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 1sc6_1_A DATA FIRST_RESID 7 DATA SEQUENCE EKDKIKFLLV EGVHQKALES LRAAGYTNIE FHKGALDDEQ LKESIRDAHF DATA SEQUENCE IGLRSRTHLT EDVINAAEKL VAIGAFAIGT NQVDLDAAAK RGIPVFNAPF DATA SEQUENCE SNTRSVAELV IGELLLLLRG VPEANAKAHR GVGNXXXXXS FEARGKKLGI DATA SEQUENCE IGYGHIGTQL GILAESLGXY VYFYDIENKL PLGNATQVQH LSDLLNXSDV DATA SEQUENCE VSLHVPENPS TKNXXGAKEI SLXKPGSLLI NASRGTVVDI PALADALASK DATA SEQUENCE HLAGAAIDVX XXXXXXXXDP FTSPLAEFDN VLLTPHIGGS TQEAQENIGL DATA SEQUENCE EVAGKLIKYS DNGSTLSAVN FPEVSLPLHG GRRLXHIHEN RPGVLTALNK DATA SEQUENCE IFAEQGVNIA AQYLQTSAQX GYVVIDIEAD EDVAEKALQA XKAIPGTIRA DATA SEQUENCE RLLY 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.462 176.600 -0.230 0.000 1.382 7 E CA 0.000 56.163 56.400 -0.396 0.000 0.976 7 E CB 0.000 29.363 29.700 -0.561 0.000 0.812 8 K N 0.912 121.293 120.400 -0.030 0.000 2.581 8 K HA -0.142 4.178 4.320 0.000 0.000 0.273 8 K C 0.321 176.952 176.600 0.052 0.000 0.977 8 K CA 0.729 57.030 56.287 0.022 0.000 0.981 8 K CB 0.287 32.819 32.500 0.054 0.000 0.859 8 K HN 0.038 nan 8.250 nan 0.000 0.512 9 D N 0.696 121.122 120.400 0.044 0.000 2.367 9 D HA -0.044 4.597 4.640 0.000 0.000 0.207 9 D C 1.095 177.434 176.300 0.065 0.000 1.034 9 D CA 0.542 54.581 54.000 0.064 0.000 0.861 9 D CB 0.140 40.967 40.800 0.044 0.000 0.943 9 D HN 0.447 nan 8.370 nan 0.000 0.515 10 K N 0.415 120.833 120.400 0.030 0.000 2.569 10 K HA 0.059 4.379 4.320 0.000 0.000 0.193 10 K C 0.276 176.770 176.600 -0.177 0.000 1.026 10 K CA 0.252 56.534 56.287 -0.008 0.000 1.093 10 K CB 0.014 32.523 32.500 0.015 0.000 0.849 10 K HN -0.057 nan 8.250 nan 0.000 0.509 11 I N 2.257 122.751 120.570 -0.127 0.000 2.291 11 I HA 0.207 4.377 4.170 0.000 0.000 0.290 11 I C -0.189 175.926 176.117 -0.004 0.000 1.050 11 I CA -0.681 60.452 61.300 -0.279 0.000 1.245 11 I CB 0.562 38.625 38.000 0.105 0.000 1.405 11 I HN 0.235 nan 8.210 nan 0.000 0.478 12 K N 6.365 126.757 120.400 -0.014 0.000 2.156 12 K HA 0.476 4.796 4.320 0.000 0.000 0.271 12 K C -1.542 175.086 176.600 0.048 0.000 0.995 12 K CA -0.361 56.008 56.287 0.138 0.000 0.890 12 K CB 0.972 33.572 32.500 0.166 0.000 1.073 12 K HN 0.224 nan 8.250 nan 0.000 0.454 13 F N 4.545 124.604 119.950 0.181 0.000 2.427 13 F HA 0.298 4.825 4.527 0.000 0.000 0.348 13 F C -0.426 175.459 175.800 0.142 0.000 1.125 13 F CA -0.996 57.111 58.000 0.179 0.000 0.989 13 F CB 1.381 40.450 39.000 0.114 0.000 1.165 13 F HN 0.342 nan 8.300 nan 0.000 0.442 14 L N 6.012 127.378 121.223 0.238 0.000 2.272 14 L HA 0.631 4.971 4.340 0.000 0.000 0.289 14 L C -1.386 175.561 176.870 0.128 0.000 1.032 14 L CA -0.417 54.508 54.840 0.140 0.000 0.810 14 L CB 0.710 42.795 42.059 0.044 0.000 1.205 14 L HN 0.466 nan 8.230 nan 0.000 0.422 15 L N 6.735 128.015 121.223 0.094 0.000 2.376 15 L HA 0.730 5.070 4.340 0.000 0.000 0.275 15 L C -0.519 176.271 176.870 -0.133 0.000 0.987 15 L CA -0.929 53.916 54.840 0.009 0.000 0.828 15 L CB 1.844 43.967 42.059 0.106 0.000 1.249 15 L HN 0.520 nan 8.230 nan 0.000 0.409 16 V N -0.888 118.921 119.914 -0.174 0.000 3.046 16 V HA 0.605 4.725 4.120 0.000 0.000 0.316 16 V C 0.110 176.084 176.094 -0.200 0.000 1.104 16 V CA -0.573 61.596 62.300 -0.218 0.000 1.006 16 V CB 1.700 33.408 31.823 -0.192 0.000 1.058 16 V HN 0.882 nan 8.190 nan 0.000 0.440 17 E N 0.856 120.943 120.200 -0.189 0.000 3.070 17 E HA -0.132 4.218 4.350 0.000 0.000 0.285 17 E C 0.762 177.283 176.600 -0.132 0.000 0.972 17 E CA 0.677 56.997 56.400 -0.132 0.000 0.915 17 E CB -1.591 28.061 29.700 -0.080 0.000 1.466 17 E HN 2.315 nan 8.360 nan 0.000 0.432 18 G N 0.265 108.906 108.800 -0.265 0.000 2.331 18 G HA2 -0.176 3.785 3.960 0.000 0.000 0.254 18 G HA3 -0.176 3.785 3.960 0.000 0.000 0.254 18 G C 0.381 175.355 174.900 0.123 0.000 0.879 18 G CA 0.200 45.244 45.100 -0.094 0.000 1.287 18 G HN 0.918 nan 8.290 nan 0.000 0.383 19 V N 0.797 120.807 119.914 0.159 0.000 3.003 19 V HA 0.560 4.680 4.120 0.000 0.000 0.305 19 V C 1.301 177.475 176.094 0.132 0.000 1.078 19 V CA -1.122 61.178 62.300 0.001 0.000 1.083 19 V CB 1.350 32.892 31.823 -0.468 0.000 1.039 19 V HN 0.738 nan 8.190 nan 0.000 0.481 20 H N 2.466 121.561 119.070 0.040 0.000 2.972 20 H HA 0.069 4.625 4.556 0.001 0.000 0.343 20 H C 1.054 176.354 175.328 -0.046 0.000 1.054 20 H CA 0.459 56.520 56.048 0.022 0.000 1.412 20 H CB 1.307 31.098 29.762 0.049 0.000 1.385 20 H HN 0.829 nan 8.280 nan 0.000 0.600 21 Q N 3.931 123.594 119.800 -0.228 0.000 2.248 21 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 21 Q C 1.826 177.886 176.000 0.099 0.000 0.984 21 Q CA 1.211 56.930 55.803 -0.140 0.000 0.875 21 Q CB -0.028 28.567 28.738 -0.238 0.000 0.910 21 Q HN 0.488 nan 8.270 nan 0.000 0.433 22 K N 0.736 121.416 120.400 0.466 0.000 2.103 22 K HA -0.098 4.222 4.320 0.000 0.000 0.207 22 K C 1.888 178.540 176.600 0.086 0.000 1.048 22 K CA 1.292 57.684 56.287 0.174 0.000 0.930 22 K CB -0.526 31.958 32.500 -0.027 0.000 0.716 22 K HN 0.220 nan 8.250 nan 0.000 0.444 23 A N 0.058 122.958 122.820 0.134 0.000 1.883 23 A HA -0.157 4.163 4.320 0.000 0.000 0.217 23 A C 2.003 179.594 177.584 0.012 0.000 1.186 23 A CA 1.574 53.684 52.037 0.122 0.000 0.624 23 A CB -0.611 18.527 19.000 0.231 0.000 0.822 23 A HN 0.211 nan 8.150 nan 0.000 0.444 24 L N -0.217 120.983 121.223 -0.039 0.000 2.056 24 L HA -0.153 4.188 4.340 0.000 0.000 0.207 24 L C 2.488 179.309 176.870 -0.083 0.000 1.078 24 L CA 2.169 56.951 54.840 -0.097 0.000 0.749 24 L CB -0.734 41.228 42.059 -0.162 0.000 0.901 24 L HN 0.666 nan 8.230 nan 0.000 0.433 25 E N -0.840 119.326 120.200 -0.057 0.000 2.118 25 E HA -0.280 4.070 4.350 0.000 0.000 0.195 25 E C 2.324 178.897 176.600 -0.046 0.000 0.992 25 E CA 1.527 57.900 56.400 -0.046 0.000 0.804 25 E CB -0.083 29.602 29.700 -0.025 0.000 0.741 25 E HN 0.391 nan 8.360 nan 0.000 0.458 26 S N -0.124 115.552 115.700 -0.040 0.000 2.355 26 S HA -0.084 4.386 4.470 0.000 0.000 0.222 26 S C 2.032 176.594 174.600 -0.063 0.000 1.031 26 S CA 0.933 59.107 58.200 -0.044 0.000 0.993 26 S CB -0.253 62.928 63.200 -0.033 0.000 0.859 26 S HN 0.356 nan 8.310 nan 0.000 0.453 27 L N 1.001 122.159 121.223 -0.109 0.000 1.994 27 L HA -0.120 4.220 4.340 0.000 0.000 0.208 27 L C 2.963 179.791 176.870 -0.069 0.000 1.071 27 L CA 1.596 56.338 54.840 -0.164 0.000 0.745 27 L CB -0.564 41.266 42.059 -0.381 0.000 0.892 27 L HN 0.291 nan 8.230 nan 0.000 0.431 28 R N 0.019 120.474 120.500 -0.076 0.000 2.083 28 R HA -0.173 4.167 4.340 0.000 0.000 0.237 28 R C 2.391 178.655 176.300 -0.059 0.000 1.137 28 R CA 1.456 57.523 56.100 -0.055 0.000 0.951 28 R CB -0.694 29.574 30.300 -0.053 0.000 0.851 28 R HN 0.367 nan 8.270 nan 0.000 0.434 29 A N 1.284 124.072 122.820 -0.054 0.000 2.024 29 A HA -0.115 4.205 4.320 0.000 0.000 0.220 29 A C 2.200 179.746 177.584 -0.064 0.000 1.164 29 A CA 1.742 53.747 52.037 -0.053 0.000 0.643 29 A CB -0.453 18.521 19.000 -0.044 0.000 0.806 29 A HN 0.427 nan 8.150 nan 0.000 0.451 30 A N -2.093 120.692 122.820 -0.058 0.000 2.238 30 A HA 0.422 4.742 4.320 0.000 0.000 0.208 30 A C 1.728 179.177 177.584 -0.225 0.000 1.177 30 A CA 1.155 53.149 52.037 -0.072 0.000 0.804 30 A CB -0.793 18.236 19.000 0.048 0.000 0.823 30 A HN 1.880 nan 8.150 nan 0.000 0.482 31 G N -2.397 106.281 108.800 -0.204 0.000 2.141 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 31 G C -0.223 174.470 174.900 -0.344 0.000 0.984 31 G CA 0.198 45.130 45.100 -0.280 0.000 0.660 31 G HN 0.406 nan 8.290 nan 0.000 0.525 32 Y N 1.756 122.020 120.300 -0.061 0.000 2.717 32 Y HA 0.466 5.016 4.550 0.000 0.000 0.329 32 Y C 1.801 177.663 175.900 -0.064 0.000 1.017 32 Y CA 0.006 58.083 58.100 -0.039 0.000 1.275 32 Y CB 0.982 39.347 38.460 -0.158 0.000 1.109 32 Y HN 0.247 nan 8.280 nan 0.000 0.511 33 T N -2.732 111.891 114.554 0.115 0.000 3.051 33 T HA -0.021 4.329 4.350 0.000 0.000 0.255 33 T C 0.903 175.676 174.700 0.122 0.000 1.085 33 T CA -0.020 62.124 62.100 0.074 0.000 1.109 33 T CB -0.045 68.844 68.868 0.036 0.000 0.921 33 T HN 0.319 nan 8.240 nan 0.000 0.488 34 N N 2.242 121.057 118.700 0.191 0.000 2.484 34 N HA 0.117 4.857 4.740 0.000 0.000 0.295 34 N C -1.018 174.652 175.510 0.266 0.000 1.240 34 N CA 0.059 53.232 53.050 0.205 0.000 1.085 34 N CB -0.857 37.760 38.487 0.217 0.000 1.465 34 N HN 0.583 nan 8.380 nan 0.000 0.496 35 I N 1.095 121.785 120.570 0.199 0.000 2.465 35 I HA 0.224 4.395 4.170 0.000 0.000 0.291 35 I C 0.216 176.458 176.117 0.209 0.000 1.014 35 I CA -0.760 60.674 61.300 0.223 0.000 1.093 35 I CB 2.091 40.178 38.000 0.146 0.000 1.267 35 I HN 0.195 nan 8.210 nan 0.000 0.431 36 E N 6.254 126.600 120.200 0.244 0.000 2.101 36 E HA 0.292 4.643 4.350 0.000 0.000 0.260 36 E C -1.561 175.241 176.600 0.336 0.000 0.897 36 E CA -0.592 55.960 56.400 0.253 0.000 0.744 36 E CB 1.039 30.875 29.700 0.227 0.000 1.140 36 E HN 0.412 nan 8.360 nan 0.000 0.419 37 F N 3.391 123.427 119.950 0.144 0.000 2.379 37 F HA 0.409 4.936 4.527 0.000 0.000 0.332 37 F C -0.846 175.027 175.800 0.122 0.000 1.096 37 F CA -0.240 57.831 58.000 0.118 0.000 1.105 37 F CB 0.901 39.905 39.000 0.007 0.000 1.189 37 F HN 0.497 nan 8.300 nan 0.000 0.515 38 H N 4.039 122.461 119.070 -1.081 0.000 2.877 38 H HA 0.313 4.869 4.556 0.000 0.000 0.347 38 H C 0.380 175.115 175.328 -0.988 0.000 1.042 38 H CA -0.909 54.700 56.048 -0.731 0.000 1.276 38 H CB 1.601 31.137 29.762 -0.378 0.000 1.681 38 H HN 0.404 nan 8.280 nan 0.000 0.521 39 K N 1.517 121.621 120.400 -0.493 0.000 2.152 39 K HA 0.031 4.352 4.320 0.000 0.000 0.206 39 K C 1.048 177.539 176.600 -0.182 0.000 1.048 39 K CA 1.044 57.178 56.287 -0.255 0.000 0.933 39 K CB 0.111 32.572 32.500 -0.065 0.000 0.721 39 K HN 0.670 nan 8.250 nan 0.000 0.447 40 G N -0.693 108.021 108.800 -0.144 0.000 2.949 40 G HA2 0.587 4.547 3.960 0.000 0.000 0.285 40 G HA3 0.587 4.547 3.960 0.000 0.000 0.285 40 G C -1.310 173.535 174.900 -0.091 0.000 1.395 40 G CA -0.291 44.751 45.100 -0.098 0.000 0.901 40 G HN 0.204 nan 8.290 nan 0.000 0.519 41 A N -1.129 121.640 122.820 -0.085 0.000 2.386 41 A HA 0.611 4.932 4.320 0.000 0.000 0.246 41 A C -0.577 176.957 177.584 -0.083 0.000 1.089 41 A CA 0.267 52.245 52.037 -0.098 0.000 0.790 41 A CB 0.230 19.167 19.000 -0.105 0.000 1.042 41 A HN 0.530 nan 8.150 nan 0.000 0.497 42 L N 1.272 122.433 121.223 -0.103 0.000 2.333 42 L HA 0.354 4.694 4.340 0.000 0.000 0.269 42 L C 0.379 177.203 176.870 -0.075 0.000 1.010 42 L CA -0.515 54.274 54.840 -0.085 0.000 0.818 42 L CB 1.515 43.496 42.059 -0.130 0.000 1.306 42 L HN 0.835 nan 8.230 nan 0.000 0.430 43 D N -0.237 120.132 120.400 -0.052 0.000 2.360 43 D HA -0.031 4.609 4.640 0.000 0.000 0.242 43 D C 0.115 176.390 176.300 -0.042 0.000 1.184 43 D CA -0.340 53.634 54.000 -0.043 0.000 0.930 43 D CB 1.052 41.836 40.800 -0.028 0.000 1.161 43 D HN 0.477 nan 8.370 nan 0.000 0.447 44 D N 0.129 120.510 120.400 -0.031 0.000 2.172 44 D