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 2e21_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNPESRVIRK VLALQNDEKI FSGERRVLIA FSGGVDSVVL TDVLLKLKNY DATA SEQUENCE FSLKEVALAH FNHMLRESAE RDEEFCKEFA KERNMKIFVG KEDVRAFAKE DATA SEQUENCE NRMSLEEAGR FLRYKFLKEI LESEGFDCIA TAHHLNDLLE TSLLFFTRGT DATA SEQUENCE GLDGLIGFLP KEEVIRRPLY YVKRSEIEEY AKFKGLRWVE DETNYEVSIP DATA SEQUENCE RNRIRHRVIP ELKRINENLE DTFLKMVKVL RAEREFLEEE AQKLYKEVKK DATA SEQUENCE GNcLDVKKLK EKPLALQRRV IRKFIGEKDY EKVELVRSLL EKGGEVNLGK DATA SEQUENCE GKVLKRKERW LcFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 N N 3.484 122.042 118.700 -0.236 0.000 2.592 2 N HA 0.717 5.455 4.740 -0.002 0.000 0.292 2 N C -2.636 172.575 175.510 -0.499 0.000 1.260 2 N CA -1.987 50.783 53.050 -0.466 0.000 0.910 2 N CB -0.143 37.852 38.487 -0.820 0.000 1.257 2 N HN 0.153 nan 8.380 nan 0.000 0.569 3 P HA -0.151 nan 4.420 nan 0.000 0.220 3 P C 0.945 178.083 177.300 -0.270 0.000 1.144 3 P CA 1.396 64.276 63.100 -0.367 0.000 0.800 3 P CB 0.360 31.891 31.700 -0.281 0.000 0.772 4 E N -0.402 119.509 120.200 -0.483 0.000 2.057 4 E HA -0.106 4.242 4.350 -0.002 0.000 0.190 4 E C 2.008 178.607 176.600 -0.001 0.000 0.969 4 E CA 1.352 57.593 56.400 -0.265 0.000 0.812 4 E CB -0.315 29.243 29.700 -0.236 0.000 0.777 4 E HN 0.182 nan 8.360 nan 0.000 0.455 5 S N 0.536 116.187 115.700 -0.080 0.000 2.402 5 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 5 S C 2.127 176.733 174.600 0.011 0.000 1.021 5 S CA 0.879 59.068 58.200 -0.018 0.000 0.974 5 S CB -0.346 62.824 63.200 -0.050 0.000 0.800 5 S HN 0.224 nan 8.310 nan 0.000 0.484 6 R N 0.806 121.295 120.500 -0.018 0.000 2.103 6 R HA -0.088 4.250 4.340 -0.002 0.000 0.242 6 R C 2.020 178.364 176.300 0.074 0.000 1.142 6 R CA 1.944 58.050 56.100 0.010 0.000 0.960 6 R CB -0.568 29.721 30.300 -0.019 0.000 0.858 6 R HN 0.428 nan 8.270 nan 0.000 0.439 7 V N 0.858 120.856 119.914 0.141 0.000 2.302 7 V HA -0.209 3.909 4.120 -0.002 0.000 0.243 7 V C 2.359 178.553 176.094 0.168 0.000 1.036 7 V CA 1.285 63.692 62.300 0.178 0.000 1.020 7 V CB -0.396 31.590 31.823 0.272 0.000 0.657 7 V HN 0.286 nan 8.190 nan 0.000 0.453 8 I N 0.515 121.196 120.570 0.186 0.000 2.194 8 I HA -0.289 3.879 4.170 -0.002 0.000 0.246 8 I C 2.605 178.789 176.117 0.112 0.000 1.093 8 I CA 1.924 63.309 61.300 0.142 0.000 1.355 8 I CB -1.239 36.819 38.000 0.097 0.000 1.046 8 I HN 0.384 nan 8.210 nan 0.000 0.413 9 R N 1.448 122.001 120.500 0.089 0.000 2.080 9 R HA -0.198 4.140 4.340 -0.002 0.000 0.236 9 R C 2.300 178.678 176.300 0.131 0.000 1.137 9 R CA 1.729 57.876 56.100 0.079 0.000 0.943 9 R CB -0.084 30.246 30.300 0.049 0.000 0.846 9 R HN 0.292 nan 8.270 nan 0.000 0.431 10 K N -0.215 120.279 120.400 0.157 0.000 2.147 10 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 10 K C 1.995 178.794 176.600 0.331 0.000 1.049 10 K CA 1.378 57.813 56.287 0.248 0.000 0.936 10 K CB 0.063 32.707 32.500 0.240 0.000 0.722 10 K HN 0.083 nan 8.250 nan 0.000 0.446 11 V N 1.251 121.318 119.914 0.255 0.000 2.427 11 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 11 V C 2.020 178.307 176.094 0.321 0.000 1.051 11 V CA 1.263 63.726 62.300 0.273 0.000 1.048 11 V CB -0.273 31.713 31.823 0.273 0.000 0.666 11 V HN 0.197 nan 8.190 nan 0.000 0.456 12 L N 0.322 121.714 121.223 0.281 0.000 2.156 12 L HA 0.037 4.375 4.340 -0.002 0.000 0.208 12 L C 2.554 179.590 176.870 0.277 0.000 1.095 12 L CA 1.934 56.952 54.840 0.298 0.000 0.770 12 L CB -1.454 40.693 42.059 0.146 0.000 0.914 12 L HN 0.292 nan 8.230 nan 0.000 0.439 13 A N -0.967 122.009 122.820 0.261 0.000 1.902 13 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 13 A C 2.359 180.155 177.584 0.354 0.000 1.181 13 A CA 1.422 53.622 52.037 0.271 0.000 0.623 13 A CB -0.672 18.477 19.000 0.248 0.000 0.818 13 A HN 0.347 nan 8.150 nan 0.000 0.443 14 L N -0.931 120.508 121.223 0.361 0.000 2.017 14 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 14 L C 2.906 179.818 176.870 0.070 0.000 1.073 14 L CA 2.151 57.051 54.840 0.100 0.000 0.745 14 L CB -0.369 41.620 42.059 -0.116 0.000 0.894 14 L HN 0.548 nan 8.230 nan 0.000 0.432 15 Q N 0.583 120.481 119.800 0.164 0.000 2.030 15 Q HA -0.289 4.050 4.340 -0.002 0.000 0.204 15 Q C 1.850 177.937 176.000 0.145 0.000 0.986 15 Q CA 2.463 58.370 55.803 0.173 0.000 0.843 15 Q CB -0.564 28.438 28.738 0.440 0.000 0.904 15 Q HN 0.461 nan 8.270 nan 0.000 0.420 16 N N -0.864 117.948 118.700 0.187 0.000 2.104 16 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 16 N C 0.815 176.381 175.510 0.093 0.000 1.024 16 N CA 1.526 54.661 53.050 0.142 0.000 0.853 16 N CB -0.075 38.502 38.487 0.151 0.000 1.008 16 N HN 0.278 nan 8.380 nan 0.000 0.424 17 D N 0.359 120.821 120.400 0.103 0.000 2.123 17 D HA -0.068 4.570 4.640 -0.002 0.000 0.200 17 D C 1.232 177.536 176.300 0.007 0.000 0.976 17 D CA 1.062 55.107 54.000 0.075 0.000 0.831 17 D CB -0.050 40.839 40.800 0.149 0.000 0.974 17 D HN 0.373 nan 8.370 nan 0.000 0.469 18 E N -0.089 120.088 120.200 -0.038 0.000 2.511 18 E HA 0.042 4.391 4.350 -0.002 0.000 0.209 18 E C -0.067 176.467 176.600 -0.109 0.000 0.986 18 E CA 0.005 56.340 56.400 -0.108 0.000 0.974 18 E CB 0.852 30.424 29.700 -0.213 0.000 1.030 18 E HN 0.010 nan 8.360 nan 0.000 0.490 19 K N 1.161 121.519 120.400 -0.070 0.000 3.162 19 K HA -0.171 4.147 4.320 -0.002 0.000 0.268 19 K C 0.930 177.426 176.600 -0.174 0.000 1.062 19 K CA 0.189 56.433 56.287 -0.072 0.000 0.769 19 K CB -2.001 30.467 32.500 -0.054 0.000 1.274 19 K HN 0.158 nan 8.250 nan 0.000 0.478 20 I N -0.663 119.749 120.570 -0.264 0.000 2.151 20 I HA -0.197 3.972 4.170 -0.002 0.000 0.243 20 I C 1.232 176.850 176.117 -0.832 0.000 1.080 20 I CA 1.629 62.593 61.300 -0.559 0.000 1.339 20 I CB -0.490 37.128 38.000 -0.635 0.000 1.039 20 I HN 0.157 nan 8.210 nan 0.000 0.409 21 F N 0.056 119.838 119.950 -0.280 0.000 2.493 21 F HA 0.340 4.865 4.527 -0.003 0.000 0.329 21 F C 0.469 176.205 175.800 -0.106 0.000 1.126 21 F CA -0.472 57.392 58.000 -0.227 0.000 0.937 21 F CB 1.656 40.427 39.000 -0.383 0.000 1.146 21 F HN -0.126 nan 8.300 nan 0.000 0.442 22 S N 0.812 116.565 115.700 0.089 0.000 2.607 22 S HA 0.554 5.022 4.470 -0.002 0.000 0.196 22 S C 0.186 174.816 174.600 0.050 0.000 0.911 22 S CA -0.011 58.221 58.200 0.053 0.000 1.133 22 S CB 0.508 63.711 63.200 0.006 0.000 1.612 22 S HN 1.307 nan 8.310 nan 0.000 0.437 23 G N 0.684 109.530 108.800 0.077 0.000 2.624 23 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.190 23 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.190 23 G C -0.344 174.597 174.900 0.068 0.000 1.008 23 G CA -0.510 44.623 45.100 0.055 0.000 0.731 23 G HN 0.534 nan 8.290 nan 0.000 0.478 24 E N 1.081 121.345 120.200 0.107 0.000 2.414 24 E HA 0.508 4.856 4.350 -0.002 0.000 0.263 24 E C 1.359 178.022 176.600 0.104 0.000 1.000 24 E CA -0.017 56.457 56.400 0.122 0.000 0.914 24 E CB 0.707 30.530 29.700 0.205 0.000 0.948 24 E HN 0.207 nan 8.360 nan 0.000 0.444 25 R N 2.170 122.714 120.500 0.073 0.000 2.142 25 R HA 0.191 4.530 4.340 -0.002 0.000 0.204 25 R C 0.113 176.453 176.300 0.065 0.000 1.059 25 R CA 0.437 56.566 56.100 0.049 0.000 1.055 25 R CB -0.091 30.218 30.300 0.016 0.000 0.976 25 R HN 0.229 nan 8.270 nan 0.000 0.483 26 R N 0.463 121.021 120.500 0.096 0.000 2.343 26 R HA 0.428 4.767 4.340 -0.002 0.000 0.320 26 R C -1.082 175.407 176.300 0.315 0.000 0.956 26 R CA -0.286 55.936 56.100 0.203 0.000 0.836 26 R CB 2.142 32.494 30.300 0.086 0.000 1.151 26 R HN -0.191 nan 8.270 nan 0.000 0.450 27 V N 5.044 125.136 119.914 0.297 0.000 2.357 27 V HA 0.345 4.464 4.120 -0.002 0.000 0.284 27 V C -0.813 175.346 176.094 0.108 0.000 1.018 27 V CA -0.867 61.562 62.300 0.214 0.000 0.841 27 V CB 1.531 33.443 31.823 0.149 0.000 0.991 27 V HN 0.501 nan 8.190 nan 0.000 0.437 28 L N 7.039 128.254 121.223 -0.013 0.000 2.275 28 L HA 0.587 4.925 4.340 -0.002 0.000 0.288 28 L C -0.317 176.521 176.870 -0.053 0.000 1.046 28 L CA 0.306 55.009 54.840 -0.228 0.000 0.805 28 L CB 0.944 42.769 42.059 -0.390 0.000 1.193 28 L HN 0.497 nan 8.230 nan 0.000 0.426 29 I N 4.973 125.533 120.570 -0.017 0.000 2.353 29 I HA 0.370 4.538 4.170 -0.002 0.000 0.293 29 I C 0.429 176.614 176.117 0.113 0.000 0.992 29 I CA -0.727 60.611 61.300 0.064 0.000 1.268 29 I CB 1.694 39.759 38.000 0.109 0.000 1.387 29 I HN 0.785 nan 8.210 nan 0.000 0.478 30 A N 7.124 130.000 122.820 0.094 0.000 2.666 30 A HA 0.160 4.479 4.320 -0.002 0.000 0.301 30 A C -0.459 177.247 177.584 0.202 0.000 1.470 30 A CA 0.007 52.119 52.037 0.124 0.000 1.159 30 A CB -0.718 18.287 19.000 0.008 0.000 1.116 30 A HN 0.531 nan 8.150 nan 0.000 0.548 31 F N 3.900 123.918 119.950 0.112 0.000 2.423 31 F HA 0.235 4.760 4.527 -0.003 0.000 0.356 31 F C 1.607 177.548 175.800 0.236 0.000 1.170 31 F CA -0.035 58.027 58.000 0.105 0.000 1.163 31 F CB 0.736 39.778 39.000 0.071 0.000 1.318 31 F HN 0.591 nan 8.300 nan 0.000 0.569 32 S N 3.053 118.650 115.700 -0.173 0.000 2.371 32 S HA 0.158 4.627 4.470 -0.002 0.000 0.224 32 S C 1.781 176.218 174.600 -0.271 0.000 1.029 32 S CA 0.955 59.123 58.200 -0.053 0.000 0.978 32 S CB -0.352 62.795 63.200 -0.088 0.000 0.833 32 S HN 1.304 nan 8.310 nan 0.000 0.466 33 G N 0.122 108.411 108.800 -0.851 0.000 2.253 33 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.209 33 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.209 33 G C 0.469 175.237 174.900 -0.219 0.000 0.997 33 G CA -0.013 44.678 45.100 -0.682 0.000 0.640 33 G HN 1.053 nan 8.290 nan 0.000 0.496 34 G N 0.066 108.747 108.800 -0.198 0.000 2.651 34 G HA2 0.556 4.514 3.960 -0.002 0.000 0.260 34 G HA3 0.556 4.514 3.960 -0.002 0.000 0.260 34 G C 1.546 176.348 174.900 -0.162 0.000 1.216 34 G CA 0.931 45.997 45.100 -0.056 0.000 0.913 34 G HN 1.110 nan 8.290 nan 0.000 0.535 35 V N 0.089 119.761 119.914 -0.404 0.000 2.222 35 V HA -0.272 3.846 4.120 -0.002 0.000 0.252 35 V C 2.358 178.253 176.094 -0.332 0.000 1.060 35 V CA 2.538 64.411 62.300 -0.712 0.000 1.027 35 V CB -1.021 30.179 31.823 -1.038 0.000 0.644 35 V HN 0.603 nan 8.190 nan 0.000 0.448 36 D N 1.530 121.798 120.400 -0.220 0.000 2.177 36 D HA -0.228 4.410 4.640 -0.002 0.000 0.189 36 D C 2.505 178.752 176.300 -0.088 0.000 1.002 36 D CA 2.674 56.619 54.000 -0.091 0.000 0.845 36 D CB -0.825 39.988 40.800 0.021 0.000 0.960 36 D HN 0.726 nan 8.370 nan 0.000 0.447 37 S N 0.208 115.832 115.700 -0.127 0.000 2.400 37 S HA -0.125 4.344 4.470 -0.002 0.000 0.232 37 S C 2.260 176.876 174.600 0.028 0.000 1.025 37 S CA 1.090 59.236 58.200 -0.090 0.000 0.993 37 S CB -0.674 62.366 63.200 -0.266 0.000 0.808 37 S HN 0.146 nan 8.310 nan 0.000 0.478 38 V N 1.388 121.270 119.914 -0.054 0.000 2.283 38 V HA -0.089 4.030 4.120 -0.002 0.000 0.243 38 V C 2.671 178.863 176.094 0.162 0.000 1.039 38 V CA 1.523 63.871 62.300 0.080 0.000 1.016 38 V CB -0.707 31.182 31.823 0.111 0.000 0.650 38 V HN 0.453 nan 8.190 nan 0.000 0.449 39 V N -0.042 119.887 119.914 0.025 0.000 2.343 39 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 39 V C 2.392 178.421 176.094 -0.108 0.000 1.051 39 V CA 2.158 64.404 62.300 -0.089 0.000 1.036 39 V CB -0.541 31.124 31.823 -0.263 0.000 0.654 39 V HN 0.542 nan 8.190 nan 0.000 0.451 