 176.000 0.321 0.000 0.976 186 Q CA 1.813 57.786 55.803 0.283 0.000 0.858 186 Q CB -0.445 28.518 28.738 0.375 0.000 0.907 186 Q HN 0.526 nan 8.270 nan 0.000 0.433 187 Q N 0.056 119.989 119.800 0.222 0.000 2.291 187 Q HA -0.111 4.230 4.340 0.003 0.000 0.205 187 Q C 1.710 177.814 176.000 0.174 0.000 0.970 187 Q CA 0.696 56.622 55.803 0.205 0.000 0.876 187 Q CB 0.091 28.912 28.738 0.138 0.000 0.935 187 Q HN 0.160 nan 8.270 nan 0.000 0.455 188 R N 0.020 120.565 120.500 0.075 0.000 2.285 188 R HA -0.051 4.291 4.340 0.003 0.000 0.213 188 R C 1.657 177.966 176.300 0.015 0.000 1.068 188 R CA 0.636 56.750 56.100 0.024 0.000 1.004 188 R CB -0.040 30.225 30.300 -0.058 0.000 0.873 188 R HN 0.233 nan 8.270 nan 0.000 0.467 189 L N -0.544 120.680 121.223 0.002 0.000 2.362 189 L HA 0.044 4.385 4.340 0.003 0.000 0.219 189 L C 1.457 178.508 176.870 0.301 0.000 1.134 189 L CA 0.532 55.354 54.840 -0.030 0.000 0.807 189 L CB -0.798 41.039 42.059 -0.370 0.000 0.927 189 L HN 0.431 nan 8.230 nan 0.000 0.447 190 G N 1.582 110.579 108.800 0.328 0.000 2.566 190 G HA2 -0.414 3.547 3.960 0.003 0.000 0.280 190 G HA3 -0.414 3.547 3.960 0.003 0.000 0.280 190 G C 0.268 175.390 174.900 0.369 0.000 1.225 190 G CA 0.374 45.656 45.100 0.304 0.000 0.966 190 G HN 0.507 nan 8.290 nan 0.000 0.560 191 D N -0.364 120.199 120.400 0.271 0.000 2.328 191 D HA 0.086 4.728 4.640 0.003 0.000 0.226 191 D C 1.528 177.966 176.300 0.230 0.000 1.066 191 D CA 0.871 55.011 54.000 0.233 0.000 0.861 191 D CB -0.502 40.378 40.800 0.133 0.000 0.912 191 D HN 0.613 nan 8.370 nan 0.000 0.521 192 W N 0.624 121.974 121.300 0.084 0.000 2.313 192 W HA -0.170 4.492 4.660 0.003 0.000 0.293 192 W C 1.077 177.574 176.519 -0.037 0.000 1.216 192 W CA 1.249 58.602 57.345 0.014 0.000 1.223 192 W CB -0.443 29.076 29.460 0.099 0.000 1.138 192 W HN 0.037 nan 8.180 nan 0.000 0.535 193 W N -0.107 121.278 121.300 0.141 0.000 2.350 193 W HA -0.196 4.465 4.660 0.002 0.000 0.289 193 W C 2.089 178.483 176.519 -0.210 0.000 1.215 193 W CA 1.349 58.639 57.345 -0.091 0.000 1.236 193 W CB -0.590 28.912 29.460 0.070 0.000 1.130 193 W HN -0.073 nan 8.180 nan 0.000 0.541 194 Q N -0.589 119.247 119.800 0.061 0.000 2.282 194 Q HA 0.042 4.383 4.340 0.003 0.000 0.206 194 Q C 0.487 176.420 176.000 -0.111 0.000 0.878 194 Q CA 0.252 56.044 55.803 -0.019 0.000 0.944 194 Q CB 0.085 28.834 28.738 0.019 0.000 1.100 194 Q HN 0.040 nan 8.270 nan 0.000 0.509 195 D N -0.358 119.914 120.400 -0.212 0.000 2.403 195 D HA 0.054 4.696 4.640 0.003 0.000 0.278 195 D C 0.306 176.416 176.300 -0.317 0.000 1.230 195 D CA 0.163 54.020 54.000 -0.239 0.000 1.062 195 D CB 0.778 41.435 40.800 -0.238 0.000 1.119 195 D HN -0.052 nan 8.370 nan 0.000 0.557 196 D N -2.103 118.127 120.400 -0.284 0.000 2.153 196 D HA 0.124 4.765 4.640 0.003 0.000 0.388 196 D C -0.741 175.446 176.300 -0.189 0.000 1.014 196 D CA 0.116 53.992 54.000 -0.205 0.000 0.906 196 D CB 0.453 41.168 40.800 -0.141 0.000 1.552 196 D HN 0.126 nan 8.370 nan 0.000 0.522 197 K N 0.422 120.717 120.400 -0.176 0.000 2.395 197 K HA 0.585 4.907 4.320 0.003 0.000 0.247 197 K C -2.707 173.876 176.600 -0.029 0.000 0.973 197 K CA -2.123 54.096 56.287 -0.112 0.000 0.828 197 K CB 2.089 34.547 32.500 -0.069 0.000 1.272 197 K HN -0.169 nan 8.250 nan 0.000 0.439 198 P HA -0.143 nan 4.420 nan 0.000 0.270 198 P C -0.011 177.511 177.300 0.370 0.000 1.221 198 P CA -0.117 63.072 63.100 0.147 0.000 0.788 198 P CB 0.437 32.126 31.700 -0.018 0.000 0.904 199 W N 2.239 123.659 121.300 0.201 0.000 2.408 199 W HA -0.016 4.646 4.660 0.003 0.000 0.311 199 W C -0.183 176.294 176.519 -0.070 0.000 1.190 199 W CA 0.963 58.247 57.345 -0.100 0.000 1.321 199 W CB -0.304 28.800 29.460 -0.593 0.000 1.143 199 W HN 0.134 nan 8.180 nan 0.000 0.501 200 L N 2.444 123.752 121.223 0.143 0.000 2.287 200 L HA 0.421 4.762 4.340 0.003 0.000 0.287 200 L C -0.437 176.471 176.870 0.063 0.000 1.022 200 L CA -0.565 54.303 54.840 0.046 0.000 0.814 200 L CB 1.358 43.492 42.059 0.124 0.000 1.217 200 L HN -0.162 nan 8.230 nan 0.000 0.420 201 R N 4.219 124.726 120.500 0.012 0.000 2.204 201 R HA 0.335 4.677 4.340 0.003 0.000 0.341 201 R C -0.743 175.580 176.300 0.037 0.000 1.035 201 R CA -0.181 55.936 56.100 0.029 0.000 0.887 201 R CB 0.737 31.034 30.300 -0.005 0.000 1.114 201 R HN 0.604 nan 8.270 nan 0.000 0.473 202 E N 2.188 122.425 120.200 0.062 0.000 2.207 202 E HA 0.384 4.736 4.350 0.003 0.000 0.250 202 E C -1.180 175.444 176.600 0.040 0.000 0.890 202 E CA -0.388 56.043 56.400 0.052 0.000 0.749 202 E CB 1.309 31.050 29.700 0.069 0.000 1.193 202 E HN 0.693 nan 8.360 nan 0.000 0.423 203 A N 5.581 128.424 122.820 0.038 0.000 3.365 203 A HA 0.319 4.640 4.320 0.003 0.000 0.258 203 A C -2.334 175.274 177.584 0.041 0.000 0.964 203 A CA -0.916 51.145 52.037 0.040 0.000 0.988 203 A CB 0.110 19.137 19.000 0.045 0.000 1.193 203 A HN 0.495 nan 8.150 nan 0.000 0.508 204 P HA 0.231 nan 4.420 nan 0.000 0.269 204 P C -0.742 176.594 177.300 0.061 0.000 1.209 204 P CA 0.023 63.151 63.100 0.046 0.000 0.776 204 P CB 0.688 32.415 31.700 0.046 0.000 0.876 205 R N 1.738 122.274 120.500 0.060 0.000 2.349 205 R HA 0.425 4.766 4.340 0.003 0.000 0.299 205 R C -0.228 176.122 176.300 0.083 0.000 1.027 205 R CA -1.066 55.085 56.100 0.085 0.000 0.958 205 R CB 0.820 31.162 30.300 0.070 0.000 1.047 205 R HN 0.445 nan 8.270 nan 0.000 0.468 206 L N 2.694 123.990 121.223 0.122 0.000 2.262 206 L HA 0.297 4.638 4.340 0.003 0.000 0.288 206 L C -0.537 176.365 176.870 0.052 0.000 1.035 206 L CA 0.432 55.286 54.840 0.022 0.000 0.820 206 L CB 0.609 42.580 42.059 -0.147 0.000 1.204 206 L HN 0.543 nan 8.230 nan 0.000 0.424 207 E N 3.118 123.340 120.200 0.036 0.000 2.335 207 E HA 0.298 4.649 4.350 0.003 0.000 0.280 207 E C -1.066 175.560 176.600 0.043 0.000 0.918 207 E CA -0.699 55.736 56.400 0.058 0.000 0.765 207 E CB 1.944 31.688 29.700 0.073 0.000 1.218 207 E HN 0.519 nan 8.360 nan 0.000 0.425 208 S N 1.627 117.359 115.700 0.053 0.000 2.579 208 S HA 0.072 4.544 4.470 0.003 0.000 0.275 208 S C 0.174 174.823 174.600 0.082 0.000 1.345 208 S CA -0.271 57.961 58.200 0.053 0.000 1.031 208 S CB 0.594 63.822 63.200 0.046 0.000 0.892 208 S HN 0.330 nan 8.310 nan 0.000 0.529 209 E N 1.238 121.475 120.200 0.062 0.000 2.371 209 E HA 0.105 4.456 4.350 0.003 0.000 0.257 209 E C 0.054 176.714 176.600 0.100 0.000 1.134 209 E CA -0.568 55.871 56.400 0.064 0.000 0.919 209 E CB 0.501 30.229 29.700 0.046 0.000 1.025 209 E HN 0.366 nan 8.360 nan 0.000 0.438 210 K N 2.025 122.460 120.400 0.059 0.000 2.530 210 K HA -0.108 4.213 4.320 0.003 0.000 0.280 210 K C -0.400 176.301 176.600 0.170 0.000 1.004 210 K CA 0.262 56.574 56.287 0.042 0.000 1.071 210 K CB 0.415 32.862 32.500 -0.089 0.000 0.876 210 K HN 0.337 nan 8.250 nan 0.000 0.487 211 Q N 4.358 124.380 119.800 0.371 0.000 2.307 211 Q HA 0.039 4.380 4.340 0.003 0.000 0.261 211 Q C 0.679 176.868 176.000 0.315 0.000 1.051 211 Q CA 0.308 56.272 55.803 0.268 0.000 0.911 211 Q CB 0.751 29.607 28.738 0.197 0.000 1.227 211 Q HN 0.503 nan 8.270 nan 0.000 0.418 212 R N 1.326 121.976 120.500 0.250 0.000 2.237 212 R HA -0.117 4.224 4.340 0.003 0.000 0.219 212 R C 0.469 176.977 176.300 0.346 0.000 1.080 212 R CA 1.227 57.484 56.100 0.262 0.000 0.995 212 R CB 0.287 30.706 30.300 0.198 0.000 0.875 212 R HN 0.553 nan 8.270 nan 0.000 0.462 213 D N -0.565 120.093 120.400 0.430 0.000 2.358 213 D HA -0.130 4.512 4.640 0.003 0.000 0.224 213 D C 1.141 177.851 176.300 0.684 0.000 1.123 213 D CA -0.272 54.034 54.000 0.511 0.000 0.833 213 D CB -0.645 40.477 40.800 0.536 0.000 0.946 213 D HN 0.323 nan 8.370 nan 0.000 0.505 214 W N 0.596 122.119 121.300 0.372 0.000 2.374 214 W HA -0.170 4.492 4.660 0.003 0.000 0.288 214 W C 0.400 176.979 176.519 0.100 0.000 1.218 214 W CA 0.516 58.041 57.345 0.301 0.000 1.245 214 W CB -0.234 29.300 29.460 0.123 0.000 1.126 214 W HN -0.050 nan 8.180 nan 0.000 0.545 215 F N -0.390 119.641 119.950 0.136 0.000 2.407 215 F HA -0.146 4.383 4.527 0.003 0.000 0.299 215 F C 2.203 177.944 175.800 -0.099 0.000 1.097 215 F CA 1.127 59.077 58.000 -0.084 0.000 1.422 215 F CB -1.000 38.017 39.000 0.028 0.000 1.067 215 F HN -0.159 nan 8.300 nan 0.000 0.539 216 F N -0.446 119.491 119.950 -0.021 0.000 2.074 216 F HA -0.112 4.416 4.527 0.002 0.000 0.293 216 F C 1.914 177.520 175.800 -0.323 0.000 1.116 216 F CA 1.305 59.178 58.000 -0.212 0.000 1.212 216 F CB -0.874 37.931 39.000 -0.325 0.000 0.998 216 F HN -0.108 nan 8.300 nan 0.000 0.471 217 W N 1.741 122.909 121.300 -0.221 0.000 2.358 217 W HA -0.151 4.510 4.660 0.003 0.000 0.303 217 W C 2.677 178.918 176.519 -0.463 0.000 1.208 217 W CA 1.705 58.850 57.345 -0.333 0.000 1.274 217 W CB -0.485 29.003 29.460 0.045 0.000 1.138 217 W HN 0.039 nan 8.180 nan 0.000 0.515 218 R N 1.577 121.675 120.500 -0.669 0.000 2.303 218 R HA -0.193 4.149 4.340 0.003 0.000 0.225 218 R C 1.117 177.213 176.300 -0.341 0.000 1.114 218 R CA 1.769 57.362 56.100 -0.846 0.000 1.007 218 R CB -0.717 28.665 30.300 -1.530 0.000 0.861 218 R HN 0.376 nan 8.270 nan 0.000 0.471 219 Q N 0.240 119.839 119.800 -0.335 0.000 2.247 219 Q HA 0.248 4.589 4.340 0.003 0.000 0.204 219 Q C -0.354 175.495 176.000 -0.252 0.000 0.872 219 Q CA -0.376 55.280 55.803 -0.245 0.000 0.951 219 Q CB 0.492 29.074 28.738 -0.260 0.000 1.099 219 Q HN 0.027 nan 8.270 nan 0.000 0.501 220 K N 1.355 121.596 120.400 -0.264 0.000 2.209 220 K HA 0.351 4.672 4.320 0.003 0.000 0.238 220 K C -0.110 176.234 176.600 -0.427 0.000 1.028 220 K CA -0.805 55.273 56.287 -0.348 0.000 0.935 220 K CB 0.587 32.878 32.500 -0.348 0.000 1.162 220 K HN 0.027 nan 8.250 nan 0.000 0.485 221 R N 0.639 120.713 120.500 -0.710 0.000 2.351 221 R HA 0.251 4.592 4.340 0.003 0.000 0.321 221 R C 0.431 175.992 176.300 -1.232 0.000 1.182 221 R CA -0.117 55.150 56.100 -1.388 0.000 1.011 221 R CB -0.138 29.086 30.300 -1.794 0.000 1.048 221 R HN 0.620 nan 8.270 nan 0.000 0.490 222 G N 1.081 108.889 108.800 -1.653 0.000 2.471 222 G HA2 0.543 4.504 3.960 0.003 0.000 0.332 222 G HA3 0.543 4.504 3.960 0.003 0.000 0.332 222 G C -0.891 173.483 174.900 -0.876 0.000 1.176 222 G CA -0.417 43.551 45.100 -1.885 0.000 0.949 222 G HN 0.268 nan 8.290 nan 0.000 0.488 223 V N -0.026 119.674 119.914 -0.357 0.000 2.735 223 V HA 0.484 4.606 4.120 0.003 0.000 0.310 223 V C -0.334 175.884 176.094 0.207 0.000 1.061 223 V CA -0.729 61.620 62.300 0.082 0.000 0.913 223 V CB 1.917 33.845 31.823 0.175 0.000 1.005 223 V HN 0.552 nan 8.190 nan 0.000 0.428 224 V N 4.438 124.559 119.914 0.346 0.000 2.394 224 V HA 0.498 4.620 4.120 0.003 0.000 0.282 224 V C -0.232 175.995 176.094 0.221 0.000 1.031 224 V CA -0.544 61.971 62.300 0.359 0.000 0.881 224 V CB 1.684 33.797 31.823 0.482 0.000 0.982 224 V HN 0.607 nan 8.190 nan 0.000 0.451 225 V N 4.076 124.092 119.914 0.170 0.000 2.384 225 V HA 0.743 4.865 4.120 0.003 0.000 0.287 225 V C 0.339 176.494 176.094 0.102 0.000 1.020 225 V CA -0.522 61.861 62.300 0.140 0.000 0.850 225 V CB 1.647 33.577 31.823 0.178 0.000 0.987 225 V HN 0.971 nan 8.190 nan 0.000 0.436 226 A N 3.948 126.818 122.820 0.083 0.000 2.256 226 A HA 0.837 5.159 4.320 0.003 0.000 0.317 226 A C 0.533 178.133 177.584 0.027 0.000 1.318 226 A CA 0.145 52.213 52.037 0.051 0.000 0.894 226 A CB 0.866 19.902 19.000 0.060 0.000 1.165 226 A HN 0.949 nan 8.150 nan 0.000 0.525 227 G N 0.880 109.686 108.800 0.011 0.000 2.773 227 G HA2 0.400 4.362 3.960 0.003 0.000 0.186 227 G HA3 0.400 4.362 3.960 0.003 0.000 0.186 227 G C 0.187 175.074 174.900 -0.021 0.000 1.411 227 G CA -0.735 44.364 45.100 -0.001 0.000 1.054 227 G HN 0.798 nan 8.290 nan 0.000 0.579 228 R N 0.406 120.890 120.500 -0.027 0.000 2.401 228 R HA 0.400 4.742 4.340 0.003 0.000 0.299 228 R C -0.133 176.143 176.300 -0.040 0.000 1.064 228 R CA 0.415 56.492 56.100 -0.038 0.000 1.000 228 R CB -0.082 30.199 30.300 -0.032 0.000 0.973 228 R HN 0.616 nan 8.270 nan 0.000 0.438 229 M N 0.663 120.232 119.600 -0.051 0.000 3.331 229 M HA 0.336 4.817 4.480 0.003 0.000 0.281 229 M C -0.687 175.577 176.300 -0.061 0.000 1.338 229 M CA -1.060 54.211 55.300 -0.048 0.000 0.827 229 M CB 1.470 34.041 32.600 -0.048 0.000 1.674 229 M HN 0.456 nan 8.290 nan 0.000 0.477 230 S N 0.616 116.288 115.700 -0.047 0.000 2.614 230 S HA 0.624 5.095 4.470 0.003 0.000 0.265 230 