HA -0.223 4.418 4.640 0.000 0.000 0.196 44 D C 1.516 177.803 176.300 -0.023 0.000 0.999 44 D CA 1.323 55.309 54.000 -0.023 0.000 0.856 44 D CB 0.110 40.905 40.800 -0.009 0.000 0.934 44 D HN 0.699 nan 8.370 nan 0.000 0.453 45 E N 0.216 120.404 120.200 -0.020 0.000 2.046 45 E HA -0.209 4.141 4.350 0.000 0.000 0.190 45 E C 2.028 178.614 176.600 -0.022 0.000 0.982 45 E CA 0.844 57.234 56.400 -0.017 0.000 0.800 45 E CB 0.123 29.816 29.700 -0.012 0.000 0.756 45 E HN -0.003 nan 8.360 nan 0.000 0.449 46 Q N 0.532 120.316 119.800 -0.027 0.000 2.079 46 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 46 Q C 2.120 178.085 176.000 -0.059 0.000 0.974 46 Q CA 1.155 56.938 55.803 -0.033 0.000 0.840 46 Q CB -0.373 28.348 28.738 -0.029 0.000 0.898 46 Q HN 0.349 nan 8.270 nan 0.000 0.430 47 L N 0.771 121.952 121.223 -0.070 0.000 1.989 47 L HA -0.206 4.135 4.340 0.000 0.000 0.211 47 L C 1.803 178.636 176.870 -0.062 0.000 1.071 47 L CA 2.064 56.855 54.840 -0.083 0.000 0.749 47 L CB -0.544 41.472 42.059 -0.071 0.000 0.890 47 L HN 0.146 nan 8.230 nan 0.000 0.431 48 K N -0.778 119.596 120.400 -0.043 0.000 2.103 48 K HA -0.241 4.079 4.320 0.000 0.000 0.207 48 K C 2.056 178.637 176.600 -0.032 0.000 1.048 48 K CA 1.552 57.819 56.287 -0.035 0.000 0.930 48 K CB -0.196 32.288 32.500 -0.026 0.000 0.716 48 K HN 0.333 nan 8.250 nan 0.000 0.444 49 E N 1.031 121.214 120.200 -0.029 0.000 2.072 49 E HA -0.094 4.256 4.350 0.000 0.000 0.191 49 E C 1.856 178.444 176.600 -0.020 0.000 0.985 49 E CA 1.520 57.908 56.400 -0.019 0.000 0.801 49 E CB 0.030 29.723 29.700 -0.012 0.000 0.750 49 E HN 0.090 nan 8.360 nan 0.000 0.452 50 S N -0.089 115.589 115.700 -0.037 0.000 2.362 50 S HA 0.019 4.489 4.470 0.000 0.000 0.221 50 S C 1.843 176.423 174.600 -0.034 0.000 1.032 50 S CA 0.725 58.902 58.200 -0.038 0.000 0.973 50 S CB -0.192 62.949 63.200 -0.099 0.000 0.849 50 S HN 0.357 nan 8.310 nan 0.000 0.465 51 I N 2.035 122.576 120.570 -0.048 0.000 3.456 51 I HA -0.011 4.159 4.170 0.000 0.000 0.291 51 I C 2.183 178.272 176.117 -0.047 0.000 1.307 51 I CA 0.203 61.475 61.300 -0.046 0.000 1.333 51 I CB -0.117 37.852 38.000 -0.052 0.000 1.032 51 I HN 0.176 nan 8.210 nan 0.000 0.506 52 R N 1.407 121.886 120.500 -0.036 0.000 2.070 52 R HA -0.182 4.158 4.340 0.000 0.000 0.233 52 R C 1.030 177.303 176.300 -0.045 0.000 1.137 52 R CA 2.139 58.217 56.100 -0.037 0.000 0.945 52 R CB -0.065 30.222 30.300 -0.022 0.000 0.845 52 R HN 0.478 nan 8.270 nan 0.000 0.430 53 D N -0.632 119.754 120.400 -0.023 0.000 2.559 53 D HA 0.143 4.784 4.640 0.000 0.000 0.234 53 D C -0.893 175.411 176.300 0.008 0.000 1.226 53 D CA -0.271 53.719 54.000 -0.018 0.000 0.830 53 D CB 0.552 41.367 40.800 0.025 0.000 1.028 53 D HN 0.239 nan 8.370 nan 0.000 0.492 54 A N 0.276 123.080 122.820 -0.026 0.000 2.320 54 A HA 0.376 4.696 4.320 0.000 0.000 0.287 54 A C 0.243 177.765 177.584 -0.104 0.000 1.181 54 A CA -0.439 51.599 52.037 0.001 0.000 0.831 54 A CB 0.419 19.415 19.000 -0.006 0.000 1.102 54 A HN 0.190 nan 8.150 nan 0.000 0.513 55 H N 1.459 120.403 119.070 -0.210 0.000 2.403 55 H HA 0.230 4.786 4.556 0.000 0.000 0.298 55 H C -0.601 174.279 175.328 -0.747 0.000 1.059 55 H CA 1.588 57.380 56.048 -0.426 0.000 1.363 55 H CB 0.046 29.585 29.762 -0.371 0.000 1.410 55 H HN 0.610 nan 8.280 nan 0.000 0.528 56 F N -0.633 119.151 119.950 -0.276 0.000 2.576 56 F HA 0.426 4.953 4.527 0.000 0.000 0.313 56 F C -0.618 175.118 175.800 -0.106 0.000 1.078 56 F CA -1.081 56.753 58.000 -0.277 0.000 0.921 56 F CB 2.447 41.050 39.000 -0.662 0.000 1.232 56 F HN -0.178 nan 8.300 nan 0.000 0.459 57 I N 1.129 121.815 120.570 0.195 0.000 2.582 57 I HA 0.800 4.970 4.170 0.000 0.000 0.292 57 I C -0.984 175.289 176.117 0.260 0.000 1.066 57 I CA -0.390 61.013 61.300 0.171 0.000 1.053 57 I CB 1.919 39.959 38.000 0.066 0.000 1.241 57 I HN 0.668 nan 8.210 nan 0.000 0.421 58 G N 8.060 117.009 108.800 0.248 0.000 2.544 58 G HA2 0.639 4.600 3.960 0.000 0.000 0.313 58 G HA3 0.639 4.600 3.960 0.000 0.000 0.313 58 G C -1.198 173.773 174.900 0.118 0.000 1.316 58 G CA -0.586 44.715 45.100 0.335 0.000 0.944 58 G HN 0.749 nan 8.290 nan 0.000 0.489 59 L N -0.311 121.038 121.223 0.210 0.000 2.251 59 L HA 0.843 5.183 4.340 0.000 0.000 0.244 59 L C -0.148 176.808 176.870 0.143 0.000 1.095 59 L CA -1.558 53.336 54.840 0.090 0.000 0.910 59 L CB 1.773 43.868 42.059 0.060 0.000 1.516 59 L HN 0.489 nan 8.230 nan 0.000 0.429 60 R N -0.505 120.038 120.500 0.072 0.000 2.893 60 R HA 0.410 4.750 4.340 0.000 0.000 0.108 60 R C 1.396 177.733 176.300 0.062 0.000 0.889 60 R CA 0.155 56.307 56.100 0.086 0.000 0.627 60 R CB 0.198 30.530 30.300 0.055 0.000 0.778 60 R HN 0.828 nan 8.270 nan 0.000 0.360 61 S N 0.502 116.228 115.700 0.043 0.000 2.439 61 S HA 0.058 4.528 4.470 0.000 0.000 0.224 61 S C 1.265 175.878 174.600 0.021 0.000 1.029 61 S CA 0.227 58.454 58.200 0.045 0.000 0.946 61 S CB -0.028 63.197 63.200 0.042 0.000 0.797 61 S HN 0.262 nan 8.310 nan 0.000 0.504 62 R N 1.908 122.391 120.500 -0.028 0.000 3.907 62 R HA 0.296 4.637 4.340 0.000 0.000 0.241 62 R C -0.741 175.454 176.300 -0.175 0.000 1.784 62 R CA 0.123 56.161 56.100 -0.104 0.000 1.509 62 R CB -0.344 29.904 30.300 -0.086 0.000 1.275 62 R HN 0.228 nan 8.270 nan 0.000 0.642 63 T N -0.111 114.360 114.554 -0.137 0.000 3.011 63 T HA 0.197 4.548 4.350 0.000 0.000 0.303 63 T C -0.957 173.745 174.700 0.003 0.000 0.997 63 T CA -0.694 61.331 62.100 -0.125 0.000 1.007 63 T CB 1.237 70.073 68.868 -0.054 0.000 1.017 63 T HN 0.312 nan 8.240 nan 0.000 0.443 64 H N 2.533 121.593 119.070 -0.017 0.000 2.787 64 H HA 0.346 4.902 4.556 0.000 0.000 0.275 64 H C -0.365 174.951 175.328 -0.020 0.000 1.183 64 H CA -0.907 55.132 56.048 -0.015 0.000 1.290 64 H CB 0.692 30.445 29.762 -0.015 0.000 1.438 64 H HN 0.164 nan 8.280 nan 0.000 0.487 65 L N 4.755 126.037 121.223 0.098 0.000 2.375 65 L HA 0.080 4.420 4.340 0.000 0.000 0.276 65 L C 0.710 177.591 176.870 0.018 0.000 1.162 65 L CA -0.187 54.675 54.840 0.037 0.000 0.991 65 L CB -0.373 41.696 42.059 0.017 0.000 1.315 65 L HN 0.627 nan 8.230 nan 0.000 0.431 66 T N -1.470 113.094 114.554 0.017 0.000 2.816 66 T HA 0.155 4.505 4.350 0.000 0.000 0.282 66 T C 1.038 175.729 174.700 -0.015 0.000 0.993 66 T CA -0.409 61.689 62.100 -0.004 0.000 0.994 66 T CB 0.894 69.761 68.868 -0.001 0.000 1.025 66 T HN 0.580 nan 8.240 nan 0.000 0.529 67 E N -0.014 120.173 120.200 -0.021 0.000 2.118 67 E HA -0.256 4.094 4.350 0.000 0.000 0.195 67 E C 1.635 178.221 176.600 -0.023 0.000 0.992 67 E CA 1.448 57.833 56.400 -0.025 0.000 0.804 67 E CB -0.112 29.573 29.700 -0.025 0.000 0.741 67 E HN 0.806 nan 8.360 nan 0.000 0.458 68 D N -0.142 120.247 120.400 -0.019 0.000 2.084 68 D HA -0.149 4.491 4.640 0.000 0.000 0.194 68 D C 2.033 178.321 176.300 -0.020 0.000 0.990 68 D CA 1.489 55.478 54.000 -0.018 0.000 0.826 68 D CB 0.037 40.830 40.800 -0.013 0.000 0.971 68 D HN 0.119 nan 8.370 nan 0.000 0.453 69 V N 1.414 121.318 119.914 -0.017 0.000 2.287 69 V HA -0.241 3.880 4.120 0.000 0.000 0.248 69 V C 2.781 178.856 176.094 -0.031 0.000 1.053 69 V CA 1.329 63.616 62.300 -0.021 0.000 1.027 69 V CB -0.475 31.340 31.823 -0.013 0.000 0.646 69 V HN 0.237 nan 8.190 nan 0.000 0.447 70 I N 0.626 121.177 120.570 -0.032 0.000 2.099 70 I HA -0.261 3.909 4.170 0.000 0.000 0.239 70 I C 2.435 178.523 176.117 -0.049 0.000 1.066 70 I CA 1.799 63.073 61.300 -0.044 0.000 1.324 70 I CB -0.592 37.382 38.000 -0.043 0.000 1.037 70 I HN 0.373 nan 8.210 nan 0.000 0.401 71 N N 1.110 119.785 118.700 -0.041 0.000 2.223 71 N HA -0.137 4.603 4.740 0.000 0.000 0.185 71 N C 1.850 177.336 175.510 -0.041 0.000 1.016 71 N CA 1.485 54.511 53.050 -0.041 0.000 0.863 71 N CB -0.365 38.102 38.487 -0.033 0.000 0.983 71 N HN 0.383 nan 8.380 nan 0.000 0.429 72 A N 1.001 123.798 122.820 -0.038 0.000 1.972 72 A HA 0.102 4.422 4.320 0.000 0.000 0.219 72 A C 1.249 178.805 177.584 -0.046 0.000 1.169 72 A CA 1.058 53.073 52.037 -0.036 0.000 0.635 72 A CB -0.480 18.501 19.000 -0.031 0.000 0.810 72 A HN 0.305 nan 8.150 nan 0.000 0.446 73 A N 0.353 123.139 122.820 -0.056 0.000 2.404 73 A HA 0.452 4.772 4.320 0.000 0.000 0.273 73 A C 0.544 178.075 177.584 -0.089 0.000 1.144 73 A CA -0.299 51.693 52.037 -0.074 0.000 0.806 73 A CB 0.181 19.131 19.000 -0.084 0.000 1.080 73 A HN 0.326 nan 8.150 nan 0.000 0.509 74 E N 1.717 121.860 120.200 -0.095 0.000 2.476 74 E HA 0.054 4.404 4.350 0.000 0.000 0.196 74 E C 0.172 176.679 176.600 -0.154 0.000 1.029 74 E CA 0.221 56.559 56.400 -0.102 0.000 0.896 74 E CB 0.467 30.122 29.700 -0.076 0.000 1.012 74 E HN 0.640 nan 8.360 nan 0.000 0.475 75 K N 0.258 120.528 120.400 -0.216 0.000 2.517 75 K HA 0.165 4.485 4.320 0.000 0.000 0.210 75 K C 0.343 176.681 176.600 -0.437 0.000 1.166 75 K CA -0.485 55.575 56.287 -0.379 0.000 1.030 75 K CB 0.778 32.983 32.500 -0.492 0.000 0.974 75 K HN -0.004 nan 8.250 nan 0.000 0.585 76 L N 2.803 123.851 121.223 -0.291 0.000 2.477 76 L HA -0.026 4.314 4.340 0.000 0.000 0.272 76 L C 1.191 177.880 176.870 -0.302 0.000 1.157 76 L CA 0.307 54.975 54.840 -0.287 0.000 0.889 76 L CB 0.883 42.829 42.059 -0.188 0.000 1.158 76 L HN 0.015 nan 8.230 nan 0.000 0.473 77 V N 2.221 121.877 119.914 -0.430 0.000 3.379 77 V HA 0.736 4.856 4.120 0.000 0.000 0.249 77 V C 0.559 176.502 176.094 -0.251 0.000 1.184 77 V CA 0.616 62.722 62.300 -0.322 0.000 1.106 77 V CB -0.088 31.517 31.823 -0.364 0.000 0.826 77 V HN 0.858 nan 8.190 nan 0.000 0.465 78 A N -0.161 122.453 122.820 -0.344 0.000 2.604 78 A HA 0.817 5.137 4.320 0.000 0.000 0.295 78 A C -1.350 176.246 177.584 0.020 0.000 1.067 78 A CA -0.568 51.388 52.037 -0.134 0.000 0.683 78 A CB 1.442 20.537 19.000 0.160 0.000 1.281 78 A HN 0.299 nan 8.150 nan 0.000 0.407 79 I N 1.152 121.731 120.570 0.014 0.000 2.433 79 I HA 0.558 4.728 4.170 0.000 0.000 0.292 79 I C 0.650 176.868 176.117 0.170 0.000 1.001 79 I CA -0.613 60.735 61.300 0.079 0.000 1.119 79 I CB 2.323 40.316 38.000 -0.012 0.000 1.289 79 I HN 0.775 nan 8.210 nan 0.000 0.438 80 G N 4.590 113.542 108.800 0.253 0.000 2.415 80 G HA2 0.607 4.567 3.960 0.000 0.000 0.317 80 G HA3 0.607 4.567 3.960 0.000 0.000 0.317 80 G C -0.432 174.621 174.900 0.255 0.000 1.152 80 G CA -0.407 44.835 45.100 0.236 0.000 0.956 80 G HN 0.731 nan 8.290 nan 0.000 0.458 81 A N 3.056 125.939 122.820 0.105 0.000 2.478 81 A HA 0.565 4.885 4.320 0.000 0.000 0.327 81 A C -0.212 177.421 177.584 0.083 0.000 1.431 81 A CA -0.688 51.427 52.037 0.130 0.000 1.014 81 A CB -0.274 18.757 19.000 0.052 0.000 1.143 81 A HN 0.662 nan 8.150 nan 0.000 0.532 82 F N 2.628 122.607 119.950 0.048 0.000 2.677 82 F HA 0.388 4.915 4.527 0.001 0.000 0.358 82 F C 1.089 176.906 175.800 0.029 0.000 1.266 82 F CA 1.317 59.343 58.000 0.043 0.000 1.262 82 F CB -0.141 38.895 39.000 0.060 0.000 1.684 82 F HN 0.764 nan 8.300 nan 0.000 0.671 83 A N 0.455 123.325 122.820 0.084 0.000 