40 L N 0.086 121.292 121.223 -0.028 0.000 1.989 40 L HA -0.172 4.166 4.340 -0.002 0.000 0.211 40 L C 2.461 179.395 176.870 0.106 0.000 1.071 40 L CA 2.665 57.522 54.840 0.027 0.000 0.749 40 L CB -1.176 40.913 42.059 0.050 0.000 0.890 40 L HN 0.324 nan 8.230 nan 0.000 0.431 41 T N -0.813 113.845 114.554 0.175 0.000 2.759 41 T HA -0.238 4.111 4.350 -0.002 0.000 0.269 41 T C 1.516 176.350 174.700 0.224 0.000 1.042 41 T CA 1.744 63.976 62.100 0.220 0.000 1.140 41 T CB -0.460 68.595 68.868 0.311 0.000 0.864 41 T HN 0.565 nan 8.240 nan 0.000 0.455 42 D N 0.229 120.778 120.400 0.249 0.000 2.117 42 D HA -0.061 4.577 4.640 -0.002 0.000 0.198 42 D C 2.039 178.462 176.300 0.205 0.000 0.982 42 D CA 0.566 54.721 54.000 0.258 0.000 0.828 42 D CB -0.080 40.938 40.800 0.364 0.000 0.967 42 D HN 0.148 nan 8.370 nan 0.000 0.464 43 V N 0.437 120.435 119.914 0.140 0.000 2.358 43 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 43 V C 2.470 178.666 176.094 0.169 0.000 1.047 43 V CA 1.140 63.527 62.300 0.144 0.000 1.035 43 V CB -0.404 31.466 31.823 0.079 0.000 0.658 43 V HN 0.330 nan 8.190 nan 0.000 0.452 44 L N -0.880 120.447 121.223 0.173 0.000 2.093 44 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 44 L C 2.355 179.291 176.870 0.109 0.000 1.085 44 L CA 1.256 56.200 54.840 0.174 0.000 0.755 44 L CB -0.451 41.691 42.059 0.139 0.000 0.904 44 L HN 0.301 nan 8.230 nan 0.000 0.435 45 L N -0.088 121.196 121.223 0.101 0.000 2.056 45 L HA -0.222 4.117 4.340 -0.002 0.000 0.207 45 L C 2.659 179.559 176.870 0.050 0.000 1.078 45 L CA 1.300 56.181 54.840 0.068 0.000 0.749 45 L CB -0.393 41.707 42.059 0.069 0.000 0.901 45 L HN 0.222 nan 8.230 nan 0.000 0.433 46 K N 0.741 121.181 120.400 0.068 0.000 2.057 46 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 46 K C 1.757 178.341 176.600 -0.026 0.000 1.050 46 K CA 1.187 57.497 56.287 0.038 0.000 0.935 46 K CB -0.002 32.545 32.500 0.078 0.000 0.715 46 K HN 0.216 nan 8.250 nan 0.000 0.439 47 L N 0.902 122.091 121.223 -0.055 0.000 2.611 47 L HA 0.111 4.450 4.340 -0.002 0.000 0.229 47 L C 2.004 178.715 176.870 -0.264 0.000 1.137 47 L CA -0.039 54.637 54.840 -0.272 0.000 0.901 47 L CB -0.160 41.605 42.059 -0.489 0.000 1.098 47 L HN 0.202 nan 8.230 nan 0.000 0.456 48 K N 1.036 121.400 120.400 -0.060 0.000 2.034 48 K HA -0.239 4.080 4.320 -0.002 0.000 0.214 48 K C 1.709 178.297 176.600 -0.020 0.000 1.051 48 K CA 1.951 58.231 56.287 -0.011 0.000 0.931 48 K CB 0.101 32.606 32.500 0.007 0.000 0.715 48 K HN 0.384 nan 8.250 nan 0.000 0.446 49 N N -0.295 118.390 118.700 -0.025 0.000 2.216 49 N HA -0.165 4.573 4.740 -0.002 0.000 0.183 49 N C 1.726 177.230 175.510 -0.010 0.000 1.017 49 N CA 0.955 54.001 53.050 -0.006 0.000 0.861 49 N CB -0.495 37.995 38.487 0.006 0.000 0.986 49 N HN 0.267 nan 8.380 nan 0.000 0.428 50 Y N 1.021 121.191 120.300 -0.217 0.000 2.193 50 Y HA -0.189 4.359 4.550 -0.003 0.000 0.285 50 Y C 1.371 177.175 175.900 -0.160 0.000 1.166 50 Y CA 1.425 59.367 58.100 -0.263 0.000 1.181 50 Y CB -0.377 37.793 38.460 -0.482 0.000 0.976 50 Y HN -0.089 nan 8.280 nan 0.000 0.520 51 F N -0.180 119.763 119.950 -0.011 0.000 2.797 51 F HA 0.154 4.679 4.527 -0.003 0.000 0.302 51 F C 1.310 177.055 175.800 -0.091 0.000 1.130 51 F CA 0.329 58.273 58.000 -0.094 0.000 1.387 51 F CB -0.865 38.012 39.000 -0.205 0.000 1.107 51 F HN -0.157 nan 8.300 nan 0.000 0.577 52 S N 0.603 116.341 115.700 0.064 0.000 3.749 52 S HA -0.195 4.274 4.470 -0.002 0.000 0.348 52 S C -0.110 174.514 174.600 0.040 0.000 1.045 52 S CA -0.048 58.172 58.200 0.034 0.000 1.051 52 S CB -2.335 60.881 63.200 0.027 0.000 0.898 52 S HN 0.247 nan 8.310 nan 0.000 0.472 53 L N 0.874 122.116 121.223 0.032 0.000 2.275 53 L HA 0.355 4.694 4.340 -0.002 0.000 0.288 53 L C 1.509 178.390 176.870 0.019 0.000 1.046 53 L CA -0.565 54.283 54.840 0.013 0.000 0.805 53 L CB 0.813 42.853 42.059 -0.032 0.000 1.193 53 L HN 0.111 nan 8.230 nan 0.000 0.426 54 K N 1.551 121.965 120.400 0.023 0.000 2.116 54 K HA 0.043 4.361 4.320 -0.002 0.000 0.203 54 K C 0.323 176.943 176.600 0.032 0.000 1.052 54 K CA 0.874 57.172 56.287 0.018 0.000 0.952 54 K CB 0.416 32.918 32.500 0.004 0.000 0.729 54 K HN 0.562 nan 8.250 nan 0.000 0.446 55 E N 0.140 120.376 120.200 0.060 0.000 2.390 55 E HA 0.289 4.637 4.350 -0.002 0.000 0.277 55 E C -1.871 174.828 176.600 0.166 0.000 0.939 55 E CA -0.625 55.842 56.400 0.112 0.000 0.769 55 E CB 2.404 32.179 29.700 0.126 0.000 1.251 55 E HN -0.236 nan 8.360 nan 0.000 0.450 56 V N 1.922 121.930 119.914 0.157 0.000 2.524 56 V HA 0.799 4.917 4.120 -0.002 0.000 0.297 56 V C -0.564 175.597 176.094 0.113 0.000 1.035 56 V CA -0.443 61.932 62.300 0.125 0.000 0.867 56 V CB 1.061 32.924 31.823 0.067 0.000 1.004 56 V HN 0.763 nan 8.190 nan 0.000 0.426 57 A N 5.252 128.109 122.820 0.061 0.000 2.430 57 A HA 0.997 5.315 4.320 -0.002 0.000 0.300 57 A C -1.195 176.337 177.584 -0.087 0.000 1.124 57 A CA -0.728 51.299 52.037 -0.017 0.000 0.766 57 A CB 1.681 20.685 19.000 0.006 0.000 1.328 57 A HN 0.740 nan 8.150 nan 0.000 0.424 58 L N 0.319 121.495 121.223 -0.079 0.000 2.334 58 L HA 0.772 5.110 4.340 -0.002 0.000 0.273 58 L C 0.135 177.078 176.870 0.121 0.000 1.013 58 L CA -0.740 54.078 54.840 -0.036 0.000 0.816 58 L CB 1.980 43.890 42.059 -0.248 0.000 1.278 58 L HN 0.805 nan 8.230 nan 0.000 0.431 59 A N 1.049 124.013 122.820 0.240 0.000 2.375 59 A HA 0.526 4.845 4.320 -0.002 0.000 0.291 59 A C -1.408 176.522 177.584 0.577 0.000 1.160 59 A CA -0.388 51.894 52.037 0.409 0.000 0.747 59 A CB 0.493 19.607 19.000 0.189 0.000 1.170 59 A HN 0.789 nan 8.150 nan 0.000 0.458 60 H N 1.769 121.134 119.070 0.492 0.000 2.481 60 H HA 0.619 5.173 4.556 -0.002 0.000 0.333 60 H C -1.773 173.647 175.328 0.154 0.000 1.066 60 H CA -0.908 55.348 56.048 0.347 0.000 1.209 60 H CB 0.814 30.745 29.762 0.281 0.000 1.445 60 H HN 0.489 nan 8.280 nan 0.000 0.488 61 F N 5.115 124.715 119.950 -0.583 0.000 2.385 61 F HA 0.273 4.799 4.527 -0.001 0.000 0.360 61 F C -0.046 175.342 175.800 -0.686 0.000 1.122 61 F CA -0.571 57.007 58.000 -0.703 0.000 1.090 61 F CB 0.439 39.174 39.000 -0.442 0.000 1.150 61 F HN 0.685 nan 8.300 nan 0.000 0.472 62 N N 4.293 122.382 118.700 -1.018 0.000 2.415 62 N HA 0.042 4.780 4.740 -0.002 0.000 0.246 62 N C 0.400 175.619 175.510 -0.485 0.000 1.078 62 N CA -0.375 52.376 53.050 -0.498 0.000 0.942 62 N CB 0.368 38.672 38.487 -0.306 0.000 1.140 62 N HN 0.702 nan 8.380 nan 0.000 0.501 63 H N 4.142 123.087 119.070 -0.208 0.000 2.521 63 H HA 0.051 4.606 4.556 -0.003 0.000 0.286 63 H C 0.776 176.083 175.328 -0.035 0.000 1.034 63 H CA 0.852 56.890 56.048 -0.017 0.000 1.278 63 H CB 0.030 29.851 29.762 0.099 0.000 1.386 63 H HN 0.686 nan 8.280 nan 0.000 0.567 64 M N -1.174 118.458 119.600 0.053 0.000 2.899 64 M HA -0.277 4.202 4.480 -0.002 0.000 0.195 64 M C 0.198 176.537 176.300 0.065 0.000 0.603 64 M CA 0.435 55.753 55.300 0.030 0.000 0.712 64 M CB -1.591 31.008 32.600 -0.001 0.000 2.569 64 M HN 0.221 nan 8.290 nan 0.000 0.406 65 L N -0.433 120.847 121.223 0.095 0.000 2.129 65 L HA 0.187 4.526 4.340 -0.002 0.000 0.200 65 L C 1.548 178.447 176.870 0.048 0.000 1.159 65 L CA 0.211 55.097 54.840 0.077 0.000 0.795 65 L CB -0.374 41.736 42.059 0.084 0.000 0.951 65 L HN 0.254 nan 8.230 nan 0.000 0.463 66 R N 1.824 122.346 120.500 0.036 0.000 2.644 66 R HA -0.138 4.201 4.340 -0.002 0.000 0.265 66 R C 1.048 177.365 176.300 0.029 0.000 0.985 66 R CA 0.441 56.557 56.100 0.027 0.000 1.097 66 R CB 0.048 30.360 30.300 0.021 0.000 0.931 66 R HN 0.425 nan 8.270 nan 0.000 0.419 67 E N 0.386 120.600 120.200 0.023 0.000 2.511 67 E HA -0.088 4.260 4.350 -0.002 0.000 0.196 67 E C 0.761 177.373 176.600 0.020 0.000 1.066 67 E CA 1.171 57.584 56.400 0.021 0.000 0.871 67 E CB 0.169 29.878 29.700 0.016 0.000 0.863 67 E HN 0.519 nan 8.360 nan 0.000 0.520 68 S N -0.865 114.848 115.700 0.022 0.000 2.524 68 S HA 0.393 4.861 4.470 -0.002 0.000 0.215 68 S C 2.023 176.648 174.600 0.042 0.000 0.986 68 S CA -0.028 58.186 58.200 0.023 0.000 0.911 68 S CB 0.352 63.559 63.200 0.011 0.000 0.805 68 S HN 0.373 nan 8.310 nan 0.000 0.501 69 A N 2.538 125.388 122.820 0.051 0.000 1.940 69 A HA -0.227 4.091 4.320 -0.002 0.000 0.221 69 A C 2.253 179.887 177.584 0.084 0.000 1.190 69 A CA 2.001 54.085 52.037 0.078 0.000 0.647 69 A CB -0.718 18.319 19.000 0.063 0.000 0.821 69 A HN 0.464 nan 8.150 nan 0.000 0.457 70 E N -0.458 119.774 120.200 0.054 0.000 2.072 70 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 70 E C 2.310 178.946 176.600 0.060 0.000 0.985 70 E CA 1.018 57.447 56.400 0.049 0.000 0.801 70 E CB -0.288 29.431 29.700 0.031 0.000 0.750 70 E HN 0.678 nan 8.360 nan 0.000 0.452 71 R N 0.486 121.019 120.500 0.055 0.000 2.073 71 R HA -0.075 4.264 4.340 -0.002 0.000 0.229 71 R C 1.890 178.249 176.300 0.098 0.000 1.120 71 R CA 1.200 57.337 56.100 0.062 0.000 0.967 71 R CB -0.107 30.214 30.300 0.035 0.000 0.862 71 R HN 0.120 nan 8.270 nan 0.000 0.436 72 D N 0.701 121.155 120.400 0.091 0.000 2.123 72 D HA -0.210 4.428 4.640 -0.002 0.000 0.196 72 D C 1.678 178.031 176.300 0.088 0.000 0.992 72 D CA 1.140 55.212 54.000 0.120 0.000 0.833 72 D CB -0.188 40.670 40.800 0.097 0.000 0.954 72 D HN 0.350 nan 8.370 nan 0.000 0.455 73 E N 0.472 120.715 120.200 0.072 0.000 2.038 73 E HA -0.248 4.100 4.350 -0.002 0.000 0.195 73 E C 1.877 178.500 176.600 0.038 0.000 1.000 73 E CA 1.215 57.634 56.400 0.032 0.000 0.803 73 E CB 0.107 29.893 29.700 0.144 0.000 0.750 73 E HN -0.030 nan 8.360 nan 0.000 0.448 74 E N 0.210 120.460 120.200 0.082 0.000 2.118 74 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 74 E C 1.726 178.397 176.600 0.119 0.000 0.992 74 E CA 1.217 57.668 56.400 0.085 0.000 0.804 74 E CB -0.582 29.169 29.700 0.085 0.000 0.741 74 E HN 0.397 nan 8.360 nan 0.000 0.458 75 F N -0.059 119.908 119.950 0.029 0.000 2.171 75 F HA -0.163 4.362 4.527 -0.003 0.000 0.300 75 F C 2.094 177.986 175.800 0.153 0.000 1.090 75 F CA 1.310 59.355 58.000 0.075 0.000 1.293 75 F CB -0.637 38.393 39.000 0.051 0.000 1.013 75 F HN 0.114 nan 8.300 nan 0.000 0.486 76 C N 1.139 120.373 119.300 -0.110 0.000 2.446 76 C HA -0.118 4.340 4.460 -0.002 0.000 0.277 76 C C 2.730 177.696 174.990 -0.040 0.000 1.275 76 C CA 1.104 60.089 59.018 -0.055 0.000 1.727 76 C CB -1.024 26.677 27.740 -0.065 0.000 2.010 76 C HN 0.443 nan 8.230 nan 0.000 0.486 77 K N 0.757 121.142 120.400 -0.026 0.000 2.032 77 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 77 K C 1.910 178.479 176.600 -0.052 0.000 1.048 77 K CA 1.543 57.813 56.287 -0.027 0.000 0.927 77 K CB -0.264 32.235 32.500 -0.003 0.000 0.712 77 K HN 0.599 nan 8.250 nan 0.000 0.441 78 E N 0.013 120.186 120.200 -0.045 0.000 2.110 78 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 78 E C 1.821 178.357 176.600 -0.106 0.000 0.988 78 E CA 0.936 57.306 56.400 -0.050 0.000 0.804 78 E CB -0.150 29.557 29.700 0.012 0.000 0.745 78 E HN 0.231 nan 8.360 nan 0.000 0.458 79 F N 1.295 121.048 119.950 -0.329 0.000 2.171 79 F HA -0.205 4.320 4.527 -0.004 0.000 0.300 79 F C 2.124 177.758 175.800 -0.277 0.000 1.090 79 F CA 1.346 59.141 58.000 -0.341 0.000 1.293 79 F CB -0.081 38.634 39.000 -0.475 0.000 1.013 79 F HN -0.046 nan 8.300 nan 0.000 0.486 80 A N 0.402 123.159 122.820 -0.105 0.000 1.854 80 A HA -0.163 4.156 4.320 -0.002 0.000 0.214 80 A C 2.219 179.698 177.584 -0.174 0.000 1.192 80 A CA 1.687 53.628 52.037 -0.160 0.000 0.611 80 A CB -0.657 18.254 19.000 -0.148 0.000 0.832 80 A HN 0.406 nan 8.150 nan 0.000 0.442 81 K N -0.285 120.031 120.400 -0.139 0.000 2.063 81 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 81 K C 2.012 178.527 176.600 -0.142 0.000 1.048 81 K CA 1.673 57.890 56.287 -0.117 0.000 0.928 81 K CB -0.210 32.239 32.500 -0.084 0.000 0.713 81 K HN 0.624 nan 8.250 nan 0.000 0.442 82 E N 0.780 120.866 120.200 -0.191 0.000 2.033 82 E HA -0.189 4.159 4.350 -0.002 0.000 0.199 82 E C 1.575 178.039 176.600 -0.227 0.000 1.011 82 E CA 1.421 57.690 56.400 -0.219 0.000 0.815 82 E CB 0.085 29.594 29.700 -0.318 0.000 0.755 82 E HN 0.190 nan 8.360 nan 0.000 0.451 83 R N 0.576 120.893 120.500 -0.305 0.000 2.335 83 R HA 0.041 4.380 4.340 -0.002 0.000 0.223 83 R C 0.127 176.341 176.300 -0.143 0.000 0.940 83 R CA 0.201 56.162 56.100 -0.231 0.000 1.086 83 R CB -0.284 29.839 30.300 -0.294 0.000 1.073 83 R HN 0.155 nan 8.270 nan 0.000 0.504 84 N N 1.275 119.896 118.700 -0.131 0.000 2.705 84 N HA -0.202 4.537 4.740 -0.002 0.000 0.255 84 N C -1.066 174.398 175.510 -0.077 0.000 1.008 84 N CA 0.883 53.879 53.050 -0.090 0.000 0.742 84 N CB -0.575 37.874 38.487 -0.064 0.000 0.906 84 N HN 0.250 nan 8.380 nan 0.000 0.541 85 M N -0.060 119.481 119.600 -0.099 0.000 2.578 85 M HA 0.300 4.779 4.480 -0.002 0.000 0.321 85 M C 0.543 176.780 176.300 -0.105 0.000 1.182 85 M CA -1.012 54.241 55.300 -0.079 0.000 0.965 85 M CB 1.623 34.167 32.600 -0.094 0.000 1.694 85 M HN 0.068 nan 8.290 nan 0.000 0.461 86 K N 1.691 122.043 120.400 -0.081 0.000 2.350 86 K HA 0.440 4.759 4.320 -0.002 0.000 0.279 86 K C -1.392 175.005 176.600 -0.340 0.000 1.027 86 K CA -0.007 56.164 56.287 -0.193 0.000 0.969 86 K CB 0.514 33.012 32.500 -0.004 0.000 0.954 86 K HN 0.540 nan 8.250 nan 0.000 0.474 87 I N 4.752 125.010 120.570 -0.521 0.000 2.499 87 I HA 0.403 4.572 4.170 -0.002 0.000 0.288 87 I C -1.868 173.930 176.117 -0.533 0.000 1.048 87 I CA -0.463 60.609 61.300 -0.380 0.000 1.062 87 I CB 0.873 38.775 38.000 -0.164 0.000 1.238 87 I HN 0.498 nan 8.210 nan 0.000 0.426 88 F N 6.673 126.697 119.950 0.123 0.000 2.467 88 F HA 0.675 5.201 4.527 -0.002 0.000 0.336 88 F C -0.213 175.869 175.800 0.469 0.000 1.123 88 F CA -0.987 57.144 58.000 0.219 0.000 0.964 88 F CB 1.877 40.932 39.000 0.093 0.000 1.136 88 F HN 0.238 nan 8.300 nan 0.000 0.447 89 V N 2.891 123.114 119.914 0.515 0.000 2.604 89 V HA 0.917 5.036 4.120 -0.002 0.000 0.305 89 V C -0.396 175.639 176.094 -0.097 0.000 1.043 89 V CA -0.246 62.206 62.300 0.254 0.000 0.888 89 V CB 1.614 33.517 31.823 0.134 0.000 0.995 89 V HN 0.846 nan 8.190 nan 0.000 0.429 90 G N 4.476 112.627 108.800 -1.080 0.000 2.448 90 G HA2 0.674 4.632 3.960 -0.002 0.000 0.324 90 G HA3 0.674 4.632 3.960 -0.002 0.000 0.324 90 G C -1.429 172.814 174.900 -1.096 0.000 1.203 90 G CA -0.745 43.661 45.100 -1.157 0.000 0.954 90 G HN 0.824 nan 8.290 nan 0.000 0.480 91 K N 0.627 120.599 120.400 -0.714 0.000 2.468 91 K HA 0.624 4.943 4.320 -0.002 0.000 0.252 91 K C -1.300 175.027 176.600 -0.455 0.000 0.932 91 K CA -0.569 55.312 56.287 -0.677 0.000 0.794 91 K CB 2.357 34.644 32.500 -0.354 0.000 1.241 91 K HN 0.474 nan 8.250 nan 0.000 0.428 92 E N 1.268 121.214 120.200 -0.423 0.000 2.363 92 E HA 0.061 4.410 4.350 -0.002 0.000 0.281 92 E C -1.957 174.615 176.600 -0.047 0.000 0.953 92 E CA -0.645 55.676 56.400 -0.132 0.000 0.778 92 E CB 1.420 31.125 29.700 0.008 0.000 1.220 92 E HN 0.516 nan 8.360 nan 0.000 0.431 93 D N 3.343 123.763 120.400 0.032 0.000 2.429 93 D HA -0.009 4.630 4.640 -0.002 0.000 0.253 93 D C 0.876 177.265 176.300 0.149 0.000 1.294 93 D CA 0.376 54.423 54.000 0.079 0.000 1.063 93 D CB 0.469 41.326 40.800 0.095 0.000 1.096 93 D HN 0.252 nan 8.370 nan 0.000 0.516 94 V N 4.448 124.448 119.914 0.143 0.000 2.469 94 V HA -0.256 3.862 4.120 -0.002 0.000 0.251 94 V C 2.581 178.807 176.094 0.220 0.000 1.064 94 V CA 1.785 64.206 62.300 0.201 0.000 1.066 94 V CB -0.516 31.443 31.823 0.227 0.000 0.667 94 V HN 0.496 nan 8.190 nan 0.000 0.461 95 R N 0.252 120.849 120.500 0.163 0.000 2.109 95 R HA -0.188 4.150 4.340 -0.002 0.000 0.227 95 R C 2.411 178.792 176.300 0.136 0.000 1.132 95 R CA 1.955 58.133 56.100 0.131 0.000 0.907 95 R CB -0.753 29.603 30.300 0.094 0.000 0.825 95 R HN 0.425 nan 8.270 nan 0.000 0.432 96 A N 0.708 123.605 122.820 0.129 0.000 1.852 96 A HA -0.286 4.032 4.320 -0.002 0.000 0.217 96 A C 2.138 179.803 177.584 0.135 0.000 1.215 96 A CA 1.964 54.069 52.037 0.112 0.000 0.641 96 A CB -1.330 17.736 19.000 0.111 0.000 0.838 96 A HN 0.595 nan 8.150 nan 0.000 0.450 97 F N 0.725 120.712 119.950 0.062 0.000 2.082 97 F HA -0.321 4.205 4.527 -0.003 0.000 0.298 97 F C 2.597 178.430 175.800 0.056 0.000 1.091 97 F CA 1.970 60.013 58.000 0.072 0.000 1.230 97 F CB -0.499 38.568 39.000 0.111 0.000 0.983 97 F HN 0.291 nan 8.300 nan 0.000 0.485 98 A N -0.312 122.646 122.820 0.229 0.000 1.883 98 A HA -0.229 4.089 4.320 -0.002 0.000 0.217 98 A C 2.219 179.799 177.584 -0.006 0.000 1.186 98 A CA 2.007 54.117 52.037 0.121 0.000 0.624 98 A CB -0.683 18.403 19.000 0.143 0.000 0.822 98 A HN 0.483 nan 8.150 nan 0.000 0.444 99 K N -0.398 120.003 120.400 0.002 0.000 1.963 99 K HA -0.155 4.164 4.320 -0.002 0.000 0.216 99 K C 1.853 178.405 176.600 -0.080 0.000 1.045 99 K CA 1.632 57.904 56.287 -0.025 0.000 0.954 99 K CB -0.388 32.111 32.500 -0.002 0.000 0.732 99 K HN 0.555 nan 8.250 nan 0.000 0.442 100 E N 0.670 120.810 120.200 -0.099 0.000 2.339 100 E HA -0.176 4.173 4.350 -0.002 0.000 0.201 100 E C 0.751 177.216 176.600 -0.225 0.000 1.015 100 E CA 0.758 57.075 56.400 -0.139 0.000 0.841 100 E CB -0.096 29.526 29.700 -0.130 0.000 0.754 100 E HN 0.285 nan 8.360 nan 0.000 0.508 101 N N 0.219 118.736 118.700 -0.306 0.000 2.235 101 N HA 0.063 4.802 4.740 -0.002 0.000 0.231 101 N C -0.665 174.720 175.510 -0.208 0.000 1.177 101 N CA -0.063 52.774 53.050 -0.355 0.000 0.874 101 N CB 0.795 38.855 38.487 -0.712 0.000 1.097 101 N HN -0.042 nan 8.380 nan 0.000 0.518 102 R N 0.227 120.647 120.500 -0.133 0.000 3.387 102 R HA -0.176 4.162 4.340 -0.002 0.000 0.254 102 R C -0.158 176.105 176.300 -0.062 0.000 1.006 102 R CA 0.812 56.866 56.100 -0.078 0.000 0.677 102 R CB -2.182 28.076 30.300 -0.070 0.000 1.063 102 R HN 0.444 nan 8.270 nan 0.000 0.453 103 M N -0.457 119.113 119.600 -0.051 0.000 2.724 103 M HA 0.264 4.742 4.480 -0.002 0.000 0.310 103 M C 0.601 176.922 176.300 0.035 0.000 1.217 103 M CA -0.618 54.679 55.300 -0.005 0.000 0.894 103 M CB 2.303 34.917 32.600 0.023 0.000 1.719 103 M HN 0.203 nan 8.290 nan 0.000 0.479 104 S N 0.926 116.654 115.700 0.048 0.000 2.601 104 S HA 0.332 4.801 4.470 -0.002 0.000 0.271 104 S C 0.975 175.632 174.600 0.094 0.000 1.305 104 S CA -0.817 57.417 58.200 0.056 0.000 1.022 104 S CB 0.648 63.872 63.200 0.041 0.000 0.940 104 S HN 0.768 nan 8.310 nan 0.000 0.525 105 L N 0.708 121.989 121.223 0.096 0.000 2.081 105 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 105 L C 2.875 179.829 176.870 0.140 0.000 1.080 105 L CA 2.061 56.978 54.840 0.128 0.000 0.754 105 L CB -0.630 41.494 42.059 0.108 0.000 0.893 105 L HN 0.927 nan 8.230 nan 0.000 0.433 106 E N 0.732 120.994 120.200 0.102 0.000 2.006 106 E HA -0.263 4.085 4.350 -0.002 0.000 0.192 106 E C 2.030 178.696 176.600 0.111 0.000 0.993 106 E CA 1.592 58.050 56.400 0.096 0.000 0.808 106 E CB -0.030 29.703 29.700 0.056 0.000 0.764 106 E HN 0.650 nan 8.360 nan 0.000 0.449 107 E N 0.326 120.586 120.200 0.101 0.000 2.153 107 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 107 E C 1.990 178.698 176.600 0.181 0.000 0.988 107 E CA 1.041 57.512 56.400 0.118 0.000 0.811 107 E CB -0.258 29.496 29.700 0.090 0.000 0.746 107 E HN 0.278 nan 8.360 nan 0.000 0.466 108 A N 1.780 124.722 122.820 0.203 0.000 1.898 108 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 108 A C 2.540 180.231 177.584 0.179 0.000 1.181 108 A CA 1.556 53.777 52.037 0.306 0.000 0.620 108 A CB -1.205 18.018 19.000 0.371 0.000 0.819 108 A HN 0.417 nan 8.150 nan 0.000 0.442 109 G N -1.029 107.860 108.800 0.149 0.000 2.408 109 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 109 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 109 G C 1.759 176.609 174.900 -0.083 0.000 1.150 109 G CA 0.725 45.862 45.100 0.063 0.000 0.776 109 G HN 0.319 nan 8.290 nan 0.000 0.542 110 R N -0.124 120.404 120.500 0.046 0.000 2.070 110 R HA -0.048 4.291 4.340 -0.002 0.000 0.233 110 R C 2.213 178.508 176.300 -0.008 0.000 1.137 110 R CA 1.097 57.211 56.100 0.024 0.000 0.945 110 R CB -1.179 29.171 30.300 0.082 0.000 0.845 110 R HN 0.406 nan 8.270 nan 0.000 0.430 111 F N 1.511 121.423 119.950 -0.063 0.000 2.046 111 F HA -0.206 4.319 4.527 -0.003 0.000 0.297 111 F C 2.210 177.864 175.800 -0.243 0.000 1.123 111 F CA 1.619 59.580 58.000 -0.064 0.000 1.199 111 F CB -0.627 38.383 39.000 0.017 0.000 0.972 111 F HN -0.052 nan 8.300 nan 0.000 0.474 112 L N -0.053 120.844 121.223 -0.542 0.000 2.079 112 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 112 L C 2.788 178.932 176.870 -1.210 0.000 1.081 112 L CA 1.588 55.924 54.840 -0.840 0.000 0.752 112 L CB -0.785 40.899 42.059 -0.625 0.000 0.896 112 L HN 0.186 nan 8.230 nan 0.000 0.433 113 R N -0.249 119.400 120.500 -1.418 0.000 2.062 113 R HA -0.214 4.124 4.340 -0.002 0.000 0.231 113 R C 2.413 178.492 176.300 -0.368 0.000 1.136 113 R CA 1.694 56.995 56.100 -1.332 0.000 0.948 113 R CB -0.551 29.294 30.300 -0.758 0.000 0.845 113 R HN 0.355 nan 8.270 nan 0.000 0.430 114 Y N 1.274 121.329 120.300 -0.407 0.000 2.274 114 Y HA -0.249 4.300 4.550 -0.003 0.000 0.290 114 Y C 2.509 178.235 175.900 -0.290 0.000 1.145 114 Y CA 1.548 59.494 58.100 -0.256 0.000 1.203 114 Y CB 0.112 38.458 38.460 -0.190 0.000 0.984 114 Y HN 0.105 nan 8.280 nan 0.000 0.533 115 K N 0.012 120.153 120.400 -0.432 0.000 2.057 115 K HA -0.242 4.077 4.320 -0.002 0.000 0.206 115 K C 1.969 178.415 176.600 -0.257 0.000 1.050 115 K CA 1.585 57.574 56.287 -0.497 0.000 0.935 115 K CB -0.522 31.539 32.500 -0.732 0.000 0.715 115 K HN 0.361 nan 8.250 nan 0.000 0.439 116 F N 1.773 121.542 119.950 -0.302 0.000 2.102 116 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 116 F C 1.602 177.348 175.800 -0.091 0.000 1.105 116 F CA 1.290 59.228 58.000 -0.102 0.000 1.239 116 F CB -0.298 38.774 39.000 0.120 0.000 0.991 116 F HN -0.045 nan 8.300 nan 0.000 0.474 117 L N 0.326 121.407 121.223 -0.236 0.000 2.042 117 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 117 L C 2.505 179.182 176.870 -0.322 0.000 1.076 117 L CA 1.802 56.456 54.840 -0.310 0.000 0.749 117 L CB -0.751 41.309 42.059 0.001 0.000 0.893 117 L HN 0.118 nan 8.230 nan 0.000 0.432 118 K N -0.204 120.011 120.400 -0.308 0.000 2.057 118 K HA -0.193 4.125 4.320 -0.002 0.000 0.206 118 K C 2.049 178.491 176.600 -0.263 0.000 1.050 118 K CA 1.220 57.330 56.287 -0.296 0.000 0.935 118 K CB -0.079 32.191 32.500 -0.384 0.000 0.715 118 K HN 0.104 nan 8.250 nan 0.000 0.439 119 E N 0.745 120.780 120.200 -0.275 0.000 2.097 119 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 119 E C 1.783 178.215 176.600 -0.280 0.000 1.000 119 E CA 1.116 57.381 56.400 -0.225 0.000 0.804 119 E CB 0.041 29.644 29.700 -0.162 0.000 0.740 119 E HN 0.164 nan 8.360 nan 0.000 0.454 120 I N -0.139 120.166 120.570 -0.442 0.000 2.333 120 I HA -0.128 4.040 4.170 -0.002 0.000 0.246 120 I C 2.296 178.220 176.117 -0.322 0.000 1.106 120 I CA 0.547 61.530 61.300 -0.530 0.000 1.411 120 I CB -1.004 36.494 38.000 -0.838 0.000 1.082 120 I HN 0.203 nan 8.210 nan 0.000 0.420 121 L N 1.434 122.509 121.223 -0.246 0.000 1.990 121 L HA -0.231 4.108 4.340 -0.002 0.000 0.213 121 L C 2.434 179.288 176.870 -0.027 0.000 1.072 121 L CA 2.004 56.808 54.840 -0.060 0.000 0.755 121 L CB -0.507 41.506 42.059 -0.076 0.000 0.889 121 L HN 0.216 nan 8.230 nan 0.000 0.432 122 E N -0.659 119.484 120.200 -0.094 0.000 2.028 122 E HA -0.194 4.154 4.350 -0.002 0.000 0.191 122 E C 2.187 178.737 176.600 -0.082 0.000 0.988 122 E CA 1.542 57.893 56.400 -0.082 0.000 0.799 122 E CB -0.318 29.324 29.700 -0.096 0.000 0.755 122 E HN 0.700 nan 8.360 nan 0.000 0.447 123 S N 0.336 115.972 115.700 -0.108 0.000 2.489 123 S HA -0.067 4.401 4.470 -0.002 0.000 0.228 123 S C 1.750 176.290 174.600 -0.100 0.000 0.995 123 S CA 0.861 59.003 58.200 -0.097 0.000 0.934 123 S CB 0.201 63.342 63.200 -0.100 0.000 0.771 123 S HN 0.020 nan 8.310 nan 0.000 0.522 124 E N 0.791 120.922 120.200 -0.114 0.000 2.489 124 E HA 0.356 4.705 4.350 -0.002 0.000 0.204 124 E C 0.964 177.432 176.600 -0.220 0.000 1.006 124 E CA 0.495 56.830 56.400 -0.108 0.000 0.936 124 E CB 0.487 30.129 29.700 -0.096 0.000 1.002 124 E HN 0.630 nan 8.360 nan 0.000 0.488 125 G N 0.503 109.208 108.800 -0.158 0.000 2.204 125 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.244 125 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.244 125 G C -0.278 174.417 174.900 -0.342 0.000 1.062 125 G CA 0.025 44.987 45.100 -0.229 0.000 0.798 125 G HN 0.125 nan 8.290 nan 0.000 0.496 126 F N 0.025 119.932 119.950 -0.071 0.000 2.399 126 F HA 0.497 5.023 4.527 -0.002 0.000 0.328 126 F C 1.261 177.046 175.800 -0.025 0.000 1.084 126 F CA -0.831 57.148 58.000 -0.034 0.000 1.053 126 F CB 1.058 40.037 39.000 -0.036 0.000 1.209 126 F HN -0.019 nan 8.300 nan 0.000 0.502 127 D N 0.401 120.904 120.400 0.171 0.000 2.346 127 D HA 0.086 4.725 4.640 -0.002 0.000 0.206 127 D C 0.081 176.442 176.300 0.102 0.000 1.001 127 D CA 0.820 54.881 54.000 0.102 0.000 0.871 127 D CB 0.236 41.086 40.800 0.084 0.000 0.943 127 D HN 0.469 nan 8.370 nan 0.000 0.518 128 C N -1.141 118.241 119.300 0.136 0.000 3.275 128 C HA 0.621 5.079 4.460 -0.002 0.000 0.340 128 C C -1.203 173.842 174.990 0.093 0.000 1.366 128 C CA -1.358 57.718 59.018 0.097 0.000 1.227 128 C CB 0.836 28.627 27.740 0.086 0.000 1.512 128 C HN -0.009 nan 8.230 nan 0.000 0.461 129 I N 1.946 122.552 120.570 0.060 0.000 2.404 129 I HA 0.630 4.799 4.170 -0.002 0.000 0.293 129 I C 0.534 176.668 176.117 0.029 0.000 0.992 129 I CA -0.343 60.979 61.300 0.037 0.000 1.149 129 I CB 1.728 39.754 38.000 0.043 0.000 1.315 129 I HN 1.045 nan 8.210 nan 0.000 0.446 130 A N 4.380 127.227 122.820 0.045 0.000 2.312 130 A HA 0.793 5.111 4.320 -0.002 0.000 0.326 130 A C -0.324 177.242 177.584 -0.030 0.000 1.172 130 A CA -0.363 51.700 52.037 0.044 0.000 0.821 130 A CB 1.320 20.405 19.000 0.143 0.000 1.166 130 A HN 0.638 nan 8.150 nan 0.000 0.493 131 T N 1.014 115.504 114.554 -0.106 0.000 2.876 131 T HA 0.511 4.859 4.350 -0.002 0.000 0.289 131 T C 0.873 175.431 174.700 -0.237 0.000 1.014 131 T CA 0.345 62.290 62.100 -0.258 0.000 0.986 131 T CB 1.567 70.140 68.868 -0.492 0.000 1.021 131 T HN 1.040 nan 8.240 nan 0.000 0.458 132 A N 2.367 125.037 122.820 -0.250 0.000 2.261 132 A HA 0.142 4.460 4.320 -0.002 0.000 0.208 132 A C 0.508 178.018 177.584 -0.123 0.000 1.223 132 A CA 0.269 52.229 52.037 -0.130 0.000 0.833 132 A CB -1.014 17.934 19.000 -0.087 0.000 0.830 132 A HN 0.960 nan 8.150 nan 0.000 0.483 133 H N 1.311 120.262 119.070 -0.199 0.000 3.064 133 H HA 0.147 4.701 4.556 -0.003 0.000 0.329 133 H C 0.691 175.977 175.328 -0.070 0.000 1.020 133 H CA 0.945 56.789 56.048 -0.339 0.000 1.402 133 H CB 0.306 29.616 29.762 -0.754 0.000 1.379 133 H HN 0.749 nan 8.280 nan 0.000 0.594 134 H N 1.502 120.700 119.070 0.215 0.000 2.869 134 H HA 0.104 4.659 4.556 -0.003 0.000 0.342 134 H C 0.668 176.082 175.328 0.144 0.000 1.250 134 H CA -1.059 55.083 56.048 0.156 0.000 1.217 134 H CB 1.094 30.896 29.762 0.066 0.000 1.917 134 H HN 0.459 nan 8.280 nan 0.000 0.586 135 L N 0.841 122.223 121.223 0.264 0.000 2.189 135 L HA -0.189 4.149 4.340 -0.002 0.000 0.214 135 L C 1.230 178.211 176.870 0.185 0.000 1.097 135 L CA 1.714 56.621 54.840 0.112 0.000 0.764 135 L CB -1.404 40.710 42.059 0.091 0.000 0.900 135 L HN 0.612 nan 8.230 nan 0.000 0.436 136 N N -0.798 118.131 118.700 0.382 0.000 2.250 136 N HA -0.122 4.616 4.740 -0.002 0.000 0.181 136 N C 1.429 177.024 175.510 0.142 0.000 1.017 136 N CA 1.111 54.292 53.050 0.218 0.000 0.866 136 N CB -0.084 38.507 38.487 0.173 0.000 0.985 136 N HN 0.361 nan 8.380 nan 0.000 0.429 137 D N 0.454 120.933 120.400 0.132 0.000 2.097 137 D HA -0.137 4.501 4.640 -0.002 0.000 0.195 137 D C 1.936 178.320 176.300 0.140 0.000 0.989 137 D CA 0.636 54.648 54.000 0.021 0.000 0.827 137 D CB -0.421 40.312 40.800 -0.111 0.000 0.966 137 D HN 0.113 nan 8.370 nan 0.000 0.456 138 L N 1.263 122.560 121.223 0.124 0.000 1.990 138 L HA -0.157 4.182 4.340 -0.002 0.000 0.213 138 L C 2.288 179.109 176.870 -0.083 0.000 1.072 138 L CA 1.417 56.096 54.840 -0.267 0.000 0.755 138 L CB -0.764 41.052 42.059 -0.405 0.000 0.889 138 L HN 0.073 nan 8.230 nan 0.000 0.432 139 L N -0.930 120.180 121.223 -0.189 0.000 2.012 139 L HA -0.277 4.061 4.340 -0.002 0.000 0.210 139 L C 2.480 179.101 176.870 -0.414 0.000 1.073 139 L CA 1.958 56.348 54.840 -0.750 0.000 0.748 139 L CB -0.287 41.398 42.059 -0.624 0.000 0.891 139 L HN 0.442 nan 8.230 nan 0.000 0.431 140 E N -0.941 119.141 120.200 -0.197 0.000 2.077 140 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 140 E C 1.910 178.488 176.600 -0.037 0.000 0.989 140 E CA 1.905 58.233 56.400 -0.120 0.000 0.800 140 E CB -0.036 29.614 29.700 -0.083 0.000 0.746 140 E HN 0.534 nan 8.360 nan 0.000 0.452 141 T N 0.130 114.708 114.554 0.039 0.000 2.708 141 T HA -0.189 4.159 4.350 -0.002 0.000 0.266 141 T C 2.068 176.946 174.700 0.297 0.000 1.037 141 T CA 1.405 63.618 62.100 0.189 0.000 1.146 141 T CB -0.372 68.658 68.868 0.270 0.000 0.865 141 T HN 0.051 nan 8.240 nan 0.000 0.435 142 S N 0.582 116.381 115.700 0.164 0.000 2.383 142 S HA 0.012 4.480 4.470 -0.002 0.000 0.229 142 S C 1.969 176.688 174.600 0.199 0.000 1.030 142 S CA 0.837 59.166 58.200 0.214 0.000 1.002 142 S CB -0.475 62.877 63.200 0.254 0.000 0.829 142 S HN 0.389 nan 8.310 nan 0.000 0.467 143 L N 0.524 121.765 121.223 0.029 0.000 2.156 143 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 143 L C 2.286 179.213 176.870 0.094 0.000 1.095 143 L CA 0.485 55.329 54.840 0.005 0.000 0.770 143 L CB -0.307 41.669 42.059 -0.140 0.000 0.914 143 L HN 0.339 nan 8.230 nan 0.000 0.439 144 L N -0.956 120.306 121.223 0.064 0.000 2.056 144 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 144 L C 2.173 179.028 176.870 -0.025 0.000 1.078 144 L CA 1.802 56.634 54.840 -0.014 0.000 0.749 144 L CB -0.468 41.534 42.059 -0.095 0.000 0.901 144 L HN 0.017 nan 8.230 nan 0.000 0.433 145 F N -1.565 118.427 119.950 0.072 0.000 2.146 145 F HA -0.200 4.326 4.527 -0.003 0.000 0.298 145 F C 2.291 178.147 175.800 0.094 0.000 1.096 145 F CA 1.845 59.887 58.000 0.069 0.000 1.275 145 F CB -0.659 38.378 39.000 0.062 0.000 1.008 145 F HN 0.105 nan 8.300 nan 0.000 0.480 146 F N 0.709 120.758 119.950 0.165 0.000 2.161 146 F HA -0.266 4.260 4.527 -0.003 0.000 0.300 146 F C 2.304 178.126 175.800 0.037 0.000 1.089 146 F CA 2.013 60.064 58.000 0.085 0.000 1.282 146 F CB -0.545 38.488 39.000 0.055 0.000 1.010 146 F HN -0.160 nan 8.300 nan 0.000 0.485 147 T N 0.728 115.457 114.554 0.291 0.000 2.770 147 T HA -0.080 4.268 4.350 -0.002 0.000 0.258 147 T C 1.976 176.695 174.700 0.032 0.000 1.039 147 T CA 1.046 63.240 62.100 0.157 0.000 1.143 147 T CB -0.160 68.769 68.868 0.102 0.000 0.866 147 T HN 0.184 nan 8.240 nan 0.000 0.428 148 R N 1.114 121.605 120.500 -0.015 0.000 2.148 148 R HA 0.220 4.558 4.340 -0.002 0.000 0.223 148 R C 1.117 177.398 176.300 -0.033 0.000 1.088 148 R CA 0.656 56.723 56.100 -0.055 0.000 0.985 148 R CB -0.358 29.858 30.300 -0.140 0.000 0.880 148 R HN 0.502 nan 8.270 nan 0.000 0.451 149 G N 0.126 108.918 108.800 -0.012 0.000 3.101 149 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.672 149 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.672 149 G C -0.716 174.227 174.900 0.071 0.000 1.331 149 G CA -0.197 44.894 45.100 -0.015 0.000 0.925 149 G HN 0.159 nan 8.290 nan 0.000 0.596 150 T N -0.006 114.569 114.554 0.036 0.000 2.658 150 T HA 0.910 5.259 4.350 -0.002 0.000 0.305 150 T C 0.569 175.278 174.700 0.014 0.000 1.551 150 T CA 0.786 62.946 62.100 0.099 0.000 0.985 150 T CB 1.104 70.112 68.868 0.232 0.000 1.731 150 T HN 2.111 nan 8.240 nan 0.000 0.486 151 G N -0.077 108.733 108.800 0.015 0.000 3.222 151 G HA2 0.575 4.533 3.960 -0.002 0.000 0.263 151 G HA3 0.575 4.533 3.960 -0.002 0.000 0.263 151 G C 0.800 175.687 174.900 -0.021 0.000 1.312 151 G CA -0.511 44.585 45.100 -0.007 0.000 0.934 151 G HN 0.741 nan 8.290 nan 0.000 0.577 152 L N -0.194 121.016 121.223 -0.022 0.000 1.971 152 L HA -0.165 4.173 4.340 -0.002 0.000 0.215 152 L C 2.629 179.450 176.870 -0.080 0.000 1.072 152 L CA 2.036 56.856 54.840 -0.033 0.000 0.758 152 L CB -0.488 41.557 42.059 -0.023 0.000 0.889 152 L HN 0.467 nan 8.230 nan 0.000 0.433 153 D N -0.032 120.309 120.400 -0.099 0.000 2.170 153 D HA -0.214 4.424 4.640 -0.002 0.000 0.193 153 D C 2.016 178.114 176.300 -0.337 0.000 1.004 153 D CA 1.660 55.560 54.000 -0.166 0.000 0.860 153 D CB -0.443 40.279 40.800 -0.131 0.000 0.931 153 D HN 0.449 nan 8.370 nan 0.000 0.448 154 G N -0.045 108.518 108.800 -0.395 0.000 2.394 154 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.215 154 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.215 154 G C 1.629 176.301 174.900 -0.379 0.000 1.165 154 G CA 0.220 44.816 45.100 -0.840 0.000 0.784 154 G HN 0.236 nan 8.290 nan 0.000 0.535 155 L N 0.094 121.261 121.223 -0.093 0.000 2.046 155 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 155 L C 2.815 179.684 176.870 -0.002 0.000 1.077 155 L CA 0.807 55.678 54.840 0.051 0.000 0.747 155 L CB -0.342 41.767 42.059 0.084 0.000 0.896 155 L HN 0.194 nan 8.230 nan 0.000 0.432 156 I N -0.844 119.668 120.570 -0.097 0.000 2.439 156 I HA -0.078 4.090 4.170 -0.002 0.000 0.251 156 I C 1.598 177.610 176.117 -0.175 0.000 1.139 156 I CA 0.717 61.943 61.300 -0.124 0.000 1.438 156 I CB -0.675 37.260 38.000 -0.108 0.000 1.085 156 I HN 0.449 nan 8.210 nan 0.000 0.427 157 G N 1.276 109.932 108.800 -0.239 0.000 2.569 157 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.259 157 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.259 157 G C 0.027 174.806 174.900 -0.201 0.000 1.263 157 