S C 1.084 175.643 174.600 -0.067 0.000 1.303 230 S CA -0.122 58.046 58.200 -0.053 0.000 1.000 230 S CB 1.296 64.485 63.200 -0.018 0.000 0.935 230 S HN 1.010 nan 8.310 nan 0.000 0.551 231 A N 0.997 123.764 122.820 -0.087 0.000 1.927 231 A HA -0.164 4.157 4.320 0.003 0.000 0.220 231 A C 2.107 179.668 177.584 -0.039 0.000 1.185 231 A CA 2.234 54.225 52.037 -0.077 0.000 0.639 231 A CB -1.355 17.593 19.000 -0.087 0.000 0.820 231 A HN 0.962 nan 8.150 nan 0.000 0.451 232 E N -0.126 120.058 120.200 -0.028 0.000 2.107 232 E HA -0.113 4.238 4.350 0.003 0.000 0.191 232 E C 1.903 178.496 176.600 -0.012 0.000 0.982 232 E CA 1.483 57.874 56.400 -0.014 0.000 0.809 232 E CB -0.228 29.467 29.700 -0.009 0.000 0.756 232 E HN 0.730 nan 8.360 nan 0.000 0.459 233 E N -0.752 119.436 120.200 -0.020 0.000 2.072 233 E HA -0.103 4.248 4.350 0.003 0.000 0.191 233 E C 2.038 178.628 176.600 -0.016 0.000 0.985 233 E CA 0.879 57.265 56.400 -0.024 0.000 0.801 233 E CB -0.315 29.364 29.700 -0.035 0.000 0.750 233 E HN 0.403 nan 8.360 nan 0.000 0.452 234 G N 1.807 110.598 108.800 -0.015 0.000 2.446 234 G HA2 -0.308 3.654 3.960 0.003 0.000 0.217 234 G HA3 -0.308 3.654 3.960 0.003 0.000 0.217 234 G C 1.419 176.331 174.900 0.021 0.000 1.168 234 G CA 0.869 45.969 45.100 -0.001 0.000 0.771 234 G HN 0.136 nan 8.290 nan 0.000 0.551 235 K N 0.356 120.766 120.400 0.017 0.000 2.097 235 K HA -0.019 4.302 4.320 0.003 0.000 0.205 235 K C 2.547 179.177 176.600 0.049 0.000 1.050 235 K CA 1.061 57.366 56.287 0.031 0.000 0.938 235 K CB -0.126 32.388 32.500 0.023 0.000 0.718 235 K HN 0.219 nan 8.250 nan 0.000 0.442 236 K N 0.683 121.106 120.400 0.038 0.000 2.057 236 K HA -0.101 4.220 4.320 0.003 0.000 0.207 236 K C 2.079 178.734 176.600 0.091 0.000 1.049 236 K CA 1.177 57.495 56.287 0.051 0.000 0.931 236 K CB -0.097 32.411 32.500 0.013 0.000 0.714 236 K HN -0.071 nan 8.250 nan 0.000 0.440 237 V N 1.349 121.303 119.914 0.065 0.000 2.407 237 V HA -0.261 3.861 4.120 0.003 0.000 0.248 237 V C 2.332 178.557 176.094 0.218 0.000 1.055 237 V CA 1.973 64.351 62.300 0.131 0.000 1.049 237 V CB -0.716 31.152 31.823 0.074 0.000 0.662 237 V HN 0.356 nan 8.190 nan 0.000 0.455 238 A N 0.100 123.003 122.820 0.138 0.000 1.865 238 A HA -0.197 4.124 4.320 0.003 0.000 0.217 238 A C 2.228 179.893 177.584 0.135 0.000 1.191 238 A CA 2.044 54.155 52.037 0.123 0.000 0.623 238 A CB -0.625 18.422 19.000 0.077 0.000 0.826 238 A HN 0.491 nan 8.150 nan 0.000 0.444 239 L N -2.682 118.621 121.223 0.133 0.000 2.012 239 L HA -0.235 4.107 4.340 0.003 0.000 0.210 239 L C 2.551 179.529 176.870 0.180 0.000 1.073 239 L CA 1.968 56.885 54.840 0.128 0.000 0.748 239 L CB -0.584 41.543 42.059 0.114 0.000 0.891 239 L HN 0.762 nan 8.230 nan 0.000 0.431 240 W N 0.628 121.942 121.300 0.023 0.000 2.358 240 W HA -0.233 4.429 4.660 0.003 0.000 0.303 240 W C 2.516 179.028 176.519 -0.012 0.000 1.208 240 W CA 1.872 59.228 57.345 0.019 0.000 1.274 240 W CB -0.119 29.371 29.460 0.051 0.000 1.138 240 W HN 0.115 nan 8.180 nan 0.000 0.515 241 A N -0.124 122.838 122.820 0.238 0.000 1.930 241 A HA -0.266 4.055 4.320 0.003 0.000 0.217 241 A C 2.052 179.600 177.584 -0.060 0.000 1.175 241 A CA 1.800 53.853 52.037 0.027 0.000 0.627 241 A CB -1.109 18.019 19.000 0.214 0.000 0.815 241 A HN 0.535 nan 8.150 nan 0.000 0.443 242 Q N -0.447 119.356 119.800 0.005 0.000 2.050 242 Q HA -0.168 4.173 4.340 0.003 0.000 0.202 242 Q C 2.003 177.963 176.000 -0.065 0.000 0.980 242 Q CA 2.209 58.004 55.803 -0.013 0.000 0.840 242 Q CB -0.379 28.367 28.738 0.013 0.000 0.898 242 Q HN 0.603 nan 8.270 nan 0.000 0.424 243 T N 1.806 116.308 114.554 -0.086 0.000 2.759 243 T HA -0.126 4.226 4.350 0.003 0.000 0.269 243 T C 1.847 176.406 174.700 -0.234 0.000 1.042 243 T CA 1.121 63.146 62.100 -0.125 0.000 1.140 243 T CB -0.157 68.649 68.868 -0.104 0.000 0.864 243 T HN 0.258 nan 8.240 nan 0.000 0.455 244 L N 0.289 121.261 121.223 -0.419 0.000 2.291 244 L HA 0.148 4.489 4.340 0.003 0.000 0.214 244 L C 2.010 178.673 176.870 -0.345 0.000 1.120 244 L CA 0.656 55.095 54.840 -0.668 0.000 0.799 244 L CB -0.638 40.556 42.059 -1.442 0.000 0.925 244 L HN 0.529 nan 8.230 nan 0.000 0.446 245 G N -1.302 107.421 108.800 -0.129 0.000 2.176 245 G HA2 -0.245 3.716 3.960 0.003 0.000 0.252 245 G HA3 -0.245 3.716 3.960 0.003 0.000 0.252 245 G C -0.427 174.666 174.900 0.322 0.000 1.024 245 G CA -0.318 44.828 45.100 0.077 0.000 0.755 245 G HN 0.162 nan 8.290 nan 0.000 0.507 246 W N 0.629 121.926 121.300 -0.004 0.000 2.520 246 W HA 0.567 5.228 4.660 0.002 0.000 0.323 246 W C -1.785 174.699 176.519 -0.058 0.000 1.062 246 W CA -3.318 54.057 57.345 0.049 0.000 1.215 246 W CB 0.671 30.198 29.460 0.112 0.000 1.340 246 W HN -0.009 nan 8.180 nan 0.000 0.516 247 P HA -0.021 nan 4.420 nan 0.000 0.262 247 P C -0.605 176.762 177.300 0.112 0.000 1.182 247 P CA -0.001 63.071 63.100 -0.046 0.000 0.761 247 P CB 0.851 32.430 31.700 -0.202 0.000 0.795 248 L N 5.199 126.488 121.223 0.110 0.000 2.287 248 L HA 0.416 4.757 4.340 0.003 0.000 0.287 248 L C -0.419 176.537 176.870 0.144 0.000 1.022 248 L CA -0.561 54.369 54.840 0.150 0.000 0.814 248 L CB 0.419 42.564 42.059 0.143 0.000 1.217 248 L HN 0.233 nan 8.230 nan 0.000 0.420 249 I N 5.537 126.182 120.570 0.126 0.000 2.306 249 I HA 0.432 4.604 4.170 0.003 0.000 0.288 249 I C 0.670 176.824 176.117 0.062 0.000 1.036 249 I CA -0.320 61.028 61.300 0.081 0.000 1.221 249 I CB 1.041 39.034 38.000 -0.013 0.000 1.385 249 I HN 0.768 nan 8.210 nan 0.000 0.472 250 G N 4.831 113.663 108.800 0.053 0.000 2.379 250 G HA2 0.258 4.219 3.960 0.003 0.000 0.327 250 G HA3 0.258 4.219 3.960 0.003 0.000 0.327 250 G C -1.027 173.877 174.900 0.006 0.000 1.145 250 G CA -0.378 44.745 45.100 0.037 0.000 0.905 250 G HN 0.551 nan 8.290 nan 0.000 0.466 251 D N 0.544 120.943 120.400 -0.002 0.000 2.432 251 D HA 0.134 4.775 4.640 0.003 0.000 0.258 251 D C 1.842 178.127 176.300 -0.025 0.000 1.146 251 D CA -0.522 53.467 54.000 -0.019 0.000 1.015 251 D CB 2.199 42.989 40.800 -0.017 0.000 1.107 251 D HN 0.137 nan 8.370 nan 0.000 0.529 252 V N 0.544 120.437 119.914 -0.035 0.000 2.759 252 V HA -0.136 3.985 4.120 0.003 0.000 0.256 252 V C 2.130 178.195 176.094 -0.048 0.000 1.080 252 V CA 1.047 63.324 62.300 -0.039 0.000 1.101 252 V CB -0.730 31.066 31.823 -0.045 0.000 0.698 252 V HN 0.465 nan 8.190 nan 0.000 0.477 253 L N 1.447 122.638 121.223 -0.053 0.000 2.558 253 L HA 0.063 4.405 4.340 0.003 0.000 0.225 253 L C 2.533 179.363 176.870 -0.067 0.000 1.128 253 L CA 0.978 55.775 54.840 -0.071 0.000 0.868 253 L CB -0.331 41.686 42.059 -0.069 0.000 1.006 253 L HN 0.551 nan 8.230 nan 0.000 0.454 254 S N -0.961 114.713 115.700 -0.043 0.000 2.478 254 S HA -0.104 4.367 4.470 0.003 0.000 0.222 254 S C 1.031 175.613 174.600 -0.030 0.000 1.008 254 S CA -0.002 58.180 58.200 -0.031 0.000 0.928 254 S CB 0.018 63.214 63.200 -0.007 0.000 0.781 254 S HN 0.481 nan 8.310 nan 0.000 0.518 255 Q N 0.758 120.542 119.800 -0.026 0.000 2.481 255 Q HA -0.153 4.188 4.340 0.003 0.000 0.272 255 Q C 0.796 176.799 176.000 0.005 0.000 1.157 255 Q CA 1.095 56.891 55.803 -0.011 0.000 0.935 255 Q CB -2.766 25.952 28.738 -0.034 0.000 1.338 255 Q HN 0.899 nan 8.270 nan 0.000 0.494 256 T N -4.823 109.738 114.554 0.013 0.000 3.100 256 T HA 0.346 4.697 4.350 0.003 0.000 0.253 256 T C 1.612 176.329 174.700 0.028 0.000 1.118 256 T CA 0.537 62.655 62.100 0.029 0.000 1.058 256 T CB 0.552 69.448 68.868 0.046 0.000 0.953 256 T HN 0.994 nan 8.240 nan 0.000 0.515 257 G N 1.637 110.448 108.800 0.017 0.000 2.205 257 G HA2 -0.352 3.609 3.960 0.003 0.000 0.261 257 G HA3 -0.352 3.609 3.960 0.003 0.000 0.261 257 G C 0.227 175.134 174.900 0.012 0.000 0.980 257 G CA 0.084 45.189 45.100 0.009 0.000 0.632 257 G HN 0.688 nan 8.290 nan 0.000 0.533 258 Q N -1.621 118.194 119.800 0.025 0.000 2.454 258 Q HA -0.187 4.155 4.340 0.003 0.000 0.341 258 Q C -1.084 174.944 176.000 0.047 0.000 1.437 258 Q CA 0.566 56.393 55.803 0.039 0.000 0.935 258 Q CB -0.953 27.802 28.738 0.028 0.000 1.164 258 Q HN 0.543 nan 8.270 nan 0.000 0.373 259 P HA -0.167 nan 4.420 nan 0.000 0.220 259 P C 0.378 177.692 177.300 0.024 0.000 1.144 259 P CA 1.309 64.425 63.100 0.026 0.000 0.800 259 P CB 0.261 31.975 31.700 0.024 0.000 0.772 260 L N 0.823 122.093 121.223 0.078 0.000 2.709 260 L HA 0.333 4.674 4.340 0.003 0.000 0.236 260 L C -2.150 174.916 176.870 0.327 0.000 1.266 260 L CA -2.043 52.872 54.840 0.125 0.000 0.987 260 L CB 0.903 43.054 42.059 0.153 0.000 1.306 260 L HN -0.106 nan 8.230 nan 0.000 0.467 261 P HA 0.022 nan 4.420 nan 0.000 0.273 261 P C 0.439 177.906 177.300 0.277 0.000 1.250 261 P CA -0.018 63.192 63.100 0.183 0.000 0.793 261 P CB 0.928 32.687 31.700 0.097 0.000 1.011 262 C N -1.077 118.297 119.300 0.124 0.000 4.356 262 C HA -0.120 4.341 4.460 0.003 0.000 0.296 262 C C 2.201 177.090 174.990 -0.169 0.000 1.424 262 C CA 0.270 59.322 59.018 0.057 0.000 2.000 262 C CB -3.249 24.572 27.740 0.135 0.000 1.262 262 C HN 0.752 nan 8.230 nan 0.000 0.789 263 A N 0.428 122.976 122.820 -0.454 0.000 1.940 263 A HA -0.290 4.032 4.320 0.003 0.000 0.221 263 A C 1.778 178.845 177.584 -0.862 0.000 1.190 263 A CA 2.672 53.943 52.037 -1.277 0.000 0.647 263 A CB -0.499 18.007 19.000 -0.824 0.000 0.821 263 A HN 0.719 nan 8.150 nan 0.000 0.457 264 D N -0.930 119.220 120.400 -0.416 0.000 2.265 264 D HA -0.075 4.566 4.640 0.003 0.000 0.208 264 D C 1.702 177.885 176.300 -0.195 0.000 0.977 264 D CA 1.053 54.901 54.000 -0.254 0.000 0.871 264 D CB -0.056 40.660 40.800 -0.140 0.000 0.925 264 D HN 0.537 nan 8.370 nan 0.000 0.485 265 L N -0.553 120.559 121.223 -0.186 0.000 2.187 265 L HA 0.104 4.445 4.340 0.003 0.000 0.197 265 L C 2.436 179.305 176.870 -0.002 0.000 1.090 265 L CA 0.350 55.158 54.840 -0.052 0.000 0.781 265 L CB -0.882 41.189 42.059 0.021 0.000 0.956 265 L HN 0.293 nan 8.230 nan 0.000 0.463 266 W N 0.496 121.770 121.300 -0.043 0.000 2.525 266 W HA -0.052 4.610 4.660 0.003 0.000 0.259 266 W C 1.382 177.855 176.519 -0.078 0.000 1.253 266 W CA 0.185 57.495 57.345 -0.059 0.000 1.262 266 W CB -0.635 28.781 29.460 -0.074 0.000 1.122 266 W HN 0.140 nan 8.180 nan 0.000 0.607 267 L N 1.820 122.908 121.223 -0.225 0.000 2.549 267 L HA 0.039 4.381 4.340 0.003 0.000 0.229 267 L C 2.730 179.595 176.870 -0.009 0.000 1.158 267 L CA 1.141 55.873 54.840 -0.180 0.000 0.842 267 L CB -0.920 40.900 42.059 -0.397 0.000 0.952 267 L HN 0.117 nan 8.230 nan 0.000 0.452 268 G N -0.934 107.876 108.800 0.016 0.000 2.464 268 G HA2 -0.166 3.796 3.960 0.003 0.000 0.217 268 G HA3 -0.166 3.796 3.960 0.003 0.000 0.217 268 G C 0.797 175.736 174.900 0.066 0.000 1.138 268 G CA -0.212 44.914 45.100 0.043 0.000 0.793 268 G HN 0.259 nan 8.290 nan 0.000 0.539 269 N N 1.086 119.842 118.700 0.093 0.000 2.468 269 N HA 0.198 4.939 4.740 0.003 0.000 0.265 269 N C 1.509 177.057 175.510 0.063 0.000 1.199 269 N CA 0.386 53.481 53.050 0.074 0.000 0.928 269 N CB 1.369 39.910 38.487 0.091 0.000 1.059 269 N HN 0.052 nan 8.380 nan 0.000 0.467 270 A N 4.924 127.763 122.820 0.033 0.000 2.070 270 A HA -0.136 4.185 4.320 0.003 0.000 0.220 270 A C 1.973 179.577 177.584 0.034 0.000 1.159 270 A CA 1.195 53.252 52.037 0.035 0.000 0.656 270 A CB -0.050 18.958 19.000 0.014 0.000 0.800 270 A HN 0.775 nan 8.150 nan 0.000 0.453 271 K N -0.213 120.197 120.400 0.016 0.000 2.057 271 K HA -0.004 4.317 4.320 0.003 0.000 0.206 271 K C 2.356 178.958 176.600 0.002 0.000 1.050 271 K CA 1.083 57.371 56.287 0.001 0.000 0.935 271 K CB -0.309 32.176 32.500 -0.025 0.000 0.715 271 K HN 0.409 nan 8.250 nan 0.000 0.439 272 A N 1.498 124.329 122.820 0.019 0.000 1.873 272 A HA -0.148 4.173 4.320 0.003 0.000 0.215 272 A C 2.276 179.903 177.584 0.070 0.000 1.186 272 A CA 2.159 54.216 52.037 0.034 0.000 0.616 272 A CB -1.180 17.930 19.000 0.183 0.000 0.823 272 A HN 0.383 nan 8.150 nan 0.000 0.442 273 T N -0.818 113.796 114.554 0.100 0.000 2.803 273 T HA -0.124 4.227 4.350 0.003 0.000 0.269 273 T C 2.017 176.814 174.700 0.160 0.000 1.052 273 T CA 1.721 63.911 62.100 0.150 0.000 1.136 273 T CB -0.382 68.585 68.868 0.165 0.000 0.864 273 T HN 0.341 nan 8.240 nan 0.000 0.467 274 S N 0.837 116.602 115.700 0.108 0.000 2.395 274 S HA 0.010 4.482 4.470 0.003 0.000 0.225 274 S C 2.079 176.752 174.600 0.123 0.000 1.027 274 S CA 0.625 