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 2pqt_1_A DATA FIRST_RESID -4 DATA SEQUENCE GSGSGSDIEA YFERIGYKKS RNKLDLETLT DILQHQIRAV PFENLNIHCG DATA SEQUENCE DAMDLGLEAI FDQVVRRNRG GWXLQVNHLL YWALTTIGFE TTMLGGYVYS DATA SEQUENCE TPAKKYSTGM IHLLLQVTID GRNYIVDAGF GRSYQMWQPL ELISGKDQPQ DATA SEQUENCE VPCVFRLTEE NGFWYLDQIR REQYIPNEEF LHSDLLEDSK YRKIYSFTLK DATA SEQUENCE PRTIEDFESM NTYLQTSPSS VFTSKSFCSL QTPDGVHCLV GFTLTHRRFN DATA SEQUENCE YKDNTDLIEF KTLSEEEIEK VLKNIFNISL QRKLVPKHGD RFFTI 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 -4 G C 0.000 174.924 174.900 0.040 0.000 0.946 -4 G CA 0.000 45.115 45.100 0.025 0.000 0.502 -3 S N -1.079 114.646 115.700 0.041 0.000 2.819 -3 S HA 0.556 5.058 4.470 0.052 0.000 0.249 -3 S C 0.948 175.593 174.600 0.074 0.000 1.030 -3 S CA 0.771 59.007 58.200 0.061 0.000 1.052 -3 S CB 0.675 63.898 63.200 0.040 0.000 1.017 -3 S HN 1.355 nan 8.310 nan 0.000 0.576 -2 G N 1.513 110.349 108.800 0.060 0.000 2.849 -2 G HA2 0.507 4.498 3.960 0.052 0.000 0.174 -2 G HA3 0.507 4.498 3.960 0.052 0.000 0.174 -2 G C -0.453 174.488 174.900 0.068 0.000 1.370 -2 G CA -0.507 44.627 45.100 0.057 0.000 1.040 -2 G HN 0.339 nan 8.290 nan 0.000 0.582 -1 S N -0.575 115.157 115.700 0.053 0.000 2.516 -1 S HA 0.419 4.921 4.470 0.052 0.000 0.282 -1 S C 1.334 175.966 174.600 0.055 0.000 1.286 -1 S CA 1.139 59.372 58.200 0.054 0.000 1.066 -1 S CB -0.032 63.191 63.200 0.039 0.000 0.884 -1 S HN 2.135 nan 8.310 nan 0.000 0.491 0 G N 3.185 112.025 108.800 0.067 0.000 2.175 0 G HA2 -0.266 3.726 3.960 0.052 0.000 0.244 0 G HA3 -0.266 3.726 3.960 0.052 0.000 0.244 0 G C 0.218 175.162 174.900 0.073 0.000 0.982 0 G CA 0.308 45.446 45.100 0.063 0.000 0.641 0 G HN 1.584 nan 8.290 nan 0.000 0.527 1 S N 0.004 115.758 115.700 0.091 0.000 2.603 1 S HA 0.532 5.034 4.470 0.052 0.000 0.268 1 S C 0.943 175.629 174.600 0.143 0.000 1.317 1 S CA 0.383 58.640 58.200 0.095 0.000 1.012 1 S CB 1.622 64.885 63.200 0.105 0.000 0.926 1 S HN 0.029 nan 8.310 nan 0.000 0.539 2 D N 0.511 120.970 120.400 0.098 0.000 2.117 2 D HA -0.068 4.603 4.640 0.052 0.000 0.197 2 D C 1.659 178.255 176.300 0.494 0.000 0.987 2 D CA 0.859 54.918 54.000 0.099 0.000 0.829 2 D CB -0.385 40.129 40.800 -0.476 0.000 0.961 2 D HN 0.525 nan 8.370 nan 0.000 0.460 3 I N 1.316 122.156 120.570 0.449 0.000 2.226 3 I HA -0.205 3.996 4.170 0.052 0.000 0.245 3 I C 2.113 178.441 176.117 0.351 0.000 1.100 3 I CA 1.344 62.854 61.300 0.349 0.000 1.374 3 I CB -0.271 37.775 38.000 0.077 0.000 1.057 3 I HN -0.002 nan 8.210 nan 0.000 0.413 4 E N 0.454 120.857 120.200 0.338 0.000 2.070 4 E HA -0.290 4.091 4.350 0.052 0.000 0.197 4 E C 2.188 178.974 176.600 0.311 0.000 1.004 4 E CA 1.546 58.144 56.400 0.330 0.000 0.805 4 E CB -0.267 29.565 29.700 0.220 0.000 0.744 4 E HN 0.578 nan 8.360 nan 0.000 0.451 5 A N 0.175 123.182 122.820 0.312 0.000 1.933 5 A HA -0.199 4.153 4.320 0.052 0.000 0.218 5 A C 2.043 179.757 177.584 0.216 0.000 1.175 5 A CA 1.500 53.698 52.037 0.270 0.000 0.628 5 A CB -0.926 18.282 19.000 0.348 0.000 0.814 5 A HN 0.614 nan 8.150 nan 0.000 0.444 6 Y N -0.446 119.975 120.300 0.202 0.000 2.114 6 Y HA -0.232 4.355 4.550 0.063 0.000 0.284 6 Y C 1.905 177.806 175.900 0.001 0.000 1.143 6 Y CA 2.030 60.151 58.100 0.034 0.000 1.135 6 Y CB -0.524 38.020 38.460 0.142 0.000 0.980 6 Y HN 0.253 nan 8.280 nan 0.000 0.499 7 F N 0.592 120.622 119.950 0.132 0.000 2.171 7 F HA -0.131 4.420 4.527 0.041 0.000 0.300 7 F C 2.858 178.654 175.800 -0.007 0.000 1.090 7 F CA 1.548 59.570 58.000 0.037 0.000 1.293 7 F CB -1.448 37.688 39.000 0.227 0.000 1.013 7 F HN 0.134 nan 8.300 nan 0.000 0.486 8 E N 0.533 120.849 120.200 0.194 0.000 2.058 8 E HA -0.278 4.104 4.350 0.052 0.000 0.194 8 E C 2.400 179.015 176.600 0.025 0.000 0.997 8 E CA 1.525 57.985 56.400 0.100 0.000 0.801 8 E CB -0.419 29.336 29.700 0.092 0.000 0.746 8 E HN 0.333 nan 8.360 nan 0.000 0.450 9 R N 1.100 121.571 120.500 -0.049 0.000 2.105 9 R HA -0.014 4.357 4.340 0.052 0.000 0.239 9 R C 2.423 178.660 176.300 -0.104 0.000 1.135 9 R CA 2.160 58.197 56.100 -0.105 0.000 0.967 9 R CB -0.946 29.237 30.300 -0.194 0.000 0.861 9 R HN 0.702 nan 8.270 nan 0.000 0.442 10 I N -3.281 117.200 120.570 -0.149 0.000 3.883 10 I HA 0.425 4.627 4.170 0.052 0.000 0.326 10 I C 0.820 177.020 176.117 0.140 0.000 1.283 10 I CA 0.432 61.699 61.300 -0.055 0.000 1.161 10 I CB 0.096 37.989 38.000 -0.179 0.000 1.012 10 I HN 0.238 nan 8.210 nan 0.000 0.421 11 G N 1.693 110.567 108.800 0.123 0.000 2.221 11 G HA2 -0.359 3.632 3.960 0.052 0.000 0.265 11 G HA3 -0.359 3.632 3.960 0.052 0.000 0.265 11 G C -0.183 174.825 174.900 0.181 0.000 1.041 11 G CA 0.382 45.578 45.100 0.160 0.000 0.807 11 G HN 0.653 nan 8.290 nan 0.000 0.502 12 Y N 0.764 121.026 120.300 -0.062 0.000 2.518 12 Y HA 0.559 5.144 4.550 0.059 0.000 0.344 12 Y C 1.148 176.921 175.900 -0.212 0.000 0.982 12 Y CA -1.044 56.856 58.100 -0.333 0.000 1.234 12 Y CB 0.667 38.958 38.460 -0.282 0.000 1.114 12 Y HN 0.037 nan 8.280 nan 0.000 0.515 13 K N 2.853 122.944 120.400 -0.515 0.000 2.355 13 K HA 0.082 4.434 4.320 0.052 0.000 0.198 13 K C 0.372 176.664 176.600 -0.514 0.000 1.039 13 K CA -0.071 55.994 56.287 -0.371 0.000 1.075 13 K CB 0.482 32.866 32.500 -0.192 0.000 0.870 13 K HN 0.242 nan 8.250 nan 0.000 0.540 14 K N 1.217 121.086 120.400 -0.885 0.000 2.276 14 K HA 0.292 4.644 4.320 0.052 0.000 0.259 14 K C 0.693 176.957 176.600 -0.560 0.000 1.001 14 K CA 0.309 56.187 56.287 -0.682 0.000 0.927 14 K CB 0.785 32.867 32.500 -0.697 0.000 0.969 14 K HN 0.383 nan 8.250 nan 0.000 0.490 15 S N 0.950 116.471 115.700 -0.298 0.000 2.440 15 S HA 0.224 4.725 4.470 0.052 0.000 0.142 15 S C 0.852 175.383 174.600 -0.114 0.000 1.578 15 S CA -0.630 57.458 58.200 -0.188 0.000 1.260 15 S CB 0.111 63.221 63.200 -0.151 0.000 1.407 15 S HN 0.588 nan 8.310 nan 0.000 0.392 16 R N 0.860 121.309 120.500 -0.085 0.000 2.189 16 R HA 0.039 4.411 4.340 0.052 0.000 0.218 16 R C 0.488 176.766 176.300 -0.037 0.000 1.074 16 R CA 0.642 56.715 56.100 -0.045 0.000 0.991 16 R CB -0.531 29.761 30.300 -0.014 0.000 0.883 16 R HN 0.463 nan 8.270 nan 0.000 0.457 17 N N 1.093 119.767 118.700 -0.043 0.000 2.756 17 N HA -0.148 4.624 4.740 0.052 0.000 0.248 17 N C -1.603 173.877 175.510 -0.049 0.000 1.062 17 N CA 0.978 53.998 53.050 -0.049 0.000 0.696 17 N CB -0.783 37.675 38.487 -0.048 0.000 0.946 17 N HN 0.568 nan 8.380 nan 0.000 0.548 18 K N 0.342 120.716 120.400 -0.044 0.000 2.501 18 K HA 0.365 4.716 4.320 0.052 0.000 0.252 18 K C -0.292 176.260 176.600 -0.080 0.000 0.934 18 K CA -0.752 55.505 56.287 -0.050 0.000 0.797 18 K CB 1.461 33.954 32.500 -0.012 0.000 1.270 18 K HN 0.042 nan 8.250 nan 0.000 0.431 19 L N 4.266 125.382 121.223 -0.177 0.000 2.466 19 L HA 0.153 4.524 4.340 0.052 0.000 0.248 19 L C -0.314 176.543 176.870 -0.020 0.000 1.240 19 L CA -0.289 54.308 54.840 -0.406 0.000 1.180 19 L CB -0.759 40.854 42.059 -0.743 0.000 1.413 19 L HN 0.680 nan 8.230 nan 0.000 0.406 20 D N -0.192 120.317 120.400 0.183 0.000 2.553 20 D HA 0.143 4.815 4.640 0.052 0.000 0.249 20 D C 0.684 177.079 176.300 0.158 0.000 1.062 20 D CA -0.867 53.237 54.000 0.173 0.000 1.085 20 D CB 1.206 42.051 40.800 0.076 0.000 1.350 20 D HN -0.044 nan 8.370 nan 0.000 0.575 21 L N 0.093 121.317 121.223 0.002 0.000 2.083 21 L HA -0.046 4.326 4.340 0.052 0.000 0.209 21 L C 2.093 178.908 176.870 -0.092 0.000 1.083 21 L CA 2.063 56.802 54.840 -0.169 0.000 0.752 21 L CB -0.879 41.033 42.059 -0.243 0.000 0.899 21 L HN 0.722 nan 8.230 nan 0.000 0.433 22 E N -1.209 118.986 120.200 -0.009 0.000 2.049 22 E HA -0.255 4.126 4.350 0.052 0.000 0.198 22 E C 1.871 178.503 176.600 0.053 0.000 1.007 22 E CA 2.107 58.521 56.400 0.024 0.000 0.809 22 E CB -0.166 29.559 29.700 0.041 0.000 0.749 22 E HN 0.548 nan 8.360 nan 0.000 0.450 23 T N 1.423 116.035 114.554 0.097 0.000 2.746 23 T HA -0.159 4.222 4.350 0.052 0.000 0.267 23 T C 1.776 176.519 174.700 0.072 0.000 1.039 23 T CA 1.164 63.350 62.100 0.143 0.000 1.142 23 T CB -0.331 68.668 68.868 0.219 0.000 0.866 23 T HN 0.143 nan 8.240 nan 0.000 0.444 24 L N 1.305 122.523 121.223 -0.009 0.000 2.012 24 L HA -0.126 4.246 4.340 0.052 0.000 0.210 24 L C 2.456 179.218 176.870 -0.179 0.000 1.073 24 L CA 1.988 56.645 54.840 -0.304 0.000 0.748 24 L CB -1.388 40.294 42.059 -0.629 0.000 0.891 24 L HN 0.199 nan 8.230 nan 0.000 0.431 25 T N -0.390 114.090 114.554 -0.124 0.000 2.652 25 T HA -0.198 4.183 4.350 0.052 0.000 0.267 25 T C 1.526 176.233 174.700 0.012 0.000 1.039 25 T CA 1.584 63.651 62.100 -0.057 0.000 1.153 25 T CB -0.520 68.329 68.868 -0.032 0.000 0.863 25 T HN 0.395 nan 8.240 nan 0.000 0.428 26 D N 0.931 121.370 120.400 0.064 0.000 2.133 26 D HA -0.080 4.591 4.640 0.052 0.000 0.192 26 D C 2.050 178.433 176.300 0.137 0.000 1.001 26 D CA 0.954 55.067 54.000 0.189 0.000 0.844 26 D CB -0.459 40.508 40.800 0.279 0.000 0.944 26 D HN 0.376 nan 8.370 nan 0.000 0.447 27 I N 0.063 120.574 120.570 -0.098 0.000 2.202 27 I HA -0.227 3.975 4.170 0.052 0.000 0.242 27 I C 2.368 178.509 176.117 0.040 0.000 1.091 27 I CA 0.406 61.629 61.300 -0.128 0.000 1.368 27 I CB -0.190 37.755 38.000 -0.092 0.000 1.058 27 I HN 0.020 nan 8.210 nan 0.000 0.410 28 L N 0.824 122.053 121.223 0.010 0.000 1.990 28 L HA -0.290 4.082 4.340 0.052 0.000 0.213 28 L C 2.521 179.407 176.870 0.026 0.000 1.072 28 L CA 1.984 56.838 54.840 0.023 0.000 0.755 28 L CB -0.778 41.272 42.059 -0.013 0.000 0.889 28 L HN 0.247 nan 8.230 nan 0.000 0.432 29 Q N -1.508 118.294 119.800 0.004 0.000 2.084 29 Q HA -0.247 4.125 4.340 0.052 0.000 0.202 29 Q C 2.169 178.104 176.000 -0.109 0.000 0.978 29 Q CA 1.989 57.730 55.803 -0.103 0.000 0.844 29 Q CB -0.307 28.356 28.738 -0.124 0.000 0.898 29 Q HN 0.657 nan 8.270 nan 0.000 0.426 30 H N 0.157 119.214 119.070 -0.021 0.000 2.321 30 H HA -0.142 4.446 4.556 0.052 0.000 0.300 30 H C 2.089 177.414 175.328 -0.005 0.000 1.087 30 H CA 1.730 57.785 56.048 0.011 0.000 1.319 30 H CB -0.003 29.816 29.762 0.096 0.000 1.379 30 H HN 0.248 nan 8.280 nan 0.000 0.501 31 Q N 0.622 120.493 119.800 0.118 0.000 2.084 31 Q HA -0.129 4.243 4.340 0.052 0.000 0.202 31 Q C 2.155 178.203 176.000 0.080 0.000 0.978 31 Q CA 1.936 57.792 55.803 0.089 