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 1q0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 K N 2.328 122.761 120.400 0.056 0.000 2.259 2 K HA 0.592 4.911 4.320 -0.000 0.000 0.249 2 K C -1.402 175.319 176.600 0.201 0.000 0.942 2 K CA -0.781 55.599 56.287 0.155 0.000 0.816 2 K CB 2.276 34.926 32.500 0.249 0.000 1.155 2 K HN 0.535 nan 8.250 nan 0.000 0.428 3 Q N 2.994 122.885 119.800 0.151 0.000 2.333 3 Q HA 0.443 4.783 4.340 -0.000 0.000 0.267 3 Q C -0.886 175.175 176.000 0.103 0.000 1.012 3 Q CA -0.755 55.123 55.803 0.125 0.000 0.824 3 Q CB 1.992 30.782 28.738 0.088 0.000 1.290 3 Q HN 0.329 nan 8.270 nan 0.000 0.449 4 L N 1.413 122.685 121.223 0.082 0.000 2.325 4 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 4 L C 0.007 176.893 176.870 0.026 0.000 1.023 4 L CA -0.763 54.100 54.840 0.039 0.000 0.811 4 L CB 1.768 43.824 42.059 -0.005 0.000 1.249 4 L HN 0.509 nan 8.230 nan 0.000 0.431 5 T N 3.764 118.331 114.554 0.022 0.000 2.767 5 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 5 T C 0.073 174.767 174.700 -0.010 0.000 0.963 5 T CA -0.169 61.941 62.100 0.016 0.000 1.019 5 T CB 0.771 69.653 68.868 0.024 0.000 0.923 5 T HN 0.282 nan 8.240 nan 0.000 0.468 6 I N 4.589 125.144 120.570 -0.024 0.000 2.312 6 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 6 I C -0.164 175.938 176.117 -0.024 0.000 1.008 6 I CA -0.647 60.629 61.300 -0.040 0.000 1.226 6 I CB 0.974 38.931 38.000 -0.073 0.000 1.371 6 I HN 0.345 nan 8.210 nan 0.000 0.468 7 L N 6.193 127.404 121.223 -0.020 0.000 2.290 7 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 7 L C 1.041 177.901 176.870 -0.017 0.000 1.078 7 L CA -0.355 54.477 54.840 -0.014 0.000 0.815 7 L CB 0.963 43.016 42.059 -0.010 0.000 1.162 7 L HN 0.942 nan 8.230 nan 0.000 0.435 8 G N 1.936 110.729 108.800 -0.012 0.000 2.324 8 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.292 8 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.292 8 G C 0.892 175.783 174.900 -0.015 0.000 1.079 8 G CA 0.462 45.556 45.100 -0.011 0.000 1.026 8 G HN 0.850 nan 8.290 nan 0.000 0.506 9 S N -1.149 114.542 115.700 -0.015 0.000 2.423 9 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 9 S C 2.289 176.883 174.600 -0.010 0.000 1.014 9 S CA 2.038 60.222 58.200 -0.025 0.000 0.965 9 S CB -0.340 62.842 63.200 -0.031 0.000 0.785 9 S HN 1.571 nan 8.310 nan 0.000 0.495 10 T N -1.585 112.971 114.554 0.004 0.000 3.129 10 T HA 0.403 4.753 4.350 -0.000 0.000 0.251 10 T C 1.058 175.767 174.700 0.014 0.000 1.117 10 T CA 0.175 62.284 62.100 0.015 0.000 1.034 10 T CB -0.329 68.550 68.868 0.019 0.000 0.968 10 T HN 0.445 nan 8.240 nan 0.000 0.526 11 G N 0.752 109.556 108.800 0.007 0.000 2.553 11 G HA2 0.348 4.308 3.960 -0.000 0.000 0.278 11 G HA3 0.348 4.308 3.960 -0.000 0.000 0.278 11 G C 1.068 175.974 174.900 0.010 0.000 1.349 11 G CA 0.025 45.130 45.100 0.007 0.000 1.037 11 G HN 0.219 nan 8.290 nan 0.000 0.508 12 S N -1.403 114.303 115.700 0.011 0.000 2.387 12 S HA -0.043 4.426 4.470 -0.000 0.000 0.226 12 S C 2.287 176.894 174.600 0.012 0.000 1.026 12 S CA 1.001 59.212 58.200 0.019 0.000 0.972 12 S CB -0.342 62.871 63.200 0.023 0.000 0.814 12 S HN 0.424 nan 8.310 nan 0.000 0.477 13 I N 1.073 121.639 120.570 -0.006 0.000 2.406 13 I HA 0.039 4.209 4.170 -0.000 0.000 0.249 13 I C 2.694 178.798 176.117 -0.021 0.000 1.122 13 I CA 0.882 62.172 61.300 -0.016 0.000 1.431 13 I CB -0.726 37.253 38.000 -0.036 0.000 1.087 13 I HN 0.473 nan 8.210 nan 0.000 0.424 14 G N -0.020 108.766 108.800 -0.023 0.000 2.422 14 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 14 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 14 G C 1.686 176.567 174.900 -0.031 0.000 1.146 14 G CA 0.838 45.917 45.100 -0.035 0.000 0.769 14 G HN 0.382 nan 8.290 nan 0.000 0.547 15 C N 0.405 119.704 119.300 -0.002 0.000 2.457 15 C HA 0.065 4.524 4.460 -0.000 0.000 0.278 15 C C 3.366 178.375 174.990 0.032 0.000 1.309 15 C CA 1.145 60.176 59.018 0.023 0.000 1.735 15 C CB -0.697 27.067 27.740 0.040 0.000 1.992 15 C HN 0.408 nan 8.230 nan 0.000 0.493 16 S N 0.468 116.184 115.700 0.027 0.000 2.382 16 S HA -0.156 4.313 4.470 -0.000 0.000 0.228 16 S C 1.881 176.490 174.600 0.015 0.000 1.027 16 S CA 1.919 60.141 58.200 0.037 0.000 0.991 16 S CB -0.448 62.775 63.200 0.037 0.000 0.823 16 S HN 0.716 nan 8.310 nan 0.000 0.469 17 T N 2.647 117.185 114.554 -0.027 0.000 2.777 17 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 17 T C 1.728 176.370 174.700 -0.096 0.000 1.040 17 T CA 0.842 62.897 62.100 -0.074 0.000 1.141 17 T CB -0.346 68.462 68.868 -0.100 0.000 0.868 17 T HN 0.251 nan 8.240 nan 0.000 0.444 18 L N 0.829 121.985 121.223 -0.113 0.000 2.201 18 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 18 L C 2.446 179.343 176.870 0.045 0.000 1.105 18 L CA 1.054 55.768 54.840 -0.210 0.000 0.775 18 L CB -0.405 41.480 42.059 -0.290 0.000 0.913 18 L HN 0.201 nan 8.230 nan 0.000 0.440 19 D N -0.443 120.028 120.400 0.117 0.000 2.178 19 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 19 D C 2.131 178.606 176.300 0.291 0.000 0.974 19 D CA 0.760 54.894 54.000 0.223 0.000 0.841 19 D CB 0.254 41.183 40.800 0.214 0.000 0.953 19 D HN 0.016 nan 8.370 nan 0.000 0.478 20 V N -0.210 119.801 119.914 0.163 0.000 2.343 20 V HA -0.189 3.930 4.120 -0.000 0.000 0.247 20 V C 2.588 178.801 176.094 0.198 0.000 1.051 20 V CA 1.088 63.476 62.300 0.146 0.000 1.036 20 V CB -0.375 31.439 31.823 -0.015 0.000 0.654 20 V HN 0.119 nan 8.190 nan 0.000 0.451 21 V N -0.091 119.897 119.914 0.124 0.000 2.343 21 V HA -0.253 3.866 4.120 -0.000 0.000 0.247 21 V C 2.570 178.868 176.094 0.340 0.000 1.051 21 V CA 2.271 64.711 62.300 0.234 0.000 1.036 21 V CB -0.769 31.093 31.823 0.065 0.000 0.654 21 V HN 0.468 nan 8.190 nan 0.000 0.451 22 R N -0.994 119.712 120.500 0.343 0.000 2.120 22 R HA -0.154 4.185 4.340 -0.000 0.000 0.234 22 R C 2.180 178.518 176.300 0.063 0.000 1.123 22 R CA 1.365 57.611 56.100 0.243 0.000 0.975 22 R CB -0.163 30.247 30.300 0.183 0.000 0.866 22 R HN 0.603 nan 8.270 nan 0.000 0.446 23 H N -0.988 118.191 119.070 0.183 0.000 2.553 23 H HA 0.161 4.716 4.556 -0.001 0.000 0.265 23 H C -0.052 175.386 175.328 0.183 0.000 0.964 23 H CA 0.470 56.609 56.048 0.153 0.000 1.156 23 H CB 0.530 30.375 29.762 0.138 0.000 1.411 23 H HN 0.191 nan 8.280 nan 0.000 0.558 24 N N 0.626 119.531 118.700 0.340 0.000 2.703 24 N HA 0.104 4.843 4.740 -0.000 0.000 0.283 24 N C -2.283 173.361 175.510 0.223 0.000 1.851 24 N CA -1.006 52.241 53.050 0.328 0.000 0.826 24 N CB 1.584 40.421 38.487 0.584 0.000 1.239 24 N HN 0.102 nan 8.380 nan 0.000 0.495 25 P HA -0.125 nan 4.420 nan 0.000 0.217 25 P C 1.118 178.408 177.300 -0.017 0.000 1.148 25 P CA 1.284 64.432 63.100 0.080 0.000 0.828 25 P CB 0.543 32.265 31.700 0.036 0.000 0.783 26 E N -2.293 117.812 120.200 -0.159 0.000 2.371 26 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 26 E C 1.434 177.807 176.600 -0.378 0.000 1.012 26 E CA 0.389 56.626 56.400 -0.272 0.000 0.860 26 E CB 0.007 29.497 29.700 -0.349 0.000 0.811 26 E HN 0.408 nan 8.360 nan 0.000 0.502 27 H N -1.637 117.277 119.070 -0.260 0.000 2.582 27 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 27 H C -0.264 174.530 175.328 -0.890 0.000 0.962 27 H CA 0.518 56.159 56.048 -0.677 0.000 1.230 27 H CB 0.535 29.659 29.762 -1.063 0.000 1.445 27 H HN -0.027 nan 8.280 nan 0.000 0.528 28 F N 0.125 120.167 119.950 0.153 0.000 2.578 28 F HA 0.531 5.058 4.527 -0.001 0.000 0.311 28 F C 0.075 175.927 175.800 0.087 0.000 1.094 28 F CA -0.921 57.145 58.000 0.111 0.000 0.923 28 F CB 2.179 41.245 39.000 0.109 0.000 1.230 28 F HN -0.334 nan 8.300 nan 0.000 0.450 29 R N 1.206 121.859 120.500 0.255 0.000 2.574 29 R HA 0.738 5.077 4.340 -0.000 0.000 0.288 29 R C -1.840 174.533 176.300 0.121 0.000 1.004 29 R CA -0.808 55.391 56.100 0.165 0.000 0.895 29 R CB 2.408 32.775 30.300 0.112 0.000 1.191 29 R HN 0.509 nan 8.270 nan 0.000 0.444 30 V N 4.885 124.849 119.914 0.084 0.000 2.385 30 V HA 0.104 4.224 4.120 -0.000 0.000 0.269 30 V C 1.033 177.154 176.094 0.045 0.000 1.043 30 V CA -0.230 62.083 62.300 0.022 0.000 0.906 30 V CB 1.349 33.124 31.823 -0.081 0.000 0.995 30 V HN 0.690 nan 8.190 nan 0.000 0.467 31 V N 3.754 123.697 119.914 0.048 0.000 2.599 31 V HA 0.281 4.401 4.120 -0.000 0.000 0.245 31 V C 0.951 177.090 176.094 0.076 0.000 1.046 31 V CA 1.533 63.865 62.300 0.055 0.000 1.065 31 V CB 0.176 32.044 31.823 0.074 0.000 0.703 31 V HN 0.921 nan 8.190 nan 0.000 0.464 32 A N -0.239 122.630 122.820 0.082 0.000 2.520 32 A HA 0.765 5.084 4.320 -0.000 0.000 0.298 32 A C -1.314 176.302 177.584 0.054 0.000 1.051 32 A CA -0.421 51.683 52.037 0.111 0.000 0.690 32 A CB 1.438 20.535 19.000 0.161 0.000 1.281 32 A HN 0.188 nan 8.150 nan 0.000 0.402 33 L N 1.657 122.914 121.223 0.056 0.000 2.346 33 L HA 0.781 5.121 4.340 -0.000 0.000 0.274 33 L C -0.959 175.930 176.870 0.032 0.000 1.007 33 L CA -1.075 53.780 54.840 0.025 0.000 0.818 33 L CB 2.034 44.106 42.059 0.023 0.000 1.284 33 L HN 0.448 nan 8.230 nan 0.000 0.424 34 V N 1.724 121.646 119.914 0.014 0.000 2.623 34 V HA 0.882 5.002 4.120 -0.000 0.000 0.304 34 V C -0.202 175.896 176.094 0.006 0.000 1.054 34 V CA -0.296 62.011 62.300 0.012 0.000 0.882 34 V CB 1.545 33.371 31.823 0.005 0.000 1.002 34 V HN 0.982 nan 8.190 nan 0.000 0.424 35 A N 3.191 126.017 122.820 0.010 0.000 2.733 35 A HA 0.997 5.317 4.320 -0.000 0.000 0.299 35 A C 0.625 178.214 177.584 0.008 0.000 1.252 35 A CA 0.200 52.242 52.037 0.008 0.000 0.677 35 A CB 1.002 20.010 19.000 0.012 0.000 1.361 35 A HN 0.974 nan 8.150 nan 0.000 0.528 36 G N -0.884 107.921 108.800 0.009 0.000 2.534 36 G HA2 0.336 4.296 3.960 -0.000 0.000 0.220 36 G HA3 0.336 4.296 3.960 -0.000 0.000 0.220 36 G C 0.677 175.583 174.900 0.010 0.000 1.699 36 G CA 0.582 45.687 45.100 0.008 0.000 0.769 36 G HN 0.550 nan 8.290 nan 0.000 0.632 37 K N -0.077 120.330 120.400 0.011 0.000 2.450 37 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 37 K C 0.085 176.693 176.600 0.013 0.000 1.148 37 K CA -0.364 55.930 56.287 0.011 0.000 1.014 37 K CB 0.708 33.214 32.500 0.010 0.000 0.966 37 K HN 0.092 nan 8.250 nan 0.000 0.566 38 N N 2.251 120.960 118.700 0.015 0.000 2.508 38 N HA 0.024 4.764 4.740 -0.000 0.000 0.253 38 N C 0.725 176.247 175.510 0.021 0.000 1.145 38 N CA 0.113 53.173 53.050 0.017 0.000 0.973 38 N CB 0.727 39.226 38.487 0.019 0.000 1.305 38 N HN -0.156 nan 8.380 nan 0.000 0.506 39 V N 2.460 122.386 119.914 0.019 0.000 2.407 39 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 39 V C 2.091 178.199 176.094 0.024 0.000 1.041 39 V CA 1.506 63.818 62.300 0.021 0.000 1.040 39 V CB -0.673 31.161 31.823 0.018 0.000 0.671 39 V HN 0.556 nan 8.190 nan 0.000 0.455 40 T N -0.169 114.398 114.554 0.022 0.000 2.788 40 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 40 T C 2.093 176.811 174.700 0.030 0.000 1.044 40 T CA 1.963 64.077 62.100 0.023 0.000 1.139 40 T CB -0.201 68.679 68.868 0.020 0.000 0.867 40 T HN 0.307 nan 8.240 nan 0.000 0.454 41 R N 0.347 120.866 120.500 0.032 0.000 2.073 41 R HA 0.094 4.434 4.340 -0.000 0.000 0.229 41 R C 2.288 178.617 176.300 0.049 0.000 1.120 41 R CA 1.114 57.238 56.100 0.040 0.000 0.967 41 R CB -0.375 29.946 30.300 0.036 0.000 0.862 41 R HN 0.222 nan 8.270 nan 0.000 0.436 42 M N -0.399 119.226 119.600 0.043 0.000 2.229 42 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 42 M C 1.812 178.145 176.300 0.056 0.000 1.063 42 M CA 1.328 56.657 55.300 0.048 0.000 1.114 42 M CB -0.170 32.453 32.600 0.039 0.000 1.387 42 M HN 0.093 nan 8.290 nan 0.000 0.420 43 V N -0.102 119.839 119.914 0.046 0.000 2.719 43 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 43 V C 2.193 178.315 176.094 0.046 0.000 1.065 43 V CA 1.878 64.203 62.300 0.043 0.000 1.086 43 V CB -0.449 31.392 31.823 0.030 0.000 0.700 43 V HN 0.633 nan 8.190 nan 0.000 0.467 44 E N -0.308 119.922 120.200 0.050 0.000 2.051 44 E HA -0.300 4.050 4.350 -0.000 0.000 0.192 44 E C 2.107 178.762 176.600 0.091 0.000 0.991 44 E CA 1.978 58.410 56.400 0.054 0.000 0.799 44 E CB -0.120 29.613 29.700 0.055 0.000 0.748 44 E HN 0.756 nan 8.360 nan 0.000 0.449 45 Q N -0.677 119.206 119.800 0.138 0.000 2.230 45 Q HA -0.072 4.267 4.340 -0.000 0.000 0.202 45 Q C 2.352 178.510 176.000 0.264 0.000 0.963 45 Q CA 1.120 57.080 55.803 0.261 0.000 0.866 45 Q CB 0.109 28.958 28.738 0.186 0.000 0.931 45 Q HN 0.367 nan 8.270 nan 0.000 0.452 46 C N 0.080 119.465 119.300 0.143 0.000 2.505 46 C HA 0.023 4.483 4.460 -0.000 0.000 0.279 46 C C 2.410 177.450 174.990 0.083 0.000 1.316 46 C CA 0.237 59.323 59.018 0.113 0.000 1.720 46 C CB -0.651 27.133 27.740 0.074 0.000 2.050 46 C HN 0.478 nan 8.230 nan 0.000 0.493 47 L N 0.608 121.861 121.223 0.051 0.000 2.141 47 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 47 L C 2.654 179.507 176.870 -0.029 0.000 1.094 47 L CA 1.476 56.323 54.840 0.011 0.000 0.763 47 L CB -0.639 41.421 42.059 0.002 0.000 0.908 47 L HN 0.480 nan 8.230 nan 0.000 0.437 48 E N 0.192 120.361 120.200 -0.051 0.000 2.033 48 E HA -0.139 4.210 4.350 -0.000 0.000 0.189 48 E C 1.785 178.181 176.600 -0.341 0.000 0.979 48 E CA 1.167 57.413 56.400 -0.257 0.000 0.802 48 E CB 0.079 29.523 29.700 -0.427 0.000 0.763 48 E HN 0.426 nan 8.360 nan 0.000 0.449 49 F N 0.477 120.431 119.950 0.007 0.000 2.727 49 F HA 0.228 4.754 4.527 -0.000 0.000 0.302 49 F C 0.669 176.473 175.800 0.006 0.000 1.097 49 F CA -0.095 57.912 58.000 0.012 0.000 1.330 49 F CB 0.552 39.565 39.000 0.021 0.000 1.084 49 F HN -0.252 nan 8.300 nan 0.000 0.578 50 S N 1.717 117.495 115.700 0.130 0.000 3.292 50 S HA -0.141 4.329 4.470 -0.000 0.000 0.360 50 S C -2.283 172.359 174.600 0.070 0.000 0.930 50 S CA -0.270 57.973 58.200 0.071 0.000 1.317 50 S CB -1.463 61.754 63.200 0.029 0.000 0.920 50 S HN 0.144 nan 8.310 nan 0.000 0.540 51 P HA 0.177 nan 4.420 nan 0.000 0.274 51 P C 0.916 178.193 177.300 -0.038 0.000 1.237 51 P CA -0.596 62.528 63.100 0.040 0.000 0.793 51 P CB 0.735 32.471 31.700 0.061 0.000 0.977 52 R N 0.992 121.423 120.500 -0.116 0.000 2.073 52 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 52 R C 