58.887 58.200 0.104 0.000 0.965 274 S CB -0.164 63.076 63.200 0.066 0.000 0.812 274 S HN 0.592 nan 8.310 nan 0.000 0.482 275 E N 1.023 121.279 120.200 0.092 0.000 2.077 275 E HA -0.087 4.265 4.350 0.003 0.000 0.193 275 E C 1.815 178.573 176.600 0.264 0.000 0.989 275 E CA 0.882 57.354 56.400 0.119 0.000 0.800 275 E CB -0.116 29.551 29.700 -0.054 0.000 0.746 275 E HN 0.395 nan 8.360 nan 0.000 0.452 276 L N 0.211 121.564 121.223 0.217 0.000 2.141 276 L HA -0.182 4.159 4.340 0.003 0.000 0.209 276 L C 2.428 179.539 176.870 0.402 0.000 1.094 276 L CA 0.880 55.927 54.840 0.345 0.000 0.763 276 L CB -0.219 41.992 42.059 0.253 0.000 0.908 276 L HN 0.153 nan 8.230 nan 0.000 0.437 277 Q N -0.184 119.797 119.800 0.301 0.000 2.364 277 Q HA -0.204 4.137 4.340 0.003 0.000 0.209 277 Q C 1.920 178.007 176.000 0.146 0.000 0.977 277 Q CA 1.067 56.997 55.803 0.213 0.000 0.885 277 Q CB 0.057 28.888 28.738 0.155 0.000 0.941 277 Q HN 0.517 nan 8.270 nan 0.000 0.464 278 Q N -0.666 119.237 119.800 0.171 0.000 2.444 278 Q HA 0.157 4.499 4.340 0.003 0.000 0.206 278 Q C -0.157 175.742 176.000 -0.167 0.000 0.948 278 Q CA 0.019 55.844 55.803 0.037 0.000 0.946 278 Q CB 0.385 29.187 28.738 0.106 0.000 1.027 278 Q HN 0.219 nan 8.270 nan 0.000 0.513 279 A N 0.927 123.729 122.820 -0.031 0.000 2.492 279 A HA 0.001 4.322 4.320 0.003 0.000 0.254 279 A C 0.579 178.049 177.584 -0.191 0.000 1.091 279 A CA -0.051 51.887 52.037 -0.166 0.000 0.768 279 A CB 0.440 19.514 19.000 0.123 0.000 1.028 279 A HN 0.294 nan 8.150 nan 0.000 0.498 280 Q N 1.440 121.056 119.800 -0.308 0.000 2.339 280 Q HA 0.320 4.661 4.340 0.003 0.000 0.205 280 Q C 0.300 176.229 176.000 -0.117 0.000 0.925 280 Q CA 0.772 56.493 55.803 -0.137 0.000 0.898 280 Q CB 0.452 29.137 28.738 -0.088 0.000 1.013 280 Q HN 0.819 nan 8.270 nan 0.000 0.504 281 I N -0.308 120.086 120.570 -0.294 0.000 2.656 281 I HA 0.351 4.522 4.170 0.003 0.000 0.292 281 I C -1.670 174.164 176.117 -0.471 0.000 1.144 281 I CA -1.168 59.864 61.300 -0.447 0.000 1.038 281 I CB 2.020 39.669 38.000 -0.584 0.000 1.244 281 I HN -0.319 nan 8.210 nan 0.000 0.420 282 V N 7.414 127.022 119.914 -0.509 0.000 2.417 282 V HA 0.423 4.545 4.120 0.003 0.000 0.291 282 V C -0.389 175.360 176.094 -0.574 0.000 1.024 282 V CA -0.608 61.389 62.300 -0.506 0.000 0.861 282 V CB 1.651 33.085 31.823 -0.649 0.000 0.985 282 V HN 0.477 nan 8.190 nan 0.000 0.436 283 V N 5.320 125.095 119.914 -0.231 0.000 2.313 283 V HA 0.363 4.484 4.120 0.003 0.000 0.278 283 V C 0.036 176.111 176.094 -0.031 0.000 1.017 283 V CA -0.379 61.879 62.300 -0.070 0.000 0.823 283 V CB 1.310 33.301 31.823 0.280 0.000 1.010 283 V HN 0.941 nan 8.190 nan 0.000 0.443 284 Q N 5.183 124.916 119.800 -0.113 0.000 2.303 284 Q HA 0.462 4.804 4.340 0.003 0.000 0.257 284 Q C -1.597 174.362 176.000 -0.067 0.000 0.941 284 Q CA -0.746 55.044 55.803 -0.021 0.000 0.931 284 Q CB 1.235 30.026 28.738 0.089 0.000 1.215 284 Q HN 0.484 nan 8.270 nan 0.000 0.437 285 L N 3.933 125.115 121.223 -0.069 0.000 2.287 285 L HA 0.677 5.018 4.340 0.003 0.000 0.287 285 L C 0.674 177.495 176.870 -0.081 0.000 1.022 285 L CA 0.484 55.237 54.840 -0.146 0.000 0.814 285 L CB 0.265 42.220 42.059 -0.173 0.000 1.217 285 L HN 0.928 nan 8.230 nan 0.000 0.420 286 G N 2.941 111.688 108.800 -0.088 0.000 2.756 286 G HA2 0.068 4.030 3.960 0.003 0.000 0.678 286 G HA3 0.068 4.030 3.960 0.003 0.000 0.678 286 G C -0.338 174.550 174.900 -0.021 0.000 1.349 286 G CA -0.143 44.927 45.100 -0.049 0.000 0.847 286 G HN 1.085 nan 8.290 nan 0.000 0.548 287 S N -2.494 113.198 115.700 -0.013 0.000 2.929 287 S HA 0.820 5.292 4.470 0.003 0.000 0.311 287 S C 0.448 175.045 174.600 -0.004 0.000 1.213 287 S CA 0.706 58.906 58.200 0.000 0.000 0.908 287 S CB 0.952 64.152 63.200 -0.001 0.000 1.287 287 S HN 2.555 nan 8.310 nan 0.000 0.594 288 S N 0.663 116.361 115.700 -0.003 0.000 3.608 288 S HA -0.094 4.378 4.470 0.003 0.000 0.382 288 S C -0.208 174.386 174.600 -0.010 0.000 0.945 288 S CA 0.063 58.257 58.200 -0.009 0.000 1.256 288 S CB -1.859 61.331 63.200 -0.016 0.000 0.913 288 S HN 0.714 nan 8.310 nan 0.000 0.518 289 L N 1.328 122.552 121.223 0.002 0.000 2.485 289 L HA 0.202 4.544 4.340 0.003 0.000 0.275 289 L C 1.832 178.697 176.870 -0.009 0.000 1.207 289 L CA 0.961 55.804 54.840 0.005 0.000 0.855 289 L CB -0.032 42.044 42.059 0.028 0.000 1.114 289 L HN 0.494 nan 8.230 nan 0.000 0.485 290 T N 0.875 115.418 114.554 -0.018 0.000 2.983 290 T HA 0.100 4.452 4.350 0.003 0.000 0.250 290 T C 0.842 175.526 174.700 -0.027 0.000 1.037 290 T CA 0.591 62.675 62.100 -0.027 0.000 1.142 290 T CB -0.025 68.821 68.868 -0.036 0.000 0.876 290 T HN 0.722 nan 8.240 nan 0.000 0.455 291 G N 1.086 109.867 108.800 -0.032 0.000 2.403 291 G HA2 0.299 4.260 3.960 0.003 0.000 0.259 291 G HA3 0.299 4.260 3.960 0.003 0.000 0.259 291 G C 0.683 175.567 174.900 -0.026 0.000 1.244 291 G CA -0.447 44.629 45.100 -0.040 0.000 0.849 291 G HN 0.224 nan 8.290 nan 0.000 0.532 292 K N 1.088 121.473 120.400 -0.024 0.000 2.034 292 K HA -0.186 4.136 4.320 0.003 0.000 0.214 292 K C 2.548 179.144 176.600 -0.007 0.000 1.051 292 K CA 1.297 57.576 56.287 -0.013 0.000 0.931 292 K CB 0.002 32.494 32.500 -0.013 0.000 0.715 292 K HN 0.354 nan 8.250 nan 0.000 0.446 293 R N 0.573 121.055 120.500 -0.031 0.000 2.081 293 R HA -0.123 4.218 4.340 0.003 0.000 0.235 293 R C 2.310 178.621 176.300 0.018 0.000 1.131 293 R CA 0.889 56.974 56.100 -0.025 0.000 0.960 293 R CB -1.148 29.097 30.300 -0.091 0.000 0.856 293 R HN 0.285 nan 8.270 nan 0.000 0.436 294 L N 1.019 122.232 121.223 -0.018 0.000 2.046 294 L HA -0.062 4.280 4.340 0.003 0.000 0.208 294 L C 2.078 179.035 176.870 0.144 0.000 1.077 294 L CA 1.523 56.401 54.840 0.063 0.000 0.747 294 L CB -0.577 41.479 42.059 -0.005 0.000 0.896 294 L HN 0.065 nan 8.230 nan 0.000 0.432 295 L N -0.960 120.303 121.223 0.067 0.000 2.083 295 L HA -0.231 4.111 4.340 0.003 0.000 0.209 295 L C 2.641 179.535 176.870 0.040 0.000 1.083 295 L CA 1.396 56.263 54.840 0.045 0.000 0.752 295 L CB -0.607 41.457 42.059 0.009 0.000 0.899 295 L HN 0.399 nan 8.230 nan 0.000 0.433 296 Q N -1.220 118.614 119.800 0.056 0.000 2.046 296 Q HA -0.251 4.091 4.340 0.003 0.000 0.200 296 Q C 2.020 178.069 176.000 0.081 0.000 0.975 296 Q CA 1.979 57.812 55.803 0.051 0.000 0.836 296 Q CB -0.330 28.441 28.738 0.055 0.000 0.896 296 Q HN 0.545 nan 8.270 nan 0.000 0.428 297 W N 1.906 123.202 121.300 -0.008 0.000 2.355 297 W HA -0.215 4.447 4.660 0.003 0.000 0.309 297 W C 2.306 178.857 176.519 0.054 0.000 1.206 297 W CA 1.675 59.031 57.345 0.017 0.000 1.284 297 W CB -0.279 29.180 29.460 -0.003 0.000 1.145 297 W HN 0.107 nan 8.180 nan 0.000 0.502 298 Q N 0.575 120.360 119.800 -0.024 0.000 2.077 298 Q HA -0.248 4.093 4.340 0.003 0.000 0.206 298 Q C 2.184 178.063 176.000 -0.202 0.000 0.989 298 Q CA 2.457 58.139 55.803 -0.201 0.000 0.853 298 Q CB -0.846 27.921 28.738 0.048 0.000 0.907 298 Q HN 0.350 nan 8.270 nan 0.000 0.418 299 A N 0.227 122.969 122.820 -0.130 0.000 2.125 299 A HA -0.135 4.187 4.320 0.003 0.000 0.219 299 A C 2.013 179.495 177.584 -0.170 0.000 1.156 299 A CA 1.982 53.929 52.037 -0.151 0.000 0.671 299 A CB -0.317 18.608 19.000 -0.125 0.000 0.794 299 A HN 0.580 nan 8.150 nan 0.000 0.459 300 S N -1.773 113.815 115.700 -0.187 0.000 2.549 300 S HA 0.066 4.537 4.470 0.003 0.000 0.225 300 S C 0.869 175.368 174.600 -0.169 0.000 1.039 300 S CA 0.233 58.345 58.200 -0.146 0.000 0.942 300 S CB -1.468 61.676 63.200 -0.092 0.000 0.881 300 S HN 0.951 nan 8.310 nan 0.000 0.503 301 C N 2.234 121.313 119.300 -0.367 0.000 2.703 301 C HA 0.577 5.038 4.460 0.003 0.000 0.411 301 C C 0.399 175.345 174.990 -0.072 0.000 1.290 301 C CA -0.455 58.331 59.018 -0.385 0.000 2.054 301 C CB -0.193 26.973 27.740 -0.957 0.000 2.732 301 C HN 0.476 nan 8.230 nan 0.000 0.650 302 E N 2.663 122.848 120.200 -0.025 0.000 3.898 302 E HA 0.291 4.643 4.350 0.003 0.000 0.219 302 E C -2.096 174.526 176.600 0.036 0.000 1.207 302 E CA -0.775 55.654 56.400 0.050 0.000 1.240 302 E CB 0.568 30.295 29.700 0.045 0.000 1.239 302 E HN 0.744 nan 8.360 nan 0.000 0.422 303 P HA 0.107 nan 4.420 nan 0.000 0.272 303 P C 0.779 178.091 177.300 0.021 0.000 1.230 303 P CA -0.131 62.957 63.100 -0.020 0.000 0.788 303 P CB 1.705 33.344 31.700 -0.101 0.000 0.949 304 E N 0.071 120.295 120.200 0.039 0.000 2.070 304 E HA -0.158 4.194 4.350 0.003 0.000 0.197 304 E C 0.202 176.832 176.600 0.050 0.000 1.004 304 E CA 1.357 57.819 56.400 0.104 0.000 0.805 304 E CB 0.224 30.082 29.700 0.264 0.000 0.744 304 E HN 0.569 nan 8.360 nan 0.000 0.451 305 E N -1.201 118.941 120.200 -0.096 0.000 2.317 305 E HA 0.289 4.641 4.350 0.003 0.000 0.270 305 E C -1.588 174.963 176.600 -0.082 0.000 0.885 305 E CA -0.630 55.726 56.400 -0.073 0.000 0.760 305 E CB 1.907 31.507 29.700 -0.167 0.000 1.227 305 E HN -0.018 nan 8.360 nan 0.000 0.434 306 Y N 1.703 122.006 120.300 0.005 0.000 2.331 306 Y HA 0.362 4.914 4.550 0.003 0.000 0.334 306 Y C -1.660 174.384 175.900 0.239 0.000 0.960 306 Y CA -0.840 57.233 58.100 -0.044 0.000 1.130 306 Y CB 0.887 39.208 38.460 -0.232 0.000 1.164 306 Y HN 0.454 nan 8.280 nan 0.000 0.458 307 W N 7.386 128.548 121.300 -0.230 0.000 2.587 307 W HA 0.614 5.276 4.660 0.003 0.000 0.324 307 W C -1.167 175.288 176.519 -0.106 0.000 1.040 307 W CA -1.738 55.538 57.345 -0.113 0.000 1.222 307 W CB 1.219 30.583 29.460 -0.160 0.000 1.381 307 W HN 0.348 nan 8.180 nan 0.000 0.483 308 I N 3.960 124.626 120.570 0.160 0.000 2.354 308 I HA 0.277 4.449 4.170 0.003 0.000 0.286 308 I C -0.409 175.617 176.117 -0.151 0.000 1.007 308 I CA -1.018 60.298 61.300 0.026 0.000 1.167 308 I CB 1.089 39.138 38.000 0.082 0.000 1.320 308 I HN -0.127 nan 8.210 nan 0.000 0.458 309 V N 5.388 125.116 119.914 -0.310 0.000 2.394 309 V HA 0.510 4.632 4.120 0.003 0.000 0.282 309 V C -0.371 175.540 176.094 -0.305 0.000 1.031 309 V CA -0.122 61.876 62.300 -0.503 0.000 0.881 309 V CB 1.508 32.683 31.823 -1.080 0.000 0.982 309 V HN 0.674 nan 8.190 nan 0.000 0.451 310 D N 2.357 122.632 120.400 -0.208 0.000 2.685 310 D HA 0.182 4.823 4.640 0.003 0.000 0.236 310 D C -0.210 176.063 176.300 -0.045 0.000 1.233 310 D CA -0.443 53.492 54.000 -0.108 0.000 0.760 310 D CB 2.510 43.271 40.800 -0.066 0.000 1.410 310 D HN 0.448 nan 8.370 nan 0.000 0.439 311 D N 1.021 121.421 120.400 -0.001 0.000 2.349 311 D HA 0.099 4.741 4.640 0.003 0.000 0.224 311 D C 0.651 177.066 176.300 0.193 0.000 1.029 311 D CA 0.103 54.151 54.000 0.080 0.000 0.879 311 D CB -0.068 40.750 40.800 0.030 0.000 0.906 311 D HN 0.501 nan 8.370 nan 0.000 0.528 312 I N -1.803 118.829 120.570 0.103 0.000 2.676 312 I HA 0.421 4.593 4.170 0.003 0.000 0.309 312 I C -0.214 175.928 176.117 0.042 0.000 0.990 312 I CA -0.802 60.566 61.300 0.113 0.000 1.168 312 I CB 1.739 39.773 38.000 0.057 0.000 1.343 312 I HN -0.297 nan 8.210 nan 0.000 0.482 313 E N 2.798 123.002 120.200 0.006 0.000 2.280 313 E HA 0.661 5.013 4.350 0.003 0.000 0.261 313 E C 0.030 176.610 176.600 -0.033 0.000 1.088 313 E CA -0.085 56.280 56.400 -0.059 0.000 0.915 313 E CB 1.196 30.831 29.700 -0.109 0.000 1.141 313 E HN 1.108 nan 8.360 nan 0.000 0.433 314 G N 0.588 109.364 108.800 -0.040 0.000 2.757 314 G HA2 -0.233 3.729 3.960 0.003 0.000 0.638 314 G HA3 -0.233 3.729 3.960 0.003 0.000 0.638 314 G C -0.842 174.049 174.900 -0.015 0.000 1.344 314 G CA -0.883 44.202 45.100 -0.025 0.000 0.855 314 G HN 0.431 nan 8.290 nan 0.000 0.537 315 R N -0.690 119.808 120.500 -0.003 0.000 2.438 315 R HA 0.476 4.818 4.340 0.003 0.000 0.287 315 R C 0.820 177.126 176.300 0.009 0.000 1.077 315 R CA -0.090 56.017 56.100 0.011 0.000 1.034 315 R CB 0.491 30.811 30.300 0.033 0.000 0.993 315 R HN 0.418 nan 8.270 nan 0.000 0.459 316 L N 1.104 122.330 121.223 0.005 0.000 3.135 316 L HA 0.174 4.515 4.340 0.003 0.000 0.279 316 L C -0.218 176.638 176.870 -0.022 0.000 1.200 316 L CA -0.010 54.829 54.840 -0.003 0.000 1.016 316 L CB 0.652 42.711 42.059 0.001 0.000 1.391 316 L HN 0.528 nan 8.230 nan 0.000 0.588 317 D N 1.403 121.776 120.400 -0.046 0.000 2.472 317 D HA 0.215 4.857 4.640 0.003 0.000 0.234 317 D C -1.550 174.609 176.300 -0.235 0.000 1.088 317 D CA -1.973 51.943 54.000 -0.139 0.000 0.882 317 D CB 1.660 42.363 40.800 -0.162 0.000 1.037 317 D HN -0.086 nan 8.370 nan 0.000 0.520 318 P HA -0.009 nan 4.420 nan 0.000 0.230 318 P C 0.680 177.535 177.300 -0.741 0.000 1.158 318 P CA 0.317 63.217 63.100 -0.334 0.000 0.769 318 P CB 0.376 31.977 31.700 -0.166 0.000 0.807 319 A N -0.474 121.949 122.820 -0.661 0.000 2.308 319 A HA 0.059 4.381 4.320 0.003 0.000 0.217 319 A C 0.373 177.457 177.584 -0.833 0.000 1.216 319 A CA -0.218 51.373 52.037 -0.742 0.000 0.864 319 A CB -1.106 17.564 19.000 -0.550 0.000 0.902 319 A HN 0.244 nan 8.150 nan 0.000 0.499 320 H N -0.579 118.351 119.070 -0.233 0.000 2.713 320 H HA -0.191 4.366 4.556 0.003 0.000 0.311 320 H C -0.445 174.766 175.328 -0.194 0.000 1.175 320 H CA 1.101 57.046 56.048 -0.172 0.000 1.143 320 H CB -2.754 26.932 29.762 -0.127 0.000 1.434 320 H HN 0.791 nan 8.280 nan 0.000 0.418 321 H N 0.472 119.446 119.070 -0.160 0.000 2.948 321 H HA 0.120 4.678 4.556 0.003 0.000 0.351 321 H C 1.340 176.666 175.328 -0.005 0.000 1.079 321 H CA 0.252 56.239 56.048 -0.101 0.000 1.407 321 H CB 0.624 30.277 29.762 -0.181 0.000 1.373 321 H HN 0.301 nan 8.280 nan 0.000 0.605 322 R N 1.779 122.378 120.500 0.164 0.000 2.489 322 R HA 0.298 4.639 4.340 0.003 0.000 0.287 322 R C 0.226 176.628 176.300 0.170 0.000 1.053 322 R CA 0.832 57.011 56.100 0.132 0.000 1.036 322 R CB -0.136 30.229 30.300 0.109 0.000 0.966 322 R HN 0.926 nan 8.270 nan 0.000 0.432 323 G N 3.220 112.103 108.800 0.138 0.000 2.564 323 G HA2 0.106 4.067 3.960 0.003 0.000 0.139 323 G HA3 0.106 4.067 3.960 0.003 0.000 0.139 323 G C -1.441 173.490 174.900 0.052 0.000 1.147 323 G CA -0.840 44.358 45.100 0.164 0.000 1.031 323 G HN 0.541 nan 8.290 nan 0.000 0.482 324 R N -0.476 120.032 120.500 0.013 0.000 2.686 324 R HA 0.710 5.051 4.340 0.003 0.000 0.283 324 R C -1.157 175.089 176.300 -0.090 0.000 0.978 324 R CA -0.973 55.020 56.100 -0.178 0.000 0.897 324 R CB 2.460 32.387 30.300 -0.622 0.000 1.192 324 R HN 0.404 nan 8.270 nan 0.000 0.457 325 R N 3.047 123.487 120.500 -0.100 0.000 2.320 325 R HA 0.370 4.712 4.340 0.003 0.000 0.319 325 R C -1.468 174.763 176.300 -0.116 0.000 0.969 325 R CA -0.313 55.743 56.100 -0.074 0.000 0.857 325 R CB 0.435 30.712 30.300 -0.038 0.000 1.160 325 R HN 0.534 nan 8.270 nan 0.000 0.491 326 L N 5.836 126.965 121.223 -0.157 0.000 2.280 326 L HA 0.499 4.840 4.340 0.003 0.000 0.287 326 L C -0.426 176.364 176.870 -0.133 0.000 1.023 326 L CA -1.134 53.611 54.840 -0.159 0.000 0.819 326 L CB 1.419 43.339 42.059 -0.232 0.000 1.212 326 L HN 0.459 nan 8.230 nan 0.000 0.420 327 I N 3.767 124.300 120.570 -0.061 0.000 2.337 327 I HA 0.564 4.736 4.170 0.003 0.000 0.291 327 I C 0.414 176.553 176.117 0.036 0.000 1.046 327 I CA 0.432 61.715 61.300 -0.028 0.000 1.324 327 I CB 0.905 38.876 38.000 -0.048 0.000 1.409 327 I HN 0.698 nan 8.210 nan 0.000 0.494 328 A N 5.551 128.393 122.820 0.036 0.000 2.590 328 A HA 0.369 4.690 4.320 0.003 0.000 0.294 328 A C -0.711 176.905 177.584 0.054 0.000 1.046 328 A CA -0.894 51.197 52.037 0.090 0.000 0.684 328 A CB 0.945 20.065 19.000 0.201 0.000 1.279 328 A HN 0.568 nan 8.150 nan 0.000 0.415 329 N N 1.551 120.294 118.700 0.072 0.000 2.452 329 N HA 0.073 4.814 4.740 0.003 0.000 0.266 329 N C 0.950 176.494 175.510 0.058 0.000 1.209 329 N CA 0.001 53.075 53.050 0.040 0.000 0.929 329 N CB 0.412 38.919 38.487 0.033 0.000 1.063 329 N HN 0.569 nan 8.380 nan 0.000 0.472 330 I N 3.710 124.281 120.570 0.002 0.000 2.151 330 I HA -0.343 3.829 4.170 0.003 0.000 0.243 330 I C 2.302 178.429 176.117 0.018 0.000 1.080 330 I CA 1.594 62.882 61.300 -0.021 0.000 1.339 330 I CB -0.237 37.711 38.000 -0.086 0.000 1.039 330 I HN 0.684 nan 8.210 nan 0.000 0.409 331 A N 0.525 123.345 122.820 -0.000 0.000 1.877 331 A HA -0.250 4.072 4.320 0.003 0.000 0.216 331 A C 1.964 179.554 177.584 0.009 0.000 1.186 331 A CA 2.165 54.197 52.037 -0.009 0.000 0.620 331 A CB -0.690 18.304 19.000 -0.009 0.000 0.822 331 A HN 0.384 nan 8.150 nan 0.000 0.443 332 D N -1.413 119.008 120.400 0.034 0.000 2.123 332 D HA -0.206 4.436 4.640 0.003 0.000 0.196 332 D C 1.579 177.898 176.300 0.032 0.000 0.992 332 D CA 1.339 55.355 54.000 0.027 0.000 0.833 332 D CB -0.536 40.289 40.800 0.041 0.000 0.954 332 D HN 0.732 nan 8.370 nan 0.000 0.455 333 W N 1.602 122.855 121.300 -0.078 0.000 2.333 333 W HA -0.147 4.515 4.660 0.003 0.000 0.316 333 W C 2.227 178.688 176.519 -0.096 0.000 1.215 333 W CA 1.281 58.596 57.345 -0.050 0.000 1.278 333 W CB -0.461 28.922 29.460 -0.127 0.000 1.154 333 W HN -0.082 nan 8.180 nan 0.000 0.486 334 L N 0.103 121.320 121.223 -0.011 0.000 2.127 334 L HA -0.228 4.114 4.340 0.003 0.000 0.211 334 L C 2.351 179.098 176.870 -0.205 0.000 1.089 334 L CA 1.559 56.208 54.840 -0.318 0.000 0.757 334 L CB -0.863 40.947 42.059 -0.414 0.000 0.899 334 L HN 0.087 nan 8.230 nan 0.000 0.434 335 E N -0.127 119.987 120.200 -0.143 0.000 2.072 335 E HA -0.218 4.133 4.350 0.003 0.000 0.191 335 E C 2.112 178.599 176.600 -0.188 0.000 0.985 335 E CA 0.902 57.240 56.400 -0.103 0.000 0.801 335 E CB 0.000 29.658 29.700 -0.071 0.000 0.750 335 E HN 0.233 nan 8.360 nan 0.000 0.452 336 L N 0.113 121.123 121.223 -0.355 0.000 2.291 336 L HA -0.086 4.256 4.340 0.003 0.000 0.214 336 L C 0.346 176.597 176.870 -1.031 0.000 1.120 336 L CA 1.635 56.095 54.840 -0.633 0.000 0.799 336 L CB -0.185 41.428 42.059 -0.743 0.000 0.925 336 L HN 0.107 nan 8.230 nan 0.000 0.446 337 H N -1.172 117.477 119.070 -0.703 0.000 2.336 337 H HA 0.301 4.859 4.556 0.003 0.000 0.230 337 H C -2.329 172.929 175.328 -0.117 0.000 1.426 337 H CA -2.054 53.407 56.048 -0.978 0.000 1.359 337 H CB -0.034 28.418 29.762 -2.183 0.000 1.555 337 H HN 0.059 nan 8.280 nan 0.000 0.512 338 P HA 0.217 nan 4.420 nan 0.000 0.274 338 P C -0.147 177.486 177.300 0.554 0.000 1.237 338 P CA -0.408 62.957 63.100 0.441 0.000 0.793 338 P CB 1.353 33.217 31.700 0.273 0.000 0.977 339 A N 1.888 124.899 122.820 0.319 0.000 2.304 339 A HA 0.396 4.717 4.320 0.003 0.000 0.301 339 A C 0.148 177.733 177.584 0.001 0.000 1.132 339 A CA -0.369 51.646 52.037 -0.036 0.000 0.819 339 A CB 0.194 18.945 19.000 -0.416 0.000 1.094 339 A HN 0.471 nan 8.150 nan 0.000 0.492 340 E N 1.030 121.184 120.200 -0.076 0.000 2.171 340 E HA 0.230 4.581 4.350 0.003 0.000 0.271 340 E C -0.677 175.855 176.600 -0.114 0.000 0.916 340 E CA -1.007 55.358 56.400 -0.059 0.000 0.774 340 E CB 1.750 31.426 29.700 -0.041 0.000 1.128 340 E HN 0.559 nan 8.360 nan 0.000 0.403 341 K N 3.235 123.589 120.400 -0.076 0.000 2.477 341 K HA -0.094 4.228 4.320 0.003 0.000 0.275 341 K C -0.520 176.038 176.600 -0.071 0.000 1.054 341 K CA 0.892 57.136 56.287 -0.072 0.000 1.135 341 K CB 0.225 32.700 32.500 -0.042 0.000 0.854 341 K HN 0.379 nan 8.250 nan 0.000 0.484 342 R N 3.683 124.140 120.500 -0.071 0.000 2.626 342 R HA 0.167 4.508 4.340 0.003 0.000 0.274 342 R C -0.721 175.578 176.300 -0.002 0.000 1.031 342 R CA -0.989 55.090 56.100 -0.036 0.000 0.898 342 R CB 1.489 31.767 30.300 -0.036 0.000 1.222 342 R HN 0.641 nan 8.270 nan 0.000 0.455 343 Q N 2.674 122.484 119.800 0.018 0.000 2.349 343 Q HA 0.130 4.471 4.340 0.003 0.000 0.287 343 Q C -2.034 174.011 176.000 0.075 0.000 1.044 343 Q CA -1.228 54.593 55.803 0.029 0.000 0.918 343 Q CB 0.174 28.927 28.738 0.025 0.000 1.242 343 Q HN 0.276 nan 8.270 nan 0.000 0.405 344 P HA -0.091 nan 4.420 nan 0.000 0.265 344 P C 0.472 177.824 177.300 0.085 0.000 1.193 344 P CA 0.284 63.409 63.100 0.042 0.000 0.765 344 P CB 0.153 31.818 31.700 -0.057 0.000 0.823 345 W N 1.937 123.248 121.300 0.018 0.000 3.197 345 W HA 0.229 4.890 4.660 0.002 0.000 0.274 345 W C -0.962 175.534 176.519 -0.039 0.000 1.297 345 W CA -0.262 57.074 57.345 -0.015 0.000 1.662 345 W CB -0.751 28.694 29.460 -0.025 0.000 1.106 345 W HN 0.033 nan 8.180 nan 0.000 0.663 346 C N 2.134 121.081 119.300 -0.588 0.000 2.341 346 C HA 0.433 4.895 4.460 0.003 0.000 0.338 346 C C 1.597 176.392 174.990 -0.327 0.000 1.257 346 C CA -0.211 58.424 59.018 -0.639 0.000 1.883 346 C CB 1.623 28.827 27.740 -0.893 0.000 2.334 346 C HN 0.165 nan 8.230 nan 0.000 0.524 347 V N 2.545 122.315 119.914 -0.241 0.000 2.996 347 V HA 0.043 4.164 4.120 0.003 0.000 0.235 347 V C 1.948 177.931 176.094 -0.184 0.000 1.205 347 V CA 0.873 63.074 62.300 -0.164 0.000 1.225 347 V CB -0.280 31.489 31.823 -0.091 0.000 0.995 347 V HN 0.858 nan 8.190 nan 0.000 0.484 348 E N 0.180 120.266 120.200 -0.191 0.000 2.112 348 E HA -0.059 4.292 4.350 0.003 0.000 0.190 348 E C 2.156 178.585 176.600 -0.285 0.000 0.979 348 E CA 1.052 57.337 56.400 -0.192 0.000 0.814 348 E CB 0.020 29.636 29.700 -0.141 0.000 0.762 348 E HN 0.496 nan 8.360 nan 0.000 0.460 349 I N 1.417 121.755 120.570 -0.387 0.000 2.118 349 I HA -0.256 3.916 4.170 0.003 0.000 0.241 349 I C -0.838 174.898 176.117 -0.635 0.000 1.070 349 I CA 1.348 62.279 61.300 -0.615 0.000 1.327 349 I CB -1.081 36.480 38.000 -0.732 0.000 1.034 349 I HN 0.091 nan 8.210 nan 0.000 0.405 350 P HA -0.180 nan 4.420 nan 0.000 0.218 350 P C 1.481 178.606 177.300 -0.292 0.000 1.148 350 P CA 1.417 64.303 63.100 -0.357 0.000 0.822 350 P CB -0.077 31.471 31.700 -0.253 0.000 0.784 351 R N -0.023 120.323 120.500 -0.257 0.000 2.062 351 R HA -0.046 4.296 4.340 0.003 0.000 0.231 351 R C 2.269 178.450 176.300 -0.200 0.000 1.136 351 R CA 1.252 57.238 56.100 -0.190 0.000 0.948 351 R CB -1.104 29.108 30.300 -0.146 0.000 0.845 351 R HN 0.076 nan 8.270 nan 0.000 0.430 352 L N 0.486 121.557 121.223 -0.253 0.000 2.129 352 L HA -0.212 4.129 4.340 0.003 0.000 0.212 352 L C 2.656 179.384 176.870 -0.236 0.000 1.087 352 L CA 1.382 56.091 54.840 -0.218 0.000 0.757 352 L CB -0.652 41.261 42.059 -0.244 0.000 0.896 352 L HN 0.388 nan 8.230 nan 0.000 0.434 353 A N -0.111 122.443 122.820 -0.443 0.000 1.845 353 A HA -0.266 4.055 4.320 0.003 0.000 0.215 353 A C 2.255 179.788 177.584 -0.085 0.000 1.195 353 A CA 1.823 53.660 52.037 -0.334 0.000 0.616 353 A CB -0.633 18.105 19.000 -0.438 0.000 0.832 353 A HN 0.433 nan 8.150 nan 0.000 0.443 354 E N -0.412 119.720 120.200 -0.112 0.000 2.065 354 E HA -0.307 4.044 4.350 0.003 0.000 0.201 354 E C 2.261 178.840 176.600 -0.035 0.000 1.016 354 E CA 1.895 58.258 56.400 -0.062 0.000 0.818 354 E CB -0.183 29.470 29.700 -0.078 0.000 0.749 354 E HN 0.754 nan 8.360 nan 0.000 0.453 355 Q N -0.521 119.252 119.800 -0.045 0.000 2.084 355 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 355 Q C 2.193 178.196 176.000 0.004 0.000 0.978 355 Q CA 1.262 57.051 55.803 -0.023 0.000 0.844 355 Q CB -0.141 28.579 28.738 -0.029 0.000 0.898 355 Q HN 0.332 nan 8.270 nan 0.000 0.426 356 A N 0.706 123.545 122.820 0.031 0.000 1.930 356 A HA -0.189 4.133 4.320 0.003 0.000 0.217 356 A C 2.022 179.634 177.584 0.046 0.000 1.175 356 A CA 1.429 53.508 52.037 0.070 0.000 0.627 356 A CB -0.385 18.716 19.000 0.169 0.000 0.815 356 A HN 0.320 nan 8.150 nan 0.000 0.443 357 M N -0.066 119.561 119.600 0.045 0.000 2.175 357 M HA -0.125 4.357 4.480 0.003 0.000 0.264 357 M C 2.026 178.328 176.300 0.003 0.000 1.063 357 M CA 1.731 57.054 55.300 0.037 0.000 1.119 357 M CB -0.754 31.874 32.600 0.047 0.000 1.377 357 M HN 0.515 nan 8.290 nan 0.000 0.415 358 Q N -0.492 119.305 119.800 -0.005 0.000 2.096 358 Q HA -0.141 4.200 4.340 0.003 0.000 0.204 358 Q C 2.119 178.098 176.000 -0.035 0.000 0.982 358 Q CA 1.844 57.636 55.803 -0.018 0.000 0.850 358 Q CB -0.461 28.267 28.738 -0.016 0.000 0.901 358 Q HN 0.696 nan 8.270 nan 0.000 0.422 359 A N 0.305 123.109 122.820 -0.027 0.000 1.908 359 A HA -0.169 4.153 4.320 0.003 0.000 0.218 359 A C 2.326 179.865 177.584 -0.075 0.000 1.181 359 A CA 1.603 53.619 52.037 -0.035 0.000 0.627 359 A CB -0.754 18.238 19.000 -0.013 0.000 0.818 359 A HN 0.229 nan 8.150 nan 0.000 0.445 360 V N 0.113 119.962 119.914 -0.109 0.000 2.343 360 V HA -0.265 3.857 4.120 0.003 0.000 0.247 360 V C 2.404 178.262 176.094 -0.392 0.000 1.051 360 V CA 1.962 64.122 62.300 -0.233 0.000 1.036 360 V CB -0.773 30.903 31.823 -0.245 0.000 0.654 360 V HN 0.566 nan 8.190 nan 0.000 0.451 361 I N 0.942 121.332 120.570 -0.299 0.000 2.208 361 I HA -0.249 3.922 4.170 0.003 0.000 0.245 361 I C 2.484 178.532 176.117 -0.116 0.000 1.097 361 I CA 1.538 62.717 61.300 -0.202 0.000 1.363 361 I CB -0.535 37.439 38.000 -0.044 0.000 1.051 361 I HN 0.290 nan 8.210 nan 0.000 0.413 362 A N -0.015 122.755 122.820 -0.083 0.000 2.272 362 A HA -0.105 4.216 4.320 0.003 0.000 0.213 362 A