2.361 83 A HA 0.490 4.810 4.320 0.000 0.000 0.297 83 A C -0.009 177.572 177.584 -0.005 0.000 1.036 83 A CA -0.735 51.333 52.037 0.052 0.000 0.589 83 A CB 0.022 19.064 19.000 0.070 0.000 1.418 83 A HN 0.137 nan 8.150 nan 0.000 0.539 84 I N 1.034 121.598 120.570 -0.010 0.000 2.339 84 I HA 0.220 4.390 4.170 0.000 0.000 0.245 84 I C 1.830 177.928 176.117 -0.032 0.000 1.096 84 I CA 1.721 62.996 61.300 -0.041 0.000 1.408 84 I CB -0.596 37.384 38.000 -0.033 0.000 1.092 84 I HN 0.765 nan 8.210 nan 0.000 0.423 85 G N -0.308 108.489 108.800 -0.005 0.000 2.572 85 G HA2 0.436 4.396 3.960 0.000 0.000 0.261 85 G HA3 0.436 4.396 3.960 0.000 0.000 0.261 85 G C 0.278 175.180 174.900 0.004 0.000 1.197 85 G CA 0.430 45.531 45.100 0.000 0.000 0.870 85 G HN 0.304 nan 8.290 nan 0.000 0.548 86 T N -2.255 112.298 114.554 -0.001 0.000 3.541 86 T HA 0.155 4.506 4.350 0.000 0.000 0.309 86 T C 0.932 175.633 174.700 0.000 0.000 0.973 86 T CA -0.503 61.596 62.100 -0.000 0.000 0.993 86 T CB -0.125 68.729 68.868 -0.023 0.000 1.206 86 T HN 0.353 nan 8.240 nan 0.000 0.489 87 N N 2.471 121.176 118.700 0.008 0.000 2.223 87 N HA -0.124 4.617 4.740 0.000 0.000 0.185 87 N C 1.970 177.480 175.510 -0.001 0.000 1.016 87 N CA 1.475 54.525 53.050 0.000 0.000 0.863 87 N CB -0.043 38.449 38.487 0.008 0.000 0.983 87 N HN 0.660 nan 8.380 nan 0.000 0.429 88 Q N 0.781 120.603 119.800 0.037 0.000 2.488 88 Q HA 0.049 4.389 4.340 0.000 0.000 0.211 88 Q C 0.328 176.362 176.000 0.056 0.000 0.967 88 Q CA 0.418 56.271 55.803 0.083 0.000 0.926 88 Q CB -0.412 28.433 28.738 0.177 0.000 0.992 88 Q HN 0.034 nan 8.270 nan 0.000 0.506 89 V N 2.399 122.325 119.914 0.019 0.000 2.513 89 V HA 0.164 4.285 4.120 0.000 0.000 0.299 89 V C -0.522 175.560 176.094 -0.020 0.000 1.035 89 V CA -0.945 61.357 62.300 0.004 0.000 0.889 89 V CB 1.809 33.630 31.823 -0.002 0.000 0.988 89 V HN 0.071 nan 8.190 nan 0.000 0.440 90 D N 3.784 124.169 120.400 -0.024 0.000 2.455 90 D HA 0.117 4.757 4.640 0.000 0.000 0.234 90 D C 0.908 177.185 176.300 -0.039 0.000 1.224 90 D CA -0.172 53.807 54.000 -0.033 0.000 0.999 90 D CB 0.862 41.643 40.800 -0.032 0.000 1.072 90 D HN 0.293 nan 8.370 nan 0.000 0.514 91 L N 3.313 124.511 121.223 -0.042 0.000 1.997 91 L HA -0.216 4.125 4.340 0.000 0.000 0.216 91 L C 1.803 178.646 176.870 -0.044 0.000 1.074 91 L CA 1.733 56.543 54.840 -0.049 0.000 0.763 91 L CB -0.640 41.389 42.059 -0.049 0.000 0.890 91 L HN 0.336 nan 8.230 nan 0.000 0.434 92 D N -0.899 119.476 120.400 -0.041 0.000 2.117 92 D HA -0.147 4.493 4.640 0.000 0.000 0.197 92 D C 2.214 178.492 176.300 -0.037 0.000 0.987 92 D CA 1.368 55.344 54.000 -0.040 0.000 0.829 92 D CB -0.221 40.556 40.800 -0.037 0.000 0.961 92 D HN 0.357 nan 8.370 nan 0.000 0.460 93 A N 0.684 123.482 122.820 -0.036 0.000 1.902 93 A HA -0.026 4.294 4.320 0.000 0.000 0.217 93 A C 2.250 179.812 177.584 -0.037 0.000 1.181 93 A CA 2.059 54.075 52.037 -0.035 0.000 0.623 93 A CB -0.808 18.172 19.000 -0.034 0.000 0.818 93 A HN 0.240 nan 8.150 nan 0.000 0.443 94 A N -0.168 122.627 122.820 -0.042 0.000 1.873 94 A HA 0.213 4.533 4.320 0.000 0.000 0.215 94 A C 2.517 180.090 177.584 -0.019 0.000 1.186 94 A CA 1.951 53.958 52.037 -0.050 0.000 0.616 94 A CB -1.051 17.904 19.000 -0.075 0.000 0.823 94 A HN 1.049 nan 8.150 nan 0.000 0.442 95 A N -0.195 122.624 122.820 -0.000 0.000 1.908 95 A HA -0.164 4.156 4.320 0.000 0.000 0.218 95 A C 2.015 179.596 177.584 -0.005 0.000 1.181 95 A CA 1.832 53.892 52.037 0.038 0.000 0.627 95 A CB -0.366 18.621 19.000 -0.022 0.000 0.818 95 A HN 0.336 nan 8.150 nan 0.000 0.445 96 K N -0.450 119.933 120.400 -0.028 0.000 2.280 96 K HA -0.032 4.288 4.320 0.000 0.000 0.202 96 K C 1.526 178.113 176.600 -0.023 0.000 1.047 96 K CA 0.681 56.947 56.287 -0.034 0.000 0.942 96 K CB -0.187 32.292 32.500 -0.034 0.000 0.739 96 K HN 0.340 nan 8.250 nan 0.000 0.457 97 R N -0.234 120.257 120.500 -0.015 0.000 2.317 97 R HA 0.060 4.401 4.340 0.000 0.000 0.208 97 R C 0.519 176.822 176.300 0.004 0.000 0.914 97 R CA 0.528 56.616 56.100 -0.019 0.000 1.060 97 R CB 0.135 30.412 30.300 -0.039 0.000 1.015 97 R HN 0.351 nan 8.270 nan 0.000 0.498 98 G N 1.976 110.814 108.800 0.064 0.000 2.225 98 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 98 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 98 G C 0.011 174.962 174.900 0.085 0.000 1.060 98 G CA -0.050 45.159 45.100 0.182 0.000 0.833 98 G HN 0.295 nan 8.290 nan 0.000 0.498 99 I N 2.000 122.568 120.570 -0.003 0.000 2.390 99 I HA 0.286 4.457 4.170 0.000 0.000 0.283 99 I C -1.912 173.955 176.117 -0.416 0.000 1.016 99 I CA -2.412 58.752 61.300 -0.226 0.000 1.151 99 I CB 2.059 39.964 38.000 -0.157 0.000 1.293 99 I HN -0.050 nan 8.210 nan 0.000 0.458 100 P HA 0.155 nan 4.420 nan 0.000 0.278 100 P C -0.678 176.139 177.300 -0.805 0.000 1.238 100 P CA -0.201 62.221 63.100 -1.130 0.000 0.794 100 P CB 1.872 32.443 31.700 -1.882 0.000 0.955 101 V N 3.877 123.379 119.914 -0.686 0.000 2.384 101 V HA 0.337 4.458 4.120 0.000 0.000 0.287 101 V C -0.137 175.623 176.094 -0.557 0.000 1.020 101 V CA -0.304 61.726 62.300 -0.450 0.000 0.850 101 V CB 0.356 32.040 31.823 -0.233 0.000 0.987 101 V HN 0.346 nan 8.190 nan 0.000 0.436 102 F N 5.066 124.922 119.950 -0.158 0.000 2.436 102 F HA 0.582 5.110 4.527 0.000 0.000 0.340 102 F C 0.593 176.298 175.800 -0.158 0.000 1.113 102 F CA -0.594 57.311 58.000 -0.158 0.000 1.022 102 F CB 1.603 40.502 39.000 -0.168 0.000 1.128 102 F HN 0.638 nan 8.300 nan 0.000 0.466 103 N N 1.436 120.149 118.700 0.021 0.000 2.906 103 N HA 0.696 5.437 4.740 0.000 0.000 0.327 103 N C -1.357 174.086 175.510 -0.112 0.000 1.344 103 N CA -1.020 51.993 53.050 -0.063 0.000 0.823 103 N CB 1.214 39.658 38.487 -0.072 0.000 1.351 103 N HN 0.487 nan 8.380 nan 0.000 0.604 104 A N 0.183 122.921 122.820 -0.135 0.000 2.838 104 A HA 0.476 4.797 4.320 0.000 0.000 0.337 104 A C -1.833 175.621 177.584 -0.217 0.000 1.383 104 A CA -1.358 50.586 52.037 -0.155 0.000 0.985 104 A CB 0.095 19.026 19.000 -0.115 0.000 1.157 104 A HN 0.556 nan 8.150 nan 0.000 0.497 105 P HA -0.111 nan 4.420 nan 0.000 0.216 105 P C 0.391 177.151 177.300 -0.900 0.000 1.150 105 P CA 1.468 64.135 63.100 -0.722 0.000 0.837 105 P CB 0.009 31.074 31.700 -1.059 0.000 0.786 106 F N -2.551 117.296 119.950 -0.171 0.000 2.683 106 F HA 0.287 4.814 4.527 0.000 0.000 0.306 106 F C 1.870 177.590 175.800 -0.133 0.000 1.102 106 F CA -0.120 57.748 58.000 -0.219 0.000 1.244 106 F CB -0.291 38.449 39.000 -0.434 0.000 1.029 106 F HN -0.266 nan 8.300 nan 0.000 0.545 107 S N 0.210 115.911 115.700 0.001 0.000 2.423 107 S HA -0.107 4.363 4.470 0.000 0.000 0.231 107 S C 1.699 176.305 174.600 0.010 0.000 1.014 107 S CA 0.985 59.187 58.200 0.004 0.000 0.965 107 S CB -0.182 63.007 63.200 -0.018 0.000 0.785 107 S HN 0.356 nan 8.310 nan 0.000 0.495 108 N N 0.924 119.628 118.700 0.006 0.000 2.314 108 N HA 0.107 4.847 4.740 0.000 0.000 0.200 108 N C 1.106 176.632 175.510 0.028 0.000 1.135 108 N CA 0.202 53.261 53.050 0.015 0.000 0.835 108 N CB -0.005 38.489 38.487 0.012 0.000 0.989 108 N HN 0.281 nan 8.380 nan 0.000 0.478 109 T N 0.977 115.557 114.554 0.044 0.000 2.607 109 T HA -0.221 4.129 4.350 0.000 0.000 0.267 109 T C 2.040 176.747 174.700 0.010 0.000 1.049 109 T CA 1.449 63.577 62.100 0.047 0.000 1.162 109 T CB -0.011 68.902 68.868 0.074 0.000 0.863 109 T HN 0.217 nan 8.240 nan 0.000 0.424 110 R N 1.274 121.778 120.500 0.006 0.000 2.091 110 R HA -0.022 4.318 4.340 0.000 0.000 0.238 110 R C 2.602 178.903 176.300 0.001 0.000 1.136 110 R CA 2.090 58.186 56.100 -0.006 0.000 0.959 110 R CB -1.192 29.105 30.300 -0.005 0.000 0.856 110 R HN 0.312 nan 8.270 nan 0.000 0.437 111 S N -0.913 114.793 115.700 0.011 0.000 2.368 111 S HA -0.070 4.400 4.470 0.000 0.000 0.225 111 S C 1.831 176.447 174.600 0.027 0.000 1.030 111 S CA 1.378 59.590 58.200 0.019 0.000 0.999 111 S CB -0.266 62.948 63.200 0.024 0.000 0.844 111 S HN 0.210 nan 8.310 nan 0.000 0.459 112 V N 2.016 121.948 119.914 0.029 0.000 2.358 112 V HA -0.086 4.035 4.120 0.000 0.000 0.246 112 V C 2.851 178.964 176.094 0.031 0.000 1.047 112 V CA 1.648 63.977 62.300 0.048 0.000 1.035 112 V CB -1.354 30.509 31.823 0.067 0.000 0.658 112 V HN 0.597 nan 8.190 nan 0.000 0.452 113 A N -0.446 122.362 122.820 -0.020 0.000 1.908 113 A HA -0.273 4.047 4.320 0.000 0.000 0.218 113 A C 2.197 179.782 177.584 0.002 0.000 1.181 113 A CA 2.043 54.054 52.037 -0.044 0.000 0.627 113 A CB -0.505 18.452 19.000 -0.072 0.000 0.818 113 A HN 0.612 nan 8.150 nan 0.000 0.445 114 E N -0.932 119.274 120.200 0.009 0.000 2.077 114 E HA -0.193 4.157 4.350 0.000 0.000 0.193 114 E C 1.960 178.579 176.600 0.032 0.000 0.989 114 E CA 1.228 57.639 56.400 0.018 0.000 0.800 114 E CB -0.243 29.467 29.700 0.017 0.000 0.746 114 E HN 0.516 nan 8.360 nan 0.000 0.452 115 L N 0.666 121.913 121.223 0.041 0.000 2.046 115 L HA -0.171 4.169 4.340 0.000 0.000 0.208 115 L C 2.194 179.101 176.870 0.061 0.000 1.077 115 L CA 1.395 56.266 54.840 0.051 0.000 0.747 115 L CB -0.368 41.727 42.059 0.059 0.000 0.896 115 L HN -0.057 nan 8.230 nan 0.000 0.432 116 V N -0.177 119.784 119.914 0.078 0.000 2.343 116 V HA -0.303 3.817 4.120 0.000 0.000 0.247 116 V C 2.552 178.689 176.094 0.072 0.000 1.051 116 V CA 1.712 64.070 62.300 0.097 0.000 1.036 116 V CB -0.658 31.256 31.823 0.152 0.000 0.654 116 V HN 0.380 nan 8.190 nan 0.000 0.451 117 I N 1.117 121.721 120.570 0.056 0.000 2.163 117 I HA -0.191 3.980 4.170 0.000 0.000 0.243 117 I C 2.657 178.799 176.117 0.041 0.000 1.085 117 I CA 2.157 63.483 61.300 0.044 0.000 1.347 117 I CB -1.900 36.119 38.000 0.032 0.000 1.044 117 I HN 0.402 nan 8.210 nan 0.000 0.408 118 G N 0.399 109.222 108.800 0.040 0.000 2.418 118 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 118 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 118 G C 1.573 176.497 174.900 0.040 0.000 1.158 118 G CA 0.551 45.673 45.100 0.037 0.000 0.771 118 G HN 0.454 nan 8.290 nan 0.000 0.545 119 E N 0.274 120.500 120.200 0.045 0.000 2.031 119 E HA -0.133 4.217 4.350 0.000 0.000 0.193 119 E C 2.537 179.163 176.600 0.042 0.000 0.994 119 E CA 1.311 57.738 56.400 0.044 0.000 0.800 119 E CB -0.307 29.421 29.700 0.047 0.000 0.752 119 E HN 0.519 nan 8.360 nan 0.000 0.447 120 L N -0.277 120.973 121.223 0.046 0.000 2.083 120 L HA -0.133 4.207 4.340 0.000 0.000 0.209 120 L C 2.131 179.027 176.870 0.043 0.000 1.083 120 L CA 1.580 56.446 54.840 0.043 0.000 0.752 120 L CB -0.710 41.377 42.059 0.048 0.000 0.899 120 L HN 0.021 nan 8.230 nan 0.000 0.433 121 L N -0.610 120.638 121.223 0.042 0.000 2.017 121 L HA -0.177 4.163 4.340 0.000 0.000 0.208 121 L C 2.704 179.600 176.870 0.044 0.000 1.073 121 L CA 1.428 56.293 54.840 0.041 0.000 0.745 121 L CB -0.567 41.513 42.059 0.035 0.000 0.894 121 L HN 0.354 nan 8.230 nan 0.000 0.432 122 L N -0.837 120.411 121.223 0.042 0.000 2.109 122 L HA -0.176 4.164 