0.000 0.844 31 Q CB -0.096 28.732 28.738 0.150 0.000 0.898 31 Q HN 0.725 nan 8.270 nan 0.000 0.426 32 I N -2.761 117.843 120.570 0.056 0.000 2.830 32 I HA -0.096 4.105 4.170 0.052 0.000 0.263 32 I C 1.719 177.859 176.117 0.039 0.000 1.230 32 I CA 0.797 62.141 61.300 0.073 0.000 1.480 32 I CB -0.219 37.822 38.000 0.067 0.000 1.095 32 I HN 0.031 nan 8.210 nan 0.000 0.455 33 R N 1.222 121.700 120.500 -0.036 0.000 2.240 33 R HA 0.219 4.590 4.340 0.052 0.000 0.203 33 R C 2.025 178.333 176.300 0.013 0.000 1.011 33 R CA 0.978 57.050 56.100 -0.046 0.000 1.007 33 R CB 0.152 30.363 30.300 -0.148 0.000 0.911 33 R HN 0.545 nan 8.270 nan 0.000 0.468 34 A N 0.281 123.122 122.820 0.034 0.000 2.026 34 A HA 0.174 4.526 4.320 0.052 0.000 0.201 34 A C 0.631 178.252 177.584 0.062 0.000 1.318 34 A CA 0.040 52.100 52.037 0.038 0.000 0.857 34 A CB 0.837 19.849 19.000 0.019 0.000 0.939 34 A HN 0.007 nan 8.150 nan 0.000 0.476 35 V N 3.061 123.025 119.914 0.084 0.000 2.294 35 V HA 0.310 4.461 4.120 0.052 0.000 0.272 35 V C -2.699 173.495 176.094 0.167 0.000 1.027 35 V CA -1.846 60.515 62.300 0.101 0.000 0.823 35 V CB 0.830 32.710 31.823 0.095 0.000 1.030 35 V HN 0.220 nan 8.190 nan 0.000 0.457 36 P HA 0.085 nan 4.420 nan 0.000 0.268 36 P C -0.506 176.953 177.300 0.265 0.000 1.205 36 P CA -0.271 62.974 63.100 0.242 0.000 0.771 36 P CB 0.366 32.186 31.700 0.200 0.000 0.858 37 F N 3.789 123.868 119.950 0.215 0.000 2.502 37 F HA 0.246 4.803 4.527 0.051 0.000 0.371 37 F C 0.416 176.369 175.800 0.255 0.000 1.083 37 F CA 0.214 58.370 58.000 0.260 0.000 1.174 37 F CB -0.005 39.178 39.000 0.306 0.000 1.096 37 F HN 0.392 nan 8.300 nan 0.000 0.545 38 E N 3.136 123.106 120.200 -0.383 0.000 2.407 38 E HA 0.304 4.685 4.350 0.052 0.000 0.279 38 E C -1.414 174.902 176.600 -0.474 0.000 1.012 38 E CA -0.975 55.211 56.400 -0.357 0.000 0.800 38 E CB 1.029 30.584 29.700 -0.243 0.000 1.276 38 E HN 0.385 nan 8.360 nan 0.000 0.452 39 N N 1.816 120.179 118.700 -0.562 0.000 2.377 39 N HA 0.123 4.895 4.740 0.052 0.000 0.259 39 N C 0.203 175.454 175.510 -0.433 0.000 1.332 39 N CA -0.297 52.417 53.050 -0.559 0.000 0.877 39 N CB -0.141 38.025 38.487 -0.535 0.000 1.299 39 N HN 0.619 nan 8.380 nan 0.000 0.501 40 L N -0.355 120.646 121.223 -0.371 0.000 2.191 40 L HA -0.054 4.317 4.340 0.052 0.000 0.212 40 L C 1.559 178.294 176.870 -0.226 0.000 1.103 40 L CA 0.775 55.455 54.840 -0.267 0.000 0.769 40 L CB -0.498 41.410 42.059 -0.251 0.000 0.908 40 L HN 0.116 nan 8.230 nan 0.000 0.438 41 N N 0.822 119.352 118.700 -0.283 0.000 2.094 41 N HA -0.195 4.576 4.740 0.052 0.000 0.191 41 N C 1.831 177.166 175.510 -0.291 0.000 1.023 41 N CA 1.397 54.284 53.050 -0.272 0.000 0.857 41 N CB -0.283 38.016 38.487 -0.313 0.000 1.013 41 N HN 0.278 nan 8.380 nan 0.000 0.426 42 I N -0.021 120.322 120.570 -0.379 0.000 2.248 42 I HA -0.274 3.928 4.170 0.052 0.000 0.248 42 I C 1.222 176.995 176.117 -0.573 0.000 1.107 42 I CA 1.244 62.254 61.300 -0.485 0.000 1.373 42 I CB -0.269 37.386 38.000 -0.575 0.000 1.055 42 I HN 0.344 nan 8.210 nan 0.000 0.418 43 H N -1.116 117.813 119.070 -0.235 0.000 2.526 43 H HA 0.178 4.765 4.556 0.052 0.000 0.274 43 H C 1.490 176.720 175.328 -0.163 0.000 0.999 43 H CA 0.296 56.226 56.048 -0.196 0.000 1.157 43 H CB 0.367 29.987 29.762 -0.237 0.000 1.407 43 H HN 0.390 nan 8.280 nan 0.000 0.568 44 C N -0.273 118.957 119.300 -0.117 0.000 3.038 44 C HA 0.317 4.808 4.460 0.052 0.000 0.279 44 C C 1.860 176.784 174.990 -0.110 0.000 1.276 44 C CA 0.517 59.474 59.018 -0.103 0.000 1.697 44 C CB -0.220 27.454 27.740 -0.111 0.000 2.032 44 C HN 0.802 nan 8.230 nan 0.000 0.636 45 G N 1.537 110.252 108.800 -0.142 0.000 2.141 45 G HA2 -0.165 3.827 3.960 0.052 0.000 0.242 45 G HA3 -0.165 3.827 3.960 0.052 0.000 0.242 45 G C -0.494 174.328 174.900 -0.130 0.000 0.982 45 G CA 0.319 45.343 45.100 -0.128 0.000 0.662 45 G HN 0.472 nan 8.290 nan 0.000 0.527 46 D N 0.114 120.420 120.400 -0.156 0.000 2.385 46 D HA 0.753 5.424 4.640 0.052 0.000 0.254 46 D C 0.737 176.926 176.300 -0.186 0.000 1.053 46 D CA 0.532 54.441 54.000 -0.152 0.000 0.992 46 D CB 1.430 42.142 40.800 -0.148 0.000 1.145 46 D HN 0.573 nan 8.370 nan 0.000 0.523 47 A N 0.660 123.382 122.820 -0.163 0.000 2.264 47 A HA 0.541 4.892 4.320 0.052 0.000 0.304 47 A C -0.175 177.265 177.584 -0.240 0.000 1.100 47 A CA -0.515 51.418 52.037 -0.173 0.000 0.839 47 A CB 0.468 19.405 19.000 -0.104 0.000 1.121 47 A HN 0.421 nan 8.150 nan 0.000 0.496 48 M N 2.644 122.068 119.600 -0.294 0.000 2.069 48 M HA 0.227 4.739 4.480 0.052 0.000 0.349 48 M C -1.014 175.217 176.300 -0.114 0.000 1.194 48 M CA -0.468 54.605 55.300 -0.378 0.000 1.081 48 M CB 0.169 32.249 32.600 -0.867 0.000 1.500 48 M HN 0.529 nan 8.290 nan 0.000 0.438 49 D N 2.727 123.078 120.400 -0.083 0.000 2.350 49 D HA 0.113 4.785 4.640 0.052 0.000 0.249 49 D C 0.829 177.175 176.300 0.077 0.000 1.119 49 D CA -0.287 53.713 54.000 -0.001 0.000 0.886 49 D CB 2.267 43.053 40.800 -0.023 0.000 1.195 49 D HN 0.407 nan 8.370 nan 0.000 0.437 50 L N 1.817 123.103 121.223 0.105 0.000 2.463 50 L HA 0.240 4.612 4.340 0.052 0.000 0.219 50 L C 1.100 178.072 176.870 0.169 0.000 1.088 50 L CA 0.593 55.523 54.840 0.150 0.000 0.849 50 L CB -0.170 41.965 42.059 0.126 0.000 1.012 50 L HN 0.409 nan 8.230 nan 0.000 0.468 51 G N -0.415 108.450 108.800 0.108 0.000 2.398 51 G HA2 0.189 4.181 3.960 0.052 0.000 0.246 51 G HA3 0.189 4.181 3.960 0.052 0.000 0.246 51 G C 0.764 175.692 174.900 0.046 0.000 1.289 51 G CA -0.190 44.968 45.100 0.096 0.000 0.869 51 G HN 0.219 nan 8.290 nan 0.000 0.543 52 L N 1.706 122.924 121.223 -0.009 0.000 2.083 52 L HA -0.061 4.310 4.340 0.052 0.000 0.209 52 L C 2.560 179.316 176.870 -0.191 0.000 1.083 52 L CA 1.947 56.626 54.840 -0.268 0.000 0.752 52 L CB -0.617 41.193 42.059 -0.414 0.000 0.899 52 L HN 0.781 nan 8.230 nan 0.000 0.433 53 E N -0.511 119.610 120.200 -0.133 0.000 2.038 53 E HA -0.259 4.122 4.350 0.052 0.000 0.195 53 E C 2.165 178.739 176.600 -0.043 0.000 1.000 53 E CA 1.352 57.686 56.400 -0.111 0.000 0.803 53 E CB -0.362 29.285 29.700 -0.088 0.000 0.750 53 E HN 0.644 nan 8.360 nan 0.000 0.448 54 A N 1.133 123.934 122.820 -0.032 0.000 1.902 54 A HA -0.175 4.176 4.320 0.052 0.000 0.217 54 A C 2.204 179.772 177.584 -0.026 0.000 1.181 54 A CA 1.151 53.174 52.037 -0.023 0.000 0.623 54 A CB -0.625 18.362 19.000 -0.020 0.000 0.818 54 A HN 0.141 nan 8.150 nan 0.000 0.443 55 I N -1.950 118.603 120.570 -0.029 0.000 2.163 55 I HA -0.255 3.947 4.170 0.052 0.000 0.243 55 I C 2.346 178.430 176.117 -0.056 0.000 1.085 55 I CA 1.717 62.993 61.300 -0.039 0.000 1.347 55 I CB -0.331 37.648 38.000 -0.034 0.000 1.044 55 I HN 0.458 nan 8.210 nan 0.000 0.408 56 F N 1.743 121.572 119.950 -0.202 0.000 2.102 56 F HA -0.307 4.249 4.527 0.048 0.000 0.298 56 F C 2.173 177.891 175.800 -0.136 0.000 1.105 56 F CA 2.189 60.055 58.000 -0.224 0.000 1.239 56 F CB -0.203 38.562 39.000 -0.391 0.000 0.991 56 F HN 0.074 nan 8.300 nan 0.000 0.474 57 D N -0.506 119.942 120.400 0.081 0.000 2.117 57 D HA -0.182 4.490 4.640 0.052 0.000 0.198 57 D C 2.135 178.396 176.300 -0.064 0.000 0.982 57 D CA 1.516 55.538 54.000 0.036 0.000 0.828 57 D CB -0.096 40.726 40.800 0.036 0.000 0.967 57 D HN 0.443 nan 8.370 nan 0.000 0.464 58 Q N -0.558 119.197 119.800 -0.076 0.000 2.016 58 Q HA -0.072 4.299 4.340 0.052 0.000 0.200 58 Q C 2.379 178.310 176.000 -0.116 0.000 0.978 58 Q CA 1.210 56.958 55.803 -0.092 0.000 0.833 58 Q CB 0.066 28.749 28.738 -0.091 0.000 0.895 58 Q HN 0.189 nan 8.270 nan 0.000 0.427 59 V N -0.078 119.752 119.914 -0.141 0.000 2.283 59 V HA -0.190 3.962 4.120 0.052 0.000 0.243 59 V C 2.143 178.113 176.094 -0.206 0.000 1.039 59 V CA 1.401 63.616 62.300 -0.141 0.000 1.016 59 V CB -0.396 31.364 31.823 -0.104 0.000 0.650 59 V HN 0.167 nan 8.190 nan 0.000 0.449 60 V N -0.160 119.522 119.914 -0.386 0.000 2.302 60 V HA -0.116 4.036 4.120 0.052 0.000 0.243 60 V C 2.506 178.443 176.094 -0.261 0.000 1.036 60 V CA 1.787 63.812 62.300 -0.458 0.000 1.020 60 V CB -0.685 30.493 31.823 -1.074 0.000 0.657 60 V HN 0.417 nan 8.190 nan 0.000 0.453 61 R N -0.174 120.203 120.500 -0.205 0.000 2.127 61 R HA 0.100 4.472 4.340 0.052 0.000 0.217 61 R C 2.172 178.435 176.300 -0.062 0.000 1.074 61 R CA 0.627 56.681 56.100 -0.078 0.000 0.991 61 R CB -0.083 30.212 30.300 -0.008 0.000 0.895 61 R HN 0.418 nan 8.270 nan 0.000 0.450 62 R N 0.331 120.786 120.500 -0.077 0.000 2.334 62 R HA 0.144 4.516 4.340 0.052 0.000 0.216 62 R C 0.040 176.303 176.300 -0.061 0.000 0.905 62 R CA -0.139 55.924 56.100 -0.061 0.000 1.064 62 R CB 0.226 30.488 30.300 -0.063 0.000 1.046 62 R HN 0.148 nan 8.270 nan 0.000 0.508 63 N N 1.474 120.131 118.700 -0.072 0.000 2.747 63 N HA -0.162 4.610 4.740 0.052 0.000 0.249 63 N C -0.677 174.806 175.510 -0.044 0.000 1.107 63 N CA 0.907 53.923 53.050 -0.056 0.000 0.707 63 N CB -0.341 38.124 38.487 -0.036 0.000 1.054 63 N HN 0.187 nan 8.380 nan 0.000 0.555 64 R N -0.126 120.338 120.500 -0.061 0.000 2.549 64 R HA 0.665 5.036 4.340 0.052 0.000 0.259 64 R C 1.222 177.497 176.300 -0.041 0.000 1.095 64 R CA 0.047 56.111 56.100 -0.060 0.000 1.148 64 R CB 0.355 30.602 30.300 -0.087 0.000 1.181 64 R HN 0.174 nan 8.270 nan 0.000 0.571 65 G N -1.581 107.195 108.800 -0.041 0.000 3.008 65 G HA2 0.666 4.658 3.960 0.052 0.000 0.181 65 G HA3 0.666 4.658 3.960 0.052 0.000 0.181 65 G C -0.615 174.255 174.900 -0.049 0.000 1.309 65 G CA -0.120 44.977 45.100 -0.005 0.000 1.009 65 G HN 0.666 nan 8.290 nan 0.000 0.584 66 G N -2.294 106.495 108.800 -0.020 0.000 2.428 66 G HA2 0.465 4.457 3.960 0.052 0.000 0.304 66 G HA3 0.465 4.457 3.960 0.052 0.000 0.304 66 G C -1.221 173.698 174.900 0.033 0.000 1.303 66 G CA -0.094 44.957 45.100 -0.081 0.000 0.825 66 G HN 1.078 nan 8.290 nan 0.000 0.484 70 Q N 0.484 120.460 119.800 0.294 0.000 2.389 70 Q HA 0.024 4.396 4.340 0.052 0.000 0.201 70 Q C 2.116 178.236 176.000 0.200 0.000 0.956 70 Q CA 1.395 57.346 55.803 0.247 0.000 0.871 70 Q CB 0.401 29.264 28.738 0.208 0.000 0.990 70 Q HN 0.405 nan 8.270 nan 0.000 0.554 71 V N -0.574 119.474 119.914 0.224 0.000 2.548 71 V HA -0.067 4.085 4.120 0.052 0.000 0.249 71 V C 1.374 177.585 176.094 0.195 0.000 1.055 71 V CA 1.521 