C 1.960 179.518 177.584 -0.044 0.000 1.183 362 A CA 1.179 53.187 52.037 -0.048 0.000 0.719 362 A CB -0.416 18.563 19.000 -0.034 0.000 0.771 362 A HN 0.349 nan 8.150 nan 0.000 0.484 363 R N -1.015 119.436 120.500 -0.082 0.000 2.566 363 R HA 0.067 4.408 4.340 0.003 0.000 0.388 363 R C 1.041 177.323 176.300 -0.030 0.000 0.989 363 R CA 0.255 56.325 56.100 -0.051 0.000 1.164 363 R CB 0.208 30.466 30.300 -0.070 0.000 1.459 363 R HN 0.760 nan 8.270 nan 0.000 0.553 364 R N -0.253 120.221 120.500 -0.044 0.000 2.339 364 R HA 0.034 4.375 4.340 0.003 0.000 0.199 364 R C 0.441 176.812 176.300 0.118 0.000 1.018 364 R CA 0.828 56.944 56.100 0.025 0.000 1.036 364 R CB 0.116 30.455 30.300 0.065 0.000 0.899 364 R HN -0.036 nan 8.270 nan 0.000 0.473 365 D N 1.487 121.998 120.400 0.184 0.000 2.338 365 D HA 0.127 4.768 4.640 0.003 0.000 0.224 365 D C 0.354 176.985 176.300 0.552 0.000 0.967 365 D CA 0.538 54.743 54.000 0.341 0.000 0.896 365 D CB 0.146 41.077 40.800 0.219 0.000 1.028 365 D HN 0.278 nan 8.370 nan 0.000 0.493 366 A N 1.116 124.142 122.820 0.343 0.000 2.567 366 A HA -0.066 4.255 4.320 0.003 0.000 0.240 366 A C -0.164 177.620 177.584 0.333 0.000 1.053 366 A CA 0.007 52.209 52.037 0.274 0.000 0.755 366 A CB -0.445 18.649 19.000 0.158 0.000 0.978 366 A HN 0.173 nan 8.150 nan 0.000 0.507 367 F N 3.864 123.796 119.950 -0.030 0.000 2.651 367 F HA 0.471 5.000 4.527 0.003 0.000 0.347 367 F C 0.839 176.520 175.800 -0.198 0.000 1.284 367 F CA 0.476 58.239 58.000 -0.393 0.000 1.175 367 F CB -0.445 38.185 39.000 -0.616 0.000 1.542 367 F HN 0.619 nan 8.300 nan 0.000 0.661 368 G N 3.166 111.806 108.800 -0.266 0.000 2.949 368 G HA2 0.170 4.131 3.960 0.003 0.000 0.285 368 G HA3 0.170 4.131 3.960 0.003 0.000 0.285 368 G C 0.186 175.007 174.900 -0.132 0.000 1.395 368 G CA -0.449 44.528 45.100 -0.206 0.000 0.901 368 G HN 0.375 nan 8.290 nan 0.000 0.519 369 E N -0.654 119.499 120.200 -0.078 0.000 2.049 369 E HA -0.175 4.176 4.350 0.003 0.000 0.198 369 E C 2.582 179.211 176.600 0.050 0.000 1.007 369 E CA 2.031 58.420 56.400 -0.018 0.000 0.809 369 E CB -0.190 29.504 29.700 -0.011 0.000 0.749 369 E HN 0.477 nan 8.360 nan 0.000 0.450 370 A N 0.083 122.938 122.820 0.058 0.000 1.933 370 A HA -0.214 4.108 4.320 0.003 0.000 0.218 370 A C 2.053 179.720 177.584 0.139 0.000 1.175 370 A CA 1.648 53.732 52.037 0.078 0.000 0.628 370 A CB -0.416 18.617 19.000 0.054 0.000 0.814 370 A HN 0.266 nan 8.150 nan 0.000 0.444 371 Q N -1.115 118.802 119.800 0.194 0.000 2.187 371 Q HA 0.038 4.380 4.340 0.003 0.000 0.199 371 Q C 1.950 178.163 176.000 0.354 0.000 0.957 371 Q CA 1.048 57.033 55.803 0.303 0.000 0.857 371 Q CB -0.317 28.699 28.738 0.464 0.000 0.929 371 Q HN 0.605 nan 8.270 nan 0.000 0.453 372 L N 0.133 121.588 121.223 0.387 0.000 2.072 372 L HA 0.023 4.364 4.340 0.003 0.000 0.205 372 L C 1.946 178.952 176.870 0.225 0.000 1.079 372 L CA 1.952 57.025 54.840 0.387 0.000 0.752 372 L CB -0.917 41.297 42.059 0.259 0.000 0.906 372 L HN 0.141 nan 8.230 nan 0.000 0.436 373 A N -0.995 121.920 122.820 0.159 0.000 1.908 373 A HA -0.322 3.999 4.320 0.003 0.000 0.218 373 A C 2.306 179.939 177.584 0.082 0.000 1.181 373 A CA 1.934 54.033 52.037 0.104 0.000 0.627 373 A CB -1.126 17.923 19.000 0.082 0.000 0.818 373 A HN 0.774 nan 8.150 nan 0.000 0.445 374 H N -0.533 118.547 119.070 0.017 0.000 2.389 374 H HA 0.055 4.612 4.556 0.002 0.000 0.299 374 H C 1.834 177.111 175.328 -0.085 0.000 1.081 374 H CA 1.814 57.844 56.048 -0.030 0.000 1.345 374 H CB -0.074 29.672 29.762 -0.026 0.000 1.393 374 H HN 0.392 nan 8.280 nan 0.000 0.520 375 R N -0.582 119.742 120.500 -0.294 0.000 2.317 375 R HA 0.117 4.459 4.340 0.003 0.000 0.208 375 R C 1.725 177.776 176.300 -0.416 0.000 0.914 375 R CA 0.318 56.139 56.100 -0.465 0.000 1.060 375 R CB 0.004 30.048 30.300 -0.426 0.000 1.015 375 R HN 0.284 nan 8.270 nan 0.000 0.498 376 I N 0.998 121.453 120.570 -0.192 0.000 2.248 376 I HA -0.353 3.819 4.170 0.003 0.000 0.248 376 I C 2.131 178.102 176.117 -0.243 0.000 1.107 376 I CA 1.235 62.484 61.300 -0.084 0.000 1.373 376 I CB -0.216 37.798 38.000 0.022 0.000 1.055 376 I HN 0.370 nan 8.210 nan 0.000 0.418 377 C N -0.234 118.882 119.300 -0.307 0.000 2.472 377 C HA -0.022 4.439 4.460 0.003 0.000 0.278 377 C C 2.072 176.826 174.990 -0.393 0.000 1.447 377 C CA 0.359 59.176 59.018 -0.335 0.000 1.773 377 C CB -1.491 26.071 27.740 -0.298 0.000 1.793 377 C HN 0.462 nan 8.230 nan 0.000 0.544 378 D N 0.416 120.498 120.400 -0.528 0.000 2.224 378 D HA -0.047 4.594 4.640 0.003 0.000 0.205 378 D C 1.218 177.156 176.300 -0.604 0.000 0.965 378 D CA 1.417 55.051 54.000 -0.609 0.000 0.852 378 D CB -0.374 39.936 40.800 -0.816 0.000 0.947 378 D HN 0.691 nan 8.370 nan 0.000 0.494 379 Y N 0.251 120.372 120.300 -0.299 0.000 2.458 379 Y HA 0.287 4.838 4.550 0.002 0.000 0.256 379 Y C 0.837 176.603 175.900 -0.223 0.000 1.159 379 Y CA -0.544 57.272 58.100 -0.474 0.000 1.261 379 Y CB -0.385 37.398 38.460 -1.127 0.000 1.119 379 Y HN -0.196 nan 8.280 nan 0.000 0.524 380 L N 4.827 125.982 121.223 -0.113 0.000 2.559 380 L HA 0.056 4.398 4.340 0.003 0.000 0.274 380 L C -1.901 174.896 176.870 -0.122 0.000 1.205 380 L CA -1.591 53.188 54.840 -0.102 0.000 0.907 380 L CB 0.042 41.829 42.059 -0.453 0.000 1.153 380 L HN -0.042 nan 8.230 nan 0.000 0.490 381 P HA -0.023 nan 4.420 nan 0.000 0.268 381 P C -0.281 176.885 177.300 -0.223 0.000 1.204 381 P CA -0.177 62.526 63.100 -0.662 0.000 0.768 381 P CB 0.580 31.649 31.700 -1.051 0.000 0.842 382 E N 3.410 123.463 120.200 -0.245 0.000 2.465 382 E HA -0.096 4.256 4.350 0.003 0.000 0.260 382 E C 0.592 177.142 176.600 -0.083 0.000 0.980 382 E CA 0.566 56.911 56.400 -0.093 0.000 0.927 382 E CB 0.216 29.855 29.700 -0.103 0.000 0.934 382 E HN 0.371 nan 8.360 nan 0.000 0.459 383 Q N 0.055 119.838 119.800 -0.030 0.000 2.461 383 Q HA -0.221 4.121 4.340 0.003 0.000 0.273 383 Q C 0.232 176.145 176.000 -0.145 0.000 1.163 383 Q CA 1.229 56.978 55.803 -0.090 0.000 0.929 383 Q CB -2.046 26.650 28.738 -0.069 0.000 1.334 383 Q HN 0.699 nan 8.270 nan 0.000 0.499 384 G N 0.079 108.779 108.800 -0.166 0.000 2.702 384 G HA2 0.628 4.590 3.960 0.003 0.000 0.254 384 G HA3 0.628 4.590 3.960 0.003 0.000 0.254 384 G C -0.194 174.510 174.900 -0.327 0.000 1.380 384 G CA -0.166 44.843 45.100 -0.150 0.000 1.042 384 G HN 0.208 nan 8.290 nan 0.000 0.557 385 Q N -1.666 118.089 119.800 -0.076 0.000 2.456 385 Q HA 0.653 4.995 4.340 0.003 0.000 0.284 385 Q C -1.947 174.220 176.000 0.278 0.000 1.061 385 Q CA -0.968 54.831 55.803 -0.007 0.000 0.799 385 Q CB 2.407 31.249 28.738 0.172 0.000 1.445 385 Q HN 0.499 nan 8.270 nan 0.000 0.411 386 L N 1.623 123.053 121.223 0.345 0.000 2.322 386 L HA 0.683 5.025 4.340 0.003 0.000 0.281 386 L C -1.791 175.271 176.870 0.321 0.000 1.014 386 L CA -0.562 54.479 54.840 0.335 0.000 0.815 386 L CB 1.601 43.827 42.059 0.278 0.000 1.247 386 L HN 0.715 nan 8.230 nan 0.000 0.421 387 F N 5.267 125.330 119.950 0.189 0.000 2.482 387 F HA 0.741 5.269 4.527 0.002 0.000 0.331 387 F C -1.232 174.630 175.800 0.103 0.000 1.115 387 F CA -0.577 57.515 58.000 0.153 0.000 0.955 387 F CB 1.772 40.843 39.000 0.118 0.000 1.136 387 F HN 0.262 nan 8.300 nan 0.000 0.452 388 V N 6.320 125.849 119.914 -0.641 0.000 2.525 388 V HA 0.602 4.723 4.120 0.003 0.000 0.299 388 V C 0.368 176.186 176.094 -0.460 0.000 1.034 388 V CA -0.262 61.843 62.300 -0.326 0.000 0.863 388 V CB 1.395 33.098 31.823 -0.201 0.000 0.999 388 V HN 1.010 nan 8.190 nan 0.000 0.423 389 G N 3.461 112.170 108.800 -0.151 0.000 2.485 389 G HA2 0.130 4.091 3.960 0.003 0.000 0.260 389 G HA3 0.130 4.091 3.960 0.003 0.000 0.260 389 G C 0.145 174.997 174.900 -0.080 0.000 1.459 389 G CA -0.365 44.695 45.100 -0.067 0.000 1.060 389 G HN 0.636 nan 8.290 nan 0.000 0.546 390 N N 0.350 119.027 118.700 -0.039 0.000 3.040 390 N HA 0.355 5.096 4.740 0.003 0.000 0.305 390 N C -0.617 174.882 175.510 -0.019 0.000 1.611 390 N CA -0.068 52.959 53.050 -0.038 0.000 1.049 390 N CB 1.103 39.567 38.487 -0.039 0.000 1.342 390 N HN 0.180 nan 8.380 nan 0.000 0.497 391 S N -0.252 115.438 115.700 -0.016 0.000 2.745 391 S HA 0.411 4.883 4.470 0.003 0.000 0.306 391 S C 1.315 175.913 174.600 -0.003 0.000 1.137 391 S CA -0.656 57.542 58.200 -0.003 0.000 0.900 391 S CB 1.872 65.075 63.200 0.005 0.000 1.176 391 S HN 0.217 nan 8.310 nan 0.000 0.520 392 L N 1.385 122.611 121.223 0.003 0.000 2.046 392 L HA -0.054 4.287 4.340 0.003 0.000 0.208 392 L C 2.297 179.170 176.870 0.004 0.000 1.077 392 L CA 1.365 56.207 54.840 0.003 0.000 0.747 392 L CB -0.283 41.781 42.059 0.007 0.000 0.896 392 L HN 0.566 nan 8.230 nan 0.000 0.432 393 V N -0.530 119.389 119.914 0.009 0.000 2.453 393 V HA -0.258 3.864 4.120 0.003 0.000 0.252 393 V C 2.412 178.513 176.094 0.012 0.000 1.068 393 V CA 2.064 64.374 62.300 0.016 0.000 1.070 393 V CB 0.048 31.884 31.823 0.022 0.000 0.664 393 V HN 0.498 nan 8.190 nan 0.000 0.461 394 V N -0.529 119.383 119.914 -0.003 0.000 2.788 394 V HA -0.071 4.051 4.120 0.003 0.000 0.251 394 V C 2.492 178.575 176.094 -0.019 0.000 1.068 394 V CA 1.707 63.998 62.300 -0.015 0.000 1.090 394 V CB -0.659 31.141 31.823 -0.038 0.000 0.710 394 V HN 0.550 nan 8.190 nan 0.000 0.467 395 R N -0.088 120.402 120.500 -0.017 0.000 2.105 395 R HA -0.065 4.277 4.340 0.003 0.000 0.239 395 R C 2.282 178.575 176.300 -0.011 0.000 1.135 395 R CA 2.029 58.118 56.100 -0.019 0.000 0.967 395 R CB -0.536 29.754 30.300 -0.016 0.000 0.861 395 R HN 0.488 nan 8.270 nan 0.000 0.442 396 L N 0.289 121.512 121.223 0.001 0.000 2.083 396 L HA -0.182 4.159 4.340 0.003 0.000 0.209 396 L C 2.344 179.225 176.870 0.019 0.000 1.083 396 L CA 1.209 56.057 54.840 0.013 0.000 0.752 396 L CB -0.446 41.629 42.059 0.027 0.000 0.899 396 L HN 0.160 nan 8.230 nan 0.000 0.433 397 I N 0.250 120.829 120.570 0.015 0.000 2.226 397 I HA -0.327 3.844 4.170 0.003 0.000 0.245 397 I C 2.259 178.372 176.117 -0.006 0.000 1.100 397 I CA 1.763 63.067 61.300 0.008 0.000 1.374 397 I CB -0.360 37.640 38.000 0.000 0.000 1.057 397 I HN 0.309 nan 8.210 nan 0.000 0.413 398 D N 0.841 121.230 120.400 -0.018 0.000 2.123 398 D HA -0.195 4.446 4.640 0.003 0.000 0.196 398 D C 2.118 178.399 176.300 -0.031 0.000 0.992 398 D CA 1.551 55.533 54.000 -0.029 0.000 0.833 398 D CB 0.089 40.866 40.800 -0.038 0.000 0.954 398 D HN 0.325 nan 8.370 nan 0.000 0.455 399 A N -0.514 122.291 122.820 -0.025 0.000 1.930 399 A HA 0.114 4.435 4.320 0.003 0.000 0.215 399 A C 2.043 179.627 177.584 0.000 0.000 1.176 399 A CA 0.833 52.851 52.037 -0.032 0.000 0.632 399 A CB -0.229 18.754 19.000 -0.028 0.000 0.819 399 A HN 0.370 nan 8.150 nan 0.000 0.445 400 L N -1.691 119.550 121.223 0.030 0.000 2.858 400 L HA 0.270 4.612 4.340 0.003 0.000 0.251 400 L C 0.820 177.777 176.870 0.145 0.000 1.149 400 L CA -0.083 54.806 54.840 0.081 0.000 0.955 400 L CB 0.506 42.621 42.059 0.092 0.000 1.289 400 L HN 0.208 nan 8.230 nan 0.000 0.542 401 S N 0.110 115.847 115.700 0.062 0.000 2.664 401 S HA 0.430 4.901 4.470 0.003 0.000 0.304 401 S C -0.807 173.787 174.600 -0.010 0.000 1.099 401 S CA -0.400 57.804 58.200 0.008 0.000 1.003 401 S CB 1.826 64.999 63.200 -0.045 0.000 1.092 401 S HN 0.220 nan 8.310 nan 0.000 0.525 402 Q N 3.263 123.034 119.800 -0.048 0.000 2.464 402 Q HA 0.427 4.768 4.340 0.003 0.000 0.256 402 Q C -1.410 174.544 176.000 -0.076 0.000 1.020 402 Q CA -0.429 55.350 55.803 -0.040 0.000 0.716 402 Q CB 0.557 29.281 28.738 -0.023 0.000 1.230 402 Q HN 0.650 nan 8.270 nan 0.000 0.494 403 L N 4.600 125.781 121.223 -0.069 0.000 2.417 403 L HA 0.428 4.770 4.340 0.003 0.000 0.268 403 L C -2.022 174.807 176.870 -0.068 0.000 1.158 403 L CA -2.001 52.782 54.840 -0.095 0.000 0.819 403 L CB 0.436 42.451 42.059 -0.074 0.000 1.112 403 L HN 0.501 nan 8.230 nan 0.000 0.458 404 P HA 0.116 nan 4.420 nan 0.000 0.276 404 P C -0.711 176.604 177.300 0.025 0.000 1.230 404 P CA -0.438 62.640 63.100 -0.038 0.000 0.776 404 P CB 0.817 32.482 31.700 -0.059 0.000 0.888 405 A N 3.277 126.109 122.820 0.020 0.000 2.566 405 A HA 0.366 4.688 4.320 0.003 0.000 0.245 405 A C 1.595 179.206 177.584 0.046 0.000 1.056 405 A CA 0.981 53.036 52.037 0.029 0.000 0.757 405 A CB -1.527 17.486 19.000 0.022 0.000 0.979 405 A HN 0.901 nan 8.150 nan 0.000 0.508 406 G N 0.862 109.684 108.800 0.037 0.000 2.195 406 