0.189 176.199 176.300 -0.483 0.000 1.134 52 R CA 1.625 57.510 56.100 -0.359 0.000 0.952 52 R CB -0.124 29.878 30.300 -0.497 0.000 0.850 52 R HN 0.541 nan 8.270 nan 0.000 0.433 53 Y N -2.052 118.263 120.300 0.025 0.000 2.576 53 Y HA 0.634 5.184 4.550 -0.000 0.000 0.346 53 Y C -0.616 175.296 175.900 0.020 0.000 1.018 53 Y CA -1.298 56.814 58.100 0.020 0.000 1.050 53 Y CB 2.273 40.742 38.460 0.014 0.000 1.280 53 Y HN -0.012 nan 8.280 nan 0.000 0.474 54 A N 1.275 124.218 122.820 0.205 0.000 2.408 54 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 54 A C -1.946 175.688 177.584 0.084 0.000 1.040 54 A CA -0.603 51.502 52.037 0.114 0.000 0.707 54 A CB 0.977 20.027 19.000 0.084 0.000 1.235 54 A HN 0.445 nan 8.150 nan 0.000 0.418 55 V N 3.838 123.784 119.914 0.054 0.000 2.495 55 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 55 V C -0.385 175.723 176.094 0.022 0.000 1.031 55 V CA -0.557 61.759 62.300 0.028 0.000 0.871 55 V CB 1.676 33.504 31.823 0.008 0.000 0.988 55 V HN 0.891 nan 8.190 nan 0.000 0.432 56 M N 2.516 122.127 119.600 0.018 0.000 2.364 56 M HA 0.355 4.835 4.480 -0.000 0.000 0.334 56 M C 0.824 177.128 176.300 0.008 0.000 1.107 56 M CA -0.557 54.751 55.300 0.014 0.000 0.988 56 M CB 1.065 33.675 32.600 0.016 0.000 1.673 56 M HN 0.774 nan 8.290 nan 0.000 0.441 57 D N 1.779 122.183 120.400 0.005 0.000 2.117 57 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 57 D C 0.217 176.519 176.300 0.002 0.000 0.987 57 D CA 1.296 55.297 54.000 0.002 0.000 0.829 57 D CB 0.409 41.210 40.800 0.001 0.000 0.961 57 D HN 0.683 nan 8.370 nan 0.000 0.460 58 D N 0.072 120.474 120.400 0.004 0.000 2.225 58 D HA -0.027 4.613 4.640 -0.000 0.000 0.248 58 D C 0.667 176.971 176.300 0.006 0.000 1.096 58 D CA -0.192 53.811 54.000 0.004 0.000 0.863 58 D CB 1.506 42.309 40.800 0.005 0.000 1.156 58 D HN 0.201 nan 8.370 nan 0.000 0.450 59 E N 2.686 122.888 120.200 0.004 0.000 2.077 59 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 59 E C 1.795 178.399 176.600 0.007 0.000 0.989 59 E CA 1.012 57.415 56.400 0.005 0.000 0.800 59 E CB 0.007 29.709 29.700 0.003 0.000 0.746 59 E HN 0.666 nan 8.360 nan 0.000 0.452 60 A N 0.334 123.158 122.820 0.007 0.000 2.019 60 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 60 A C 2.292 179.882 177.584 0.010 0.000 1.164 60 A CA 1.605 53.647 52.037 0.008 0.000 0.644 60 A CB -0.289 18.715 19.000 0.007 0.000 0.805 60 A HN 0.208 nan 8.150 nan 0.000 0.449 61 S N -0.363 115.343 115.700 0.010 0.000 2.406 61 S HA 0.090 4.560 4.470 -0.000 0.000 0.228 61 S C 2.257 176.866 174.600 0.015 0.000 1.020 61 S CA 0.847 59.055 58.200 0.013 0.000 0.965 61 S CB -0.296 62.911 63.200 0.013 0.000 0.798 61 S HN 0.773 nan 8.310 nan 0.000 0.488 62 A N 1.736 124.565 122.820 0.015 0.000 1.933 62 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 62 A C 2.043 179.638 177.584 0.019 0.000 1.175 62 A CA 1.347 53.395 52.037 0.019 0.000 0.628 62 A CB -0.344 18.666 19.000 0.017 0.000 0.814 62 A HN 0.388 nan 8.150 nan 0.000 0.444 63 K N -0.488 119.921 120.400 0.015 0.000 2.025 63 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 63 K C 1.846 178.455 176.600 0.015 0.000 1.049 63 K CA 1.327 57.623 56.287 0.014 0.000 0.933 63 K CB -0.332 32.175 32.500 0.011 0.000 0.714 63 K HN 0.480 nan 8.250 nan 0.000 0.438 64 L N 0.726 121.957 121.223 0.014 0.000 2.083 64 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 64 L C 2.403 179.283 176.870 0.017 0.000 1.083 64 L CA 0.529 55.378 54.840 0.014 0.000 0.752 64 L CB -0.406 41.661 42.059 0.013 0.000 0.899 64 L HN 0.194 nan 8.230 nan 0.000 0.433 65 L N 0.364 121.599 121.223 0.020 0.000 2.027 65 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 65 L C 2.532 179.416 176.870 0.024 0.000 1.074 65 L CA 1.812 56.666 54.840 0.024 0.000 0.745 65 L CB -0.506 41.570 42.059 0.028 0.000 0.898 65 L HN 0.045 nan 8.230 nan 0.000 0.433 66 K N -0.868 119.547 120.400 0.024 0.000 2.147 66 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 66 K C 1.907 178.519 176.600 0.019 0.000 1.049 66 K CA 2.016 58.318 56.287 0.024 0.000 0.936 66 K CB -0.716 31.799 32.500 0.025 0.000 0.722 66 K HN 0.408 nan 8.250 nan 0.000 0.446 67 T N 0.748 115.312 114.554 0.017 0.000 2.708 67 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 67 T C 1.843 176.551 174.700 0.013 0.000 1.037 67 T CA 1.829 63.938 62.100 0.013 0.000 1.146 67 T CB -0.152 68.723 68.868 0.012 0.000 0.865 67 T HN 0.204 nan 8.240 nan 0.000 0.435 68 M N 0.322 119.930 119.600 0.014 0.000 2.132 68 M HA 0.039 4.519 4.480 -0.000 0.000 0.263 68 M C 2.219 178.527 176.300 0.013 0.000 1.065 68 M CA 1.428 56.735 55.300 0.013 0.000 1.122 68 M CB -0.478 32.130 32.600 0.014 0.000 1.365 68 M HN 0.172 nan 8.290 nan 0.000 0.411 69 L N 0.098 121.331 121.223 0.017 0.000 2.046 69 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 69 L C 2.739 179.617 176.870 0.013 0.000 1.077 69 L CA 1.630 56.480 54.840 0.017 0.000 0.747 69 L CB -0.888 41.185 42.059 0.023 0.000 0.896 69 L HN 0.465 nan 8.230 nan 0.000 0.432 70 Q N -0.286 119.522 119.800 0.014 0.000 2.297 70 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 70 Q C 2.041 178.046 176.000 0.008 0.000 0.962 70 Q CA 1.169 56.979 55.803 0.011 0.000 0.879 70 Q CB -0.151 28.595 28.738 0.013 0.000 0.947 70 Q HN 0.357 nan 8.270 nan 0.000 0.462 71 Q N 1.076 120.881 119.800 0.008 0.000 2.083 71 Q HA -0.192 4.148 4.340 -0.000 0.000 0.198 71 Q C 1.935 177.937 176.000 0.004 0.000 0.969 71 Q CA 1.956 57.762 55.803 0.006 0.000 0.838 71 Q CB -0.009 28.732 28.738 0.006 0.000 0.900 71 Q HN 0.470 nan 8.270 nan 0.000 0.436 72 Q N -0.830 118.973 119.800 0.004 0.000 2.245 72 Q HA 0.102 4.442 4.340 -0.000 0.000 0.201 72 Q C 0.531 176.531 176.000 -0.000 0.000 0.955 72 Q CA 1.328 57.132 55.803 0.001 0.000 0.870 72 Q CB 0.101 28.840 28.738 0.001 0.000 0.945 72 Q HN 0.494 nan 8.270 nan 0.000 0.461 73 G N -0.225 108.576 108.800 0.001 0.000 2.141 73 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.195 73 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.195 73 G C -0.087 174.813 174.900 -0.001 0.000 1.012 73 G CA 0.302 45.402 45.100 -0.000 0.000 0.696 73 G HN 0.408 nan 8.290 nan 0.000 0.508 74 S N -0.568 115.133 115.700 0.002 0.000 2.576 74 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 74 S C 1.829 176.428 174.600 -0.002 0.000 1.339 74 S CA 0.541 58.741 58.200 0.001 0.000 1.039 74 S CB 0.518 63.723 63.200 0.008 0.000 0.902 74 S HN 0.834 nan 8.310 nan 0.000 0.516 75 R N 2.073 122.567 120.500 -0.010 0.000 2.299 75 R HA 0.136 4.476 4.340 -0.000 0.000 0.197 75 R C 0.330 176.611 176.300 -0.033 0.000 0.971 75 R CA 0.253 56.340 56.100 -0.022 0.000 1.030 75 R CB -0.747 29.535 30.300 -0.031 0.000 0.932 75 R HN 0.425 nan 8.270 nan 0.000 0.477 76 T N 2.688 117.232 114.554 -0.017 0.000 2.817 76 T HA 0.038 4.387 4.350 -0.000 0.000 0.295 76 T C -0.403 174.309 174.700 0.020 0.000 0.958 76 T CA 0.014 62.108 62.100 -0.011 0.000 1.157 76 T CB 0.616 69.496 68.868 0.020 0.000 0.898 76 T HN 0.249 nan 8.240 nan 0.000 0.536 77 E N 2.551 122.774 120.200 0.038 0.000 2.283 77 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 77 E C -0.477 176.215 176.600 0.153 0.000 1.027 77 E CA -0.562 55.904 56.400 0.110 0.000 0.843 77 E CB 1.599 31.409 29.700 0.183 0.000 1.062 77 E HN 0.260 nan 8.360 nan 0.000 0.401 78 V N 4.753 124.729 119.914 0.103 0.000 2.427 78 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 78 V C 0.326 176.460 176.094 0.066 0.000 1.034 78 V CA -0.407 61.943 62.300 0.083 0.000 0.893 78 V CB 0.862 32.718 31.823 0.054 0.000 0.982 78 V HN 0.502 nan 8.190 nan 0.000 0.452 79 L N 3.379 124.632 121.223 0.049 0.000 2.211 79 L HA 0.890 5.230 4.340 -0.000 0.000 0.259 79 L C -0.049 176.825 176.870 0.007 0.000 1.031 79 L CA -0.545 54.302 54.840 0.012 0.000 0.877 79 L CB 2.464 44.506 42.059 -0.029 0.000 1.457 79 L HN 0.781 nan 8.230 nan 0.000 0.466 80 S N -1.110 114.586 115.700 -0.006 0.000 2.570 80 S HA 0.892 5.361 4.470 -0.000 0.000 0.270 80 S C -0.500 174.093 174.600 -0.012 0.000 1.149 80 S CA -0.199 57.999 58.200 -0.004 0.000 0.837 80 S CB 1.824 65.025 63.200 0.002 0.000 1.124 80 S HN 1.431 nan 8.310 nan 0.000 0.465 81 G N 0.873 109.667 108.800 -0.009 0.000 2.707 81 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 81 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 81 G C 0.154 175.045 174.900 -0.015 0.000 1.315 81 G CA 0.226 45.319 45.100 -0.011 0.000 0.832 81 G HN 1.005 nan 8.290 nan 0.000 0.573 82 Q N -0.679 119.112 119.800 -0.015 0.000 2.079 82 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 82 Q C 2.524 178.510 176.000 -0.022 0.000 0.974 82 Q CA 2.285 58.078 55.803 -0.016 0.000 0.840 82 Q CB -0.132 28.598 28.738 -0.013 0.000 0.898 82 Q HN 0.602 nan 8.270 nan 0.000 0.430 83 Q N 0.144 119.929 119.800 -0.025 0.000 2.170 83 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 83 Q C 1.690 177.664 176.000 -0.044 0.000 0.976 83 Q CA 1.734 57.518 55.803 -0.032 0.000 0.858 83 Q CB -0.432 28.288 28.738 -0.031 0.000 0.907 83 Q HN 0.463 nan 8.270 nan 0.000 0.433 84 A N 0.322 123.114 122.820 -0.046 0.000 1.902 84 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 84 A C 2.313 179.860 177.584 -0.062 0.000 1.181 84 A CA 1.915 53.912 52.037 -0.066 0.000 0.623 84 A CB -1.231 17.734 19.000 -0.059 0.000 0.818 84 A HN 0.520 nan 8.150 nan 0.000 0.443 85 A N -0.832 121.965 122.820 -0.039 0.000 1.908 85 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 85 A C 2.310 179.876 177.584 -0.031 0.000 1.181 85 A CA 1.831 53.851 52.037 -0.028 0.000 0.627 85 A CB -1.358 17.631 19.000 -0.017 0.000 0.818 85 A HN 0.633 nan 8.150 nan 0.000 0.445 86 C N -0.419 118.861 119.300 -0.034 0.000 2.425 86 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 86 C C 2.274 177.239 174.990 -0.041 0.000 1.280 86 C CA 0.944 59.941 59.018 -0.034 0.000 1.744 86 C CB -1.132 26.588 27.740 -0.033 0.000 1.989 86 C HN 0.589 nan 8.230 nan 0.000 0.491 87 D N 0.498 120.864 120.400 -0.056 0.000 2.183 87 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 87 D C 2.158 178.414 176.300 -0.073 0.000 0.969 87 D CA 1.003 54.960 54.000 -0.071 0.000 0.842 87 D CB -0.302 40.438 40.800 -0.100 0.000 0.957 87 D HN 0.337 nan 8.370 nan 0.000 0.484 88 M N 0.481 120.038 119.600 -0.072 0.000 2.229 88 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 88 M C 2.082 178.380 176.300 -0.004 0.000 1.063 88 M CA 0.519 55.794 55.300 -0.041 0.000 1.114 88 M CB -0.937 31.649 32.600 -0.023 0.000 1.387 88 M HN -0.076 nan 8.290 nan 0.000 0.420 89 A N -0.606 122.206 122.820 -0.012 0.000 2.206 89 A HA 0.327 4.647 4.320 -0.000 0.000 0.211 89 A C 1.839 179.420 177.584 -0.005 0.000 1.158 89 A CA 1.225 53.259 52.037 -0.005 0.000 0.761 89 A CB -0.435 18.557 19.000 -0.012 0.000 0.801 89 A HN 0.422 nan 8.150 nan 0.000 0.473 90 A N -0.658 122.157 122.820 -0.010 0.000 2.564 90 A HA 0.561 4.880 4.320 -0.000 0.000 0.279 90 A C 0.374 177.960 177.584 0.003 0.000 1.232 90 A CA -0.426 51.606 52.037 -0.008 0.000 0.950 90 A CB -0.159 18.829 19.000 -0.020 0.000 1.138 90 A HN 0.336 nan 8.150 nan 0.000 0.526 91 L N 0.121 121.354 121.223 0.017 0.000 2.461 91 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 91 L C 1.832 178.726 176.870 0.040 0.000 1.197 91 L CA -0.256 54.607 54.840 0.038 0.000 0.836 91 L CB 0.665 42.770 42.059 0.077 0.000 1.105 91 L HN 0.491 nan 8.230 nan 0.000 0.477 92 E N 1.087 121.312 120.200 0.042 0.000 2.110 92 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 92 E C 1.236 177.861 176.600 0.042 0.000 0.988 92 E CA 1.551 57.972 56.400 0.036 0.000 0.804 92 E CB 0.122 29.842 29.700 0.033 0.000 0.745 92 E HN 0.595 nan 8.360 nan 0.000 0.458 93 D N -0.342 120.089 120.400 0.052 0.000 2.312 93 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 93 D C -0.082 176.252 176.300 0.057 0.000 0.964 93 D CA 0.242 54.274 54.000 0.052 0.000 0.877 93 D CB 0.189 41.022 40.800 0.055 0.000 0.924 93 D HN 0.048 nan 8.370 nan 0.000 0.515 94 V N 2.267 122.216 119.914 0.059 0.000 2.585 94 V HA -0.041 4.079 4.120 -0.000 0.000 0.296 94 V C 1.198 177.326 176.094 0.058 0.000 1.035 94 V CA 0.445 62.781 62.300 0.059 0.000 1.084 94 V CB 1.490 33.344 31.823 0.052 0.000 0.953 94 V HN 0.016 nan 8.190 nan 0.000 0.483 95 D N 2.414 122.856 120.400 0.070 0.000 2.394 95 D HA 0.103 4.742 4.640 -0.000 0.000 0.226 95 D C 0.465 176.811 176.300 0.076 0.000 0.990 95 D CA 0.653 54.699 54.000 0.077 0.000 0.902 95 D CB 0.725 41.584 40.800 0.098 0.000 1.038 95 D HN 0.628 nan 8.370 nan 0.000 0.499 96 Q N 0.536 120.379 119.800 0.071 0.000 2.372 96 Q HA 0.540 4.880 4.340 -0.000 0.000 0.273 96 Q C -1.213 174.803 176.000 0.025 0.000 1.078 96 Q CA -0.585 55.249 55.803 0.051 0.000 0.806 96 Q CB 3.653 32.426 28.738 0.058 0.000 1.332 96 Q HN -0.203 nan 8.270 nan 0.000 0.435 97 V N 2.891 122.811 119.914 0.010 0.000 2.349 97 V HA 0.234 4.353 4.120 -0.000 0.000 0.284 97 V C -0.484 175.600 176.094 -0.015 0.000 1.014 97 V CA -0.681 61.618 62.300 -0.001 0.000 0.826 97 V CB 1.318 33.142 31.823 0.001 0.000 1.009 97 V HN 0.778 nan 8.190 nan 0.000 0.431 98 M N 5.847 125.430 119.600 -0.029 0.000 2.429 98 M HA 0.415 4.895 4.480 -0.000 0.000 0.334 98 M C 0.504 176.786 176.300 -0.030 0.000 1.560 98 M CA -0.233 55.042 55.300 -0.041 0.000 1.291 98 M CB 0.087 32.651 32.600 -0.060 0.000 1.754 98 M HN 0.684 nan 8.290 nan 0.000 0.456 99 A N 5.120 127.926 122.820 -0.023 0.000 2.671 99 A HA 0.620 4.940 4.320 -0.000 0.000 0.306 99 A C 0.636 178.204 177.584 -0.027 0.000 1.473 99 A CA 0.155 52.185 52.037 -0.012 0.000 1.155 99 A CB -0.898 18.110 19.000 0.013 0.000 1.123 99 A HN 1.119 nan 8.150 nan 0.000 0.545 100 A N 3.395 126.199 122.820 -0.028 0.000 2.610 100 A HA 0.501 4.821 4.320 -0.000 0.000 0.290 100 A C 0.187 177.756 177.584 -0.025 0.000 1.001 100 A CA -0.255 51.762 52.037 -0.033 0.000 1.004 100 A CB -0.200 18.777 19.000 -0.038 0.000 1.220 100 A HN 0.650 nan 8.150 nan 0.000 0.507 101 I N -0.065 120.494 120.570 -0.019 0.000 2.720 101 I HA 0.189 4.358 4.170 -0.000 0.000 0.287 101 I C 0.361 176.467 176.117 -0.018 0.000 1.090 101 I CA -0.353 60.939 61.300 -0.014 0.000 1.384 101 I CB 1.660 39.655 38.000 -0.008 