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 3dvo_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE XXXXVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.124 177.300 -0.293 0.000 1.155 2 P CA 0.000 62.786 63.100 -0.523 0.000 0.800 2 P CB 0.000 31.510 31.700 -0.316 0.000 0.726 3 F N 0.737 120.534 119.950 -0.255 0.000 2.069 3 F HA -0.031 4.495 4.527 -0.003 0.000 0.298 3 F C 0.843 176.581 175.800 -0.103 0.000 1.113 3 F CA 1.731 59.596 58.000 -0.224 0.000 1.214 3 F CB -0.303 38.598 39.000 -0.165 0.000 0.978 3 F HN 0.243 nan 8.300 nan 0.000 0.474 4 T N 1.425 115.965 114.554 -0.022 0.000 2.814 4 T HA 0.027 4.375 4.350 -0.003 0.000 0.297 4 T C -0.876 173.813 174.700 -0.018 0.000 0.956 4 T CA -0.196 61.876 62.100 -0.047 0.000 1.123 4 T CB -0.148 68.745 68.868 0.043 0.000 0.902 4 T HN 0.166 nan 8.240 nan 0.000 0.528 5 Y N 3.210 123.465 120.300 -0.074 0.000 2.903 5 Y HA 0.114 4.662 4.550 -0.003 0.000 0.338 5 Y C 0.700 176.603 175.900 0.004 0.000 1.265 5 Y CA 0.738 58.848 58.100 0.016 0.000 1.532 5 Y CB 0.387 38.822 38.460 -0.042 0.000 1.293 5 Y HN 0.557 nan 8.280 nan 0.000 0.609 6 S N 6.536 121.922 115.700 -0.523 0.000 2.779 6 S HA 0.332 4.801 4.470 -0.003 0.000 0.293 6 S C 0.558 174.900 174.600 -0.429 0.000 1.150 6 S CA -0.798 57.214 58.200 -0.314 0.000 1.057 6 S CB 0.170 63.238 63.200 -0.221 0.000 1.021 6 S HN 0.802 nan 8.310 nan 0.000 0.485 7 I N 3.605 124.061 120.570 -0.189 0.000 2.248 7 I HA -0.183 3.986 4.170 -0.003 0.000 0.248 7 I C 2.488 178.498 176.117 -0.177 0.000 1.107 7 I CA 1.759 62.961 61.300 -0.164 0.000 1.373 7 I CB -0.033 37.907 38.000 -0.100 0.000 1.055 7 I HN 0.782 nan 8.210 nan 0.000 0.418 8 E N 1.022 121.146 120.200 -0.126 0.000 2.051 8 E HA -0.176 4.172 4.350 -0.003 0.000 0.189 8 E C 2.324 178.881 176.600 -0.071 0.000 0.979 8 E CA 1.077 57.426 56.400 -0.084 0.000 0.803 8 E CB -0.097 29.565 29.700 -0.064 0.000 0.761 8 E HN 0.422 nan 8.360 nan 0.000 0.451 9 A N 0.373 123.138 122.820 -0.092 0.000 1.908 9 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 9 A C 2.408 180.015 177.584 0.039 0.000 1.181 9 A CA 2.188 54.191 52.037 -0.057 0.000 0.627 9 A CB -1.151 17.755 19.000 -0.157 0.000 0.818 9 A HN 0.375 nan 8.150 nan 0.000 0.445 10 T N -0.938 113.620 114.554 0.006 0.000 2.746 10 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 10 T C 2.054 176.781 174.700 0.045 0.000 1.039 10 T CA 1.444 63.542 62.100 -0.004 0.000 1.142 10 T CB -0.237 68.500 68.868 -0.220 0.000 0.866 10 T HN 0.534 nan 8.240 nan 0.000 0.444 11 R N 1.094 121.592 120.500 -0.003 0.000 2.096 11 R HA -0.059 4.280 4.340 -0.003 0.000 0.235 11 R C 1.338 177.676 176.300 0.063 0.000 1.127 11 R CA 1.223 57.352 56.100 0.049 0.000 0.968 11 R CB -0.123 30.181 30.300 0.005 0.000 0.861 11 R HN 0.265 nan 8.270 nan 0.000 0.440 12 N N 0.323 119.046 118.700 0.038 0.000 2.461 12 N HA 0.030 4.768 4.740 -0.003 0.000 0.188 12 N C -0.237 175.300 175.510 0.046 0.000 1.134 12 N CA 0.311 53.381 53.050 0.033 0.000 0.878 12 N CB 0.195 38.689 38.487 0.011 0.000 0.972 12 N HN 0.188 nan 8.380 nan 0.000 0.456 13 L N 1.042 122.307 121.223 0.070 0.000 2.331 13 L HA 0.310 4.648 4.340 -0.003 0.000 0.278 13 L C 0.760 177.661 176.870 0.053 0.000 1.106 13 L CA -0.666 54.217 54.840 0.072 0.000 0.824 13 L CB 0.754 42.871 42.059 0.098 0.000 1.142 13 L HN 0.026 nan 8.230 nan 0.000 0.443 14 A N 2.827 125.670 122.820 0.039 0.000 2.492 14 A HA 0.087 4.405 4.320 -0.003 0.000 0.236 14 A C 1.327 178.921 177.584 0.017 0.000 1.078 14 A CA 0.103 52.154 52.037 0.024 0.000 0.773 14 A CB 0.144 19.156 19.000 0.021 0.000 1.023 14 A HN 0.878 nan 8.150 nan 0.000 0.504 15 T N 0.725 115.279 114.554 0.000 0.000 2.833 15 T HA -0.139 4.209 4.350 -0.003 0.000 0.269 15 T C 1.902 176.603 174.700 0.003 0.000 1.054 15 T CA 2.139 64.229 62.100 -0.017 0.000 1.135 15 T CB -0.517 68.335 68.868 -0.026 0.000 0.869 15 T HN 1.001 nan 8.240 nan 0.000 0.466 16 T N 0.306 114.867 114.554 0.012 0.000 3.085 16 T HA 0.095 4.443 4.350 -0.003 0.000 0.263 16 T C 1.454 176.173 174.700 0.031 0.000 1.127 16 T CA 0.559 62.671 62.100 0.020 0.000 1.103 16 T CB -0.175 68.703 68.868 0.017 0.000 0.921 16 T HN 0.462 nan 8.240 nan 0.000 0.510 17 E N 0.361 120.583 120.200 0.036 0.000 2.472 17 E HA 0.147 4.496 4.350 -0.003 0.000 0.196 17 E C 0.548 177.183 176.600 0.058 0.000 1.033 17 E CA -0.364 56.066 56.400 0.051 0.000 0.886 17 E CB 0.332 30.067 29.700 0.058 0.000 0.944 17 E HN 0.373 nan 8.360 nan 0.000 0.492 18 R N 0.380 120.908 120.500 0.047 0.000 2.679 18 R HA 0.039 4.377 4.340 -0.003 0.000 0.268 18 R C 0.753 177.080 176.300 0.045 0.000 1.044 18 R CA -0.033 56.094 56.100 0.045 0.000 1.105 18 R CB 0.576 30.901 30.300 0.041 0.000 0.989 18 R HN 0.220 nan 8.270 nan 0.000 0.447 19 C N 1.620 120.925 119.300 0.009 0.000 2.468 19 C HA 0.132 4.591 4.460 -0.003 0.000 0.277 19 C C 0.997 176.037 174.990 0.083 0.000 1.400 19 C CA 0.051 59.080 59.018 0.017 0.000 1.770 19 C CB -0.319 27.378 27.740 -0.072 0.000 1.905 19 C HN 0.467 nan 8.230 nan 0.000 0.519 20 I N 1.985 122.631 120.570 0.127 0.000 2.382 20 I HA 0.282 4.450 4.170 -0.003 0.000 0.286 20 I C -0.627 175.644 176.117 0.257 0.000 1.002 20 I CA -0.085 61.353 61.300 0.230 0.000 1.135 20 I CB 0.782 38.944 38.000 0.269 0.000 1.288 20 I HN 0.210 nan 8.210 nan 0.000 0.448 21 Q N 4.017 123.950 119.800 0.222 0.000 2.303 21 Q HA 0.221 4.560 4.340 -0.003 0.000 0.257 21 Q C -0.487 175.601 176.000 0.146 0.000 0.941 21 Q CA -0.570 55.328 55.803 0.159 0.000 0.931 21 Q CB 2.069 30.860 28.738 0.089 0.000 1.215 21 Q HN 0.408 nan 8.270 nan 0.000 0.437 22 D N 3.194 123.647 120.400 0.088 0.000 2.339 22 D HA 0.115 4.754 4.640 -0.003 0.000 0.256 22 D C 0.455 176.628 176.300 -0.211 0.000 1.214 22 D CA -0.205 53.691 54.000 -0.173 0.000 0.877 22 D CB 0.416 41.112 40.800 -0.172 0.000 1.111 22 D HN 0.640 nan 8.370 nan 0.000 0.478 23 I N 0.885 121.264 120.570 -0.318 0.000 3.707 23 I HA 0.296 4.465 4.170 -0.003 0.000 0.330 23 I C 1.037 177.004 176.117 -0.251 0.000 1.572 23 I CA -0.678 60.495 61.300 -0.212 0.000 1.104 23 I CB 0.362 38.283 38.000 -0.132 0.000 1.240 23 I HN 0.061 nan 8.210 nan 0.000 0.475 24 R N 1.278 121.565 120.500 -0.356 0.000 2.193 24 R HA -0.010 4.329 4.340 -0.003 0.000 0.229 24 R C 0.942 177.139 176.300 -0.171 0.000 1.110 24 R CA 1.700 57.624 56.100 -0.295 0.000 0.988 24 R CB -0.343 29.747 30.300 -0.350 0.000 0.871 24 R HN 0.613 nan 8.270 nan 0.000 0.458 25 N N -0.774 117.842 118.700 -0.140 0.000 2.230 25 N HA 0.143 4.881 4.740 -0.003 0.000 0.202 25 N C -0.514 174.952 175.510 -0.073 0.000 1.119 25 N CA -0.141 52.855 53.050 -0.089 0.000 0.851 25 N CB 1.313 39.759 38.487 -0.068 0.000 0.990 25 N HN 0.040 nan 8.380 nan 0.000 0.497 26 A N 1.439 124.208 122.820 -0.084 0.000 3.453 26 A HA 0.331 4.649 4.320 -0.003 0.000 0.262 26 A C -2.667 174.877 177.584 -0.066 0.000 1.026 26 A CA -0.893 51.106 52.037 -0.063 0.000 0.938 26 A CB 0.127 19.095 19.000 -0.053 0.000 1.246 26 A HN -0.065 nan 8.150 nan 0.000 0.546 27 P HA 0.231 nan 4.420 nan 0.000 0.266 27 P C 0.016 177.288 177.300 -0.047 0.000 1.195 27 P CA 0.080 63.141 63.100 -0.066 0.000 0.768 27 P CB 0.855 32.519 31.700 -0.060 0.000 0.838 28 V N 3.960 123.849 119.914 -0.043 0.000 2.508 28 V HA 0.129 4.248 4.120 -0.003 0.000 0.281 28 V C 1.163 177.242 176.094 -0.026 0.000 1.041 28 V CA -0.422 61.861 62.300 -0.029 0.000 1.016 28 V CB 0.180 31.989 31.823 -0.023 0.000 0.984 28 V HN 0.530 nan 8.190 nan 0.000 0.478 29 R N 5.051 125.539 120.500 -0.020 0.000 2.583 29 R HA -0.050 4.288 4.340 -0.003 0.000 0.274 29 R C 0.725 177.016 176.300 -0.016 0.000 0.998 29 R CA 0.509 56.599 56.100 -0.018 0.000 1.081 29 R CB -0.086 30.206 30.300 -0.014 0.000 0.940 29 R HN 0.869 nan 8.270 nan 0.000 0.413 30 N N 1.388 120.078 118.700 -0.017 0.000 2.800 30 N HA -0.200 4.539 4.740 -0.003 0.000 0.250 30 N C -1.165 174.335 175.510 -0.015 0.000 1.078 30 N CA 1.332 54.373 53.050 -0.014 0.000 0.804 30 N CB -0.726 37.755 38.487 -0.010 0.000 1.135 30 N HN 0.659 nan 8.380 nan 0.000 0.565 31 R N -0.607 119.881 120.500 -0.020 0.000 2.686 31 R HA 0.410 4.748 4.340 -0.003 0.000 0.283 31 R C 0.929 177.211 176.300 -0.031 0.000 0.978 31 R CA -0.097 55.990 56.100 -0.022 0.000 0.897 31 R CB 1.190 31.478 30.300 -0.021 0.000 1.192 31 R HN 0.153 nan 8.270 nan 0.000 0.457 32 S N -0.608 115.073 115.700 -0.031 0.000 2.575 32 S HA -0.003 4.465 4.470 -0.003 0.000 0.215 32 S C 0.439 175.008 174.600 -0.052 0.000 0.966 32 S CA -0.342 57.835 58.200 -0.040 0.000 0.911 32 S CB 0.065 63.246 63.200 -0.032 0.000 0.780 32 S HN 0.580 nan 8.310 nan 0.000 0.514 33 T N 3.088 117.614 114.554 -0.047 0.000 2.891 33 T HA 0.024 4.372 4.350 -0.003 0.000 0.296 33 T C 0.783 175.422 174.700 -0.103 0.000 1.025 33 T CA 0.279 62.348 62.100 -0.051 0.000 1.149 33 T CB 0.591 69.439 68.868 -0.033 0.000 1.007 33 T HN 0.448 nan 8.240 nan 0.000 0.528 34 Q N 0.829 120.556 119.800 -0.122 0.000 2.390 34 Q HA 0.216 4.554 4.340 -0.003 0.000 0.216 34 Q C -0.358 175.285 176.000 -0.595 0.000 0.916 34 Q CA 0.651 56.252 55.803 -0.338 0.000 0.911 34 Q CB 0.547 29.101 28.738 -0.307 0.000 1.035 34 Q HN 0.666 nan 8.270 nan 0.000 0.541 35 F N 0.651 120.538 119.950 -0.104 0.000 2.547 35 F HA 0.361 4.887 4.527 -0.003 0.000 0.316 35 F C -0.212 175.586 175.800 -0.003 0.000 1.121 35 F CA -1.002 56.966 58.000 -0.054 0.000 0.911 35 F CB 1.744 40.752 39.000 0.013 0.000 1.179 35 F HN -0.237 nan 8.300 nan 0.000 0.443 36 Q N 3.081 122.989 119.800 0.180 0.000 2.235 36 Q HA 0.520 4.858 4.340 -0.003 0.000 0.250 36 Q C -0.895 175.207 176.000 0.171 0.000 0.909 36 Q CA -0.822 55.061 55.803 0.133 0.000 0.910 36 Q CB 2.197 30.981 28.738 0.076 0.000 1.223 36 Q HN 0.589 nan 8.270 nan 0.000 0.432 37 L N 1.946 123.251 121.223 0.137 0.000 2.295 37 L HA 0.322 4.660 4.340 -0.003 0.000 0.288 37 L C 0.205 177.136 176.870 0.101 0.000 1.079 37 L CA -0.614 54.307 54.840 0.135 0.000 0.830 37 L CB 0.541 42.671 42.059 0.118 0.000 1.200 37 L HN 0.618 nan 8.230 nan 0.000 0.438 38 A N 3.858 126.738 122.820 0.099 0.000 2.785 38 A HA 0.071 4.389 4.320 -0.003 0.000 0.294 38 A C 1.456 179.085 177.584 0.075 0.000 1.597 38 A CA -0.282 51.802 52.037 0.078 0.000 1.283 38 A CB 0.014 19.058 19.000 0.074 0.000 1.088 38 A HN 0.907 nan 8.150 nan 0.000 0.568 39 Q N 1.982 121.824 119.800 0.070 0.000 2.135 39 Q HA -0.281 4.057 4.340 -0.003 0.000 0.204 39 Q C 1.410 177.455 176.000 0.075 0.000 0.981 39 Q CA 2.150 57.997 55.803 0.073 0.000 0.856 39 Q CB -0.158 28.617 28.738 0.063 0.000 0.902 39 Q HN 0.863 nan 8.270 nan 0.000 0.425 40 Q N 0.111 119.948 119.800 0.062 0.000 2.079 40 Q HA -0.115 4.223 4.340 -0.003 0.000 0.200 40 Q C 1.967 178.013 176.000 0.077 0.000 0.974 40 Q CA 1.323 57.161 55.803 0.059 0.000 0.840 40 Q CB -0.024 28.738 28.738 0.040 0.000 0.898 40 Q HN 0.463 nan 8.270 nan 0.000 0.430 41 N N 0.641 119.386 118.700 0.076 0.000 2.094 41 N HA -0.161 4.578 4.740 -0.003 0.000 0.191 41 N C 1.674 177.258 175.510 0.123 0.000 1.023 41 N CA 1.474 54.578 53.050 0.090 0.000 0.857 41 N CB -0.187 38.344 38.487 0.074 0.000 1.013 41 N HN 0.274 nan 8.380 nan 0.000 0.426 42 M N 0.110 119.778 119.600 0.113 0.000 2.117 42 M HA -0.088 4.390 4.480 -0.003 0.000 0.262 42 M C 2.043 178.460 176.300 0.195 0.000 1.065 42 M CA 1.182 56.561 55.300 0.132 0.000 1.114 42 M CB -0.341 32.323 32.600 0.107 0.000 1.361 42 M HN 0.062 nan 8.290 nan 0.000 0.408 43 L N -0.172 121.168 121.223 0.196 0.000 2.046 43 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 43 L C 2.821 179.834 176.870 0.239 0.000 1.077 43 L CA 1.235 56.234 54.840 0.266 0.000 0.747 43 L CB -0.797 41.371 42.059 0.182 0.000 0.896 43 L HN 0.326 nan 8.230 