4.340 0.000 0.000 0.207 122 L C 2.497 179.396 176.870 0.048 0.000 1.086 122 L CA 0.925 55.791 54.840 0.044 0.000 0.760 122 L CB -0.413 41.671 42.059 0.041 0.000 0.910 122 L HN 0.279 nan 8.230 nan 0.000 0.437 123 L N -0.684 120.567 121.223 0.046 0.000 2.056 123 L HA -0.228 4.112 4.340 0.000 0.000 0.207 123 L C 2.503 179.407 176.870 0.057 0.000 1.078 123 L CA 0.650 55.517 54.840 0.045 0.000 0.749 123 L CB -0.403 41.675 42.059 0.033 0.000 0.901 123 L HN 0.208 nan 8.230 nan 0.000 0.433 124 L N -0.253 121.007 121.223 0.063 0.000 2.127 124 L HA -0.167 4.173 4.340 0.000 0.000 0.211 124 L C 2.446 179.395 176.870 0.132 0.000 1.089 124 L CA 1.694 56.590 54.840 0.094 0.000 0.757 124 L CB -0.680 41.432 42.059 0.089 0.000 0.899 124 L HN 0.191 nan 8.230 nan 0.000 0.434 125 R N -0.942 119.612 120.500 0.091 0.000 2.334 125 R HA 0.288 4.628 4.340 0.000 0.000 0.216 125 R C 1.238 177.577 176.300 0.065 0.000 0.905 125 R CA 0.707 56.852 56.100 0.074 0.000 1.064 125 R CB -0.229 30.099 30.300 0.048 0.000 1.046 125 R HN 0.371 nan 8.270 nan 0.000 0.508 126 G N 0.849 109.691 108.800 0.070 0.000 2.143 126 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 126 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 126 G C 0.913 175.846 174.900 0.054 0.000 0.991 126 G CA 0.451 45.589 45.100 0.063 0.000 0.689 126 G HN 0.184 nan 8.290 nan 0.000 0.522 127 V N 0.677 120.621 119.914 0.051 0.000 2.343 127 V HA -0.141 3.980 4.120 0.000 0.000 0.247 127 V C 0.942 177.069 176.094 0.055 0.000 1.051 127 V CA 2.629 64.959 62.300 0.050 0.000 1.036 127 V CB -1.029 30.822 31.823 0.046 0.000 0.654 127 V HN 0.402 nan 8.190 nan 0.000 0.451 128 P HA -0.203 nan 4.420 nan 0.000 0.215 128 P C 1.714 179.050 177.300 0.061 0.000 1.157 128 P CA 1.760 64.893 63.100 0.054 0.000 0.874 128 P CB 0.090 31.821 31.700 0.051 0.000 0.790 129 E N -0.292 119.946 120.200 0.063 0.000 2.031 129 E HA -0.181 4.169 4.350 0.000 0.000 0.193 129 E C 1.988 178.626 176.600 0.063 0.000 0.994 129 E CA 1.381 57.821 56.400 0.066 0.000 0.800 129 E CB -0.772 28.969 29.700 0.068 0.000 0.752 129 E HN 0.037 nan 8.360 nan 0.000 0.447 130 A N 1.325 124.181 122.820 0.059 0.000 1.940 130 A HA -0.262 4.058 4.320 0.000 0.000 0.219 130 A C 2.114 179.742 177.584 0.072 0.000 1.176 130 A CA 1.738 53.808 52.037 0.054 0.000 0.631 130 A CB -0.978 18.048 19.000 0.043 0.000 0.814 130 A HN 0.502 nan 8.150 nan 0.000 0.446 131 N N 0.152 118.906 118.700 0.090 0.000 2.106 131 N HA -0.126 4.614 4.740 0.000 0.000 0.188 131 N C 1.973 177.606 175.510 0.205 0.000 1.029 131 N CA 1.335 54.475 53.050 0.150 0.000 0.848 131 N CB -0.215 38.350 38.487 0.130 0.000 1.007 131 N HN 0.368 nan 8.380 nan 0.000 0.423 132 A N 1.342 124.233 122.820 0.117 0.000 1.902 132 A HA -0.134 4.186 4.320 0.000 0.000 0.217 132 A C 2.193 179.840 177.584 0.105 0.000 1.181 132 A CA 1.286 53.380 52.037 0.095 0.000 0.623 132 A CB -0.395 18.639 19.000 0.056 0.000 0.818 132 A HN 0.340 nan 8.150 nan 0.000 0.443 133 K N -0.413 120.036 120.400 0.082 0.000 2.057 133 K HA -0.022 4.298 4.320 0.000 0.000 0.206 133 K C 2.339 178.975 176.600 0.059 0.000 1.050 133 K CA 1.026 57.350 56.287 0.060 0.000 0.935 133 K CB -0.325 32.201 32.500 0.044 0.000 0.715 133 K HN 0.435 nan 8.250 nan 0.000 0.439 134 A N 1.024 123.881 122.820 0.062 0.000 1.908 134 A HA -0.208 4.113 4.320 0.000 0.000 0.218 134 A C 1.612 179.174 177.584 -0.036 0.000 1.181 134 A CA 1.659 53.697 52.037 0.001 0.000 0.627 134 A CB -0.808 18.176 19.000 -0.026 0.000 0.818 134 A HN 0.331 nan 8.150 nan 0.000 0.445 135 H N -1.109 117.969 119.070 0.012 0.000 2.546 135 H HA 0.101 4.658 4.556 0.000 0.000 0.277 135 H C 2.001 177.335 175.328 0.009 0.000 1.004 135 H CA 0.991 57.046 56.048 0.011 0.000 1.231 135 H CB 0.100 29.870 29.762 0.013 0.000 1.382 135 H HN 0.402 nan 8.280 nan 0.000 0.580 136 R N -1.191 119.369 120.500 0.101 0.000 2.290 136 R HA 0.162 4.502 4.340 0.000 0.000 0.197 136 R C 1.113 177.431 176.300 0.030 0.000 0.913 136 R CA 0.674 56.810 56.100 0.059 0.000 1.040 136 R CB 0.913 31.243 30.300 0.049 0.000 0.992 136 R HN 0.469 nan 8.270 nan 0.000 0.500 137 G N 0.770 109.579 108.800 0.016 0.000 2.279 137 G HA2 -0.265 3.695 3.960 0.000 0.000 0.223 137 G HA3 -0.265 3.695 3.960 0.000 0.000 0.223 137 G C 0.328 175.230 174.900 0.005 0.000 1.015 137 G CA -0.019 45.083 45.100 0.003 0.000 0.621 137 G HN 0.099 nan 8.290 nan 0.000 0.506 138 V N 2.145 122.067 119.914 0.013 0.000 2.788 138 V HA 0.464 4.585 4.120 0.000 0.000 0.307 138 V C 1.568 177.668 176.094 0.011 0.000 1.069 138 V CA 0.709 63.017 62.300 0.013 0.000 1.173 138 V CB 0.981 32.814 31.823 0.017 0.000 0.925 138 V HN 0.865 nan 8.190 nan 0.000 0.492 139 G N 2.916 111.721 108.800 0.009 0.000 2.522 139 G HA2 0.419 4.379 3.960 0.000 0.000 0.304 139 G HA3 0.419 4.379 3.960 0.000 0.000 0.304 139 G C -0.324 174.584 174.900 0.013 0.000 1.210 139 G CA -0.689 44.416 45.100 0.008 0.000 0.960 139 G HN 0.706 nan 8.290 nan 0.000 0.497 147 F N 2.074 122.029 119.950 0.008 0.000 2.581 147 F HA 0.455 4.982 4.527 0.000 0.000 0.311 147 F C 0.331 176.134 175.800 0.006 0.000 1.113 147 F CA -0.780 57.225 58.000 0.008 0.000 0.935 147 F CB 1.656 40.660 39.000 0.008 0.000 1.232 147 F HN 0.488 nan 8.300 nan 0.000 0.445 148 E N 0.822 121.115 120.200 0.155 0.000 2.404 148 E HA 0.343 4.693 4.350 0.000 0.000 0.261 148 E C 0.393 177.049 176.600 0.093 0.000 1.074 148 E CA 0.171 56.625 56.400 0.090 0.000 0.917 148 E CB 1.052 30.784 29.700 0.055 0.000 0.965 148 E HN 0.747 nan 8.360 nan 0.000 0.433 149 A N 3.375 126.226 122.820 0.051 0.000 1.975 149 A HA -0.078 4.242 4.320 0.000 0.000 0.215 149 A C 1.246 178.823 177.584 -0.011 0.000 1.170 149 A CA 0.299 52.353 52.037 0.029 0.000 0.656 149 A CB -0.091 18.921 19.000 0.020 0.000 0.821 149 A HN 0.589 nan 8.150 nan 0.000 0.449 150 R N 0.220 120.708 120.500 -0.021 0.000 2.502 150 R HA 0.223 4.564 4.340 0.000 0.000 0.292 150 R C 0.912 177.162 176.300 -0.082 0.000 0.998 150 R CA 1.173 57.230 56.100 -0.071 0.000 1.056 150 R CB -0.353 29.924 30.300 -0.040 0.000 0.939 150 R HN 0.940 nan 8.270 nan 0.000 0.411 151 G N 2.988 111.650 108.800 -0.230 0.000 2.199 151 G HA2 -0.230 3.731 3.960 0.000 0.000 0.254 151 G HA3 -0.230 3.731 3.960 0.000 0.000 0.254 151 G C -0.216 174.671 174.900 -0.022 0.000 0.982 151 G CA 0.271 45.270 45.100 -0.168 0.000 0.632 151 G HN 0.582 nan 8.290 nan 0.000 0.529 152 K N 0.573 120.949 120.400 -0.041 0.000 2.090 152 K HA 0.534 4.854 4.320 0.000 0.000 0.250 152 K C 0.413 177.087 176.600 0.123 0.000 1.004 152 K CA -0.344 55.977 56.287 0.057 0.000 0.919 152 K CB 0.844 33.362 32.500 0.030 0.000 1.045 152 K HN 0.291 nan 8.250 nan 0.000 0.471 153 K N 1.342 121.845 120.400 0.172 0.000 2.185 153 K HA 0.357 4.678 4.320 0.000 0.000 0.269 153 K C -0.396 176.314 176.600 0.183 0.000 0.987 153 K CA -0.561 55.882 56.287 0.261 0.000 0.865 153 K CB 1.212 33.829 32.500 0.195 0.000 1.090 153 K HN 0.319 nan 8.250 nan 0.000 0.450 154 L N 2.230 123.593 121.223 0.234 0.000 2.296 154 L HA 0.441 4.782 4.340 0.000 0.000 0.286 154 L C -0.237 176.775 176.870 0.236 0.000 1.023 154 L CA -0.380 54.570 54.840 0.183 0.000 0.812 154 L CB 1.314 43.469 42.059 0.160 0.000 1.223 154 L HN 0.770 nan 8.230 nan 0.000 0.421 155 G N 6.427 115.335 108.800 0.180 0.000 2.377 155 G HA2 0.503 4.463 3.960 0.000 0.000 0.316 155 G HA3 0.503 4.463 3.960 0.000 0.000 0.316 155 G C -0.583 174.446 174.900 0.216 0.000 1.115 155 G CA -0.440 44.777 45.100 0.195 0.000 0.952 155 G HN 0.574 nan 8.290 nan 0.000 0.441 156 I N 3.231 123.975 120.570 0.290 0.000 2.312 156 I HA 0.278 4.448 4.170 0.000 0.000 0.290 156 I C -0.121 176.205 176.117 0.348 0.000 1.008 156 I CA -0.511 60.985 61.300 0.326 0.000 1.226 156 I CB 1.673 39.900 38.000 0.379 0.000 1.371 156 I HN 0.252 nan 8.210 nan 0.000 0.468 157 I N 6.263 127.002 120.570 0.281 0.000 2.291 157 I HA 0.427 4.597 4.170 0.000 0.000 0.290 157 I C 0.569 176.840 176.117 0.257 0.000 1.050 157 I CA -0.138 61.336 61.300 0.289 0.000 1.245 157 I CB 0.888 39.016 38.000 0.214 0.000 1.405 157 I HN 0.866 nan 8.210 nan 0.000 0.478 158 G N 5.073 114.029 108.800 0.261 0.000 2.826 158 G HA2 -0.265 3.695 3.960 0.000 0.000 0.623 158 G HA3 -0.265 3.695 3.960 0.000 0.000 0.623 158 G C -0.827 174.192 174.900 0.199 0.000 1.127 158 G CA -0.787 44.432 45.100 0.199 0.000 1.165 158 G HN 0.670 nan 8.290 nan 0.000 0.504 159 Y N 2.763 123.025 120.300 -0.063 0.000 2.832 159 Y HA 0.490 5.041 4.550 0.001 0.000 0.372 159 Y C 1.200 176.944 175.900 -0.260 0.000 1.238 159 Y CA 0.338 58.270 58.100 -0.279 0.000 1.713 159 Y CB -0.143 37.838 38.460 -0.799 0.000 1.809 159 Y HN 0.677 nan 8.280 nan 0.000 0.472 160 G N 0.039 108.681 108.800 -0.263 0.000 3.134 160 G HA2 0.035 3.995 3.960 0.000 0.000 0.158 160 G HA3 0.035 3.995 3.960 0.000 0.000 0.158 160 G C 0.153 174.799 174.900 -0.423 0.000 1.334 160 G CA -0.231 44.680 45.100 -0.316 0.000 1.001 160 G HN 0.538 nan 8.290 nan 0.000 0.600 161 H N -0.470 118.446 119.070 -0.257 0.000 2.265 161 H HA -0.055 4.501 4.556 0.000 0.000 0.295 161 H C 2.538 177.729 175.328 -0.228 0.000 1.084 161 H CA 2.188 58.081 56.048 -0.257 0.000 1.261 161 H CB -0.129 29.508 29.762 -0.209 0.000 1.360 161 H HN 0.230 nan 8.280 nan 0.000 0.487 162 I N -0.284 120.259 120.570 -0.044 0.000 2.193 162 I HA -0.162 4.008 4.170 0.000 0.000 0.240 162 I C 2.810 178.725 176.117 -0.337 0.000 1.084 162 I CA 1.088 62.273 61.300 -0.190 0.000 1.365 162 I CB -0.695 37.170 38.000 -0.226 0.000 1.064 162 I HN 0.389 nan 8.210 nan 0.000 0.410 163 G N 1.108 109.724 108.800 -0.307 0.000 2.513 163 G HA2 -0.362 3.598 3.960 0.000 0.000 0.219 163 G HA3 -0.362 3.598 3.960 0.000 0.000 0.219 163 G C 1.749 176.460 174.900 -0.315 0.000 1.160 163 G CA 2.015 46.984 45.100 -0.219 0.000 0.767 163 G HN 0.475 nan 8.290 nan 0.000 0.571 164 T N -0.696 113.462 114.554 -0.660 0.000 2.674 164 T HA -0.156 4.195 4.350 0.000 0.000 0.265 164 T C 2.267 176.802 174.700 -0.274 0.000 1.039 164 T CA 1.736 63.408 62.100 -0.713 0.000 1.150 164 T CB -0.499 67.898 68.868 -0.785 0.000 0.864 164 T HN 0.458 nan 8.240 nan 0.000 0.427 165 Q N 0.743 120.409 119.800 -0.223 0.000 2.124 165 Q HA 0.013 4.354 4.340 0.000 0.000 0.202 165 Q C 2.432 178.380 176.000 -0.085 0.000 0.977 165 Q CA 1.129 56.856 55.803 -0.125 0.000 0.850 165 Q CB -0.514 28.162 28.738 -0.103 0.000 0.901 165 Q HN 0.438 nan 8.270 nan 0.000 0.429 166 L N 1.180 122.338 121.223 -0.108 0.000 2.017 166 L HA -0.052 4.288 4.340 0.000 0.000 0.208 166 L C 2.176 179.055 176.870 0.015 0.000 1.073 166 L CA 2.370 57.177 54.840 -0.054 0.000 0.745 166 L CB -1.107 40.897 42.059 -0.091 0.000 0.894 166 L HN 0.162 nan 8.230 nan 0.000 0.432 167 G N -0.273 108.558 108.800 0.052 0.000 2.440 167 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 167 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 167 G C 1.646 176.587 174.900 0.069 0.000 1.154 167 G CA 1.237 46.407 45.100 0.117 0.000 