0.000 1.420 101 I HN 0.041 nan 8.210 nan 0.000 0.575 102 V N 5.684 125.590 119.914 -0.013 0.000 2.509 102 V HA 0.751 4.870 4.120 -0.000 0.000 0.284 102 V C 0.484 176.571 176.094 -0.011 0.000 1.047 102 V CA 0.742 63.034 62.300 -0.013 0.000 0.952 102 V CB 0.536 32.356 31.823 -0.006 0.000 0.988 102 V HN 1.071 nan 8.190 nan 0.000 0.469 103 G N 4.860 113.651 108.800 -0.015 0.000 2.741 103 G HA2 0.063 4.023 3.960 -0.000 0.000 0.222 103 G HA3 0.063 4.023 3.960 -0.000 0.000 0.222 103 G C 0.671 175.561 174.900 -0.017 0.000 1.364 103 G CA -0.140 44.953 45.100 -0.013 0.000 0.866 103 G HN 2.005 nan 8.290 nan 0.000 0.555 104 A N -0.609 122.203 122.820 -0.014 0.000 2.206 104 A HA 0.548 4.868 4.320 -0.000 0.000 0.211 104 A C 2.690 180.271 177.584 -0.005 0.000 1.158 104 A CA 2.051 54.080 52.037 -0.013 0.000 0.761 104 A CB -0.624 18.369 19.000 -0.012 0.000 0.801 104 A HN 2.369 nan 8.150 nan 0.000 0.473 105 A N -0.302 122.516 122.820 -0.004 0.000 2.019 105 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 105 A C 2.126 179.710 177.584 0.001 0.000 1.164 105 A CA 1.532 53.568 52.037 -0.001 0.000 0.644 105 A CB -0.876 18.123 19.000 -0.001 0.000 0.805 105 A HN 0.701 nan 8.150 nan 0.000 0.449 106 G N -0.829 107.971 108.800 0.001 0.000 2.848 106 G HA2 0.131 4.090 3.960 -0.000 0.000 0.208 106 G HA3 0.131 4.090 3.960 -0.000 0.000 0.208 106 G C 1.240 176.155 174.900 0.025 0.000 1.152 106 G CA 0.702 45.805 45.100 0.007 0.000 0.789 106 G HN 0.415 nan 8.290 nan 0.000 0.531 107 L N 0.144 121.384 121.223 0.030 0.000 1.970 107 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 107 L C 2.528 179.428 176.870 0.049 0.000 1.071 107 L CA 1.588 56.467 54.840 0.064 0.000 0.751 107 L CB -0.567 41.520 42.059 0.047 0.000 0.889 107 L HN 0.132 nan 8.230 nan 0.000 0.432 108 L N -0.192 121.041 121.223 0.017 0.000 2.017 108 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 108 L C -0.287 176.577 176.870 -0.010 0.000 1.073 108 L CA 2.120 56.958 54.840 -0.002 0.000 0.745 108 L CB -2.195 39.858 42.059 -0.009 0.000 0.894 108 L HN 0.227 nan 8.230 nan 0.000 0.432 109 P HA -0.094 nan 4.420 nan 0.000 0.218 109 P C 1.571 178.866 177.300 -0.008 0.000 1.149 109 P CA 1.363 64.457 63.100 -0.010 0.000 0.817 109 P CB -0.074 31.622 31.700 -0.006 0.000 0.785 110 T N -0.619 113.943 114.554 0.012 0.000 2.904 110 T HA -0.042 4.307 4.350 -0.000 0.000 0.267 110 T C 1.500 176.176 174.700 -0.039 0.000 1.059 110 T CA 0.780 62.895 62.100 0.025 0.000 1.137 110 T CB -0.571 68.365 68.868 0.113 0.000 0.879 110 T HN -0.047 nan 8.240 nan 0.000 0.467 111 L N 0.951 122.138 121.223 -0.060 0.000 2.313 111 L HA 0.295 4.635 4.340 -0.000 0.000 0.214 111 L C 2.543 179.347 176.870 -0.110 0.000 1.119 111 L CA 0.695 55.449 54.840 -0.144 0.000 0.809 111 L CB -1.090 40.900 42.059 -0.115 0.000 0.933 111 L HN 0.202 nan 8.230 nan 0.000 0.449 112 A N -0.817 121.963 122.820 -0.067 0.000 1.897 112 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 112 A C 2.483 180.035 177.584 -0.052 0.000 1.181 112 A CA 1.360 53.364 52.037 -0.055 0.000 0.620 112 A CB -0.693 18.283 19.000 -0.040 0.000 0.821 112 A HN 0.349 nan 8.150 nan 0.000 0.443 113 A N 0.042 122.834 122.820 -0.047 0.000 1.902 113 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 113 A C 2.089 179.640 177.584 -0.055 0.000 1.181 113 A CA 1.597 53.611 52.037 -0.038 0.000 0.623 113 A CB -0.607 18.379 19.000 -0.025 0.000 0.818 113 A HN 0.490 nan 8.150 nan 0.000 0.443 114 I N -1.143 119.368 120.570 -0.098 0.000 2.315 114 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 114 I C 2.690 178.745 176.117 -0.103 0.000 1.117 114 I CA 1.065 62.286 61.300 -0.131 0.000 1.404 114 I CB -0.241 37.600 38.000 -0.265 0.000 1.071 114 I HN 0.255 nan 8.210 nan 0.000 0.419 115 R N 0.551 120.994 120.500 -0.095 0.000 2.148 115 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 115 R C 1.992 178.264 176.300 -0.047 0.000 1.088 115 R CA 1.116 57.173 56.100 -0.072 0.000 0.985 115 R CB -0.179 30.080 30.300 -0.069 0.000 0.880 115 R HN 0.299 nan 8.270 nan 0.000 0.451 116 A N 0.082 122.878 122.820 -0.039 0.000 2.251 116 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 116 A C 1.219 178.796 177.584 -0.012 0.000 1.187 116 A CA 0.617 52.642 52.037 -0.021 0.000 0.823 116 A CB -0.009 18.981 19.000 -0.016 0.000 0.846 116 A HN 0.401 nan 8.150 nan 0.000 0.486 117 G N -0.105 108.685 108.800 -0.018 0.000 2.176 117 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 117 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 117 G C 0.099 175.007 174.900 0.013 0.000 1.024 117 G CA 0.422 45.521 45.100 -0.003 0.000 0.755 117 G HN 0.414 nan 8.290 nan 0.000 0.507 118 K N 0.343 120.747 120.400 0.007 0.000 2.168 118 K HA 0.405 4.724 4.320 -0.000 0.000 0.258 118 K C 0.665 177.282 176.600 0.028 0.000 1.010 118 K CA -0.196 56.104 56.287 0.021 0.000 0.929 118 K CB 0.386 32.894 32.500 0.014 0.000 0.998 118 K HN 0.095 nan 8.250 nan 0.000 0.479 119 T N 2.992 117.574 114.554 0.047 0.000 2.769 119 T HA 0.166 4.515 4.350 -0.000 0.000 0.293 119 T C 0.333 175.045 174.700 0.021 0.000 0.931 119 T CA -0.327 61.803 62.100 0.051 0.000 1.139 119 T CB -0.050 68.871 68.868 0.088 0.000 0.881 119 T HN 0.151 nan 8.240 nan 0.000 0.532 120 I N 5.546 126.117 120.570 0.002 0.000 2.301 120 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 120 I C 0.413 176.506 176.117 -0.039 0.000 1.046 120 I CA -0.789 60.506 61.300 -0.008 0.000 1.282 120 I CB 0.434 38.440 38.000 0.010 0.000 1.409 120 I HN 0.512 nan 8.210 nan 0.000 0.484 121 L N 6.716 127.913 121.223 -0.043 0.000 2.401 121 L HA 0.215 4.554 4.340 -0.000 0.000 0.283 121 L C 0.040 176.870 176.870 -0.066 0.000 1.151 121 L CA -0.543 54.254 54.840 -0.071 0.000 0.942 121 L CB 0.015 42.035 42.059 -0.065 0.000 1.283 121 L HN 0.363 nan 8.230 nan 0.000 0.442 122 L N 3.238 124.411 121.223 -0.084 0.000 2.342 122 L HA 0.331 4.671 4.340 -0.000 0.000 0.285 122 L C 0.848 177.660 176.870 -0.096 0.000 1.095 122 L CA 0.575 55.369 54.840 -0.077 0.000 0.843 122 L CB 1.107 43.113 42.059 -0.089 0.000 1.201 122 L HN 0.601 nan 8.230 nan 0.000 0.445 123 A N 3.954 126.727 122.820 -0.079 0.000 2.127 123 A HA 0.144 4.464 4.320 -0.000 0.000 0.204 123 A C 0.905 178.438 177.584 -0.085 0.000 1.243 123 A CA -0.031 51.959 52.037 -0.080 0.000 0.887 123 A CB -0.169 18.790 19.000 -0.068 0.000 0.933 123 A HN 0.665 nan 8.150 nan 0.000 0.479 124 N N 1.642 120.295 118.700 -0.080 0.000 2.549 124 N HA 0.038 4.778 4.740 -0.000 0.000 0.267 124 N C 0.938 176.374 175.510 -0.124 0.000 1.182 124 N CA 0.305 53.308 53.050 -0.078 0.000 1.019 124 N CB 0.273 38.730 38.487 -0.050 0.000 1.380 124 N HN 0.551 nan 8.380 nan 0.000 0.505 125 K N 1.456 121.785 120.400 -0.119 0.000 2.217 125 K HA -0.048 4.271 4.320 -0.000 0.000 0.202 125 K C 0.731 177.244 176.600 -0.145 0.000 1.051 125 K CA 1.003 57.200 56.287 -0.151 0.000 0.952 125 K CB 0.136 32.580 32.500 -0.093 0.000 0.736 125 K HN 0.250 nan 8.250 nan 0.000 0.453 126 E N 1.374 121.515 120.200 -0.099 0.000 2.204 126 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 126 E C 1.834 178.368 176.600 -0.109 0.000 0.989 126 E CA 1.212 57.566 56.400 -0.077 0.000 0.824 126 E CB 0.052 29.726 29.700 -0.044 0.000 0.756 126 E HN 0.276 nan 8.360 nan 0.000 0.477 127 S N 0.426 116.037 115.700 -0.147 0.000 2.355 127 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 127 S C 1.733 176.117 174.600 -0.361 0.000 1.031 127 S CA 0.737 58.840 58.200 -0.162 0.000 0.993 127 S CB -0.184 62.969 63.200 -0.079 0.000 0.859 127 S HN 0.178 nan 8.310 nan 0.000 0.453 128 L N 1.902 122.745 121.223 -0.632 0.000 2.072 128 L HA 0.071 4.410 4.340 -0.000 0.000 0.205 128 L C 2.130 178.749 176.870 -0.418 0.000 1.079 128 L CA 1.450 55.766 54.840 -0.873 0.000 0.752 128 L CB -0.827 40.681 42.059 -0.918 0.000 0.906 128 L HN 0.108 nan 8.230 nan 0.000 0.436 129 V N -0.828 118.960 119.914 -0.211 0.000 2.332 129 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 129 V C 2.564 178.643 176.094 -0.026 0.000 1.055 129 V CA 2.267 64.555 62.300 -0.019 0.000 1.038 129 V CB -0.911 30.925 31.823 0.021 0.000 0.651 129 V HN 0.615 nan 8.190 nan 0.000 0.450 130 T N -3.054 111.454 114.554 -0.077 0.000 3.067 130 T HA -0.111 4.238 4.350 -0.000 0.000 0.261 130 T C 1.646 176.300 174.700 -0.077 0.000 1.110 130 T CA 1.422 63.491 62.100 -0.050 0.000 1.113 130 T CB -0.205 68.640 68.868 -0.038 0.000 0.917 130 T HN 0.571 nan 8.240 nan 0.000 0.499 131 C N -0.244 118.977 119.300 -0.132 0.000 2.820 131 C HA 0.550 5.010 4.460 -0.000 0.000 0.323 131 C C 2.021 176.855 174.990 -0.260 0.000 1.279 131 C CA 0.383 59.332 59.018 -0.114 0.000 1.790 131 C CB -1.075 26.680 27.740 0.025 0.000 2.328 131 C HN 0.814 nan 8.230 nan 0.000 0.579 132 G N 1.477 109.973 108.800 -0.505 0.000 2.622 132 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.307 132 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.307 132 G C 0.982 175.132 174.900 -1.250 0.000 1.226 132 G CA 1.050 45.443 45.100 -1.178 0.000 0.997 132 G HN 0.509 nan 8.290 nan 0.000 0.551 133 R N 0.719 120.493 120.500 -1.210 0.000 2.127 133 R HA 0.136 4.476 4.340 -0.000 0.000 0.238 133 R C 2.694 178.854 176.300 -0.233 0.000 1.134 133 R CA 2.536 58.298 56.100 -0.563 0.000 0.975 133 R CB -0.844 29.345 30.300 -0.185 0.000 0.865 133 R HN 0.609 nan 8.270 nan 0.000 0.447 134 L N -0.714 120.389 121.223 -0.201 0.000 2.131 134 L HA -0.095 4.244 4.340 -0.000 0.000 0.210 134 L C 2.146 178.979 176.870 -0.062 0.000 1.092 134 L CA 1.227 56.008 54.840 -0.099 0.000 0.759 134 L CB -0.461 41.549 42.059 -0.082 0.000 0.903 134 L HN 0.164 nan 8.230 nan 0.000 0.435 135 F N -0.113 119.703 119.950 -0.223 0.000 2.113 135 F HA -0.220 4.306 4.527 -0.000 0.000 0.297 135 F C 2.468 178.200 175.800 -0.113 0.000 1.103 135 F CA 1.309 59.205 58.000 -0.174 0.000 1.248 135 F CB 0.067 38.930 39.000 -0.228 0.000 0.999 135 F HN -0.029 nan 8.300 nan 0.000 0.475 136 M N -0.226 119.450 119.600 0.128 0.000 2.319 136 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 136 M C 1.497 177.900 176.300 0.172 0.000 1.068 136 M CA 1.111 56.529 55.300 0.195 0.000 1.118 136 M CB -1.213 31.513 32.600 0.210 0.000 1.395 136 M HN 0.098 nan 8.290 nan 0.000 0.435 137 D N 0.738 121.166 120.400 0.048 0.000 2.149 137 D HA 0.006 4.646 4.640 -0.000 0.000 0.201 137 D C 2.042 178.309 176.300 -0.055 0.000 0.972 137 D CA 1.421 55.419 54.000 -0.003 0.000 0.835 137 D CB -0.020 40.766 40.800 -0.024 0.000 0.966 137 D HN 0.298 nan 8.370 nan 0.000 0.476 138 A N 0.476 123.235 122.820 -0.102 0.000 1.930 138 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 138 A C 2.468 179.965 177.584 -0.144 0.000 1.175 138 A CA 1.005 52.951 52.037 -0.151 0.000 0.627 138 A CB -0.559 18.295 19.000 -0.243 0.000 0.815 138 A HN 0.139 nan 8.150 nan 0.000 0.443 139 V N 0.197 120.036 119.914 -0.124 0.000 2.379 139 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 139 V C 2.514 178.603 176.094 -0.008 0.000 1.044 139 V CA 2.223 64.492 62.300 -0.052 0.000 1.036 139 V CB -0.590 31.258 31.823 0.042 0.000 0.664 139 V HN 0.669 nan 8.190 nan 0.000 0.453 140 K N 0.126 120.504 120.400 -0.036 0.000 2.026 140 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 140 K C 2.303 178.819 176.600 -0.140 0.000 1.048 140 K CA 2.113 58.272 56.287 -0.214 0.000 0.929 140 K CB -0.155 32.064 32.500 -0.468 0.000 0.713 140 K HN 0.544 nan 8.250 nan 0.000 0.439 141 Q N 0.915 120.652 119.800 -0.105 0.000 2.124 141 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 141 Q C 0.777 176.739 176.000 -0.062 0.000 0.977 141 Q CA 1.422 57.177 55.803 -0.081 0.000 0.850 141 Q CB -0.049 28.646 28.738 -0.072 0.000 0.901 141 Q HN 0.352 nan 8.270 nan 0.000 0.429 142 S N -0.742 114.922 115.700 -0.059 0.000 2.694 142 S HA 0.226 4.696 4.470 -0.000 0.000 0.278 142 S C 0.294 174.880 174.600 -0.022 0.000 1.152 142 S CA -0.762 57.412 58.200 -0.042 0.000 1.010 142 S CB 0.995 64.164 63.200 -0.052 0.000 1.104 142 S HN 0.248 nan 8.310 nan 0.000 0.547 143 K N 0.558 120.954 120.400 -0.007 0.000 2.596 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.211 143 K C 0.062 176.684 176.600 0.036 0.000 1.046 143 K CA -0.148 56.149 56.287 0.017 0.000 1.202 143 K CB -0.069 32.443 32.500 0.019 0.000 0.925 143 K HN 0.633 nan 8.250 nan 0.000 0.486 144 A N 1.343 124.180 122.820 0.028 0.000 2.306 144 A HA 0.304 4.624 4.320 -0.000 0.000 0.314 144 A C -0.576 177.051 177.584 0.072 0.000 1.164 144 A CA -0.465 51.593 52.037 0.035 0.000 0.822 144 A CB 0.908 19.904 19.000 -0.007 0.000 1.130 144 A HN 0.259 nan 8.150 nan 0.000 0.496 145 Q N 1.853 121.701 119.800 0.080 0.000 2.331 145 Q HA 0.614 4.953 4.340 -0.000 0.000 0.267 145 Q C -1.735 174.279 176.000 0.025 0.000 1.006 145 Q CA -0.200 55.659 55.803 0.094 0.000 0.818 145 Q CB 1.109 29.938 28.738 0.152 0.000 1.276 145 Q HN 0.668 nan 8.270 nan 0.000 0.450 146 L N 5.196 126.421 121.223 0.003 0.000 2.290 146 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 146 L C -0.710 176.030 176.870 -0.217 0.000 1.078 146 L CA -0.498 54.303 54.840 -0.064 0.000 0.815 146 L CB 0.646 42.688 42.059 -0.029 0.000 1.162 146 L HN 0.614 nan 8.230 nan 0.000 0.435 147 L N 6.005 127.055 121.223 -0.289 0.000 2.318 147 L HA 0.412 4.752 4.340 -0.000 0.000 0.277 147 L C -2.311 174.323 176.870 -0.394 0.000 1.008 147 L CA -1.997 52.520 54.840 -0.539 0.000 0.846 147 L CB 1.579 43.350 42.059 -0.480 0.000 1.220 147 L HN 0.312 nan 8.230 nan 0.000 0.423 148 P HA 0.034 nan 4.420 nan 0.000 0.267 148 P C 0.542 177.746 177.300 -0.160 0.000 1.205 148 P CA -0.076 62.896 63.100 -0.212 0.000 0.765 148 P CB 1.433 33.088 31.700 -0.074 0.000 0.828 149 V N 1.778 121.631 119.914 -0.100 0.000 2.922 149 V HA -0.001 4.118 4.120 -0.000 0.000 0.242 149 V C 0.287 176.353 176.094 -0.047 0.000 1.094 149 V CA 0.789 63.047 62.300 -0.070 0.000 1.106 149 V CB -0.717 31.063 31.823 -0.071 0.000 0.799 149 V HN 0.464 nan 8.190 nan 0.000 0.474 150 D N 0.930 121.314 120.400 -0.025 0.000 2.658 150 D HA -0.063 4.577 4.640 -0.000 0.000 0.230 150 D C 1.492 177.765 176.300 -0.046 0.000 1.118 150 D CA 0.944 54.930 54.000 -0.023 0.000 0.848 150 D CB 0.883 41.772 40.800 0.149 0.000 1.160 150 D HN 0.160 nan 