nan 0.000 0.432 44 A N -1.155 121.764 122.820 0.166 0.000 1.930 44 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 44 A C 2.138 179.797 177.584 0.126 0.000 1.175 44 A CA 1.248 53.362 52.037 0.128 0.000 0.627 44 A CB -0.718 18.338 19.000 0.093 0.000 0.815 44 A HN 0.462 nan 8.150 nan 0.000 0.443 45 Y N 0.780 121.094 120.300 0.025 0.000 2.133 45 Y HA -0.146 4.402 4.550 -0.003 0.000 0.287 45 Y C 2.652 178.516 175.900 -0.061 0.000 1.134 45 Y CA 2.409 60.495 58.100 -0.023 0.000 1.133 45 Y CB -0.307 38.133 38.460 -0.034 0.000 0.987 45 Y HN 0.286 nan 8.280 nan 0.000 0.502 46 T N -0.449 114.161 114.554 0.093 0.000 2.896 46 T HA -0.045 4.303 4.350 -0.003 0.000 0.263 46 T C 0.606 175.084 174.700 -0.370 0.000 1.050 46 T CA 1.187 63.170 62.100 -0.195 0.000 1.140 46 T CB -0.242 68.441 68.868 -0.309 0.000 0.877 46 T HN 0.188 nan 8.240 nan 0.000 0.457 47 F N 0.532 120.569 119.950 0.145 0.000 2.698 47 F HA 0.436 4.962 4.527 -0.002 0.000 0.304 47 F C 1.938 177.771 175.800 0.056 0.000 1.108 47 F CA -1.134 56.940 58.000 0.122 0.000 1.263 47 F CB -0.232 38.841 39.000 0.123 0.000 1.013 47 F HN 0.118 nan 8.300 nan 0.000 0.532 48 G N 0.599 109.478 108.800 0.131 0.000 2.462 48 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.220 48 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.220 48 G C 1.171 176.103 174.900 0.054 0.000 1.121 48 G CA 1.137 46.277 45.100 0.067 0.000 0.758 48 G HN 0.541 nan 8.290 nan 0.000 0.559 49 E N -1.129 119.107 120.200 0.060 0.000 2.714 49 E HA 0.371 4.720 4.350 -0.003 0.000 0.219 49 E C -0.683 175.968 176.600 0.086 0.000 0.979 49 E CA -0.237 56.194 56.400 0.051 0.000 1.092 49 E CB 0.970 30.678 29.700 0.013 0.000 1.049 49 E HN 0.122 nan 8.360 nan 0.000 0.487 50 V N 2.448 122.456 119.914 0.156 0.000 2.569 50 V HA 0.293 4.411 4.120 -0.003 0.000 0.301 50 V C -0.976 175.275 176.094 0.261 0.000 1.044 50 V CA -0.838 61.577 62.300 0.191 0.000 0.874 50 V CB 1.860 33.791 31.823 0.180 0.000 1.002 50 V HN 0.223 nan 8.190 nan 0.000 0.424 51 I N 6.608 127.294 120.570 0.192 0.000 2.330 51 I HA 0.438 4.607 4.170 -0.003 0.000 0.289 51 I C -2.433 173.823 176.117 0.230 0.000 1.001 51 I CA -3.164 58.241 61.300 0.176 0.000 1.193 51 I CB 1.493 39.589 38.000 0.159 0.000 1.345 51 I HN 0.353 nan 8.210 nan 0.000 0.461 52 P HA 0.242 nan 4.420 nan 0.000 0.265 52 P C 0.934 178.330 177.300 0.159 0.000 1.193 52 P CA 0.623 63.817 63.100 0.157 0.000 0.765 52 P CB 0.739 32.562 31.700 0.205 0.000 0.823 53 G N 1.518 110.354 108.800 0.060 0.000 2.234 53 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.235 53 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.235 53 G C 0.324 175.018 174.900 -0.344 0.000 0.997 53 G CA -0.265 44.774 45.100 -0.100 0.000 0.623 53 G HN 0.463 nan 8.290 nan 0.000 0.514 54 F N 1.317 121.358 119.950 0.153 0.000 2.815 54 F HA 0.750 5.275 4.527 -0.003 0.000 0.335 54 F C 1.146 177.000 175.800 0.090 0.000 1.179 54 F CA 0.279 58.368 58.000 0.148 0.000 1.204 54 F CB 0.636 39.716 39.000 0.132 0.000 1.050 54 F HN 0.479 nan 8.300 nan 0.000 0.510 55 A N -0.140 122.774 122.820 0.157 0.000 3.907 55 A HA 0.711 5.029 4.320 -0.003 0.000 0.166 55 A C 0.327 177.935 177.584 0.039 0.000 0.948 55 A CA 0.044 52.137 52.037 0.093 0.000 1.077 55 A CB -0.301 18.734 19.000 0.059 0.000 1.553 55 A HN 0.080 nan 8.150 nan 0.000 0.740 56 S N -0.532 115.172 115.700 0.006 0.000 2.585 56 S HA 0.434 4.903 4.470 -0.003 0.000 0.273 56 S C 1.098 175.691 174.600 -0.013 0.000 1.339 56 S CA 0.127 58.325 58.200 -0.004 0.000 1.028 56 S CB 1.146 64.341 63.200 -0.009 0.000 0.906 56 S HN 1.736 nan 8.310 nan 0.000 0.528 57 A N 2.807 125.618 122.820 -0.015 0.000 1.972 57 A HA 0.118 4.437 4.320 -0.003 0.000 0.219 57 A C 2.196 179.775 177.584 -0.008 0.000 1.169 57 A CA 1.662 53.686 52.037 -0.021 0.000 0.635 57 A CB -1.769 17.217 19.000 -0.024 0.000 0.810 57 A HN 1.173 nan 8.150 nan 0.000 0.446 58 G N 0.231 109.031 108.800 0.000 0.000 2.446 58 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 58 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 58 G C 1.516 176.424 174.900 0.012 0.000 1.168 58 G CA 1.225 46.334 45.100 0.015 0.000 0.771 58 G HN 0.502 nan 8.290 nan 0.000 0.551 59 I N 0.885 121.434 120.570 -0.036 0.000 2.252 59 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 59 I C 2.474 178.586 176.117 -0.008 0.000 1.102 59 I CA 0.769 62.016 61.300 -0.088 0.000 1.385 59 I CB -0.304 37.545 38.000 -0.252 0.000 1.064 59 I HN 0.049 nan 8.210 nan 0.000 0.414 60 N N 1.252 119.949 118.700 -0.006 0.000 2.104 60 N HA -0.132 4.607 4.740 -0.003 0.000 0.190 60 N C 1.707 177.232 175.510 0.024 0.000 1.024 60 N CA 1.751 54.805 53.050 0.008 0.000 0.853 60 N CB -0.599 37.877 38.487 -0.018 0.000 1.008 60 N HN 0.419 nan 8.380 nan 0.000 0.424 61 G N -0.511 108.304 108.800 0.025 0.000 3.189 61 G HA2 0.145 4.103 3.960 -0.003 0.000 0.225 61 G HA3 0.145 4.103 3.960 -0.003 0.000 0.225 61 G C 0.447 175.385 174.900 0.063 0.000 1.159 61 G CA -0.402 44.719 45.100 0.036 0.000 0.763 61 G HN 0.160 nan 8.290 nan 0.000 0.549 62 M N 1.099 120.749 119.600 0.084 0.000 2.240 62 M HA 0.204 4.682 4.480 -0.003 0.000 0.333 62 M C -0.226 176.166 176.300 0.154 0.000 1.110 62 M CA -0.457 54.915 55.300 0.120 0.000 1.173 62 M CB 0.733 33.423 32.600 0.150 0.000 1.458 62 M HN 0.062 nan 8.290 nan 0.000 0.458 63 D N 1.843 122.331 120.400 0.146 0.000 2.450 63 D HA -0.098 4.541 4.640 -0.003 0.000 0.247 63 D C 0.335 176.777 176.300 0.237 0.000 1.162 63 D CA 0.411 54.505 54.000 0.158 0.000 0.879 63 D CB 0.477 41.344 40.800 0.112 0.000 1.163 63 D HN 0.528 nan 8.370 nan 0.000 0.472 64 Y N 4.104 124.455 120.300 0.084 0.000 2.352 64 Y HA -0.077 4.472 4.550 -0.003 0.000 0.292 64 Y C 1.827 177.787 175.900 0.099 0.000 1.136 64 Y CA 1.260 59.426 58.100 0.109 0.000 1.227 64 Y CB 0.006 38.530 38.460 0.105 0.000 0.991 64 Y HN 0.491 nan 8.280 nan 0.000 0.545 65 R N -0.261 120.287 120.500 0.080 0.000 2.096 65 R HA -0.157 4.182 4.340 -0.003 0.000 0.235 65 R C 1.645 177.949 176.300 0.008 0.000 1.127 65 R CA 1.584 57.663 56.100 -0.034 0.000 0.968 65 R CB -0.230 30.059 30.300 -0.018 0.000 0.861 65 R HN 0.312 nan 8.270 nan 0.000 0.440 66 D N -0.174 120.276 120.400 0.084 0.000 2.234 66 D HA -0.068 4.571 4.640 -0.003 0.000 0.205 66 D C 1.907 178.322 176.300 0.191 0.000 0.962 66 D CA 0.785 54.851 54.000 0.110 0.000 0.855 66 D CB 0.083 40.958 40.800 0.125 0.000 0.951 66 D HN 0.027 nan 8.370 nan 0.000 0.500 67 V N 1.624 121.698 119.914 0.266 0.000 2.283 67 V HA -0.176 3.942 4.120 -0.003 0.000 0.243 67 V C 2.389 178.699 176.094 0.360 0.000 1.039 67 V CA 0.886 63.458 62.300 0.453 0.000 1.016 67 V CB -0.181 31.921 31.823 0.466 0.000 0.650 67 V HN 0.164 nan 8.190 nan 0.000 0.449 68 I N 1.334 121.943 120.570 0.065 0.000 2.567 68 I HA -0.118 4.050 4.170 -0.003 0.000 0.257 68 I C 2.305 178.467 176.117 0.076 0.000 1.184 68 I CA 1.836 63.145 61.300 0.014 0.000 1.451 68 I CB -1.680 36.201 38.000 -0.198 0.000 1.089 68 I HN 0.429 nan 8.210 nan 0.000 0.441 69 G N 0.018 108.853 108.800 0.059 0.000 2.939 69 G HA2 -0.125 3.834 3.960 -0.003 0.000 0.210 69 G HA3 -0.125 3.834 3.960 -0.003 0.000 0.210 69 G C 1.739 176.656 174.900 0.029 0.000 1.160 69 G CA -0.088 45.032 45.100 0.033 0.000 0.770 69 G HN 0.173 nan 8.290 nan 0.000 0.543 70 R N 1.528 122.053 120.500 0.042 0.000 2.073 70 R HA 0.027 4.365 4.340 -0.003 0.000 0.234 70 R C -0.197 176.048 176.300 -0.091 0.000 1.134 70 R CA 1.050 57.082 56.100 -0.113 0.000 0.952 70 R CB -1.287 28.795 30.300 -0.364 0.000 0.850 70 R HN 0.248 nan 8.270 nan 0.000 0.433 71 P HA -0.164 nan 4.420 nan 0.000 0.214 71 P C 1.351 178.675 177.300 0.039 0.000 1.163 71 P CA 1.358 64.489 63.100 0.052 0.000 0.889 71 P CB -0.082 31.717 31.700 0.165 0.000 0.790 72 V N -0.135 119.808 119.914 0.048 0.000 2.407 72 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 72 V C 2.487 178.591 176.094 0.017 0.000 1.055 72 V CA 1.890 64.216 62.300 0.044 0.000 1.049 72 V CB -1.100 30.751 31.823 0.047 0.000 0.662 72 V HN 0.213 nan 8.190 nan 0.000 0.455 73 E N 0.293 120.486 120.200 -0.013 0.000 2.051 73 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 73 E C 2.083 178.638 176.600 -0.074 0.000 0.991 73 E CA 1.489 57.861 56.400 -0.047 0.000 0.799 73 E CB -0.071 29.589 29.700 -0.067 0.000 0.748 73 E HN 0.575 nan 8.360 nan 0.000 0.449 74 N N 0.423 119.097 118.700 -0.042 0.000 2.166 74 N HA -0.153 4.585 4.740 -0.003 0.000 0.186 74 N C 1.531 177.021 175.510 -0.033 0.000 1.019 74 N CA 1.263 54.334 53.050 0.035 0.000 0.856 74 N CB -0.402 38.165 38.487 0.133 0.000 0.993 74 N HN 0.240 nan 8.380 nan 0.000 0.426 75 A N 0.496 123.288 122.820 -0.047 0.000 1.873 75 A HA -0.041 4.278 4.320 -0.003 0.000 0.215 75 A C 2.463 179.969 177.584 -0.129 0.000 1.186 75 A CA 1.103 53.105 52.037 -0.058 0.000 0.616 75 A CB -0.745 18.268 19.000 0.023 0.000 0.823 75 A HN 0.091 nan 8.150 nan 0.000 0.442 76 V N 0.130 120.005 119.914 -0.065 0.000 2.392 76 V HA -0.238 3.881 4.120 -0.003 0.000 0.249 76 V C 2.724 178.654 176.094 -0.274 0.000 1.059 76 V CA 2.457 64.717 62.300 -0.067 0.000 1.051 76 V CB -1.232 30.631 31.823 0.067 0.000 0.658 76 V HN 0.629 nan 8.190 nan 0.000 0.455 77 T N -0.680 113.692 114.554 -0.302 0.000 2.737 77 T HA -0.224 4.125 4.350 -0.003 0.000 0.265 77 T C 1.877 176.313 174.700 -0.439 0.000 1.038 77 T CA 1.686 63.505 62.100 -0.468 0.000 1.144 77 T CB -0.203 68.155 68.868 -0.851 0.000 0.866 77 T HN 0.629 nan 8.240 nan 0.000 0.434 78 E N 0.679 120.704 120.200 -0.292 0.000 2.077 78 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 78 E C 2.477 178.935 176.600 -0.237 0.000 0.989 78 E CA 1.178 57.492 56.400 -0.144 0.000 0.800 78 E CB -0.456 29.234 29.700 -0.017 0.000 0.746 78 E HN 0.513 nan 8.360 nan 0.000 0.452 79 G N -0.038 108.428 108.800 -0.556 0.000 2.446 79 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.217 79 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.217 79 G C 1.623 176.116 174.900 -0.678 0.000 1.168 79 G CA 1.376 45.823 45.100 -1.090 0.000 0.771 79 G HN 0.280 nan 8.290 nan 0.000 0.551 80 T N -0.164 114.079 114.554 -0.518 0.000 2.777 80 T HA -0.108 4.241 4.350 -0.003 0.000 0.266 80 T C 2.040 176.625 174.700 -0.191 0.000 1.040 80 T CA 1.565 63.541 62.100 -0.207 0.000 1.141 80 T CB -0.332 68.453 68.868 -0.137 0.000 0.868 80 T HN 0.594 nan 8.240 nan 0.000 0.444 81 H N 0.307 119.167 119.070 -0.350 0.000 2.353 81 H HA -0.037 4.518 4.556 -0.003 0.000 0.300 81 H C 1.647 176.711 175.328 -0.440 0.000 1.090 81 H CA 1.583 57.391 56.048 -0.402 0.000 1.327 81 H CB -0.364 29.088 29.762 -0.517 0.000 1.383 81 H HN 0.309 nan 8.280 nan 0.000 0.508 82 F N -1.222 118.405 119.950 -0.539 0.000 2.335 82 F HA 0.104 4.630 4.527 -0.003 0.000 0.296 82 F C 0.993 176.255 175.800 -0.897 0.000 1.091 82 F CA 0.600 58.075 58.000 -0.874 0.000 1.399 82 F CB 0.080 38.360 39.000 -1.201 0.000 1.067 82 F HN 0.159 nan 8.300 nan 0.000 0.520 83 F N -1.392 118.587 119.950 0.048 0.000 2.729 83 F HA 0.288 4.813 4.527 -0.003 0.000 0.315 83 F C 1.060 176.882 175.800 0.037 0.000 1.102 83 F CA -0.762 57.281 58.000 0.071 0.000 1.204 83 F CB -0.152 38.910 39.000 0.103 0.000 1.052 83 F HN -0.351 nan 8.300 nan 0.000 0.551 84 R N 0.373 120.923 120.500 0.083 0.000 3.657 84 R HA -0.308 4.030 4.340 -0.003 0.000 0.533 84 R C 0.616 176.982 176.300 0.110 0.000 0.241 84 R CA 1.769 57.902 56.100 0.055 0.000 1.659 84 R CB -1.590 28.728 30.300 0.030 0.000 0.920 84 R HN 0.124 nan 8.270 nan 0.000 0.599 85 D N 1.241 121.694 120.400 0.087 0.000 2.351 85 D HA -0.046 4.592 4.640 -0.003 0.000 0.216 85 D C 1.196 177.559 176.300 0.105 0.000 0.968 85 D CA 1.102 55.150 54.000 0.080 0.000 0.899 85 