G HA2 -0.284 3.678 3.960 0.003 0.000 0.246 406 G HA3 -0.284 3.678 3.960 0.003 0.000 0.246 406 G C 0.164 175.080 174.900 0.026 0.000 0.984 406 G CA 0.510 45.622 45.100 0.020 0.000 0.633 406 G HN 1.317 nan 8.290 nan 0.000 0.525 407 Y N 2.951 123.218 120.300 -0.054 0.000 2.402 407 Y HA 0.499 5.050 4.550 0.002 0.000 0.333 407 Y C -1.925 173.924 175.900 -0.085 0.000 1.076 407 Y CA -1.752 56.313 58.100 -0.058 0.000 1.299 407 Y CB 1.123 39.549 38.460 -0.057 0.000 1.197 407 Y HN 0.044 nan 8.280 nan 0.000 0.517 408 P HA 0.110 nan 4.420 nan 0.000 0.271 408 P C -1.310 175.859 177.300 -0.218 0.000 1.220 408 P CA 0.133 63.053 63.100 -0.300 0.000 0.768 408 P CB 0.898 32.461 31.700 -0.228 0.000 0.848 409 V N 5.216 124.900 119.914 -0.382 0.000 2.540 409 V HA 0.432 4.553 4.120 0.003 0.000 0.302 409 V C -0.654 175.102 176.094 -0.564 0.000 1.035 409 V CA -0.461 61.676 62.300 -0.273 0.000 0.873 409 V CB 1.179 32.923 31.823 -0.131 0.000 0.992 409 V HN 0.403 nan 8.190 nan 0.000 0.428 410 Y N 1.874 122.175 120.300 0.002 0.000 2.570 410 Y HA 0.825 5.376 4.550 0.002 0.000 0.345 410 Y C 0.467 176.189 175.900 -0.296 0.000 1.014 410 Y CA -0.490 57.605 58.100 -0.007 0.000 1.063 410 Y CB 2.498 41.075 38.460 0.196 0.000 1.272 410 Y HN 0.787 nan 8.280 nan 0.000 0.477 411 S N 0.108 115.750 115.700 -0.098 0.000 2.661 411 S HA 0.495 4.966 4.470 0.003 0.000 0.268 411 S C -1.829 172.747 174.600 -0.040 0.000 1.162 411 S CA -1.137 56.819 58.200 -0.407 0.000 0.817 411 S CB 1.488 64.504 63.200 -0.306 0.000 1.141 411 S HN 0.464 nan 8.310 nan 0.000 0.477 412 N N 0.778 119.452 118.700 -0.043 0.000 2.918 412 N HA 0.432 5.174 4.740 0.003 0.000 0.270 412 N C -0.456 175.048 175.510 -0.009 0.000 1.536 412 N CA -0.427 52.648 53.050 0.042 0.000 0.877 412 N CB 0.694 39.240 38.487 0.098 0.000 1.190 412 N HN 0.361 nan 8.380 nan 0.000 0.492 413 R N -0.132 120.356 120.500 -0.019 0.000 2.546 413 R HA 0.296 4.637 4.340 0.003 0.000 0.320 413 R C 1.425 177.716 176.300 -0.016 0.000 1.021 413 R CA -0.246 55.837 56.100 -0.029 0.000 1.088 413 R CB 0.140 30.414 30.300 -0.044 0.000 1.278 413 R HN 0.401 nan 8.270 nan 0.000 0.557 414 G N 0.647 109.444 108.800 -0.005 0.000 2.616 414 G HA2 -0.174 3.788 3.960 0.003 0.000 0.215 414 G HA3 -0.174 3.788 3.960 0.003 0.000 0.215 414 G C 0.995 175.888 174.900 -0.011 0.000 1.284 414 G CA 0.887 45.985 45.100 -0.003 0.000 0.823 414 G HN 0.342 nan 8.290 nan 0.000 0.569 415 A N -1.076 121.734 122.820 -0.017 0.000 2.348 415 A HA 0.520 4.842 4.320 0.003 0.000 0.224 415 A C 1.322 178.889 177.584 -0.028 0.000 1.227 415 A CA 1.146 53.168 52.037 -0.025 0.000 0.885 415 A CB 0.043 19.018 19.000 -0.042 0.000 0.933 415 A HN 0.909 nan 8.150 nan 0.000 0.506 416 S N -0.600 115.084 115.700 -0.026 0.000 3.682 416 S HA -0.142 4.329 4.470 0.003 0.000 0.354 416 S C 0.863 175.435 174.600 -0.047 0.000 1.034 416 S CA 0.339 58.519 58.200 -0.034 0.000 1.084 416 S CB -2.002 61.179 63.200 -0.031 0.000 0.903 416 S HN 1.485 nan 8.310 nan 0.000 0.470 417 G N 0.693 109.459 108.800 -0.058 0.000 2.559 417 G HA2 0.394 4.356 3.960 0.003 0.000 0.235 417 G HA3 0.394 4.356 3.960 0.003 0.000 0.235 417 G C 0.757 175.561 174.900 -0.159 0.000 1.266 417 G CA -0.073 44.963 45.100 -0.106 0.000 0.847 417 G HN 0.991 nan 8.290 nan 0.000 0.583 418 I N -1.190 119.232 120.570 -0.246 0.000 3.927 418 I HA 0.272 4.443 4.170 0.003 0.000 0.332 418 I C 0.696 176.461 176.117 -0.587 0.000 1.485 418 I CA -0.303 60.840 61.300 -0.262 0.000 1.131 418 I CB 0.763 38.706 38.000 -0.095 0.000 1.092 418 I HN 0.324 nan 8.210 nan 0.000 0.410 419 D N 1.081 120.999 120.400 -0.803 0.000 2.350 419 D HA 0.095 4.736 4.640 0.003 0.000 0.213 419 D C 1.337 177.263 176.300 -0.623 0.000 1.031 419 D CA 0.534 53.861 54.000 -1.123 0.000 0.861 419 D CB 0.334 40.587 40.800 -0.912 0.000 0.926 419 D HN 0.403 nan 8.370 nan 0.000 0.520 420 G N 0.300 108.673 108.800 -0.711 0.000 4.552 420 G HA2 0.256 4.217 3.960 0.003 0.000 0.281 420 G HA3 0.256 4.217 3.960 0.003 0.000 0.281 420 G C 0.901 175.491 174.900 -0.517 0.000 1.037 420 G CA -0.317 44.201 45.100 -0.970 0.000 0.806 420 G HN 0.154 nan 8.290 nan 0.000 0.495 421 L N -0.054 121.003 121.223 -0.277 0.000 2.179 421 L HA 0.131 4.473 4.340 0.003 0.000 0.208 421 L C 2.579 179.314 176.870 -0.225 0.000 1.096 421 L CA 0.720 55.490 54.840 -0.117 0.000 0.779 421 L CB -0.134 41.959 42.059 0.057 0.000 0.922 421 L HN 0.241 nan 8.230 nan 0.000 0.443 422 L N -0.842 120.259 121.223 -0.203 0.000 2.095 422 L HA -0.086 4.255 4.340 0.003 0.000 0.204 422 L C 2.821 179.517 176.870 -0.289 0.000 1.080 422 L CA 1.337 56.042 54.840 -0.224 0.000 0.759 422 L CB -0.883 41.083 42.059 -0.155 0.000 0.914 422 L HN 0.317 nan 8.230 nan 0.000 0.439 423 S N -0.922 114.614 115.700 -0.272 0.000 2.383 423 S HA -0.147 4.325 4.470 0.003 0.000 0.227 423 S C 1.943 176.369 174.600 -0.290 0.000 1.026 423 S CA 1.542 59.570 58.200 -0.287 0.000 0.981 423 S CB -0.824 62.242 63.200 -0.223 0.000 0.818 423 S HN 0.340 nan 8.310 nan 0.000 0.472 424 T N 3.066 117.437 114.554 -0.305 0.000 2.674 424 T HA -0.000 4.351 4.350 0.003 0.000 0.265 424 T C 2.270 176.619 174.700 -0.585 0.000 1.039 424 T CA 1.529 63.420 62.100 -0.348 0.000 1.150 424 T CB -0.922 67.804 68.868 -0.238 0.000 0.864 424 T HN 0.608 nan 8.240 nan 0.000 0.427 425 A N 1.497 123.794 122.820 -0.872 0.000 1.948 425 A HA 0.043 4.365 4.320 0.003 0.000 0.220 425 A C 2.632 179.961 177.584 -0.425 0.000 1.177 425 A CA 2.014 53.542 52.037 -0.849 0.000 0.636 425 A CB -1.124 17.462 19.000 -0.689 0.000 0.815 425 A HN 0.533 nan 8.150 nan 0.000 0.449 426 A N -0.598 122.012 122.820 -0.349 0.000 1.902 426 A HA 0.108 4.429 4.320 0.003 0.000 0.217 426 A C 2.407 179.829 177.584 -0.269 0.000 1.181 426 A CA 1.967 53.847 52.037 -0.262 0.000 0.623 426 A CB -1.320 17.520 19.000 -0.267 0.000 0.818 426 A HN 0.739 nan 8.150 nan 0.000 0.443 427 G N -0.826 107.786 108.800 -0.314 0.000 2.408 427 G HA2 -0.035 3.926 3.960 0.003 0.000 0.217 427 G HA3 -0.035 3.926 3.960 0.003 0.000 0.217 427 G C 1.509 176.218 174.900 -0.318 0.000 1.150 427 G CA 1.057 45.957 45.100 -0.334 0.000 0.776 427 G HN 0.289 nan 8.290 nan 0.000 0.542 428 V N 0.489 120.210 119.914 -0.322 0.000 2.255 428 V HA -0.222 3.899 4.120 0.003 0.000 0.247 428 V C 2.899 178.845 176.094 -0.248 0.000 1.051 428 V CA 2.199 64.302 62.300 -0.329 0.000 1.018 428 V CB -0.302 31.347 31.823 -0.289 0.000 0.641 428 V HN 0.361 nan 8.190 nan 0.000 0.445 429 Q N 0.131 119.825 119.800 -0.176 0.000 2.084 429 Q HA -0.207 4.134 4.340 0.003 0.000 0.202 429 Q C 2.404 178.354 176.000 -0.083 0.000 0.978 429 Q CA 1.769 57.517 55.803 -0.091 0.000 0.844 429 Q CB -0.242 28.466 28.738 -0.051 0.000 0.898 429 Q HN 0.560 nan 8.270 nan 0.000 0.426 430 R N -0.419 120.010 120.500 -0.117 0.000 2.075 430 R HA -0.063 4.278 4.340 0.003 0.000 0.232 430 R C 2.331 178.587 176.300 -0.072 0.000 1.126 430 R CA 1.135 57.191 56.100 -0.073 0.000 0.963 430 R CB -0.360 29.884 30.300 -0.092 0.000 0.858 430 R HN 0.289 nan 8.270 nan 0.000 0.435 431 A N 0.777 123.491 122.820 -0.177 0.000 1.908 431 A HA -0.198 4.124 4.320 0.003 0.000 0.218 431 A C 2.156 179.712 177.584 -0.047 0.000 1.181 431 A CA 2.195 54.139 52.037 -0.156 0.000 0.627 431 A CB -0.402 18.455 19.000 -0.238 0.000 0.818 431 A HN 0.469 nan 8.150 nan 0.000 0.445 432 S N -2.765 112.895 115.700 -0.068 0.000 2.492 432 S HA 0.386 4.858 4.470 0.003 0.000 0.218 432 S C 1.513 176.111 174.600 -0.003 0.000 1.016 432 S CA 1.163 59.346 58.200 -0.029 0.000 0.916 432 S CB -0.123 63.053 63.200 -0.041 0.000 0.791 432 S HN 1.960 nan 8.310 nan 0.000 0.513 433 G N 1.346 110.146 108.800 -0.000 0.000 2.155 433 G HA2 -0.281 3.680 3.960 0.003 0.000 0.257 433 G HA3 -0.281 3.680 3.960 0.003 0.000 0.257 433 G C -0.052 174.857 174.900 0.015 0.000 0.983 433 G CA 0.536 45.647 45.100 0.017 0.000 0.676 433 G HN 0.606 nan 8.290 nan 0.000 0.528 434 K N 1.158 121.561 120.400 0.006 0.000 2.118 434 K HA 0.468 4.789 4.320 0.003 0.000 0.264 434 K C -2.088 174.529 176.600 0.028 0.000 1.000 434 K CA -1.834 54.454 56.287 0.002 0.000 0.929 434 K CB 1.319 33.809 32.500 -0.016 0.000 1.021 434 K HN 0.058 nan 8.250 nan 0.000 0.463 435 P HA 0.053 nan 4.420 nan 0.000 0.271 435 P C -0.965 176.392 177.300 0.096 0.000 1.218 435 P CA -0.188 62.951 63.100 0.065 0.000 0.780 435 P CB 0.831 32.492 31.700 -0.066 0.000 0.901 436 T N 2.691 117.415 114.554 0.283 0.000 2.921 436 T HA 0.356 4.708 4.350 0.003 0.000 0.297 436 T C -0.770 174.235 174.700 0.509 0.000 1.013 436 T CA -0.401 61.885 62.100 0.310 0.000 0.990 436 T CB 1.019 70.010 68.868 0.206 0.000 1.023 436 T HN 0.200 nan 8.240 nan 0.000 0.447 437 L N 3.681 125.206 121.223 0.503 0.000 2.262 437 L HA 0.799 5.140 4.340 0.003 0.000 0.288 437 L C -0.283 176.801 176.870 0.356 0.000 1.035 437 L CA -0.579 54.556 54.840 0.492 0.000 0.820 437 L CB 0.051 42.430 42.059 0.534 0.000 1.204 437 L HN 0.811 nan 8.230 nan 0.000 0.424 438 A N 6.649 129.641 122.820 0.286 0.000 2.303 438 A HA 0.774 5.096 4.320 0.003 0.000 0.320 438 A C -0.679 177.030 177.584 0.209 0.000 1.192 438 A CA -0.440 51.772 52.037 0.292 0.000 0.821 438 A CB 0.374 19.508 19.000 0.223 0.000 1.188 438 A HN 0.678 nan 8.150 nan 0.000 0.492 439 I N 2.787 123.476 120.570 0.199 0.000 2.389 439 I HA 0.550 4.722 4.170 0.003 0.000 0.288 439 I C -0.587 175.583 176.117 0.089 0.000 0.999 439 I CA -0.628 60.744 61.300 0.120 0.000 1.129 439 I CB 1.755 39.821 38.000 0.109 0.000 1.288 439 I HN 0.352 nan 8.210 nan 0.000 0.444 440 V N 4.207 124.149 119.914 0.046 0.000 3.049 440 V HA 0.698 4.820 4.120 0.003 0.000 0.309 440 V C 0.260 176.348 176.094 -0.011 0.000 1.148 440 V CA -0.499 61.816 62.300 0.025 0.000 0.990 440 V CB 2.433 34.269 31.823 0.022 0.000 1.039 440 V HN 0.828 nan 8.190 nan 0.000 0.430 441 G N 0.746 109.545 108.800 -0.001 0.000 2.547 441 G HA2 0.337 4.299 3.960 0.003 0.000 0.291 441 G HA3 0.337 4.299 3.960 0.003 0.000 0.291 441 G C 0.669 175.567 174.900 -0.003 0.000 1.211 441 G CA 0.383 45.486 45.100 0.005 0.000 0.950 441 G HN 0.828 nan 8.290 nan 0.000 0.504 442 D N -0.432 119.995 120.400 0.045 0.000 2.144 442 D HA -0.143 4.498 4.640 0.003 0.000 0.200 442 D C 2.277 178.699 176.300 0.203 0.000 0.978 442 D CA 0.613 54.698 54.000 0.142 0.000 0.833 442 D CB -0.073 40.905 40.800 0.296 0.000 0.961 442 D HN 0.315 nan 8.370 nan 0.000 0.470 443 L N 0.879 122.191 121.223 0.149 0.000 2.131 443 L HA -0.129 4.212 4.340 0.003 0.000 0.210 443 L C 2.638 179.630 176.870 0.203 0.000 1.092 443 L CA 1.004 55.944 54.840 0.167 0.000 0.759 443 L CB -0.297 41.846 42.059 0.141 0.000 0.903 443 L HN 0.009 nan 8.230 nan 0.000 0.435 444 S N -0.166 115.617 115.700 0.138 0.000 2.423 444 S HA -0.084 4.388 4.470 0.003 0.000 0.231 444 S C 2.081 176.746 174.600 0.108 0.000 1.014 444 S CA 1.024 59.289 58.200 0.109 0.000 0.965 444 S CB -0.081 63.138 63.200 0.032 0.000 0.785 444 S HN 0.503 nan 8.310 nan 0.000 0.495 445 A N 1.181 124.049 122.820 0.079 0.000 1.935 445 A HA 0.230 4.552 4.320 0.003 0.000 0.214 445 A C 2.040 179.760 177.584 0.227 0.000 1.178 445 A CA 0.585 52.639 52.037 0.029 0.000 0.640 445 A CB -0.480 18.335 19.000 -0.308 0.000 0.825 445 A HN 0.410 nan 8.150 nan 0.000 0.447 446 L N -2.154 119.264 121.223 0.325 0.000 2.056 446 L HA -0.154 4.188 4.340 0.003 0.000 0.207 446 L C 2.504 179.501 176.870 0.212 0.000 1.078 446 L CA 1.329 56.343 54.840 0.290 0.000 0.749 446 L CB -0.600 41.588 42.059 0.215 0.000 0.901 446 L HN 0.466 nan 8.230 nan 0.000 0.433 447 Y N 0.697 121.053 120.300 0.094 0.000 2.069 447 Y HA -0.332 4.219 4.550 0.002 0.000 0.278 447 Y C 1.887 177.821 175.900 0.056 0.000 1.175 447 Y CA 2.004 60.140 58.100 0.061 0.000 1.134 447 Y CB -0.125 38.354 38.460 0.031 0.000 0.965 447 Y HN 0.158 nan 8.280 nan 0.000 0.498 448 D N -0.590 119.969 120.400 0.265 0.000 2.615 448 D HA 0.043 4.685 4.640 0.003 0.000 0.236 448 D C 1.551 177.920 176.300 0.115 0.000 1.233 448 D CA -0.034 54.053 54.000 0.145 0.000 0.829 448 D CB -0.389 40.419 40.800 0.014 0.000 1.024 448 D HN 0.230 nan 8.370 nan 0.000 0.490 449 L N 1.404 122.729 121.223 0.169 0.000 2.051 449 L HA -0.233 4.109 4.340 0.003 0.000 0.214 449 L C 1.640 178.598 176.870 0.147 0.000 1.076 449 L CA 1.916 56.869 54.840 0.189 0.000 0.758 449 L CB -0.719 41.479 42.059 0.232 0.000 0.890 449 L HN 0.229 nan 8.230 nan 0.000 0.433 