8.370 nan 0.000 0.497 151 S N 2.646 118.249 115.700 -0.161 0.000 2.393 151 S HA -0.335 4.135 4.470 -0.000 0.000 0.234 151 S C 1.474 176.046 174.600 -0.048 0.000 1.064 151 S CA 2.006 60.123 58.200 -0.139 0.000 1.088 151 S CB 0.042 63.015 63.200 -0.378 0.000 0.939 151 S HN 0.498 nan 8.310 nan 0.000 0.448 152 E N -0.304 119.819 120.200 -0.129 0.000 2.051 152 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 152 E C 1.959 178.474 176.600 -0.141 0.000 0.979 152 E CA 1.509 57.813 56.400 -0.160 0.000 0.803 152 E CB -0.337 29.167 29.700 -0.327 0.000 0.761 152 E HN 0.783 nan 8.360 nan 0.000 0.451 153 H N -0.160 118.960 119.070 0.082 0.000 2.462 153 H HA 0.039 4.595 4.556 -0.000 0.000 0.292 153 H C 1.812 177.263 175.328 0.205 0.000 1.049 153 H CA 1.048 57.232 56.048 0.226 0.000 1.334 153 H CB 0.094 29.955 29.762 0.165 0.000 1.404 153 H HN 0.097 nan 8.280 nan 0.000 0.544 154 N N 0.842 119.629 118.700 0.146 0.000 2.171 154 N HA -0.121 4.618 4.740 -0.000 0.000 0.184 154 N C 2.042 177.563 175.510 0.019 0.000 1.021 154 N CA 0.993 54.053 53.050 0.016 0.000 0.854 154 N CB 0.016 38.467 38.487 -0.061 0.000 0.994 154 N HN 0.368 nan 8.380 nan 0.000 0.426 155 A N 1.524 124.372 122.820 0.048 0.000 1.877 155 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 155 A C 2.335 179.923 177.584 0.006 0.000 1.186 155 A CA 1.001 53.067 52.037 0.048 0.000 0.620 155 A CB -0.698 18.364 19.000 0.104 0.000 0.822 155 A HN 0.344 nan 8.150 nan 0.000 0.443 156 I N -1.965 118.584 120.570 -0.035 0.000 2.226 156 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 156 I C 2.331 178.338 176.117 -0.184 0.000 1.100 156 I CA 1.638 62.817 61.300 -0.201 0.000 1.374 156 I CB -0.320 37.419 38.000 -0.435 0.000 1.057 156 I HN 0.463 nan 8.210 nan 0.000 0.413 157 F N 1.508 121.373 119.950 -0.143 0.000 2.126 157 F HA -0.279 4.248 4.527 -0.001 0.000 0.299 157 F C 2.596 178.366 175.800 -0.050 0.000 1.096 157 F CA 1.745 59.715 58.000 -0.050 0.000 1.255 157 F CB -0.235 38.772 39.000 0.010 0.000 0.997 157 F HN 0.051 nan 8.300 nan 0.000 0.479 158 Q N -0.758 119.115 119.800 0.122 0.000 2.291 158 Q HA -0.099 4.241 4.340 -0.000 0.000 0.205 158 Q C 1.612 177.633 176.000 0.036 0.000 0.970 158 Q CA 1.344 57.209 55.803 0.104 0.000 0.876 158 Q CB -0.114 28.664 28.738 0.066 0.000 0.935 158 Q HN 0.292 nan 8.270 nan 0.000 0.455 159 S N 0.044 115.738 115.700 -0.012 0.000 2.572 159 S HA 0.226 4.696 4.470 -0.000 0.000 0.228 159 S C 0.151 174.765 174.600 0.024 0.000 0.963 159 S CA -0.085 58.124 58.200 0.016 0.000 0.939 159 S CB 0.307 63.514 63.200 0.012 0.000 0.804 159 S HN 0.140 nan 8.310 nan 0.000 0.480 160 L N 2.704 123.877 121.223 -0.083 0.000 2.334 160 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 160 L C -2.221 174.617 176.870 -0.052 0.000 1.020 160 L CA -2.492 52.296 54.840 -0.087 0.000 0.812 160 L CB 1.534 43.447 42.059 -0.244 0.000 1.264 160 L HN -0.036 nan 8.230 nan 0.000 0.439 161 P HA 0.105 nan 4.420 nan 0.000 0.274 161 P C -0.379 176.920 177.300 -0.003 0.000 1.256 161 P CA -0.410 62.709 63.100 0.032 0.000 0.795 161 P CB 0.832 32.583 31.700 0.085 0.000 1.038 162 Q N 0.168 120.000 119.800 0.053 0.000 2.119 162 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 162 Q C -0.721 175.393 176.000 0.191 0.000 0.972 162 Q CA 1.940 57.812 55.803 0.116 0.000 0.847 162 Q CB -1.560 27.322 28.738 0.239 0.000 0.903 162 Q HN 0.488 nan 8.270 nan 0.000 0.433 163 P HA -0.179 nan 4.420 nan 0.000 0.218 163 P C 1.001 178.383 177.300 0.137 0.000 1.148 163 P CA 1.113 64.311 63.100 0.164 0.000 0.822 163 P CB -0.022 31.746 31.700 0.114 0.000 0.784 164 I N -0.692 119.919 120.570 0.068 0.000 2.233 164 I HA -0.161 4.008 4.170 -0.000 0.000 0.243 164 I C 2.247 178.367 176.117 0.006 0.000 1.093 164 I CA 1.510 62.834 61.300 0.040 0.000 1.380 164 I CB -1.668 36.327 38.000 -0.009 0.000 1.067 164 I HN 0.089 nan 8.210 nan 0.000 0.413 165 Q N -0.130 119.582 119.800 -0.145 0.000 2.181 165 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 165 Q C 1.812 177.792 176.000 -0.033 0.000 0.980 165 Q CA 1.193 56.794 55.803 -0.335 0.000 0.862 165 Q CB -0.062 28.337 28.738 -0.565 0.000 0.905 165 Q HN 0.601 nan 8.270 nan 0.000 0.429 166 H N -0.915 118.284 119.070 0.215 0.000 2.575 166 H HA 0.209 4.765 4.556 -0.001 0.000 0.267 166 H C 0.072 175.535 175.328 0.226 0.000 0.966 166 H CA 0.383 56.593 56.048 0.269 0.000 1.165 166 H CB 0.660 30.566 29.762 0.241 0.000 1.433 166 H HN 0.159 nan 8.280 nan 0.000 0.544 167 N N 1.133 120.007 118.700 0.290 0.000 2.711 167 N HA 0.044 4.784 4.740 -0.000 0.000 0.263 167 N C -1.027 174.601 175.510 0.197 0.000 1.667 167 N CA -0.244 52.989 53.050 0.305 0.000 0.785 167 N CB 1.511 40.167 38.487 0.282 0.000 1.231 167 N HN 0.012 nan 8.380 nan 0.000 0.503 168 L N 0.736 122.027 121.223 0.114 0.000 2.361 168 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 168 L C 1.360 177.947 176.870 -0.473 0.000 1.113 168 L CA 1.172 55.983 54.840 -0.047 0.000 0.849 168 L CB 0.178 42.263 42.059 0.044 0.000 1.155 168 L HN 0.711 nan 8.230 nan 0.000 0.452 169 G N 3.415 111.969 108.800 -0.410 0.000 2.217 169 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 169 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 169 G C 0.415 174.995 174.900 -0.534 0.000 0.990 169 G CA 0.601 45.359 45.100 -0.568 0.000 0.627 169 G HN 0.630 nan 8.290 nan 0.000 0.522 170 Y N 0.282 120.641 120.300 0.098 0.000 2.432 170 Y HA 0.738 5.288 4.550 0.000 0.000 0.252 170 Y C 1.656 177.603 175.900 0.079 0.000 1.097 170 Y CA -0.360 57.792 58.100 0.087 0.000 1.250 170 Y CB -0.151 38.358 38.460 0.081 0.000 1.245 170 Y HN 0.576 nan 8.280 nan 0.000 0.522 171 A N 0.631 123.544 122.820 0.155 0.000 2.286 171 A HA 0.271 4.591 4.320 -0.000 0.000 0.286 171 A C -0.382 177.251 177.584 0.082 0.000 1.097 171 A CA -0.418 51.693 52.037 0.123 0.000 0.821 171 A CB 0.229 19.297 19.000 0.112 0.000 1.076 171 A HN 0.209 nan 8.150 nan 0.000 0.490 172 D N 1.258 121.700 120.400 0.069 0.000 2.225 172 D HA 0.311 4.951 4.640 -0.000 0.000 0.248 172 D C 0.840 177.156 176.300 0.026 0.000 1.096 172 D CA -0.213 53.814 54.000 0.045 0.000 0.863 172 D CB 1.088 41.914 40.800 0.043 0.000 1.156 172 D HN 0.458 nan 8.370 nan 0.000 0.450 173 L N 2.987 124.212 121.223 0.004 0.000 2.044 173 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 173 L C 2.306 179.159 176.870 -0.028 0.000 1.075 173 L CA 0.796 55.618 54.840 -0.029 0.000 0.747 173 L CB -0.203 41.821 42.059 -0.059 0.000 0.903 173 L HN 0.511 nan 8.230 nan 0.000 0.435 174 E N 0.094 120.284 120.200 -0.018 0.000 2.153 174 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 174 E C 2.198 178.803 176.600 0.009 0.000 0.988 174 E CA 1.139 57.533 56.400 -0.010 0.000 0.811 174 E CB 0.111 29.807 29.700 -0.006 0.000 0.746 174 E HN 0.408 nan 8.360 nan 0.000 0.466 175 Q N -0.307 119.504 119.800 0.018 0.000 2.224 175 Q HA -0.020 4.319 4.340 -0.000 0.000 0.203 175 Q C 1.014 177.036 176.000 0.037 0.000 0.970 175 Q CA 0.871 56.691 55.803 0.028 0.000 0.865 175 Q CB 0.175 28.934 28.738 0.034 0.000 0.922 175 Q HN 0.286 nan 8.270 nan 0.000 0.445 176 N N -0.934 117.790 118.700 0.039 0.000 2.268 176 N HA 0.073 4.813 4.740 -0.000 0.000 0.204 176 N C 0.360 175.928 175.510 0.096 0.000 1.124 176 N CA 0.711 53.798 53.050 0.062 0.000 0.838 176 N CB 1.427 39.949 38.487 0.058 0.000 0.994 176 N HN 0.316 nan 8.380 nan 0.000 0.489 177 G N 0.572 109.416 108.800 0.073 0.000 2.159 177 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 177 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 177 G C 0.043 174.976 174.900 0.054 0.000 0.977 177 G CA -0.073 45.097 45.100 0.117 0.000 0.652 177 G HN 0.187 nan 8.290 nan 0.000 0.531 178 V N 0.827 120.678 119.914 -0.104 0.000 2.461 178 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 178 V C 1.568 177.547 176.094 -0.191 0.000 1.047 178 V CA 0.067 62.178 62.300 -0.316 0.000 0.955 178 V CB 1.524 33.139 31.823 -0.345 0.000 0.988 178 V HN 0.095 nan 8.190 nan 0.000 0.471 179 V N 3.558 123.351 119.914 -0.201 0.000 2.436 179 V HA 0.100 4.220 4.120 -0.000 0.000 0.240 179 V C 0.893 176.908 176.094 -0.132 0.000 1.040 179 V CA 1.473 63.699 62.300 -0.123 0.000 1.052 179 V CB 0.627 32.397 31.823 -0.089 0.000 0.707 179 V HN 0.950 nan 8.190 nan 0.000 0.469 180 S N -1.427 114.172 115.700 -0.169 0.000 2.638 180 S HA 0.680 5.149 4.470 -0.000 0.000 0.274 180 S C -1.165 173.317 174.600 -0.197 0.000 1.157 180 S CA -0.674 57.435 58.200 -0.153 0.000 0.826 180 S CB 2.188 65.325 63.200 -0.105 0.000 1.139 180 S HN 0.079 nan 8.310 nan 0.000 0.474 181 I N 1.305 121.773 120.570 -0.171 0.000 2.355 181 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 181 I C -1.045 174.997 176.117 -0.125 0.000 0.999 181 I CA -0.672 60.514 61.300 -0.190 0.000 1.163 181 I CB 1.390 39.269 38.000 -0.202 0.000 1.316 181 I HN 0.495 nan 8.210 nan 0.000 0.454 182 L N 7.203 128.357 121.223 -0.116 0.000 2.268 182 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 182 L C -0.598 176.246 176.870 -0.043 0.000 1.064 182 L CA -0.511 54.288 54.840 -0.067 0.000 0.824 182 L CB 0.973 42.990 42.059 -0.070 0.000 1.202 182 L HN 0.412 nan 8.230 nan 0.000 0.433 183 L N 4.844 126.058 121.223 -0.016 0.000 2.257 183 L HA 0.456 4.796 4.340 -0.000 0.000 0.290 183 L C 0.443 177.333 176.870 0.033 0.000 1.044 183 L CA 0.141 54.975 54.840 -0.011 0.000 0.810 183 L CB 1.269 43.330 42.059 0.002 0.000 1.193 183 L HN 0.623 nan 8.230 nan 0.000 0.425 184 T N 0.888 115.476 114.554 0.057 0.000 2.952 184 T HA 0.875 5.225 4.350 -0.000 0.000 0.286 184 T C 0.440 175.179 174.700 0.066 0.000 1.024 184 T CA -0.006 62.164 62.100 0.118 0.000 1.029 184 T CB 1.962 70.971 68.868 0.236 0.000 1.094 184 T HN 0.729 nan 8.240 nan 0.000 0.515 185 G N 0.134 108.975 108.800 0.067 0.000 3.989 185 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.183 185 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.183 185 G C 1.391 176.333 174.900 0.070 0.000 0.892 185 G CA 0.934 46.100 45.100 0.110 0.000 0.914 185 G HN 1.153 nan 8.290 nan 0.000 0.347 186 S N 0.941 116.690 115.700 0.083 0.000 2.390 186 S HA 0.086 4.556 4.470 -0.000 0.000 0.234 186 S C 2.403 177.039 174.600 0.059 0.000 1.063 186 S CA 3.219 61.484 58.200 0.110 0.000 1.108 186 S CB -0.817 62.576 63.200 0.322 0.000 0.975 186 S HN 2.464 nan 8.310 nan 0.000 0.442 187 G N -0.186 108.613 108.800 -0.002 0.000 2.175 187 G HA2 0.256 4.215 3.960 -0.000 0.000 0.244 187 G HA3 0.256 4.215 3.960 -0.000 0.000 0.244 187 G C 1.436 176.339 174.900 0.005 0.000 0.982 187 G CA 0.488 45.557 45.100 -0.053 0.000 0.641 187 G HN 2.094 nan 8.290 nan 0.000 0.527 188 G N -0.533 108.208 108.800 -0.098 0.000 2.828 188 G HA2 0.191 4.151 3.960 -0.000 0.000 0.463 188 G HA3 0.191 4.151 3.960 -0.000 0.000 0.463 188 G C -0.843 173.822 174.900 -0.392 0.000 1.394 188 G CA 0.312 45.234 45.100 -0.297 0.000 0.862 188 G HN 0.857 nan 8.290 nan 0.000 0.540 189 P HA 0.150 nan 4.420 nan 0.000 0.236 189 P C 0.930 178.005 177.300 -0.374 0.000 1.177 189 P CA 0.952 63.718 63.100 -0.556 0.000 0.773 189 P CB -0.012 31.253 31.700 -0.727 0.000 0.878 190 F N -0.659 119.246 119.950 -0.075 0.000 2.684 190 F HA 0.391 4.918 4.527 -0.001 0.000 0.298 190 F C 2.364 178.163 175.800 -0.002 0.000 1.120 190 F CA -0.839 57.118 58.000 -0.071 0.000 1.332 190 F CB -0.091 38.817 39.000 -0.154 0.000 0.986 190 F HN -0.229 nan 8.300 nan 0.000 0.524 191 R N 1.451 122.043 120.500 0.153 0.000 2.083 191 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 191 R C 1.277 177.641 176.300 0.107 0.000 1.137 191 R CA 1.826 58.030 56.100 0.173 0.000 0.951 191 R CB -0.033 30.348 30.300 0.134 0.000 0.851 191 R HN 0.351 nan 8.270 nan 0.000 0.434 192 E N -0.413 119.834 120.200 0.079 0.000 2.463 192 E HA 0.061 4.410 4.350 -0.000 0.000 0.193 192 E C -0.586 176.039 176.600 0.041 0.000 1.041 192 E CA -0.173 56.258 56.400 0.051 0.000 0.879 192 E CB 0.832 30.556 29.700 0.039 0.000 0.997 192 E HN 0.198 nan 8.360 nan 0.000 0.478 193 T N 3.265 117.854 114.554 0.059 0.000 2.888 193 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 193 T C -2.336 172.358 174.700 -0.010 0.000 1.001 193 T CA -1.189 60.925 62.100 0.025 0.000 1.147 193 T CB 0.691 69.576 68.868 0.027 0.000 0.931 193 T HN -0.036 nan 8.240 nan 0.000 0.541 194 P HA 0.105 nan 4.420 nan 0.000 0.266 194 P C 1.019 178.292 177.300 -0.046 0.000 1.195 194 P CA -0.126 62.956 63.100 -0.030 0.000 0.768 194 P CB 0.459 32.142 31.700 -0.028 0.000 0.838 195 L N 2.033 123.229 121.223 -0.044 0.000 2.043 195 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 195 L C 2.206 179.047 176.870 -0.049 0.000 1.075 195 L CA 1.727 56.535 54.840 -0.053 0.000 0.752 195 L CB -0.330 41.700 42.059 -0.048 0.000 0.891 195 L HN 0.397 nan 8.230 nan 0.000 0.432 196 R N -0.469 120.006 120.500 -0.042 0.000 2.307 196 R HA -0.085 4.255 4.340 -0.000 0.000 0.199 196 R C 1.183 177.454 176.300 -0.048 0.000 1.000 196 R CA 0.573 56.651 56.100 -0.038 0.000 1.023 196 R CB 0.002 30.285 30.300 -0.029 0.000 0.908 196 R HN 0.280 nan 8.270 nan 0.000 0.473 197 D N -0.544 119.816 120.400 -0.066 0.000 2.346 197 D HA 0.020 4.660 4.640 -0.000 0.000 0.206 197 D C 1.453 177.664 176.300 -0.149 0.000 1.001 197 D CA 0.313 54.258 54.000 -0.093 0.000 0.871 197 D CB 0.223 40.966 40.800 -0.095 0.000 0.943 197 D HN 0.165 nan 8.370 nan 0.000 0.518 198 L N 0.711 121.850 121.223 -0.141 0.000 2.081 198 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 198 L C 2.272 179.075 176.870 -0.113 0.000 1.080 198 L CA 1.239 55.967 54.840 -0.187 0.000 0.754 198 L CB -0.440 41.607 42.059 -0.021 0.000 0.893 198 L HN 0.024 nan 8.230 nan 0.000 0.433 199 A N -0.392 122.404 122.820 -0.038 0.000 2.121 199 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 199 A C 2.071 179.658 177.584 0.004 0.000 1.154 199 A CA 1.717 53.760 52.037 0.011 0.000 0.679 199 A CB -0.640 18.361 19.000 0.002 0.000 0.795 199 A HN 0.526 nan 8.150 nan 0.000 0.458 200 T N -3.365 111.153 114.554 -0.060 0.000 3.145 200 T HA 0.382 4.731 4.350 -0.000 0.000 0.255 200 T C 0.453 175.100 174.700 -0.087 0.000 1.039 200 T CA -0.375 61.696 62.100 -0.048 0.000 0.928 200 T CB -0.300 68.535 68.868 -0.054 0.000 1.029 200 T