D CB -0.333 40.501 40.800 0.056 0.000 0.907 85 D HN 0.273 nan 8.370 nan 0.000 0.514 86 D N -0.736 119.761 120.400 0.162 0.000 2.249 86 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 86 D C 0.414 176.804 176.300 0.149 0.000 0.962 86 D CA -0.062 54.056 54.000 0.197 0.000 0.860 86 D CB -0.165 40.810 40.800 0.292 0.000 0.955 86 D HN 0.152 nan 8.370 nan 0.000 0.505 87 F N 1.985 121.864 119.950 -0.119 0.000 2.557 87 F HA 0.309 4.835 4.527 -0.003 0.000 0.384 87 F C 0.570 176.225 175.800 -0.242 0.000 1.057 87 F CA -0.005 57.708 58.000 -0.478 0.000 1.169 87 F CB -0.018 38.798 39.000 -0.306 0.000 1.070 87 F HN -0.180 nan 8.300 nan 0.000 0.554 88 R N 5.335 125.363 120.500 -0.786 0.000 2.522 88 R HA 0.724 5.062 4.340 -0.003 0.000 0.283 88 R C -1.943 174.061 176.300 -0.493 0.000 1.074 88 R CA -0.275 55.517 56.100 -0.513 0.000 0.925 88 R CB 0.547 30.763 30.300 -0.139 0.000 1.205 88 R HN 1.252 nan 8.270 nan 0.000 0.436 89 V N -1.271 118.342 119.914 -0.501 0.000 2.962 89 V HA 0.703 4.821 4.120 -0.003 0.000 0.313 89 V C -0.586 175.424 176.094 -0.141 0.000 1.099 89 V CA -1.093 61.057 62.300 -0.251 0.000 0.971 89 V CB 2.439 34.128 31.823 -0.223 0.000 1.028 89 V HN 0.883 nan 8.190 nan 0.000 0.430 90 D N 1.922 122.278 120.400 -0.072 0.000 2.304 90 D HA 0.186 4.824 4.640 -0.003 0.000 0.247 90 D C 1.444 177.725 176.300 -0.032 0.000 1.089 90 D CA 0.645 54.618 54.000 -0.046 0.000 0.910 90 D CB 2.249 43.033 40.800 -0.027 0.000 1.199 90 D HN 0.941 nan 8.370 nan 0.000 0.426 91 S N 3.117 118.802 115.700 -0.024 0.000 2.419 91 S HA -0.205 4.264 4.470 -0.003 0.000 0.235 91 S C 1.331 175.930 174.600 -0.001 0.000 1.019 91 S CA 0.784 58.977 58.200 -0.012 0.000 0.982 91 S CB -0.096 63.098 63.200 -0.010 0.000 0.789 91 S HN 0.467 nan 8.310 nan 0.000 0.490 92 N N 2.227 120.927 118.700 -0.001 0.000 2.309 92 N HA 0.179 4.917 4.740 -0.003 0.000 0.182 92 N C 1.801 177.320 175.510 0.014 0.000 1.018 92 N CA 1.173 54.228 53.050 0.008 0.000 0.876 92 N CB -0.740 37.751 38.487 0.007 0.000 0.972 92 N HN 0.631 nan 8.380 nan 0.000 0.434 93 A N 1.234 124.061 122.820 0.012 0.000 1.854 93 A HA -0.076 4.242 4.320 -0.003 0.000 0.214 93 A C 2.067 179.670 177.584 0.032 0.000 1.192 93 A CA 1.133 53.183 52.037 0.023 0.000 0.611 93 A CB -0.295 18.718 19.000 0.020 0.000 0.832 93 A HN 0.184 nan 8.150 nan 0.000 0.442 94 K N -0.073 120.343 120.400 0.026 0.000 2.103 94 K HA -0.112 4.207 4.320 -0.003 0.000 0.207 94 K C 2.225 178.844 176.600 0.032 0.000 1.048 94 K CA 1.160 57.467 56.287 0.033 0.000 0.930 94 K CB -0.321 32.193 32.500 0.023 0.000 0.716 94 K HN 0.454 nan 8.250 nan 0.000 0.444 95 A N 1.915 124.750 122.820 0.026 0.000 1.898 95 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 95 A C 2.066 179.673 177.584 0.040 0.000 1.181 95 A CA 1.805 53.859 52.037 0.028 0.000 0.620 95 A CB -0.341 18.673 19.000 0.024 0.000 0.819 95 A HN 0.169 nan 8.150 nan 0.000 0.442 96 K N 0.095 120.519 120.400 0.040 0.000 2.032 96 K HA -0.081 4.238 4.320 -0.003 0.000 0.209 96 K C 1.531 178.162 176.600 0.051 0.000 1.048 96 K CA 2.259 58.573 56.287 0.045 0.000 0.927 96 K CB -0.829 31.695 32.500 0.039 0.000 0.712 96 K HN 0.177 nan 8.250 nan 0.000 0.441 97 V N 0.843 120.789 119.914 0.052 0.000 2.591 97 V HA -0.046 4.072 4.120 -0.003 0.000 0.249 97 V C 2.362 178.495 176.094 0.065 0.000 1.053 97 V CA 1.567 63.903 62.300 0.059 0.000 1.068 97 V CB -0.610 31.252 31.823 0.065 0.000 0.689 97 V HN 0.503 nan 8.190 nan 0.000 0.462 98 A N 0.630 123.486 122.820 0.060 0.000 1.968 98 A HA -0.001 4.318 4.320 -0.003 0.000 0.217 98 A C 2.381 180.019 177.584 0.089 0.000 1.169 98 A CA 1.672 53.745 52.037 0.061 0.000 0.638 98 A CB -0.985 18.034 19.000 0.032 0.000 0.812 98 A HN 0.495 nan 8.150 nan 0.000 0.446 99 G N -0.089 108.766 108.800 0.092 0.000 2.421 99 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.216 99 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.216 99 G C 1.147 176.116 174.900 0.116 0.000 1.171 99 G CA 1.226 46.407 45.100 0.135 0.000 0.775 99 G HN 0.433 nan 8.290 nan 0.000 0.543 100 D N 0.501 120.940 120.400 0.066 0.000 2.117 100 D HA -0.046 4.592 4.640 -0.003 0.000 0.198 100 D C 2.534 178.827 176.300 -0.011 0.000 0.982 100 D CA 0.391 54.402 54.000 0.019 0.000 0.828 100 D CB -0.207 40.607 40.800 0.023 0.000 0.967 100 D HN 0.345 nan 8.370 nan 0.000 0.464 101 I N 0.316 120.906 120.570 0.033 0.000 2.163 101 I HA -0.272 3.897 4.170 -0.003 0.000 0.243 101 I C 2.186 178.303 176.117 0.000 0.000 1.085 101 I CA 0.636 61.954 61.300 0.029 0.000 1.347 101 I CB -0.183 37.876 38.000 0.098 0.000 1.044 101 I HN -0.067 nan 8.210 nan 0.000 0.408 102 F N 1.838 121.709 119.950 -0.130 0.000 2.091 102 F HA -0.296 4.229 4.527 -0.003 0.000 0.299 102 F C 2.503 178.095 175.800 -0.347 0.000 1.103 102 F CA 2.231 60.116 58.000 -0.192 0.000 1.228 102 F CB -0.605 38.336 39.000 -0.099 0.000 0.984 102 F HN 0.126 nan 8.300 nan 0.000 0.477 103 E N 0.116 120.031 120.200 -0.475 0.000 2.072 103 E HA -0.189 4.160 4.350 -0.003 0.000 0.191 103 E C 2.400 178.571 176.600 -0.715 0.000 0.985 103 E CA 1.600 57.457 56.400 -0.904 0.000 0.801 103 E CB -0.277 29.173 29.700 -0.417 0.000 0.750 103 E HN 0.539 nan 8.360 nan 0.000 0.452 104 I N 0.420 120.767 120.570 -0.372 0.000 2.202 104 I HA -0.249 3.920 4.170 -0.003 0.000 0.242 104 I C 2.407 178.352 176.117 -0.288 0.000 1.091 104 I CA 0.683 61.819 61.300 -0.273 0.000 1.368 104 I CB -0.134 37.772 38.000 -0.157 0.000 1.058 104 I HN 0.033 nan 8.210 nan 0.000 0.410 105 V N 0.134 119.874 119.914 -0.290 0.000 2.295 105 V HA -0.264 3.855 4.120 -0.003 0.000 0.246 105 V C 2.508 178.491 176.094 -0.186 0.000 1.049 105 V CA 2.211 64.342 62.300 -0.282 0.000 1.024 105 V CB -0.729 30.873 31.823 -0.368 0.000 0.648 105 V HN 0.378 nan 8.190 nan 0.000 0.447 106 S N 1.063 116.606 115.700 -0.262 0.000 2.382 106 S HA -0.192 4.276 4.470 -0.003 0.000 0.228 106 S C 2.173 176.680 174.600 -0.155 0.000 1.027 106 S CA 1.710 59.818 58.200 -0.153 0.000 0.991 106 S CB -0.408 62.596 63.200 -0.326 0.000 0.823 106 S HN 0.815 nan 8.310 nan 0.000 0.469 107 S N 2.150 117.675 115.700 -0.291 0.000 2.428 107 S HA 0.156 4.625 4.470 -0.003 0.000 0.230 107 S C 2.013 176.611 174.600 -0.003 0.000 1.014 107 S CA 0.633 58.764 58.200 -0.114 0.000 0.957 107 S CB -0.487 62.636 63.200 -0.127 0.000 0.784 107 S HN 0.509 nan 8.310 nan 0.000 0.499 108 A N 1.928 124.714 122.820 -0.056 0.000 1.902 108 A HA 0.044 4.362 4.320 -0.003 0.000 0.217 108 A C 2.378 180.015 177.584 0.087 0.000 1.181 108 A CA 1.653 53.685 52.037 -0.008 0.000 0.623 108 A CB -1.159 17.780 19.000 -0.101 0.000 0.818 108 A HN 0.412 nan 8.150 nan 0.000 0.443 109 V N 0.065 120.030 119.914 0.086 0.000 2.255 109 V HA -0.349 3.769 4.120 -0.003 0.000 0.247 109 V C 2.650 178.860 176.094 0.194 0.000 1.051 109 V CA 2.404 64.829 62.300 0.207 0.000 1.018 109 V CB -0.780 31.146 31.823 0.171 0.000 0.641 109 V HN 0.593 nan 8.190 nan 0.000 0.445 110 M N -1.255 118.389 119.600 0.073 0.000 2.279 110 M HA -0.188 4.290 4.480 -0.003 0.000 0.264 110 M C 2.125 178.542 176.300 0.195 0.000 1.062 110 M CA 1.811 57.109 55.300 -0.003 0.000 1.099 110 M CB -0.417 31.943 32.600 -0.400 0.000 1.394 110 M HN 0.632 nan 8.290 nan 0.000 0.426 111 W N 2.085 123.392 121.300 0.012 0.000 2.379 111 W HA -0.180 4.479 4.660 -0.002 0.000 0.307 111 W C 1.550 178.076 176.519 0.012 0.000 1.200 111 W CA 1.626 58.996 57.345 0.043 0.000 1.297 111 W CB -0.562 28.898 29.460 0.001 0.000 1.140 111 W HN 0.262 nan 8.180 nan 0.000 0.507 112 N N 0.392 119.153 118.700 0.101 0.000 2.166 112 N HA -0.156 4.583 4.740 -0.003 0.000 0.186 112 N C 1.820 177.239 175.510 -0.151 0.000 1.019 112 N CA 2.055 54.938 53.050 -0.279 0.000 0.856 112 N CB -1.165 36.695 38.487 -1.045 0.000 0.993 112 N HN 0.068 nan 8.380 nan 0.000 0.426 113 C N 0.607 119.979 119.300 0.121 0.000 2.413 113 C HA -0.024 4.434 4.460 -0.003 0.000 0.276 113 C C 2.822 178.023 174.990 0.352 0.000 1.248 113 C CA 0.697 59.901 59.018 0.310 0.000 1.742 113 C CB -1.294 26.491 27.740 0.075 0.000 2.017 113 C HN 0.491 nan 8.230 nan 0.000 0.481 114 A N 0.617 123.578 122.820 0.233 0.000 1.877 114 A HA 0.056 4.375 4.320 -0.003 0.000 0.216 114 A C 2.390 180.063 177.584 0.148 0.000 1.186 114 A CA 2.157 54.294 52.037 0.168 0.000 0.620 114 A CB -1.013 18.020 19.000 0.055 0.000 0.822 114 A HN 0.577 nan 8.150 nan 0.000 0.443 115 A N -0.291 122.519 122.820 -0.017 0.000 1.873 115 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 115 A C 2.275 179.910 177.584 0.086 0.000 1.193 115 A CA 2.031 54.057 52.037 -0.018 0.000 0.629 115 A CB -0.549 18.395 19.000 -0.093 0.000 0.826 115 A HN 0.550 nan 8.150 nan 0.000 0.447 116 R N -1.423 119.157 120.500 0.133 0.000 2.081 116 R HA -0.174 4.165 4.340 -0.003 0.000 0.235 116 R C 2.191 178.657 176.300 0.276 0.000 1.131 116 R CA 1.583 57.746 56.100 0.105 0.000 0.960 116 R CB -0.388 29.940 30.300 0.046 0.000 0.856 116 R HN 0.847 nan 8.270 nan 0.000 0.436 117 W N 1.686 123.152 121.300 0.277 0.000 2.358 117 W HA -0.200 4.457 4.660 -0.004 0.000 0.303 117 W C 0.926 177.530 176.519 0.141 0.000 1.208 117 W CA 1.430 58.937 57.345 0.270 0.000 1.274 117 W CB -0.371 29.199 29.460 0.184 0.000 1.138 117 W HN 0.170 nan 8.180 nan 0.000 0.515 118 N N 0.358 119.185 118.700 0.211 0.000 2.188 118 N HA -0.169 4.570 4.740 -0.003 0.000 0.184 118 N C 1.967 177.473 175.510 -0.007 0.000 1.018 118 N CA 1.726 54.818 53.050 0.070 0.000 0.858 118 N CB -1.007 37.566 38.487 0.143 0.000 0.989 118 N HN 0.053 nan 8.380 nan 0.000 0.426 119 S N 0.943 116.660 115.700 0.027 0.000 2.374 119 S HA -0.113 4.355 4.470 -0.003 0.000 0.227 119 S C 1.869 176.457 174.600 -0.020 0.000 1.037 119 S CA 0.906 59.110 58.200 0.006 0.000 1.024 119 S CB -0.297 62.906 63.200 0.006 0.000 0.861 119 S HN 0.294 nan 8.310 nan 0.000 0.456 120 L N 1.041 122.253 121.223 -0.018 0.000 2.093 120 L HA 0.080 4.419 4.340 -0.003 0.000 0.208 120 L C 2.196 178.943 176.870 -0.205 0.000 1.085 120 L CA 1.702 56.511 54.840 -0.052 0.000 0.755 120 L CB -0.505 41.574 42.059 0.032 0.000 0.904 120 L HN 0.284 nan 8.230 nan 0.000 0.435 121 M N -0.307 119.095 119.600 -0.330 0.000 2.296 121 M HA -0.022 4.456 4.480 -0.003 0.000 0.265 121 M C 1.861 178.063 176.300 -0.163 0.000 1.064 121 M CA 1.459 56.557 55.300 -0.337 0.000 1.109 121 M CB -0.981 31.378 32.600 -0.401 0.000 1.396 121 M HN 0.378 nan 8.290 nan 0.000 0.430 122 V N -2.651 117.202 119.914 -0.101 0.000 3.499 122 V HA 0.501 4.620 4.120 -0.003 0.000 0.308 122 V C 1.160 177.227 176.094 -0.044 0.000 1.319 122 V CA 0.444 62.714 62.300 -0.051 0.000 1.194 122 V CB -1.072 30.742 31.823 -0.014 0.000 1.072 122 V HN 0.630 nan 8.190 nan 0.000 0.426 123 G N 0.791 109.554 108.800 -0.061 0.000 2.136 123 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.242 123 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.242 123 G C 0.296 175.181 174.900 -0.025 0.000 0.989 123 G CA 0.485 45.558 45.100 -0.045 0.000 0.682 123 G HN 0.633 nan 8.290 nan 0.000 0.522 124 E N 0.142 120.331 120.200 -0.018 0.000 2.465 124 E HA 0.423 4.771 4.350 -0.003 0.000 0.191 124 E C 1.572 178.179 176.600 0.012 0.000 1.053 124 E CA 0.295 56.693 56.400 -0.004 0.000 0.869 124 E CB 0.238 29.936 29.700 -0.003 0.000 0.977 124 E HN 1.498 nan 8.360 nan 0.000 0.483 125 G N 1.704 110.518 108.800 0.023 0.000 2.760 125 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.246 125 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.246 125 G C -1.245 173.749 174.900 0.158 0.000 1.359 125 G CA -0.352 44.790 45.100 0.070 0.000 0.861 125 G HN 0.283 nan 8.290 nan 0.000 0.541 126 W N 2.326 123.591 121.300 -0.059 0.000 2.361 126 W HA 0.606 5.264 4.660 -0.002 