450 N N -0.250 118.563 118.700 0.187 0.000 2.550 450 N HA -0.048 4.693 4.740 0.003 0.000 0.186 450 N C 1.424 176.977 175.510 0.073 0.000 1.110 450 N CA 1.069 54.254 53.050 0.225 0.000 0.912 450 N CB -0.627 38.127 38.487 0.445 0.000 0.968 450 N HN 0.357 nan 8.380 nan 0.000 0.448 451 A N 0.337 123.146 122.820 -0.019 0.000 2.209 451 A HA 0.152 4.474 4.320 0.003 0.000 0.212 451 A C 2.063 179.470 177.584 -0.295 0.000 1.158 451 A CA 0.178 52.093 52.037 -0.203 0.000 0.742 451 A CB -0.661 18.214 19.000 -0.209 0.000 0.790 451 A HN 0.345 nan 8.150 nan 0.000 0.472 452 L N -0.913 120.101 121.223 -0.347 0.000 2.079 452 L HA -0.259 4.083 4.340 0.003 0.000 0.210 452 L C 3.087 179.547 176.870 -0.683 0.000 1.081 452 L CA 1.040 55.593 54.840 -0.479 0.000 0.752 452 L CB -0.653 41.154 42.059 -0.420 0.000 0.896 452 L HN 0.467 nan 8.230 nan 0.000 0.433 453 A N 0.467 122.706 122.820 -0.968 0.000 1.903 453 A HA -0.255 4.067 4.320 0.003 0.000 0.219 453 A C 2.262 179.765 177.584 -0.134 0.000 1.191 453 A CA 1.889 53.722 52.037 -0.340 0.000 0.638 453 A CB -0.883 18.218 19.000 0.167 0.000 0.823 453 A HN 0.385 nan 8.150 nan 0.000 0.451 454 L N -1.039 120.037 121.223 -0.244 0.000 2.079 454 L HA -0.191 4.151 4.340 0.003 0.000 0.210 454 L C 2.421 179.195 176.870 -0.158 0.000 1.081 454 L CA 1.201 55.893 54.840 -0.248 0.000 0.752 454 L CB -0.402 41.396 42.059 -0.436 0.000 0.896 454 L HN 0.391 nan 8.230 nan 0.000 0.433 455 L N -1.103 120.019 121.223 -0.167 0.000 2.478 455 L HA -0.085 4.256 4.340 0.003 0.000 0.223 455 L C 2.551 179.400 176.870 -0.035 0.000 1.140 455 L CA 0.399 55.177 54.840 -0.103 0.000 0.842 455 L CB -0.333 41.664 42.059 -0.103 0.000 0.953 455 L HN 0.163 nan 8.230 nan 0.000 0.452 456 R N -0.135 120.356 120.500 -0.015 0.000 2.127 456 R HA -0.142 4.200 4.340 0.003 0.000 0.238 456 R C 1.104 177.431 176.300 0.046 0.000 1.134 456 R CA 0.974 57.103 56.100 0.048 0.000 0.975 456 R CB -0.056 30.300 30.300 0.093 0.000 0.865 456 R HN 0.385 nan 8.270 nan 0.000 0.447 457 Q N 0.997 120.814 119.800 0.027 0.000 2.465 457 Q HA 0.125 4.467 4.340 0.003 0.000 0.361 457 Q C -0.813 175.205 176.000 0.032 0.000 0.957 457 Q CA -0.218 55.609 55.803 0.040 0.000 1.065 457 Q CB 1.120 29.887 28.738 0.048 0.000 1.274 457 Q HN 0.106 nan 8.270 nan 0.000 0.421 458 V N -1.789 118.144 119.914 0.031 0.000 2.785 458 V HA 0.325 4.446 4.120 0.003 0.000 0.300 458 V C 1.143 177.267 176.094 0.049 0.000 1.062 458 V CA -0.194 62.124 62.300 0.030 0.000 1.029 458 V CB 1.644 33.486 31.823 0.032 0.000 1.024 458 V HN 0.341 nan 8.190 nan 0.000 0.477 459 S N 0.678 116.408 115.700 0.049 0.000 2.535 459 S HA 0.643 5.115 4.470 0.003 0.000 0.214 459 S C 0.551 175.188 174.600 0.062 0.000 0.980 459 S CA 0.267 58.501 58.200 0.055 0.000 0.907 459 S CB -0.045 63.187 63.200 0.053 0.000 0.790 459 S HN 1.783 nan 8.310 nan 0.000 0.510 460 A N 1.410 124.275 122.820 0.075 0.000 2.593 460 A HA 0.795 5.116 4.320 0.003 0.000 0.290 460 A C -3.229 174.442 177.584 0.145 0.000 1.126 460 A CA -2.080 50.017 52.037 0.100 0.000 0.695 460 A CB 0.467 19.517 19.000 0.084 0.000 1.290 460 A HN 0.122 nan 8.150 nan 0.000 0.414 461 P HA 0.282 nan 4.420 nan 0.000 0.264 461 P C -0.886 176.634 177.300 0.366 0.000 1.193 461 P CA 0.467 63.746 63.100 0.298 0.000 0.763 461 P CB 0.417 32.412 31.700 0.491 0.000 0.810 462 L N 4.444 125.807 121.223 0.234 0.000 2.356 462 L HA 0.414 4.755 4.340 0.003 0.000 0.277 462 L C -0.865 176.056 176.870 0.085 0.000 0.996 462 L CA -0.883 54.087 54.840 0.217 0.000 0.822 462 L CB 1.849 43.975 42.059 0.112 0.000 1.256 462 L HN -0.000 nan 8.230 nan 0.000 0.413 463 V N 5.937 125.888 119.914 0.061 0.000 2.364 463 V HA 0.261 4.382 4.120 0.003 0.000 0.272 463 V C -0.143 175.954 176.094 0.005 0.000 1.036 463 V CA -0.463 61.772 62.300 -0.109 0.000 0.880 463 V CB 1.405 33.029 31.823 -0.331 0.000 0.991 463 V HN 0.533 nan 8.190 nan 0.000 0.460 464 L N 7.647 128.844 121.223 -0.043 0.000 2.268 464 L HA 0.500 4.842 4.340 0.003 0.000 0.289 464 L C -0.136 176.691 176.870 -0.072 0.000 1.064 464 L CA 0.376 55.198 54.840 -0.031 0.000 0.824 464 L CB 0.442 42.472 42.059 -0.049 0.000 1.202 464 L HN 0.495 nan 8.230 nan 0.000 0.433 465 I N 5.774 126.324 120.570 -0.034 0.000 2.337 465 I HA 0.172 4.344 4.170 0.003 0.000 0.291 465 I C -0.408 175.669 176.117 -0.066 0.000 1.046 465 I CA -0.424 60.842 61.300 -0.058 0.000 1.324 465 I CB 1.038 39.047 38.000 0.014 0.000 1.409 465 I HN 0.236 nan 8.210 nan 0.000 0.494 466 V N 8.086 127.932 119.914 -0.112 0.000 2.318 466 V HA 0.156 4.277 4.120 0.003 0.000 0.271 466 V C 0.248 176.299 176.094 -0.071 0.000 1.030 466 V CA -0.666 61.537 62.300 -0.161 0.000 0.844 466 V CB 1.324 32.910 31.823 -0.394 0.000 1.015 466 V HN 0.369 nan 8.190 nan 0.000 0.460 467 V N 5.071 124.962 119.914 -0.038 0.000 2.415 467 V HA 0.197 4.318 4.120 0.003 0.000 0.267 467 V C 0.469 176.574 176.094 0.020 0.000 1.042 467 V CA -0.124 62.172 62.300 -0.008 0.000 1.000 467 V CB 0.666 32.488 31.823 -0.003 0.000 1.015 467 V HN 0.834 nan 8.190 nan 0.000 0.478 468 N N 4.788 123.520 118.700 0.052 0.000 2.501 468 N HA 0.222 4.963 4.740 0.003 0.000 0.245 468 N C 0.328 175.874 175.510 0.060 0.000 0.974 468 N CA -0.536 52.571 53.050 0.094 0.000 0.941 468 N CB 1.099 39.686 38.487 0.166 0.000 1.122 468 N HN 0.730 nan 8.380 nan 0.000 0.507 469 N N 2.155 120.883 118.700 0.047 0.000 2.234 469 N HA 0.137 4.878 4.740 0.003 0.000 0.227 469 N C -0.632 174.892 175.510 0.023 0.000 1.151 469 N CA -0.370 52.699 53.050 0.032 0.000 0.865 469 N CB -0.154 38.348 38.487 0.025 0.000 1.066 469 N HN 0.339 nan 8.380 nan 0.000 0.515 470 N N -0.710 118.001 118.700 0.019 0.000 2.780 470 N HA -0.102 4.639 4.740 0.003 0.000 0.248 470 N C -0.367 175.142 175.510 -0.001 0.000 1.102 470 N CA 1.224 54.269 53.050 -0.010 0.000 0.697 470 N CB -1.293 37.177 38.487 -0.029 0.000 1.028 470 N HN 0.688 nan 8.380 nan 0.000 0.554 490 L N 2.551 123.871 121.223 0.162 0.000 2.359 490 L HA 0.623 4.964 4.340 0.003 0.000 0.256 490 L C -0.557 176.349 176.870 0.061 0.000 1.026 490 L CA -1.511 53.374 54.840 0.076 0.000 0.828 490 L CB 2.249 44.331 42.059 0.039 0.000 1.406 490 L HN 0.777 nan 8.230 nan 0.000 0.413 491 M N 0.332 119.954 119.600 0.035 0.000 2.239 491 M HA 0.392 4.873 4.480 0.003 0.000 0.348 491 M C -2.283 174.029 176.300 0.019 0.000 1.239 491 M CA -1.061 54.253 55.300 0.023 0.000 1.114 491 M CB -0.521 32.089 32.600 0.016 0.000 1.641 491 M HN 0.156 nan 8.290 nan 0.000 0.453 492 P HA -0.032 nan 4.420 nan 0.000 0.267 492 P C -1.293 176.010 177.300 0.004 0.000 1.195 492 P CA 0.040 63.145 63.100 0.008 0.000 0.773 492 P CB 0.328 32.029 31.700 0.002 0.000 0.837 493 Q N 1.102 120.900 119.800 -0.005 0.000 2.240 493 Q HA 0.436 4.778 4.340 0.003 0.000 0.260 493 Q C -0.805 175.184 176.000 -0.019 0.000 1.018 493 Q CA -1.006 54.794 55.803 -0.006 0.000 0.898 493 Q CB 1.104 29.835 28.738 -0.012 0.000 1.301 493 Q HN 0.223 nan 8.270 nan 0.000 0.469 494 N N 1.553 120.247 118.700 -0.010 0.000 2.485 494 N HA 0.212 4.954 4.740 0.003 0.000 0.243 494 N C -0.524 174.906 175.510 -0.132 0.000 0.987 494 N CA -0.282 52.734 53.050 -0.056 0.000 0.940 494 N CB 1.621 40.112 38.487 0.007 0.000 1.122 494 N HN 0.585 nan 8.380 nan 0.000 0.509 495 V N 0.914 120.694 119.914 -0.223 0.000 2.715 495 V HA 0.318 4.440 4.120 0.003 0.000 0.299 495 V C 0.089 175.838 176.094 -0.576 0.000 1.054 495 V CA 0.157 62.273 62.300 -0.308 0.000 1.077 495 V CB 0.651 32.277 31.823 -0.329 0.000 0.972 495 V HN 0.568 nan 8.190 nan 0.000 0.484 496 H N 3.042 121.941 119.070 -0.285 0.000 2.908 496 H HA 0.502 5.060 4.556 0.003 0.000 0.350 496 H C -0.748 174.287 175.328 -0.488 0.000 1.217 496 H CA -0.512 55.391 56.048 -0.241 0.000 1.168 496 H CB 1.980 31.726 29.762 -0.028 0.000 1.891 496 H HN 0.713 nan 8.280 nan 0.000 0.566 497 F N -0.375 119.641 119.950 0.110 0.000 2.688 497 F HA 0.118 4.647 4.527 0.002 0.000 0.310 497 F C 2.107 177.656 175.800 -0.417 0.000 1.098 497 F CA -0.096 57.894 58.000 -0.016 0.000 1.228 497 F CB 0.506 39.581 39.000 0.124 0.000 1.042 497 F HN 0.568 nan 8.300 nan 0.000 0.557 498 E N 0.316 120.057 120.200 -0.765 0.000 2.049 498 E HA -0.242 4.109 4.350 0.003 0.000 0.198 498 E C 1.864 178.105 176.600 -0.598 0.000 1.007 498 E CA 1.777 57.405 56.400 -1.287 0.000 0.809 498 E CB -0.055 29.080 29.700 -0.943 0.000 0.749 498 E HN 0.454 nan 8.360 nan 0.000 0.450 499 H N -0.542 118.369 119.070 -0.264 0.000 2.389 499 H HA -0.028 4.529 4.556 0.003 0.000 0.299 499 H C 2.071 177.342 175.328 -0.095 0.000 1.081 499 H CA 1.140 57.093 56.048 -0.159 0.000 1.345 499 H CB -0.242 29.445 29.762 -0.125 0.000 1.393 499 H HN 0.312 nan 8.280 nan 0.000 0.520 500 A N 1.549 124.414 122.820 0.074 0.000 1.873 500 A HA -0.197 4.125 4.320 0.003 0.000 0.218 500 A C 2.747 180.459 177.584 0.213 0.000 1.193 500 A CA 2.145 54.293 52.037 0.184 0.000 0.629 500 A CB -0.996 18.190 19.000 0.309 0.000 0.826 500 A HN 0.442 nan 8.150 nan 0.000 0.447 501 A N -0.249 122.641 122.820 0.117 0.000 1.865 501 A HA 0.088 4.410 4.320 0.003 0.000 0.217 501 A C 2.559 180.197 177.584 0.091 0.000 1.191 501 A CA 2.545 54.660 52.037 0.130 0.000 0.623 501 A CB -1.212 17.843 19.000 0.092 0.000 0.826 501 A HN 1.238 nan 8.150 nan 0.000 0.444 502 A N -0.663 122.152 122.820 -0.009 0.000 1.940 502 A HA -0.192 4.130 4.320 0.003 0.000 0.219 502 A C 2.281 179.847 177.584 -0.030 0.000 1.176 502 A CA 2.050 54.077 52.037 -0.018 0.000 0.631 502 A CB -0.571 18.404 19.000 -0.042 0.000 0.814 502 A HN 0.704 nan 8.150 nan 0.000 0.446 503 M N -2.106 117.448 119.600 -0.077 0.000 2.279 503 M HA -0.041 4.440 4.480 0.003 0.000 0.264 503 M C 0.392 176.406 176.300 -0.475 0.000 1.062 503 M CA 1.625 56.743 55.300 -0.302 0.000 1.099 503 M CB -0.026 32.308 32.600 -0.443 0.000 1.394 503 M HN 0.300 nan 8.290 nan 0.000 0.426 504 F N 0.952 120.933 119.950 0.052 0.000 2.654 504 F HA 0.295 4.823 4.527 0.002 0.000 0.303 504 F C 0.272 176.102 175.800 0.050 0.000 1.099 504 F CA -0.237 57.800 58.000 0.062 0.000 1.270 504 F CB -0.042 39.008 39.000 0.083 0.000 1.024 504 F HN 0.201 nan 8.300 nan 0.000 0.548 505 E N 0.717 120.996 120.200 0.131 0.000 2.513 505 E HA -0.216 4.136 4.350 0.003 0.000 0.257 505 E C -0.555 176.109 176.600 0.106 0.000 1.098 505 E CA 0.120 56.577 56.400 0.095 0.000 0.752 505 E CB -1.665 28.085 29.700 0.084 0.000 1.324 505 E HN 0.373 nan 8.360 nan 0.000 0.403 506 L N -0.067 121.228 121.223 0.121 0.000 2.352 506 L HA 0.469 4.811 4.340 0.003 0.000 0.269 506 L C 0.713 177.623 176.870 0.066 0.000 1.034 506 L CA -0.941 53.958 54.840 0.098 0.000 0.806 506 L CB 0.960 43.091 42.059 0.120 0.000 1.244 506 L HN -0.103 nan 8.230 nan 0.000 0.447 507 K N 0.450 120.871 120.400 0.036 0.000 2.202 507 K HA 0.339 4.660 4.320 0.003 0.000 0.264 507 K C -1.364 175.219 176.600 -0.028 0.000 1.010 507 K CA -0.100 56.174 56.287 -0.021 0.000 0.940 507 K CB 0.776 33.262 32.500 -0.023 0.000 0.983 507 K HN 0.363 nan 8.250 nan 0.000 0.475 508 Y N 2.030 122.117 120.300 -0.354 0.000 2.433 508 Y HA 0.309 4.860 4.550 0.003 0.000 0.337 508 Y C -1.410 174.103 175.900 -0.644 0.000 1.026 508 Y CA -0.702 57.201 58.100 -0.328 0.000 1.037 508 Y CB 1.291 39.649 38.460 -0.171 0.000 1.245 508 Y HN 0.610 nan 8.280 nan 0.000 0.443 509 H N 5.201 123.758 119.070 -0.854 0.000 2.806 509 H HA 0.444 5.001 4.556 0.003 0.000 0.367 509 H C -0.969 173.862 175.328 -0.829 0.000 1.136 509 H CA -0.951 54.678 56.048 -0.698 0.000 1.178 509 H CB 2.500 32.018 29.762 -0.406 0.000 1.718 509 H HN 0.639 nan 8.280 nan 0.000 0.540 510 R N 3.381 123.633 120.500 -0.413 0.000 2.664 510 R HA 0.233 4.575 4.340 0.003 0.000 0.281 510 R C -2.594 173.652 176.300 -0.090 0.000 1.383 510 R CA -1.638 54.338 56.100 -0.205 0.000 1.563 510 R CB 0.361 30.627 30.300 -0.057 0.000 1.131 510 R HN 0.377 nan 8.270 nan 0.000 0.599 511 P HA 0.015 nan 4.420 nan 0.000 0.269 511 P C -0.291 176.962 177.300 -0.078 0.000 1.209 511 P CA -0.000 63.051 63.100 -0.081 0.000 0.776 511 P CB 1.111 32.778 31.700 -0.054 0.000 0.876 512 Q N 1.003 120.645 119.800 -0.264 0.000 2.352 512 Q HA 0.108 4.450 4.340 0.003 0.000 0.212 512 Q C 0.141 175.492 176.000 -1.082 0.000 0.888 512 Q CA 0.537 56.107 55.803 -0.388 0.000 0.934 512 Q CB 0.154 28.747 28.738 -0.241 0.000 1.093 512 Q HN 0.681 nan 8.270 nan 0.000 0.523 513 N N -2.737 115.154 118.700 -1.348 0.000 