0.767 167 G HN 0.497 nan 8.290 nan 0.000 0.552 168 I N 0.330 120.920 120.570 0.033 0.000 2.226 168 I HA -0.124 4.047 4.170 0.000 0.000 0.245 168 I C 2.679 178.802 176.117 0.011 0.000 1.100 168 I CA 0.707 62.017 61.300 0.017 0.000 1.374 168 I CB -0.166 37.830 38.000 -0.008 0.000 1.057 168 I HN 0.125 nan 8.210 nan 0.000 0.413 169 L N 0.282 121.508 121.223 0.005 0.000 2.093 169 L HA -0.172 4.168 4.340 0.000 0.000 0.208 169 L C 2.820 179.697 176.870 0.012 0.000 1.085 169 L CA 1.203 56.046 54.840 0.005 0.000 0.755 169 L CB -0.766 41.294 42.059 0.003 0.000 0.904 169 L HN 0.239 nan 8.230 nan 0.000 0.435 170 A N -0.009 122.825 122.820 0.023 0.000 1.898 170 A HA -0.195 4.125 4.320 0.000 0.000 0.216 170 A C 2.177 179.762 177.584 0.003 0.000 1.181 170 A CA 1.453 53.504 52.037 0.023 0.000 0.620 170 A CB -0.384 18.646 19.000 0.050 0.000 0.819 170 A HN 0.426 nan 8.150 nan 0.000 0.442 171 E N 0.294 120.501 120.200 0.012 0.000 2.110 171 E HA -0.156 4.194 4.350 0.000 0.000 0.193 171 E C 2.295 178.888 176.600 -0.012 0.000 0.988 171 E CA 1.396 57.796 56.400 -0.001 0.000 0.804 171 E CB -0.214 29.498 29.700 0.021 0.000 0.745 171 E HN 0.794 nan 8.360 nan 0.000 0.458 172 S N 0.704 116.402 115.700 -0.004 0.000 2.447 172 S HA -0.070 4.401 4.470 0.000 0.000 0.233 172 S C 1.823 176.415 174.600 -0.014 0.000 1.006 172 S CA 0.573 58.770 58.200 -0.006 0.000 0.957 172 S CB -0.182 63.017 63.200 -0.001 0.000 0.773 172 S HN 0.178 nan 8.310 nan 0.000 0.507 173 L N 1.539 122.751 121.223 -0.018 0.000 2.612 173 L HA 0.322 4.662 4.340 0.000 0.000 0.230 173 L C 1.358 178.196 176.870 -0.054 0.000 1.140 173 L CA 0.225 55.050 54.840 -0.024 0.000 0.896 173 L CB -0.779 41.273 42.059 -0.012 0.000 1.065 173 L HN 0.675 nan 8.230 nan 0.000 0.447 177 V N 4.255 124.201 119.914 0.053 0.000 2.394 177 V HA 0.461 4.581 4.120 0.000 0.000 0.282 177 V C -0.939 175.038 176.094 -0.195 0.000 1.031 177 V CA -0.716 61.611 62.300 0.045 0.000 0.881 177 V CB 0.809 32.683 31.823 0.084 0.000 0.982 177 V HN 0.562 nan 8.190 nan 0.000 0.451 178 Y N 5.067 125.436 120.300 0.114 0.000 2.462 178 Y HA 0.778 5.329 4.550 0.000 0.000 0.346 178 Y C -0.295 175.671 175.900 0.111 0.000 0.976 178 Y CA -1.157 56.959 58.100 0.027 0.000 1.044 178 Y CB 2.097 40.556 38.460 -0.002 0.000 1.230 178 Y HN 0.666 nan 8.280 nan 0.000 0.455 179 F N 0.612 120.609 119.950 0.078 0.000 2.601 179 F HA 0.690 5.218 4.527 0.001 0.000 0.309 179 F C -2.114 173.747 175.800 0.102 0.000 1.089 179 F CA -1.805 56.228 58.000 0.056 0.000 0.940 179 F CB 1.304 40.224 39.000 -0.133 0.000 1.273 179 F HN 0.403 nan 8.300 nan 0.000 0.450 180 Y N 2.516 122.971 120.300 0.259 0.000 2.364 180 Y HA 0.657 5.207 4.550 0.000 0.000 0.340 180 Y C -1.544 174.516 175.900 0.267 0.000 0.975 180 Y CA -0.754 57.439 58.100 0.155 0.000 1.089 180 Y CB 1.220 39.734 38.460 0.090 0.000 1.192 180 Y HN 0.884 nan 8.280 nan 0.000 0.454 181 D N 5.377 125.463 120.400 -0.522 0.000 2.837 181 D HA 0.164 4.804 4.640 0.000 0.000 0.220 181 D C 0.673 176.663 176.300 -0.516 0.000 1.236 181 D CA -0.391 53.410 54.000 -0.332 0.000 0.838 181 D CB 1.663 42.506 40.800 0.072 0.000 1.647 181 D HN 0.745 nan 8.370 nan 0.000 0.486 182 I N -0.675 119.695 120.570 -0.332 0.000 2.756 182 I HA 0.156 4.326 4.170 0.000 0.000 0.262 182 I C 0.695 176.748 176.117 -0.106 0.000 1.225 182 I CA 0.651 61.829 61.300 -0.204 0.000 1.472 182 I CB 0.115 38.074 38.000 -0.069 0.000 1.094 182 I HN 0.153 nan 8.210 nan 0.000 0.454 183 E N 2.054 122.212 120.200 -0.070 0.000 2.244 183 E HA 0.254 4.605 4.350 0.000 0.000 0.266 183 E C -0.698 175.905 176.600 0.005 0.000 0.914 183 E CA -0.969 55.417 56.400 -0.022 0.000 0.794 183 E CB 1.508 31.206 29.700 -0.004 0.000 1.210 183 E HN 0.202 nan 8.360 nan 0.000 0.414 184 N N 2.480 121.190 118.700 0.015 0.000 2.513 184 N HA 0.039 4.779 4.740 0.000 0.000 0.268 184 N C -1.285 174.277 175.510 0.086 0.000 1.180 184 N CA 0.293 53.370 53.050 0.046 0.000 0.948 184 N CB 0.520 39.022 38.487 0.024 0.000 1.083 184 N HN 0.221 nan 8.380 nan 0.000 0.455 185 K N 2.585 123.087 120.400 0.170 0.000 2.385 185 K HA 0.338 4.658 4.320 0.000 0.000 0.248 185 K C -1.103 175.613 176.600 0.193 0.000 0.955 185 K CA -1.008 55.387 56.287 0.180 0.000 0.816 185 K CB 1.811 34.447 32.500 0.227 0.000 1.250 185 K HN 0.486 nan 8.250 nan 0.000 0.434 186 L N 4.983 126.285 121.223 0.132 0.000 2.295 186 L HA 0.260 4.600 4.340 0.000 0.000 0.288 186 L C -2.156 174.817 176.870 0.172 0.000 1.079 186 L CA -1.325 53.583 54.840 0.114 0.000 0.830 186 L CB 0.260 42.353 42.059 0.056 0.000 1.200 186 L HN 0.340 nan 8.230 nan 0.000 0.438 187 P HA 0.142 nan 4.420 nan 0.000 0.271 187 P C -1.023 176.370 177.300 0.156 0.000 1.218 187 P CA -0.362 62.858 63.100 0.201 0.000 0.780 187 P CB 1.145 32.972 31.700 0.213 0.000 0.901 188 L N 2.019 123.359 121.223 0.197 0.000 2.334 188 L HA 0.580 4.920 4.340 0.000 0.000 0.275 188 L C 1.469 178.392 176.870 0.089 0.000 1.036 188 L CA 0.880 55.789 54.840 0.114 0.000 0.807 188 L CB 0.492 42.604 42.059 0.089 0.000 1.231 188 L HN 0.878 nan 8.230 nan 0.000 0.438 189 G N 2.259 111.089 108.800 0.051 0.000 2.582 189 G HA2 -0.351 3.609 3.960 0.000 0.000 0.288 189 G HA3 -0.351 3.609 3.960 0.000 0.000 0.288 189 G C 0.564 175.481 174.900 0.029 0.000 1.247 189 G CA 0.365 45.488 45.100 0.038 0.000 0.972 189 G HN 0.636 nan 8.290 nan 0.000 0.557 190 N N 2.021 120.734 118.700 0.021 0.000 2.313 190 N HA 0.445 5.185 4.740 0.000 0.000 0.207 190 N C 0.958 176.438 175.510 -0.051 0.000 1.141 190 N CA 0.847 53.893 53.050 -0.008 0.000 0.830 190 N CB 0.048 38.539 38.487 0.007 0.000 1.008 190 N HN 0.972 nan 8.380 nan 0.000 0.481 191 A N 0.222 123.038 122.820 -0.008 0.000 2.498 191 A HA 0.312 4.632 4.320 0.000 0.000 0.239 191 A C 0.333 177.860 177.584 -0.096 0.000 1.068 191 A CA 0.414 52.440 52.037 -0.019 0.000 0.766 191 A CB 0.194 19.249 19.000 0.092 0.000 1.003 191 A HN 0.131 nan 8.150 nan 0.000 0.497 192 T N 2.428 116.821 114.554 -0.268 0.000 2.812 192 T HA 0.406 4.756 4.350 0.000 0.000 0.282 192 T C -0.228 174.068 174.700 -0.675 0.000 0.990 192 T CA -0.277 61.606 62.100 -0.362 0.000 0.960 192 T CB 1.230 69.882 68.868 -0.360 0.000 0.948 192 T HN 0.750 nan 8.240 nan 0.000 0.438 193 Q N 2.697 121.971 119.800 -0.875 0.000 2.286 193 Q HA 0.479 4.819 4.340 0.000 0.000 0.257 193 Q C -1.100 174.599 176.000 -0.502 0.000 0.941 193 Q CA -0.391 54.647 55.803 -1.275 0.000 0.912 193 Q CB 0.600 28.785 28.738 -0.921 0.000 1.192 193 Q HN 0.451 nan 8.270 nan 0.000 0.410 194 V N 5.187 124.894 119.914 -0.344 0.000 2.370 194 V HA 0.074 4.194 4.120 0.000 0.000 0.283 194 V C 0.611 176.722 176.094 0.028 0.000 1.023 194 V CA -0.651 61.608 62.300 -0.068 0.000 0.857 194 V CB 1.486 33.325 31.823 0.026 0.000 0.985 194 V HN 0.903 nan 8.190 nan 0.000 0.443 195 Q N 2.050 121.848 119.800 -0.005 0.000 2.084 195 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 195 Q C 0.278 176.219 176.000 -0.098 0.000 0.978 195 Q CA 1.513 57.269 55.803 -0.078 0.000 0.844 195 Q CB -0.065 28.554 28.738 -0.197 0.000 0.898 195 Q HN 0.815 nan 8.270 nan 0.000 0.426 196 H N -0.174 118.952 119.070 0.094 0.000 2.504 196 H HA 0.167 4.724 4.556 0.000 0.000 0.322 196 H C 0.999 176.217 175.328 -0.183 0.000 1.055 196 H CA -0.349 55.693 56.048 -0.010 0.000 1.231 196 H CB 1.509 31.252 29.762 -0.031 0.000 1.417 196 H HN -0.022 nan 8.280 nan 0.000 0.472 197 L N 1.857 122.809 121.223 -0.451 0.000 2.021 197 L HA -0.288 4.052 4.340 0.000 0.000 0.215 197 L C 2.085 178.811 176.870 -0.239 0.000 1.074 197 L CA 2.114 56.570 54.840 -0.640 0.000 0.760 197 L CB -0.321 41.269 42.059 -0.781 0.000 0.889 197 L HN 0.757 nan 8.230 nan 0.000 0.433 198 S N -1.037 114.582 115.700 -0.136 0.000 2.387 198 S HA -0.236 4.234 4.470 0.000 0.000 0.230 198 S C 1.513 176.072 174.600 -0.067 0.000 1.035 198 S CA 1.544 59.695 58.200 -0.083 0.000 1.014 198 S CB -0.542 62.621 63.200 -0.062 0.000 0.836 198 S HN 0.493 nan 8.310 nan 0.000 0.466 199 D N 1.639 122.012 120.400 -0.044 0.000 2.097 199 D HA 0.012 4.652 4.640 0.000 0.000 0.197 199 D C 2.000 178.255 176.300 -0.075 0.000 0.984 199 D CA 1.113 55.085 54.000 -0.047 0.000 0.826 199 D CB -0.603 40.195 40.800 -0.003 0.000 0.973 199 D HN 0.428 nan 8.370 nan 0.000 0.460 200 L N 0.259 121.446 121.223 -0.060 0.000 2.042 200 L HA -0.190 4.150 4.340 0.000 0.000 0.210 200 L C 2.119 178.953 176.870 -0.061 0.000 1.076 200 L CA 1.010 55.819 54.840 -0.052 0.000 0.749 200 L CB -0.102 41.971 42.059 0.022 0.000 0.893 200 L HN -0.021 nan 8.230 nan 0.000 0.432 201 L N 0.146 121.331 121.223 -0.063 0.000 2.083 201 L HA -0.120 4.220 4.340 0.000 0.000 0.209 201 L C 1.541 178.380 176.870 -0.052 0.000 1.083 201 L CA 1.138 55.947 54.840 -0.051 0.000 0.752 201 L CB -1.034 40.992 42.059 -0.055 0.000 0.899 201 L HN 0.381 nan 8.230 nan 0.000 0.433 205 D N 0.755 121.140 120.400 -0.025 0.000 2.271 205 D HA 0.126 4.766 4.640 0.000 0.000 0.206 205 D C 0.285 176.561 176.300 -0.040 0.000 0.967 205 D CA 1.105 55.073 54.000 -0.054 0.000 0.867 205 D CB 0.552 41.325 40.800 -0.045 0.000 0.960 205 D HN 0.266 nan 8.370 nan 0.000 0.509 206 V N 1.226 121.141 119.914 0.002 0.000 2.686 206 V HA 0.308 4.428 4.120 0.000 0.000 0.306 206 V C -0.367 175.751 176.094 0.039 0.000 1.065 206 V CA -0.793 61.516 62.300 0.015 0.000 0.894 206 V CB 2.977 34.822 31.823 0.036 0.000 1.004 206 V HN -0.289 nan 8.190 nan 0.000 0.424 207 V N 3.071 123.001 119.914 0.027 0.000 2.487 207 V HA 0.636 4.756 4.120 0.000 0.000 0.298 207 V C -0.116 176.001 176.094 0.039 0.000 1.028 207 V CA -0.224 62.102 62.300 0.045 0.000 0.860 207 V CB 2.052 33.887 31.823 0.020 0.000 0.991 207 V HN 0.869 nan 8.190 nan 0.000 0.427 208 S N 4.972 120.713 115.700 0.069 0.000 2.500 208 S HA 0.780 5.250 4.470 0.000 0.000 0.301 208 S C -1.128 173.415 174.600 -0.094 0.000 1.092 208 S CA -0.538 57.671 58.200 0.014 0.000 1.030 208 S CB 1.043 64.345 63.200 0.171 0.000 1.031 208 S HN 0.422 nan 8.310 nan 0.000 0.483 209 L N 5.669 126.710 121.223 -0.302 0.000 2.282 209 L HA 0.515 4.856 4.340 0.000 0.000 0.288 209 L C 0.015 176.502 176.870 -0.638 0.000 1.033 209 L CA -0.029 54.640 54.840 -0.285 0.000 0.807 209 L CB 0.929 42.906 42.059 -0.137 0.000 1.209 209 L HN 0.708 nan 8.230 nan 0.000 0.423 210 H N 3.345 122.467 119.070 0.086 0.000 2.597 210 H HA 0.430 4.986 4.556 0.000 0.000 0.225 210 H C -0.616 174.760 175.328 0.080 0.000 1.422 210 H CA -0.166 55.927 56.048 0.076 0.000 1.335 210 H CB 1.195 31.000 29.762 0.071 0.000 1.783 210 H HN 0.370 nan 8.280 nan 0.000 0.513 211 V N -0.874 119.107 119.914 0.111 0.000 2.960 211 V HA 0.718 4.838 4.120 0.000 0.000 0.315 211 V C -2.466 173.677 176.094 0.081 0.000 1.087 211 V CA -2.452 59.909 62.300 0.103 0.000 0.982 211 V CB 2.883 34.760 31.823 0.091 0.000 1.039 211 V HN 0.061 nan 8.190 nan 0.000 0.437 212 P HA 0.308 nan 4.420 nan 0.000 0.279 212 P C -0.684 176.638 177.300 0.037 0.000 1.282 212 P CA -0.204 62.932 63.100 