0.000 0.314 126 W C 0.498 177.006 176.519 -0.017 0.000 1.041 126 W CA -1.054 56.257 57.345 -0.057 0.000 1.241 126 W CB 0.756 30.171 29.460 -0.074 0.000 1.279 126 W HN 0.748 nan 8.180 nan 0.000 0.436 127 R N 2.250 122.461 120.500 -0.482 0.000 2.734 127 R HA 0.009 4.348 4.340 -0.003 0.000 0.266 127 R C 1.194 177.192 176.300 -0.502 0.000 1.044 127 R CA 0.792 56.654 56.100 -0.397 0.000 1.128 127 R CB 0.643 30.760 30.300 -0.306 0.000 1.010 127 R HN 0.553 nan 8.270 nan 0.000 0.461 128 S N -0.188 115.388 115.700 -0.206 0.000 2.632 128 S HA 0.098 4.566 4.470 -0.003 0.000 0.237 128 S C 0.157 174.728 174.600 -0.048 0.000 1.037 128 S CA -0.483 57.654 58.200 -0.105 0.000 1.009 128 S CB 0.689 63.879 63.200 -0.018 0.000 0.974 128 S HN 0.402 nan 8.310 nan 0.000 0.544 129 Q N 2.622 122.404 119.800 -0.030 0.000 2.333 129 Q HA 0.565 4.904 4.340 -0.003 0.000 0.265 129 Q C -2.778 173.271 176.000 0.082 0.000 0.989 129 Q CA -1.895 53.914 55.803 0.009 0.000 0.842 129 Q CB 1.560 30.306 28.738 0.013 0.000 1.262 129 Q HN 0.231 nan 8.270 nan 0.000 0.451 130 P HA 0.150 nan 4.420 nan 0.000 0.271 130 P C -0.264 176.963 177.300 -0.122 0.000 1.244 130 P CA -0.327 62.738 63.100 -0.059 0.000 0.793 130 P CB 0.764 32.379 31.700 -0.142 0.000 0.984 131 R N 0.670 121.041 120.500 -0.215 0.000 2.438 131 R HA 0.375 4.714 4.340 -0.003 0.000 0.287 131 R C -0.709 175.381 176.300 -0.351 0.000 1.077 131 R CA 0.301 56.306 56.100 -0.158 0.000 1.034 131 R CB 0.153 30.402 30.300 -0.085 0.000 0.993 131 R HN 0.523 nan 8.270 nan 0.000 0.459 132 Y N -0.928 119.483 120.300 0.185 0.000 2.571 132 Y HA 0.132 4.680 4.550 -0.003 0.000 0.341 132 Y C 0.166 176.249 175.900 0.304 0.000 1.076 132 Y CA -0.626 57.625 58.100 0.252 0.000 1.029 132 Y CB 2.089 40.736 38.460 0.312 0.000 1.308 132 Y HN 0.487 nan 8.280 nan 0.000 0.461 133 S N 1.811 117.697 115.700 0.309 0.000 2.549 133 S HA 0.144 4.612 4.470 -0.003 0.000 0.286 133 S C 0.111 174.592 174.600 -0.199 0.000 1.314 133 S CA -0.418 57.831 58.200 0.081 0.000 1.062 133 S CB 0.165 63.390 63.200 0.041 0.000 0.865 133 S HN 0.513 nan 8.310 nan 0.000 0.498 134 R N 3.109 123.342 120.500 -0.446 0.000 2.401 134 R HA 0.189 4.527 4.340 -0.003 0.000 0.299 134 R C -2.480 173.378 176.300 -0.737 0.000 1.064 134 R CA -1.374 54.065 56.100 -1.103 0.000 1.000 134 R CB 0.045 29.921 30.300 -0.706 0.000 0.973 134 R HN 0.314 nan 8.270 nan 0.000 0.438 135 P HA -0.009 nan 4.420 nan 0.000 0.267 135 P C 0.195 177.320 177.300 -0.291 0.000 1.200 135 P CA 0.052 62.920 63.100 -0.386 0.000 0.772 135 P CB 0.911 32.472 31.700 -0.232 0.000 0.855 136 T N -0.829 113.629 114.554 -0.161 0.000 3.065 136 T HA 0.092 4.441 4.350 -0.003 0.000 0.252 136 T C 0.702 175.340 174.700 -0.104 0.000 1.099 136 T CA -0.112 61.911 62.100 -0.129 0.000 1.063 136 T CB -0.317 68.498 68.868 -0.088 0.000 0.948 136 T HN 0.112 nan 8.240 nan 0.000 0.506 137 L N 4.367 125.545 121.223 -0.076 0.000 2.499 137 L HA 0.320 4.658 4.340 -0.003 0.000 0.273 137 L C 0.525 177.322 176.870 -0.121 0.000 1.195 137 L CA -0.331 54.479 54.840 -0.050 0.000 0.882 137 L CB 0.426 42.530 42.059 0.075 0.000 1.133 137 L HN 0.414 nan 8.230 nan 0.000 0.483 138 S N 5.853 121.496 115.700 -0.095 0.000 2.516 138 S HA 0.397 4.865 4.470 -0.003 0.000 0.282 138 S C -2.295 172.222 174.600 -0.138 0.000 1.286 138 S CA -1.134 57.000 58.200 -0.110 0.000 1.066 138 S CB 0.060 63.215 63.200 -0.076 0.000 0.884 138 S HN 0.579 nan 8.310 nan 0.000 0.491 139 P HA 0.269 nan 4.420 nan 0.000 0.266 139 P C -0.567 176.650 177.300 -0.137 0.000 1.195 139 P CA 0.055 63.032 63.100 -0.206 0.000 0.768 139 P CB 0.731 32.321 31.700 -0.183 0.000 0.838 140 S N 2.656 118.274 115.700 -0.137 0.000 2.543 140 S HA 0.458 4.926 4.470 -0.003 0.000 0.273 140 S C -2.378 172.181 174.600 -0.069 0.000 1.152 140 S CA -1.369 56.783 58.200 -0.080 0.000 0.910 140 S CB 1.221 64.391 63.200 -0.050 0.000 1.105 140 S HN 0.055 nan 8.310 nan 0.000 0.465 141 P HA -0.001 nan 4.420 nan 0.000 0.221 141 P C 1.003 178.300 177.300 -0.006 0.000 1.145 141 P CA 0.816 63.903 63.100 -0.022 0.000 0.795 141 P CB 0.061 31.756 31.700 -0.008 0.000 0.775 142 R N -0.617 119.879 120.500 -0.008 0.000 2.280 142 R HA 0.048 4.387 4.340 -0.003 0.000 0.207 142 R C 1.528 177.839 176.300 0.019 0.000 1.043 142 R CA 0.653 56.752 56.100 -0.002 0.000 1.006 142 R CB -0.183 30.112 30.300 -0.009 0.000 0.885 142 R HN 0.264 nan 8.270 nan 0.000 0.467 143 R N 0.426 120.952 120.500 0.043 0.000 2.468 143 R HA 0.118 4.456 4.340 -0.003 0.000 0.280 143 R C 0.033 176.495 176.300 0.271 0.000 0.963 143 R CA -0.102 56.078 56.100 0.134 0.000 1.083 143 R CB 0.502 30.886 30.300 0.140 0.000 1.200 143 R HN 0.220 nan 8.270 nan 0.000 0.541 144 Q N 0.911 120.800 119.800 0.150 0.000 2.417 144 Q HA 0.264 4.602 4.340 -0.003 0.000 0.241 144 Q C -0.059 176.014 176.000 0.122 0.000 1.008 144 Q CA -0.127 55.789 55.803 0.188 0.000 0.901 144 Q CB 1.540 30.321 28.738 0.071 0.000 1.259 144 Q HN 0.021 nan 8.270 nan 0.000 0.489 145 V N -2.718 117.259 119.914 0.104 0.000 3.102 145 V HA 0.953 5.072 4.120 -0.003 0.000 0.312 145 V C -1.167 174.850 176.094 -0.129 0.000 1.135 145 V CA -1.159 61.121 62.300 -0.032 0.000 1.022 145 V CB 1.752 33.553 31.823 -0.037 0.000 1.056 145 V HN 0.808 nan 8.190 nan 0.000 0.436 146 A N 1.624 124.325 122.820 -0.199 0.000 2.350 146 A HA 0.872 5.190 4.320 -0.003 0.000 0.324 146 A C -0.743 176.821 177.584 -0.033 0.000 1.118 146 A CA -0.739 51.138 52.037 -0.267 0.000 0.783 146 A CB 1.765 20.436 19.000 -0.548 0.000 1.236 146 A HN 1.321 nan 8.150 nan 0.000 0.457 147 V N 3.390 123.344 119.914 0.067 0.000 2.347 147 V HA 0.350 4.468 4.120 -0.003 0.000 0.280 147 V C -0.486 175.801 176.094 0.322 0.000 1.021 147 V CA -0.102 62.306 62.300 0.179 0.000 0.847 147 V CB 0.916 32.864 31.823 0.209 0.000 0.990 147 V HN 0.696 nan 8.190 nan 0.000 0.444 148 L N 4.844 126.177 121.223 0.184 0.000 2.337 148 L HA 0.455 4.793 4.340 -0.003 0.000 0.269 148 L C 0.252 177.166 176.870 0.072 0.000 1.018 148 L CA -0.510 54.438 54.840 0.180 0.000 0.876 148 L CB 1.068 43.210 42.059 0.138 0.000 1.236 148 L HN 0.531 nan 8.230 nan 0.000 0.436 149 N N 4.295 123.044 118.700 0.082 0.000 2.429 149 N HA 0.133 4.872 4.740 -0.003 0.000 0.271 149 N C -0.687 174.766 175.510 -0.095 0.000 1.272 149 N CA 0.261 53.306 53.050 -0.009 0.000 0.921 149 N CB 0.506 38.978 38.487 -0.025 0.000 1.128 149 N HN 0.488 nan 8.380 nan 0.000 0.481 150 L N 5.323 126.434 121.223 -0.187 0.000 2.350 150 L HA 0.459 4.798 4.340 -0.003 0.000 0.275 150 L C -1.600 175.046 176.870 -0.374 0.000 1.099 150 L CA -1.709 52.863 54.840 -0.447 0.000 0.808 150 L CB 1.205 43.057 42.059 -0.344 0.000 1.149 150 L HN 0.444 nan 8.230 nan 0.000 0.442 151 P HA 0.203 nan 4.420 nan 0.000 0.278 151 P C -0.862 176.391 177.300 -0.078 0.000 1.266 151 P CA -0.738 62.197 63.100 -0.275 0.000 0.807 151 P CB 0.698 32.188 31.700 -0.350 0.000 1.094 152 R N 0.679 121.170 120.500 -0.014 0.000 2.640 152 R HA 0.096 4.434 4.340 -0.003 0.000 0.270 152 R C 1.002 177.343 176.300 0.068 0.000 1.024 152 R CA 1.304 57.426 56.100 0.037 0.000 1.085 152 R CB -0.320 30.002 30.300 0.036 0.000 0.963 152 R HN 0.821 nan 8.270 nan 0.000 0.426 153 S N 0.305 116.057 115.700 0.088 0.000 3.084 153 S HA -0.231 4.237 4.470 -0.003 0.000 0.277 153 S C 0.159 174.831 174.600 0.120 0.000 1.295 153 S CA 0.709 58.961 58.200 0.088 0.000 1.170 153 S CB -1.910 61.330 63.200 0.067 0.000 1.412 153 S HN 0.532 nan 8.310 nan 0.000 0.669 154 F N 2.959 122.888 119.950 -0.036 0.000 2.490 154 F HA 0.522 5.048 4.527 -0.003 0.000 0.336 154 F C 0.628 176.427 175.800 -0.001 0.000 1.178 154 F CA 0.387 58.359 58.000 -0.047 0.000 1.301 154 F CB 0.693 39.628 39.000 -0.108 0.000 1.175 154 F HN 0.311 nan 8.300 nan 0.000 0.593 155 D N 4.957 124.883 120.400 -0.789 0.000 2.469 155 D HA 0.066 4.705 4.640 -0.003 0.000 0.251 155 D C 0.878 176.735 176.300 -0.737 0.000 1.173 155 D CA -0.582 53.075 54.000 -0.572 0.000 0.882 155 D CB 0.262 40.778 40.800 -0.474 0.000 1.129 155 D HN 0.655 nan 8.370 nan 0.000 0.549 156 W N 3.492 124.674 121.300 -0.197 0.000 2.359 156 W HA -0.168 4.491 4.660 -0.003 0.000 0.275 156 W C 0.302 176.794 176.519 -0.044 0.000 1.217 156 W CA 0.270 57.626 57.345 0.018 0.000 1.196 156 W CB -0.977 28.554 29.460 0.118 0.000 1.129 156 W HN 0.165 nan 8.180 nan 0.000 0.566 157 V N 2.698 122.159 119.914 -0.754 0.000 2.720 157 V HA -0.294 3.824 4.120 -0.003 0.000 0.256 157 V C 2.752 178.710 176.094 -0.228 0.000 1.082 157 V CA 2.465 64.384 62.300 -0.635 0.000 1.101 157 V CB -1.139 30.248 31.823 -0.728 0.000 0.693 157 V HN 0.404 nan 8.190 nan 0.000 0.479 158 S N -0.928 114.625 115.700 -0.244 0.000 2.603 158 S HA 0.124 4.593 4.470 -0.003 0.000 0.220 158 S C 1.583 176.242 174.600 0.098 0.000 0.967 158 S CA 0.459 58.592 58.200 -0.111 0.000 0.920 158 S CB -0.340 62.734 63.200 -0.211 0.000 0.773 158 S HN 0.555 nan 8.310 nan 0.000 0.529 159 L N -0.075 121.264 121.223 0.192 0.000 2.270 159 L HA 0.234 4.573 4.340 -0.003 0.000 0.210 159 L C 0.276 177.245 176.870 0.165 0.000 1.104 159 L CA 0.085 55.084 54.840 0.265 0.000 0.804 159 L CB -0.266 41.998 42.059 0.341 0.000 0.937 159 L HN 0.293 nan 8.230 nan 0.000 0.450 160 L N 0.117 121.417 121.223 0.128 0.000 2.417 160 L HA 0.098 4.436 4.340 -0.003 0.000 0.268 160 L C 0.430 177.331 176.870 0.052 0.000 1.158 160 L CA 0.104 55.000 54.840 0.092 0.000 0.819 160 L CB 0.765 42.876 42.059 0.087 0.000 1.112 160 L HN -0.157 nan 8.230 nan 0.000 0.458 161 V N 1.737 121.673 119.914 0.036 0.000 3.032 161 V HA 0.078 4.197 4.120 -0.003 0.000 0.307 161 V C -1.745 174.358 176.094 0.015 0.000 1.097 161 V CA -0.748 61.562 62.300 0.018 0.000 1.191 161 V CB -0.273 31.552 31.823 0.004 0.000 0.964 161 V HN 0.742 nan 8.190 nan 0.000 0.494 162 P HA -0.095 nan 4.420 nan 0.000 0.216 162 P C 1.400 178.702 177.300 0.004 0.000 1.150 162 P CA 1.632 64.735 63.100 0.006 0.000 0.837 162 P CB 0.139 31.843 31.700 0.007 0.000 0.786 163 E N -0.738 119.464 120.200 0.005 0.000 2.118 163 E HA -0.134 4.214 4.350 -0.003 0.000 0.195 163 E C 2.093 178.696 176.600 0.005 0.000 0.992 163 E CA 1.509 57.912 56.400 0.004 0.000 0.804 163 E CB -1.008 28.694 29.700 0.003 0.000 0.741 163 E HN 0.171 nan 8.360 nan 0.000 0.458 164 S N 0.343 116.048 115.700 0.008 0.000 2.395 164 S HA -0.103 4.366 4.470 -0.003 0.000 0.225 164 S C 1.792 176.395 174.600 0.005 0.000 1.027 164 S CA 0.629 58.837 58.200 0.012 0.000 0.965 164 S CB -0.088 63.127 63.200 0.026 0.000 0.812 164 S HN 0.279 nan 8.310 nan 0.000 0.482 165 Q N 0.710 120.508 119.800 -0.004 0.000 2.226 165 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 165 Q C 1.833 177.823 176.000 -0.016 0.000 0.975 165 Q CA 1.131 56.919 55.803 -0.026 0.000 0.866 165 Q CB -0.183 28.535 28.738 -0.032 0.000 0.915 165 Q HN 0.635 nan 8.270 nan 0.000 0.440 166 E N 0.027 120.225 120.200 -0.003 0.000 2.072 166 E HA -0.122 4.227 4.350 -0.003 0.000 0.190 166 E C 2.120 178.731 176.600 0.017 0.000 0.982 166 E CA 1.010 57.412 56.400 0.004 0.000 0.803 166 E CB 0.029 29.733 29.700 0.006 0.000 0.755 166 E HN 0.058 nan 8.360 nan 0.000 0.453 167 V N 1.618 121.542 119.914 0.017 0.000 2.287 167 V HA -0.289 3.830 4.120 -0.003 0.000 0.248 167 V C 2.235 178.364 176.094 0.058 0.000 1.053 167 V CA 1.710 64.027 62.300 0.027 0.000 1.027 167 V CB -0.414 31.412 31.823 0.005 0.000 0.646 167 V HN 0.282 nan 8.190 nan 0.000 0.447 168 I N -0.190 120.404 120.570 0.041 0.000 2.202 168 I HA -0.217 3.952 4.170 -0.003 0.000 0.242 168 I C 2.594 178.774 176.117 0.106 0.000 1.091 168 I CA 1.745 63.093 61.300 0.080 0.000 1.368 168 I CB -0.370 37.632 38.000 0.003 0.000 1.058 168 I HN 0.336 nan 8.210 nan 0.000 0.410 169 E