G CA 0.055 44.981 45.100 -0.290 0.000 0.928 157 G HN 0.358 nan 8.290 nan 0.000 0.572 158 F N -0.548 119.388 119.950 -0.023 0.000 2.440 158 F HA 0.758 5.284 4.527 -0.002 0.000 0.323 158 F C 0.847 176.706 175.800 0.099 0.000 1.192 158 F CA -1.163 56.840 58.000 0.006 0.000 1.252 158 F CB 0.207 39.198 39.000 -0.016 0.000 1.214 158 F HN 0.469 nan 8.300 nan 0.000 0.578 159 L N 1.475 122.873 121.223 0.292 0.000 2.332 159 L HA 0.365 4.704 4.340 -0.002 0.000 0.269 159 L C -1.380 175.542 176.870 0.088 0.000 1.016 159 L CA -2.070 52.833 54.840 0.105 0.000 0.809 159 L CB 2.088 44.136 42.059 -0.018 0.000 1.280 159 L HN 0.415 nan 8.230 nan 0.000 0.447 160 P HA -0.105 nan 4.420 nan 0.000 0.223 160 P C -0.161 177.019 177.300 -0.199 0.000 1.151 160 P CA 1.194 64.110 63.100 -0.306 0.000 0.787 160 P CB 0.427 31.696 31.700 -0.718 0.000 0.788 161 K N 0.258 120.551 120.400 -0.178 0.000 2.553 161 K HA 0.310 4.629 4.320 -0.002 0.000 0.250 161 K C -1.357 175.186 176.600 -0.095 0.000 0.953 161 K CA -0.319 55.872 56.287 -0.160 0.000 0.800 161 K CB 2.048 34.424 32.500 -0.206 0.000 1.243 161 K HN -0.176 nan 8.250 nan 0.000 0.435 162 E N 3.553 123.715 120.200 -0.063 0.000 2.307 162 E HA 0.118 4.466 4.350 -0.002 0.000 0.280 162 E C -0.776 175.817 176.600 -0.012 0.000 0.900 162 E CA -0.504 55.879 56.400 -0.028 0.000 0.790 162 E CB 1.962 31.663 29.700 0.001 0.000 1.261 162 E HN 0.748 nan 8.360 nan 0.000 0.405 163 E N -0.542 119.655 120.200 -0.005 0.000 3.360 163 E HA -0.309 4.039 4.350 -0.002 0.000 0.397 163 E C 0.805 177.409 176.600 0.006 0.000 1.549 163 E CA 1.897 58.304 56.400 0.012 0.000 1.539 163 E CB -0.773 28.956 29.700 0.048 0.000 1.621 163 E HN 0.404 nan 8.360 nan 0.000 0.465 164 V N -0.343 119.592 119.914 0.036 0.000 3.331 164 V HA 0.431 4.549 4.120 -0.002 0.000 0.332 164 V C 0.496 176.606 176.094 0.028 0.000 1.341 164 V CA 0.013 62.331 62.300 0.031 0.000 1.218 164 V CB -0.436 31.413 31.823 0.044 0.000 1.152 164 V HN 0.276 nan 8.190 nan 0.000 0.445 165 I N 1.770 122.340 120.570 -0.001 0.000 2.441 165 I HA 0.670 4.839 4.170 -0.002 0.000 0.295 165 I C -0.279 175.784 176.117 -0.091 0.000 0.994 165 I CA -0.698 60.581 61.300 -0.035 0.000 1.144 165 I CB 1.808 39.779 38.000 -0.049 0.000 1.314 165 I HN 0.149 nan 8.210 nan 0.000 0.445 166 R N 5.711 126.144 120.500 -0.113 0.000 2.628 166 R HA 0.513 4.851 4.340 -0.002 0.000 0.288 166 R C -0.931 175.298 176.300 -0.119 0.000 0.980 166 R CA -0.839 55.142 56.100 -0.197 0.000 0.891 166 R CB 1.941 32.023 30.300 -0.364 0.000 1.188 166 R HN 0.582 nan 8.270 nan 0.000 0.450 167 R N 2.715 123.160 120.500 -0.093 0.000 2.587 167 R HA 0.261 4.600 4.340 -0.002 0.000 0.283 167 R C -1.926 174.393 176.300 0.033 0.000 1.472 167 R CA -1.598 54.505 56.100 0.005 0.000 1.578 167 R CB 1.198 31.578 30.300 0.133 0.000 1.130 167 R HN 0.254 nan 8.270 nan 0.000 0.602 168 P HA -0.169 nan 4.420 nan 0.000 0.217 168 P C 0.697 178.068 177.300 0.119 0.000 1.148 168 P CA 0.912 64.059 63.100 0.078 0.000 0.828 168 P CB 0.312 32.123 31.700 0.184 0.000 0.783 169 L N -2.702 118.600 121.223 0.131 0.000 2.627 169 L HA 0.025 4.363 4.340 -0.002 0.000 0.233 169 L C 1.871 178.873 176.870 0.220 0.000 1.144 169 L CA 0.263 55.196 54.840 0.155 0.000 0.892 169 L CB -2.022 40.114 42.059 0.130 0.000 1.039 169 L HN -0.015 nan 8.230 nan 0.000 0.442 170 Y N 0.168 120.507 120.300 0.064 0.000 2.062 170 Y HA -0.417 4.131 4.550 -0.003 0.000 0.273 170 Y C 2.228 178.205 175.900 0.127 0.000 1.206 170 Y CA 2.242 60.381 58.100 0.065 0.000 1.125 170 Y CB -0.438 37.930 38.460 -0.152 0.000 0.951 170 Y HN 0.283 nan 8.280 nan 0.000 0.501 171 Y N -1.075 119.394 120.300 0.282 0.000 2.516 171 Y HA 0.037 4.585 4.550 -0.003 0.000 0.291 171 Y C 0.760 176.709 175.900 0.083 0.000 1.131 171 Y CA -0.288 57.906 58.100 0.157 0.000 1.281 171 Y CB 0.104 38.676 38.460 0.187 0.000 1.013 171 Y HN -0.198 nan 8.280 nan 0.000 0.554 172 V N 3.710 123.769 119.914 0.243 0.000 2.555 172 V HA -0.002 4.116 4.120 -0.002 0.000 0.286 172 V C 0.165 176.301 176.094 0.069 0.000 1.044 172 V CA -0.760 61.621 62.300 0.135 0.000 1.026 172 V CB 0.649 32.530 31.823 0.095 0.000 0.981 172 V HN 0.116 nan 8.190 nan 0.000 0.480 173 K N 4.987 125.391 120.400 0.006 0.000 2.118 173 K HA 0.427 4.746 4.320 -0.002 0.000 0.267 173 K C 0.934 177.402 176.600 -0.220 0.000 0.991 173 K CA -0.750 55.498 56.287 -0.065 0.000 0.916 173 K CB 1.776 34.260 32.500 -0.027 0.000 1.041 173 K HN 0.465 nan 8.250 nan 0.000 0.455 174 R N 1.143 121.399 120.500 -0.407 0.000 2.133 174 R HA -0.248 4.091 4.340 -0.002 0.000 0.245 174 R C 2.090 178.245 176.300 -0.242 0.000 1.137 174 R CA 2.769 58.559 56.100 -0.517 0.000 0.947 174 R CB -0.515 29.556 30.300 -0.383 0.000 0.865 174 R HN 0.938 nan 8.270 nan 0.000 0.437 175 S N 0.080 115.698 115.700 -0.137 0.000 2.387 175 S HA -0.193 4.275 4.470 -0.002 0.000 0.230 175 S C 1.678 176.254 174.600 -0.039 0.000 1.035 175 S CA 1.615 59.776 58.200 -0.065 0.000 1.014 175 S CB -0.332 62.848 63.200 -0.034 0.000 0.836 175 S HN 0.520 nan 8.310 nan 0.000 0.466 176 E N 0.823 120.999 120.200 -0.041 0.000 2.072 176 E HA -0.027 4.321 4.350 -0.002 0.000 0.191 176 E C 2.107 178.728 176.600 0.034 0.000 0.985 176 E CA 1.080 57.486 56.400 0.009 0.000 0.801 176 E CB -0.232 29.479 29.700 0.019 0.000 0.750 176 E HN 0.447 nan 8.360 nan 0.000 0.452 177 I N 1.657 122.194 120.570 -0.054 0.000 2.099 177 I HA -0.262 3.907 4.170 -0.002 0.000 0.239 177 I C 2.227 178.314 176.117 -0.051 0.000 1.066 177 I CA 1.580 62.830 61.300 -0.084 0.000 1.324 177 I CB -1.113 36.764 38.000 -0.206 0.000 1.037 177 I HN 0.161 nan 8.210 nan 0.000 0.401 178 E N 0.544 120.679 120.200 -0.108 0.000 2.130 178 E HA -0.251 4.097 4.350 -0.002 0.000 0.196 178 E C 2.097 178.719 176.600 0.037 0.000 0.998 178 E CA 1.461 57.802 56.400 -0.098 0.000 0.806 178 E CB -0.060 29.601 29.700 -0.065 0.000 0.738 178 E HN 0.556 nan 8.360 nan 0.000 0.459 179 E N -0.227 120.018 120.200 0.075 0.000 2.072 179 E HA -0.181 4.167 4.350 -0.002 0.000 0.190 179 E C 1.833 178.552 176.600 0.200 0.000 0.982 179 E CA 0.759 57.234 56.400 0.125 0.000 0.803 179 E CB -0.172 29.576 29.700 0.081 0.000 0.755 179 E HN 0.327 nan 8.360 nan 0.000 0.453 180 Y N 1.429 121.766 120.300 0.061 0.000 2.097 180 Y HA -0.326 4.223 4.550 -0.003 0.000 0.282 180 Y C 2.344 178.343 175.900 0.165 0.000 1.152 180 Y CA 1.698 59.864 58.100 0.110 0.000 1.136 180 Y CB -0.249 38.246 38.460 0.057 0.000 0.975 180 Y HN 0.027 nan 8.280 nan 0.000 0.498 181 A N 0.431 123.513 122.820 0.437 0.000 1.917 181 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 181 A C 2.271 180.080 177.584 0.374 0.000 1.182 181 A CA 2.216 54.460 52.037 0.344 0.000 0.633 181 A CB -0.867 18.075 19.000 -0.097 0.000 0.819 181 A HN 0.593 nan 8.150 nan 0.000 0.448 182 K N -1.645 118.947 120.400 0.320 0.000 1.973 182 K HA -0.156 4.162 4.320 -0.002 0.000 0.210 182 K C 1.842 178.566 176.600 0.208 0.000 1.045 182 K CA 1.564 58.027 56.287 0.294 0.000 0.937 182 K CB -0.448 32.203 32.500 0.252 0.000 0.721 182 K HN 0.309 nan 8.250 nan 0.000 0.438 183 F N 1.996 121.975 119.950 0.048 0.000 2.135 183 F HA -0.253 4.272 4.527 -0.002 0.000 0.300 183 F C 1.326 177.105 175.800 -0.034 0.000 1.074 183 F CA 1.878 59.865 58.000 -0.022 0.000 1.262 183 F CB 0.109 39.049 39.000 -0.100 0.000 1.013 183 F HN 0.043 nan 8.300 nan 0.000 0.489 184 K N -0.302 120.097 120.400 -0.002 0.000 2.397 184 K HA 0.261 4.579 4.320 -0.002 0.000 0.202 184 K C 0.871 177.503 176.600 0.053 0.000 1.022 184 K CA 0.454 56.714 56.287 -0.046 0.000 1.141 184 K CB -0.097 32.412 32.500 0.016 0.000 0.857 184 K HN 0.304 nan 8.250 nan 0.000 0.514 185 G N 2.620 111.472 108.800 0.086 0.000 2.395 185 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.292 185 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.292 185 G C -0.054 174.969 174.900 0.206 0.000 0.953 185 G CA 0.263 45.438 45.100 0.125 0.000 1.207 185 G HN 0.200 nan 8.290 nan 0.000 0.503 186 L N -0.977 120.464 121.223 0.362 0.000 2.416 186 L HA 0.697 5.035 4.340 -0.002 0.000 0.262 186 L C 1.164 178.347 176.870 0.523 0.000 1.093 186 L CA -0.983 54.144 54.840 0.478 0.000 0.801 186 L CB 0.976 43.380 42.059 0.577 0.000 1.191 186 L HN 0.265 nan 8.230 nan 0.000 0.459 187 R N -0.018 120.823 120.500 0.568 0.000 2.787 187 R HA 0.658 4.996 4.340 -0.002 0.000 0.271 187 R C -1.604 175.117 176.300 0.702 0.000 0.993 187 R CA -0.407 55.928 56.100 0.392 0.000 0.993 187 R CB 1.937 32.495 30.300 0.429 0.000 1.155 187 R HN 0.656 nan 8.270 nan 0.000 0.486 188 W N -1.193 120.161 121.300 0.091 0.000 3.057 188 W HA 0.454 5.115 4.660 0.001 0.000 0.328 188 W C -2.037 174.286 176.519 -0.326 0.000 1.232 188 W CA -1.043 56.307 57.345 0.009 0.000 1.187 188 W CB 0.013 29.505 29.460 0.053 0.000 1.417 188 W HN 0.181 nan 8.180 nan 0.000 0.569 189 V N 2.584 122.534 119.914 0.060 0.000 2.649 189 V HA 0.144 4.262 4.120 -0.002 0.000 0.292 189 V C 0.621 176.792 176.094 0.128 0.000 1.055 189 V CA -0.351 61.910 62.300 -0.065 0.000 1.023 189 V CB 1.146 32.975 31.823 0.010 0.000 0.992 189 V HN 0.603 nan 8.190 nan 0.000 0.480 190 E N 2.431 122.648 120.200 0.029 0.000 2.373 190 E HA 0.051 4.400 4.350 -0.002 0.000 0.263 190 E C -0.692 175.964 176.600 0.093 0.000 1.073 190 E CA -0.502 55.957 56.400 0.098 0.000 0.894 190 E CB 0.778 30.495 29.700 0.028 0.000 1.008 190 E HN 0.617 nan 8.360 nan 0.000 0.420 191 D N 3.417 123.886 120.400 0.114 0.000 2.494 191 D HA 0.044 4.683 4.640 -0.002 0.000 0.217 191 D C 0.437 176.786 176.300 0.080 0.000 1.153 191 D CA 0.138 54.185 54.000 0.078 0.000 0.954 191 D CB 0.608 41.452 40.800 0.073 0.000 1.034 191 D HN 0.461 nan 8.370 nan 0.000 0.518 192 E N 0.288 120.523 120.200 0.058 0.000 2.051 192 E HA -0.170 4.178 4.350 -0.002 0.000 0.192 192 E C 1.885 178.526 176.600 0.069 0.000 0.991 192 E CA 0.993 57.429 56.400 0.059 0.000 0.799 192 E CB 0.111 29.832 29.700 0.035 0.000 0.748 192 E HN 0.312 nan 8.360 nan 0.000 0.449 193 T N 1.068 115.650 114.554 0.046 0.000 2.751 193 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 193 T C 0.938 175.679 174.700 0.069 0.000 1.045 193 T CA 0.800 62.925 62.100 0.042 0.000 1.142 193 T CB -0.360 68.515 68.868 0.012 0.000 0.851 193 T HN -0.021 nan 8.240 nan 0.000 0.474 194 N N 0.416 119.163 118.700 0.078 0.000 2.407 194 N HA -0.016 4.723 4.740 -0.002 0.000 0.250 194 N C 0.018 175.627 175.510 0.165 0.000 1.236 194 N CA 0.802 53.902 53.050 0.083 0.000 0.879 194 N CB -0.052 38.458 38.487 0.040 0.000 1.088 194 N HN 0.616 nan 8.380 nan 0.000 0.450 195 Y N -2.142 118.234 120.300 0.126 0.000 4.936 195 Y HA -0.288 4.261 4.550 -0.003 0.000 0.260 195 Y C 0.369 176.264 175.900 -0.009 0.000 0.928 195 Y CA 0.603 58.649 58.100 -0.089 0.000 1.869 195 Y CB -1.161 37.176 38.460 -0.206 0.000 1.344 195 Y HN 0.581 nan 8.280 nan 0.000 0.521 196 E N 1.017 121.318 120.200 0.167 0.000 2.070 196 E HA 0.298 4.646 4.350 -0.002 0.000 0.282 196 E C 0.731 177.399 176.600 0.113 0.000 1.104 196 E CA 0.001 56.467 56.400 0.110 0.000 0.876 196 E CB 0.959 30.704 29.700 0.075 0.000 1.055 196 E HN 0.236 nan 8.360 nan 0.000 0.401 197 V N 3.754 123.736 119.914 0.114 0.000 3.141 197 V HA -0.182 3.936 4.120 -0.002 0.000 0.265 197 V C 1.708 177.841 176.094 0.065 0.000 