0.061 0.000 0.788 212 P CB 0.750 32.491 31.700 0.069 0.000 1.139 213 E N 1.053 121.266 120.200 0.021 0.000 2.069 213 E HA 0.165 4.515 4.350 0.000 0.000 0.254 213 E C -0.090 176.516 176.600 0.009 0.000 1.088 213 E CA -0.074 56.329 56.400 0.005 0.000 1.017 213 E CB -0.594 29.098 29.700 -0.013 0.000 1.226 213 E HN 0.460 nan 8.360 nan 0.000 0.458 214 N N -0.637 118.074 118.700 0.019 0.000 2.577 214 N HA 0.391 5.131 4.740 0.000 0.000 0.285 214 N C -2.034 173.488 175.510 0.021 0.000 1.309 214 N CA -1.547 51.516 53.050 0.021 0.000 0.798 214 N CB 1.238 39.743 38.487 0.030 0.000 1.463 214 N HN -0.236 nan 8.380 nan 0.000 0.518 215 P HA -0.256 nan 4.420 nan 0.000 0.217 215 P C 0.979 178.296 177.300 0.028 0.000 1.151 215 P CA 1.963 65.075 63.100 0.021 0.000 0.849 215 P CB -0.067 31.645 31.700 0.020 0.000 0.787 216 S N -0.776 114.946 115.700 0.036 0.000 2.447 216 S HA -0.090 4.380 4.470 0.000 0.000 0.233 216 S C 1.828 176.461 174.600 0.055 0.000 1.006 216 S CA 1.699 59.928 58.200 0.048 0.000 0.957 216 S CB -1.673 61.560 63.200 0.055 0.000 0.773 216 S HN 0.405 nan 8.310 nan 0.000 0.507 217 T N -1.695 112.887 114.554 0.045 0.000 3.001 217 T HA 0.263 4.613 4.350 0.000 0.000 0.251 217 T C 0.466 175.181 174.700 0.024 0.000 1.040 217 T CA -0.413 61.714 62.100 0.045 0.000 0.985 217 T CB -0.460 68.435 68.868 0.045 0.000 1.011 217 T HN 0.386 nan 8.240 nan 0.000 0.509 218 K N 2.796 123.206 120.400 0.016 0.000 2.405 218 K HA -0.058 4.262 4.320 0.000 0.000 0.273 218 K C -0.119 176.483 176.600 0.004 0.000 1.116 218 K CA 0.050 56.339 56.287 0.004 0.000 1.155 218 K CB -0.289 32.213 32.500 0.004 0.000 0.858 218 K HN 0.398 nan 8.250 nan 0.000 0.477 223 A N -0.232 122.583 122.820 -0.007 0.000 1.933 223 A HA 0.016 4.336 4.320 0.000 0.000 0.218 223 A C 2.110 179.680 177.584 -0.023 0.000 1.175 223 A CA 2.478 54.507 52.037 -0.014 0.000 0.628 223 A CB -0.478 18.513 19.000 -0.015 0.000 0.814 223 A HN 0.637 nan 8.150 nan 0.000 0.444 224 K N -0.447 119.940 120.400 -0.022 0.000 2.025 224 K HA -0.191 4.129 4.320 0.000 0.000 0.207 224 K C 1.844 178.429 176.600 -0.025 0.000 1.049 224 K CA 1.703 57.973 56.287 -0.028 0.000 0.933 224 K CB -0.131 32.355 32.500 -0.024 0.000 0.714 224 K HN 0.371 nan 8.250 nan 0.000 0.438 225 E N 1.056 121.245 120.200 -0.019 0.000 2.051 225 E HA -0.137 4.213 4.350 0.000 0.000 0.192 225 E C 1.919 178.521 176.600 0.003 0.000 0.991 225 E CA 1.325 57.714 56.400 -0.018 0.000 0.799 225 E CB -0.188 29.500 29.700 -0.021 0.000 0.748 225 E HN 0.356 nan 8.360 nan 0.000 0.449 226 I N 1.031 121.610 120.570 0.015 0.000 2.264 226 I HA -0.297 3.873 4.170 0.000 0.000 0.248 226 I C 2.228 178.419 176.117 0.123 0.000 1.111 226 I CA 1.481 62.817 61.300 0.060 0.000 1.382 226 I CB -0.477 37.554 38.000 0.051 0.000 1.060 226 I HN 0.133 nan 8.210 nan 0.000 0.418 227 S N 0.471 116.173 115.700 0.004 0.000 2.419 227 S HA -0.075 4.395 4.470 0.000 0.000 0.233 227 S C 1.033 175.626 174.600 -0.012 0.000 1.016 227 S CA 0.397 58.521 58.200 -0.126 0.000 0.974 227 S CB -0.472 62.640 63.200 -0.146 0.000 0.786 227 S HN 0.110 nan 8.310 nan 0.000 0.492 231 P HA 0.093 nan 4.420 nan 0.000 0.267 231 P C 0.438 177.614 177.300 -0.207 0.000 1.209 231 P CA 1.199 64.180 63.100 -0.199 0.000 0.763 231 P CB 0.780 32.491 31.700 0.018 0.000 0.816 232 G N 2.014 110.662 108.800 -0.254 0.000 2.141 232 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 232 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 232 G C 0.301 175.080 174.900 -0.202 0.000 0.982 232 G CA 0.243 45.230 45.100 -0.189 0.000 0.662 232 G HN 0.836 nan 8.290 nan 0.000 0.527 233 S N -0.741 114.823 115.700 -0.226 0.000 2.686 233 S HA 0.846 5.316 4.470 0.000 0.000 0.270 233 S C 0.149 174.670 174.600 -0.132 0.000 1.194 233 S CA -0.724 57.374 58.200 -0.170 0.000 0.990 233 S CB 1.858 64.962 63.200 -0.159 0.000 1.029 233 S HN 0.719 nan 8.310 nan 0.000 0.560 234 L N 0.599 121.770 121.223 -0.086 0.000 2.362 234 L HA 0.626 4.967 4.340 0.000 0.000 0.271 234 L C -1.105 175.739 176.870 -0.044 0.000 1.002 234 L CA -1.016 53.789 54.840 -0.058 0.000 0.818 234 L CB 1.722 43.764 42.059 -0.028 0.000 1.298 234 L HN 0.554 nan 8.230 nan 0.000 0.420 235 L N 3.883 125.080 121.223 -0.043 0.000 2.333 235 L HA 0.645 4.986 4.340 0.000 0.000 0.280 235 L C -0.903 175.953 176.870 -0.024 0.000 1.004 235 L CA -0.035 54.785 54.840 -0.033 0.000 0.820 235 L CB 1.388 43.422 42.059 -0.042 0.000 1.247 235 L HN 0.385 nan 8.230 nan 0.000 0.416 236 I N 4.373 124.932 120.570 -0.018 0.000 2.498 236 I HA 0.405 4.576 4.170 0.000 0.000 0.290 236 I C -0.747 175.338 176.117 -0.053 0.000 1.032 236 I CA -0.578 60.713 61.300 -0.015 0.000 1.073 236 I CB 2.015 40.025 38.000 0.016 0.000 1.251 236 I HN 0.614 nan 8.210 nan 0.000 0.426 237 N N 4.661 123.333 118.700 -0.047 0.000 2.750 237 N HA 0.400 5.140 4.740 0.000 0.000 0.253 237 N C -0.174 175.315 175.510 -0.035 0.000 1.408 237 N CA -0.291 52.713 53.050 -0.076 0.000 0.780 237 N CB 1.388 39.841 38.487 -0.056 0.000 1.191 237 N HN 0.665 nan 8.380 nan 0.000 0.511 238 A N 0.615 123.425 122.820 -0.016 0.000 2.412 238 A HA 0.503 4.824 4.320 0.000 0.000 0.253 238 A C 0.232 177.851 177.584 0.058 0.000 1.334 238 A CA 0.105 52.169 52.037 0.045 0.000 0.929 238 A CB -0.132 18.927 19.000 0.098 0.000 0.983 238 A HN 0.397 nan 8.150 nan 0.000 0.508 239 S N -1.872 113.844 115.700 0.027 0.000 2.661 239 S HA 0.706 5.176 4.470 0.000 0.000 0.268 239 S C -0.168 174.432 174.600 0.000 0.000 1.162 239 S CA -0.329 57.890 58.200 0.032 0.000 0.817 239 S CB 1.120 64.362 63.200 0.070 0.000 1.141 239 S HN 0.756 nan 8.310 nan 0.000 0.477 240 R N -1.023 119.475 120.500 -0.004 0.000 4.097 240 R HA -0.086 4.255 4.340 0.000 0.000 0.348 240 R C 0.505 176.769 176.300 -0.060 0.000 0.241 240 R CA 1.262 57.345 56.100 -0.029 0.000 1.138 240 R CB -1.644 28.639 30.300 -0.028 0.000 1.130 240 R HN 1.212 nan 8.270 nan 0.000 0.496 241 G N -2.356 106.390 108.800 -0.091 0.000 4.469 241 G HA2 0.031 3.991 3.960 0.000 0.000 0.183 241 G HA3 0.031 3.991 3.960 0.000 0.000 0.183 241 G C 0.242 175.034 174.900 -0.181 0.000 0.797 241 G CA 0.797 45.804 45.100 -0.156 0.000 0.770 241 G HN 0.875 nan 8.290 nan 0.000 0.484 242 T N -1.021 113.460 114.554 -0.122 0.000 3.084 242 T HA 0.273 4.623 4.350 0.000 0.000 0.270 242 T C 1.988 176.655 174.700 -0.054 0.000 1.008 242 T CA 1.015 63.054 62.100 -0.102 0.000 0.900 242 T CB 0.496 69.309 68.868 -0.091 0.000 1.084 242 T HN 0.707 nan 8.240 nan 0.000 0.538 243 V N -1.116 118.773 119.914 -0.043 0.000 3.235 243 V HA 0.485 4.605 4.120 0.000 0.000 0.259 243 V C 0.896 176.979 176.094 -0.018 0.000 1.133 243 V CA -0.113 62.175 62.300 -0.020 0.000 1.128 243 V CB -0.201 31.615 31.823 -0.012 0.000 0.757 243 V HN 0.352 nan 8.190 nan 0.000 0.469 244 V N 1.456 121.354 119.914 -0.026 0.000 2.555 244 V HA 0.588 4.708 4.120 0.000 0.000 0.302 244 V C -1.071 175.016 176.094 -0.011 0.000 1.038 244 V CA -0.506 61.783 62.300 -0.018 0.000 0.887 244 V CB 1.677 33.487 31.823 -0.021 0.000 0.991 244 V HN 0.525 nan 8.190 nan 0.000 0.434 245 D N 6.085 126.484 120.400 -0.003 0.000 2.402 245 D HA 0.218 4.858 4.640 0.000 0.000 0.235 245 D C 1.293 177.602 176.300 0.015 0.000 1.226 245 D CA -0.363 53.642 54.000 0.008 0.000 0.918 245 D CB 0.584 41.389 40.800 0.008 0.000 1.043 245 D HN 0.422 nan 8.370 nan 0.000 0.506 246 I N 5.320 125.908 120.570 0.030 0.000 2.151 246 I HA -0.189 3.981 4.170 0.000 0.000 0.243 246 I C -0.660 175.482 176.117 0.042 0.000 1.080 246 I CA 1.163 62.487 61.300 0.041 0.000 1.339 246 I CB -2.135 35.912 38.000 0.079 0.000 1.039 246 I HN 0.468 nan 8.210 nan 0.000 0.409 247 P HA -0.131 nan 4.420 nan 0.000 0.215 247 P C 1.721 179.040 177.300 0.032 0.000 1.153 247 P CA 2.105 65.235 63.100 0.049 0.000 0.853 247 P CB -0.012 31.716 31.700 0.046 0.000 0.788 248 A N -0.883 121.948 122.820 0.018 0.000 1.930 248 A HA -0.167 4.153 4.320 0.000 0.000 0.217 248 A C 2.105 179.685 177.584 -0.007 0.000 1.175 248 A CA 1.323 53.364 52.037 0.007 0.000 0.627 248 A CB -1.612 17.390 19.000 0.003 0.000 0.815 248 A HN 0.145 nan 8.150 nan 0.000 0.443 249 L N -0.110 121.102 121.223 -0.017 0.000 2.017 249 L HA -0.052 4.289 4.340 0.000 0.000 0.208 249 L C 2.662 179.457 176.870 -0.125 0.000 1.073 249 L CA 2.270 57.075 54.840 -0.058 0.000 0.745 249 L CB -0.977 41.049 42.059 -0.055 0.000 0.894 249 L HN 0.332 nan 8.230 nan 0.000 0.432 250 A N -0.707 122.061 122.820 -0.087 0.000 1.908 250 A HA -0.234 4.087 4.320 0.000 0.000 0.218 250 A C 1.990 179.545 177.584 -0.049 0.000 1.181 250 A CA 1.924 53.893 52.037 -0.113 0.000 0.627 250 A CB -0.923 18.176 19.000 0.164 0.000 0.818 250 A HN 0.554 nan 8.150 nan 0.000 0.445 251 D N 0.181 120.592 120.400 0.017 0.000 2.104 251 D HA -0.101 4.539 4.640 0.000 0.000 0.194 251 D C 2.207 178.513 176.300 0.011 0.000 0.994 251 D CA 1.720 55.743 54.000 0.038 0.000 0.830 251 D CB -0.565 40.251 40.800 0.027 0.000 0.959 251 D HN 0.434 nan 8.370 nan 0.000 0.452 252 A N 0.247 123.058 122.820 -0.014 0.000 2.019 252 A HA -0.101 4.219 4.320 0.000 0.000 0.219 252 A C 2.349 179.918 177.584 -0.025 0.000 1.164 252 A CA 0.897 52.948 52.037 0.023 0.000 0.644 252 A CB -0.589 18.447 19.000 0.060 0.000 0.805 252 A HN 0.214 nan 8.150 nan 0.000 0.449 253 L N -1.340 119.779 121.223 -0.174 0.000 2.162 253 L HA -0.015 4.325 4.340 0.000 0.000 0.205 253 L C 2.986 179.806 176.870 -0.084 0.000 1.086 253 L CA 0.772 55.442 54.840 -0.284 0.000 0.778 253 L CB -0.381 41.196 42.059 -0.803 0.000 0.928 253 L HN 0.376 nan 8.230 nan 0.000 0.446 254 A N 0.019 122.862 122.820 0.039 0.000 1.969 254 A HA -0.181 4.139 4.320 0.000 0.000 0.218 254 A C 2.422 180.086 177.584 0.133 0.000 1.169 254 A CA 1.844 54.027 52.037 0.244 0.000 0.635 254 A CB -0.538 18.625 19.000 0.271 0.000 0.810 254 A HN 0.481 nan 8.150 nan 0.000 0.445 255 S N -1.727 114.024 115.700 0.084 0.000 2.558 255 S HA 0.105 4.576 4.470 0.000 0.000 0.217 255 S C 0.794 175.440 174.600 0.077 0.000 0.975 255 S CA 0.715 58.958 58.200 0.072 0.000 0.912 255 S CB -0.241 62.993 63.200 0.057 0.000 0.776 255 S HN 0.524 nan 8.310 nan 0.000 0.526 256 K N -0.591 119.850 120.400 0.068 0.000 3.341 256 K HA -0.283 4.037 4.320 0.000 0.000 0.305 256 K C 0.637 177.267 176.600 0.050 0.000 1.270 256 K CA 1.024 57.340 56.287 0.049 0.000 0.897 256 K CB -2.101 30.432 32.500 0.055 0.000 1.264 256 K HN 0.664 nan 8.250 nan 0.000 0.468 257 H N 0.545 119.601 119.070 -0.024 0.000 2.387 257 H HA 0.071 4.627 4.556 0.000 0.000 0.299 257 H C 0.477 175.779 175.328 -0.043 0.000 1.090 257 H CA 1.647 57.676 56.048 -0.031 0.000 1.332 257 H CB 0.257 29.998 29.762 -0.034 0.000 1.386 257 H HN 0.218 nan 8.280 nan 0.000 0.516 258 L N -0.128 121.005 121.223 -0.150 0.000 2.334 258 L HA 0.425 4.765 4.340 0.000 0.000 0.276 258 L C 1.096 177.897 176.870 -0.114 0.000 1.014 258 L CA -0.276 54.447 54.840 -0.195 0.000 0.815 258 L CB 1.885 43.854 42.059 -0.151 0.000 1.268 258 L HN 0.131 