HN 0.110 nan 8.240 nan 0.000 0.554 201 M N 4.017 123.499 119.600 -0.196 0.000 2.200 201 M HA 0.290 4.770 4.480 -0.000 0.000 0.355 201 M C 0.743 177.070 176.300 0.046 0.000 1.283 201 M CA -0.125 54.993 55.300 -0.303 0.000 1.124 201 M CB 0.693 32.642 32.600 -1.085 0.000 1.625 201 M HN 0.404 nan 8.290 nan 0.000 0.463 202 T N 0.632 115.237 114.554 0.086 0.000 2.874 202 T HA 0.389 4.738 4.350 -0.000 0.000 0.281 202 T C -1.995 172.801 174.700 0.160 0.000 0.994 202 T CA -1.628 60.539 62.100 0.111 0.000 1.015 202 T CB 0.975 69.859 68.868 0.028 0.000 1.028 202 T HN 0.347 nan 8.240 nan 0.000 0.523 203 P HA -0.082 nan 4.420 nan 0.000 0.216 203 P C 0.956 178.267 177.300 0.018 0.000 1.153 203 P CA 1.059 64.001 63.100 -0.263 0.000 0.858 203 P CB -0.018 31.401 31.700 -0.468 0.000 0.789 204 D N -1.053 119.352 120.400 0.008 0.000 2.144 204 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 204 D C 2.093 178.440 176.300 0.078 0.000 0.984 204 D CA 1.057 55.078 54.000 0.034 0.000 0.834 204 D CB -0.493 40.316 40.800 0.016 0.000 0.955 204 D HN 0.304 nan 8.370 nan 0.000 0.465 205 Q N -0.093 119.785 119.800 0.130 0.000 2.119 205 Q HA 0.021 4.360 4.340 -0.000 0.000 0.201 205 Q C 2.055 178.174 176.000 0.197 0.000 0.972 205 Q CA 1.184 57.102 55.803 0.192 0.000 0.847 205 Q CB -0.010 28.880 28.738 0.253 0.000 0.903 205 Q HN 0.205 nan 8.270 nan 0.000 0.433 206 A N -0.262 122.741 122.820 0.305 0.000 2.066 206 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 206 A C 1.904 179.496 177.584 0.014 0.000 1.157 206 A CA 0.702 52.817 52.037 0.131 0.000 0.670 206 A CB -0.240 19.074 19.000 0.523 0.000 0.804 206 A HN 0.436 nan 8.150 nan 0.000 0.453 207 C N -0.848 118.495 119.300 0.071 0.000 2.799 207 C HA 0.239 4.699 4.460 -0.000 0.000 0.267 207 C C 1.226 176.241 174.990 0.042 0.000 1.257 207 C CA -0.456 58.599 59.018 0.062 0.000 1.702 207 C CB -1.274 26.511 27.740 0.074 0.000 1.934 207 C HN 0.411 nan 8.230 nan 0.000 0.594 208 R N 1.495 121.998 120.500 0.006 0.000 2.891 208 R HA 0.132 4.471 4.340 -0.000 0.000 0.248 208 R C -0.084 176.213 176.300 -0.006 0.000 1.439 208 R CA -0.112 55.996 56.100 0.013 0.000 1.288 208 R CB -0.403 29.901 30.300 0.007 0.000 1.212 208 R HN 0.459 nan 8.270 nan 0.000 0.605 209 H N 3.096 122.152 119.070 -0.022 0.000 2.803 209 H HA 0.067 4.623 4.556 -0.001 0.000 0.330 209 H C -1.397 173.917 175.328 -0.023 0.000 1.057 209 H CA -2.233 53.807 56.048 -0.013 0.000 1.458 209 H CB 1.400 31.208 29.762 0.078 0.000 1.470 209 H HN 0.274 nan 8.280 nan 0.000 0.560 210 P HA -0.147 nan 4.420 nan 0.000 0.216 210 P C 0.622 177.933 177.300 0.018 0.000 1.150 210 P CA 1.356 64.528 63.100 0.120 0.000 0.843 210 P CB 0.627 32.382 31.700 0.092 0.000 0.787 211 N N -3.272 115.394 118.700 -0.057 0.000 2.460 211 N HA 0.034 4.774 4.740 -0.000 0.000 0.193 211 N C 0.033 175.174 175.510 -0.614 0.000 1.080 211 N CA 0.344 53.138 53.050 -0.427 0.000 0.869 211 N CB 0.086 38.208 38.487 -0.608 0.000 1.201 211 N HN 0.215 nan 8.380 nan 0.000 0.457 212 W N 1.166 122.217 121.300 -0.415 0.000 2.573 212 W HA 0.470 5.130 4.660 -0.000 0.000 0.326 212 W C -0.225 176.220 176.519 -0.122 0.000 1.049 212 W CA -0.546 56.613 57.345 -0.311 0.000 1.220 212 W CB 1.463 30.646 29.460 -0.463 0.000 1.373 212 W HN -0.332 nan 8.180 nan 0.000 0.507 213 S N 4.242 120.058 115.700 0.194 0.000 2.474 213 S HA 0.569 5.039 4.470 -0.000 0.000 0.320 213 S C -0.221 174.456 174.600 0.129 0.000 1.067 213 S CA -0.605 57.672 58.200 0.130 0.000 1.127 213 S CB -0.037 63.209 63.200 0.078 0.000 0.971 213 S HN 0.345 nan 8.310 nan 0.000 0.472 214 M N 1.301 120.965 119.600 0.106 0.000 2.788 214 M HA 0.596 5.076 4.480 -0.000 0.000 0.291 214 M C 0.798 177.127 176.300 0.048 0.000 1.213 214 M CA -1.036 54.299 55.300 0.058 0.000 0.768 214 M CB 0.724 33.337 32.600 0.021 0.000 1.766 214 M HN 0.552 nan 8.290 nan 0.000 0.460 215 G N -0.076 108.740 108.800 0.027 0.000 2.684 215 G HA2 0.236 4.195 3.960 -0.000 0.000 0.255 215 G HA3 0.236 4.195 3.960 -0.000 0.000 0.255 215 G C 0.320 175.247 174.900 0.044 0.000 1.219 215 G CA -0.392 44.726 45.100 0.030 0.000 0.901 215 G HN 0.743 nan 8.290 nan 0.000 0.548 216 R N -0.417 120.112 120.500 0.048 0.000 2.062 216 R HA -0.007 4.332 4.340 -0.000 0.000 0.226 216 R C 2.514 178.867 176.300 0.087 0.000 1.125 216 R CA 0.778 56.918 56.100 0.068 0.000 0.966 216 R CB -0.232 30.102 30.300 0.056 0.000 0.861 216 R HN 0.418 nan 8.270 nan 0.000 0.433 217 K N 1.433 121.874 120.400 0.068 0.000 2.020 217 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 217 K C 1.955 178.594 176.600 0.066 0.000 1.050 217 K CA 1.250 57.580 56.287 0.072 0.000 0.929 217 K CB -0.274 32.253 32.500 0.044 0.000 0.714 217 K HN 0.135 nan 8.250 nan 0.000 0.443 218 I N 1.299 121.892 120.570 0.038 0.000 2.546 218 I HA -0.166 4.003 4.170 -0.000 0.000 0.255 218 I C 1.558 177.696 176.117 0.036 0.000 1.163 218 I CA 1.125 62.434 61.300 0.014 0.000 1.457 218 I CB -0.417 37.566 38.000 -0.028 0.000 1.092 218 I HN 0.070 nan 8.210 nan 0.000 0.434 219 S N 0.184 115.925 115.700 0.069 0.000 2.387 219 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 219 S C 2.047 176.712 174.600 0.108 0.000 1.026 219 S CA 0.887 59.143 58.200 0.093 0.000 0.972 219 S CB -0.097 63.163 63.200 0.100 0.000 0.814 219 S HN 0.326 nan 8.310 nan 0.000 0.477 220 V N 2.388 122.402 119.914 0.167 0.000 2.453 220 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 220 V C 1.906 178.110 176.094 0.182 0.000 1.048 220 V CA 1.577 64.034 62.300 0.262 0.000 1.049 220 V CB -0.630 31.400 31.823 0.345 0.000 0.672 220 V HN 0.337 nan 8.190 nan 0.000 0.457 221 D N -0.365 120.097 120.400 0.104 0.000 2.218 221 D HA -0.131 4.508 4.640 -0.000 0.000 0.204 221 D C 2.377 178.707 176.300 0.050 0.000 0.976 221 D CA 1.571 55.605 54.000 0.057 0.000 0.853 221 D CB -0.155 40.661 40.800 0.027 0.000 0.939 221 D HN 0.402 nan 8.370 nan 0.000 0.481 222 S N -0.293 115.436 115.700 0.048 0.000 2.383 222 S HA -0.071 4.398 4.470 -0.000 0.000 0.227 222 S C 1.991 176.606 174.600 0.025 0.000 1.026 222 S CA 1.209 59.421 58.200 0.020 0.000 0.981 222 S CB -0.047 63.183 63.200 0.049 0.000 0.818 222 S HN 0.236 nan 8.310 nan 0.000 0.472 223 A N 0.706 123.574 122.820 0.081 0.000 1.930 223 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 223 A C 2.353 180.272 177.584 0.557 0.000 1.175 223 A CA 2.103 54.260 52.037 0.199 0.000 0.627 223 A CB -1.248 17.860 19.000 0.180 0.000 0.815 223 A HN 0.738 nan 8.150 nan 0.000 0.443 224 T N -4.912 109.878 114.554 0.393 0.000 3.081 224 T HA 0.204 4.554 4.350 -0.000 0.000 0.255 224 T C 0.900 175.757 174.700 0.261 0.000 1.113 224 T CA 0.697 62.955 62.100 0.263 0.000 1.082 224 T CB -0.252 68.574 68.868 -0.070 0.000 0.939 224 T HN 0.385 nan 8.240 nan 0.000 0.506 225 M N -0.966 118.694 119.600 0.101 0.000 2.818 225 M HA -0.204 4.276 4.480 -0.000 0.000 0.194 225 M C 1.004 177.292 176.300 -0.021 0.000 0.586 225 M CA 0.705 55.960 55.300 -0.076 0.000 0.664 225 M CB -1.655 30.719 32.600 -0.375 0.000 2.418 225 M HN 0.454 nan 8.290 nan 0.000 0.517 226 M N 0.761 120.365 119.600 0.007 0.000 2.229 226 M HA -0.056 4.423 4.480 -0.000 0.000 0.264 226 M C 1.241 177.542 176.300 0.001 0.000 1.063 226 M CA 2.501 57.800 55.300 -0.002 0.000 1.114 226 M CB -0.512 32.082 32.600 -0.009 0.000 1.387 226 M HN 0.402 nan 8.290 nan 0.000 0.420 227 N N 0.106 118.804 118.700 -0.003 0.000 2.094 227 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 227 N C 1.604 177.112 175.510 -0.003 0.000 1.023 227 N CA 1.613 54.657 53.050 -0.010 0.000 0.857 227 N CB -0.133 38.336 38.487 -0.030 0.000 1.013 227 N HN 0.212 nan 8.380 nan 0.000 0.426 228 K N -0.309 120.081 120.400 -0.018 0.000 2.148 228 K HA 0.124 4.443 4.320 -0.000 0.000 0.204 228 K C 1.828 178.458 176.600 0.049 0.000 1.050 228 K CA 1.202 57.488 56.287 -0.002 0.000 0.942 228 K CB -0.905 31.570 32.500 -0.042 0.000 0.724 228 K HN 0.299 nan 8.250 nan 0.000 0.446 229 G N 0.305 109.120 108.800 0.025 0.000 2.408 229 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 229 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 229 G C 1.442 176.407 174.900 0.108 0.000 1.150 229 G CA 0.736 45.858 45.100 0.036 0.000 0.776 229 G HN 0.262 nan 8.290 nan 0.000 0.542 230 L N -0.066 121.206 121.223 0.082 0.000 2.109 230 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 230 L C 2.778 179.720 176.870 0.120 0.000 1.086 230 L CA 0.939 55.833 54.840 0.090 0.000 0.760 230 L CB -0.299 41.788 42.059 0.046 0.000 0.910 230 L HN 0.261 nan 8.230 nan 0.000 0.437 231 E N -0.928 119.357 120.200 0.142 0.000 2.274 231 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 231 E C 1.877 178.625 176.600 0.247 0.000 0.996 231 E CA 0.805 57.354 56.400 0.249 0.000 0.840 231 E CB 0.003 29.797 29.700 0.156 0.000 0.772 231 E HN 0.468 nan 8.360 nan 0.000 0.491 232 Y N 1.264 121.585 120.300 0.034 0.000 2.133 232 Y HA -0.189 4.361 4.550 -0.001 0.000 0.287 232 Y C 1.977 177.792 175.900 -0.142 0.000 1.134 232 Y CA 1.433 59.505 58.100 -0.046 0.000 1.133 232 Y CB -0.111 38.304 38.460 -0.076 0.000 0.987 232 Y HN -0.103 nan 8.280 nan 0.000 0.502 233 I N 0.589 121.210 120.570 0.086 0.000 2.163 233 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 233 I C 2.569 178.665 176.117 -0.035 0.000 1.085 233 I CA 2.031 63.315 61.300 -0.026 0.000 1.347 233 I CB -0.480 37.708 38.000 0.313 0.000 1.044 233 I HN 0.367 nan 8.210 nan 0.000 0.408 234 E N 0.894 121.121 120.200 0.046 0.000 2.110 234 E HA -0.244 4.105 4.350 -0.000 0.000 0.193 234 E C 2.270 178.773 176.600 -0.162 0.000 0.988 234 E CA 1.248 57.628 56.400 -0.033 0.000 0.804 234 E CB -0.027 29.540 29.700 -0.222 0.000 0.745 234 E HN 0.513 nan 8.360 nan 0.000 0.458 235 A N 1.053 123.838 122.820 -0.058 0.000 1.969 235 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 235 A C 2.080 179.584 177.584 -0.133 0.000 1.169 235 A CA 1.074 53.142 52.037 0.052 0.000 0.635 235 A CB -0.333 18.822 19.000 0.258 0.000 0.810 235 A HN 0.147 nan 8.150 nan 0.000 0.445 236 R N -1.692 118.570 120.500 -0.398 0.000 2.115 236 R HA -0.167 4.172 4.340 -0.000 0.000 0.230 236 R C 1.955 178.006 176.300 -0.414 0.000 1.111 236 R CA 1.592 57.365 56.100 -0.544 0.000 0.976 236 R CB -0.277 29.396 30.300 -1.046 0.000 0.870 236 R HN 0.798 nan 8.270 nan 0.000 0.445 237 W N 0.584 121.789 121.300 -0.159 0.000 2.441 237 W HA 0.012 4.671 4.660 -0.001 0.000 0.302 237 W C 1.957 178.305 176.519 -0.285 0.000 1.191 237 W CA 0.060 57.322 57.345 -0.138 0.000 1.327 237 W CB -0.323 29.073 29.460 -0.106 0.000 1.128 237 W HN -0.033 nan 8.180 nan 0.000 0.522 238 L N -1.110 119.955 121.223 -0.262 0.000 2.046 238 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 238 L C 1.311 177.781 176.870 -0.667 0.000 1.077 238 L CA 1.409 55.859 54.840 -0.649 0.000 0.747 238 L CB -0.493 40.838 42.059 -1.214 0.000 0.896 238 L HN 0.016 nan 8.230 nan 0.000 0.432 239 F N -1.913 117.994 119.950 -0.072 0.000 2.683 239 F HA 0.239 4.766 4.527 -0.000 0.000 0.306 239 F C 0.744 176.483 175.800 -0.102 0.000 1.102 239 F CA -0.550 57.400 58.000 -0.084 0.000 1.244 239 F CB -0.026 38.928 39.000 -0.076 0.000 1.029 239 F HN 0.007 nan 8.300 nan 0.000 0.545 240 N N 1.801 120.497 118.700 -0.006 0.000 2.738 240 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 240 N C -0.564 174.922 175.510 -0.040 0.000 1.047 240 N CA 0.581 53.619 53.050 -0.019 0.000 0.707 240 N CB -0.847 37.646 38.487 0.011 0.000 0.937 240 N HN 0.393 nan 8.380 nan 0.000 0.545 241 A N -0.139 122.623 122.820 -0.096 0.000 2.312 241 A HA 0.710 5.030 4.320 -0.000 0.000 0.326 241 A C 0.671 178.135 177.584 -0.199 0.000 1.172 241 A CA 0.125 52.085 52.037 -0.130 0.000 0.821 241 A CB 0.935 19.853 19.000 -0.136 0.000 1.166 241 A HN 0.709 nan 8.150 nan 0.000 0.493 242 S N 1.193 116.809 115.700 -0.140 0.000 2.686 242 S HA 0.570 5.040 4.470 -0.000 0.000 0.270 242 S C 1.333 175.853 174.600 -0.133 0.000 1.194 242 S CA -0.022 58.107 58.200 -0.119 0.000 0.990 242 S CB 1.064 64.234 63.200 -0.051 0.000 1.029 242 S HN 1.657 nan 8.310 nan 0.000 0.560 243 A N 1.216 124.001 122.820 -0.059 0.000 1.940 243 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 243 A C 2.367 179.965 177.584 0.022 0.000 1.176 243 A CA 2.075 54.123 52.037 0.019 0.000 0.631 243 A CB -1.615 17.435 19.000 0.084 0.000 0.814 243 A HN 1.321 nan 8.150 nan 0.000 0.446 244 S N -0.974 114.725 115.700 -0.001 0.000 2.489 244 S HA -0.061 4.408 4.470 -0.000 0.000 0.228 244 S C 1.446 176.030 174.600 -0.027 0.000 0.995 244 S CA 0.908 59.106 58.200 -0.004 0.000 0.934 244 S CB -0.240 62.957 63.200 -0.005 0.000 0.771 244 S HN 0.688 nan 8.310 nan 0.000 0.522 245 Q N 0.119 119.887 119.800 -0.053 0.000 2.280 245 Q HA 0.345 4.685 4.340 -0.000 0.000 0.201 245 Q C -0.455 175.489 176.000 -0.093 0.000 0.890 245 Q CA 0.080 55.836 55.803 -0.078 0.000 0.947 245 Q CB 0.204 28.888 28.738 -0.090 0.000 1.081 245 Q HN 0.466 nan 8.270 nan 0.000 0.502 246 M N 0.582 120.141 119.600 -0.069 0.000 2.436 246 M HA 0.420 4.899 4.480 -0.000 0.000 0.331 246 M C -0.620 175.701 176.300 0.036 0.000 1.135 246 M CA -0.146 55.123 55.300 -0.052 0.000 0.987 246 M CB 1.892 34.419 32.600 -0.122 0.000 1.687 246 M HN -0.036 nan 8.290 nan 0.000 0.445 247 E N 0.976 121.196 120.200 0.033 0.000 2.367 247 E HA 0.724 5.073 4.350 -0.000 0.000 0.273 247 E C -1.502 175.138 176.600 0.065 0.000 0.903 247 E CA -0.840 55.585 56.400 0.042 0.000 0.764 247 E CB 3.263 32.959 29.700 -0.008 0.000 1.252 247 E HN 0.368 nan 8.360 nan 0.000 0.446 248 V N 2.775 122.724 119.914 0.058 0.000 2.588 248 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 248 V C -0.644 175.471 176.094 0.036 0.000 1.042 248 V CA -0.711 61.622 62.300 0.055 0.000 0.877 248 V CB 1.673 33.531 31.823 0.058 0.000 0.996 248 V HN 0.515 nan 8.190 nan 0.000 0.425 249 L N 4.790 126.046 121.223 0.055 0.000 2.464 249 L HA 0.585 4.924 4.340 -0.000 0.000 0.266 249 L C -0.817 176.128 176.870 0.125 0.000 0.965 249 L CA -0.525 54.371 54.840 0.093 0.000 0.833 249 L CB 2.304 44.434 42.059 0.119 0.000 1.296 249 L HN 0.547 nan 8.230 nan 0.000 0.405 250 I N 3.350 123.993 120.570 0.122 0.000 2.471 250 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 250 I C -0.036 