1.126 197 V CA 1.886 64.251 62.300 0.109 0.000 1.141 197 V CB -0.263 31.622 31.823 0.104 0.000 0.743 197 V HN 0.792 nan 8.190 nan 0.000 0.492 198 S N -0.372 115.359 115.700 0.053 0.000 2.500 198 S HA 0.019 4.488 4.470 -0.002 0.000 0.239 198 S C 0.789 175.405 174.600 0.027 0.000 0.989 198 S CA 0.595 58.816 58.200 0.035 0.000 0.951 198 S CB -0.521 62.698 63.200 0.031 0.000 0.759 198 S HN 0.518 nan 8.310 nan 0.000 0.523 199 I N 2.614 123.203 120.570 0.032 0.000 2.304 199 I HA 0.241 4.409 4.170 -0.002 0.000 0.291 199 I C -1.714 174.407 176.117 0.007 0.000 1.018 199 I CA -2.553 58.757 61.300 0.017 0.000 1.260 199 I CB 1.670 39.681 38.000 0.018 0.000 1.390 199 I HN -0.067 nan 8.210 nan 0.000 0.475 200 P HA -0.245 nan 4.420 nan 0.000 0.217 200 P C 1.597 178.876 177.300 -0.035 0.000 1.158 200 P CA 1.271 64.358 63.100 -0.022 0.000 0.887 200 P CB 0.135 31.812 31.700 -0.038 0.000 0.792 201 R N -0.158 120.316 120.500 -0.044 0.000 2.096 201 R HA -0.138 4.200 4.340 -0.002 0.000 0.240 201 R C 1.911 178.155 176.300 -0.092 0.000 1.139 201 R CA 1.938 57.999 56.100 -0.065 0.000 0.952 201 R CB -1.369 28.896 30.300 -0.058 0.000 0.854 201 R HN 0.206 nan 8.270 nan 0.000 0.436 202 N N -0.033 118.631 118.700 -0.060 0.000 2.270 202 N HA -0.148 4.590 4.740 -0.002 0.000 0.181 202 N C 1.692 177.197 175.510 -0.009 0.000 1.016 202 N CA 1.175 54.189 53.050 -0.060 0.000 0.870 202 N CB -0.353 38.190 38.487 0.094 0.000 0.979 202 N HN 0.166 nan 8.380 nan 0.000 0.431 203 R N 1.538 122.049 120.500 0.018 0.000 2.080 203 R HA -0.015 4.323 4.340 -0.002 0.000 0.236 203 R C 1.976 178.269 176.300 -0.011 0.000 1.137 203 R CA 1.147 57.267 56.100 0.032 0.000 0.943 203 R CB -0.507 29.803 30.300 0.017 0.000 0.846 203 R HN 0.058 nan 8.270 nan 0.000 0.431 204 I N 0.872 121.408 120.570 -0.056 0.000 2.179 204 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 204 I C 2.587 178.625 176.117 -0.132 0.000 1.088 204 I CA 1.776 63.025 61.300 -0.086 0.000 1.357 204 I CB -1.158 36.785 38.000 -0.095 0.000 1.051 204 I HN 0.375 nan 8.210 nan 0.000 0.409 205 R N 0.097 120.467 120.500 -0.216 0.000 2.081 205 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 205 R C 2.276 178.359 176.300 -0.360 0.000 1.131 205 R CA 1.554 57.445 56.100 -0.347 0.000 0.960 205 R CB -0.135 29.840 30.300 -0.542 0.000 0.856 205 R HN 0.436 nan 8.270 nan 0.000 0.436 206 H N -0.963 118.066 119.070 -0.068 0.000 2.547 206 H HA 0.187 4.741 4.556 -0.002 0.000 0.272 206 H C 1.608 176.945 175.328 0.014 0.000 0.971 206 H CA 0.539 56.573 56.048 -0.023 0.000 1.245 206 H CB 0.552 30.317 29.762 0.004 0.000 1.440 206 H HN 0.162 nan 8.280 nan 0.000 0.540 207 R N -0.216 120.340 120.500 0.092 0.000 2.215 207 R HA 0.135 4.473 4.340 -0.002 0.000 0.190 207 R C 2.274 178.580 176.300 0.010 0.000 0.968 207 R CA 0.337 56.472 56.100 0.059 0.000 1.122 207 R CB -0.290 30.042 30.300 0.055 0.000 1.151 207 R HN 0.035 nan 8.270 nan 0.000 0.582 208 V N 2.451 122.353 119.914 -0.020 0.000 2.255 208 V HA -0.143 3.975 4.120 -0.002 0.000 0.243 208 V C 2.497 178.551 176.094 -0.068 0.000 1.038 208 V CA 1.379 63.650 62.300 -0.049 0.000 1.008 208 V CB -0.393 31.389 31.823 -0.068 0.000 0.645 208 V HN 0.093 nan 8.190 nan 0.000 0.449 209 I N 0.324 120.841 120.570 -0.088 0.000 2.194 209 I HA -0.171 3.998 4.170 -0.002 0.000 0.246 209 I C 0.093 176.172 176.117 -0.063 0.000 1.093 209 I CA 2.057 63.297 61.300 -0.100 0.000 1.355 209 I CB -2.692 35.237 38.000 -0.119 0.000 1.046 209 I HN 0.339 nan 8.210 nan 0.000 0.413 210 P HA -0.148 nan 4.420 nan 0.000 0.215 210 P C 1.654 178.946 177.300 -0.013 0.000 1.157 210 P CA 1.344 64.439 63.100 -0.009 0.000 0.868 210 P CB -0.020 31.695 31.700 0.024 0.000 0.788 211 E N -0.646 119.544 120.200 -0.017 0.000 2.106 211 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 211 E C 2.088 178.669 176.600 -0.032 0.000 0.984 211 E CA 0.892 57.281 56.400 -0.019 0.000 0.806 211 E CB -0.709 28.981 29.700 -0.017 0.000 0.750 211 E HN 0.306 nan 8.360 nan 0.000 0.458 212 L N 0.543 121.736 121.223 -0.050 0.000 2.141 212 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 212 L C 2.361 179.203 176.870 -0.047 0.000 1.094 212 L CA 1.072 55.876 54.840 -0.061 0.000 0.763 212 L CB -0.258 41.744 42.059 -0.094 0.000 0.908 212 L HN 0.035 nan 8.230 nan 0.000 0.437 213 K N -0.204 120.172 120.400 -0.041 0.000 2.283 213 K HA -0.105 4.213 4.320 -0.002 0.000 0.202 213 K C 2.068 178.656 176.600 -0.019 0.000 1.048 213 K CA 0.682 56.951 56.287 -0.030 0.000 0.948 213 K CB 0.009 32.493 32.500 -0.026 0.000 0.742 213 K HN 0.264 nan 8.250 nan 0.000 0.458 214 R N 0.207 120.697 120.500 -0.017 0.000 2.237 214 R HA 0.006 4.345 4.340 -0.002 0.000 0.219 214 R C 1.773 178.066 176.300 -0.012 0.000 1.080 214 R CA 0.818 56.911 56.100 -0.011 0.000 0.995 214 R CB 0.025 30.320 30.300 -0.008 0.000 0.875 214 R HN 0.219 nan 8.270 nan 0.000 0.462 215 I N -0.672 119.888 120.570 -0.018 0.000 3.339 215 I HA -0.016 4.152 4.170 -0.002 0.000 0.285 215 I C 0.321 176.428 176.117 -0.015 0.000 1.201 215 I CA 0.166 61.456 61.300 -0.017 0.000 1.434 215 I CB 0.333 38.320 38.000 -0.022 0.000 1.152 215 I HN -0.027 nan 8.210 nan 0.000 0.443 216 N N 0.859 119.548 118.700 -0.019 0.000 2.581 216 N HA 0.073 4.811 4.740 -0.002 0.000 0.279 216 N C 0.267 175.768 175.510 -0.015 0.000 1.124 216 N CA -0.105 52.936 53.050 -0.014 0.000 0.833 216 N CB 1.199 39.678 38.487 -0.014 0.000 1.338 216 N HN 0.042 nan 8.380 nan 0.000 0.533 217 E N 2.123 122.317 120.200 -0.010 0.000 2.171 217 E HA -0.114 4.234 4.350 -0.002 0.000 0.197 217 E C -0.160 176.435 176.600 -0.008 0.000 0.997 217 E CA 1.192 57.587 56.400 -0.009 0.000 0.810 217 E CB 0.154 29.850 29.700 -0.005 0.000 0.738 217 E HN 0.614 nan 8.360 nan 0.000 0.467 218 N N 0.390 119.087 118.700 -0.005 0.000 2.378 218 N HA 0.034 4.773 4.740 -0.002 0.000 0.243 218 N C 0.810 176.325 175.510 0.009 0.000 1.137 218 N CA -0.408 52.642 53.050 0.001 0.000 0.862 218 N CB 0.468 38.956 38.487 0.002 0.000 1.116 218 N HN 0.057 nan 8.380 nan 0.000 0.499 219 L N 0.924 122.145 121.223 -0.002 0.000 2.021 219 L HA -0.250 4.088 4.340 -0.002 0.000 0.215 219 L C 1.698 178.592 176.870 0.040 0.000 1.074 219 L CA 2.012 56.850 54.840 -0.003 0.000 0.760 219 L CB -0.226 41.803 42.059 -0.050 0.000 0.889 219 L HN 0.192 nan 8.230 nan 0.000 0.433 220 E N -0.339 119.878 120.200 0.029 0.000 2.051 220 E HA -0.198 4.150 4.350 -0.002 0.000 0.192 220 E C 1.936 178.616 176.600 0.134 0.000 0.991 220 E CA 1.585 58.037 56.400 0.086 0.000 0.799 220 E CB -0.282 29.443 29.700 0.042 0.000 0.748 220 E HN 0.600 nan 8.360 nan 0.000 0.449 221 D N -0.193 120.246 120.400 0.066 0.000 2.117 221 D HA -0.124 4.514 4.640 -0.002 0.000 0.198 221 D C 2.151 178.472 176.300 0.036 0.000 0.982 221 D CA 1.926 55.949 54.000 0.037 0.000 0.828 221 D CB -0.458 40.347 40.800 0.008 0.000 0.967 221 D HN 0.341 nan 8.370 nan 0.000 0.464 222 T N -1.004 113.582 114.554 0.053 0.000 2.904 222 T HA -0.142 4.206 4.350 -0.002 0.000 0.267 222 T C 1.935 176.679 174.700 0.074 0.000 1.059 222 T CA 0.309 62.435 62.100 0.044 0.000 1.137 222 T CB -0.569 68.323 68.868 0.041 0.000 0.879 222 T HN 0.030 nan 8.240 nan 0.000 0.467 223 F N 2.362 122.290 119.950 -0.036 0.000 2.051 223 F HA 0.087 4.613 4.527 -0.002 0.000 0.296 223 F C 1.968 177.749 175.800 -0.031 0.000 1.122 223 F CA 0.925 58.900 58.000 -0.041 0.000 1.201 223 F CB -0.958 38.008 39.000 -0.057 0.000 0.978 223 F HN 0.155 nan 8.300 nan 0.000 0.472 224 L N 1.168 122.281 121.223 -0.183 0.000 2.089 224 L HA -0.246 4.093 4.340 -0.002 0.000 0.213 224 L C 2.219 178.974 176.870 -0.190 0.000 1.079 224 L CA 2.005 56.696 54.840 -0.249 0.000 0.758 224 L CB -0.980 41.058 42.059 -0.035 0.000 0.891 224 L HN 0.177 nan 8.230 nan 0.000 0.433 225 K N -1.212 119.117 120.400 -0.119 0.000 2.097 225 K HA -0.178 4.141 4.320 -0.002 0.000 0.205 225 K C 2.112 178.648 176.600 -0.107 0.000 1.050 225 K CA 1.748 57.983 56.287 -0.087 0.000 0.938 225 K CB -0.252 32.216 32.500 -0.052 0.000 0.718 225 K HN 0.451 nan 8.250 nan 0.000 0.442 226 M N 0.922 120.436 119.600 -0.144 0.000 2.067 226 M HA -0.189 4.289 4.480 -0.002 0.000 0.260 226 M C 1.896 178.085 176.300 -0.184 0.000 1.069 226 M CA 1.689 56.911 55.300 -0.130 0.000 1.117 226 M CB -0.065 32.478 32.600 -0.095 0.000 1.334 226 M HN -0.066 nan 8.290 nan 0.000 0.407 227 V N 1.135 120.833 119.914 -0.359 0.000 2.282 227 V HA -0.341 3.777 4.120 -0.002 0.000 0.249 227 V C 2.272 178.284 176.094 -0.136 0.000 1.057 227 V CA 2.367 64.478 62.300 -0.314 0.000 1.032 227 V CB -1.144 30.396 31.823 -0.473 0.000 0.645 227 V HN 0.514 nan 8.190 nan 0.000 0.447 228 K N -0.191 120.155 120.400 -0.091 0.000 2.009 228 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 228 K C 2.131 178.709 176.600 -0.036 0.000 1.049 228 K CA 1.719 57.990 56.287 -0.027 0.000 0.929 228 K CB -0.573 31.923 32.500 -0.006 0.000 0.714 228 K HN 0.329 nan 8.250 nan 0.000 0.440 229 V N 1.943 121.829 119.914 -0.047 0.000 2.287 229 V HA -0.272 3.846 4.120 -0.002 0.000 0.248 229 V C 2.252 178.329 176.094 -0.028 0.000 1.053 229 V CA 1.740 64.018 62.300 -0.036 0.000 1.027 229 V CB -0.437 31.364 31.823 -0.036 0.000 0.646 229 V HN 0.297 nan 8.190 nan 0.000 0.447 230 L N -0.779 120.420 121.223 -0.039 0.000 2.046 230 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 230 L C 2.776 179.635 176.870 -0.019 0.000 1.077 230 L CA 1.700 56.524 54.840 -0.027 0.000 0.747 230 L CB -0.661 41.373 42.059 -0.043 0.000 0.896 230 L HN 0.250 nan 8.230 nan 0.000 0.432 231 R N -0.083 120.399 120.500 -0.030 0.000 2.091 231 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 231 R C 2.411 178.710 176.300 -0.001 0.000 1.136 231 R CA 1.496 57.583 56.100 -0.023 0.000 0.959 231 R CB -0.481 29.801 30.300 -0.031 0.000 0.856 231 R HN 0.381 nan 8.270 nan 0.000 0.437 232 A N 1.137 123.959 122.820 0.003 0.000 1.897 232 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 232 A C 1.879 179.501 177.584 0.062 0.000 1.181 232 A CA 1.120 53.170 52.037 0.022 0.000 0.620 232 A CB -0.241 18.759 19.000 -0.001 0.000 0.821 232 A HN 0.302 nan 8.150 nan 0.000 0.443 233 E N -0.646 119.584 120.200 0.049 0.000 2.077 233 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 233 E C 2.321 178.998 176.600 0.128 0.000 0.989 233 E CA 0.867 57.326 56.400 0.098 0.000 0.800 233 E CB -0.182 29.552 29.700 0.057 0.000 0.746 233 E HN 0.402 nan 8.360 nan 0.000 0.452 234 R N 1.451 121.988 120.500 0.062 0.000 2.073 234 R HA -0.176 4.162 4.340 -0.002 0.000 0.234 234 R C 2.064 178.389 176.300 0.042 0.000 1.134 234 R CA 1.587 57.709 56.100 0.036 0.000 0.952 234 R CB -0.271 30.029 30.300 0.001 0.000 0.850 234 R HN 0.233 nan 8.270 nan 0.000 0.433 235 E N -0.688 119.544 120.200 0.053 0.000 2.085 235 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 235 E C 1.856 178.511 176.600 0.091 0.000 0.994 235 E CA 1.406 57.837 56.400 0.052 0.000 0.801 235 E CB -0.282 29.449 29.700 0.051 0.000 0.743 235 E HN 0.283 nan 8.360 nan 0.000 0.453 236 F N 1.165 121.106 119.950 -0.015 0.000 2.134 236 F HA -0.153 4.372 4.527 -0.003 0.000 0.299 236 F C 1.867 177.663 175.800 -0.007 0.000 1.097 236 F CA 1.244 59.238 58.000 -0.010 0.000 1.264 236 F CB -0.277 38.717 39.000 -0.009 0.000 1.001 236 F HN 