nan 8.230 nan 0.000 0.428 259 A N 2.195 124.953 122.820 -0.102 0.000 2.169 259 A HA 0.528 4.848 4.320 0.000 0.000 0.212 259 A C 0.817 178.383 177.584 -0.029 0.000 1.153 259 A CA 0.845 52.854 52.037 -0.046 0.000 0.756 259 A CB -0.063 18.916 19.000 -0.036 0.000 0.813 259 A HN 0.887 nan 8.150 nan 0.000 0.471 260 G N -3.141 105.627 108.800 -0.054 0.000 2.322 260 G HA2 0.645 4.606 3.960 0.000 0.000 0.295 260 G HA3 0.645 4.606 3.960 0.000 0.000 0.295 260 G C -1.204 173.665 174.900 -0.052 0.000 1.369 260 G CA 0.081 45.158 45.100 -0.039 0.000 0.821 260 G HN 1.427 nan 8.290 nan 0.000 0.536 261 A N -1.512 121.287 122.820 -0.035 0.000 2.586 261 A HA 1.025 5.345 4.320 0.000 0.000 0.291 261 A C -0.777 176.804 177.584 -0.005 0.000 1.062 261 A CA 0.332 52.351 52.037 -0.031 0.000 0.666 261 A CB 1.070 20.035 19.000 -0.058 0.000 1.281 261 A HN 2.563 nan 8.150 nan 0.000 0.421 262 A N 1.229 124.049 122.820 0.001 0.000 2.343 262 A HA 0.734 5.054 4.320 0.000 0.000 0.308 262 A C -1.025 176.566 177.584 0.010 0.000 1.092 262 A CA -0.348 51.698 52.037 0.015 0.000 0.751 262 A CB 0.563 19.578 19.000 0.025 0.000 1.203 262 A HN 0.856 nan 8.150 nan 0.000 0.452 263 I N 1.970 122.550 120.570 0.017 0.000 2.499 263 I HA 0.268 4.438 4.170 0.000 0.000 0.288 263 I C -0.727 175.404 176.117 0.024 0.000 1.048 263 I CA -0.631 60.678 61.300 0.016 0.000 1.062 263 I CB 1.740 39.752 38.000 0.020 0.000 1.238 263 I HN 0.681 nan 8.210 nan 0.000 0.426 264 D N 5.500 125.912 120.400 0.020 0.000 2.401 264 D HA 0.310 4.950 4.640 0.000 0.000 0.254 264 D C -0.040 176.276 176.300 0.026 0.000 1.192 264 D CA 0.176 54.191 54.000 0.023 0.000 0.885 264 D CB 0.959 41.772 40.800 0.021 0.000 1.147 264 D HN 0.384 nan 8.370 nan 0.000 0.478 276 P HA 0.009 nan 4.420 nan 0.000 0.222 276 P C 1.379 178.520 177.300 -0.265 0.000 1.147 276 P CA 0.624 63.535 63.100 -0.315 0.000 0.790 276 P CB 0.061 31.480 31.700 -0.469 0.000 0.780 277 F N -0.205 119.750 119.950 0.008 0.000 2.186 277 F HA -0.094 4.433 4.527 0.000 0.000 0.299 277 F C 2.205 178.016 175.800 0.018 0.000 1.090 277 F CA 1.720 59.727 58.000 0.011 0.000 1.307 277 F CB -1.886 37.118 39.000 0.007 0.000 1.019 277 F HN -0.005 nan 8.300 nan 0.000 0.489 278 T N -3.379 111.282 114.554 0.179 0.000 3.069 278 T HA 0.041 4.391 4.350 0.000 0.000 0.252 278 T C 1.985 176.740 174.700 0.091 0.000 1.053 278 T CA 0.467 62.642 62.100 0.124 0.000 0.964 278 T CB -0.588 68.342 68.868 0.104 0.000 1.005 278 T HN 0.238 nan 8.240 nan 0.000 0.532 279 S N 2.887 118.621 115.700 0.057 0.000 2.392 279 S HA -0.069 4.402 4.470 0.000 0.000 0.232 279 S C -0.554 174.084 174.600 0.062 0.000 1.041 279 S CA 1.069 59.291 58.200 0.036 0.000 1.026 279 S CB -1.939 61.260 63.200 -0.002 0.000 0.845 279 S HN 0.437 nan 8.310 nan 0.000 0.465 280 P HA 0.091 nan 4.420 nan 0.000 0.231 280 P C 0.866 178.311 177.300 0.241 0.000 1.158 280 P CA 0.767 63.945 63.100 0.129 0.000 0.763 280 P CB -0.159 31.619 31.700 0.130 0.000 0.805 281 L N -2.560 118.800 121.223 0.228 0.000 2.590 281 L HA 0.262 4.602 4.340 0.000 0.000 0.227 281 L C 2.174 179.209 176.870 0.276 0.000 1.099 281 L CA 0.254 55.320 54.840 0.377 0.000 0.872 281 L CB -0.676 41.511 42.059 0.214 0.000 1.088 281 L HN -0.134 nan 8.230 nan 0.000 0.479 282 A N 1.474 124.366 122.820 0.120 0.000 2.076 282 A HA -0.218 4.102 4.320 0.000 0.000 0.220 282 A C 2.120 179.698 177.584 -0.009 0.000 1.160 282 A CA 1.834 53.901 52.037 0.051 0.000 0.653 282 A CB -0.414 18.597 19.000 0.017 0.000 0.801 282 A HN 0.662 nan 8.150 nan 0.000 0.455 283 E N -1.708 118.421 120.200 -0.119 0.000 2.481 283 E HA 0.069 4.419 4.350 0.000 0.000 0.195 283 E C -0.670 175.709 176.600 -0.367 0.000 1.047 283 E CA -0.307 55.923 56.400 -0.283 0.000 0.867 283 E CB -0.176 29.265 29.700 -0.431 0.000 0.858 283 E HN 0.488 nan 8.360 nan 0.000 0.513 284 F N 2.150 122.109 119.950 0.015 0.000 2.371 284 F HA 0.213 4.740 4.527 0.000 0.000 0.363 284 F C 0.728 176.538 175.800 0.017 0.000 1.122 284 F CA -0.965 57.046 58.000 0.017 0.000 1.129 284 F CB 1.304 40.316 39.000 0.019 0.000 1.173 284 F HN -0.176 nan 8.300 nan 0.000 0.489 285 D N 1.160 121.656 120.400 0.160 0.000 2.264 285 D HA -0.148 4.492 4.640 0.000 0.000 0.208 285 D C 1.274 177.642 176.300 0.113 0.000 0.966 285 D CA 1.068 55.132 54.000 0.106 0.000 0.864 285 D CB -0.168 40.678 40.800 0.076 0.000 0.933 285 D HN 0.659 nan 8.370 nan 0.000 0.499 286 N N -0.237 118.549 118.700 0.143 0.000 2.327 286 N HA 0.107 4.847 4.740 0.000 0.000 0.231 286 N C -0.641 174.913 175.510 0.073 0.000 1.130 286 N CA -0.229 52.879 53.050 0.097 0.000 0.845 286 N CB 0.667 39.205 38.487 0.085 0.000 1.073 286 N HN -0.202 nan 8.380 nan 0.000 0.496 287 V N 1.361 121.332 119.914 0.095 0.000 2.588 287 V HA 0.344 4.464 4.120 0.000 0.000 0.304 287 V C -0.357 175.774 176.094 0.062 0.000 1.042 287 V CA -0.797 61.542 62.300 0.065 0.000 0.877 287 V CB 2.197 34.071 31.823 0.084 0.000 0.996 287 V HN 0.251 nan 8.190 nan 0.000 0.425 288 L N 5.753 127.002 121.223 0.043 0.000 2.272 288 L HA 0.564 4.904 4.340 0.000 0.000 0.289 288 L C -0.758 176.134 176.870 0.037 0.000 1.032 288 L CA -0.347 54.516 54.840 0.039 0.000 0.810 288 L CB 1.307 43.387 42.059 0.035 0.000 1.205 288 L HN 0.416 nan 8.230 nan 0.000 0.422 289 L N 3.633 124.878 121.223 0.036 0.000 2.298 289 L HA 0.477 4.817 4.340 0.000 0.000 0.284 289 L C 0.028 176.913 176.870 0.025 0.000 1.013 289 L CA -0.413 54.447 54.840 0.033 0.000 0.824 289 L CB 1.728 43.809 42.059 0.036 0.000 1.221 289 L HN 0.578 nan 8.230 nan 0.000 0.418 290 T N 0.644 115.213 114.554 0.025 0.000 2.864 290 T HA 0.440 4.790 4.350 0.000 0.000 0.310 290 T C -2.179 172.530 174.700 0.015 0.000 1.040 290 T CA -1.790 60.325 62.100 0.025 0.000 0.977 290 T CB 2.002 70.892 68.868 0.037 0.000 0.976 290 T HN 0.246 nan 8.240 nan 0.000 0.459 291 P HA -0.024 nan 4.420 nan 0.000 0.231 291 P C 0.197 177.479 177.300 -0.029 0.000 1.257 291 P CA 0.114 63.171 63.100 -0.072 0.000 0.656 291 P CB -0.183 31.414 31.700 -0.173 0.000 0.993 292 H N 0.027 119.113 119.070 0.027 0.000 3.219 292 H HA -0.043 4.513 4.556 0.000 0.000 0.283 292 H C 0.257 175.601 175.328 0.026 0.000 0.894 292 H CA 1.250 57.313 56.048 0.026 0.000 1.406 292 H CB -1.004 28.773 29.762 0.024 0.000 1.349 292 H HN 0.238 nan 8.280 nan 0.000 0.550 293 I N 2.359 123.021 120.570 0.154 0.000 2.628 293 I HA 0.218 4.389 4.170 0.000 0.000 0.271 293 I C 0.073 176.233 176.117 0.073 0.000 1.237 293 I CA -0.155 61.201 61.300 0.094 0.000 1.036 293 I CB 1.625 39.668 38.000 0.071 0.000 1.285 293 I HN 0.723 nan 8.210 nan 0.000 0.500 294 G N 3.271 112.108 108.800 0.062 0.000 2.733 294 G HA2 0.455 4.416 3.960 0.000 0.000 0.223 294 G HA3 0.455 4.416 3.960 0.000 0.000 0.223 294 G C -0.151 174.767 174.900 0.031 0.000 3.546 294 G CA 0.010 45.133 45.100 0.039 0.000 0.654 294 G HN 1.046 nan 8.290 nan 0.000 0.432 295 G N 0.378 109.192 108.800 0.024 0.000 2.602 295 G HA2 0.314 4.274 3.960 0.000 0.000 0.291 295 G HA3 0.314 4.274 3.960 0.000 0.000 0.291 295 G C 0.478 175.385 174.900 0.012 0.000 0.988 295 G CA 0.342 45.455 45.100 0.020 0.000 1.295 295 G HN 1.191 nan 8.290 nan 0.000 0.630 296 S N -0.532 115.179 115.700 0.019 0.000 2.071 296 S HA 0.695 5.165 4.470 0.000 0.000 0.187 296 S C 1.761 176.372 174.600 0.018 0.000 1.376 296 S CA 0.944 59.153 58.200 0.016 0.000 1.398 296 S CB -0.051 63.161 63.200 0.021 0.000 0.641 296 S HN 1.606 nan 8.310 nan 0.000 0.392 297 T N -0.463 114.107 114.554 0.026 0.000 2.780 297 T HA 0.234 4.584 4.350 0.000 0.000 0.263 297 T C 1.234 175.970 174.700 0.060 0.000 0.993 297 T CA -0.320 61.801 62.100 0.035 0.000 1.010 297 T CB -0.209 68.676 68.868 0.028 0.000 1.642 297 T HN 0.460 nan 8.240 nan 0.000 0.587 298 Q N 1.254 121.098 119.800 0.075 0.000 2.250 298 Q HA -0.340 4.000 4.340 0.000 0.000 0.215 298 Q C 1.648 177.721 176.000 0.122 0.000 1.002 298 Q CA 2.732 58.612 55.803 0.130 0.000 0.910 298 Q CB -1.037 27.768 28.738 0.112 0.000 0.939 298 Q HN 0.996 nan 8.270 nan 0.000 0.416 299 E N 1.105 121.343 120.200 0.064 0.000 2.007 299 E HA -0.108 4.242 4.350 0.000 0.000 0.194 299 E C 2.172 178.780 176.600 0.013 0.000 0.999 299 E CA 1.264 57.681 56.400 0.029 0.000 0.811 299 E CB -0.521 29.192 29.700 0.022 0.000 0.762 299 E HN 0.393 nan 8.360 nan 0.000 0.450 300 A N 1.022 123.857 122.820 0.025 0.000 1.972 300 A HA -0.241 4.079 4.320 0.000 0.000 0.219 300 A C 2.219 179.823 177.584 0.033 0.000 1.169 300 A CA 1.851 53.901 52.037 0.022 0.000 0.635 300 A CB -0.593 18.423 19.000 0.026 0.000 0.810 300 A HN 0.289 nan 8.150 nan 0.000 0.446 301 Q N -0.069 119.770 119.800 0.065 0.000 2.170 301 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 301 Q C 1.888 177.929 176.000 0.069 0.000 0.976 301 Q CA 2.055 57.928 55.803 0.117 0.000 0.858 301 Q CB -0.247 28.598 28.738 0.178 0.000 0.907 301 Q HN 0.787 nan 8.270 nan 0.000 0.433 302 E N -0.792 119.355 120.200 -0.089 0.000 2.072 302 E HA -0.158 4.193 4.350 0.000 0.000 0.190 302 E C 1.547 178.029 176.600 -0.197 0.000 0.982 302 E CA 0.929 57.069 56.400 -0.434 0.000 0.803 302 E CB 0.003 29.405 29.700 -0.496 0.000 0.755 302 E HN 0.433 nan 8.360 nan 0.000 0.453 303 N N 0.780 119.423 118.700 -0.095 0.000 2.084 303 N HA -0.173 4.567 4.740 0.000 0.000 0.190 303 N C 2.111 177.603 175.510 -0.030 0.000 1.030 303 N CA 1.304 54.322 53.050 -0.054 0.000 0.849 303 N CB -0.255 38.215 38.487 -0.028 0.000 1.012 303 N HN 0.256 nan 8.380 nan 0.000 0.423 304 I N 1.097 121.668 120.570 0.002 0.000 2.163 304 I HA -0.215 3.955 4.170 0.000 0.000 0.243 304 I C 2.572 178.724 176.117 0.058 0.000 1.085 304 I CA 1.421 62.733 61.300 0.021 0.000 1.347 304 I CB -0.784 37.268 38.000 0.088 0.000 1.044 304 I HN 0.166 nan 8.210 nan 0.000 0.408 305 G N 0.941 109.850 108.800 0.181 0.000 2.440 305 G HA2 -0.220 3.741 3.960 0.000 0.000 0.218 305 G HA3 -0.220 3.741 3.960 0.000 0.000 0.218 305 G C 1.715 176.711 174.900 0.160 0.000 1.154 305 G CA 0.661 45.963 45.100 0.337 0.000 0.767 305 G HN 0.283 nan 8.290 nan 0.000 0.552 306 L N -0.191 121.045 121.223 0.022 0.000 2.109 306 L HA 0.042 4.382 4.340 0.000 0.000 0.207 306 L C 2.730 179.566 176.870 -0.056 0.000 1.086 306 L CA 1.260 56.087 54.840 -0.020 0.000 0.760 306 L CB -0.277 41.754 42.059 -0.047 0.000 0.910 306 L HN 0.359 nan 8.230 nan 0.000 0.437 307 E N 0.108 120.261 120.200 -0.077 0.000 2.015 307 E HA -0.184 4.166 4.350 0.000 0.000 0.191 307 E C 2.175 178.656 176.600 -0.199 0.000 0.991 307 E CA 1.603 57.939 56.400 -0.107 0.000 0.802 307 E CB 0.119 29.768 29.700 -0.084 0.000 0.759 307 E HN 0.203 nan 8.360 nan 0.000 0.447 308 V N 1.356 121.062 119.914 -0.346 0.000 2.427 308 V HA -0.227 3.893 4.120 0.000 0.000 0.248 308 V C 2.464 178.304 176.094 -0.423 0.000 1.051 308 V CA 1.686 63.654 62.300 -0.554 0.000 1.048 308 V CB -0.855 30.232 31.823 -1.225 0.000 0.666 308 V HN 0.442 nan 8.190 nan 0.000 0.456 309 A N 0.834 123.511 122.820 -0.238 0.000 1.933 309 A HA -0.095 4.226 