176.209 176.117 0.213 0.000 1.079 250 I CA 0.049 61.422 61.300 0.122 0.000 1.398 250 I CB 0.488 38.539 38.000 0.085 0.000 1.403 250 I HN 0.551 nan 8.210 nan 0.000 0.530 251 H N 8.373 127.476 119.070 0.055 0.000 2.866 251 H HA 0.262 4.818 4.556 -0.001 0.000 0.287 251 H C -2.209 173.096 175.328 -0.038 0.000 1.106 251 H CA -2.056 53.959 56.048 -0.055 0.000 1.396 251 H CB 1.783 31.538 29.762 -0.013 0.000 1.469 251 H HN 0.342 nan 8.280 nan 0.000 0.500 252 P HA -0.169 nan 4.420 nan 0.000 0.216 252 P C 1.016 178.184 177.300 -0.220 0.000 1.150 252 P CA 1.120 64.168 63.100 -0.088 0.000 0.837 252 P CB 0.385 32.068 31.700 -0.028 0.000 0.786 253 Q N -1.338 118.199 119.800 -0.437 0.000 2.378 253 Q HA 0.082 4.422 4.340 -0.000 0.000 0.205 253 Q C 0.887 176.628 176.000 -0.432 0.000 0.954 253 Q CA 0.611 56.195 55.803 -0.364 0.000 0.901 253 Q CB -0.678 27.944 28.738 -0.193 0.000 0.981 253 Q HN 0.003 nan 8.270 nan 0.000 0.483 254 S N -1.445 113.869 115.700 -0.643 0.000 3.587 254 S HA -0.160 4.310 4.470 -0.000 0.000 0.337 254 S C 0.890 175.469 174.600 -0.034 0.000 1.119 254 S CA 0.556 58.605 58.200 -0.253 0.000 0.976 254 S CB -1.772 61.316 63.200 -0.185 0.000 0.922 254 S HN 0.264 nan 8.310 nan 0.000 0.503 255 V N -0.087 119.822 119.914 -0.008 0.000 2.374 255 V HA 0.158 4.278 4.120 -0.000 0.000 0.241 255 V C 1.228 177.409 176.094 0.144 0.000 1.034 255 V CA 1.091 63.457 62.300 0.110 0.000 1.037 255 V CB -0.090 31.782 31.823 0.081 0.000 0.682 255 V HN 0.585 nan 8.190 nan 0.000 0.463 256 I N 0.713 121.526 120.570 0.405 0.000 2.496 256 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 256 I C 1.152 177.560 176.117 0.486 0.000 1.080 256 I CA 0.015 61.493 61.300 0.297 0.000 1.404 256 I CB 0.821 38.984 38.000 0.272 0.000 1.403 256 I HN 0.305 nan 8.210 nan 0.000 0.539 257 H N 3.034 122.217 119.070 0.189 0.000 2.639 257 H HA 0.394 4.949 4.556 -0.001 0.000 0.267 257 H C 0.022 175.405 175.328 0.091 0.000 0.958 257 H CA -0.222 55.920 56.048 0.156 0.000 1.221 257 H CB 0.694 30.540 29.762 0.140 0.000 1.446 257 H HN 0.555 nan 8.280 nan 0.000 0.512 258 S N -0.883 114.930 115.700 0.189 0.000 2.719 258 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 258 S C -1.305 173.315 174.600 0.034 0.000 0.964 258 S CA -0.802 57.448 58.200 0.083 0.000 0.944 258 S CB 0.870 64.073 63.200 0.005 0.000 1.199 258 S HN 0.114 nan 8.310 nan 0.000 0.461 259 M N 1.005 120.595 119.600 -0.017 0.000 2.664 259 M HA 0.758 5.238 4.480 -0.000 0.000 0.279 259 M C -1.554 174.685 176.300 -0.102 0.000 1.275 259 M CA -0.956 54.321 55.300 -0.040 0.000 0.829 259 M CB 2.070 34.651 32.600 -0.032 0.000 1.727 259 M HN 0.336 nan 8.290 nan 0.000 0.459 260 V N 1.269 121.123 119.914 -0.100 0.000 2.569 260 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 260 V C -0.485 175.491 176.094 -0.198 0.000 1.044 260 V CA -0.707 61.467 62.300 -0.210 0.000 0.874 260 V CB 1.981 33.635 31.823 -0.282 0.000 1.002 260 V HN 0.731 nan 8.190 nan 0.000 0.424 261 R N 2.764 123.120 120.500 -0.239 0.000 2.539 261 R HA 0.559 4.898 4.340 -0.000 0.000 0.275 261 R C -1.397 174.711 176.300 -0.319 0.000 1.077 261 R CA -0.136 55.865 56.100 -0.165 0.000 1.097 261 R CB 0.978 31.201 30.300 -0.129 0.000 1.018 261 R HN 0.622 nan 8.270 nan 0.000 0.483 262 Y N -0.274 119.991 120.300 -0.058 0.000 2.602 262 Y HA 0.083 4.633 4.550 -0.000 0.000 0.342 262 Y C 1.299 177.174 175.900 -0.040 0.000 1.029 262 Y CA -0.644 57.427 58.100 -0.049 0.000 1.080 262 Y CB 1.683 40.115 38.460 -0.046 0.000 1.284 262 Y HN 0.535 nan 8.280 nan 0.000 0.485 263 Q N 0.440 120.325 119.800 0.142 0.000 2.135 263 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 263 Q C 0.759 176.789 176.000 0.049 0.000 0.981 263 Q CA 2.094 57.934 55.803 0.063 0.000 0.856 263 Q CB 0.017 28.787 28.738 0.053 0.000 0.902 263 Q HN 0.859 nan 8.270 nan 0.000 0.425 264 D N -2.443 117.992 120.400 0.059 0.000 2.349 264 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 264 D C 1.025 177.335 176.300 0.017 0.000 1.029 264 D CA 0.920 54.934 54.000 0.024 0.000 0.879 264 D CB 0.246 41.049 40.800 0.005 0.000 0.906 264 D HN 0.358 nan 8.370 nan 0.000 0.528 265 G N -0.896 107.923 108.800 0.032 0.000 2.231 265 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 265 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 265 G C 0.383 175.298 174.900 0.025 0.000 0.996 265 G CA -0.001 45.108 45.100 0.015 0.000 0.645 265 G HN 0.360 nan 8.290 nan 0.000 0.498 266 S N -0.146 115.585 115.700 0.051 0.000 2.562 266 S HA 0.489 4.959 4.470 -0.000 0.000 0.281 266 S C 0.241 174.920 174.600 0.130 0.000 1.333 266 S CA 0.256 58.486 58.200 0.049 0.000 1.052 266 S CB 1.869 65.053 63.200 -0.028 0.000 0.884 266 S HN 0.878 nan 8.310 nan 0.000 0.506 267 V N 4.957 124.917 119.914 0.077 0.000 2.447 267 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 267 V C -0.360 175.777 176.094 0.072 0.000 1.021 267 V CA -0.551 61.797 62.300 0.080 0.000 0.850 267 V CB 1.043 32.860 31.823 -0.011 0.000 1.005 267 V HN 0.695 nan 8.190 nan 0.000 0.426 268 L N 4.180 125.488 121.223 0.143 0.000 2.312 268 L HA 0.900 5.239 4.340 -0.000 0.000 0.281 268 L C 0.380 177.282 176.870 0.054 0.000 1.070 268 L CA -0.164 54.730 54.840 0.091 0.000 0.805 268 L CB 1.544 43.687 42.059 0.141 0.000 1.174 268 L HN 0.748 nan 8.230 nan 0.000 0.434 269 A N 2.941 125.782 122.820 0.035 0.000 2.539 269 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 269 A C -1.380 176.223 177.584 0.032 0.000 1.073 269 A CA -0.565 51.491 52.037 0.031 0.000 0.700 269 A CB 2.221 21.243 19.000 0.036 0.000 1.296 269 A HN 0.588 nan 8.150 nan 0.000 0.405 270 Q N 0.746 120.562 119.800 0.027 0.000 2.282 270 Q HA 0.698 5.038 4.340 -0.000 0.000 0.260 270 Q C -1.921 174.027 176.000 -0.087 0.000 0.964 270 Q CA -0.369 55.435 55.803 0.002 0.000 0.880 270 Q CB 1.421 30.173 28.738 0.024 0.000 1.286 270 Q HN 0.638 nan 8.270 nan 0.000 0.445 271 L N 1.071 122.220 121.223 -0.124 0.000 2.303 271 L HA 0.928 5.268 4.340 -0.000 0.000 0.256 271 L C 0.099 176.804 176.870 -0.276 0.000 1.034 271 L CA -0.266 54.439 54.840 -0.226 0.000 0.832 271 L CB 2.319 44.397 42.059 0.031 0.000 1.403 271 L HN 0.831 nan 8.230 nan 0.000 0.419 272 G N -0.676 107.930 108.800 -0.324 0.000 2.356 272 G HA2 0.188 4.148 3.960 -0.000 0.000 0.300 272 G HA3 0.188 4.148 3.960 -0.000 0.000 0.300 272 G C -1.613 173.222 174.900 -0.109 0.000 1.331 272 G CA -0.945 44.050 45.100 -0.175 0.000 0.905 272 G HN 0.333 nan 8.290 nan 0.000 0.587 273 E N 0.996 121.149 120.200 -0.078 0.000 2.442 273 E HA 0.175 4.524 4.350 -0.000 0.000 0.262 273 E C -1.930 174.604 176.600 -0.109 0.000 1.004 273 E CA -0.774 55.556 56.400 -0.117 0.000 0.928 273 E CB 1.081 30.708 29.700 -0.121 0.000 0.937 273 E HN 0.244 nan 8.360 nan 0.000 0.446 274 P HA 0.121 nan 4.420 nan 0.000 0.263 274 P C -0.749 175.935 177.300 -1.026 0.000 1.601 274 P CA 0.275 62.650 63.100 -1.209 0.000 1.161 274 P CB 0.235 30.949 31.700 -1.642 0.000 1.730 275 D N 3.687 123.911 120.400 -0.293 0.000 2.861 275 D HA 0.132 4.772 4.640 -0.000 0.000 0.216 275 D C 0.915 177.369 176.300 0.257 0.000 1.323 275 D CA -0.364 53.667 54.000 0.052 0.000 0.917 275 D CB 1.494 42.279 40.800 -0.025 0.000 1.582 275 D HN -0.108 nan 8.370 nan 0.000 0.576 276 M N 2.544 122.324 119.600 0.300 0.000 2.557 276 M HA 0.036 4.516 4.480 -0.000 0.000 0.259 276 M C 1.704 178.066 176.300 0.103 0.000 1.086 276 M CA 0.733 56.142 55.300 0.182 0.000 1.096 276 M CB -0.539 32.118 32.600 0.094 0.000 1.424 276 M HN 0.357 nan 8.290 nan 0.000 0.488 277 R N -0.647 119.907 120.500 0.090 0.000 2.127 277 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 277 R C 2.183 178.524 176.300 0.067 0.000 1.134 277 R CA 1.728 57.864 56.100 0.060 0.000 0.975 277 R CB -0.628 29.699 30.300 0.045 0.000 0.865 277 R HN 0.316 nan 8.270 nan 0.000 0.447 278 T N 1.265 115.877 114.554 0.095 0.000 2.668 278 T HA -0.071 4.279 4.350 -0.000 0.000 0.262 278 T C -1.046 173.738 174.700 0.140 0.000 1.045 278 T CA 1.443 63.612 62.100 0.116 0.000 1.152 278 T CB -0.832 68.118 68.868 0.137 0.000 0.864 278 T HN 0.244 nan 8.240 nan 0.000 0.419 279 P HA 0.047 nan 4.420 nan 0.000 0.218 279 P C 1.496 178.852 177.300 0.093 0.000 1.149 279 P CA 0.972 64.138 63.100 0.110 0.000 0.817 279 P CB -0.232 31.508 31.700 0.067 0.000 0.785 280 I N 0.408 121.011 120.570 0.055 0.000 2.179 280 I HA -0.214 3.955 4.170 -0.000 0.000 0.242 280 I C 2.580 178.702 176.117 0.008 0.000 1.088 280 I CA 1.609 62.914 61.300 0.008 0.000 1.357 280 I CB -0.823 37.167 38.000 -0.018 0.000 1.051 280 I HN -0.093 nan 8.210 nan 0.000 0.409 281 A N -0.283 122.559 122.820 0.037 0.000 2.015 281 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 281 A C 2.288 179.936 177.584 0.106 0.000 1.163 281 A CA 1.457 53.518 52.037 0.040 0.000 0.646 281 A CB -0.964 18.077 19.000 0.068 0.000 0.806 281 A HN 0.558 nan 8.150 nan 0.000 0.448 282 H N 1.129 120.240 119.070 0.068 0.000 2.321 282 H HA -0.142 4.414 4.556 -0.001 0.000 0.300 282 H C 2.199 177.606 175.328 0.132 0.000 1.087 282 H CA 2.519 58.637 56.048 0.118 0.000 1.319 282 H CB -0.414 29.415 29.762 0.112 0.000 1.379 282 H HN 0.539 nan 8.280 nan 0.000 0.501 283 T N -1.474 113.184 114.554 0.174 0.000 2.857 283 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 283 T C 2.375 177.114 174.700 0.065 0.000 1.048 283 T CA 1.298 63.437 62.100 0.066 0.000 1.139 283 T CB -0.445 68.410 68.868 -0.021 0.000 0.874 283 T HN 0.241 nan 8.240 nan 0.000 0.455 284 M N 0.980 120.588 119.600 0.014 0.000 2.229 284 M HA 0.183 4.663 4.480 -0.000 0.000 0.264 284 M C 2.644 179.092 176.300 0.246 0.000 1.063 284 M CA 1.588 56.876 55.300 -0.021 0.000 1.114 284 M CB -0.226 32.107 32.600 -0.444 0.000 1.387 284 M HN 0.513 nan 8.290 nan 0.000 0.420 285 A N -1.277 121.676 122.820 0.221 0.000 2.197 285 A HA 0.013 4.333 4.320 -0.000 0.000 0.210 285 A C 0.407 178.065 177.584 0.124 0.000 1.180 285 A CA -0.524 51.639 52.037 0.210 0.000 0.846 285 A CB -0.406 18.681 19.000 0.144 0.000 0.884 285 A HN 0.608 nan 8.150 nan 0.000 0.487 286 W N 2.715 123.955 121.300 -0.099 0.000 2.314 286 W HA 0.182 4.842 4.660 -0.001 0.000 0.339 286 W C -1.796 174.720 176.519 -0.005 0.000 1.293 286 W CA -0.441 56.825 57.345 -0.132 0.000 1.288 286 W CB 0.778 30.118 29.460 -0.199 0.000 1.186 286 W HN 0.100 nan 8.180 nan 0.000 0.566 287 P HA 0.057 nan 4.420 nan 0.000 0.257 287 P C -0.860 176.271 177.300 -0.282 0.000 1.325 287 P CA 0.425 63.019 63.100 -0.842 0.000 0.850 287 P CB 0.077 31.194 31.700 -0.971 0.000 1.324 288 N N 0.354 118.955 118.700 -0.166 0.000 2.431 288 N HA 0.371 5.110 4.740 -0.000 0.000 0.289 288 N C 0.200 175.689 175.510 -0.036 0.000 1.277 288 N CA -0.622 52.376 53.050 -0.088 0.000 0.972 288 N CB 0.672 39.102 38.487 -0.095 0.000 1.143 288 N HN -0.219 nan 8.380 nan 0.000 0.578 289 R N 0.280 120.768 120.500 -0.019 0.000 2.795 289 R HA 0.621 4.960 4.340 -0.000 0.000 0.275 289 R C -1.176 175.133 176.300 0.015 0.000 0.981 289 R CA -0.751 55.362 56.100 0.022 0.000 0.917 289 R CB 1.607 31.935 30.300 0.047 0.000 1.202 289 R HN 0.492 nan 8.270 nan 0.000 0.469 290 V N -1.308 118.644 119.914 0.064 0.000 3.160 290 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 290 V C -0.378 175.781 176.094 0.107 0.000 1.181 290 V CA -1.267 61.088 62.300 0.091 0.000 1.047 290 V CB 2.162 34.084 31.823 0.165 0.000 1.068 290 V HN 0.761 nan 8.190 nan 0.000 0.441 291 N N 0.985 119.756 118.700 0.118 0.000 2.518 291 N HA 0.350 5.090 4.740 -0.000 0.000 0.266 291 N C 0.857 176.400 175.510 0.055 0.000 1.196 291 N CA 0.604 53.698 53.050 0.073 0.000 0.947 291 N CB 1.611 40.141 38.487 0.072 0.000 1.098 291 N HN 1.006 nan 8.380 nan 0.000 0.450 292 S N 1.454 117.140 115.700 -0.025 0.000 2.540 292 S HA 0.304 4.774 4.470 -0.000 0.000 0.222 292 S C 1.326 175.763 174.600 -0.272 0.000 1.008 292 S CA 0.257 58.423 58.200 -0.058 0.000 0.939 292 S CB 0.087 63.290 63.200 0.005 0.000 0.865 292 S HN 0.960 nan 8.310 nan 0.000 0.499 293 G N 0.877 109.418 108.800 -0.432 0.000 2.234 293 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 293 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 293 G C 0.058 174.844 174.900 -0.190 0.000 0.997 293 G CA -0.085 44.675 45.100 -0.566 0.000 0.623 293 G HN 0.728 nan 8.290 nan 0.000 0.514 294 V N 2.916 122.764 119.914 -0.109 0.000 2.572 294 V HA 0.451 4.570 4.120 -0.000 0.000 0.291 294 V C 0.915 176.985 176.094 -0.040 0.000 1.039 294 V CA 0.367 62.637 62.300 -0.050 0.000 1.055 294 V CB 1.148 32.960 31.823 -0.019 0.000 0.969 294 V HN 0.666 nan 8.190 nan 0.000 0.482 295 K N 6.404 126.783 120.400 -0.034 0.000 2.138 295 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 295 K C -2.616 173.971 176.600 -0.023 0.000 1.015 295 K CA -1.808 54.465 56.287 -0.024 0.000 0.917 295 K CB -0.692 31.795 32.500 -0.022 0.000 1.021 295 K HN 0.344 nan 8.250 nan 0.000 0.485 296 P HA -0.008 nan 4.420 nan 0.000 0.268 296 P C -0.570 176.708 177.300 -0.037 0.000 1.204 296 P CA -0.377 62.722 63.100 -0.001 0.000 0.768 296 P CB 0.419 32.134 31.700 0.026 0.000 0.842 297 L N 3.699 124.876 121.223 -0.077 0.000 2.530 297 L HA 0.038 4.377 4.340 -0.000 0.000 0.273 297 L C 0.283 177.011 176.870 -0.237 0.000 1.141 297 L CA 0.402 55.109 54.840 -0.221 0.000 0.905 297 L CB -0.098 41.732 42.059 -0.382 0.000 1.202 297 L HN 0.396 nan 8.230 nan 0.000 0.473 298 D N 4.794 125.087 120.400 -0.179 0.000 2.344 298 D HA -0.004 4.636 4.640 -0.000 0.000 0.253 298 D C 0.793 177.015 176.300 -0.130 0.000 1.255 298 D CA -0.062 53.892 54.000 -0.078 0.000 0.894 298 D CB 0.549 41.322 40.800 -0.045 0.000 1.067 298 D HN 0.386 nan 8.370 nan 0.000 0.492 299 F N 1.402 121.347 119.950 -0.009 0.000 2.407 299 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 299 F C 2.510 178.306 175.800 -0.006 0.000 1.097 299 F CA 0.275 58.270 58.000 -0.007 0.000 1.422 299 F CB 0.116 39.114 39.000 -0.004 0.000 1.067 299 F HN 0.455 nan 8.300 nan 0.000 0.539 300 C N -0.018 119.368 119.300 0.143 0.000 2.562 300 C HA 0.012 4.471 4.460 -0.000 0.000 0.266 300 C C 1.457 176.468 174.990 0.035 0.000 1.382 300 C CA 0.307 59.373 59.018 0.081 0.000 1.742 300 C CB -1.235 26.544 27.740 0.065 0.000 1.812 300 C HN 0.211 nan 8.230 nan 0.000 