63.946 62.300 0.208 0.000 1.065 71 V CB -0.438 31.534 31.823 0.249 0.000 0.681 71 V HN 0.211 nan 8.190 nan 0.000 0.462 72 N N -0.146 118.652 118.700 0.163 0.000 2.409 72 N HA -0.067 4.704 4.740 0.052 0.000 0.179 72 N C 1.771 177.378 175.510 0.163 0.000 1.032 72 N CA 1.559 54.675 53.050 0.111 0.000 0.898 72 N CB -0.560 37.923 38.487 -0.007 0.000 0.971 72 N HN 0.826 nan 8.380 nan 0.000 0.441 73 H N -0.096 118.994 119.070 0.033 0.000 2.333 73 H HA -0.022 4.562 4.556 0.046 0.000 0.302 73 H C 2.011 177.453 175.328 0.190 0.000 1.075 73 H CA 0.651 56.735 56.048 0.059 0.000 1.348 73 H CB 0.171 29.933 29.762 -0.000 0.000 1.393 73 H HN -0.004 nan 8.280 nan 0.000 0.509 74 L N 0.861 122.184 121.223 0.167 0.000 2.012 74 L HA -0.182 4.189 4.340 0.052 0.000 0.210 74 L C 2.392 179.371 176.870 0.182 0.000 1.073 74 L CA 1.334 56.261 54.840 0.145 0.000 0.748 74 L CB -0.781 41.357 42.059 0.133 0.000 0.891 74 L HN 0.332 nan 8.230 nan 0.000 0.431 75 L N -1.493 119.830 121.223 0.166 0.000 2.046 75 L HA -0.243 4.128 4.340 0.052 0.000 0.208 75 L C 2.381 179.287 176.870 0.059 0.000 1.077 75 L CA 1.964 56.857 54.840 0.089 0.000 0.747 75 L CB -1.040 41.091 42.059 0.119 0.000 0.896 75 L HN 0.501 nan 8.230 nan 0.000 0.432 76 Y N -1.190 119.141 120.300 0.053 0.000 2.114 76 Y HA -0.353 4.258 4.550 0.103 0.000 0.282 76 Y C 2.355 178.283 175.900 0.047 0.000 1.165 76 Y CA 2.352 60.486 58.100 0.056 0.000 1.148 76 Y CB -0.842 37.691 38.460 0.122 0.000 0.972 76 Y HN 0.438 nan 8.280 nan 0.000 0.504 77 W N 1.009 122.329 121.300 0.032 0.000 2.335 77 W HA -0.233 4.477 4.660 0.084 0.000 0.311 77 W C 2.443 178.807 176.519 -0.258 0.000 1.213 77 W CA 2.878 60.161 57.345 -0.103 0.000 1.274 77 W CB -0.886 28.530 29.460 -0.074 0.000 1.148 77 W HN 0.157 nan 8.180 nan 0.000 0.498 78 A N 0.562 123.050 122.820 -0.553 0.000 1.883 78 A HA -0.197 4.154 4.320 0.052 0.000 0.217 78 A C 2.151 179.379 177.584 -0.594 0.000 1.186 78 A CA 2.076 53.523 52.037 -0.983 0.000 0.624 78 A CB -1.168 17.116 19.000 -1.193 0.000 0.822 78 A HN 0.429 nan 8.150 nan 0.000 0.444 79 L N -0.181 120.840 121.223 -0.336 0.000 2.056 79 L HA -0.154 4.217 4.340 0.052 0.000 0.207 79 L C 3.024 179.807 176.870 -0.145 0.000 1.078 79 L CA 1.803 56.587 54.840 -0.094 0.000 0.749 79 L CB -0.965 41.041 42.059 -0.088 0.000 0.901 79 L HN 0.672 nan 8.230 nan 0.000 0.433 80 T N -4.641 109.682 114.554 -0.384 0.000 2.812 80 T HA -0.156 4.226 4.350 0.052 0.000 0.264 80 T C 1.845 176.332 174.700 -0.355 0.000 1.042 80 T CA 1.553 63.425 62.100 -0.380 0.000 1.140 80 T CB -0.748 67.784 68.868 -0.560 0.000 0.870 80 T HN 0.152 nan 8.240 nan 0.000 0.445 81 T N 3.252 117.482 114.554 -0.539 0.000 2.699 81 T HA -0.066 4.315 4.350 0.052 0.000 0.268 81 T C 1.870 176.379 174.700 -0.319 0.000 1.036 81 T CA 1.790 63.572 62.100 -0.530 0.000 1.147 81 T CB -0.636 67.639 68.868 -0.987 0.000 0.862 81 T HN 0.771 nan 8.240 nan 0.000 0.446 82 I N -1.753 118.658 120.570 -0.265 0.000 3.419 82 I HA 0.416 4.617 4.170 0.052 0.000 0.286 82 I C 1.516 177.499 176.117 -0.224 0.000 1.268 82 I CA 0.605 61.808 61.300 -0.161 0.000 1.414 82 I CB -0.141 37.839 38.000 -0.034 0.000 1.074 82 I HN 0.340 nan 8.210 nan 0.000 0.457 83 G N 0.850 109.513 108.800 -0.228 0.000 2.159 83 G HA2 -0.180 3.811 3.960 0.052 0.000 0.170 83 G HA3 -0.180 3.811 3.960 0.052 0.000 0.170 83 G C -0.177 174.580 174.900 -0.238 0.000 1.007 83 G CA -0.591 44.373 45.100 -0.227 0.000 0.672 83 G HN 0.244 nan 8.290 nan 0.000 0.507 84 F N 1.819 121.692 119.950 -0.128 0.000 2.495 84 F HA 0.397 4.879 4.527 -0.075 0.000 0.365 84 F C 1.108 176.839 175.800 -0.115 0.000 1.090 84 F CA -0.257 57.679 58.000 -0.106 0.000 1.235 84 F CB 0.926 39.859 39.000 -0.111 0.000 1.119 84 F HN 0.185 nan 8.300 nan 0.000 0.562 85 E N 2.769 123.057 120.200 0.146 0.000 2.159 85 E HA 0.173 4.555 4.350 0.052 0.000 0.272 85 E C -0.994 175.647 176.600 0.068 0.000 1.138 85 E CA -0.007 56.435 56.400 0.071 0.000 0.915 85 E CB 0.277 30.016 29.700 0.065 0.000 1.028 85 E HN 0.608 nan 8.360 nan 0.000 0.423 86 T N 3.363 117.931 114.554 0.022 0.000 2.876 86 T HA 0.408 4.789 4.350 0.052 0.000 0.289 86 T C -0.762 174.046 174.700 0.180 0.000 1.014 86 T CA -0.713 61.408 62.100 0.035 0.000 0.986 86 T CB 1.916 70.718 68.868 -0.111 0.000 1.021 86 T HN 0.279 nan 8.240 nan 0.000 0.458 87 T N 3.065 117.731 114.554 0.187 0.000 2.881 87 T HA 0.460 4.842 4.350 0.052 0.000 0.290 87 T C -0.102 174.667 174.700 0.115 0.000 1.000 87 T CA -0.700 61.508 62.100 0.180 0.000 0.978 87 T CB 1.103 70.020 68.868 0.082 0.000 0.997 87 T HN 0.464 nan 8.240 nan 0.000 0.443 88 M N 3.745 123.362 119.600 0.028 0.000 2.200 88 M HA 0.415 4.926 4.480 0.052 0.000 0.355 88 M C -0.725 175.556 176.300 -0.032 0.000 1.283 88 M CA -0.033 55.216 55.300 -0.084 0.000 1.124 88 M CB 0.310 32.782 32.600 -0.215 0.000 1.625 88 M HN 0.316 nan 8.290 nan 0.000 0.463 89 L N 1.750 122.933 121.223 -0.067 0.000 2.370 89 L HA 0.789 5.160 4.340 0.052 0.000 0.266 89 L C 0.247 177.114 176.870 -0.006 0.000 1.002 89 L CA -0.969 53.855 54.840 -0.028 0.000 0.818 89 L CB 2.159 44.166 42.059 -0.086 0.000 1.325 89 L HN 0.741 nan 8.230 nan 0.000 0.418 90 G N 0.074 108.910 108.800 0.060 0.000 2.379 90 G HA2 0.662 4.654 3.960 0.052 0.000 0.327 90 G HA3 0.662 4.654 3.960 0.052 0.000 0.327 90 G C -0.590 174.215 174.900 -0.159 0.000 1.145 90 G CA -0.368 44.756 45.100 0.040 0.000 0.905 90 G HN 0.754 nan 8.290 nan 0.000 0.466 91 G N -0.483 108.144 108.800 -0.288 0.000 2.569 91 G HA2 0.631 4.623 3.960 0.052 0.000 0.300 91 G HA3 0.631 4.623 3.960 0.052 0.000 0.300 91 G C -1.844 172.775 174.900 -0.469 0.000 1.269 91 G CA -0.760 44.160 45.100 -0.300 0.000 0.959 91 G HN 0.497 nan 8.290 nan 0.000 0.478 92 Y N -0.264 120.244 120.300 0.348 0.000 2.361 92 Y HA 0.494 5.077 4.550 0.054 0.000 0.337 92 Y C 0.018 176.237 175.900 0.533 0.000 0.965 92 Y CA -0.984 57.339 58.100 0.372 0.000 1.091 92 Y CB 2.346 40.989 38.460 0.305 0.000 1.182 92 Y HN 0.302 nan 8.280 nan 0.000 0.450 93 V N 3.743 124.004 119.914 0.579 0.000 2.465 93 V HA 0.120 4.272 4.120 0.052 0.000 0.279 93 V C -0.464 175.904 176.094 0.456 0.000 1.045 93 V CA -0.952 61.685 62.300 0.561 0.000 0.938 93 V CB 0.833 32.936 31.823 0.468 0.000 0.986 93 V HN 0.682 nan 8.190 nan 0.000 0.467 94 Y N 3.612 124.053 120.300 0.235 0.000 2.442 94 Y HA 0.303 4.884 4.550 0.052 0.000 0.330 94 Y C 0.754 176.620 175.900 -0.057 0.000 1.129 94 Y CA 0.438 58.444 58.100 -0.157 0.000 1.365 94 Y CB 1.149 39.390 38.460 -0.364 0.000 1.233 94 Y HN 0.633 nan 8.280 nan 0.000 0.529 95 S N 4.224 119.482 115.700 -0.737 0.000 2.448 95 S HA 0.222 4.724 4.470 0.052 0.000 0.320 95 S C 0.707 174.735 174.600 -0.953 0.000 1.071 95 S CA -0.436 57.412 58.200 -0.586 0.000 1.113 95 S CB 0.871 63.857 63.200 -0.356 0.000 0.972 95 S HN 0.941 nan 8.310 nan 0.000 0.465 96 T N 6.430 120.575 114.554 -0.682 0.000 2.708 96 T HA -0.021 4.361 4.350 0.052 0.000 0.266 96 T C -0.857 173.537 174.700 -0.510 0.000 1.037 96 T CA 1.415 63.236 62.100 -0.466 0.000 1.146 96 T CB -0.859 67.826 68.868 -0.305 0.000 0.865 96 T HN 0.634 nan 8.240 nan 0.000 0.435 97 P HA 0.035 nan 4.420 nan 0.000 0.216 97 P C 1.252 178.388 177.300 -0.273 0.000 1.153 97 P CA 1.183 64.039 63.100 -0.408 0.000 0.848 97 P CB -0.156 31.316 31.700 -0.380 0.000 0.787 98 A N -0.105 122.528 122.820 -0.313 0.000 2.123 98 A HA -0.001 4.351 4.320 0.052 0.000 0.214 98 A C 1.001 178.440 177.584 -0.242 0.000 1.152 98 A CA 0.557 52.457 52.037 -0.229 0.000 0.728 98 A CB -0.880 18.000 19.000 -0.199 0.000 0.814 98 A HN 0.172 nan 8.150 nan 0.000 0.464 99 K N -0.962 119.221 120.400 -0.362 0.000 3.035 99 K HA -0.203 4.148 4.320 0.052 0.000 0.262 99 K C -0.683 175.791 176.600 -0.211 0.000 1.024 99 K CA 1.306 57.447 56.287 -0.243 0.000 0.748 99 K CB -1.664 30.811 32.500 -0.041 0.000 1.247 99 K HN 0.621 nan 8.250 nan 0.000 0.482 100 K N -0.237 119.889 120.400 -0.456 0.000 2.536 100 K HA 0.429 4.781 4.320 0.052 0.000 0.269 100 K C -0.933 175.476 176.600 -0.318 0.000 0.965 100 K CA -0.950 55.219 56.287 -0.195 0.000 0.860 100 K CB 1.188 33.640 32.500 -0.080 0.000 1.423 100 K HN -0.010 nan 8.250 nan 0.000 0.438 101 Y N 0.829 121.190 120.300 0.102 0.000 2.301 101 Y HA 0.101 4.682 4.550 0.053 0.000 0.325 101 Y C 0.979 176.958 175.900 0.131 0.000 1.203 101 Y CA -0.269 57.947 58.100 0.194 0.000 1.255 101 Y CB 1.160 39.784 38.460 0.274 0.000 1.232 101 Y HN 0.543 nan 8.280 nan 0.000 0.501 102 S N -0.045 115.862 115.700 0.344 0.000 2.558 102 S HA -0.046 4.455 4.470 0.052 0.000 0.288 102 S C 0.938 175.703 174.600 0.275 0.000 1.318 102 S CA -0.166 58.201 58.200 0.278 0.000 1.056 102 S CB 0.908 64.296 63.200 0.314 0.000 0.853 102 S HN 0.807 nan 8.310 nan 0.000 0.505 103 T N 2.999 117.655 114.554 0.170 0.000 2.746 103 T HA 0.107 4.489 4.350 0.052 0.000 0.267 103 T C 1.160 175.976 174.700 0.194 0.000 1.039 103 T CA 1.391 63.560 62.100 0.116 0.000 1.142 103 T CB -0.834 68.067 68.868 0.056 0.000 0.866 103 T HN 0.929 nan 8.240 nan 0.000 0.444 104 G N 0.640 109.555 108.800 0.191 0.000 2.503 104 G HA2 0.434 4.425 3.960 0.052 0.000 0.257 104 G HA3 0.434 4.425 3.960 0.052 0.000 0.257 104 G C -0.256 174.826 174.900 0.303 0.000 1.214 104 G CA -0.634 44.569 45.100 0.171 0.000 0.839 104 G HN 0.383 nan 8.290 nan 0.000 0.559 105 M N 3.655 123.365 119.600 0.185 0.000 3.237 105 M HA 0.230 4.741 4.480 0.052 0.000 0.266 105 M C 1.105 177.436 176.300 0.052 0.000 1.456 105 M CA -0.210 55.061 55.300 -0.049 0.000 1.593 105 M CB -0.329 32.184 32.600 -0.144 0.000 1.129 105 M HN 0.626 nan 8.290 nan 0.000 0.547 106 I N -1.069 119.573 120.570 0.120 0.000 3.793 106 I HA 0.221 4.423 4.170 0.052 0.000 0.315 106 I C 0.088 176.310 176.117 0.174 0.000 1.275 106 I CA -0.145 61.257 61.300 0.170 0.000 1.214 106 I CB -0.199 37.949 38.000 0.247 0.000 1.018 106 I HN 0.432 nan 8.210 nan 0.000 0.439 107 H N 1.452 120.526 119.070 0.007 0.000 2.622 107 H HA 0.740 5.330 4.556 0.057 0.000 0.363 107 H C -1.404 173.826 175.328 -0.164 0.000 1.151 107 H CA -1.280 54.718 56.048 -0.084 0.000 1.184 107 H CB 2.153 31.851 29.762 -0.107 0.000 1.643 107 H HN 0.164 nan 8.280 nan 0.000 0.531 108 L N 6.085 126.877 121.223 -0.718 0.000 2.356 108 L HA 0.551 4.922 4.340 0.052 0.000 0.277 108 L C -1.663 174.661 176.870 -0.911 0.000 0.996 108 L CA -0.489 53.877 54.840 -0.789 0.000 0.822 108 L CB 0.829 42.318 42.059 -0.951 0.000 1.256 108 L HN 0.689 nan 8.230 nan 0.000 0.413 109 L N 2.483 123.302 121.223 -0.674 0.000 2.250 109 L HA 0.789 5.160 4.340 0.052 0.000 0.252 109 L C -1.536 175.148 176.870 -0.309 0.000 1.054 109 L CA -1.051 53.483 54.840 -0.510 0.000 0.856 109 L CB 1.851 43.563 42.059 -0.579 0.000 1.443 109 L HN 0.485 nan 8.230 nan 0.000 0.427 110 L N 0.652 121.746 121.223 -0.215 0.000 2.354 110 L HA 0.602 4.973 4.340 0.052 0.000 0.269 110 L C -0.790 176.005 176.870 -0.124 0.000 1.005 110 L CA -0.449 54.325 54.840 -0.110 0.000 0.819 110 L CB 2.014 44.058 42.059 -0.025 0.000 1.311 110 L HN 0.714 nan 8.230 nan 0.000 0.423 111 Q N 1.659 121.419 119.800 -0.067 0.000 2.316 111 Q HA 0.628 4.999 4.340 0.052 0.000 0.264 111 Q C -1.767 174.229 176.000 -0.007 0.000 0.987 111 Q CA -0.597 55.175 55.803 -0.051 0.000 0.852 111 Q CB 2.279 30.989 28.738 -0.047 0.000 1.287 111 Q HN 0.490 nan 8.270 nan 0.000 0.448 112 V N 3.113 123.030 119.914 0.006 0.000 2.495 112 V HA 0.477 4.629 4.120 0.052 0.000 0.298 112 V C -0.405 175.761 176.094 0.120 0.000 1.031 112 V CA -0.658 61.653 62.300 0.019 0.000 0.871 112 V CB 2.005 33.752 31.823 -0.126 0.000 0.988 112 V HN 0.856 nan 8.190 nan 0.000 0.432 113 T N 5.999 120.628 114.554 0.125 0.000 2.797 113 T HA 0.732 5.114 4.350 0.052 0.000 0.279 113 T C -0.412 174.412 174.700 0.206 0.000 0.991 113 T CA -0.158 62.030 62.100 0.146 0.000 0.979 113 T CB 0.936 69.851 68.868 0.079 0.000 0.943 113 T HN 0.446 nan 8.240 nan 0.000 0.444 114 I N 2.628 123.345 120.570 0.245 0.000 2.497 114 I HA 0.246 4.447 4.170 0.052 0.000 0.284 114 I C -0.285 175.939 176.117 0.179 0.000 1.060 114 I CA -0.639 60.805 61.300 0.239 0.000 1.071 114 I CB 1.667 39.829 38.000 0.270 0.000 1.216 114 I HN 0.632 nan 8.210 nan 0.000 0.442 115 D N 5.372 125.841 120.400 0.115 0.000 2.689 115 D HA -0.192 4.480 4.640 0.052 0.000 0.237 115 D C 1.141 177.484 176.300 0.071 0.000 1.148 115 D CA 1.718 55.767 54.000 0.081 0.000 0.656 115 D CB -0.649 40.200 40.800 0.081 0.000 1.050 115 D HN 1.132 nan 8.370 nan 0.000 0.426 116 G N -0.197 108.639 108.800 0.060 0.000 2.184 116 G HA2 -0.371 3.621 3.960 0.052 0.000 0.264 116 G HA3 -0.371 3.621 3.960 0.052 0.000 0.264 116 G C 0.417 175.325 174.900 0.013 0.000 0.975 116 G CA 0.506 45.626 45.100 0.034 0.000 0.642 116 G HN 0.651 nan 8.290 nan 0.000 0.536 117 R N 0.580 121.099 120.500 0.032 0.000 2.393 117 R HA 0.479 4.851 4.340 0.052 0.000 0.310 117 R C -0.618 175.572 176.300 -0.184 0.000 0.968 117 R CA -0.759 55.293 56.100 -0.079 0.000 0.867 117 R CB 0.825 31.127 30.300 0.003 0.000 1.124 117 R HN 0.189 nan 8.270 nan 0.000 0.450 118 N N 2.656 121.125 118.700 -0.384 0.000 2.399 118 N HA 0.317 5.088 4.740 0.052 0.000 0.295 118 N C -1.178 173.953 175.510 -0.631 0.000 1.048 118 N CA -0.270 52.583 53.050 -0.328 0.000 0.886 118 N CB 1.615 39.977 38.487 -0.209 0.000 1.185 118 N HN 0.398 nan 8.380 nan 0.000 0.487 119 Y N 0.398 120.647 120.300 -0.086 0.000 2.512 119 Y HA 0.473 5.044 4.550 0.036 0.000 0.348 119 Y C 0.046 175.870 175.900 -0.126 0.000 0.990 119 Y CA -0.997 57.044 58.100 -0.099 0.000 1.033 119 Y CB 1.761 40.163 38.460 -0.097 0.000 1.259 119 Y HN 0.240 nan 8.280 nan 0.000 0.461 120 I N 3.445 124.028 120.570 0.021 0.000 2.359 120 I HA 0.438 4.640 4.170 0.052 0.000 0.294 120 I C -0.612 175.473 176.117 -0.053 0.000 0.987 120 I CA -0.823 60.433 61.300 -0.072 0.000 1.225 120 I CB 1.237 39.169 38.000 -0.113 0.000 1.366 120 I HN 0.294 nan 8.210 nan 0.000 0.466 121 V N 5.347 125.212 119.914 -0.082 0.000 2.638 121 V HA 0.512 4.664 4.120 0.052 0.000 0.306 121 V C -0.869 175.195 176.094 -0.050 0.000 1.052 121 V CA -0.546 61.714 62.300 -0.066 0.000 0.885 121 V CB 2.565 34.336 31.823 -0.086 0.000 0.999 121 V HN 0.704 nan 8.190 nan 0.000 0.424 122 D N 3.222 123.625 120.400 0.004 0.000 2.764 122 D HA 0.610 5.282 4.640 0.052 0.000 0.227 122 D C -0.030 176.349 176.300 0.133 0.000 1.347 122 D CA -0.082 53.962 54.000 0.073 0.000 0.953 122 D CB 2.272 43.167 40.800 0.159 0.000 1.476 122 D HN 0.605 nan 8.370 nan 0.000 0.585 123 A N 2.311 125.226 122.820 0.158 0.000 2.503 123 A HA 0.559 4.910 4.320 0.052 0.000 0.263 123 A C 1.011 178.761 177.584 0.277 0.000 1.258 123 A CA 0.305 52.460 52.037 0.197 0.000 0.936 123 A CB 0.366 19.469 19.000 0.171 0.000 1.070 123 A HN 0.476 nan 8.150 nan 0.000 0.522 124 G N -2.127 106.869 108.800 0.326 0.000 4.552 124 G HA2 0.373 4.365 3.960 0.052 0.000 0.281 124 G HA3 0.373 4.365 3.960 0.052 0.000 0.281 124 G C 0.127 175.249 174.900 0.370 0.000 1.037 124 G CA 0.151 45.514 45.100 0.438 0.000 0.806 124 G HN 0.257 nan 8.290 nan 0.000 0.495 125 F N 1.155 121.076 119.950 -0.049 0.000 2.592 125 F HA 0.473 5.031 4.527 0.051 0.000 0.280 125 F C 1.370 176.679 175.800 -0.818 0.000 1.083 125 F CA 1.370 59.135 58.000 -0.393 0.000 1.365 125 F CB 0.934 39.881 39.000 -0.089 0.000 1.100 125 F HN 0.460 nan 8.300 nan 0.000 0.633 126 G N 1.206 109.851 108.800 -0.258 0.000 2.710 126 G HA2 -0.007 3.984 3.960 0.052 0.000 0.668 126 G HA3 -0.007 3.984 3.960 0.052 0.000 0.668 126 G C -0.237 174.735 174.900 0.119 0.000 1.320 126 G CA -0.466 44.523 45.100 -0.186 0.000 0.860 126 G HN 0.603 nan 8.290 nan 0.000 0.538 127 R N -2.051 118.562 120.500 0.187 0.000 3.878 127 R HA -0.211 4.161 4.340 0.052 0.000 0.446 127 R C 2.126 178.518 176.300 0.153 0.000 0.241 127 R CA 2.938 59.133 56.100 0.159 0.000 1.411 127 R CB -1.819 28.534 30.300 0.089 0.000 1.019 127 R HN 2.166 nan 8.270 nan 0.000 0.555 128 S N -0.705 114.969 115.700 -0.043 0.000 2.660 128 S HA 0.179 4.680 4.470 0.052 0.000 0.227 128 S C 0.702 175.137 174.600 -0.276 0.000 0.948 128 S CA 0.080 58.239 58.200 -0.068 0.000 0.948 128 S CB 0.000 63.111 63.200 -0.149 0.000 0.779 128 S HN 0.466 nan 8.310 nan 0.000 0.487 129 Y N 0.846 121.277 120.300 0.219 0.000 2.457 129 Y HA 0.412 4.992 4.550 0.051 0.000 0.263 129 Y C 1.102 177.200 175.900 0.331 0.000 1.164 129 Y CA -0.638 57.621 58.100 0.266 0.000 1.274 129 Y CB -0.068 38.613 38.460 0.369 0.000 1.097 129 Y HN 0.323 nan 8.280 nan 0.000 0.523 130 Q N 2.578 122.626 119.800 0.414 0.000 2.314 130 Q HA 0.246 4.617 4.340 0.052 0.000 0.257 130 Q C 0.004 176.227 176.000 0.373 0.000 0.975 130 Q CA -0.489 55.545 55.803 0.384 0.000 0.933 130 Q CB 0.454 29.440 28.738 0.414 0.000 1.195 130 Q HN 0.442 nan 8.270 nan 0.000 0.426 131 M N 1.664 121.306 119.600 0.071 0.000 2.252 131 M HA 0.134 4.645 4.480 0.052 0.000 0.333 131 M C -0.634 175.873 176.300 0.346 0.000 1.111 131 M CA 0.346 55.564 55.300 -0.137 0.000 1.140 131 M CB 0.625 32.945 32.600 -0.467 0.000 1.538 131 M HN 0.589 nan 8.290 nan 0.000 0.448 132 W N 1.065 122.368 121.300 0.006 0.000 3.107 132 W HA 0.301 4.991 4.660 0.051 0.000 0.293 132 W C 0.123 176.642 176.519 -0.001 0.000 1.239 132 W CA -0.054 57.309 57.345 0.029 0.000 1.653 132 W CB 0.124 29.613 29.460 0.050 0.000 1.068 132 W HN 0.641 nan 8.180 nan 0.000 0.615 133 Q N -0.581 119.326 119.800 0.177 0.000 2.421 133 Q HA 0.317 4.688 4.340 0.052 0.000 0.280 133 Q C -2.538 173.462 176.000 -0.001 0.000 1.085 133 Q CA -2.322 53.524 55.803 0.072 0.000 0.807 133 Q CB 2.494 31.285 28.738 0.088 0.000 1.405 133 Q HN -0.422 nan 8.270 nan 0.000 0.419 134 P HA -0.015 nan 4.420 nan 0.000 0.266 134 P C -1.021 176.325 177.300 0.076 0.000 1.195 134 P CA 0.407 63.492 63.100 -0.024 0.000 0.768 134 P CB 0.423 32.038 31.700 -0.141 0.000 0.838 135 L N 3.078 124.344 121.223 0.073 0.000 2.282 135 L HA 0.273 4.645 4.340 0.052 0.000 0.288 135 L C 0.915 177.857 176.870 0.120 0.000 1.033 135 L CA -0.581 54.309 54.840 0.082 0.000 0.807 135 L CB 0.655 42.708 42.059 -0.010 0.000 1.209 135 L HN 0.321 nan 8.230 nan 0.000 0.423 136 E N 2.763 123.021 120.200 0.097 0.000 2.413 136 E HA 0.029 4.410 4.350 0.052 0.000 0.263 136 E C -0.430 176.096 176.600 -0.125 0.000 1.015 136 E CA -0.434 55.886 56.400 -0.133 0.000 0.916 136 E CB 1.076 30.724 29.700 -0.086 0.000 0.947 136 E HN 0.257 nan 8.360 nan 0.000 0.440 137 L N 5.479 126.551 121.223 -0.252 0.000 2.399 137 L HA 0.162 4.534 4.340 0.052 0.000 0.257 137 L C -1.165 175.644 176.870 -0.101 0.000 1.236 137 L CA 0.293 54.950 54.840 -0.304 0.000 1.144 137 L CB -0.219 41.558 42.059 -0.470 0.000 1.379 137 L HN 0.415 nan 8.230 nan 0.000 0.414 138 I N 1.914 122.548 120.570 0.107 0.000 2.476 138 I HA 0.150 4.351 4.170 0.052 0.000 0.281 138 I C 0.235 176.546 176.117 0.323 0.000 1.040 138 I CA -0.351 61.072 61.300 0.205 0.000 1.094 138 I CB 1.614 39.672 38.000 0.096 0.000 1.219 138 I HN 0.262 nan 8.210 nan 0.000 0.450 139 S N 4.543 120.468 115.700 0.375 0.000 2.506 139 S HA 0.352 4.853 4.470 0.052 0.000 0.291 139 S C 1.249 175.918 174.600 0.116 0.000 1.230 139 S CA 1.112 59.433 58.200 0.201 0.000 1.107 139 S CB -0.164 62.980 63.200 -0.093 0.000 0.942 139 S HN 1.132 nan 8.310 nan 0.000 0.502 140 G N 3.747 112.626 108.800 0.132 0.000 2.175 140 G HA2 -0.246 3.746 3.960 0.052 0.000 0.244 140 G HA3 -0.246 3.746 3.960 0.052 0.000 0.244 140 G C 0.049 175.007 174.900 0.097 0.000 0.982 140 G CA 0.324 45.480 45.100 0.093 0.000 0.641 140 G HN 0.839 nan 8.290 nan 0.000 0.527 141 K N 1.603 122.072 120.400 0.115 0.000 2.322 141 K HA 0.327 4.678 4.320 0.052 0.000 0.283 141 K C -0.310 176.351 176.600 0.101 0.000 1.042 141 K CA -0.380 55.965 56.287 0.096 0.000 0.958 141 K CB 0.269 32.827 32.500 0.096 0.000 0.984 141 K HN 0.200 nan 8.250 nan 0.000 0.473 142 D N 4.938 125.386 120.400 0.080 0.000 2.383 142 D HA 0.007 4.678 4.640 0.052 0.000 0.252 142 D C -0.424 175.923 176.300 0.077 0.000 1.166 142 D CA 0.409 54.453 54.000 0.073 0.000 0.879 142 D CB 1.118 41.948 40.800 0.049 0.000 1.164 142 D HN 0.516 nan 8.370 nan 0.000 0.462 143 Q N 2.402 122.260 119.800 0.097 0.000 2.700 143 Q HA 0.275 4.646 4.340 0.052 0.000 0.249 143 Q C -2.510 173.553 176.000 0.105 0.000 1.033 143 Q CA -1.743 54.129 55.803 0.114 0.000 0.804 143 Q CB 1.754 30.583 28.738 0.152 0.000 1.164 143 Q HN 0.154 nan 8.270 nan 0.000 0.500 144 P HA 0.006 nan 4.420 nan 0.000 0.271 144 P C -0.612 176.697 177.300 0.014 0.000 1.220 144 P CA 0.348 63.444 63.100 -0.007 0.000 0.768 144 P CB 0.793 32.482 31.700 -0.019 0.000 0.848 145 Q N 