N 1.207 121.427 120.200 0.034 0.000 2.150 169 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 169 E C 2.032 178.648 176.600 0.027 0.000 0.985 169 E CA 1.192 57.599 56.400 0.011 0.000 0.814 169 E CB -0.099 29.591 29.700 -0.017 0.000 0.752 169 E HN 0.386 nan 8.360 nan 0.000 0.466 170 E N -0.952 119.280 120.200 0.054 0.000 2.106 170 E HA -0.176 4.173 4.350 -0.003 0.000 0.192 170 E C 1.802 178.458 176.600 0.093 0.000 0.984 170 E CA 0.873 57.307 56.400 0.057 0.000 0.806 170 E CB -0.241 29.495 29.700 0.060 0.000 0.750 170 E HN 0.369 nan 8.360 nan 0.000 0.458 171 F N 2.614 122.555 119.950 -0.015 0.000 2.075 171 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 171 F C 2.319 178.113 175.800 -0.011 0.000 1.113 171 F CA 2.226 60.220 58.000 -0.009 0.000 1.218 171 F CB -0.262 38.733 39.000 -0.009 0.000 0.984 171 F HN -0.057 nan 8.300 nan 0.000 0.472 172 R N 0.416 120.803 120.500 -0.189 0.000 2.236 172 R HA 0.233 4.571 4.340 -0.003 0.000 0.208 172 R C 2.053 178.236 176.300 -0.195 0.000 1.036 172 R CA 0.862 56.776 56.100 -0.311 0.000 1.001 172 R CB -0.960 29.261 30.300 -0.133 0.000 0.896 172 R HN 0.282 nan 8.270 nan 0.000 0.464 173 A N 1.603 124.353 122.820 -0.116 0.000 1.968 173 A HA 0.085 4.404 4.320 -0.003 0.000 0.217 173 A C 2.428 179.954 177.584 -0.096 0.000 1.169 173 A CA 1.096 53.084 52.037 -0.082 0.000 0.638 173 A CB -0.922 18.052 19.000 -0.043 0.000 0.812 173 A HN 0.472 nan 8.150 nan 0.000 0.446 174 G N 0.034 108.764 108.800 -0.117 0.000 2.440 174 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.218 174 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.218 174 G C 1.528 176.338 174.900 -0.149 0.000 1.154 174 G CA 1.075 46.108 45.100 -0.110 0.000 0.767 174 G HN 0.425 nan 8.290 nan 0.000 0.552 175 L N -0.460 120.615 121.223 -0.247 0.000 2.109 175 L HA 0.028 4.367 4.340 -0.003 0.000 0.207 175 L C 3.158 179.947 176.870 -0.134 0.000 1.086 175 L CA 0.721 55.426 54.840 -0.225 0.000 0.760 175 L CB -0.325 41.532 42.059 -0.336 0.000 0.910 175 L HN 0.160 nan 8.230 nan 0.000 0.437 176 R N 0.253 120.680 120.500 -0.120 0.000 2.115 176 R HA -0.190 4.148 4.340 -0.003 0.000 0.230 176 R C 2.238 178.503 176.300 -0.060 0.000 1.111 176 R CA 1.067 57.119 56.100 -0.079 0.000 0.976 176 R CB -0.211 30.048 30.300 -0.069 0.000 0.870 176 R HN 0.260 nan 8.270 nan 0.000 0.445 177 K N 1.030 121.394 120.400 -0.061 0.000 2.152 177 K HA -0.166 4.153 4.320 -0.003 0.000 0.206 177 K C 0.413 176.990 176.600 -0.038 0.000 1.048 177 K CA 1.827 58.088 56.287 -0.044 0.000 0.933 177 K CB 0.132 32.608 32.500 -0.040 0.000 0.721 177 K HN 0.022 nan 8.250 nan 0.000 0.447 178 D N -0.762 119.610 120.400 -0.046 0.000 2.325 178 D HA 0.127 4.765 4.640 -0.003 0.000 0.225 178 D C 0.516 176.796 176.300 -0.034 0.000 1.096 178 D CA 0.760 54.738 54.000 -0.036 0.000 0.844 178 D CB 0.633 41.411 40.800 -0.038 0.000 0.925 178 D HN 0.446 nan 8.370 nan 0.000 0.513 179 G N 0.471 109.249 108.800 -0.037 0.000 2.160 179 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.251 179 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.251 179 G C 0.255 175.135 174.900 -0.033 0.000 1.008 179 G CA 0.376 45.457 45.100 -0.031 0.000 0.724 179 G HN 0.347 nan 8.290 nan 0.000 0.514 180 L N -1.280 119.915 121.223 -0.045 0.000 2.464 180 L HA 0.972 5.311 4.340 -0.003 0.000 0.264 180 L C 1.053 177.889 176.870 -0.056 0.000 1.062 180 L CA -0.627 54.187 54.840 -0.045 0.000 0.935 180 L CB 1.545 43.574 42.059 -0.051 0.000 1.603 180 L HN 0.381 nan 8.230 nan 0.000 0.528 181 G N -0.591 108.178 108.800 -0.051 0.000 2.606 181 G HA2 0.542 4.500 3.960 -0.003 0.000 0.300 181 G HA3 0.542 4.500 3.960 -0.003 0.000 0.300 181 G C -2.132 172.749 174.900 -0.032 0.000 1.360 181 G CA -0.277 44.790 45.100 -0.055 0.000 0.783 181 G HN 0.275 nan 8.290 nan 0.000 0.484 182 L N 0.928 122.145 121.223 -0.010 0.000 2.460 182 L HA 0.398 4.736 4.340 -0.003 0.000 0.275 182 L C -2.358 174.550 176.870 0.063 0.000 1.448 182 L CA -0.861 54.016 54.840 0.062 0.000 0.679 182 L CB 0.704 42.821 42.059 0.097 0.000 0.945 182 L HN 0.340 nan 8.230 nan 0.000 0.517 183 P HA 0.334 nan 4.420 nan 0.000 0.269 183 P C -0.615 176.724 177.300 0.065 0.000 1.211 183 P CA 0.234 63.353 63.100 0.033 0.000 0.781 183 P CB 0.406 32.133 31.700 0.045 0.000 0.877 184 T N -2.333 112.213 114.554 -0.015 0.000 2.848 184 T HA 0.566 4.915 4.350 -0.003 0.000 0.285 184 T C 0.462 175.172 174.700 0.018 0.000 0.995 184 T CA -0.541 61.558 62.100 -0.001 0.000 0.970 184 T CB 1.418 70.068 68.868 -0.363 0.000 0.976 184 T HN 0.411 nan 8.240 nan 0.000 0.441 185 S N 2.332 118.144 115.700 0.185 0.000 3.798 185 S HA 0.810 5.278 4.470 -0.003 0.000 0.185 185 S C 0.326 175.110 174.600 0.306 0.000 0.882 185 S CA -0.096 58.215 58.200 0.184 0.000 1.488 185 S CB 0.374 63.694 63.200 0.200 0.000 0.639 185 S HN 1.122 nan 8.310 nan 0.000 0.687 186 T N 1.775 116.540 114.554 0.352 0.000 2.893 186 T HA 0.560 4.908 4.350 -0.003 0.000 0.337 186 T C -3.235 171.629 174.700 0.272 0.000 1.587 186 T CA -1.212 61.130 62.100 0.404 0.000 1.066 186 T CB 1.512 70.618 68.868 0.397 0.000 1.414 186 T HN 0.450 nan 8.240 nan 0.000 0.488 187 P HA 0.435 nan 4.420 nan 0.000 0.279 187 P C 0.008 177.310 177.300 0.003 0.000 1.276 187 P CA -0.247 62.871 63.100 0.030 0.000 0.801 187 P CB 0.940 32.429 31.700 -0.352 0.000 1.127 188 D N -0.747 119.637 120.400 -0.027 0.000 2.224 188 D HA 0.024 4.663 4.640 -0.003 0.000 0.205 188 D C 0.607 176.896 176.300 -0.020 0.000 0.965 188 D CA 1.228 55.246 54.000 0.029 0.000 0.852 188 D CB 0.370 41.276 40.800 0.177 0.000 0.947 188 D HN 0.197 nan 8.370 nan 0.000 0.494 189 L N -0.566 120.584 121.223 -0.122 0.000 2.466 189 L HA 0.575 4.913 4.340 -0.003 0.000 0.258 189 L C -2.043 174.698 176.870 -0.216 0.000 0.973 189 L CA -0.592 54.174 54.840 -0.123 0.000 0.826 189 L CB 2.254 44.278 42.059 -0.058 0.000 1.372 189 L HN -0.196 nan 8.230 nan 0.000 0.409 190 A N 3.787 126.526 122.820 -0.135 0.000 2.393 190 A HA 0.786 5.104 4.320 -0.003 0.000 0.306 190 A C -1.598 175.942 177.584 -0.074 0.000 1.050 190 A CA -0.517 51.435 52.037 -0.142 0.000 0.724 190 A CB 1.939 20.896 19.000 -0.072 0.000 1.248 190 A HN 0.434 nan 8.150 nan 0.000 0.424 191 V N 2.836 122.701 119.914 -0.082 0.000 2.398 191 V HA 0.630 4.748 4.120 -0.003 0.000 0.286 191 V C -0.013 176.079 176.094 -0.003 0.000 1.026 191 V CA -0.338 61.962 62.300 0.000 0.000 0.868 191 V CB 1.265 33.138 31.823 0.084 0.000 0.982 191 V HN 1.147 nan 8.190 nan 0.000 0.443 192 V N 2.888 122.796 119.914 -0.011 0.000 2.876 192 V HA 0.685 4.804 4.120 -0.003 0.000 0.312 192 V C -0.250 175.811 176.094 -0.054 0.000 1.085 192 V CA -0.996 61.288 62.300 -0.027 0.000 0.945 192 V CB 1.842 33.655 31.823 -0.017 0.000 1.017 192 V HN 0.440 nan 8.190 nan 0.000 0.428 193 V N 4.129 124.014 119.914 -0.048 0.000 2.540 193 V HA 0.052 4.171 4.120 -0.003 0.000 0.297 193 V C 0.607 176.639 176.094 -0.103 0.000 1.024 193 V CA 0.094 62.360 62.300 -0.057 0.000 1.105 193 V CB 0.687 32.485 31.823 -0.042 0.000 0.938 193 V HN 0.796 nan 8.190 nan 0.000 0.482 194 L N 9.888 131.032 121.223 -0.132 0.000 2.513 194 L HA 0.252 4.590 4.340 -0.003 0.000 0.272 194 L C -2.011 174.762 176.870 -0.162 0.000 1.187 194 L CA -0.851 53.863 54.840 -0.209 0.000 0.895 194 L CB 0.244 42.163 42.059 -0.233 0.000 1.147 194 L HN 0.460 nan 8.230 nan 0.000 0.483 195 P HA 0.003 nan 4.420 nan 0.000 0.269 195 P C 0.396 177.566 177.300 -0.216 0.000 1.215 195 P CA -0.087 62.847 63.100 -0.278 0.000 0.780 195 P CB 0.497 31.884 31.700 -0.523 0.000 0.898 196 E N 1.470 121.579 120.200 -0.151 0.000 2.097 196 E HA -0.285 4.063 4.350 -0.003 0.000 0.196 196 E C 1.058 177.632 176.600 -0.044 0.000 1.000 196 E CA 1.528 57.883 56.400 -0.075 0.000 0.804 196 E CB -0.055 29.610 29.700 -0.058 0.000 0.740 196 E HN 0.437 nan 8.360 nan 0.000 0.454 197 E N -0.489 119.638 120.200 -0.122 0.000 2.273 197 E HA -0.181 4.168 4.350 -0.003 0.000 0.198 197 E C 1.098 177.863 176.600 0.275 0.000 1.002 197 E CA 0.955 57.348 56.400 -0.011 0.000 0.828 197 E CB -0.114 29.505 29.700 -0.134 0.000 0.747 197 E HN 0.339 nan 8.360 nan 0.000 0.491 198 F N 0.058 120.035 119.950 0.045 0.000 2.678 198 F HA 0.226 4.752 4.527 -0.002 0.000 0.305 198 F C 1.219 177.075 175.800 0.094 0.000 1.090 198 F CA -0.208 57.854 58.000 0.104 0.000 1.272 198 F CB -0.223 38.825 39.000 0.079 0.000 1.060 198 F HN -0.019 nan 8.300 nan 0.000 0.576 199 Q N -0.232 119.693 119.800 0.208 0.000 2.515 199 Q HA -0.108 4.230 4.340 -0.003 0.000 0.212 199 Q C 0.989 177.066 176.000 0.129 0.000 0.970 199 Q CA 0.583 56.462 55.803 0.127 0.000 0.941 199 Q CB -0.194 28.577 28.738 0.055 0.000 0.998 199 Q HN 0.146 nan 8.270 nan 0.000 0.518 200 N N 0.145 118.940 118.700 0.157 0.000 2.197 200 N HA 0.007 4.746 4.740 -0.003 0.000 0.228 200 N C -1.381 174.206 175.510 0.129 0.000 1.212 200 N CA -0.020 53.101 53.050 0.118 0.000 0.883 200 N CB 0.809 39.346 38.487 0.084 0.000 1.107 200 N HN -0.020 nan 8.380 nan 0.000 0.519 201 D N 0.814 121.331 120.400 0.196 0.000 2.295 201 D HA 0.020 4.659 4.640 -0.003 0.000 0.248 201 D C 1.129 177.497 176.300 0.112 0.000 1.154 201 D CA -0.025 54.058 54.000 0.138 0.000 0.857 201 D CB 1.133 42.011 40.800 0.130 0.000 1.117 201 D HN 0.455 nan 8.370 nan 0.000 0.468 202 E N 2.676 122.887 120.200 0.018 0.000 2.427 202 E HA -0.176 4.173 4.350 -0.003 0.000 0.196 202 E C 1.600 178.163 176.600 -0.061 0.000 1.028 202 E CA 0.415 56.819 56.400 0.006 0.000 0.864 202 E CB -0.240 29.458 29.700 -0.003 0.000 0.813 202 E HN 0.564 nan 8.360 nan 0.000 0.514 203 M N -1.062 118.416 119.600 -0.203 0.000 2.267 203 M HA -0.050 4.428 4.480 -0.003 0.000 0.263 203 M C 0.986 177.067 176.300 -0.364 0.000 1.063 203 M CA 1.434 56.531 55.300 -0.338 0.000 1.090 203 M CB -0.629 31.649 32.600 -0.537 0.000 1.392 203 M HN 0.076 nan 8.290 nan 0.000 0.422 204 W N 1.359 122.625 121.300 -0.057 0.000 3.180 204 W HA 0.150 4.809 4.660 -0.002 0.000 0.254 204 W C 1.577 178.005 176.519 -0.151 0.000 1.318 204 W CA -0.160 57.093 57.345 -0.153 0.000 1.608 204 W CB 0.052 29.454 29.460 -0.097 0.000 1.124 204 W HN 0.220 nan 8.180 nan 0.000 0.694 205 R N 0.073 120.616 120.500 0.071 0.000 2.476 205 R HA 0.168 4.507 4.340 -0.003 0.000 0.276 205 R C -0.199 176.106 176.300 0.007 0.000 0.941 205 R CA -0.039 56.085 56.100 0.040 0.000 1.088 205 R CB 0.221 30.551 30.300 0.050 0.000 1.216 205 R HN 0.183 nan 8.270 nan 0.000 0.533 206 E N 1.892 122.096 120.200 0.006 0.000 2.197 206 E HA 0.154 4.502 4.350 -0.003 0.000 0.281 206 E C -0.780 175.862 176.600 0.071 0.000 0.995 206 E CA -0.293 56.123 56.400 0.026 0.000 0.808 206 E CB 1.516 31.231 29.700 0.025 0.000 1.093 206 E HN 0.068 nan 8.360 nan 0.000 0.394 207 E N 2.748 122.967 120.200 0.032 0.000 2.283 207 E HA 0.209 4.557 4.350 -0.003 0.000 0.278 207 E C 0.000 176.629 176.600 0.047 0.000 1.027 207 E CA -0.409 56.002 56.400 0.019 0.000 0.843 207 E CB 0.977 30.629 29.700 -0.080 0.000 1.062 207 E HN 0.433 nan 8.360 nan 0.000 0.401 208 I N -0.738 119.876 120.570 0.073 0.000 2.581 208 I HA 0.351 4.520 4.170 -0.003 0.000 0.288 208 I C 0.767 176.885 176.117 0.002 0.000 1.047 208 I CA -0.383 60.926 61.300 0.015 0.000 1.374 208 I CB 1.445 39.414 38.000 -0.051 0.000 1.423 208 I HN 0.489 nan 8.210 nan 0.000 0.549 209 A N 4.026 126.851 122.820 0.007 0.000 2.132 209 A HA 0.592 4.910 4.320 -0.003 0.000 0.213 209 A C 1.022 178.631 177.584 0.043 0.000 1.154 209 A CA 0.692 52.745 52.037 0.027 0.000 0.753 209 A CB -0.479 18.534 19.000 0.021 0.000 0.826 209 A HN 1.161 nan 8.150 nan 0.000 0.469 210 G N -1.962 106.855 108.800 0.028 0.000 2.368 210 G HA2 0.426 4.385 3.960 -0.003 0.000 0.293 210 G HA3 0.426 4.385 3.960 -0.003 0.000 0.293 210 G C -0.894 174.023 174.900 0.028 0.000 1.467 210 G CA -0.860 44.275 45.100 0.058 0.000 0.804 210 G HN 0.135 nan 8.290 nan 0.000 0.535 211 L N 2.505 123.770 121.223 0.070 0.000 2.796 211 L HA 0.229 4.567 4.340 -0.003 0.000 0.235 211 L C 1.557 178.451 176.870 0.040 0.000 1.344 211 L CA -0.350 54.509 54.840 0.030 0.000 1.245 211 L CB -0.776 41.315 42.059 0.053 0.000 1.556 211 L HN 0.753 nan 8.230 nan 0.000 0.423 212 T N -3.989 110.573 114.554 0.015 0.000 2.734 212 T HA 0.040 4.388 4.350 -0.003 0.000 0.314 212 T C 1.523 176.217 174.700 -0.010 0.000 1.057 212 T CA -0.483 61.622 62.100 0.009 0.000 1.047 212 T CB 1.248 70.113 68.868 -0.006 0.000 0.991 212 T HN 0.263 nan 8.240 nan 0.000 0.540 213 R N 1.172 121.670 120.500 -0.004 0.000 2.083 213 R HA -0.057 4.281 4.340 -0.003 0.000 0.237 213 R C -0.556 175.720 176.300 -0.040 0.000 1.137 213 R CA 1.753 57.845 56.100 -0.013 0.000 0.951 213 R CB -1.958 28.341 30.300 -0.002 0.000 0.851 213 R HN 0.580 nan 8.270 nan 0.000 0.434 214 P HA -0.077 nan 4.420 nan 0.000 0.216 214 P C 0.737 177.975 177.300 -0.103 0.000 1.150 214 P CA 1.251 64.312 63.100 -0.065 0.000 0.837 214 P CB -0.094 31.573 31.700 -0.055 0.000 0.786 215 N N -0.962 117.673 118.700 -0.109 0.000 2.250 215 N HA -0.083 4.655 4.740 -0.003 0.000 0.181 215 N C 1.773 177.151 175.510 -0.220 0.000 1.017 215 N CA 0.859 53.804 53.050 -0.175 0.000 0.866 215 N CB -0.562 37.834 38.487 -0.150 0.000 0.985 215 N HN 0.275 nan 8.380 nan 0.000 0.429 216 Q N 0.443 120.155 119.800 -0.146 0.000 2.112 216 Q HA -0.094 4.245 4.340 -0.003 0.000 0.206 216 Q C 1.927 177.840 176.000 -0.144 0.000 0.987 216 Q CA 1.203 56.926 55.803 -0.133 0.000 0.858 216 Q CB -0.103 28.595 28.738 -0.068 0.000 0.905 216 Q HN 0.410 nan 8.270 nan 0.000 0.420 217 I N -0.171 120.326 120.570 -0.122 0.000 2.406 217 I HA -0.211 3.957 4.170 -0.003 0.000 0.249 217 I C 2.155 178.185 176.117 -0.145 0.000 1.122 217 I CA 0.225 61.464 61.300 -0.102 0.000 1.431 217 I CB -0.084 37.873 38.000 -0.073 0.000 1.087 217 I HN 0.214 nan 8.210 nan 0.000 0.424 218 L N 0.544 121.644 121.223 -0.205 0.000 2.046 218 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 218 L C 2.161 178.805 176.870 -0.378 0.000 1.077 218 L CA 2.016 56.695 54.840 -0.269 0.000 0.747 218 L CB -0.367 41.504 42.059 -0.312 0.000 0.896 218 L HN 0.071 nan 8.230 nan 0.000 0.432 219 L N -0.604 120.319 121.223 -0.501 0.000 2.095 219 L HA -0.071 4.268 4.340 -0.003 0.000 0.204 219 L C 2.748 179.496 176.870 -0.202 0.000 1.080 219 L CA 1.760 56.248 54.840 -0.587 0.000 0.759 219 L CB -1.069 40.608 42.059 -0.636 0.000 0.914 219 L HN 0.521 nan 8.230 nan 0.000 0.439 220 S N -1.401 114.221 115.700 -0.130 0.000 2.474 220 S HA -0.021 4.447 4.470 -0.003 0.000 0.235 220 S C 1.780 176.446 174.600 0.110 0.000 0.997 220 S CA 0.766 58.962 58.200 -0.005 0.000 0.949 220 S CB -0.578 62.613 63.200 -0.015 0.000 0.766 220 S HN 0.369 nan 8.310 nan 0.000 0.517 221 G N -0.004 108.797 108.800 0.003 0.000 3.020 221 G HA2 0.506 4.464 3.960 -0.003 0.000 0.217 221 G HA3 0.506 4.464 3.960 -0.003 0.000 0.217 221 G C 1.287 176.094 174.900 -0.156 0.000 1.144 221 G CA 0.235 45.288 45.100 -0.079 0.000 0.760 221 G HN 0.614 nan 8.290 nan 0.000 0.548 222 A N 1.026 123.862 122.820 0.026 0.000 2.015 222 A HA 0.002 4.320 4.320 -0.003 0.000 0.219 222 A C 2.089 179.785 177.584 0.188 0.000 1.163 222 A CA 1.560 53.710 52.037 0.188 0.000 0.646 222 A CB -0.671 18.623 19.000 0.489 0.000 0.806 222 A HN 0.708 nan 8.150 nan 0.000 0.448 223 Y N -0.305 120.063 120.300 0.115 0.000 2.207 223 Y HA -0.215 4.333 4.550 -0.003 0.000 0.287 223 Y C 2.042 178.016 175.900 0.123 0.000 1.156 223 Y CA 1.545 59.677 58.100 0.053 0.000 1.182 223 Y CB -0.902 37.436 38.460 -0.203 0.000 0.979 223 Y HN 0.368 nan 8.280 nan 0.000 0.521 224 Q N 0.598 119.942 119.800 -0.759 0.000 2.226 224 Q HA -0.141 4.197 4.340 -0.003 0.000 0.204 224 Q C 2.154 178.143 176.000 -0.019 0.000 0.975 224 Q CA 1.661 57.231 55.803 -0.389 0.000 0.866 224 Q CB -0.201 28.251 28.738 -0.477 0.000 0.915 224 Q HN 0.594 nan 8.270 nan 0.000 0.440 225 R N -0.183 120.357 120.500 0.067 0.000 2.189 225 R HA -0.051 4.287 4.340 -0.003 0.000 0.218 225 R C 1.227 177.753 176.300 0.376 0.000 1.074 225 R CA 0.713 56.953 56.100 0.234 0.000 0.991 225 R CB 0.125 30.599 30.300 0.290 0.000 0.883 225 R HN 0.136 nan 8.270 nan 0.000 0.457 226 L N 0.063 121.465 121.223 0.299 0.000 2.693 226 L HA 0.133 4.472 4.340 -0.003 0.000 0.235 226 L C 0.229 177.226 176.870 0.211 0.000 1.127 226 L CA 0.210 55.207 54.840 0.262 0.000 0.914 226 L CB 0.205 42.390 42.059 0.210 0.000 1.193 226 L HN -0.005 nan 8.230 nan 0.000 0.502 227 Q N 0.339 120.279 119.800 0.233 0.000 2.300 227 Q HA 0.300 4.638 4.340 -0.003 0.000 0.280 227 Q C 1.244 177.334 176.000 0.150 0.000 1.033 227 Q CA 0.974 56.917 55.803 0.234 0.000 0.903 227 Q CB 0.393 29.290 28.738 0.265 0.000 1.195 227 Q HN 0.381 nan 8.270 nan 0.000 0.386 228 G N 2.943 111.815 108.800 0.120 0.000 2.159 228 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.256 228 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.256 228 G C 0.573 175.498 174.900 0.041 0.000 0.977 228 G CA 0.407 45.549 45.100 0.071 0.000 0.652 228 G HN 0.687 nan 8.290 nan 0.000 0.531 229 R N -0.982 119.541 120.500 0.038 0.000 2.476 229 R HA 0.352 4.690 4.340 -0.003 0.000 0.276 229 R C 0.264 176.544 176.300 -0.034 0.000 0.941 229 R CA 0.172 56.256 56.100 -0.028 0.000 1.088 229 R CB 1.307 31.549 30.300 -0.095 0.000 1.216 229 R HN 0.291 nan 8.270 nan 0.000 0.533 230 V N 2.726 122.649 119.914 0.016 0.000 2.394 230 V HA 0.169 4.287 4.120 -0.003 0.000 0.282 230 V C 0.248 176.357 176.094 0.024 0.000 1.031 230 V CA -0.816 61.492 62.300 0.015 0.000 0.881 230 V CB 1.602 33.457 31.823 0.054 0.000 0.982 230 V HN 0.093 nan 8.190 nan 0.000 0.451 231 Q N 5.389 125.190 119.800 0.002 0.000 2.394 231 Q HA 0.186 4.524 4.340 -0.003 0.000 0.248 231 Q C -1.525 174.489 176.000 0.024 0.000 0.992 231 Q CA -1.726 54.083 55.803 0.009 0.000 0.888 231 Q CB 0.875 29.608 28.738 -0.008 0.000 1.257 231 Q HN 0.401 nan 8.270 nan 0.000 0.462 232 P HA -0.166 nan 4.420 nan 0.000 0.216 232 P C 0.992 178.301 177.300 0.015 0.000 1.153 232 P CA 1.733 64.860 63.100 0.046 0.000 0.858 232 P CB 0.114 31.836 31.700 0.037 0.000 0.789 233 G N -0.635 108.166 108.800 0.001 0.000 2.744 233 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.211 233 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.211 233 G C 1.135 176.024 174.900 -0.019 0.000 1.143 233 G CA 0.093 45.185 45.100 -0.013 0.000 0.788 233 G HN 0.311 nan 8.290 nan 0.000 0.534 234 E N -0.286 119.905 120.200 -0.014 0.000 2.479 234 E HA 0.167 4.515 4.350 -0.003 0.000 0.193 234 E C 0.121 176.710 176.600 -0.019 0.000 1.049 234 E CA -0.277 56.111 56.400 -0.020 0.000 0.870 234 E CB 0.378 30.064 29.700 -0.024 0.000 0.944 234 E HN 0.394 nan 8.360 nan 0.000 0.492 235 I N 1.594 122.152 120.570 -0.020 0.000 2.308 235 I HA 0.013 4.182 4.170 -0.003 0.000 0.293 235 I C 0.935 177.024 176.117 -0.046 0.000 1.078 235 I CA -0.030 61.248 61.300 -0.038 0.000 1.292 235 I CB 1.258 39.219 38.000 -0.066 0.000 1.423 235 I HN -0.028 nan 8.210 nan 0.000 0.493 236 S N 5.761 121.450 115.700 -0.017 0.000 2.439 236 S HA 0.176 4.645 4.470 -0.003 0.000 0.224 236 S C 0.128 174.791 174.600 0.104 0.000 1.029 236 S CA 0.297 58.524 58.200 0.046 0.000 0.946 236 S CB 0.183 63.430 63.200 0.078 0.000 0.797 236 S HN 0.498 nan 8.310 nan 0.000 0.504 237 L N 0.317 121.524 121.223 -0.027 0.000 2.565 237 L HA 0.706 5.044 4.340 -0.003 0.000 0.261 237 L C -1.610 175.056 176.870 -0.340 0.000 0.932 237 L CA -0.411 54.317 54.840 -0.185 0.000 0.878 237 L CB 1.263 43.133 42.059 -0.316 0.000 1.333 237 L HN -0.023 nan 8.230 nan 0.000 0.409 238 A N 3.969 126.470 122.820 -0.531 0.000 2.340 238 A HA 0.934 5.252 4.320 -0.003 0.000 0.331 238 A C -1.420 175.567 177.584 -0.995 0.000 1.140 238 A CA -0.565 50.977 52.037 -0.825 0.000 0.801 238 A CB 1.817 20.099 19.000 -1.198 0.000 1.234 238 A HN 0.626 nan 8.150 nan 0.000 0.469 239 V N 0.642 120.026 119.914 -0.884 0.000 2.760 239 V HA 0.734 4.852 4.120 -0.003 0.000 0.309 239 V C 0.041 175.704 176.094 -0.719 0.000 1.077 239 V CA -0.292 61.498 62.300 -0.850 0.000 0.910 239 V CB 1.821 33.017 31.823 -1.045 0.000 1.008 239 V HN 1.352 nan 8.190 nan 0.000 0.424 240 A N 4.149 126.677 122.820 -0.487 0.000 2.318 240 A HA 0.904 5.223 4.320 -0.003 0.000 0.317 240 A C -1.186 176.177 177.584 -0.370 0.000 1.159 240 A CA -0.328 51.561 52.037 -0.246 0.000 0.799 240 A CB 0.637 19.702 19.000 0.109 0.000 1.194 240 A HN 0.599 nan 8.150 nan 0.000 0.479 241 F N 1.367 121.270 119.950 -0.079 0.000 2.420 241 F HA 0.538 5.064 4.527 -0.002 0.000 0.342 241 F C 0.572 176.483 175.800 0.184 0.000 1.113 241 F CA 0.000 57.979 58.000 -0.035 0.000 1.059 241 F CB 2.015 40.804 39.000 -0.352 0.000 1.128 241 F HN 0.437 nan 8.300 nan 0.000 0.475 242 K N 2.938 123.654 120.400 0.526 0.000 2.613 242 K HA 0.279 4.597 4.320 -0.003 0.000 0.248 242 K C 0.676 177.482 176.600 0.343 0.000 0.959 242 K CA -0.717 55.796 56.287 0.377 0.000 0.855 242 K CB 2.081 34.712 32.500 0.218 0.000 1.143 242 K HN 0.571 nan 8.250 nan 0.000 0.437 243 R N 1.020 121.654 120.500 0.223 0.000 2.080 243 R HA -0.075 4.263 4.340 -0.003 0.000 0.236 243 R C 0.725 176.916 176.300 -0.182 0.000 1.137 243 R CA 1.884 57.836 56.100 -0.246 0.000 0.943 243 R CB 0.154 30.316 30.300 -0.229 0.000 0.846 243 R HN 0.673 nan 8.270 nan 0.000 0.431 244 S N -1.180 114.490 115.700 -0.050 0.000 2.715 244 S HA 0.583 5.051 4.470 -0.003 0.000 0.307 244 S C -0.495 174.116 174.600 0.018 0.000 1.119 244 S CA -1.070 57.114 58.200 -0.027 0.000 0.937 244 S CB 1.990 65.174 63.200 -0.026 0.000 1.150 244 S HN 0.118 nan 8.310 nan 0.000 0.521 245 L N 0.813 122.043 121.223 0.012 0.000 2.370 245 L HA 0.703 5.041 4.340 -0.003 0.000 0.266 245 L C -0.259 176.616 176.870 0.008 0.000 1.002 245 L CA -0.932 53.916 54.840 0.014 0.000 0.818 245 L CB 1.993 44.049 42.059 -0.006 0.000 1.325 245 L HN 0.643 nan 8.230 nan 0.000 0.418 246 R N 0.097 120.603 120.500 0.011 0.000 2.795 246 R HA 0.277 4.615 4.340 -0.003 0.000 0.275 246 R C 0.726 177.031 176.300 0.010 0.000 0.981 246 R CA -0.386 55.722 56.100 0.014 0.000 0.917 246 R CB 1.933 32.249 30.300 0.027 0.000 1.202 246 R HN 0.767 nan 8.270 nan 0.000 0.469 247 S N 0.013 115.724 115.700 0.018 0.000 2.419 247 S HA -0.178 4.291 4.470 -0.003 0.000 0.235 247 S C 1.084 175.757 174.600 0.121 0.000 1.019 247 S CA 1.751 59.970 58.200 0.032 0.000 0.982 247 S CB -0.176 63.051 63.200 0.045 0.000 0.789 247 S HN 0.704 nan 8.310 nan 0.000 0.490 248 D N 1.202 121.668 120.400 0.111 0.000 2.277 248 D HA -0.108 4.530 4.640 -0.003 0.000 0.208 248 D C 1.492 177.902 176.300 0.182 0.000 0.962 248 D CA 0.416 54.509 54.000 0.156 0.000 0.865 248 D CB -0.439 40.411 40.800 0.083 0.000 0.939 248 D HN 0.436 nan 8.370 nan 0.000 0.510 249 R N 0.345 120.909 120.500 0.107 0.000 2.568 249 R HA 0.315 4.654 4.340 -0.003 0.000 0.288 249 R C 1.341 177.678 176.300 0.062 0.000 1.077 249 R CA -0.165 55.992 56.100 0.094 0.000 1.102 249 R CB 0.299 30.642 30.300 0.072 0.000 1.278 249 R HN 0.241 nan 8.270 nan 0.000 0.560 250 L N -1.104 120.106 121.223 -0.022 0.000 2.513 250 L HA 0.097 4.435 4.340 -0.003 0.000 0.222 250 L C 0.976 177.720 176.870 -0.210 0.000 1.096 250 L CA 0.580 55.287 54.840 -0.222 0.000 0.857 250 L CB 0.085 41.737 42.059 -0.679 0.000 1.026 250 L HN 0.222 nan 8.230 nan 0.000 0.469 251 Y N -0.804 119.544 120.300 0.080 0.000 2.503 251 Y HA -0.015 4.533 4.550 -0.003 0.000 0.278 251 Y C 2.706 178.681 175.900 0.125 0.000 1.111 251 Y CA 0.238 58.393 58.100 