0.002 nan 8.300 nan 0.000 0.479 237 L N -0.004 121.165 121.223 -0.090 0.000 2.017 237 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 237 L C 2.475 179.242 176.870 -0.172 0.000 1.073 237 L CA 1.775 56.505 54.840 -0.183 0.000 0.745 237 L CB -0.710 41.327 42.059 -0.037 0.000 0.894 237 L HN 0.157 nan 8.230 nan 0.000 0.432 238 E N -0.280 119.861 120.200 -0.098 0.000 2.072 238 E HA -0.220 4.128 4.350 -0.002 0.000 0.191 238 E C 2.071 178.614 176.600 -0.094 0.000 0.985 238 E CA 1.126 57.477 56.400 -0.082 0.000 0.801 238 E CB 0.053 29.724 29.700 -0.049 0.000 0.750 238 E HN 0.512 nan 8.360 nan 0.000 0.452 239 E N 0.670 120.809 120.200 -0.102 0.000 2.015 239 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 239 E C 1.993 178.509 176.600 -0.140 0.000 0.991 239 E CA 0.896 57.244 56.400 -0.088 0.000 0.802 239 E CB -0.008 29.664 29.700 -0.048 0.000 0.759 239 E HN 0.014 nan 8.360 nan 0.000 0.447 240 E N 0.375 120.401 120.200 -0.291 0.000 2.331 240 E HA -0.175 4.173 4.350 -0.002 0.000 0.199 240 E C 1.431 177.920 176.600 -0.186 0.000 1.008 240 E CA 0.982 57.189 56.400 -0.321 0.000 0.843 240 E CB -0.068 29.229 29.700 -0.673 0.000 0.761 240 E HN 0.308 nan 8.360 nan 0.000 0.507 241 A N -0.081 122.649 122.820 -0.150 0.000 1.835 241 A HA -0.130 4.189 4.320 -0.002 0.000 0.213 241 A C 2.038 179.615 177.584 -0.013 0.000 1.210 241 A CA 0.996 52.985 52.037 -0.079 0.000 0.605 241 A CB -0.484 18.466 19.000 -0.085 0.000 0.860 241 A HN 0.131 nan 8.150 nan 0.000 0.447 242 Q N 0.255 120.045 119.800 -0.017 0.000 2.197 242 Q HA -0.245 4.093 4.340 -0.002 0.000 0.211 242 Q C 2.008 178.064 176.000 0.094 0.000 0.993 242 Q CA 1.997 57.831 55.803 0.052 0.000 0.883 242 Q CB -0.388 28.363 28.738 0.021 0.000 0.916 242 Q HN 0.686 nan 8.270 nan 0.000 0.418 243 K N 0.019 120.435 120.400 0.026 0.000 2.009 243 K HA -0.172 4.146 4.320 -0.002 0.000 0.210 243 K C 2.153 178.769 176.600 0.025 0.000 1.049 243 K CA 1.065 57.362 56.287 0.017 0.000 0.929 243 K CB -0.317 32.172 32.500 -0.018 0.000 0.714 243 K HN 0.069 nan 8.250 nan 0.000 0.440 244 L N 0.663 121.895 121.223 0.015 0.000 2.083 244 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 244 L C 2.144 179.043 176.870 0.048 0.000 1.083 244 L CA 1.562 56.407 54.840 0.009 0.000 0.752 244 L CB -0.668 41.386 42.059 -0.007 0.000 0.899 244 L HN 0.163 nan 8.230 nan 0.000 0.433 245 Y N 1.708 121.983 120.300 -0.041 0.000 2.006 245 Y HA -0.260 4.289 4.550 -0.002 0.000 0.266 245 Y C 1.285 177.176 175.900 -0.015 0.000 1.133 245 Y CA 1.858 59.944 58.100 -0.024 0.000 1.098 245 Y CB -0.492 37.970 38.460 0.004 0.000 0.969 245 Y HN 0.222 nan 8.280 nan 0.000 0.482 246 K N 1.676 122.054 120.400 -0.037 0.000 2.243 246 K HA 0.053 4.372 4.320 -0.002 0.000 0.232 246 K C 0.167 176.728 176.600 -0.066 0.000 1.237 246 K CA 0.728 56.943 56.287 -0.120 0.000 1.161 246 K CB 0.096 32.590 32.500 -0.010 0.000 1.505 246 K HN 0.583 nan 8.250 nan 0.000 0.271 247 E N 0.692 120.834 120.200 -0.096 0.000 2.318 247 E HA -0.036 4.312 4.350 -0.002 0.000 0.180 247 E C 0.095 176.634 176.600 -0.103 0.000 0.931 247 E CA 0.134 56.494 56.400 -0.068 0.000 1.396 247 E CB 0.622 30.294 29.700 -0.047 0.000 2.229 247 E HN 0.230 nan 8.360 nan 0.000 0.855 248 V N 0.685 120.508 119.914 -0.152 0.000 3.159 248 V HA 0.195 4.313 4.120 -0.002 0.000 0.234 248 V C 0.484 176.441 176.094 -0.229 0.000 1.313 248 V CA 0.114 62.292 62.300 -0.203 0.000 1.271 248 V CB 1.184 32.889 31.823 -0.196 0.000 1.053 248 V HN -0.043 nan 8.190 nan 0.000 0.476 249 K N 2.863 123.067 120.400 -0.327 0.000 2.171 249 K HA 0.192 4.511 4.320 -0.002 0.000 0.274 249 K C -0.696 175.808 176.600 -0.160 0.000 1.110 249 K CA 0.186 56.253 56.287 -0.367 0.000 0.952 249 K CB -0.154 31.879 32.500 -0.779 0.000 1.309 249 K HN 0.311 nan 8.250 nan 0.000 0.414 250 K N 2.197 122.628 120.400 0.051 0.000 2.404 250 K HA 0.342 4.661 4.320 -0.002 0.000 0.257 250 K C 0.376 177.037 176.600 0.101 0.000 1.026 250 K CA -0.082 56.271 56.287 0.111 0.000 0.951 250 K CB 1.339 33.981 32.500 0.238 0.000 1.203 250 K HN 0.829 nan 8.250 nan 0.000 0.446 251 G N 3.015 111.852 108.800 0.061 0.000 3.138 251 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.247 251 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.247 251 G C -0.028 174.954 174.900 0.136 0.000 1.642 251 G CA -0.020 45.113 45.100 0.055 0.000 1.087 251 G HN 0.619 nan 8.290 nan 0.000 0.558 252 N N 0.190 119.004 118.700 0.191 0.000 2.536 252 N HA 0.482 5.221 4.740 -0.002 0.000 0.286 252 N C -0.233 175.614 175.510 0.562 0.000 1.577 252 N CA 0.141 53.401 53.050 0.349 0.000 0.883 252 N CB 0.301 38.909 38.487 0.202 0.000 1.390 252 N HN 0.716 nan 8.380 nan 0.000 0.491 253 c N -0.491 118.347 118.600 0.397 0.000 3.295 253 c HA 0.641 5.209 4.570 -0.002 0.000 0.370 253 c C -1.281 172.709 174.090 -0.167 0.000 1.974 253 c CA -0.678 55.807 56.329 0.259 0.000 1.282 253 c CB 1.080 43.828 42.510 0.398 0.000 2.380 253 c HN 0.189 nan 8.230 nan 0.000 0.443 254 L N 1.816 122.940 121.223 -0.164 0.000 2.541 254 L HA 0.339 4.678 4.340 -0.002 0.000 0.266 254 L C -0.487 176.175 176.870 -0.346 0.000 0.966 254 L CA 0.220 54.853 54.840 -0.344 0.000 0.871 254 L CB 1.151 42.898 42.059 -0.521 0.000 1.232 254 L HN 0.661 nan 8.230 nan 0.000 0.408 255 D N 3.058 123.140 120.400 -0.530 0.000 2.501 255 D HA -0.043 4.596 4.640 -0.002 0.000 0.268 255 D C 1.257 177.242 176.300 -0.524 0.000 1.361 255 D CA 0.362 53.841 54.000 -0.869 0.000 1.258 255 D CB 0.703 41.056 40.800 -0.746 0.000 1.136 255 D HN 0.353 nan 8.370 nan 0.000 0.528 256 V N 3.796 123.442 119.914 -0.446 0.000 2.660 256 V HA -0.284 3.835 4.120 -0.002 0.000 0.257 256 V C 2.482 178.427 176.094 -0.248 0.000 1.088 256 V CA 1.807 63.942 62.300 -0.276 0.000 1.106 256 V CB -0.508 31.196 31.823 -0.199 0.000 0.686 256 V HN 0.424 nan 8.190 nan 0.000 0.481 257 K N 0.667 120.878 120.400 -0.314 0.000 2.063 257 K HA -0.199 4.119 4.320 -0.002 0.000 0.208 257 K C 2.079 178.567 176.600 -0.186 0.000 1.048 257 K CA 1.709 57.858 56.287 -0.230 0.000 0.928 257 K CB -0.142 32.205 32.500 -0.255 0.000 0.713 257 K HN 0.437 nan 8.250 nan 0.000 0.442 258 K N -0.098 120.172 120.400 -0.217 0.000 2.067 258 K HA 0.046 4.365 4.320 -0.002 0.000 0.203 258 K C 2.107 178.627 176.600 -0.133 0.000 1.048 258 K CA 0.910 57.100 56.287 -0.162 0.000 0.954 258 K CB -0.132 32.265 32.500 -0.173 0.000 0.737 258 K HN 0.060 nan 8.250 nan 0.000 0.444 259 L N 1.814 122.946 121.223 -0.152 0.000 1.956 259 L HA -0.278 4.060 4.340 -0.002 0.000 0.216 259 L C 2.694 179.511 176.870 -0.090 0.000 1.073 259 L CA 1.521 56.292 54.840 -0.116 0.000 0.762 259 L CB -0.591 41.392 42.059 -0.128 0.000 0.889 259 L HN 0.256 nan 8.230 nan 0.000 0.433 260 K N 0.820 121.164 120.400 -0.094 0.000 2.097 260 K HA -0.300 4.019 4.320 -0.002 0.000 0.214 260 K C 1.713 178.278 176.600 -0.057 0.000 1.052 260 K CA 2.367 58.611 56.287 -0.072 0.000 0.932 260 K CB -0.311 32.145 32.500 -0.074 0.000 0.716 260 K HN 0.439 nan 8.250 nan 0.000 0.455 261 E N 0.259 120.422 120.200 -0.062 0.000 2.208 261 E HA -0.060 4.289 4.350 -0.002 0.000 0.193 261 E C 0.446 177.022 176.600 -0.041 0.000 0.988 261 E CA 0.586 56.957 56.400 -0.049 0.000 0.828 261 E CB 0.158 29.827 29.700 -0.052 0.000 0.763 261 E HN 0.166 nan 8.360 nan 0.000 0.478 262 K N 0.956 121.328 120.400 -0.047 0.000 2.149 262 K HA 0.174 4.493 4.320 -0.002 0.000 0.245 262 K C -2.402 174.181 176.600 -0.029 0.000 1.024 262 K CA -1.992 54.272 56.287 -0.038 0.000 0.899 262 K CB -0.511 31.961 32.500 -0.046 0.000 1.038 262 K HN -0.176 nan 8.250 nan 0.000 0.496 263 P HA 0.017 nan 4.420 nan 0.000 0.263 263 P C 1.087 178.380 177.300 -0.012 0.000 1.195 263 P CA 0.167 63.259 63.100 -0.012 0.000 0.762 263 P CB 0.412 32.108 31.700 -0.007 0.000 0.799 264 L N 3.948 125.168 121.223 -0.004 0.000 2.034 264 L HA -0.358 3.980 4.340 -0.002 0.000 0.217 264 L C 2.031 178.905 176.870 0.006 0.000 1.077 264 L CA 2.339 57.180 54.840 0.001 0.000 0.769 264 L CB -0.647 41.420 42.059 0.013 0.000 0.890 264 L HN 0.425 nan 8.230 nan 0.000 0.435 265 A N -0.413 122.413 122.820 0.010 0.000 1.908 265 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 265 A C 2.127 179.707 177.584 -0.006 0.000 1.181 265 A CA 1.864 53.907 52.037 0.011 0.000 0.627 265 A CB -0.705 18.303 19.000 0.013 0.000 0.818 265 A HN 0.522 nan 8.150 nan 0.000 0.445 266 L N -1.177 120.034 121.223 -0.020 0.000 2.072 266 L HA -0.214 4.125 4.340 -0.002 0.000 0.205 266 L C 2.900 179.758 176.870 -0.019 0.000 1.079 266 L CA 1.326 56.145 54.840 -0.034 0.000 0.752 266 L CB -0.689 41.341 42.059 -0.049 0.000 0.906 266 L HN 0.490 nan 8.230 nan 0.000 0.436 267 Q N 0.106 119.895 119.800 -0.018 0.000 1.985 267 Q HA -0.265 4.074 4.340 -0.002 0.000 0.207 267 Q C 2.322 178.317 176.000 -0.007 0.000 0.996 267 Q CA 1.880 57.672 55.803 -0.018 0.000 0.851 267 Q CB -0.245 28.477 28.738 -0.026 0.000 0.921 267 Q HN 0.424 nan 8.270 nan 0.000 0.418 268 R N 0.176 120.673 120.500 -0.005 0.000 2.139 268 R HA -0.133 4.206 4.340 -0.002 0.000 0.243 268 R C 2.321 178.624 176.300 0.006 0.000 1.145 268 R CA 0.968 57.068 56.100 0.000 0.000 0.976 268 R CB -0.214 30.096 30.300 0.018 0.000 0.866 268 R HN 0.192 nan 8.270 nan 0.000 0.449 269 R N 0.304 120.803 120.500 -0.001 0.000 2.062 269 R HA -0.062 4.277 4.340 -0.002 0.000 0.231 269 R C 2.382 178.675 176.300 -0.011 0.000 1.136 269 R CA 1.154 57.245 56.100 -0.015 0.000 0.948 269 R CB -0.790 29.491 30.300 -0.032 0.000 0.845 269 R HN 0.106 nan 8.270 nan 0.000 0.430 270 V N 2.151 122.077 119.914 0.021 0.000 2.237 270 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 270 V C 2.553 178.725 176.094 0.130 0.000 1.046 270 V CA 1.604 63.963 62.300 0.099 0.000 1.007 270 V CB -0.498 31.402 31.823 0.128 0.000 0.638 270 V HN 0.182 nan 8.190 nan 0.000 0.445 271 I N 0.036 120.660 120.570 0.089 0.000 2.185 271 I HA -0.300 3.869 4.170 -0.002 0.000 0.246 271 I C 2.623 178.819 176.117 0.132 0.000 1.088 271 I CA 1.926 63.296 61.300 0.117 0.000 1.347 271 I CB -1.317 36.708 38.000 0.041 0.000 1.041 271 I HN 0.383 nan 8.210 nan 0.000 0.415 272 R N 1.267 121.805 120.500 0.063 0.000 2.083 272 R HA -0.224 4.114 4.340 -0.002 0.000 0.237 272 R C 2.332 178.658 176.300 0.043 0.000 1.137 272 R CA 1.930 58.054 56.100 0.041 0.000 0.951 272 R CB -0.179 30.127 30.300 0.011 0.000 0.851 272 R HN 0.337 nan 8.270 nan 0.000 0.434 273 K N -0.617 119.785 120.400 0.002 0.000 2.025 273 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 273 K C 2.069 178.733 176.600 0.106 0.000 1.049 273 K CA 1.387 57.633 56.287 -0.068 0.000 0.933 273 K CB -0.309 31.952 32.500 -0.399 0.000 0.714 273 K HN 0.065 nan 8.250 nan 0.000 0.438 274 F N 2.047 122.063 119.950 0.111 0.000 2.046 274 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 274 F C 2.067 178.019 175.800 0.254 0.000 1.123 274 F CA 1.534 59.699 58.000 0.275 0.000 1.199 274 F CB -0.451 38.726 39.000 0.296 0.000 0.972 274 F HN 0.014 nan 8.300 nan 0.000 0.474 275 I N -0.119 120.596 120.570 0.241 0.000 2.657 275 I HA -0.149 4.019 4.170 -0.002 0.000 0.261 275 I C 1.839 178.014 176.117 0.097 0.000 1.212 275 I CA 1.483 62.848 61.300 0.108 0.000 1.453 275 I CB -0.874 37.175 38.000 0.082 0.000 1.092 275 I HN 0.521 nan 8.210 nan 0.000 0.452 