0.559 301 K N 0.734 121.138 120.400 0.007 0.000 3.010 301 K HA 0.396 4.716 4.320 -0.000 0.000 0.211 301 K C -0.509 176.067 176.600 -0.040 0.000 1.146 301 K CA 0.100 56.377 56.287 -0.017 0.000 1.070 301 K CB 0.446 32.929 32.500 -0.028 0.000 0.908 301 K HN 0.416 nan 8.250 nan 0.000 0.463 302 L N 0.611 121.819 121.223 -0.025 0.000 2.322 302 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 302 L C 0.278 177.138 176.870 -0.017 0.000 1.012 302 L CA -0.858 53.958 54.840 -0.041 0.000 0.815 302 L CB 1.908 43.944 42.059 -0.038 0.000 1.295 302 L HN 0.063 nan 8.230 nan 0.000 0.438 303 S N 0.710 116.394 115.700 -0.027 0.000 2.601 303 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 303 S C 0.163 174.765 174.600 0.004 0.000 1.305 303 S CA -0.789 57.402 58.200 -0.015 0.000 1.022 303 S CB 1.437 64.619 63.200 -0.029 0.000 0.940 303 S HN 0.662 nan 8.310 nan 0.000 0.525 304 A N 2.535 125.360 122.820 0.009 0.000 2.546 304 A HA 0.274 4.593 4.320 -0.000 0.000 0.243 304 A C 0.043 177.628 177.584 0.002 0.000 1.063 304 A CA -0.177 51.870 52.037 0.017 0.000 0.757 304 A CB -0.485 18.524 19.000 0.016 0.000 0.991 304 A HN 0.784 nan 8.150 nan 0.000 0.503 305 L N 3.520 124.742 121.223 -0.003 0.000 2.278 305 L HA 0.374 4.714 4.340 -0.000 0.000 0.287 305 L C 0.807 177.521 176.870 -0.259 0.000 1.072 305 L CA -0.331 54.456 54.840 -0.089 0.000 0.819 305 L CB 0.519 42.519 42.059 -0.098 0.000 1.176 305 L HN 0.886 nan 8.230 nan 0.000 0.435 306 T N -0.772 113.585 114.554 -0.329 0.000 2.950 306 T HA 0.779 5.129 4.350 -0.000 0.000 0.288 306 T C -0.563 173.750 174.700 -0.644 0.000 1.035 306 T CA -0.678 61.243 62.100 -0.298 0.000 1.028 306 T CB 1.750 70.577 68.868 -0.068 0.000 1.109 306 T HN 0.184 nan 8.240 nan 0.000 0.514 307 F N -0.369 119.606 119.950 0.041 0.000 2.599 307 F HA 0.816 5.342 4.527 -0.001 0.000 0.311 307 F C 0.094 175.917 175.800 0.038 0.000 1.076 307 F CA -1.061 56.962 58.000 0.039 0.000 0.937 307 F CB 2.325 41.316 39.000 -0.014 0.000 1.282 307 F HN 1.049 nan 8.300 nan 0.000 0.460 308 A N 0.838 123.788 122.820 0.217 0.000 2.594 308 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 308 A C -1.541 176.101 177.584 0.097 0.000 1.071 308 A CA -0.673 51.441 52.037 0.129 0.000 0.685 308 A CB 1.043 20.103 19.000 0.101 0.000 1.285 308 A HN 1.187 nan 8.150 nan 0.000 0.405 309 A N 1.680 124.532 122.820 0.053 0.000 2.354 309 A HA 0.733 5.053 4.320 -0.000 0.000 0.269 309 A C -2.412 175.173 177.584 0.001 0.000 1.109 309 A CA -1.217 50.826 52.037 0.010 0.000 0.800 309 A CB -0.570 18.415 19.000 -0.024 0.000 1.045 309 A HN 0.549 nan 8.150 nan 0.000 0.489 310 P HA 0.284 nan 4.420 nan 0.000 0.275 310 P C -1.121 176.129 177.300 -0.083 0.000 1.227 310 P CA -0.158 62.944 63.100 0.002 0.000 0.781 310 P CB 0.729 32.410 31.700 -0.030 0.000 0.906 311 D N 1.361 121.817 120.400 0.094 0.000 2.329 311 D HA 0.111 4.751 4.640 -0.000 0.000 0.232 311 D C 0.371 176.751 176.300 0.134 0.000 1.088 311 D CA -0.490 53.518 54.000 0.014 0.000 0.835 311 D CB 0.394 41.212 40.800 0.031 0.000 1.078 311 D HN 0.357 nan 8.370 nan 0.000 0.495 312 Y N 1.543 121.892 120.300 0.082 0.000 2.421 312 Y HA -0.117 4.433 4.550 -0.000 0.000 0.292 312 Y C 1.676 177.589 175.900 0.022 0.000 1.136 312 Y CA 0.020 58.159 58.100 0.065 0.000 1.255 312 Y CB 0.479 38.956 38.460 0.029 0.000 0.991 312 Y HN 0.400 nan 8.280 nan 0.000 0.552 313 D N 0.186 120.665 120.400 0.130 0.000 2.149 313 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 313 D C 2.052 178.332 176.300 -0.033 0.000 0.972 313 D CA 0.911 54.934 54.000 0.039 0.000 0.835 313 D CB -0.180 40.628 40.800 0.013 0.000 0.966 313 D HN 0.322 nan 8.370 nan 0.000 0.476 314 R N -0.392 120.042 120.500 -0.109 0.000 2.115 314 R HA -0.083 4.256 4.340 -0.000 0.000 0.226 314 R C 0.263 176.276 176.300 -0.479 0.000 1.100 314 R CA 0.813 56.690 56.100 -0.371 0.000 0.980 314 R CB 0.177 30.109 30.300 -0.613 0.000 0.875 314 R HN 0.166 nan 8.270 nan 0.000 0.445 315 Y N -0.110 120.254 120.300 0.106 0.000 2.511 315 Y HA 0.330 4.879 4.550 -0.000 0.000 0.356 315 Y C -1.832 174.112 175.900 0.075 0.000 1.002 315 Y CA -2.230 55.929 58.100 0.098 0.000 1.127 315 Y CB 1.689 40.224 38.460 0.125 0.000 1.137 315 Y HN 0.101 nan 8.280 nan 0.000 0.652 316 P HA -0.198 nan 4.420 nan 0.000 0.218 316 P C 1.255 178.539 177.300 -0.027 0.000 1.146 316 P CA 1.448 64.558 63.100 0.018 0.000 0.813 316 P CB 0.339 32.023 31.700 -0.027 0.000 0.778 317 C N -0.880 118.420 119.300 -0.000 0.000 2.446 317 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 317 C C 2.768 177.730 174.990 -0.046 0.000 1.275 317 C CA 0.375 59.374 59.018 -0.033 0.000 1.727 317 C CB -1.958 25.766 27.740 -0.026 0.000 2.010 317 C HN 0.161 nan 8.230 nan 0.000 0.486 318 L N 1.877 123.099 121.223 -0.002 0.000 2.021 318 L HA -0.204 4.135 4.340 -0.000 0.000 0.215 318 L C 2.479 179.214 176.870 -0.224 0.000 1.074 318 L CA 2.082 56.896 54.840 -0.043 0.000 0.760 318 L CB -0.853 41.268 42.059 0.104 0.000 0.889 318 L HN 0.337 nan 8.230 nan 0.000 0.433 319 K N -0.848 119.306 120.400 -0.410 0.000 2.026 319 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 319 K C 2.195 178.604 176.600 -0.319 0.000 1.048 319 K CA 1.763 57.665 56.287 -0.642 0.000 0.929 319 K CB -0.266 31.804 32.500 -0.717 0.000 0.713 319 K HN 0.400 nan 8.250 nan 0.000 0.439 320 L N 0.412 121.518 121.223 -0.196 0.000 2.012 320 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 320 L C 2.605 179.427 176.870 -0.081 0.000 1.073 320 L CA 1.526 56.297 54.840 -0.115 0.000 0.748 320 L CB -0.481 41.531 42.059 -0.079 0.000 0.891 320 L HN 0.333 nan 8.230 nan 0.000 0.431 321 A N -0.828 121.945 122.820 -0.078 0.000 1.929 321 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 321 A C 2.248 179.824 177.584 -0.013 0.000 1.176 321 A CA 1.313 53.341 52.037 -0.016 0.000 0.628 321 A CB -0.360 18.639 19.000 -0.001 0.000 0.816 321 A HN 0.330 nan 8.150 nan 0.000 0.444 322 M N -0.764 118.738 119.600 -0.164 0.000 2.175 322 M HA -0.127 4.352 4.480 -0.000 0.000 0.264 322 M C 1.877 178.140 176.300 -0.060 0.000 1.063 322 M CA 1.462 56.600 55.300 -0.270 0.000 1.119 322 M CB -0.273 32.025 32.600 -0.504 0.000 1.377 322 M HN 0.460 nan 8.290 nan 0.000 0.415 323 E N 0.116 120.272 120.200 -0.073 0.000 2.216 323 E HA -0.033 4.316 4.350 -0.000 0.000 0.192 323 E C 2.004 178.625 176.600 0.035 0.000 0.988 323 E CA 0.755 57.144 56.400 -0.019 0.000 0.834 323 E CB -0.018 29.642 29.700 -0.066 0.000 0.772 323 E HN 0.469 nan 8.360 nan 0.000 0.479 324 A N 0.758 123.607 122.820 0.047 0.000 2.015 324 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 324 A C 1.839 179.491 177.584 0.113 0.000 1.163 324 A CA 0.685 52.760 52.037 0.064 0.000 0.646 324 A CB -0.537 18.499 19.000 0.059 0.000 0.806 324 A HN 0.284 nan 8.150 nan 0.000 0.448 325 F N 0.546 120.525 119.950 0.049 0.000 2.186 325 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 325 F C 2.259 178.086 175.800 0.045 0.000 1.090 325 F CA 1.914 59.958 58.000 0.074 0.000 1.307 325 F CB 0.019 39.090 39.000 0.118 0.000 1.019 325 F HN 0.302 nan 8.300 nan 0.000 0.489 326 E N -0.415 119.893 120.200 0.180 0.000 2.208 326 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 326 E C 1.968 178.569 176.600 0.001 0.000 0.988 326 E CA 0.894 57.345 56.400 0.085 0.000 0.828 326 E CB -0.039 29.716 29.700 0.091 0.000 0.763 326 E HN 0.596 nan 8.360 nan 0.000 0.478 327 Q N -0.716 119.083 119.800 -0.002 0.000 2.389 327 Q HA 0.094 4.434 4.340 -0.000 0.000 0.204 327 Q C 0.685 176.661 176.000 -0.040 0.000 0.944 327 Q CA 0.484 56.277 55.803 -0.015 0.000 0.908 327 Q CB 0.819 29.555 28.738 -0.004 0.000 1.002 327 Q HN 0.232 nan 8.270 nan 0.000 0.493 328 G N 0.201 108.951 108.800 -0.084 0.000 2.434 328 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.671 328 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.671 328 G C -0.371 174.488 174.900 -0.069 0.000 1.280 328 G CA -0.214 44.828 45.100 -0.098 0.000 0.975 328 G HN 0.064 nan 8.290 nan 0.000 0.510 329 Q N -0.328 119.448 119.800 -0.040 0.000 2.245 329 Q HA 0.342 4.682 4.340 -0.000 0.000 0.201 329 Q C 2.826 178.821 176.000 -0.008 0.000 0.955 329 Q CA 2.972 58.769 55.803 -0.010 0.000 0.870 329 Q CB -0.507 28.222 28.738 -0.015 0.000 0.945 329 Q HN 1.398 nan 8.270 nan 0.000 0.461 330 A N 0.023 122.836 122.820 -0.013 0.000 1.898 330 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 330 A C 2.217 179.799 177.584 -0.004 0.000 1.181 330 A CA 1.637 53.668 52.037 -0.009 0.000 0.620 330 A CB -0.947 18.047 19.000 -0.011 0.000 0.819 330 A HN 0.451 nan 8.150 nan 0.000 0.442 331 A N -1.084 121.734 122.820 -0.003 0.000 1.929 331 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 331 A C 2.282 179.875 177.584 0.016 0.000 1.176 331 A CA 2.111 54.149 52.037 0.003 0.000 0.628 331 A CB -1.105 17.895 19.000 0.000 0.000 0.816 331 A HN 0.410 nan 8.150 nan 0.000 0.444 332 T N -0.254 114.317 114.554 0.029 0.000 2.737 332 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 332 T C 2.019 176.743 174.700 0.041 0.000 1.038 332 T CA 1.946 64.082 62.100 0.061 0.000 1.144 332 T CB -0.528 68.403 68.868 0.106 0.000 0.866 332 T HN 0.508 nan 8.240 nan 0.000 0.434 333 T N 1.893 116.460 114.554 0.022 0.000 2.746 333 T HA -0.015 4.334 4.350 -0.000 0.000 0.267 333 T C 2.361 177.064 174.700 0.005 0.000 1.039 333 T CA 1.163 63.267 62.100 0.007 0.000 1.142 333 T CB -0.476 68.388 68.868 -0.005 0.000 0.866 333 T HN 0.426 nan 8.240 nan 0.000 0.444 334 A N 1.063 123.886 122.820 0.004 0.000 1.930 334 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 334 A C 2.198 179.783 177.584 0.003 0.000 1.175 334 A CA 1.064 53.102 52.037 0.001 0.000 0.627 334 A CB -0.681 18.318 19.000 -0.001 0.000 0.815 334 A HN 0.395 nan 8.150 nan 0.000 0.443 335 L N 0.821 122.049 121.223 0.008 0.000 2.005 335 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 335 L C 2.028 178.902 176.870 0.006 0.000 1.072 335 L CA 2.692 57.535 54.840 0.006 0.000 0.744 335 L CB -1.170 40.898 42.059 0.014 0.000 0.895 335 L HN 0.539 nan 8.230 nan 0.000 0.433 336 N N -0.355 118.353 118.700 0.014 0.000 2.094 336 N HA -0.205 4.534 4.740 -0.000 0.000 0.191 336 N C 1.775 177.287 175.510 0.004 0.000 1.023 336 N CA 1.846 54.902 53.050 0.010 0.000 0.857 336 N CB -0.268 38.225 38.487 0.010 0.000 1.013 336 N HN 0.497 nan 8.380 nan 0.000 0.426 337 A N 0.265 123.086 122.820 0.002 0.000 1.877 337 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 337 A C 2.398 179.983 177.584 0.002 0.000 1.186 337 A CA 1.877 53.915 52.037 0.001 0.000 0.620 337 A CB -1.384 17.616 19.000 -0.000 0.000 0.822 337 A HN 0.484 nan 8.150 nan 0.000 0.443 338 A N 0.284 123.105 122.820 0.000 0.000 1.908 338 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 338 A C 1.954 179.537 177.584 -0.001 0.000 1.181 338 A CA 2.209 54.245 52.037 -0.002 0.000 0.627 338 A CB -0.811 18.185 19.000 -0.007 0.000 0.818 338 A HN 0.676 nan 8.150 nan 0.000 0.445 339 N N -0.313 118.385 118.700 -0.003 0.000 2.244 339 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 339 N C 1.627 177.144 175.510 0.011 0.000 1.016 339 N CA 1.634 54.681 53.050 -0.004 0.000 0.866 339 N CB -0.237 38.246 38.487 -0.007 0.000 0.980 339 N HN 0.621 nan 8.380 nan 0.000 0.430 340 E N -0.261 119.946 120.200 0.013 0.000 2.077 340 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 340 E C 1.596 178.213 176.600 0.028 0.000 0.989 340 E CA 0.864 57.276 56.400 0.020 0.000 0.800 340 E CB 0.004 29.712 29.700 0.013 0.000 0.746 340 E HN 0.438 nan 8.360 nan 0.000 0.452 341 I N 1.240 121.823 120.570 0.022 0.000 2.286 341 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 341 I C 2.710 178.851 176.117 0.039 0.000 1.104 341 I CA 1.563 62.878 61.300 0.026 0.000 1.397 341 I CB -1.519 36.491 38.000 0.017 0.000 1.072 341 I HN 0.217 nan 8.210 nan 0.000 0.417 342 T N -1.209 113.365 114.554 0.034 0.000 2.896 342 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 342 T C 2.004 176.760 174.700 0.094 0.000 1.050 342 T CA 0.743 62.870 62.100 0.044 0.000 1.140 342 T CB -0.900 67.971 68.868 0.004 0.000 0.877 342 T HN 0.084 nan 8.240 nan 0.000 0.457 343 V N 2.220 122.189 119.914 0.091 0.000 2.343 343 V HA -0.065 4.054 4.120 -0.000 0.000 0.247 343 V C 3.236 179.442 176.094 0.187 0.000 1.051 343 V CA 1.564 63.964 62.300 0.167 0.000 1.036 343 V CB -1.403 30.493 31.823 0.121 0.000 0.654 343 V HN 0.664 nan 8.190 nan 0.000 0.451 344 A N 0.088 122.973 122.820 0.109 0.000 1.902 344 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 344 A C 2.427 180.058 177.584 0.078 0.000 1.181 344 A CA 2.105 54.188 52.037 0.078 0.000 0.623 344 A CB -0.763 18.267 19.000 0.049 0.000 0.818 344 A HN 0.568 nan 8.150 nan 0.000 0.443 345 A N -1.171 121.706 122.820 0.094 0.000 1.933 345 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 345 A C 2.028 179.692 177.584 0.134 0.000 1.175 345 A CA 1.618 53.709 52.037 0.090 0.000 0.628 345 A CB -0.687 18.363 19.000 0.083 0.000 0.814 345 A HN 0.752 nan 8.150 nan 0.000 0.444 346 F N 0.657 120.632 119.950 0.041 0.000 2.146 346 F HA -0.078 4.449 4.527 -0.001 0.000 0.298 346 F C 1.745 177.590 175.800 0.076 0.000 1.096 346 F CA 1.528 59.569 58.000 0.067 0.000 1.275 346 F CB -0.383 38.674 39.000 0.094 0.000 1.008 346 F HN 0.123 nan 8.300 nan 0.000 0.480 347 L N 0.005 121.133 121.223 -0.158 0.000 2.217 347 L HA -0.051 4.288 4.340 -0.000 0.000 0.211 347 L C 2.406 179.171 176.870 -0.176 0.000 1.107 347 L CA 0.945 55.627 54.840 -0.263 0.000 0.783 347 L CB -0.926 41.096 42.059 -0.061 0.000 0.919 347 L HN 0.246 nan 8.230 nan 0.000 0.442 348 A N -1.141 121.627 122.820 -0.086 0.000 2.278 348 A HA 0.018 4.338 4.320 -0.000 0.000 0.212 348 A C 0.925 178.476 177.584 -0.055 0.000 1.213 348 A CA -0.138 51.868 52.037 -0.053 0.000 0.840 348 A CB -0.223 18.768 19.000 -0.014 0.000 0.866 348 A HN 0.500 nan 8.150 nan 0.000 0.489 349 Q N -1.223 118.521 119.800 -0.094 0.000 2.468 349 Q HA -0.262 4.078 4.340 -0.000 0.000 0.289 349 Q C 0.662 176.663 176.000 0.001 0.000 1.299 349 Q CA 1.039 56.806 55.803 -0.060 0.000 0.838 349 Q CB -1.591 27.108 28.738 -0.064 0.000 1.195 349 Q HN 0.866 nan 8.270 nan 0.000 0.456 350 Q N -0.478 119.339 119.800 