0.093 0.000 1.270 251 Y CB 0.075 38.566 38.460 0.051 0.000 1.063 251 Y HN 0.100 nan 8.280 nan 0.000 0.548 252 Q N 1.234 121.163 119.800 0.215 0.000 2.050 252 Q HA -0.140 4.198 4.340 -0.003 0.000 0.202 252 Q C -0.942 175.143 176.000 0.142 0.000 0.980 252 Q CA 1.752 57.671 55.803 0.193 0.000 0.840 252 Q CB -1.180 27.654 28.738 0.160 0.000 0.898 252 Q HN 0.295 nan 8.270 nan 0.000 0.424 253 P HA -0.106 nan 4.420 nan 0.000 0.217 253 P C 1.533 178.610 177.300 -0.373 0.000 1.151 253 P CA 0.696 63.702 63.100 -0.156 0.000 0.828 253 P CB -0.183 31.428 31.700 -0.149 0.000 0.788 254 L N -1.506 119.647 121.223 -0.115 0.000 2.017 254 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 254 L C 2.399 179.251 176.870 -0.030 0.000 1.073 254 L CA 1.813 56.612 54.840 -0.068 0.000 0.745 254 L CB -1.547 40.581 42.059 0.116 0.000 0.894 254 L HN -0.100 nan 8.230 nan 0.000 0.432 255 Y N 0.303 120.609 120.300 0.011 0.000 2.145 255 Y HA -0.274 4.275 4.550 -0.002 0.000 0.286 255 Y C 2.639 178.549 175.900 0.018 0.000 1.145 255 Y CA 2.174 60.300 58.100 0.043 0.000 1.148 255 Y CB -0.182 38.330 38.460 0.087 0.000 0.981 255 Y HN 0.344 nan 8.280 nan 0.000 0.507 256 E N 0.260 120.455 120.200 -0.009 0.000 2.110 256 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 256 E C 2.209 178.739 176.600 -0.117 0.000 0.988 256 E CA 1.283 57.687 56.400 0.006 0.000 0.804 256 E CB -0.529 29.288 29.700 0.194 0.000 0.745 256 E HN 0.510 nan 8.360 nan 0.000 0.458 257 A N 0.802 123.396 122.820 -0.376 0.000 1.902 257 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 257 A C 2.059 179.533 177.584 -0.183 0.000 1.181 257 A CA 1.667 53.477 52.037 -0.377 0.000 0.623 257 A CB -0.681 17.879 19.000 -0.733 0.000 0.818 257 A HN 0.267 nan 8.150 nan 0.000 0.443 258 N N 0.048 118.620 118.700 -0.213 0.000 2.166 258 N HA -0.124 4.615 4.740 -0.003 0.000 0.186 258 N C 1.726 177.146 175.510 -0.149 0.000 1.019 258 N CA 1.678 54.635 53.050 -0.155 0.000 0.856 258 N CB -0.234 38.151 38.487 -0.170 0.000 0.993 258 N HN 0.305 nan 8.380 nan 0.000 0.426 259 V N 1.692 121.480 119.914 -0.209 0.000 2.379 259 V HA -0.136 3.982 4.120 -0.003 0.000 0.245 259 V C 2.410 178.543 176.094 0.066 0.000 1.044 259 V CA 1.077 63.332 62.300 -0.076 0.000 1.036 259 V CB -0.351 31.437 31.823 -0.057 0.000 0.664 259 V HN 0.244 nan 8.190 nan 0.000 0.453 260 M N -0.654 118.967 119.600 0.035 0.000 2.080 260 M HA -0.299 4.180 4.480 -0.003 0.000 0.260 260 M C 2.384 178.627 176.300 -0.096 0.000 1.068 260 M CA 2.072 57.314 55.300 -0.096 0.000 1.109 260 M CB -0.479 31.915 32.600 -0.343 0.000 1.342 260 M HN 0.323 nan 8.290 nan 0.000 0.405 261 Q N 0.271 120.019 119.800 -0.087 0.000 2.046 261 Q HA -0.135 4.203 4.340 -0.003 0.000 0.200 261 Q C 2.086 177.873 176.000 -0.355 0.000 0.975 261 Q CA 1.338 57.079 55.803 -0.104 0.000 0.836 261 Q CB -0.219 28.542 28.738 0.038 0.000 0.896 261 Q HN 0.507 nan 8.270 nan 0.000 0.428 262 L N 0.197 121.216 121.223 -0.341 0.000 2.013 262 L HA -0.252 4.086 4.340 -0.003 0.000 0.212 262 L C 1.918 178.539 176.870 -0.414 0.000 1.073 262 L CA 1.372 55.896 54.840 -0.526 0.000 0.753 262 L CB -0.113 41.848 42.059 -0.163 0.000 0.890 262 L HN 0.281 nan 8.230 nan 0.000 0.432 263 L N -0.907 120.225 121.223 -0.150 0.000 2.023 263 L HA -0.197 4.141 4.340 -0.003 0.000 0.205 263 L C 2.497 179.334 176.870 -0.055 0.000 1.073 263 L CA 1.097 55.905 54.840 -0.052 0.000 0.745 263 L CB -0.475 41.697 42.059 0.187 0.000 0.900 263 L HN 0.285 nan 8.230 nan 0.000 0.435 264 L N -0.570 120.645 121.223 -0.013 0.000 2.027 264 L HA -0.165 4.174 4.340 -0.003 0.000 0.206 264 L C 2.496 179.318 176.870 -0.080 0.000 1.074 264 L CA 1.369 56.196 54.840 -0.022 0.000 0.745 264 L CB -0.437 41.597 42.059 -0.041 0.000 0.898 264 L HN 0.265 nan 8.230 nan 0.000 0.433 265 E N -0.218 119.891 120.200 -0.153 0.000 2.086 265 E HA -0.057 4.291 4.350 -0.003 0.000 0.190 265 E C 2.241 178.750 176.600 -0.150 0.000 0.975 265 E CA 0.847 57.184 56.400 -0.105 0.000 0.813 265 E CB -0.222 29.479 29.700 0.002 0.000 0.768 265 E HN 0.490 nan 8.360 nan 0.000 0.457 266 G N 1.626 110.146 108.800 -0.466 0.000 2.404 266 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.213 266 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.213 266 G C 1.669 176.472 174.900 -0.162 0.000 1.189 266 G CA 0.370 45.284 45.100 -0.309 0.000 0.796 266 G HN -0.046 nan 8.290 nan 0.000 0.532 267 K N -0.060 120.203 120.400 -0.229 0.000 2.166 267 K HA 0.289 4.608 4.320 -0.003 0.000 0.201 267 K C 2.104 178.639 176.600 -0.109 0.000 1.052 267 K CA 0.358 56.523 56.287 -0.204 0.000 0.969 267 K CB -0.040 32.280 32.500 -0.299 0.000 0.761 267 K HN 0.308 nan 8.250 nan 0.000 0.459 268 L N -0.364 120.812 121.223 -0.078 0.000 2.693 268 L HA 0.214 4.552 4.340 -0.003 0.000 0.235 268 L C 0.715 177.574 176.870 -0.019 0.000 1.127 268 L CA 0.204 55.024 54.840 -0.032 0.000 0.914 268 L CB 0.310 42.368 42.059 -0.002 0.000 1.193 268 L HN 0.313 nan 8.230 nan 0.000 0.502 269 G N 0.960 109.748 108.800 -0.021 0.000 2.153 269 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.252 269 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.252 269 G C 0.501 175.404 174.900 0.005 0.000 0.994 269 G CA 0.248 45.348 45.100 0.000 0.000 0.698 269 G HN 0.498 nan 8.290 nan 0.000 0.521 270 A N 0.225 123.044 122.820 -0.002 0.000 2.406 270 A HA 0.652 4.970 4.320 -0.003 0.000 0.243 270 A C -0.828 176.762 177.584 0.010 0.000 1.082 270 A CA -0.315 51.720 52.037 -0.002 0.000 0.786 270 A CB 0.144 19.137 19.000 -0.013 0.000 1.029 270 A HN 0.260 nan 8.150 nan 0.000 0.495 271 P HA 0.079 nan 4.420 nan 0.000 0.271 271 P C -0.248 177.042 177.300 -0.016 0.000 1.233 271 P CA -0.439 62.657 63.100 -0.007 0.000 0.789 271 P CB 0.304 31.987 31.700 -0.028 0.000 0.951 272 K N 0.942 121.311 120.400 -0.051 0.000 2.464 272 K HA -0.080 4.239 4.320 -0.003 0.000 0.265 272 K C -0.749 175.784 176.600 -0.112 0.000 1.055 272 K CA 0.269 56.450 56.287 -0.178 0.000 1.161 272 K CB -0.169 32.077 32.500 -0.423 0.000 0.804 272 K HN 0.120 nan 8.250 nan 0.000 0.486 273 V N 5.753 125.638 119.914 -0.049 0.000 2.455 273 V HA 0.039 4.157 4.120 -0.003 0.000 0.273 273 V C 0.163 176.245 176.094 -0.020 0.000 1.045 273 V CA -0.064 62.214 62.300 -0.038 0.000 0.976 273 V CB 1.153 32.954 31.823 -0.036 0.000 0.993 273 V HN 0.718 nan 8.190 nan 0.000 0.475 274 E N 5.219 125.408 120.200 -0.018 0.000 2.146 274 E HA 0.405 4.753 4.350 -0.003 0.000 0.282 274 E C -0.919 175.669 176.600 -0.020 0.000 0.989 274 E CA -0.093 56.312 56.400 0.008 0.000 0.799 274 E CB 2.002 31.752 29.700 0.084 0.000 1.088 274 E HN 0.598 nan 8.360 nan 0.000 0.397 275 F N 2.464 122.319 119.950 -0.157 0.000 2.573 275 F HA 0.216 4.741 4.527 -0.003 0.000 0.316 275 F C -0.561 175.105 175.800 -0.223 0.000 1.148 275 F CA -0.618 57.255 58.000 -0.210 0.000 0.940 275 F CB 1.537 40.421 39.000 -0.193 0.000 1.214 275 F HN 0.387 nan 8.300 nan 0.000 0.448 276 E N 4.000 124.286 120.200 0.145 0.000 2.416 276 E HA 0.742 5.090 4.350 -0.003 0.000 0.273 276 E C -2.020 174.573 176.600 -0.012 0.000 0.935 276 E CA -1.104 55.304 56.400 0.012 0.000 0.784 276 E CB 2.900 32.566 29.700 -0.057 0.000 1.301 276 E HN 0.310 nan 8.360 nan 0.000 0.454 277 V N 0.977 120.854 119.914 -0.061 0.000 2.680 277 V HA 0.368 4.487 4.120 -0.003 0.000 0.309 277 V C -0.805 175.397 176.094 0.180 0.000 1.052 277 V CA -0.667 61.595 62.300 -0.064 0.000 0.908 277 V CB 1.657 33.320 31.823 -0.267 0.000 1.001 277 V HN 0.651 nan 8.190 nan 0.000 0.431 278 H N 1.528 120.571 119.070 -0.046 0.000 2.529 278 H HA 0.668 5.222 4.556 -0.003 0.000 0.348 278 H C -0.554 174.969 175.328 0.325 0.000 1.079 278 H CA -0.390 55.743 56.048 0.142 0.000 1.198 278 H CB 2.398 32.256 29.762 0.160 0.000 1.521 278 H HN 0.650 nan 8.280 nan 0.000 0.514 279 T N 2.321 117.083 114.554 0.348 0.000 2.868 279 T HA 0.280 4.628 4.350 -0.003 0.000 0.306 279 T C 0.311 175.023 174.700 0.019 0.000 1.224 279 T CA -0.601 61.629 62.100 0.217 0.000 1.012 279 T CB 1.315 70.243 68.868 0.099 0.000 1.221 279 T HN 0.502 nan 8.240 nan 0.000 0.499 280 L N 1.563 122.667 121.223 -0.199 0.000 2.590 280 L HA 0.547 4.885 4.340 -0.003 0.000 0.227 280 L C 0.914 177.727 176.870 -0.094 0.000 1.099 280 L CA -0.040 54.686 54.840 -0.190 0.000 0.872 280 L CB 0.438 42.278 42.059 -0.365 0.000 1.088 280 L HN 0.694 nan 8.230 nan 0.000 0.479 281 A N -0.103 122.677 122.820 -0.067 0.000 2.876 281 A HA 0.501 4.819 4.320 -0.003 0.000 0.309 281 A C -2.258 175.329 177.584 0.004 0.000 1.168 281 A CA -0.691 51.332 52.037 -0.025 0.000 0.762 281 A CB 0.461 19.436 19.000 -0.041 0.000 1.262 281 A HN -0.134 nan 8.150 nan 0.000 0.435 282 P HA -0.036 nan 4.420 nan 0.000 0.222 282 P C 0.108 177.445 177.300 0.061 0.000 1.153 282 P CA 0.932 64.063 63.100 0.052 0.000 0.798 282 P CB 0.209 32.015 31.700 0.177 0.000 0.796 283 E N -1.361 118.877 120.200 0.063 0.000 2.791 283 E HA -0.183 4.166 4.350 -0.003 0.000 0.271 283 E C 0.834 177.470 176.600 0.059 0.000 1.044 283 E CA 1.211 57.639 56.400 0.046 0.000 0.814 283 E CB -2.154 27.561 29.700 0.026 0.000 1.400 283 E HN 0.493 nan 8.360 nan 0.000 0.423 284 G N -1.193 107.666 108.800 0.097 0.000 2.316 284 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.349 284 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.349 284 G C 0.222 175.232 174.900 0.183 0.000 1.274 284 G CA 0.525 45.686 45.100 0.101 0.000 1.018 284 G HN 0.440 nan 8.290 nan 0.000 0.486 285 T N -1.858 112.784 114.554 0.148 0.000 3.044 285 T HA 0.196 4.545 4.350 -0.003 0.000 0.260 285 T C 1.483 176.287 174.700 0.173 0.000 1.019 285 T CA 1.179 63.407 62.100 0.213 0.000 0.921 285 T CB -0.108 68.812 68.868 0.087 0.000 1.053 285 T HN 0.639 nan 8.240 nan 0.000 0.533 286 N N 1.417 120.170 118.700 0.090 0.000 2.069 286 N HA -0.155 4.584 4.740 -0.003 0.000 0.191 286 N C 2.190 177.675 175.510 -0.041 0.000 1.031 286 N CA 1.505 54.569 53.050 0.022 0.000 0.852 286 N CB -0.355 38.131 38.487 -0.002 0.000 1.018 286 N HN 0.535 nan 8.380 nan 0.000 0.423 287 A N 0.196 122.962 122.820 -0.090 0.000 1.933 287 A HA -0.083 4.235 4.320 -0.003 0.000 0.218 287 A C 1.860 179.266 177.584 -0.296 0.000 1.175 287 A CA 0.947 52.794 52.037 -0.317 0.000 0.628 287 A CB -0.855 17.952 19.000 -0.322 0.000 0.814 287 A HN 0.383 nan 8.150 nan 0.000 0.444 288 F N -0.513 119.417 119.950 -0.032 0.000 2.234 288 F HA -0.099 4.426 4.527 -0.003 0.000 0.299 288 F C 2.339 178.152 175.800 0.023 0.000 1.087 288 F CA 1.352 59.378 58.000 0.044 0.000 1.340 288 F CB -0.251 38.777 39.000 0.048 0.000 1.031 288 F HN 0.034 nan 8.300 nan 0.000 0.500 289 V N -1.014 118.990 119.914 0.150 0.000 2.488 289 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 289 V C 2.196 178.292 176.094 0.004 0.000 1.046 289 V CA 2.149 64.496 62.300 0.078 0.000 1.053 289 V CB -0.939 30.917 31.823 0.056 0.000 0.679 289 V HN 0.323 nan 8.190 nan 0.000 0.458 290 T N -0.605 113.876 114.554 -0.122 0.000 2.759 290 T HA -0.192 4.156 4.350 -0.003 0.000 0.269 290 T C 1.485 176.081 174.700 -0.174 0.000 1.042 290 T CA 1.603 63.563 62.100 -0.233 0.000 1.140 290 T CB -0.344 68.212 68.868 -0.520 0.000 0.864 290 T HN 0.461 nan 8.240 nan 0.000 0.455 291 Y N 1.391 121.658 120.300 -0.055 0.000 2.462 291 Y HA 0.251 4.799 4.550 -0.003 0.000 0.293 291 Y C 1.785 177.684 175.900 -0.002 0.000 1.195 291 Y CA -0.834 57.231 58.100 -0.058 0.000 1.276 291 Y CB -0.401 38.004 38.460 -0.093 0.000 1.082 291 Y HN 0.385 nan 8.280 nan 0.000 0.514 292 E N -0.108 120.182 120.200 0.151 0.000 2.474 292 E HA 0.238 4.586 4.350 -0.003 0.000 0.195 292 E C 0.825 177.479 176.600 0.089 0.000 1.039 292 E CA -0.155 56.316 56.400 0.118 0.000 0.881 292 E CB 0.265 30.027 