0.862 120.639 119.800 -0.040 0.000 2.605 145 Q HA 0.294 4.666 4.340 0.052 0.000 0.296 145 Q C 0.932 176.784 176.000 -0.247 0.000 1.056 145 Q CA -1.026 54.751 55.803 -0.042 0.000 0.778 145 Q CB 1.461 30.267 28.738 0.113 0.000 1.497 145 Q HN -0.054 nan 8.270 nan 0.000 0.443 146 V N 1.117 120.841 119.914 -0.317 0.000 2.287 146 V HA -0.207 3.944 4.120 0.052 0.000 0.248 146 V C -1.167 174.284 176.094 -1.072 0.000 1.053 146 V CA 2.215 64.175 62.300 -0.566 0.000 1.027 146 V CB -1.286 30.233 31.823 -0.506 0.000 0.646 146 V HN 0.677 nan 8.190 nan 0.000 0.447 147 P HA -0.032 nan 4.420 nan 0.000 0.218 147 P C 0.226 176.854 177.300 -1.121 0.000 1.149 147 P CA 1.497 63.401 63.100 -1.994 0.000 0.817 147 P CB -0.134 30.802 31.700 -1.274 0.000 0.785 148 C N -7.259 111.554 119.300 -0.812 0.000 2.854 148 C HA 0.246 4.738 4.460 0.052 0.000 0.317 148 C C -0.767 173.854 174.990 -0.615 0.000 1.273 148 C CA -1.327 57.282 59.018 -0.681 0.000 1.203 148 C CB 0.115 27.357 27.740 -0.830 0.000 1.308 148 C HN -0.170 nan 8.230 nan 0.000 0.468 149 V N 1.859 121.503 119.914 -0.451 0.000 2.455 149 V HA 0.424 4.575 4.120 0.052 0.000 0.273 149 V C -0.117 175.725 176.094 -0.419 0.000 1.045 149 V CA 0.647 62.768 62.300 -0.298 0.000 0.976 149 V CB 0.262 31.993 31.823 -0.154 0.000 0.993 149 V HN 0.596 nan 8.190 nan 0.000 0.475 150 F N 4.487 124.382 119.950 -0.091 0.000 2.399 150 F HA 0.698 5.261 4.527 0.059 0.000 0.328 150 F C 0.668 176.454 175.800 -0.023 0.000 1.084 150 F CA -0.597 57.357 58.000 -0.077 0.000 1.053 150 F CB 1.345 40.310 39.000 -0.059 0.000 1.209 150 F HN 0.275 nan 8.300 nan 0.000 0.502 151 R N 2.446 123.064 120.500 0.196 0.000 2.564 151 R HA 0.544 4.915 4.340 0.052 0.000 0.284 151 R C -1.731 174.697 176.300 0.214 0.000 1.031 151 R CA -0.838 55.368 56.100 0.176 0.000 0.904 151 R CB 2.112 32.500 30.300 0.147 0.000 1.199 151 R HN 0.576 nan 8.270 nan 0.000 0.443 152 L N 2.445 123.823 121.223 0.259 0.000 2.282 152 L HA 0.519 4.891 4.340 0.052 0.000 0.288 152 L C -0.376 176.728 176.870 0.391 0.000 1.033 152 L CA -0.328 54.739 54.840 0.378 0.000 0.807 152 L CB 2.098 44.417 42.059 0.433 0.000 1.209 152 L HN 0.576 nan 8.230 nan 0.000 0.423 153 T N 1.867 116.613 114.554 0.320 0.000 2.881 153 T HA 0.261 4.643 4.350 0.052 0.000 0.290 153 T C -0.678 173.940 174.700 -0.136 0.000 1.000 153 T CA -0.605 61.552 62.100 0.096 0.000 0.978 153 T CB 2.277 71.199 68.868 0.090 0.000 0.997 153 T HN 0.375 nan 8.240 nan 0.000 0.443 154 E N 2.379 122.199 120.200 -0.633 0.000 2.249 154 E HA 0.296 4.677 4.350 0.052 0.000 0.280 154 E C -0.846 175.538 176.600 -0.360 0.000 1.016 154 E CA -0.265 55.557 56.400 -0.963 0.000 0.830 154 E CB 1.141 29.903 29.700 -1.564 0.000 1.081 154 E HN 0.747 nan 8.360 nan 0.000 0.395 155 E N 4.203 124.310 120.200 -0.156 0.000 2.287 155 E HA 0.154 4.535 4.350 0.052 0.000 0.274 155 E C -0.898 175.740 176.600 0.063 0.000 0.896 155 E CA -0.479 55.911 56.400 -0.016 0.000 0.788 155 E CB 0.455 30.177 29.700 0.036 0.000 1.244 155 E HN 0.531 nan 8.360 nan 0.000 0.408 156 N N 3.082 121.784 118.700 0.003 0.000 2.727 156 N HA -0.248 4.524 4.740 0.052 0.000 0.249 156 N C 0.624 176.159 175.510 0.041 0.000 1.048 156 N CA 1.630 54.708 53.050 0.047 0.000 0.714 156 N CB -1.221 37.332 38.487 0.110 0.000 0.959 156 N HN 1.008 nan 8.380 nan 0.000 0.544 157 G N -2.116 106.622 108.800 -0.103 0.000 2.179 157 G HA2 -0.337 3.655 3.960 0.052 0.000 0.260 157 G HA3 -0.337 3.655 3.960 0.052 0.000 0.260 157 G C -0.004 174.630 174.900 -0.443 0.000 0.977 157 G CA 0.456 45.414 45.100 -0.237 0.000 0.641 157 G HN 0.401 nan 8.290 nan 0.000 0.533 158 F N -0.622 119.192 119.950 -0.227 0.000 2.422 158 F HA 0.723 5.283 4.527 0.054 0.000 0.333 158 F C 0.334 175.741 175.800 -0.654 0.000 1.095 158 F CA -1.078 56.682 58.000 -0.399 0.000 1.038 158 F CB 0.995 39.690 39.000 -0.509 0.000 1.156 158 F HN 0.038 nan 8.300 nan 0.000 0.483 159 W N 2.153 123.028 121.300 -0.709 0.000 2.551 159 W HA 0.534 5.235 4.660 0.067 0.000 0.330 159 W C -1.342 174.608 176.519 -0.948 0.000 1.063 159 W CA -0.558 56.290 57.345 -0.828 0.000 1.222 159 W CB 0.981 29.661 29.460 -1.300 0.000 1.349 159 W HN 0.266 nan 8.180 nan 0.000 0.536 160 Y N 3.570 123.887 120.300 0.028 0.000 2.331 160 Y HA 0.414 4.997 4.550 0.055 0.000 0.334 160 Y C -0.375 175.638 175.900 0.188 0.000 0.960 160 Y CA -1.179 56.981 58.100 0.101 0.000 1.130 160 Y CB 1.248 39.732 38.460 0.039 0.000 1.164 160 Y HN 0.104 nan 8.280 nan 0.000 0.458 161 L N 5.327 126.710 121.223 0.268 0.000 2.261 161 L HA 0.512 4.884 4.340 0.052 0.000 0.289 161 L C -0.963 175.905 176.870 -0.003 0.000 1.059 161 L CA 0.033 54.907 54.840 0.058 0.000 0.816 161 L CB -0.023 41.828 42.059 -0.348 0.000 1.191 161 L HN 0.542 nan 8.230 nan 0.000 0.431 162 D N 3.500 123.912 120.400 0.019 0.000 2.423 162 D HA 0.507 5.178 4.640 0.052 0.000 0.235 162 D C -0.947 175.228 176.300 -0.207 0.000 1.011 162 D CA -0.249 53.651 54.000 -0.167 0.000 0.963 162 D CB 1.762 42.390 40.800 -0.287 0.000 1.349 162 D HN 0.640 nan 8.370 nan 0.000 0.508 163 Q N -0.491 119.056 119.800 -0.422 0.000 2.421 163 Q HA 0.689 5.061 4.340 0.052 0.000 0.280 163 Q C -1.530 174.159 176.000 -0.517 0.000 1.085 163 Q CA -0.916 54.605 55.803 -0.471 0.000 0.807 163 Q CB 1.832 30.268 28.738 -0.504 0.000 1.405 163 Q HN 0.233 nan 8.270 nan 0.000 0.419 164 I N 1.785 122.115 120.570 -0.398 0.000 2.382 164 I HA 0.406 4.607 4.170 0.052 0.000 0.285 164 I C -0.405 175.565 176.117 -0.246 0.000 1.007 164 I CA -0.390 60.769 61.300 -0.235 0.000 1.142 164 I CB 1.519 39.466 38.000 -0.089 0.000 1.289 164 I HN 0.507 nan 8.210 nan 0.000 0.453 165 R N 4.713 125.101 120.500 -0.187 0.000 2.532 165 R HA 0.649 5.020 4.340 0.052 0.000 0.272 165 R C -0.016 176.225 176.300 -0.098 0.000 1.032 165 R CA -0.954 55.043 56.100 -0.172 0.000 1.089 165 R CB 1.000 31.221 30.300 -0.132 0.000 1.098 165 R HN 0.447 nan 8.270 nan 0.000 0.526 166 R N 1.128 121.579 120.500 -0.083 0.000 2.707 166 R HA 0.024 4.395 4.340 0.052 0.000 0.270 166 R C 0.008 176.308 176.300 0.000 0.000 1.083 166 R CA -0.422 55.659 56.100 -0.032 0.000 1.182 166 R CB 0.387 30.680 30.300 -0.012 0.000 1.084 166 R HN 0.434 nan 8.270 nan 0.000 0.528 167 E N 2.159 122.369 120.200 0.017 0.000 2.568 167 E HA -0.143 4.239 4.350 0.052 0.000 0.262 167 E C -0.513 176.123 176.600 0.061 0.000 0.961 167 E CA 0.885 57.309 56.400 0.040 0.000 0.945 167 E CB 0.379 30.104 29.700 0.041 0.000 0.924 167 E HN 0.345 nan 8.360 nan 0.000 0.467 168 Q N 1.956 121.800 119.800 0.072 0.000 2.271 168 Q HA 0.241 4.613 4.340 0.052 0.000 0.258 168 Q C -0.864 175.227 176.000 0.151 0.000 0.936 168 Q CA -0.589 55.264 55.803 0.084 0.000 0.909 168 Q CB 1.330 30.104 28.738 0.060 0.000 1.253 168 Q HN 0.406 nan 8.270 nan 0.000 0.440 169 Y N 3.405 123.704 120.300 -0.001 0.000 2.356 169 Y HA 0.440 5.022 4.550 0.052 0.000 0.334 169 Y C -1.374 174.522 175.900 -0.008 0.000 0.958 169 Y CA -1.352 56.748 58.100 0.000 0.000 1.196 169 Y CB 0.543 39.007 38.460 0.007 0.000 1.137 169 Y HN 0.532 nan 8.280 nan 0.000 0.485 170 I N 10.149 130.582 120.570 -0.227 0.000 2.412 170 I HA 0.330 4.532 4.170 0.052 0.000 0.279 170 I C -1.616 174.265 176.117 -0.393 0.000 1.063 170 I CA -1.738 59.417 61.300 -0.242 0.000 1.193 170 I CB 1.398 39.369 38.000 -0.048 0.000 1.370 170 I HN 0.498 nan 8.210 nan 0.000 0.479 171 P HA -0.089 nan 4.420 nan 0.000 0.226 171 P C 0.286 177.507 177.300 -0.133 0.000 1.153 171 P CA 0.828 63.666 63.100 -0.435 0.000 0.777 171 P CB 0.189 31.628 31.700 -0.435 0.000 0.794 172 N N 0.987 119.646 118.700 -0.070 0.000 2.558 172 N HA 0.013 4.785 4.740 0.052 0.000 0.233 172 N C 0.953 176.466 175.510 0.003 0.000 1.038 172 N CA -0.072 53.001 53.050 0.038 0.000 0.934 172 N CB 0.335 38.940 38.487 0.198 0.000 1.175 172 N HN 0.008 nan 8.380 nan 0.000 0.512 173 E N 1.933 122.109 120.200 -0.041 0.000 2.219 173 E HA -0.198 4.184 4.350 0.052 0.000 0.198 173 E C 0.482 176.986 176.600 -0.161 0.000 0.998 173 E CA 1.132 57.475 56.400 -0.095 0.000 0.818 173 E CB 0.368 30.030 29.700 -0.064 0.000 0.741 173 E HN 0.487 nan 8.360 nan 0.000 0.477 174 E N -0.564 119.533 120.200 -0.172 0.000 2.333 174 E HA -0.163 4.218 4.350 0.052 0.000 0.198 174 E C 0.859 177.078 176.600 -0.635 0.000 1.007 174 E CA 0.813 56.992 56.400 -0.369 0.000 0.845 174 E CB -0.073 29.370 29.700 -0.427 0.000 0.766 174 E HN 0.400 nan 8.360 nan 0.000 0.507 175 F N -0.522 119.209 119.950 -0.365 0.000 2.653 175 F HA 0.108 4.667 4.527 0.053 0.000 0.304 175 F C 1.634 177.089 175.800 -0.574 0.000 1.092 175 F CA -0.341 57.281 58.000 -0.630 0.000 1.279 175 F CB 0.133 38.371 39.000 -1.271 0.000 1.044 175 F HN -0.042 nan 8.300 nan 0.000 0.564 176 L N 0.015 121.038 121.223 -0.333 0.000 2.131 176 L HA -0.157 4.215 4.340 0.052 0.000 0.210 176 L C 1.081 177.678 176.870 -0.455 0.000 1.092 176 L CA 2.264 56.862 54.840 -0.403 0.000 0.759 176 L CB -0.672 41.075 42.059 -0.521 0.000 0.903 176 L HN 0.223 nan 8.230 nan 0.000 0.435 177 H N -1.775 117.253 119.070 -0.069 0.000 2.472 177 H HA 0.313 4.901 4.556 0.052 0.000 0.287 177 H C 0.647 175.966 175.328 -0.015 0.000 1.112 177 H CA -0.038 55.995 56.048 -0.025 0.000 1.021 177 H CB 0.081 29.829 29.762 -0.023 0.000 1.635 177 H HN 0.174 nan 8.280 nan 0.000 0.559 178 S N 1.525 117.241 115.700 0.027 0.000 2.558 178 S HA -0.110 4.392 4.470 0.052 0.000 0.291 178 S C 1.506 176.201 174.600 0.159 0.000 1.306 178 S CA -0.243 58.017 58.200 0.100 0.000 1.056 178 S CB 0.479 63.773 63.200 0.156 0.000 0.836 178 S HN 0.679 nan 8.310 nan 0.000 0.504 179 D N 4.153 124.655 120.400 0.170 0.000 2.378 179 D HA -0.114 4.558 4.640 0.052 0.000 0.222 179 D C 1.420 177.789 176.300 0.115 0.000 0.980 179 D CA 0.907 55.000 54.000 0.156 0.000 0.907 179 D CB -0.288 40.615 40.800 0.172 0.000 0.899 179 D HN 0.600 nan 8.370 nan 0.000 0.527 180 L N -0.782 120.559 121.223 0.196 0.000 2.478 180 L HA 0.160 4.531 4.340 0.052 0.000 0.223 180 L C 0.763 177.692 176.870 0.097 0.000 1.140 180 L CA 0.207 55.136 54.840 0.148 0.000 0.842 180 L CB -0.141 42.084 42.059 0.277 0.000 0.953 180 L HN 0.011 nan 8.230 nan 0.000 0.452 181 L N 0.188 121.495 121.223 0.140 0.000 2.334 181 L HA 0.390 4.762 4.340 0.052 0.000 0.273 181 L C -0.208 176.744 176.870 0.138 0.000 1.013 181 L CA -0.489 54.436 54.840 0.142 0.000 0.816 181 L CB 1.909 44.074 42.059 0.178 0.000 1.278 181 L HN 0.074 nan 8.230 nan 0.000 0.431 182 E N -0.346 119.946 120.200 0.154 0.000 2.369 182 E HA 0.280 4.661 4.350 0.052 0.000 0.270 182 E C -1.088 175.605 176.600 0.155 0.000 0.909 182 E CA -0.742 55.776 56.400 0.196 0.000 0.775 182 E CB 2.300 32.175 29.700 0.293 0.000 1.270 182 E HN 0.479 nan 8.360 nan 0.000 0.445 183 D N 0.897 121.386 120.400 0.148 0.000 2.388 183 D HA 0.053 4.724 4.640 0.052 0.000 0.221 183 D C -0.586 175.775 176.300 0.102 0.000 1.133 183 D CA -0.171 53.899 54.000 0.116 0.000 0.831 183 D CB 0.187 41.055 40.800 0.114 0.000 0.962 183 D HN 0.403 nan 8.370 nan 0.000 0.502 184 S N -0.931 114.837 115.700 0.115 0.000 2.554 184 S HA 0.353 4.854 4.470 0.052 0.000 0.278 184 S C 0.982 175.631 174.600 0.080 0.000 1.242 184 S CA -0.760 57.503 58.200 0.105 0.000 1.051 184 S CB 2.494 65.771 63.200 0.128 0.000 0.986 184 S HN 0.025 nan 8.310 nan 0.000 0.502 185 K N 0.601 121.045 120.400 0.074 0.000 2.078 185 K HA 0.048 4.400 4.320 0.052 0.000 0.203 185 K C -0.157 176.467 176.600 0.040 0.000 1.043 185 K CA 0.592 56.905 56.287 0.043 0.000 0.960 185 K CB -0.094 32.430 32.500 0.041 0.000 0.761 185 K HN 0.717 nan 8.250 nan 0.000 0.448 186 Y N 2.039 122.325 120.300 -0.022 0.000 2.486 186 Y HA 0.023 4.605 4.550 0.053 0.000 0.348 186 Y C -0.512 175.375 175.900 -0.023 0.000 1.000 186 Y CA -0.077 58.002 58.100 -0.036 0.000 1.253 186 Y CB 0.544 38.978 38.460 -0.043 0.000 1.140 186 Y HN -0.257 nan 8.280 nan 0.000 0.526 187 R N 6.086 126.428 120.500 -0.263 0.000 2.480 187 R HA 0.456 4.827 4.340 0.052 0.000 0.306 187 R C -1.208 174.947 176.300 -0.240 0.000 0.958 187 R CA -1.092 54.948 56.100 -0.100 0.000 0.861 187 R CB 0.773 31.120 30.300 0.077 0.000 1.171 187 R HN 0.814 nan 8.270 nan 0.000 0.445 188 K N 3.716 123.962 120.400 -0.256 0.000 2.322 188 K HA 0.368 4.719 4.320 0.052 0.000 0.283 188 K C 0.722 177.252 176.600 -0.118 0.000 1.042 188 K CA -0.043 56.060 56.287 -0.308 0.000 0.958 188 K CB 0.989 33.007 32.500 -0.803 0.000 0.984 188 K HN 0.548 nan 8.250 nan 0.000 0.473 189 I N 2.073 122.626 120.570 -0.029 0.000 2.962 189 I HA 0.061 4.262 4.170 0.052 0.000 0.246 189 I C -0.002 176.197 176.117 0.137 0.000 1.091 189 I CA 0.042 61.292 61.300 -0.084 0.000 1.469 189 I CB 0.245 38.021 38.000 -0.374 0.000 1.324 189 I HN 0.566 nan 8.210 nan 0.000 0.461 190 Y N -0.107 120.348 120.300 0.258 0.000 2.689 190 Y HA 0.660 5.240 4.550 0.050 0.000 0.333 190 Y C -0.701 175.501 175.900 0.504 0.000 1.208 190 Y CA -1.853 56.521 58.100 0.456 0.000 1.055 190 Y CB 0.483 39.100 38.460 0.262 0.000 1.304 190 Y HN 0.001 nan 8.280 nan 0.000 0.455 191 S N 1.289 117.418 115.700 0.715 0.000 2.638 191 S HA 0.953 5.454 4.470 0.052 0.000 0.302 191 S C -1.151 173.819 174.600 0.617 0.000 1.096 191 S CA -0.441 57.908 58.200 0.249 0.000 0.953 191 S CB 2.233 65.128 63.200 -0.508 0.000 1.107 191 S HN 1.391 nan 8.310 nan 0.000 0.503 192 F N -2.078 118.050 119.950 0.295 0.000 2.807 192 F HA 0.777 5.337 4.527 0.054 0.000 0.316 192 F C -0.767 175.196 175.800 0.272 0.000 1.162 192 F CA -0.553 57.628 58.000 0.302 0.000 0.910 192 F CB 0.945 40.037 39.000 0.153 0.000 1.314 192 F HN 0.864 nan 8.300 nan 0.000 0.454 193 T N -1.154 113.592 114.554 0.319 0.000 2.926 193 T HA 0.578 4.960 4.350 0.052 0.000 0.289 193 T C -0.051 174.797 174.700 0.246 0.000 1.054 193 T CA -0.922 61.239 62.100 0.101 0.000 1.015 193 T CB 1.723 70.533 68.868 -0.096 0.000 1.167 193 T HN 0.858 nan 8.240 nan 0.000 0.526 194 L N -0.008 121.305 121.223 0.149 0.000 2.612 194 L HA 0.278 4.650 4.340 0.052 0.000 0.230 194 L C 1.352 178.261 176.870 0.066 0.000 1.140 194 L CA -0.121 54.790 54.840 0.118 0.000 0.896 194 L CB -0.344 41.759 42.059 0.073 0.000 1.065 194 L HN 0.681 nan 8.230 nan 0.000 0.447 195 K N 2.641 123.071 120.400 0.051 0.000 2.436 195 K HA 0.119 4.470 4.320 0.052 0.000 0.282 195 K C -2.226 174.388 176.600 0.022 0.000 1.044 195 K CA -1.527 54.773 56.287 0.022 0.000 1.028 195 K CB 0.686 33.188 32.500 0.004 0.000 0.919 195 K HN -0.145 nan 8.250 nan 0.000 0.474 196 P HA 0.081 nan 4.420 nan 0.000 0.268 196 P C -0.941 176.357 177.300 -0.004 0.000 1.204 196 P CA -0.081 63.028 63.100 0.014 0.000 0.768 196 P CB 0.732 32.444 31.700 0.021 0.000 0.842 197 R N 1.186 121.682 120.500 -0.006 0.000 2.873 197 R HA 0.721 5.092 4.340 0.052 0.000 0.264 197 R C 0.265 176.546 176.300 -0.032 0.000 1.026 197 R CA -0.535 55.554 56.100 -0.020 0.000 1.002 197 R CB 1.094 31.417 30.300 0.039 0.000 1.174 197 R HN 0.471 nan 8.270 nan 0.000 0.488 198 T N -3.011 111.521 114.554 -0.037 0.000 2.926 198 T HA 0.318 4.699 4.350 0.052 0.000 0.289 198 T C 1.128 175.827 174.700 -0.002 0.000 1.054 198 T CA -0.748 61.312 62.100 -0.066 0.000 1.015 198 T CB 1.205 70.043 68.868 -0.049 0.000 1.167 198 T HN 0.313 nan 8.240 nan 0.000 0.526 199 I N 0.824 121.334 120.570 -0.101 0.000 2.454 199 I HA -0.037 4.165 4.170 0.052 0.000 0.254 199 I C 2.093 178.252 176.117 0.070 0.000 1.156 199 I CA 1.481 62.729 61.300 -0.088 0.000 1.433 199 I CB -0.662 37.089 38.000 -0.415 0.000 1.082 199 I HN 0.787 nan 8.210 nan 0.000 0.432 200 E N 0.386 120.591 120.200 0.008 0.000 2.204 200 E HA -0.198 4.183 4.350 0.052 0.000 0.195 200 E C 1.643 178.219 176.600 -0.041 0.000 0.990 200 E CA 1.085 57.485 56.400 -0.001 0.000 0.821 200 E CB -0.314 29.378 29.700 -0.013 0.000 0.750 200 E HN 0.478 nan 8.360 nan 0.000 0.477 201 D N -0.630 119.704 120.400 -0.110 0.000 2.351 201 D HA -0.126 4.546 4.640 0.052 0.000 0.216 201 D C 0.385 176.365 176.300 -0.532 0.000 0.968 201 D CA 0.830 54.627 54.000 -0.339 0.000 0.899 201 D CB 0.014 40.507 40.800 -0.512 0.000 0.907 201 D HN 0.286 nan 8.370 nan 0.000 0.514 202 F N -0.299 119.590 119.950 -0.100 0.000 2.661 202 F HA 0.165 4.721 4.527 0.049 0.000 0.306 202 F C 1.916 177.678 175.800 -0.063 0.000 1.094 202 F CA -0.424 57.515 58.000 -0.101 0.000 1.254 202 F CB 0.444 39.352 39.000 -0.153 0.000 1.040 202 F HN -0.256 nan 8.300 nan 0.000 0.562 203 E N 0.797 121.044 120.200 0.079 0.000 2.038 203 E HA -0.178 4.203 4.350 0.052 0.000 0.195 203 E C 2.158 178.800 176.600 0.069 0.000 1.000 203 E CA 2.224 58.664 56.400 0.067 0.000 0.803 203 E CB -0.257 29.464 29.700 0.035 0.000 0.750 203 E HN 0.126 nan 8.360 nan 0.000 0.448 204 S N -0.505 115.219 115.700 0.040 0.000 2.368 204 S HA -0.108 4.394 4.470 0.052 0.000 0.225 204 S C 1.776 176.435 174.600 0.099 0.000 1.030 204 S CA 1.369 59.600 58.200 0.052 0.000 0.999 204 S CB -0.189 63.016 63.200 0.009 0.000 0.844 204 S HN 0.289 nan 8.310 nan 0.000 0.459 205 M N 1.612 121.261 119.600 0.082 0.000 2.175 205 M HA -0.024 4.487 4.480 0.052 0.000 0.264 205 M C 1.927 178.306 176.300 0.132 0.000 1.063 205 M CA 1.039 56.414 55.300 0.126 0.000 1.119 205 M CB -1.810 30.848 32.600 0.097 0.000 1.377 205 M HN 0.276 nan 8.290 nan 0.000 0.415 206 N N 0.229 118.993 118.700 0.106 0.000 2.061 206 N HA -0.147 4.625 4.740 0.052 0.000 0.193 206 N C 1.436 177.086 175.510 0.234 0.000 1.030 206 N CA 2.372 55.510 53.050 0.146 0.000 0.856 206 N CB -0.103 38.488 38.487 0.173 0.000 1.023 206 N HN 0.283 nan 8.380 nan 0.000 0.424 207 T N -0.932 113.732 114.554 0.184 0.000 2.737 207 T HA -0.142 4.239 4.350 0.052 0.000 0.265 207 T C 1.513 176.325 174.700 0.187 0.000 1.038 207 T CA 1.323 63.522 62.100 0.164 0.000 1.144 207 T CB -0.664 68.279 68.868 0.126 0.000 0.866 207 T HN 0.380 nan 8.240 nan 0.000 0.434 208 Y N 1.796 122.153 120.300 0.095 0.000 2.128 208 Y HA -0.090 4.492 4.550 0.052 0.000 0.284 208 Y C 1.992 177.977 175.900 0.143 0.000 1.154 208 Y CA 1.209 59.368 58.100 0.099 0.000 1.149 208 Y CB -0.530 37.979 38.460 0.082 0.000 0.976 208 Y HN 0.112 nan 8.280 nan 0.000 0.505 209 L N 0.424 121.761 121.223 0.189 0.000 2.191 209 L HA -0.216 4.155 4.340 0.052 0.000 0.212 209 L C 2.271 179.322 176.870 0.302 0.000 1.103 209 L CA 1.777 56.732 54.840 0.191 0.000 0.769 209 L CB -0.518 41.537 42.059 -0.006 0.000 0.908 209 L HN 0.482 nan 8.230 nan 0.000 0.438 210 Q N -1.259 118.706 119.800 0.275 0.000 2.319 210 Q HA 0.011 4.382 4.340 0.052 0.000 0.202 210 Q C 1.304 177.298 176.000 -0.009 0.000 0.896 210 Q CA 0.931 56.806 55.803 0.119 0.000 0.942 210 Q CB 0.262 29.014 28.738 0.023 0.000 1.083 210 Q HN 0.431 nan 8.270 nan 0.000 0.510 211 T N -3.885 110.650 114.554 -0.032 0.000 3.010 211 T HA 0.130 4.512 4.350 0.052 0.000 0.252 211 T C 0.840 175.478 174.700 -0.102 0.000 0.963 211 T CA 0.189 62.253 62.100 -0.060 0.000 0.952 211 T CB 0.287 69.142 68.868 -0.021 0.000 1.182 211 T HN 0.087 nan 8.240 nan 0.000 0.495 212 S N 3.527 119.088 115.700 -0.233 0.000 2.531 212 S HA 0.291 4.792 4.470 0.052 0.000 0.279 212 S C -1.367 173.154 174.600 -0.132 0.000 1.305 212 S CA -1.405 56.633 58.200 -0.269 0.000 1.058 212 S CB 1.015 63.770 63.200 -0.742 0.000 0.899 212 S HN 0.161 nan 8.310 nan 0.000 0.493 213 P HA -0.032 nan 4.420 nan 0.000 0.223 213 P C 0.937 178.250 177.300 0.022 0.000 1.144 213 P CA 0.807 63.907 63.100 -0.001 0.000 0.783 213 P CB -0.028 31.683 31.700 0.018 0.000 0.771 214 S N -0.906 114.804 115.700 0.016 0.000 2.489 214 S HA -0.011 4.490 4.470 0.052 0.000 0.228 214 S C 1.161 175.811 174.600 0.083 0.000 0.995 214 S CA 0.200 58.444 58.200 0.073 0.000 0.934 214 S CB -0.426 62.863 63.200 0.147 0.000 0.771 214 S HN 0.187 nan 8.310 nan 0.000 0.522 215 S N 1.123 116.840 115.700 0.029 0.000 2.499 215 S HA 0.236 4.737 4.470 0.052 0.000 0.275 215 S C 1.171 175.838 174.600 0.112 0.000 1.257 215 S CA -0.444 57.823 58.200 0.111 0.000 1.050 215 S CB 1.247 64.515 63.200 0.114 0.000 0.937 215 S HN 0.111 nan 8.310 nan 0.000 0.490 216 V N 6.505 126.458 119.914 0.066 0.000 2.546 216 V HA -0.132 4.020 4.120 0.052 0.000 0.254 216 V C 1.397 177.450 176.094 -0.068 0.000 1.076 216 V CA 2.062 64.332 62.300 -0.050 0.000 1.087 216 V CB -0.859 30.885 31.823 -0.132 0.000 0.674 216 V HN 0.944 nan 8.190 nan 0.000 0.470 217 F N 0.912 120.989 119.950 0.212 0.000 2.325 217 F HA -0.067 4.492 4.527 0.053 0.000 0.299 217 F C 2.585 178.429 175.800 0.073 0.000 1.090 217 F CA 1.658 59.756 58.000 0.162 0.000 1.392 217 F CB -0.924 38.266 39.000 0.316 0.000 1.053 217 F HN 0.391 nan 8.300 nan 0.000 0.521 218 T N -4.849 109.826 114.554 0.202 0.000 3.057 