276 G N 0.308 109.154 108.800 0.078 0.000 2.257 276 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.267 276 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.267 276 G C 0.271 175.193 174.900 0.037 0.000 0.984 276 G CA 0.578 45.705 45.100 0.045 0.000 0.626 276 G HN 0.457 nan 8.290 nan 0.000 0.540 277 E N -0.321 119.904 120.200 0.042 0.000 2.254 277 E HA 0.663 5.011 4.350 -0.002 0.000 0.261 277 E C 0.928 177.546 176.600 0.030 0.000 1.051 277 E CA -0.502 55.917 56.400 0.032 0.000 0.902 277 E CB 0.832 30.548 29.700 0.027 0.000 1.168 277 E HN 0.419 nan 8.360 nan 0.000 0.423 278 K N 0.330 120.750 120.400 0.033 0.000 2.554 278 K HA 0.082 4.400 4.320 -0.002 0.000 0.211 278 K C -0.245 176.387 176.600 0.054 0.000 1.226 278 K CA -0.150 56.160 56.287 0.039 0.000 1.025 278 K CB 0.894 33.418 32.500 0.040 0.000 1.021 278 K HN 0.451 nan 8.250 nan 0.000 0.600 279 D N 0.458 120.888 120.400 0.050 0.000 2.302 279 D HA -0.065 4.574 4.640 -0.002 0.000 0.248 279 D C 0.828 177.176 176.300 0.080 0.000 1.094 279 D CA -0.344 53.700 54.000 0.073 0.000 0.897 279 D CB 1.032 41.867 40.800 0.058 0.000 1.200 279 D HN -0.021 nan 8.370 nan 0.000 0.429 280 Y N 2.400 122.703 120.300 0.006 0.000 2.102 280 Y HA -0.309 4.240 4.550 -0.003 0.000 0.280 280 Y C 1.967 177.868 175.900 0.001 0.000 1.178 280 Y CA 2.162 60.262 58.100 0.001 0.000 1.146 280 Y CB 0.021 38.478 38.460 -0.005 0.000 0.968 280 Y HN 0.422 nan 8.280 nan 0.000 0.504 281 E N 0.690 120.881 120.200 -0.014 0.000 2.021 281 E HA -0.231 4.117 4.350 -0.002 0.000 0.200 281 E C 2.174 178.690 176.600 -0.140 0.000 1.015 281 E CA 1.845 58.188 56.400 -0.094 0.000 0.824 281 E CB -0.403 29.310 29.700 0.022 0.000 0.762 281 E HN 0.538 nan 8.360 nan 0.000 0.454 282 K N 0.314 120.670 120.400 -0.073 0.000 1.991 282 K HA -0.132 4.187 4.320 -0.002 0.000 0.212 282 K C 2.306 178.848 176.600 -0.096 0.000 1.049 282 K CA 1.565 57.813 56.287 -0.064 0.000 0.932 282 K CB -0.464 32.020 32.500 -0.027 0.000 0.717 282 K HN -0.048 nan 8.250 nan 0.000 0.441 283 V N 2.153 122.005 119.914 -0.102 0.000 2.250 283 V HA -0.289 3.830 4.120 -0.002 0.000 0.253 283 V C 2.228 178.224 176.094 -0.163 0.000 1.065 283 V CA 1.910 64.147 62.300 -0.105 0.000 1.039 283 V CB -0.470 31.297 31.823 -0.093 0.000 0.647 283 V HN 0.344 nan 8.190 nan 0.000 0.446 284 E N -0.632 119.388 120.200 -0.301 0.000 2.268 284 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 284 E C 2.006 178.495 176.600 -0.184 0.000 0.995 284 E CA 0.855 57.060 56.400 -0.325 0.000 0.836 284 E CB -0.168 29.167 29.700 -0.609 0.000 0.763 284 E HN 0.470 nan 8.360 nan 0.000 0.491 285 L N 0.096 121.232 121.223 -0.145 0.000 2.095 285 L HA -0.091 4.248 4.340 -0.002 0.000 0.204 285 L C 2.223 179.049 176.870 -0.073 0.000 1.080 285 L CA 1.050 55.835 54.840 -0.092 0.000 0.759 285 L CB -0.372 41.644 42.059 -0.072 0.000 0.914 285 L HN -0.124 nan 8.230 nan 0.000 0.439 286 V N -0.233 119.638 119.914 -0.072 0.000 2.358 286 V HA -0.246 3.872 4.120 -0.002 0.000 0.246 286 V C 2.701 178.762 176.094 -0.055 0.000 1.047 286 V CA 1.892 64.158 62.300 -0.057 0.000 1.035 286 V CB -0.814 30.985 31.823 -0.041 0.000 0.658 286 V HN 0.476 nan 8.190 nan 0.000 0.452 287 R N 1.092 121.553 120.500 -0.065 0.000 2.105 287 R HA -0.199 4.140 4.340 -0.002 0.000 0.239 287 R C 2.584 178.850 176.300 -0.058 0.000 1.135 287 R CA 1.899 57.961 56.100 -0.062 0.000 0.967 287 R CB -0.388 29.868 30.300 -0.073 0.000 0.861 287 R HN 0.702 nan 8.270 nan 0.000 0.442 288 S N 0.400 116.065 115.700 -0.059 0.000 2.402 288 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 288 S C 1.269 175.844 174.600 -0.042 0.000 1.030 288 S CA 0.778 58.950 58.200 -0.047 0.000 1.003 288 S CB -0.245 62.929 63.200 -0.044 0.000 0.813 288 S HN 0.209 nan 8.310 nan 0.000 0.477 289 L N 1.824 123.021 121.223 -0.044 0.000 2.974 289 L HA 0.391 4.729 4.340 -0.002 0.000 0.250 289 L C 0.790 177.632 176.870 -0.047 0.000 1.376 289 L CA 0.395 55.212 54.840 -0.039 0.000 1.170 289 L CB -1.122 40.915 42.059 -0.037 0.000 1.577 289 L HN 0.457 nan 8.230 nan 0.000 0.429 290 L N -2.217 118.976 121.223 -0.050 0.000 2.953 290 L HA 0.186 4.524 4.340 -0.002 0.000 0.258 290 L C 1.554 178.392 176.870 -0.054 0.000 1.100 290 L CA 0.047 54.850 54.840 -0.062 0.000 0.971 290 L CB 0.610 42.628 42.059 -0.067 0.000 1.474 290 L HN 0.188 nan 8.230 nan 0.000 0.540 291 E N 0.358 120.533 120.200 -0.042 0.000 2.306 291 E HA 0.081 4.429 4.350 -0.002 0.000 0.201 291 E C 0.654 177.237 176.600 -0.028 0.000 0.874 291 E CA 0.154 56.533 56.400 -0.035 0.000 0.972 291 E CB 0.787 30.469 29.700 -0.030 0.000 0.957 291 E HN 0.032 nan 8.360 nan 0.000 0.492 292 K N 2.310 122.695 120.400 -0.026 0.000 2.292 292 K HA 0.293 4.611 4.320 -0.002 0.000 0.270 292 K C 0.138 176.727 176.600 -0.018 0.000 1.062 292 K CA -0.124 56.151 56.287 -0.020 0.000 0.916 292 K CB 0.949 33.438 32.500 -0.019 0.000 1.166 292 K HN -0.021 nan 8.250 nan 0.000 0.458 293 G N 2.060 110.852 108.800 -0.013 0.000 2.690 293 G HA2 0.393 4.351 3.960 -0.002 0.000 0.239 293 G HA3 0.393 4.351 3.960 -0.002 0.000 0.239 293 G C 0.250 175.146 174.900 -0.007 0.000 1.233 293 G CA 0.345 45.440 45.100 -0.008 0.000 0.847 293 G HN 0.987 nan 8.290 nan 0.000 0.588 294 G N -0.355 108.443 108.800 -0.002 0.000 2.250 294 G HA2 0.435 4.393 3.960 -0.002 0.000 0.252 294 G HA3 0.435 4.393 3.960 -0.002 0.000 0.252 294 G C -0.557 174.341 174.900 -0.003 0.000 1.325 294 G CA 0.310 45.409 45.100 -0.002 0.000 1.091 294 G HN 1.368 nan 8.290 nan 0.000 0.476 295 E N -2.408 117.788 120.200 -0.007 0.000 2.456 295 E HA 0.776 5.125 4.350 -0.002 0.000 0.276 295 E C -1.673 174.916 176.600 -0.019 0.000 0.981 295 E CA -1.148 55.245 56.400 -0.011 0.000 0.814 295 E CB 2.481 32.180 29.700 -0.002 0.000 1.382 295 E HN 1.073 nan 8.360 nan 0.000 0.459 296 V N 1.422 121.319 119.914 -0.027 0.000 2.752 296 V HA 0.302 4.420 4.120 -0.002 0.000 0.302 296 V C -1.141 174.937 176.094 -0.026 0.000 1.133 296 V CA -0.996 61.287 62.300 -0.029 0.000 0.919 296 V CB 1.896 33.695 31.823 -0.040 0.000 1.026 296 V HN 0.754 nan 8.190 nan 0.000 0.429 297 N N 4.733 123.425 118.700 -0.013 0.000 2.455 297 N HA 0.615 5.353 4.740 -0.002 0.000 0.280 297 N C -0.638 174.869 175.510 -0.005 0.000 1.055 297 N CA -0.051 52.998 53.050 -0.003 0.000 0.961 297 N CB 1.464 39.953 38.487 0.004 0.000 1.121 297 N HN 0.643 nan 8.380 nan 0.000 0.476 298 L N 1.398 122.623 121.223 0.003 0.000 2.845 298 L HA 0.562 4.900 4.340 -0.002 0.000 0.223 298 L C 1.773 178.652 176.870 0.014 0.000 1.981 298 L CA -0.889 53.954 54.840 0.004 0.000 2.671 298 L CB -0.726 41.334 42.059 0.001 0.000 2.610 298 L HN 0.496 nan 8.230 nan 0.000 0.629 299 G N 0.059 108.871 108.800 0.020 0.000 2.597 299 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.194 299 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.194 299 G C -0.271 174.643 174.900 0.023 0.000 1.625 299 G CA -0.221 44.892 45.100 0.021 0.000 1.050 299 G HN 0.609 nan 8.290 nan 0.000 0.531 300 K N 0.293 120.706 120.400 0.021 0.000 2.178 300 K HA 0.224 4.543 4.320 -0.002 0.000 0.256 300 K C 1.089 177.703 176.600 0.023 0.000 1.258 300 K CA 0.708 57.005 56.287 0.016 0.000 1.273 300 K CB -0.887 31.618 32.500 0.009 0.000 0.834 300 K HN 1.127 nan 8.250 nan 0.000 0.447 301 G N 2.920 111.733 108.800 0.021 0.000 2.360 301 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.302 301 G HA3 -0.407 3.551 3.960 -0.002 0.000 0.302 301 G C -0.122 174.807 174.900 0.048 0.000 0.985 301 G CA 1.343 46.459 45.100 0.026 0.000 0.767 301 G HN 0.855 nan 8.290 nan 0.000 0.513 302 K N -1.317 119.125 120.400 0.071 0.000 2.138 302 K HA 0.805 5.124 4.320 -0.002 0.000 0.263 302 K C -0.678 175.994 176.600 0.119 0.000 0.965 302 K CA -1.003 55.369 56.287 0.141 0.000 0.868 302 K CB 3.004 35.633 32.500 0.214 0.000 1.083 302 K HN 0.506 nan 8.250 nan 0.000 0.443 303 V N 3.513 123.512 119.914 0.142 0.000 3.049 303 V HA 0.567 4.686 4.120 -0.002 0.000 0.309 303 V C -2.046 174.016 176.094 -0.052 0.000 1.148 303 V CA -0.941 61.377 62.300 0.030 0.000 0.990 303 V CB 1.980 33.822 31.823 0.032 0.000 1.039 303 V HN 0.786 nan 8.190 nan 0.000 0.430 304 L N 4.791 125.917 121.223 -0.162 0.000 2.354 304 L HA 0.738 5.076 4.340 -0.002 0.000 0.269 304 L C -0.232 176.592 176.870 -0.077 0.000 1.005 304 L CA -0.170 54.533 54.840 -0.229 0.000 0.819 304 L CB 1.921 43.758 42.059 -0.370 0.000 1.311 304 L HN 0.753 nan 8.230 nan 0.000 0.423 305 K N 0.699 121.085 120.400 -0.024 0.000 2.433 305 K HA 0.592 4.911 4.320 -0.002 0.000 0.252 305 K C -1.020 175.596 176.600 0.026 0.000 1.015 305 K CA -0.958 55.333 56.287 0.007 0.000 0.860 305 K CB 2.039 34.556 32.500 0.028 0.000 1.359 305 K HN 0.522 nan 8.250 nan 0.000 0.452 306 R N 2.611 123.127 120.500 0.027 0.000 2.396 306 R HA 0.191 4.530 4.340 -0.002 0.000 0.292 306 R C -0.909 175.427 176.300 0.060 0.000 1.240 306 R CA -0.321 55.802 56.100 0.039 0.000 1.270 306 R CB 0.453 30.760 30.300 0.011 0.000 1.108 306 R HN 0.428 nan 8.270 nan 0.000 0.573 307 K N 3.591 124.049 120.400 0.096 0.000 2.121 307 K HA -0.049 4.270 4.320 -0.002 0.000 0.235 307 K C 0.140 176.823 176.600 0.139 0.000 1.200 307 K CA 0.121 56.469 56.287 0.101 0.000 1.115 307 K CB 0.284 32.842 32.500 0.097 0.000 1.474 307 K HN 0.654 nan 8.250 nan 0.000 0.295 308 E N 1.413 121.668 120.200 0.091 0.000 3.045 308 E HA -0.335 4.014 4.350 -0.002 0.000 0.350 308 E C 0.109 176.749 176.600 0.066 0.000 1.445 308 E CA 2.322 58.770 56.400 0.082 0.000 1.442 308 E CB -0.526 29.238 29.700 0.107 0.000 1.762 308 E HN 0.697 nan 8.360 nan 0.000 0.524 309 R N 0.655 121.199 120.500 0.074 0.000 2.823 309 R HA 0.347 4.685 4.340 -0.002 0.000 0.250 309 R C -0.547 175.510 176.300 -0.405 0.000 1.332 309 R CA 0.385 56.407 56.100 -0.130 0.000 1.259 309 R CB -0.339 29.856 30.300 -0.176 0.000 1.225 309 R HN 0.200 nan 8.270 nan 0.000 0.545 310 W N 0.121 121.398 121.300 -0.039 0.000 3.256 310 W HA 0.389 5.048 4.660 -0.003 0.000 0.324 310 W C -1.492 175.000 176.519 -0.044 0.000 1.196 310 W CA -1.085 56.232 57.345 -0.048 0.000 1.206 310 W CB 1.669 31.112 29.460 -0.028 0.000 1.385 310 W HN -0.115 nan 8.180 nan 0.000 0.522 311 L N 4.304 125.611 121.223 0.139 0.000 2.342 311 L HA 0.742 5.081 4.340 -0.002 0.000 0.276 311 L C -0.594 176.369 176.870 0.155 0.000 0.997 311 L CA -0.280 54.603 54.840 0.071 0.000 0.838 311 L CB 0.060 42.090 42.059 -0.048 0.000 1.224 311 L HN 0.634 nan 8.230 nan 0.000 0.416 312 c N 2.013 120.735 118.600 0.203 0.000 3.256 312 c HA 0.617 5.185 4.570 -0.002 0.000 0.361 312 c C 0.474 174.672 174.090 0.180 0.000 1.665 312 c CA -1.147 55.383 56.329 0.336 0.000 1.445 312 c CB 1.120 43.811 42.510 0.300 0.000 2.144 312 c HN 0.604 nan 8.230 nan 0.000 0.448 313 F N 0.532 120.570 119.950 0.147 0.000 2.190 313 F HA 0.625 5.150 4.527 -0.003 0.000 0.286 313 F C 1.081 176.908 175.800 0.045 0.000 1.025 313 F CA 0.053 58.090 58.000 0.061 0.000 1.135 313 F CB 0.128 39.124 39.000 -0.006 0.000 1.748 313 F HN 0.613 nan 8.300 nan 0.000 0.542 314 S N 0.000 115.862 115.700 0.270 0.000 2.498 314 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 314 S CA 0.000 58.284 58.200 0.139 0.000 1.107 314 S CB 0.000 63.256 63.200 0.093 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517