0.029 0.000 2.349 350 Q HA 0.226 4.566 4.340 -0.000 0.000 0.209 350 Q C 1.128 177.168 176.000 0.067 0.000 0.920 350 Q CA 1.039 56.867 55.803 0.042 0.000 0.901 350 Q CB 0.639 29.400 28.738 0.038 0.000 1.021 350 Q HN 0.668 nan 8.270 nan 0.000 0.519 351 I N -2.599 118.041 120.570 0.116 0.000 3.145 351 I HA 0.510 4.680 4.170 -0.000 0.000 0.313 351 I C -0.783 175.482 176.117 0.246 0.000 1.122 351 I CA -1.404 59.978 61.300 0.137 0.000 0.987 351 I CB 2.052 40.117 38.000 0.107 0.000 1.236 351 I HN -0.180 nan 8.210 nan 0.000 0.453 352 R N 0.934 121.548 120.500 0.189 0.000 2.583 352 R HA 0.265 4.605 4.340 -0.000 0.000 0.268 352 R C 0.452 176.847 176.300 0.158 0.000 1.101 352 R CA -0.443 55.799 56.100 0.238 0.000 1.180 352 R CB 0.618 30.991 30.300 0.122 0.000 1.128 352 R HN 0.719 nan 8.270 nan 0.000 0.568 353 F N 1.473 121.354 119.950 -0.115 0.000 2.102 353 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 353 F C 2.204 177.793 175.800 -0.352 0.000 1.105 353 F CA 2.260 59.883 58.000 -0.629 0.000 1.239 353 F CB -0.352 38.357 39.000 -0.484 0.000 0.991 353 F HN 0.610 nan 8.300 nan 0.000 0.474 354 T N -3.023 111.410 114.554 -0.201 0.000 3.085 354 T HA -0.070 4.279 4.350 -0.000 0.000 0.263 354 T C 1.357 175.943 174.700 -0.191 0.000 1.127 354 T CA 0.991 62.951 62.100 -0.232 0.000 1.103 354 T CB -0.534 68.293 68.868 -0.069 0.000 0.921 354 T HN 0.170 nan 8.240 nan 0.000 0.510 355 D N 1.348 121.665 120.400 -0.138 0.000 2.264 355 D HA 0.092 4.731 4.640 -0.000 0.000 0.208 355 D C 1.844 178.072 176.300 -0.120 0.000 0.966 355 D CA 0.339 54.287 54.000 -0.087 0.000 0.864 355 D CB -0.323 40.465 40.800 -0.019 0.000 0.933 355 D HN 0.450 nan 8.370 nan 0.000 0.499 356 I N 0.967 121.407 120.570 -0.217 0.000 2.163 356 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 356 I C 2.345 178.361 176.117 -0.168 0.000 1.085 356 I CA 1.339 62.514 61.300 -0.208 0.000 1.347 356 I CB -0.175 37.615 38.000 -0.350 0.000 1.044 356 I HN -0.030 nan 8.210 nan 0.000 0.408 357 A N 0.253 122.954 122.820 -0.199 0.000 1.970 357 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 357 A C 2.476 180.004 177.584 -0.094 0.000 1.170 357 A CA 1.291 53.245 52.037 -0.137 0.000 0.645 357 A CB -0.581 18.334 19.000 -0.141 0.000 0.816 357 A HN 0.410 nan 8.150 nan 0.000 0.447 358 A N 0.122 122.888 122.820 -0.089 0.000 1.855 358 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 358 A C 2.089 179.644 177.584 -0.047 0.000 1.191 358 A CA 1.397 53.398 52.037 -0.060 0.000 0.613 358 A CB -0.636 18.333 19.000 -0.051 0.000 0.829 358 A HN 0.432 nan 8.150 nan 0.000 0.442 359 L N -0.237 120.958 121.223 -0.046 0.000 2.141 359 L HA -0.175 4.164 4.340 -0.000 0.000 0.209 359 L C 2.188 179.039 176.870 -0.032 0.000 1.094 359 L CA 1.015 55.836 54.840 -0.032 0.000 0.763 359 L CB -0.729 41.317 42.059 -0.023 0.000 0.908 359 L HN 0.374 nan 8.230 nan 0.000 0.437 360 N N 0.422 119.096 118.700 -0.043 0.000 2.106 360 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 360 N C 1.775 177.264 175.510 -0.034 0.000 1.029 360 N CA 1.055 54.082 53.050 -0.038 0.000 0.848 360 N CB -0.379 38.078 38.487 -0.049 0.000 1.007 360 N HN 0.168 nan 8.380 nan 0.000 0.423 361 L N 0.458 121.657 121.223 -0.040 0.000 2.046 361 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 361 L C 2.303 179.157 176.870 -0.027 0.000 1.077 361 L CA 1.505 56.323 54.840 -0.036 0.000 0.747 361 L CB -0.854 41.181 42.059 -0.040 0.000 0.896 361 L HN 0.058 nan 8.230 nan 0.000 0.432 362 S N -1.328 114.357 115.700 -0.025 0.000 2.348 362 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 362 S C 1.963 176.554 174.600 -0.015 0.000 1.033 362 S CA 1.519 59.708 58.200 -0.019 0.000 1.010 362 S CB -0.427 62.763 63.200 -0.017 0.000 0.891 362 S HN 0.325 nan 8.310 nan 0.000 0.442 363 V N 2.432 122.337 119.914 -0.015 0.000 2.324 363 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 363 V C 2.407 178.495 176.094 -0.011 0.000 1.060 363 V CA 1.894 64.187 62.300 -0.011 0.000 1.042 363 V CB -0.711 31.106 31.823 -0.010 0.000 0.650 363 V HN 0.487 nan 8.190 nan 0.000 0.450 364 L N -0.263 120.952 121.223 -0.013 0.000 2.042 364 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 364 L C 2.661 179.524 176.870 -0.011 0.000 1.076 364 L CA 1.991 56.824 54.840 -0.012 0.000 0.749 364 L CB -0.518 41.532 42.059 -0.015 0.000 0.893 364 L HN 0.404 nan 8.230 nan 0.000 0.432 365 E N 0.731 120.924 120.200 -0.013 0.000 2.072 365 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 365 E C 1.996 178.591 176.600 -0.009 0.000 0.985 365 E CA 1.334 57.727 56.400 -0.011 0.000 0.801 365 E CB 0.072 29.764 29.700 -0.012 0.000 0.750 365 E HN 0.269 nan 8.360 nan 0.000 0.452 366 K N -0.367 120.027 120.400 -0.009 0.000 2.432 366 K HA 0.017 4.336 4.320 -0.000 0.000 0.196 366 K C 0.159 176.755 176.600 -0.006 0.000 1.038 366 K CA 0.190 56.472 56.287 -0.007 0.000 0.986 366 K CB 0.029 32.526 32.500 -0.007 0.000 0.782 366 K HN 0.208 nan 8.250 nan 0.000 0.485 367 M N 1.857 121.453 119.600 -0.007 0.000 2.188 367 M HA 0.099 4.579 4.480 -0.000 0.000 0.354 367 M C -0.739 175.557 176.300 -0.006 0.000 1.342 367 M CA -0.087 55.209 55.300 -0.006 0.000 1.117 367 M CB 0.462 33.058 32.600 -0.006 0.000 1.670 367 M HN -0.105 nan 8.290 nan 0.000 0.466 368 D N 4.310 124.706 120.400 -0.006 0.000 2.402 368 D HA 0.632 5.271 4.640 -0.000 0.000 0.252 368 D C -1.459 174.837 176.300 -0.006 0.000 1.294 368 D CA -0.083 53.913 54.000 -0.006 0.000 0.948 368 D CB 0.991 41.788 40.800 -0.006 0.000 1.202 368 D HN 0.577 nan 8.370 nan 0.000 0.561 369 M N 1.631 121.227 119.600 -0.007 0.000 2.520 369 M HA 0.427 4.907 4.480 -0.000 0.000 0.280 369 M C -0.973 175.322 176.300 -0.008 0.000 1.232 369 M CA -0.647 54.649 55.300 -0.007 0.000 0.892 369 M CB 2.378 34.973 32.600 -0.007 0.000 1.728 369 M HN 0.089 nan 8.290 nan 0.000 0.475 370 R N 1.483 121.979 120.500 -0.008 0.000 2.679 370 R HA 0.204 4.544 4.340 -0.000 0.000 0.269 370 R C -0.602 175.692 176.300 -0.010 0.000 1.076 370 R CA -0.454 55.641 56.100 -0.008 0.000 1.160 370 R CB 0.579 30.874 30.300 -0.008 0.000 1.054 370 R HN 0.538 nan 8.270 nan 0.000 0.507 371 E N 3.067 123.261 120.200 -0.011 0.000 2.417 371 E HA 0.067 4.416 4.350 -0.000 0.000 0.261 371 E C -2.131 174.460 176.600 -0.014 0.000 1.000 371 E CA -1.704 54.688 56.400 -0.013 0.000 0.919 371 E CB 0.220 29.913 29.700 -0.011 0.000 0.955 371 E HN 0.266 nan 8.360 nan 0.000 0.455 372 P HA -0.007 nan 4.420 nan 0.000 0.264 372 P C 0.365 177.652 177.300 -0.023 0.000 1.193 372 P CA 0.172 63.259 63.100 -0.022 0.000 0.763 372 P CB 0.566 32.249 31.700 -0.027 0.000 0.810 373 Q N 0.891 120.679 119.800 -0.020 0.000 2.352 373 Q HA 0.132 4.471 4.340 -0.000 0.000 0.212 373 Q C 0.703 176.688 176.000 -0.024 0.000 0.888 373 Q CA 0.473 56.264 55.803 -0.020 0.000 0.934 373 Q CB 0.008 28.737 28.738 -0.015 0.000 1.093 373 Q HN 0.650 nan 8.270 nan 0.000 0.523 374 C N -4.585 114.699 119.300 -0.026 0.000 3.332 374 C HA 0.554 5.014 4.460 -0.000 0.000 0.329 374 C C 1.824 176.796 174.990 -0.030 0.000 1.434 374 C CA -0.845 58.156 59.018 -0.029 0.000 1.314 374 C CB 0.530 28.255 27.740 -0.026 0.000 1.664 374 C HN -0.058 nan 8.230 nan 0.000 0.457 375 V N 1.523 121.418 119.914 -0.031 0.000 2.407 375 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 375 V C 2.234 178.315 176.094 -0.021 0.000 1.055 375 V CA 2.619 64.903 62.300 -0.027 0.000 1.049 375 V CB -0.639 31.167 31.823 -0.029 0.000 0.662 375 V HN 0.921 nan 8.190 nan 0.000 0.455 376 D N 0.034 120.421 120.400 -0.021 0.000 2.117 376 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 376 D C 1.892 178.182 176.300 -0.016 0.000 0.987 376 D CA 1.466 55.455 54.000 -0.017 0.000 0.829 376 D CB -0.216 40.574 40.800 -0.017 0.000 0.961 376 D HN 0.434 nan 8.370 nan 0.000 0.460 377 D N 0.195 120.584 120.400 -0.018 0.000 2.178 377 D HA -0.093 4.546 4.640 -0.000 0.000 0.201 377 D C 2.294 178.583 176.300 -0.017 0.000 0.980 377 D CA 0.277 54.267 54.000 -0.016 0.000 0.842 377 D CB -0.101 40.689 40.800 -0.017 0.000 0.948 377 D HN 0.084 nan 8.370 nan 0.000 0.472 378 V N 1.098 121.000 119.914 -0.020 0.000 2.343 378 V HA -0.202 3.917 4.120 -0.000 0.000 0.247 378 V C 2.568 178.653 176.094 -0.015 0.000 1.051 378 V CA 1.127 63.414 62.300 -0.020 0.000 1.036 378 V CB -0.363 31.446 31.823 -0.024 0.000 0.654 378 V HN 0.216 nan 8.190 nan 0.000 0.451 379 L N -0.495 120.720 121.223 -0.013 0.000 2.217 379 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 379 L C 2.516 179.380 176.870 -0.009 0.000 1.107 379 L CA 1.058 55.892 54.840 -0.010 0.000 0.783 379 L CB -0.452 41.601 42.059 -0.010 0.000 0.919 379 L HN 0.308 nan 8.230 nan 0.000 0.442 380 S N -0.466 115.228 115.700 -0.010 0.000 2.387 380 S HA -0.107 4.362 4.470 -0.000 0.000 0.226 380 S C 2.021 176.617 174.600 -0.008 0.000 1.026 380 S CA 0.907 59.102 58.200 -0.009 0.000 0.972 380 S CB -0.058 63.136 63.200 -0.010 0.000 0.814 380 S HN 0.155 nan 8.310 nan 0.000 0.477 381 V N 2.074 121.982 119.914 -0.009 0.000 2.453 381 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 381 V C 2.202 178.292 176.094 -0.007 0.000 1.048 381 V CA 1.992 64.287 62.300 -0.008 0.000 1.049 381 V CB -0.709 31.108 31.823 -0.010 0.000 0.672 381 V HN 0.466 nan 8.190 nan 0.000 0.457 382 D N 0.485 120.880 120.400 -0.007 0.000 2.117 382 D HA -0.151 4.488 4.640 -0.000 0.000 0.197 382 D C 2.094 178.392 176.300 -0.004 0.000 0.987 382 D CA 1.492 55.489 54.000 -0.006 0.000 0.829 382 D CB -0.113 40.683 40.800 -0.007 0.000 0.961 382 D HN 0.366 nan 8.370 nan 0.000 0.460 383 A N 0.062 122.879 122.820 -0.005 0.000 1.930 383 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 383 A C 2.156 179.738 177.584 -0.003 0.000 1.175 383 A CA 1.302 53.337 52.037 -0.004 0.000 0.627 383 A CB -0.721 18.277 19.000 -0.004 0.000 0.815 383 A HN 0.354 nan 8.150 nan 0.000 0.443 384 N N -0.009 118.688 118.700 -0.004 0.000 2.300 384 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 384 N C 1.771 177.279 175.510 -0.003 0.000 1.016 384 N CA 1.022 54.070 53.050 -0.004 0.000 0.876 384 N CB -0.064 38.420 38.487 -0.005 0.000 0.979 384 N HN 0.382 nan 8.380 nan 0.000 0.432 385 A N 0.936 123.754 122.820 -0.003 0.000 2.067 385 A HA 0.040 4.359 4.320 -0.000 0.000 0.217 385 A C 2.179 179.763 177.584 -0.001 0.000 1.156 385 A CA 0.392 52.427 52.037 -0.003 0.000 0.683 385 A CB -0.144 18.854 19.000 -0.003 0.000 0.808 385 A HN 0.230 nan 8.150 nan 0.000 0.455 386 R N -0.515 119.985 120.500 -0.000 0.000 2.090 386 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 386 R C 2.081 178.382 176.300 0.002 0.000 1.110 386 R CA 1.325 57.426 56.100 0.002 0.000 0.973 386 R CB -0.193 30.108 30.300 0.002 0.000 0.869 386 R HN 0.663 nan 8.270 nan 0.000 0.440 387 E N 0.148 120.348 120.200 0.001 0.000 2.058 387 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 387 E C 1.923 178.524 176.600 0.001 0.000 0.997 387 E CA 1.465 57.865 56.400 0.001 0.000 0.801 387 E CB 0.155 29.855 29.700 -0.001 0.000 0.746 387 E HN 0.084 nan 8.360 nan 0.000 0.450 388 V N 0.962 120.876 119.914 -0.001 0.000 2.358 388 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 388 V C 2.309 178.403 176.094 -0.001 0.000 1.047 388 V CA 1.740 64.039 62.300 -0.001 0.000 1.035 388 V CB -0.678 31.143 31.823 -0.003 0.000 0.658 388 V HN 0.351 nan 8.190 nan 0.000 0.452 389 A N -0.092 122.729 122.820 0.000 0.000 1.933 389 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 389 A C 2.388 179.975 177.584 0.005 0.000 1.175 389 A CA 1.799 53.837 52.037 0.002 0.000 0.628 389 A CB -0.481 18.521 19.000 0.003 0.000 0.814 389 A HN 0.497 nan 8.150 nan 0.000 0.444 390 R N -0.471 120.033 120.500 0.006 0.000 2.081 390 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 390 R C 2.235 178.539 176.300 0.007 0.000 1.131 390 R CA 1.710 57.815 56.100 0.008 0.000 0.960 390 R CB -0.245 30.059 30.300 0.007 0.000 0.856 390 R HN 0.489 nan 8.270 nan 0.000 0.436 391 K N 0.321 120.724 120.400 0.004 0.000 2.026 391 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 391 K C 2.020 178.622 176.600 0.003 0.000 1.048 391 K CA 1.282 57.571 56.287 0.003 0.000 0.929 391 K CB 0.080 32.581 32.500 0.001 0.000 0.713 391 K HN 0.085 nan 8.250 nan 0.000 0.439 392 E N 0.396 120.597 120.200 0.002 0.000 2.106 392 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 392 E C 2.136 178.739 176.600 0.005 0.000 0.984 392 E CA 0.825 57.226 56.400 0.002 0.000 0.806 392 E CB -0.237 29.462 29.700 -0.002 0.000 0.750 392 E HN 0.072 nan 8.360 nan 0.000 0.458 393 V N 1.308 121.228 119.914 0.009 0.000 2.287 393 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 393 V C 2.422 178.525 176.094 0.016 0.000 1.053 393 V CA 1.825 64.135 62.300 0.017 0.000 1.027 393 V CB -0.429 31.407 31.823 0.022 0.000 0.646 393 V HN 0.238 nan 8.190 nan 0.000 0.447 394 M N -0.971 118.636 119.600 0.012 0.000 2.460 394 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 394 M C 2.105 178.411 176.300 0.009 0.000 1.071 394 M CA 1.367 56.673 55.300 0.011 0.000 1.096 394 M CB -0.229 32.376 32.600 0.009 0.000 1.408 394 M HN 0.199 nan 8.290 nan 0.000 0.463 395 R N -0.247 120.257 120.500 0.007 0.000 2.276 395 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 395 R C 0.754 177.058 176.300 0.007 0.000 1.017 395 R CA 0.598 56.702 56.100 0.005 0.000 1.010 395 R CB 0.038 30.339 30.300 0.003 0.000 0.900 395 R HN 0.361 nan 8.270 nan 0.000 0.469 396 L N 0.069 121.298 121.223 0.011 0.000 3.202 396 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 396 L C -0.148 176.733 176.870 0.019 0.000 1.268 396 L CA -0.519 54.329 54.840 0.014 0.000 1.034 396 L CB 1.042 43.110 42.059 0.014 0.000 1.407 396 L HN -0.020 nan 8.230 nan 0.000 0.581 397 A N -0.379 122.451 122.820 0.017 0.000 2.324 397 A HA 0.753 5.073 4.320 -0.000 0.000 0.330 397 A C 0.248 177.841 177.584 0.015 0.000 1.165 397 A CA -0.232 51.817 52.037 0.019 0.000 0.813 397 A CB 1.132 20.143 19.000 0.018 0.000 1.197 397 A HN 0.140 nan 8.150 nan 0.000 0.484 398 S N 0.000 115.709 115.700 0.015 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.207 58.200 0.012 0.000 1.107 398 S CB 0.000 63.207 63.200 0.012 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517