3.046 513 N HA 0.063 4.804 4.740 0.003 0.000 0.243 513 N C -0.451 174.542 175.510 -0.861 0.000 1.452 513 N CA -0.754 51.337 53.050 -1.597 0.000 0.882 513 N CB -0.429 37.648 38.487 -0.683 0.000 1.425 513 N HN -0.104 nan 8.380 nan 0.000 0.517 514 W N -0.134 121.023 121.300 -0.239 0.000 2.338 514 W HA -0.112 4.550 4.660 0.002 0.000 0.304 514 W C 1.928 178.475 176.519 0.048 0.000 1.212 514 W CA 0.811 58.228 57.345 0.120 0.000 1.264 514 W CB -0.197 29.383 29.460 0.201 0.000 1.142 514 W HN 0.561 nan 8.180 nan 0.000 0.512 515 Q N 0.468 120.377 119.800 0.183 0.000 2.061 515 Q HA -0.243 4.098 4.340 0.003 0.000 0.204 515 Q C 1.911 177.933 176.000 0.036 0.000 0.984 515 Q CA 1.895 57.758 55.803 0.100 0.000 0.846 515 Q CB -0.500 28.263 28.738 0.041 0.000 0.902 515 Q HN 0.453 nan 8.270 nan 0.000 0.421 516 E N 0.294 120.463 120.200 -0.051 0.000 2.150 516 E HA -0.176 4.176 4.350 0.003 0.000 0.193 516 E C 1.893 178.443 176.600 -0.085 0.000 0.985 516 E CA 0.604 56.948 56.400 -0.093 0.000 0.814 516 E CB -0.006 29.605 29.700 -0.148 0.000 0.752 516 E HN 0.168 nan 8.360 nan 0.000 0.466 517 L N 1.331 122.560 121.223 0.009 0.000 2.044 517 L HA -0.122 4.220 4.340 0.003 0.000 0.205 517 L C 1.819 178.743 176.870 0.089 0.000 1.075 517 L CA 1.781 56.639 54.840 0.031 0.000 0.747 517 L CB -0.102 42.097 42.059 0.232 0.000 0.903 517 L HN -0.032 nan 8.230 nan 0.000 0.435 518 E N -1.105 119.218 120.200 0.205 0.000 2.110 518 E HA -0.186 4.165 4.350 0.003 0.000 0.193 518 E C 1.896 178.585 176.600 0.149 0.000 0.988 518 E CA 1.708 58.265 56.400 0.261 0.000 0.804 518 E CB -0.144 29.726 29.700 0.284 0.000 0.745 518 E HN 0.539 nan 8.360 nan 0.000 0.458 519 T N 0.747 115.323 114.554 0.038 0.000 2.674 519 T HA -0.168 4.184 4.350 0.003 0.000 0.265 519 T C 2.039 176.634 174.700 -0.176 0.000 1.039 519 T CA 1.268 63.340 62.100 -0.048 0.000 1.150 519 T CB -0.329 68.491 68.868 -0.079 0.000 0.864 519 T HN 0.262 nan 8.240 nan 0.000 0.427 520 A N 0.828 123.443 122.820 -0.340 0.000 1.948 520 A HA -0.078 4.243 4.320 0.003 0.000 0.220 520 A C 2.004 179.296 177.584 -0.487 0.000 1.177 520 A CA 1.483 53.115 52.037 -0.674 0.000 0.636 520 A CB -1.034 17.547 19.000 -0.697 0.000 0.815 520 A HN 0.428 nan 8.150 nan 0.000 0.449 521 F N 0.025 119.786 119.950 -0.315 0.000 2.113 521 F HA -0.064 4.464 4.527 0.002 0.000 0.297 521 F C 2.789 178.407 175.800 -0.303 0.000 1.103 521 F CA 0.865 58.641 58.000 -0.372 0.000 1.248 521 F CB -0.705 38.181 39.000 -0.190 0.000 0.999 521 F HN 0.266 nan 8.300 nan 0.000 0.475 522 A N -0.161 122.729 122.820 0.118 0.000 1.865 522 A HA -0.304 4.018 4.320 0.003 0.000 0.217 522 A C 1.953 179.589 177.584 0.087 0.000 1.191 522 A CA 2.250 54.379 52.037 0.152 0.000 0.623 522 A CB -1.250 17.825 19.000 0.123 0.000 0.826 522 A HN 0.398 nan 8.150 nan 0.000 0.444 523 D N -0.386 120.008 120.400 -0.009 0.000 2.123 523 D HA -0.065 4.576 4.640 0.003 0.000 0.196 523 D C 1.983 178.285 176.300 0.004 0.000 0.992 523 D CA 1.826 55.826 54.000 0.000 0.000 0.833 523 D CB -0.231 40.550 40.800 -0.032 0.000 0.954 523 D HN 0.355 nan 8.370 nan 0.000 0.455 524 A N -0.150 122.602 122.820 -0.114 0.000 1.877 524 A HA -0.126 4.196 4.320 0.003 0.000 0.216 524 A C 2.085 179.643 177.584 -0.044 0.000 1.186 524 A CA 1.301 53.227 52.037 -0.184 0.000 0.620 524 A CB -1.439 17.275 19.000 -0.478 0.000 0.822 524 A HN 0.554 nan 8.150 nan 0.000 0.443 525 W N 0.575 121.951 121.300 0.127 0.000 2.961 525 W HA -0.022 4.640 4.660 0.002 0.000 0.240 525 W C 2.364 178.936 176.519 0.088 0.000 1.305 525 W CA 0.326 57.744 57.345 0.121 0.000 1.465 525 W CB 0.092 29.633 29.460 0.135 0.000 1.135 525 W HN 0.490 nan 8.180 nan 0.000 0.688 526 R N 0.624 121.281 120.500 0.261 0.000 2.046 526 R HA 0.006 4.348 4.340 0.003 0.000 0.223 526 R C 1.165 177.555 176.300 0.149 0.000 1.179 526 R CA 1.513 57.720 56.100 0.179 0.000 0.952 526 R CB -1.325 29.052 30.300 0.128 0.000 0.843 526 R HN -0.046 nan 8.270 nan 0.000 0.439 527 T N 0.093 114.722 114.554 0.125 0.000 2.918 527 T HA 0.431 4.783 4.350 0.003 0.000 0.283 527 T C -2.605 172.166 174.700 0.119 0.000 1.001 527 T CA -2.255 59.908 62.100 0.106 0.000 1.041 527 T CB 1.740 70.656 68.868 0.081 0.000 1.028 527 T HN 0.060 nan 8.240 nan 0.000 0.511 528 P HA 0.324 nan 4.420 nan 0.000 0.260 528 P C -0.345 177.006 177.300 0.086 0.000 1.651 528 P CA -0.061 63.102 63.100 0.104 0.000 1.139 528 P CB -0.075 31.678 31.700 0.088 0.000 1.756 529 T N -0.987 113.619 114.554 0.086 0.000 2.626 529 T HA 0.438 4.790 4.350 0.003 0.000 0.299 529 T C -0.479 174.258 174.700 0.062 0.000 1.181 529 T CA -0.658 61.483 62.100 0.069 0.000 1.053 529 T CB 0.705 69.610 68.868 0.062 0.000 1.566 529 T HN -0.112 nan 8.240 nan 0.000 0.486 530 T N 2.042 116.622 114.554 0.044 0.000 2.795 530 T HA 0.630 4.982 4.350 0.003 0.000 0.282 530 T C -0.640 174.067 174.700 0.011 0.000 0.980 530 T CA -0.313 61.801 62.100 0.024 0.000 1.012 530 T CB 1.019 69.895 68.868 0.015 0.000 0.936 530 T HN 0.675 nan 8.240 nan 0.000 0.457 531 T N 3.033 117.568 114.554 -0.032 0.000 2.770 531 T HA 0.399 4.751 4.350 0.003 0.000 0.283 531 T C 0.031 174.686 174.700 -0.075 0.000 0.988 531 T CA -0.521 61.545 62.100 -0.055 0.000 0.957 531 T CB 0.960 69.767 68.868 -0.101 0.000 0.930 531 T HN 0.317 nan 8.240 nan 0.000 0.443 532 V N 5.528 125.432 119.914 -0.017 0.000 2.455 532 V HA 0.334 4.455 4.120 0.003 0.000 0.273 532 V C 0.202 176.223 176.094 -0.121 0.000 1.045 532 V CA -0.399 61.898 62.300 -0.004 0.000 0.976 532 V CB 0.358 32.292 31.823 0.184 0.000 0.993 532 V HN 0.779 nan 8.190 nan 0.000 0.475 533 I N 4.820 125.277 120.570 -0.189 0.000 2.354 533 I HA 0.371 4.543 4.170 0.003 0.000 0.286 533 I C 0.228 176.240 176.117 -0.175 0.000 1.007 533 I CA -0.234 60.905 61.300 -0.268 0.000 1.167 533 I CB 1.412 39.169 38.000 -0.404 0.000 1.320 533 I HN 0.666 nan 8.210 nan 0.000 0.458 534 E N 7.742 127.846 120.200 -0.159 0.000 2.146 534 E HA 0.319 4.670 4.350 0.003 0.000 0.282 534 E C -0.920 175.693 176.600 0.023 0.000 0.989 534 E CA -0.660 55.751 56.400 0.019 0.000 0.799 534 E CB 1.175 31.042 29.700 0.278 0.000 1.088 534 E HN 0.459 nan 8.360 nan 0.000 0.397 535 M N 5.658 125.271 119.600 0.021 0.000 2.036 535 M HA 0.221 4.703 4.480 0.003 0.000 0.337 535 M C -1.251 175.071 176.300 0.037 0.000 1.012 535 M CA -0.742 54.560 55.300 0.004 0.000 0.962 535 M CB 1.308 33.865 32.600 -0.070 0.000 1.423 535 M HN 0.338 nan 8.290 nan 0.000 0.405 536 V N 5.746 125.715 119.914 0.092 0.000 2.488 536 V HA 0.395 4.517 4.120 0.003 0.000 0.277 536 V C 0.282 176.405 176.094 0.048 0.000 1.046 536 V CA -0.364 62.002 62.300 0.110 0.000 0.986 536 V CB 0.928 32.862 31.823 0.184 0.000 0.989 536 V HN 0.683 nan 8.190 nan 0.000 0.475 537 V N 2.215 122.146 119.914 0.029 0.000 3.156 537 V HA 0.625 4.746 4.120 0.003 0.000 0.310 537 V C -0.144 175.962 176.094 0.019 0.000 1.234 537 V CA -1.133 61.169 62.300 0.002 0.000 1.065 537 V CB 2.024 33.826 31.823 -0.036 0.000 1.088 537 V HN 0.696 nan 8.190 nan 0.000 0.451 538 N N 1.285 119.991 118.700 0.011 0.000 2.445 538 N HA 0.171 4.913 4.740 0.003 0.000 0.264 538 N C -0.226 175.293 175.510 0.014 0.000 1.227 538 N CA 0.334 53.394 53.050 0.016 0.000 0.963 538 N CB 1.082 39.577 38.487 0.014 0.000 1.188 538 N HN 1.012 nan 8.380 nan 0.000 0.491 539 D N -0.358 120.051 120.400 0.016 0.000 2.336 539 D HA -0.019 4.622 4.640 0.003 0.000 0.228 539 D C 0.677 176.985 176.300 0.013 0.000 1.120 539 D CA 0.288 54.297 54.000 0.015 0.000 0.839 539 D CB 0.007 40.816 40.800 0.015 0.000 0.932 539 D HN 0.587 nan 8.370 nan 0.000 0.509 540 T N -4.461 110.100 114.554 0.013 0.000 3.073 540 T HA 0.039 4.390 4.350 0.003 0.000 0.264 540 T C 1.066 175.774 174.700 0.012 0.000 0.893 540 T CA -0.222 61.885 62.100 0.012 0.000 0.863 540 T CB 0.236 69.111 68.868 0.012 0.000 1.247 540 T HN -0.216 nan 8.240 nan 0.000 0.546 541 D N 2.356 122.763 120.400 0.012 0.000 2.097 541 D HA 0.061 4.703 4.640 0.003 0.000 0.195 541 D C 2.305 178.614 176.300 0.015 0.000 0.989 541 D CA 1.789 55.797 54.000 0.014 0.000 0.827 541 D CB -0.791 40.017 40.800 0.014 0.000 0.966 541 D HN 0.518 nan 8.370 nan 0.000 0.456 542 G N 0.869 109.677 108.800 0.012 0.000 2.453 542 G HA2 -0.206 3.755 3.960 0.003 0.000 0.215 542 G HA3 -0.206 3.755 3.960 0.003 0.000 0.215 542 G C 1.736 176.644 174.900 0.013 0.000 1.201 542 G CA 1.698 46.807 45.100 0.015 0.000 0.784 542 G HN 0.397 nan 8.290 nan 0.000 0.545 543 A N 0.415 123.242 122.820 0.011 0.000 1.884 543 A HA -0.253 4.068 4.320 0.003 0.000 0.219 543 A C 2.356 179.946 177.584 0.009 0.000 1.197 543 A CA 2.695 54.737 52.037 0.009 0.000 0.637 543 A CB -0.770 18.235 19.000 0.009 0.000 0.827 543 A HN 0.459 nan 8.150 nan 0.000 0.450 544 Q N -0.560 119.246 119.800 0.010 0.000 2.077 544 Q HA -0.152 4.189 4.340 0.003 0.000 0.206 544 Q C 2.029 178.035 176.000 0.010 0.000 0.989 544 Q CA 2.829 58.638 55.803 0.010 0.000 0.853 544 Q CB -0.942 27.803 28.738 0.011 0.000 0.907 544 Q HN 0.610 nan 8.270 nan 0.000 0.418 545 T N 1.108 115.669 114.554 0.012 0.000 2.788 545 T HA -0.137 4.215 4.350 0.003 0.000 0.268 545 T C 1.573 176.276 174.700 0.006 0.000 1.044 545 T CA 1.100 63.206 62.100 0.011 0.000 1.139 545 T CB -0.384 68.494 68.868 0.018 0.000 0.867 545 T HN 0.258 nan 8.240 nan 0.000 0.454 546 L N 1.416 122.643 121.223 0.007 0.000 1.989 546 L HA -0.115 4.226 4.340 0.003 0.000 0.211 546 L C 2.414 179.286 176.870 0.003 0.000 1.071 546 L CA 1.812 56.654 54.840 0.003 0.000 0.749 546 L CB -0.939 41.121 42.059 0.002 0.000 0.890 546 L HN 0.237 nan 8.230 nan 0.000 0.431 547 Q N -1.090 118.714 119.800 0.005 0.000 2.124 547 Q HA -0.257 4.085 4.340 0.003 0.000 0.202 547 Q C 2.219 178.224 176.000 0.008 0.000 0.977 547 Q CA 2.003 57.811 55.803 0.008 0.000 0.850 547 Q CB -0.169 28.575 28.738 0.008 0.000 0.901 547 Q HN 0.677 nan 8.270 nan 0.000 0.429 548 Q N 0.212 120.015 119.800 0.005 0.000 2.046 548 Q HA -0.122 4.220 4.340 0.003 0.000 0.200 548 Q C 2.083 178.084 176.000 0.001 0.000 0.975 548 Q CA 0.999 56.803 55.803 0.000 0.000 0.836 548 Q CB -0.052 28.684 28.738 -0.002 0.000 0.896 548 Q HN 0.361 nan 8.270 nan 0.000 0.428 549 L N 0.307 121.531 121.223 0.001 0.000 2.201 549 L HA -0.174 4.168 4.340 0.003 0.000 0.212 549 L C 2.231 179.112 176.870 0.017 0.000 1.105 549 L CA 0.346 55.188 54.840 0.003 0.000 0.775 549 L CB -0.222 41.834 42.059 -0.005 0.000 0.913 549 L HN 0.265 nan 8.230 nan 0.000 0.440 550 L N -0.295 120.939 121.223 0.018 0.000 2.068 550 L HA -0.016 4.326 4.340 0.003 0.000 0.204 550 L C 2.625 179.524 176.870 0.049 0.000 1.076 550 L CA 1.883 56.739 54.840 0.026 0.000 0.753 550 L CB -0.678 41.390 42.059 0.014 0.000 0.910 550 L HN 0.075 nan 8.230 nan 0.000 0.439 551 A N -0.653 122.195 122.820 0.047 0.000 1.883 551 A HA -0.324 3.997 4.320 0.003 0.000 0.217 551 A C 2.347 179.985 177.584 0.089 0.000 1.186 551 A CA 2.093 54.175 52.037 0.075 0.000 0.624 551 A CB -0.923 18.099 19.000 0.037 0.000 0.822 551 A HN 0.700 nan 8.150 nan 0.000 0.444 552 Q N -0.445 119.376 119.800 0.036 0.000 2.045 552 Q HA -0.169 4.172 4.340 0.003 0.000 0.206 552 Q C 1.999 178.050 176.000 0.085 0.000 0.991 552 Q CA 2.356 58.176 55.803 0.029 0.000 0.851 552 Q CB -0.262 28.479 28.738 0.005 0.000 0.911 552 Q HN 0.398 nan 8.270 nan 0.000 0.418 553 V N 0.325 120.286 119.914 0.077 0.000 2.427 553 V HA -0.208 3.914 4.120 0.003 0.000 0.248 553 V C 2.178 178.336 176.094 0.107 0.000 1.051 553 V CA 1.832 64.185 62.300 0.089 0.000 1.048 553 V CB -0.408 31.468 31.823 0.090 0.000 0.666 553 V HN 0.336 nan 8.190 nan 0.000 0.456 554 S N -1.367 114.402 115.700 0.114 0.000 2.528 554 S HA -0.195 4.277 4.470 0.003 0.000 0.244 554 S C 1.407 176.043 174.600 0.061 0.000 0.982 554 S CA 1.152 59.409 58.200 0.095 0.000 0.953 554 S CB -0.388 62.873 63.200 0.103 0.000 0.754 554 S HN 0.747 nan 8.310 nan 0.000 0.529 555 H N -0.995 118.089 119.070 0.022 0.000 2.581 555 H HA 0.514 5.071 4.556 0.002 0.000 0.275 555 H C -0.237 175.097 175.328 0.010 0.000 1.126 555 H CA -0.264 55.793 56.048 0.015 0.000 1.097 555 H CB 0.351 30.120 29.762 0.012 0.000 1.626 555 H HN 0.162 nan 8.280 nan 0.000 0.565 556 L N 0.000 121.273 121.223 0.084 0.000 2.949 556 L HA 0.000 4.342 4.340 0.003 0.000 0.249 556 L CA 0.000 54.875 54.840 0.058 0.000 0.813 556 L CB 0.000 42.094 42.059 0.058 0.000 0.961 556 L HN 0.000 nan 8.230 nan 0.000 0.502