218 T HA -0.007 4.374 4.350 0.052 0.000 0.254 218 T C 2.067 176.862 174.700 0.158 0.000 1.094 218 T CA 0.888 63.046 62.100 0.097 0.000 1.088 218 T CB -0.203 68.674 68.868 0.016 0.000 0.934 218 T HN 0.136 nan 8.240 nan 0.000 0.497 219 S N 0.938 116.700 115.700 0.105 0.000 2.377 219 S HA 0.189 4.690 4.470 0.052 0.000 0.223 219 S C 0.504 175.103 174.600 -0.002 0.000 1.030 219 S CA 0.273 58.511 58.200 0.065 0.000 0.970 219 S CB -0.144 63.087 63.200 0.051 0.000 0.830 219 S HN 0.585 nan 8.310 nan 0.000 0.473 220 K N 1.281 121.623 120.400 -0.096 0.000 2.426 220 K HA 0.408 4.759 4.320 0.052 0.000 0.251 220 K C -1.140 175.090 176.600 -0.617 0.000 0.941 220 K CA -0.561 55.559 56.287 -0.279 0.000 0.808 220 K CB 2.049 34.413 32.500 -0.227 0.000 1.265 220 K HN 0.241 nan 8.250 nan 0.000 0.432 221 S N 1.850 117.046 115.700 -0.840 0.000 2.480 221 S HA 0.753 5.254 4.470 0.052 0.000 0.286 221 S C -0.444 173.818 174.600 -0.564 0.000 1.180 221 S CA -0.665 56.948 58.200 -0.978 0.000 1.075 221 S CB -0.162 62.504 63.200 -0.891 0.000 0.996 221 S HN 0.512 nan 8.310 nan 0.000 0.487 222 F N -1.068 118.641 119.950 -0.400 0.000 2.693 222 F HA 0.801 5.359 4.527 0.051 0.000 0.309 222 F C -0.938 174.695 175.800 -0.280 0.000 1.129 222 F CA -1.599 56.215 58.000 -0.310 0.000 0.948 222 F CB 0.553 39.388 39.000 -0.275 0.000 1.315 222 F HN 0.922 nan 8.300 nan 0.000 0.447 223 C N 0.271 119.570 119.300 -0.001 0.000 2.891 223 C HA 0.914 5.406 4.460 0.052 0.000 0.342 223 C C -0.682 174.294 174.990 -0.022 0.000 1.126 223 C CA -0.323 58.613 59.018 -0.137 0.000 1.322 223 C CB 0.852 28.255 27.740 -0.562 0.000 1.763 223 C HN 1.393 nan 8.230 nan 0.000 0.491 224 S N 2.220 118.092 115.700 0.287 0.000 2.570 224 S HA 0.913 5.414 4.470 0.052 0.000 0.286 224 S C -1.438 173.480 174.600 0.529 0.000 1.099 224 S CA -0.601 57.886 58.200 0.478 0.000 0.913 224 S CB 1.873 65.346 63.200 0.454 0.000 1.085 224 S HN 1.720 nan 8.310 nan 0.000 0.480 225 L N 1.598 123.150 121.223 0.547 0.000 2.482 225 L HA 0.502 4.873 4.340 0.052 0.000 0.263 225 L C -1.217 175.832 176.870 0.298 0.000 0.957 225 L CA -0.272 54.811 54.840 0.405 0.000 0.836 225 L CB 2.261 44.559 42.059 0.399 0.000 1.324 225 L HN 0.825 nan 8.230 nan 0.000 0.406 226 Q N 1.971 121.908 119.800 0.227 0.000 2.306 226 Q HA 0.576 4.948 4.340 0.052 0.000 0.241 226 Q C -0.130 175.909 176.000 0.065 0.000 0.948 226 Q CA -0.206 55.711 55.803 0.190 0.000 0.886 226 Q CB 1.441 30.265 28.738 0.143 0.000 1.227 226 Q HN 0.771 nan 8.270 nan 0.000 0.457 227 T N -2.913 111.680 114.554 0.064 0.000 2.910 227 T HA 0.442 4.824 4.350 0.052 0.000 0.287 227 T C -2.054 172.624 174.700 -0.036 0.000 1.050 227 T CA -2.042 60.056 62.100 -0.003 0.000 1.011 227 T CB 1.332 70.195 68.868 -0.008 0.000 1.195 227 T HN 0.116 nan 8.240 nan 0.000 0.540 228 P HA 0.004 nan 4.420 nan 0.000 0.221 228 P C 0.299 177.767 177.300 0.280 0.000 1.145 228 P CA 1.292 64.391 63.100 -0.001 0.000 0.795 228 P CB -0.090 31.617 31.700 0.011 0.000 0.775 229 D N -3.959 116.643 120.400 0.336 0.000 2.556 229 D HA 0.369 5.041 4.640 0.052 0.000 0.237 229 D C 0.858 177.360 176.300 0.337 0.000 1.296 229 D CA -0.300 53.938 54.000 0.397 0.000 0.807 229 D CB 0.361 41.296 40.800 0.225 0.000 1.084 229 D HN 0.132 nan 8.370 nan 0.000 0.510 230 G N -0.906 108.107 108.800 0.355 0.000 2.441 230 G HA2 0.449 4.441 3.960 0.052 0.000 0.225 230 G HA3 0.449 4.441 3.960 0.052 0.000 0.225 230 G C -1.956 172.936 174.900 -0.012 0.000 1.200 230 G CA -0.242 44.764 45.100 -0.155 0.000 0.947 230 G HN 0.299 nan 8.290 nan 0.000 0.484 231 V N 1.136 120.902 119.914 -0.246 0.000 2.733 231 V HA 0.524 4.675 4.120 0.052 0.000 0.306 231 V C -1.122 174.954 176.094 -0.030 0.000 1.084 231 V CA -1.052 61.221 62.300 -0.045 0.000 0.905 231 V CB 1.694 33.510 31.823 -0.012 0.000 1.010 231 V HN 0.756 nan 8.190 nan 0.000 0.424 232 H N 2.052 121.220 119.070 0.163 0.000 2.502 232 H HA 0.587 5.174 4.556 0.052 0.000 0.327 232 H C -0.836 174.686 175.328 0.324 0.000 1.099 232 H CA -0.300 55.833 56.048 0.141 0.000 1.323 232 H CB 1.716 31.390 29.762 -0.146 0.000 1.450 232 H HN 0.690 nan 8.280 nan 0.000 0.502 233 C N 4.292 123.838 119.300 0.410 0.000 2.516 233 C HA 0.218 4.710 4.460 0.052 0.000 0.338 233 C C -0.254 174.893 174.990 0.262 0.000 1.132 233 C CA -0.876 58.346 59.018 0.339 0.000 1.310 233 C CB 0.944 28.794 27.740 0.183 0.000 1.898 233 C HN 0.619 nan 8.230 nan 0.000 0.452 234 L N 4.485 125.815 121.223 0.179 0.000 2.296 234 L HA 0.864 5.235 4.340 0.052 0.000 0.286 234 L C -0.772 176.130 176.870 0.054 0.000 1.023 234 L CA 0.083 54.968 54.840 0.075 0.000 0.812 234 L CB 1.286 43.315 42.059 -0.051 0.000 1.223 234 L HN 0.533 nan 8.230 nan 0.000 0.421 235 V N 6.626 126.579 119.914 0.065 0.000 2.443 235 V HA 0.735 4.887 4.120 0.052 0.000 0.293 235 V C 0.864 176.926 176.094 -0.053 0.000 1.021 235 V CA 0.167 62.472 62.300 0.008 0.000 0.848 235 V CB 0.378 32.216 31.823 0.024 0.000 0.998 235 V HN 1.137 nan 8.190 nan 0.000 0.424 236 G N 4.760 113.450 108.800 -0.183 0.000 2.634 236 G HA2 -0.346 3.645 3.960 0.052 0.000 0.318 236 G HA3 -0.346 3.645 3.960 0.052 0.000 0.318 236 G C 0.301 175.035 174.900 -0.277 0.000 1.207 236 G CA 1.298 46.272 45.100 -0.209 0.000 0.987 236 G HN 0.650 nan 8.290 nan 0.000 0.547 237 F N 2.494 122.529 119.950 0.143 0.000 2.664 237 F HA 0.387 4.946 4.527 0.053 0.000 0.303 237 F C 1.341 177.229 175.800 0.147 0.000 1.092 237 F CA 0.784 58.853 58.000 0.115 0.000 1.305 237 F CB 0.880 39.943 39.000 0.104 0.000 1.054 237 F HN 0.191 nan 8.300 nan 0.000 0.565 238 T N 2.628 117.372 114.554 0.316 0.000 2.753 238 T HA 0.374 4.756 4.350 0.052 0.000 0.297 238 T C -0.613 174.184 174.700 0.161 0.000 0.981 238 T CA -0.320 61.953 62.100 0.290 0.000 0.956 238 T CB 1.046 70.161 68.868 0.411 0.000 0.936 238 T HN -0.128 nan 8.240 nan 0.000 0.463 239 L N 4.976 126.263 121.223 0.105 0.000 2.292 239 L HA 0.646 5.017 4.340 0.052 0.000 0.284 239 L C 0.436 177.252 176.870 -0.091 0.000 1.065 239 L CA 0.180 55.052 54.840 0.053 0.000 0.806 239 L CB 0.936 43.038 42.059 0.073 0.000 1.175 239 L HN 0.763 nan 8.230 nan 0.000 0.431 240 T N 1.132 115.620 114.554 -0.110 0.000 2.893 240 T HA 0.464 4.845 4.350 0.052 0.000 0.291 240 T C -0.942 173.719 174.700 -0.066 0.000 1.028 240 T CA -0.640 61.271 62.100 -0.314 0.000 0.995 240 T CB 1.197 69.741 68.868 -0.541 0.000 1.051 240 T HN 0.745 nan 8.240 nan 0.000 0.470 241 H N 1.636 120.544 119.070 -0.269 0.000 2.840 241 H HA 0.465 5.052 4.556 0.052 0.000 0.340 241 H C -0.852 174.288 175.328 -0.314 0.000 1.004 241 H CA -0.816 55.098 56.048 -0.223 0.000 1.288 241 H CB 1.459 31.138 29.762 -0.138 0.000 1.607 241 H HN 0.742 nan 8.280 nan 0.000 0.522 242 R N 4.725 124.868 120.500 -0.594 0.000 2.346 242 R HA 0.308 4.680 4.340 0.052 0.000 0.311 242 R C -0.901 174.839 176.300 -0.933 0.000 0.983 242 R CA -0.783 54.899 56.100 -0.698 0.000 0.880 242 R CB 1.000 30.931 30.300 -0.614 0.000 1.100 242 R HN 0.616 nan 8.270 nan 0.000 0.453 243 R N 4.540 124.608 120.500 -0.720 0.000 2.265 243 R HA 0.235 4.606 4.340 0.052 0.000 0.328 243 R C -1.081 175.087 176.300 -0.219 0.000 0.969 243 R CA -0.524 55.305 56.100 -0.452 0.000 0.832 243 R CB 0.566 30.715 30.300 -0.252 0.000 1.139 243 R HN 0.392 nan 8.270 nan 0.000 0.457 244 F N 3.625 123.526 119.950 -0.082 0.000 2.538 244 F HA 0.058 4.617 4.527 0.053 0.000 0.371 244 F C 1.228 177.014 175.800 -0.024 0.000 1.087 244 F CA 0.115 58.057 58.000 -0.097 0.000 1.250 244 F CB 0.396 39.278 39.000 -0.197 0.000 1.110 244 F HN 0.686 nan 8.300 nan 0.000 0.570 245 N N 2.137 120.955 118.700 0.197 0.000 2.714 245 N HA -0.323 4.448 4.740 0.052 0.000 0.253 245 N C 0.660 176.251 175.510 0.134 0.000 1.024 245 N CA 0.579 53.698 53.050 0.116 0.000 0.726 245 N CB -1.549 36.967 38.487 0.048 0.000 0.908 245 N HN 0.634 nan 8.380 nan 0.000 0.542 246 Y N -0.174 120.144 120.300 0.030 0.000 2.145 246 Y HA 0.004 4.585 4.550 0.052 0.000 0.286 246 Y C 1.311 177.223 175.900 0.021 0.000 1.145 246 Y CA 2.576 60.691 58.100 0.026 0.000 1.148 246 Y CB -0.026 38.456 38.460 0.037 0.000 0.981 246 Y HN 0.458 nan 8.280 nan 0.000 0.507 247 K N -0.385 120.041 120.400 0.042 0.000 2.598 247 K HA 0.391 4.742 4.320 0.052 0.000 0.271 247 K C -0.509 176.087 176.600 -0.007 0.000 0.947 247 K CA -0.113 56.132 56.287 -0.069 0.000 0.854 247 K CB -0.078 32.339 32.500 -0.137 0.000 1.401 247 K HN 0.122 nan 8.250 nan 0.000 0.415 248 D N 0.496 120.875 120.400 -0.035 0.000 2.689 248 D HA -0.247 4.424 4.640 0.052 0.000 0.237 248 D C 0.597 176.890 176.300 -0.012 0.000 1.148 248 D CA 2.698 56.680 54.000 -0.030 0.000 0.656 248 D CB -1.985 38.787 40.800 -0.047 0.000 1.050 248 D HN 2.140 nan 8.370 nan 0.000 0.426 249 N N -1.627 117.070 118.700 -0.005 0.000 2.716 249 N HA -0.255 4.516 4.740 0.052 0.000 0.250 249 N C 0.246 175.767 175.510 0.018 0.000 1.033 249 N CA 1.826 54.876 53.050 -0.001 0.000 0.727 249 N CB -1.682 36.797 38.487 -0.013 0.000 0.950 249 N HN 0.473 nan 8.380 nan 0.000 0.541 250 T N -0.442 114.142 114.554 0.050 0.000 2.893 250 T HA 0.587 4.969 4.350 0.052 0.000 0.291 250 T C -1.180 173.597 174.700 0.128 0.000 1.028 250 T CA -0.507 61.641 62.100 0.081 0.000 0.995 250 T CB 1.452 70.370 68.868 0.084 0.000 1.051 250 T HN 0.382 nan 8.240 nan 0.000 0.470 251 D N 1.737 122.201 120.400 0.108 0.000 2.175 251 D HA 0.428 5.100 4.640 0.052 0.000 0.248 251 D C -0.587 175.735 176.300 0.036 0.000 1.047 251 D CA -0.528 53.516 54.000 0.073 0.000 0.883 251 D CB 1.571 42.388 40.800 0.027 0.000 1.180 251 D HN 0.227 nan 8.370 nan 0.000 0.438 252 L N 2.778 123.949 121.223 -0.087 0.000 2.264 252 L HA 0.442 4.813 4.340 0.052 0.000 0.289 252 L C -0.980 175.694 176.870 -0.326 0.000 1.044 252 L CA -0.207 54.483 54.840 -0.251 0.000 0.807 252 L CB 0.449 42.101 42.059 -0.678 0.000 1.192 252 L HN 0.280 nan 8.230 nan 0.000 0.425 253 I N 5.065 125.477 120.570 -0.263 0.000 2.355 253 I HA 0.405 4.607 4.170 0.052 0.000 0.288 253 I C -0.197 175.795 176.117 -0.209 0.000 0.999 253 I CA -0.524 60.617 61.300 -0.264 0.000 1.163 253 I CB 1.239 39.143 38.000 -0.160 0.000 1.316 253 I HN 0.505 nan 8.210 nan 0.000 0.454 254 E N 5.727 125.762 120.200 -0.275 0.000 2.204 254 E HA 0.539 4.921 4.350 0.052 0.000 0.276 254 E C -1.269 175.149 176.600 -0.303 0.000 0.974 254 E CA -0.516 55.779 56.400 -0.174 0.000 0.815 254 E CB 2.606 32.227 29.700 -0.132 0.000 1.119 254 E HN 0.311 nan 8.360 nan 0.000 0.393 255 F N 1.091 120.816 119.950 -0.376 0.000 2.546 255 F HA 0.430 4.989 4.527 0.053 0.000 0.320 255 F C 0.349 175.837 175.800 -0.521 0.000 1.076 255 F CA -0.790 56.836 58.000 -0.624 0.000 0.928 255 F CB 2.174 40.273 39.000 -1.503 0.000 1.189 255 F HN 0.122 nan 8.300 nan 0.000 0.465 256 K N 1.246 121.539 120.400 -0.179 0.000 2.553 256 K HA 0.400 4.752 4.320 0.052 0.000 0.250 256 K C -1.542 175.116 176.600 0.096 0.000 0.953 256 K CA -0.498 55.776 56.287 -0.020 0.000 0.800 256 K CB 1.808 34.315 32.500 0.012 0.000 1.243 256 K HN 0.631 nan 8.250 nan 0.000 0.435 257 T N 4.890 119.570 114.554 0.210 0.000 2.749 257 T HA 0.311 4.693 4.350 0.052 0.000 0.295 257 T C 0.036 174.841 174.700 0.176 0.000 0.936 257 T CA -0.420 61.827 62.100 0.245 0.000 1.060 257 T CB 0.137 69.168 68.868 0.271 0.000 0.904 257 T HN 0.341 nan 8.240 nan 0.000 0.500 258 L N 3.011 124.359 121.223 0.207 0.000 2.357 258 L HA 0.483 4.854 4.340 0.052 0.000 0.273 258 L C 1.060 178.045 176.870 0.192 0.000 1.080 258 L CA -0.905 54.048 54.840 0.188 0.000 0.803 258 L CB 1.140 43.322 42.059 0.205 0.000 1.174 258 L HN 0.669 nan 8.230 nan 0.000 0.443 259 S N 0.166 115.938 115.700 0.119 0.000 2.645 259 S HA 0.317 4.818 4.470 0.052 0.000 0.266 259 S C 1.092 175.796 174.600 0.173 0.000 1.258 259 S CA -0.047 58.196 58.200 0.072 0.000 0.990 259 S CB 1.402 64.621 63.200 0.031 0.000 0.967 259 S HN 0.711 nan 8.310 nan 0.000 0.556 260 E N 0.760 121.056 120.200 0.160 0.000 2.097 260 E HA -0.201 4.181 4.350 0.052 0.000 0.196 260 E C 1.588 178.267 176.600 0.132 0.000 1.000 260 E CA 1.997 58.537 56.400 0.233 0.000 0.804 260 E CB -1.395 28.409 29.700 0.173 0.000 0.740 260 E HN 0.891 nan 8.360 nan 0.000 0.454 261 E N 0.205 120.455 120.200 0.083 0.000 2.204 261 E HA -0.081 4.301 4.350 0.052 0.000 0.194 261 E C 2.011 178.643 176.600 0.053 0.000 0.989 261 E CA 1.242 57.675 56.400 0.055 0.000 0.824 261 E CB -0.007 29.715 29.700 0.037 0.000 0.756 261 E HN 0.762 nan 8.360 nan 0.000 0.477 262 E N 0.074 120.315 120.200 0.069 0.000 2.216 262 E HA -0.081 4.300 4.350 0.052 0.000 0.192 262 E C 1.742 178.378 176.600 0.061 0.000 0.988 262 E CA 0.211 56.648 56.400 0.062 0.000 0.834 262 E CB 0.055 29.799 29.700 0.073 0.000 0.772 262 E HN 0.200 nan 8.360 nan 0.000 0.479 263 I N 1.653 122.268 120.570 0.074 0.000 2.118 263 I HA -0.322 3.880 4.170 0.052 0.000 0.241 263 I C 2.514 178.643 176.117 0.019 0.000 1.070 263 I CA 1.643 62.967 61.300 0.040 0.000 1.327 263 I CB -1.109 36.894 38.000 0.004 0.000 1.034 263 I HN 0.238 nan 8.210 nan 0.000 0.405 264 E N 1.135 121.344 120.200 0.015 0.000 2.085 264 E HA -0.268 4.114 4.350 0.052 0.000 0.194 264 E C 2.094 178.702 176.600 0.013 0.000 0.994 264 E CA 1.590 57.993 56.400 0.005 0.000 0.801 264 E CB 0.146 29.847 29.700 0.003 0.000 0.743 264 E HN 0.307 nan 8.360 nan 0.000 0.453 265 K N -0.014 120.396 120.400 0.017 0.000 2.025 265 K HA -0.077 4.274 4.320 0.052 0.000 0.207 265 K C 2.013 178.621 176.600 0.014 0.000 1.049 265 K CA 1.012 57.306 56.287 0.011 0.000 0.933 265 K CB -0.456 32.050 32.500 0.009 0.000 0.714 265 K HN 0.009 nan 8.250 nan 0.000 0.438 266 V N 1.169 121.102 119.914 0.032 0.000 2.343 266 V HA -0.216 3.935 4.120 0.052 0.000 0.247 266 V C 2.126 178.299 176.094 0.131 0.000 1.051 266 V CA 1.513 63.842 62.300 0.049 0.000 1.036 266 V CB -0.410 31.463 31.823 0.084 0.000 0.654 266 V HN 0.248 nan 8.190 nan 0.000 0.451 267 L N -0.260 121.045 121.223 0.136 0.000 2.012 267 L HA -0.237 4.135 4.340 0.052 0.000 0.210 267 L C 2.611 179.563 176.870 0.138 0.000 1.073 267 L CA 1.964 56.907 54.840 0.172 0.000 0.748 267 L CB -0.544 41.534 42.059 0.031 0.000 0.891 267 L HN 0.307 nan 8.230 nan 0.000 0.431 268 K N 0.435 120.867 120.400 0.054 0.000 1.984 268 K HA -0.124 4.227 4.320 0.052 0.000 0.209 268 K C 1.855 178.449 176.600 -0.010 0.000 1.046 268 K CA 1.544 57.843 56.287 0.020 0.000 0.934 268 K CB -0.182 32.319 32.500 0.001 0.000 0.717 268 K HN 0.142 nan 8.250 nan 0.000 0.438 269 N N 0.196 118.875 118.700 -0.035 0.000 2.188 269 N HA -0.072 4.700 4.740 0.052 0.000 0.184 269 N C 1.803 177.205 175.510 -0.180 0.000 1.018 269 N CA 1.489 54.486 53.050 -0.087 0.000 0.858 269 N CB 0.009 38.445 38.487 -0.085 0.000 0.989 269 N HN 0.288 nan 8.380 nan 0.000 0.426 270 I N -1.414 118.997 120.570 -0.265 0.000 2.810 270 I HA 0.001 4.203 4.170 0.052 0.000 0.262 270 I C 0.717 176.431 176.117 -0.672 0.000 1.131 270 I CA 0.578 61.496 61.300 -0.635 0.000 1.453 270 I CB 0.108 37.519 38.000 -0.982 0.000 1.161 270 I HN -0.091 nan 8.210 nan 0.000 0.444 271 F N -0.021 119.861 119.950 -0.113 0.000 2.704 271 F HA 0.231 4.789 4.527 0.051 0.000 0.304 271 F C 0.916 176.694 175.800 -0.038 0.000 1.094 271 F CA -0.230 57.738 58.000 -0.053 0.000 1.275 271 F CB -0.263 38.715 39.000 -0.036 0.000 1.073 271 F HN -0.002 nan 8.300 nan 0.000 0.586 272 N N 1.590 120.339 118.700 0.083 0.000 2.721 272 N HA -0.239 4.533 4.740 0.052 0.000 0.249 272 N C -0.594 174.944 175.510 0.046 0.000 1.072 272 N CA 0.369 53.444 53.050 0.042 0.000 0.710 272 N CB -1.337 37.161 38.487 0.017 0.000 0.993 272 N HN 0.307 nan 8.380 nan 0.000 0.547 273 I N 0.480 121.089 120.570 0.066 0.000 2.321 273 I HA 0.191 4.392 4.170 0.052 0.000 0.291 273 I C 0.106 176.221 176.117 -0.002 0.000 0.998 273 I CA -0.401 60.911 61.300 0.019 0.000 1.227 273 I CB 1.428 39.428 38.000 0.000 0.000 1.368 273 I HN 0.004 nan 8.210 nan 0.000 0.466 274 S N 7.196 122.883 115.700 -0.021 0.000 2.478 274 S HA 0.612 5.114 4.470 0.052 0.000 0.312 274 S C -0.338 174.236 174.600 -0.043 0.000 1.094 274 S CA -0.628 57.556 58.200 -0.027 0.000 1.081 274 S CB 1.321 64.507 63.200 -0.023 0.000 1.007 274 S HN 0.346 nan 8.310 nan 0.000 0.475 275 L N 2.545 123.740 121.223 -0.048 0.000 2.334 275 L HA 0.583 4.954 4.340 0.052 0.000 0.275 275 L C 1.401 178.241 176.870 -0.051 0.000 1.036 275 L CA -0.441 54.363 54.840 -0.060 0.000 0.807 275 L CB 1.057 43.074 42.059 -0.070 0.000 1.231 275 L HN 0.801 nan 8.230 nan 0.000 0.438 276 Q N 2.540 122.307 119.800 -0.056 0.000 2.352 276 Q HA 0.212 4.583 4.340 0.052 0.000 0.212 276 Q C 0.739 176.710 176.000 -0.047 0.000 0.888 276 Q CA 0.378 56.153 55.803 -0.047 0.000 0.934 276 Q CB 0.396 29.106 28.738 -0.047 0.000 1.093 276 Q HN 0.691 nan 8.270 nan 0.000 0.523 277 R N -0.639 119.827 120.500 -0.055 0.000 2.854 277 R HA 0.479 4.851 4.340 0.052 0.000 0.271 277 R C -0.771 175.498 176.300 -0.052 0.000 0.994 277 R CA -0.879 55.190 56.100 -0.052 0.000 0.945 277 R CB 1.918 32.182 30.300 -0.060 0.000 1.194 277 R HN 0.088 nan 8.270 nan 0.000 0.476 278 K N 2.049 122.423 120.400 -0.042 0.000 2.416 278 K HA 0.057 4.409 4.320 0.052 0.000 0.283 278 K C -0.313 176.259 176.600 -0.047 0.000 1.037 278 K CA -0.393 55.872 56.287 -0.037 0.000 0.995 278 K CB 0.007 32.493 32.500 -0.023 0.000 0.938 278 K HN 0.447 nan 8.250 nan 0.000 0.475 279 L N 5.318 126.507 121.223 -0.056 0.000 2.367 279 L HA 0.362 4.734 4.340 0.052 0.000 0.275 279 L C -0.525 176.310 176.870 -0.058 0.000 1.129 279 L CA 0.187 54.983 54.840 -0.073 0.000 0.839 279 L CB 1.173 43.167 42.059 -0.109 0.000 1.133 279 L HN 0.525 nan 8.230 nan 0.000 0.453 280 V N 7.547 127.434 119.914 -0.046 0.000 2.277 280 V HA 0.345 4.497 4.120 0.052 0.000 0.269 280 V C -2.048 173.982 176.094 -0.106 0.000 1.036 280 V CA -1.465 60.817 62.300 -0.030 0.000 0.821 280 V CB 0.663 32.495 31.823 0.014 0.000 1.052 280 V HN 0.766 nan 8.190 nan 0.000 0.462 281 P HA 0.246 nan 4.420 nan 0.000 0.268 281 P C -0.562 176.530 177.300 -0.347 0.000 1.204 281 P CA -0.069 62.731 63.100 -0.500 0.000 0.768 281 P CB 0.637 31.690 31.700 -1.078 0.000 0.842 282 K N 2.051 122.240 120.400 -0.352 0.000 2.468 282 K HA 0.341 4.693 4.320 0.052 0.000 0.252 282 K C -1.406 175.130 176.600 -0.107 0.000 0.932 282 K CA -0.654 55.540 56.287 -0.155 0.000 0.794 282 K CB 1.157 33.571 32.500 -0.144 0.000 1.241 282 K HN 0.524 nan 8.250 nan 0.000 0.428 283 H N 2.374 121.435 119.070 -0.016 0.000 2.380 283 H HA 0.310 4.898 4.556 0.053 0.000 0.231 283 H C 0.036 175.392 175.328 0.047 0.000 1.415 283 H CA -0.545 55.519 56.048 0.027 0.000 1.433 283 H CB 0.685 30.511 29.762 0.106 0.000 1.544 283 H HN 0.837 nan 8.280 nan 0.000 0.503 284 G N 0.331 109.224 108.800 0.155 0.000 2.516 284 G HA2 -0.051 3.941 3.960 0.052 0.000 0.276 284 G HA3 -0.051 3.941 3.960 0.052 0.000 0.276 284 G C 0.574 175.577 174.900 0.172 0.000 1.390 284 G CA 0.079 45.264 45.100 0.140 0.000 1.050 284 G HN 0.706 nan 8.290 nan 0.000 0.519 285 D N -1.582 118.897 120.400 0.132 0.000 2.369 285 D HA 0.032 4.704 4.640 0.052 0.000 0.211 285 D C 0.573 176.960 176.300 0.145 0.000 1.077 285 D CA -0.334 53.752 54.000 0.142 0.000 0.842 285 D CB 0.129 40.998 40.800 0.115 0.000 0.947 285 D HN -0.012 nan 8.370 nan 0.000 0.509 286 R N 0.924 121.500 120.500 0.126 0.000 2.442 286 R HA 0.166 4.537 4.340 0.052 0.000 0.291 286 R C -0.187 176.225 176.300 0.187 0.000 1.069 286 R CA -0.687 55.501 56.100 0.147 0.000 1.022 286 R CB -0.127 30.239 30.300 0.110 0.000 0.976 286 R HN 0.120 nan 8.270 nan 0.000 0.443 287 F N 4.063 124.068 119.950 0.093 0.000 2.593 287 F HA -0.022 4.536 4.527 0.052 0.000 0.393 287 F C -0.439 175.450 175.800 0.149 0.000 1.037 287 F CA 0.750 58.810 58.000 0.101 0.000 1.195 287 F CB -0.011 39.020 39.000 0.051 0.000 1.034 287 F HN 0.422 nan 8.300 nan 0.000 0.552 288 F N 6.090 125.673 119.950 -0.612 0.000 2.839 288 F HA 0.340 4.898 4.527 0.051 0.000 0.344 288 F C -0.957 174.540 175.800 -0.505 0.000 1.242 288 F CA -0.415 57.298 58.000 -0.480 0.000 1.091 288 F CB 0.911 39.689 39.000 -0.370 0.000 1.374 288 F HN 0.534 nan 8.300 nan 0.000 0.553 289 T N 4.394 118.469 114.554 -0.798 0.000 2.942 289 T HA 0.801 5.183 4.350 0.052 0.000 0.289 289 T C 0.160 174.652 174.700 -0.346 0.000 1.044 289 T CA -0.768 61.073 62.100 -0.431 0.000 1.023 289 T CB 1.956 70.702 68.868 -0.203 0.000 1.123 289 T HN 0.697 nan 8.240 nan 0.000 0.512 290 I N 0.000 120.491 120.570 -0.131 0.000 2.984 290 I HA 0.000 4.202 4.170 0.052 0.000 0.288 290 I CA 0.000 61.242 61.300 -0.096 0.000 1.566 290 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494