29.700 0.102 0.000 0.970 292 E HN 0.238 nan 8.360 nan 0.000 0.486 293 A N 1.815 124.689 122.820 0.089 0.000 2.548 293 A HA 0.319 4.637 4.320 -0.003 0.000 0.247 293 A C 0.533 178.150 177.584 0.055 0.000 1.067 293 A CA 0.141 52.220 52.037 0.069 0.000 0.757 293 A CB 0.052 19.100 19.000 0.079 0.000 0.996 293 A HN 0.247 nan 8.150 nan 0.000 0.504 294 A N 3.020 125.859 122.820 0.033 0.000 2.425 294 A HA 0.455 4.773 4.320 -0.003 0.000 0.242 294 A C 1.009 178.586 177.584 -0.012 0.000 1.077 294 A CA 0.489 52.528 52.037 0.003 0.000 0.781 294 A CB -0.043 18.948 19.000 -0.015 0.000 1.020 294 A HN 1.555 nan 8.150 nan 0.000 0.494 295 S N 1.034 116.699 115.700 -0.057 0.000 2.525 295 S HA 0.135 4.604 4.470 -0.003 0.000 0.285 295 S C 1.314 175.894 174.600 -0.033 0.000 1.283 295 S CA -0.410 57.760 58.200 -0.050 0.000 1.072 295 S CB -0.451 62.675 63.200 -0.123 0.000 0.867 295 S HN 0.517 nan 8.310 nan 0.000 0.492 296 L N 4.909 126.140 121.223 0.014 0.000 2.046 296 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 296 L C 2.207 179.095 176.870 0.029 0.000 1.077 296 L CA 1.716 56.570 54.840 0.024 0.000 0.747 296 L CB -0.816 41.273 42.059 0.051 0.000 0.896 296 L HN 0.911 nan 8.230 nan 0.000 0.432 297 Y N 1.177 121.448 120.300 -0.048 0.000 2.181 297 Y HA -0.142 4.406 4.550 -0.003 0.000 0.288 297 Y C 2.305 178.167 175.900 -0.065 0.000 1.146 297 Y CA 1.354 59.427 58.100 -0.044 0.000 1.164 297 Y CB -0.740 37.695 38.460 -0.041 0.000 0.982 297 Y HN 0.034 nan 8.280 nan 0.000 0.515 298 G N 1.247 109.833 108.800 -0.357 0.000 2.476 298 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.218 298 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.218 298 G C 1.652 176.354 174.900 -0.329 0.000 1.164 298 G CA 1.537 46.364 45.100 -0.455 0.000 0.768 298 G HN 0.490 nan 8.290 nan 0.000 0.560 299 L N 0.667 121.771 121.223 -0.197 0.000 2.027 299 L HA -0.025 4.314 4.340 -0.003 0.000 0.206 299 L C 3.376 180.167 176.870 -0.133 0.000 1.074 299 L CA 1.004 55.766 54.840 -0.130 0.000 0.745 299 L CB -0.551 41.467 42.059 -0.069 0.000 0.898 299 L HN 0.290 nan 8.230 nan 0.000 0.433 300 A N -0.486 122.254 122.820 -0.132 0.000 2.131 300 A HA -0.175 4.143 4.320 -0.003 0.000 0.220 300 A C 1.292 178.796 177.584 -0.134 0.000 1.158 300 A CA 0.756 52.738 52.037 -0.091 0.000 0.665 300 A CB -0.499 18.484 19.000 -0.028 0.000 0.795 300 A HN 0.378 nan 8.150 nan 0.000 0.460 307 H N 2.112 121.190 119.070 0.014 0.000 2.855 307 H HA 0.848 5.402 4.556 -0.003 0.000 0.363 307 H C -0.163 175.182 175.328 0.029 0.000 1.185 307 H CA -1.093 54.970 56.048 0.024 0.000 1.174 307 H CB 1.104 30.885 29.762 0.030 0.000 1.857 307 H HN 0.505 nan 8.280 nan 0.000 0.565 308 R N -0.120 120.505 120.500 0.208 0.000 2.738 308 R HA 0.319 4.657 4.340 -0.003 0.000 0.268 308 R C 0.809 177.213 176.300 0.173 0.000 1.062 308 R CA 0.269 56.449 56.100 0.134 0.000 1.158 308 R CB 0.592 30.960 30.300 0.113 0.000 1.046 308 R HN 0.854 nan 8.270 nan 0.000 0.493 309 A N 3.454 126.317 122.820 0.072 0.000 1.841 309 A HA -0.026 4.292 4.320 -0.003 0.000 0.214 309 A C 0.949 178.522 177.584 -0.018 0.000 1.195 309 A CA 0.917 52.968 52.037 0.025 0.000 0.611 309 A CB -0.054 18.927 19.000 -0.032 0.000 0.835 309 A HN 0.455 nan 8.150 nan 0.000 0.443 310 I N 0.723 121.256 120.570 -0.061 0.000 2.331 310 I HA 0.165 4.334 4.170 -0.003 0.000 0.292 310 I C 1.624 177.724 176.117 -0.028 0.000 0.998 310 I CA -0.204 61.018 61.300 -0.129 0.000 1.267 310 I CB 1.245 39.038 38.000 -0.346 0.000 1.386 310 I HN 0.567 nan 8.210 nan 0.000 0.476 311 R N 5.008 125.508 120.500 -0.001 0.000 2.115 311 R HA 0.071 4.410 4.340 -0.003 0.000 0.226 311 R C 0.266 176.586 176.300 0.033 0.000 1.100 311 R CA 0.826 56.944 56.100 0.029 0.000 0.980 311 R CB 0.523 30.839 30.300 0.027 0.000 0.875 311 R HN 0.732 nan 8.270 nan 0.000 0.445 312 E N -0.149 120.052 120.200 0.002 0.000 2.388 312 E HA 0.249 4.597 4.350 -0.003 0.000 0.281 312 E C -2.186 174.415 176.600 0.002 0.000 1.046 312 E CA -0.820 55.608 56.400 0.046 0.000 0.825 312 E CB 1.452 31.188 29.700 0.060 0.000 1.243 312 E HN 0.082 nan 8.360 nan 0.000 0.438 313 L N 4.130 125.388 121.223 0.057 0.000 2.287 313 L HA 0.551 4.889 4.340 -0.003 0.000 0.287 313 L C -1.797 175.159 176.870 0.142 0.000 1.022 313 L CA -0.438 54.398 54.840 -0.007 0.000 0.814 313 L CB 0.971 42.923 42.059 -0.178 0.000 1.217 313 L HN 0.545 nan 8.230 nan 0.000 0.420 314 Y N 4.902 125.187 120.300 -0.025 0.000 2.393 314 Y HA 0.693 5.241 4.550 -0.002 0.000 0.341 314 Y C -1.177 174.716 175.900 -0.012 0.000 0.988 314 Y CA -1.197 56.871 58.100 -0.053 0.000 1.078 314 Y CB 1.918 40.212 38.460 -0.276 0.000 1.203 314 Y HN 0.333 nan 8.280 nan 0.000 0.453 315 V N 8.523 128.136 119.914 -0.500 0.000 2.276 315 V HA 0.318 4.437 4.120 -0.003 0.000 0.268 315 V C -2.362 173.346 176.094 -0.644 0.000 1.032 315 V CA -1.799 60.268 62.300 -0.388 0.000 0.810 315 V CB 0.636 32.427 31.823 -0.053 0.000 1.060 315 V HN 0.674 nan 8.190 nan 0.000 0.446 316 P HA 0.166 nan 4.420 nan 0.000 0.266 316 P C -2.056 175.185 177.300 -0.099 0.000 1.215 316 P CA -1.038 61.750 63.100 -0.521 0.000 0.763 316 P CB 1.014 32.603 31.700 -0.186 0.000 0.806 317 P HA -0.031 nan 4.420 nan 0.000 0.221 317 P C 0.304 177.651 177.300 0.080 0.000 1.155 317 P CA 1.179 64.303 63.100 0.039 0.000 0.812 317 P CB 0.388 32.112 31.700 0.040 0.000 0.801 318 T N -5.473 109.085 114.554 0.006 0.000 2.841 318 T HA 0.677 5.025 4.350 -0.003 0.000 0.296 318 T C 1.015 175.546 174.700 -0.281 0.000 1.166 318 T CA -0.191 61.895 62.100 -0.023 0.000 1.007 318 T CB 1.500 70.385 68.868 0.027 0.000 1.253 318 T HN -0.075 nan 8.240 nan 0.000 0.511 319 A N 0.759 123.397 122.820 -0.304 0.000 1.902 319 A HA 0.282 4.601 4.320 -0.003 0.000 0.217 319 A C 2.548 180.047 177.584 -0.142 0.000 1.181 319 A CA 1.978 53.786 52.037 -0.382 0.000 0.623 319 A CB -1.506 17.430 19.000 -0.107 0.000 0.818 319 A HN 1.392 nan 8.150 nan 0.000 0.443 320 A N -0.129 122.676 122.820 -0.025 0.000 1.940 320 A HA -0.240 4.079 4.320 -0.003 0.000 0.219 320 A C 1.827 179.493 177.584 0.137 0.000 1.176 320 A CA 2.245 54.345 52.037 0.105 0.000 0.631 320 A CB -0.733 18.324 19.000 0.094 0.000 0.814 320 A HN 0.575 nan 8.150 nan 0.000 0.446 321 D N -0.976 119.468 120.400 0.074 0.000 2.144 321 D HA -0.116 4.522 4.640 -0.003 0.000 0.200 321 D C 1.777 178.149 176.300 0.119 0.000 0.978 321 D CA 1.112 55.183 54.000 0.118 0.000 0.833 321 D CB -0.112 40.764 40.800 0.127 0.000 0.961 321 D HN 0.285 nan 8.370 nan 0.000 0.470 322 L N 0.609 121.865 121.223 0.056 0.000 2.017 322 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 322 L C 2.159 179.018 176.870 -0.018 0.000 1.073 322 L CA 2.226 57.111 54.840 0.076 0.000 0.745 322 L CB -1.191 40.868 42.059 0.001 0.000 0.894 322 L HN 0.055 nan 8.230 nan 0.000 0.432 323 A N -0.123 122.642 122.820 -0.092 0.000 1.884 323 A HA -0.301 4.017 4.320 -0.003 0.000 0.219 323 A C 2.478 179.875 177.584 -0.311 0.000 1.197 323 A CA 2.341 54.191 52.037 -0.311 0.000 0.637 323 A CB -0.741 17.974 19.000 -0.476 0.000 0.827 323 A HN 0.555 nan 8.150 nan 0.000 0.450 324 R N -1.374 119.144 120.500 0.029 0.000 2.083 324 R HA -0.153 4.185 4.340 -0.003 0.000 0.237 324 R C 2.581 178.964 176.300 0.137 0.000 1.137 324 R CA 1.751 57.990 56.100 0.232 0.000 0.951 324 R CB -0.306 30.161 30.300 0.279 0.000 0.851 324 R HN 0.606 nan 8.270 nan 0.000 0.434 325 R N -0.182 120.341 120.500 0.039 0.000 2.096 325 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 325 R C 2.055 178.384 176.300 0.048 0.000 1.127 325 R CA 1.460 57.544 56.100 -0.027 0.000 0.968 325 R CB -0.294 29.847 30.300 -0.265 0.000 0.861 325 R HN 0.135 nan 8.270 nan 0.000 0.440 326 F N 0.305 120.142 119.950 -0.188 0.000 2.146 326 F HA -0.083 4.443 4.527 -0.002 0.000 0.298 326 F C 1.422 177.165 175.800 -0.094 0.000 1.096 326 F CA 0.966 58.856 58.000 -0.183 0.000 1.275 326 F CB -0.493 38.334 39.000 -0.288 0.000 1.008 326 F HN -0.070 nan 8.300 nan 0.000 0.480 327 F N 0.650 120.566 119.950 -0.057 0.000 2.095 327 F HA -0.133 4.392 4.527 -0.003 0.000 0.298 327 F C 2.693 178.409 175.800 -0.139 0.000 1.104 327 F CA 1.260 59.185 58.000 -0.126 0.000 1.232 327 F CB -1.665 37.371 39.000 0.060 0.000 0.987 327 F HN 0.042 nan 8.300 nan 0.000 0.475 328 A N -0.436 122.476 122.820 0.153 0.000 1.902 328 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 328 A C 2.160 179.740 177.584 -0.006 0.000 1.181 328 A CA 1.498 53.575 52.037 0.067 0.000 0.623 328 A CB -1.450 17.598 19.000 0.079 0.000 0.818 328 A HN 0.367 nan 8.150 nan 0.000 0.443 329 F N 0.629 120.504 119.950 -0.125 0.000 2.069 329 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 329 F C 1.917 177.551 175.800 -0.277 0.000 1.113 329 F CA 1.855 59.763 58.000 -0.153 0.000 1.214 329 F CB -0.412 38.544 39.000 -0.074 0.000 0.978 329 F HN 0.152 nan 8.300 nan 0.000 0.474 330 L N 0.288 121.208 121.223 -0.506 0.000 1.990 330 L HA -0.312 4.026 4.340 -0.003 0.000 0.213 330 L C 2.315 178.747 176.870 -0.730 0.000 1.072 330 L CA 1.972 56.242 54.840 -0.949 0.000 0.755 330 L CB -1.071 39.997 42.059 -1.652 0.000 0.889 330 L HN 0.235 nan 8.230 nan 0.000 0.432 331 N N -0.350 118.122 118.700 -0.380 0.000 2.132 331 N HA -0.273 4.465 4.740 -0.003 0.000 0.191 331 N C 1.773 177.212 175.510 -0.117 0.000 1.015 331 N CA 1.791 54.814 53.050 -0.045 0.000 0.864 331 N CB 0.062 38.554 38.487 0.010 0.000 1.006 331 N HN 0.371 nan 8.380 nan 0.000 0.430 332 E N -0.710 119.345 120.200 -0.242 0.000 2.057 332 E HA -0.083 4.265 4.350 -0.003 0.000 0.190 332 E C 1.985 178.395 176.600 -0.316 0.000 0.969 332 E CA 0.203 56.463 56.400 -0.233 0.000 0.812 332 E CB -0.056 29.518 29.700 -0.211 0.000 0.777 332 E HN 0.121 nan 8.360 nan 0.000 0.455 333 R N 0.316 120.471 120.500 -0.576 0.000 2.127 333 R HA -0.081 4.257 4.340 -0.003 0.000 0.238 333 R C 1.853 177.954 176.300 -0.332 0.000 1.134 333 R CA 1.493 57.245 56.100 -0.581 0.000 0.975 333 R CB -0.171 29.466 30.300 -1.105 0.000 0.865 333 R HN 0.237 nan 8.270 nan 0.000 0.447 334 M N 0.517 119.950 119.600 -0.278 0.000 2.595 334 M HA 0.043 4.521 4.480 -0.003 0.000 0.248 334 M C 1.266 177.543 176.300 -0.038 0.000 1.119 334 M CA 0.844 56.084 55.300 -0.101 0.000 1.079 334 M CB -0.408 32.220 32.600 0.047 0.000 1.472 334 M HN 0.252 nan 8.290 nan 0.000 0.501 335 E N 0.552 120.710 120.200 -0.069 0.000 2.209 335 E HA -0.131 4.218 4.350 -0.003 0.000 0.196 335 E C 1.767 178.337 176.600 -0.051 0.000 0.993 335 E CA 0.833 57.203 56.400 -0.049 0.000 0.819 335 E CB -0.039 29.624 29.700 -0.062 0.000 0.745 335 E HN 0.506 nan 8.360 nan 0.000 0.477 336 L N 0.650 121.832 121.223 -0.068 0.000 2.478 336 L HA 0.010 4.348 4.340 -0.003 0.000 0.223 336 L C 0.625 177.470 176.870 -0.041 0.000 1.140 336 L CA 0.113 54.919 54.840 -0.056 0.000 0.842 336 L CB 0.200 42.218 42.059 -0.069 0.000 0.953 336 L HN -0.113 nan 8.230 nan 0.000 0.452 337 V N 0.529 120.423 119.914 -0.034 0.000 2.439 337 V HA 0.111 4.229 4.120 -0.003 0.000 0.282 337 V C 0.150 176.235 176.094 -0.014 0.000 1.039 337 V CA -0.626 61.662 62.300 -0.020 0.000 0.913 337 V CB 1.315 33.133 31.823 -0.008 0.000 0.983 337 V HN 0.265 nan 8.190 nan 0.000 0.460 338 N N 2.673 121.363 118.700 -0.016 0.000 2.520 338 N HA 0.425 5.163 4.740 -0.003 0.000 0.273 338 N C 0.463 175.964 175.510 -0.015 0.000 1.155 338 N CA -0.036 53.005 53.050 -0.016 0.000 0.967 338 N CB 1.148 39.624 38.487 -0.017 0.000 1.092 338 N HN 0.870 nan 8.380 nan 0.000 0.457 339 G N 0.000 108.789 108.800 -0.018 0.000 5.446 339 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 339 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 339 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925