4.320 0.000 0.000 0.218 309 A C 2.415 179.918 177.584 -0.135 0.000 1.175 309 A CA 1.945 53.952 52.037 -0.050 0.000 0.628 309 A CB -1.161 17.875 19.000 0.061 0.000 0.814 309 A HN 0.529 nan 8.150 nan 0.000 0.444 310 G N -0.194 108.521 108.800 -0.142 0.000 2.402 310 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 310 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 310 G C 1.598 176.376 174.900 -0.203 0.000 1.162 310 G CA 1.022 46.041 45.100 -0.134 0.000 0.777 310 G HN 0.409 nan 8.290 nan 0.000 0.539 311 K N 0.095 120.307 120.400 -0.312 0.000 2.026 311 K HA 0.004 4.325 4.320 0.000 0.000 0.208 311 K C 2.441 178.667 176.600 -0.624 0.000 1.048 311 K CA 0.548 56.487 56.287 -0.580 0.000 0.929 311 K CB -0.861 31.147 32.500 -0.820 0.000 0.713 311 K HN 0.230 nan 8.250 nan 0.000 0.439 312 L N 1.176 122.153 121.223 -0.410 0.000 2.017 312 L HA -0.108 4.233 4.340 0.000 0.000 0.208 312 L C 2.399 179.119 176.870 -0.250 0.000 1.073 312 L CA 1.357 56.051 54.840 -0.242 0.000 0.745 312 L CB -0.776 41.204 42.059 -0.132 0.000 0.894 312 L HN 0.095 nan 8.230 nan 0.000 0.432 313 I N -0.866 119.573 120.570 -0.218 0.000 2.163 313 I HA -0.307 3.863 4.170 0.000 0.000 0.243 313 I C 2.386 178.501 176.117 -0.003 0.000 1.085 313 I CA 1.076 62.316 61.300 -0.102 0.000 1.347 313 I CB -0.330 37.653 38.000 -0.029 0.000 1.044 313 I HN 0.212 nan 8.210 nan 0.000 0.408 314 K N 0.092 120.468 120.400 -0.039 0.000 2.057 314 K HA -0.206 4.115 4.320 0.000 0.000 0.206 314 K C 2.059 178.711 176.600 0.087 0.000 1.050 314 K CA 1.608 57.904 56.287 0.015 0.000 0.935 314 K CB -0.853 31.632 32.500 -0.024 0.000 0.715 314 K HN 0.399 nan 8.250 nan 0.000 0.439 315 Y N 1.586 121.853 120.300 -0.055 0.000 2.145 315 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 315 Y C 2.839 178.847 175.900 0.180 0.000 1.145 315 Y CA 1.976 60.127 58.100 0.085 0.000 1.148 315 Y CB -0.197 38.349 38.460 0.142 0.000 0.981 315 Y HN 0.080 nan 8.280 nan 0.000 0.507 316 S N -0.124 115.672 115.700 0.160 0.000 2.359 316 S HA -0.214 4.257 4.470 0.000 0.000 0.224 316 S C 1.667 176.356 174.600 0.147 0.000 1.035 316 S CA 1.983 60.296 58.200 0.188 0.000 1.018 316 S CB -0.505 62.768 63.200 0.122 0.000 0.876 316 S HN 0.605 nan 8.310 nan 0.000 0.448 317 D N 1.039 121.541 120.400 0.170 0.000 2.162 317 D HA -0.010 4.630 4.640 0.000 0.000 0.203 317 D C 1.441 177.875 176.300 0.223 0.000 0.967 317 D CA 1.191 55.310 54.000 0.200 0.000 0.840 317 D CB -0.326 40.577 40.800 0.172 0.000 0.972 317 D HN 0.812 nan 8.370 nan 0.000 0.482 318 N N -1.629 117.167 118.700 0.161 0.000 2.143 318 N HA 0.126 4.866 4.740 0.000 0.000 0.229 318 N C 1.081 176.649 175.510 0.096 0.000 1.294 318 N CA 0.493 53.656 53.050 0.188 0.000 0.883 318 N CB 1.709 40.332 38.487 0.226 0.000 1.148 318 N HN 0.087 nan 8.380 nan 0.000 0.511 319 G N 1.242 110.058 108.800 0.028 0.000 2.162 319 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 319 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 319 G C -0.068 175.054 174.900 0.370 0.000 0.976 319 G CA 0.497 45.644 45.100 0.079 0.000 0.655 319 G HN 0.568 nan 8.290 nan 0.000 0.533 320 S N 0.453 116.337 115.700 0.306 0.000 2.516 320 S HA 0.479 4.949 4.470 0.000 0.000 0.282 320 S C 1.448 176.329 174.600 0.469 0.000 1.286 320 S CA 1.204 59.592 58.200 0.313 0.000 1.066 320 S CB 0.616 63.921 63.200 0.176 0.000 0.884 320 S HN 1.212 nan 8.310 nan 0.000 0.491 321 T N 3.535 118.349 114.554 0.432 0.000 3.228 321 T HA 0.275 4.625 4.350 0.000 0.000 0.278 321 T C 0.421 175.321 174.700 0.333 0.000 1.014 321 T CA -0.482 61.862 62.100 0.407 0.000 0.904 321 T CB -0.383 68.615 68.868 0.216 0.000 1.110 321 T HN 0.577 nan 8.240 nan 0.000 0.541 322 L N 1.852 123.245 121.223 0.284 0.000 2.513 322 L HA 0.225 4.565 4.340 0.000 0.000 0.272 322 L C 0.405 177.428 176.870 0.255 0.000 1.187 322 L CA 0.683 55.650 54.840 0.212 0.000 0.895 322 L CB 0.111 42.269 42.059 0.164 0.000 1.147 322 L HN 0.543 nan 8.230 nan 0.000 0.483 323 S N 1.482 117.295 115.700 0.188 0.000 2.765 323 S HA -0.192 4.279 4.470 0.000 0.000 0.266 323 S C 0.441 175.103 174.600 0.104 0.000 1.302 323 S CA 0.736 59.026 58.200 0.150 0.000 1.274 323 S CB -1.464 61.836 63.200 0.166 0.000 1.559 323 S HN 1.065 nan 8.310 nan 0.000 0.658 324 A N 1.010 123.846 122.820 0.027 0.000 2.462 324 A HA 0.516 4.836 4.320 0.000 0.000 0.243 324 A C 1.496 178.971 177.584 -0.181 0.000 1.076 324 A CA 0.317 52.141 52.037 -0.356 0.000 0.773 324 A CB 0.326 18.956 19.000 -0.616 0.000 1.010 324 A HN 1.253 nan 8.150 nan 0.000 0.493 325 V N -0.409 119.380 119.914 -0.209 0.000 3.354 325 V HA 0.064 4.185 4.120 0.000 0.000 0.258 325 V C 0.783 176.823 176.094 -0.089 0.000 1.159 325 V CA 1.329 63.558 62.300 -0.117 0.000 1.125 325 V CB -0.720 31.039 31.823 -0.107 0.000 0.774 325 V HN 0.933 nan 8.190 nan 0.000 0.464 326 N N -0.952 117.690 118.700 -0.096 0.000 2.365 326 N HA 0.297 5.037 4.740 0.000 0.000 0.257 326 N C -0.922 174.611 175.510 0.039 0.000 1.287 326 N CA -0.418 52.606 53.050 -0.044 0.000 0.882 326 N CB 0.423 38.877 38.487 -0.054 0.000 1.250 326 N HN 0.525 nan 8.380 nan 0.000 0.507 327 F N 0.415 120.239 119.950 -0.209 0.000 2.631 327 F HA 0.562 5.090 4.527 0.000 0.000 0.308 327 F C -2.452 173.272 175.800 -0.127 0.000 1.097 327 F CA -1.872 56.002 58.000 -0.210 0.000 0.952 327 F CB 2.312 41.104 39.000 -0.347 0.000 1.307 327 F HN -0.211 nan 8.300 nan 0.000 0.450 328 P HA 0.112 nan 4.420 nan 0.000 0.268 328 P C -1.533 175.876 177.300 0.182 0.000 1.205 328 P CA 0.033 63.141 63.100 0.013 0.000 0.771 328 P CB 0.481 32.155 31.700 -0.042 0.000 0.858 329 E N 1.320 121.598 120.200 0.130 0.000 2.130 329 E HA 0.367 4.717 4.350 0.000 0.000 0.284 329 E C -0.768 175.834 176.600 0.004 0.000 1.018 329 E CA -0.555 55.922 56.400 0.129 0.000 0.817 329 E CB 0.882 30.649 29.700 0.113 0.000 1.078 329 E HN 0.123 nan 8.360 nan 0.000 0.396 330 V N 2.234 122.139 119.914 -0.016 0.000 2.789 330 V HA 0.504 4.624 4.120 0.000 0.000 0.311 330 V C -0.554 175.412 176.094 -0.214 0.000 1.073 330 V CA -0.651 61.356 62.300 -0.489 0.000 0.921 330 V CB 2.223 33.780 31.823 -0.443 0.000 1.009 330 V HN 0.571 nan 8.190 nan 0.000 0.426 331 S N 3.706 119.223 115.700 -0.305 0.000 2.649 331 S HA 0.733 5.203 4.470 0.000 0.000 0.274 331 S C -1.938 172.754 174.600 0.153 0.000 1.176 331 S CA -0.327 57.889 58.200 0.027 0.000 0.988 331 S CB 1.219 64.480 63.200 0.101 0.000 1.071 331 S HN 0.553 nan 8.310 nan 0.000 0.478 332 L N 5.895 127.191 121.223 0.123 0.000 2.381 332 L HA 0.693 5.033 4.340 0.000 0.000 0.274 332 L C -2.374 174.517 176.870 0.035 0.000 0.988 332 L CA -1.683 53.237 54.840 0.134 0.000 0.824 332 L CB 1.443 43.575 42.059 0.123 0.000 1.263 332 L HN 0.469 nan 8.230 nan 0.000 0.410 333 P HA 0.139 nan 4.420 nan 0.000 0.267 333 P C -0.876 176.220 177.300 -0.340 0.000 1.200 333 P CA -0.038 62.934 63.100 -0.212 0.000 0.772 333 P CB 0.368 31.883 31.700 -0.309 0.000 0.855 334 L N 4.150 125.225 121.223 -0.246 0.000 2.325 334 L HA 0.149 4.489 4.340 0.000 0.000 0.284 334 L C 0.800 177.579 176.870 -0.151 0.000 1.089 334 L CA 0.090 54.856 54.840 -0.123 0.000 0.836 334 L CB 0.016 42.036 42.059 -0.064 0.000 1.184 334 L HN 0.515 nan 8.230 nan 0.000 0.444 335 H N 2.872 121.991 119.070 0.081 0.000 2.549 335 H HA 0.305 4.861 4.556 0.000 0.000 0.253 335 H C 0.894 176.254 175.328 0.053 0.000 1.170 335 H CA 0.153 56.230 56.048 0.050 0.000 0.943 335 H CB 0.733 30.523 29.762 0.046 0.000 1.849 335 H HN 0.852 nan 8.280 nan 0.000 0.603 336 G N 0.328 109.215 108.800 0.145 0.000 2.697 336 G HA2 0.061 4.021 3.960 0.000 0.000 0.240 336 G HA3 0.061 4.021 3.960 0.000 0.000 0.240 336 G C 0.494 175.515 174.900 0.201 0.000 1.346 336 G CA 0.143 45.310 45.100 0.111 0.000 0.887 336 G HN 1.107 nan 8.290 nan 0.000 0.569 337 G N -1.395 107.497 108.800 0.154 0.000 2.642 337 G HA2 0.242 4.202 3.960 0.000 0.000 0.231 337 G HA3 0.242 4.202 3.960 0.000 0.000 0.231 337 G C -0.248 174.777 174.900 0.209 0.000 1.338 337 G CA 0.934 46.118 45.100 0.140 0.000 0.883 337 G HN 1.615 nan 8.290 nan 0.000 0.570 338 R N -0.154 120.410 120.500 0.107 0.000 2.407 338 R HA 0.774 5.115 4.340 0.000 0.000 0.303 338 R C 0.311 176.544 176.300 -0.111 0.000 0.981 338 R CA -0.746 55.383 56.100 0.049 0.000 0.905 338 R CB 1.424 31.741 30.300 0.028 0.000 1.099 338 R HN 0.749 nan 8.270 nan 0.000 0.459 339 R N 2.915 123.190 120.500 -0.376 0.000 2.393 339 R HA 0.530 4.870 4.340 0.000 0.000 0.315 339 R C -1.123 175.001 176.300 -0.293 0.000 0.952 339 R CA -0.282 55.521 56.100 -0.494 0.000 0.842 339 R CB 0.547 30.146 30.300 -1.169 0.000 1.163 339 R HN 0.551 nan 8.270 nan 0.000 0.450 343 I N 7.069 127.728 120.570 0.149 0.000 2.378 343 I HA 0.314 4.484 4.170 0.000 0.000 0.291 343 I C 0.029 176.163 176.117 0.028 0.000 0.992 343 I CA -0.506 60.894 61.300 0.167 0.000 1.154 343 I CB 1.338 39.446 38.000 0.179 0.000 1.315 343 I HN 0.529 nan 8.210 nan 0.000 0.448 344 H N 3.514 122.606 119.070 0.037 0.000 2.960 344 H HA 0.475 5.031 4.556 0.000 0.000 0.323 344 H C -1.352 173.987 175.328 0.018 0.000 1.326 344 H CA -1.111 54.959 56.048 0.037 0.000 1.124 344 H CB 0.838 30.718 29.762 0.198 0.000 1.853 344 H HN 0.424 nan 8.280 nan 0.000 0.536 345 E N 0.715 121.000 120.200 0.141 0.000 2.373 345 E HA 0.001 4.351 4.350 0.000 0.000 0.267 345 E C 0.216 176.896 176.600 0.135 0.000 1.032 345 E CA -0.500 55.938 56.400 0.064 0.000 0.889 345 E CB 0.902 30.638 29.700 0.060 0.000 0.984 345 E HN 0.340 nan 8.360 nan 0.000 0.425 346 N N 3.498 122.229 118.700 0.051 0.000 3.105 346 N HA -0.054 4.686 4.740 0.000 0.000 0.309 346 N C -0.721 174.840 175.510 0.085 0.000 1.291 346 N CA 0.158 53.256 53.050 0.079 0.000 1.153 346 N CB -0.216 38.281 38.487 0.016 0.000 1.447 346 N HN 0.375 nan 8.380 nan 0.000 0.555 347 R N -0.469 120.097 120.500 0.110 0.000 2.598 347 R HA 0.623 4.963 4.340 0.000 0.000 0.279 347 R C -2.526 173.806 176.300 0.052 0.000 0.984 347 R CA -1.497 54.642 56.100 0.065 0.000 0.999 347 R CB 0.108 30.440 30.300 0.053 0.000 1.114 347 R HN -0.081 nan 8.270 nan 0.000 0.493 348 P HA 0.162 nan 4.420 nan 0.000 0.274 348 P C 0.450 177.750 177.300 -0.000 0.000 1.237 348 P CA 0.664 63.775 63.100 0.017 0.000 0.793 348 P CB 0.949 32.656 31.700 0.012 0.000 0.977 349 G N -0.139 108.652 108.800 -0.014 0.000 2.234 349 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 349 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 349 G C 0.975 175.832 174.900 -0.071 0.000 0.997 349 G CA 0.269 45.349 45.100 -0.034 0.000 0.623 349 G HN 0.520 nan 8.290 nan 0.000 0.514 350 V N 0.716 120.572 119.914 -0.097 0.000 2.270 350 V HA 0.053 4.173 4.120 0.000 0.000 0.245 350 V C 2.559 178.515 176.094 -0.229 0.000 1.043 350 V CA 2.773 64.943 62.300 -0.217 0.000 1.014 350 V CB -0.217 31.375 31.823 -0.385 0.000 0.645 350 V HN 0.458 nan 8.190 nan 0.000 0.447 351 L N 0.374 121.513 121.223 -0.140 0.000 2.079 351 L HA -0.127 4.214 4.340 0.000 0.000 0.210 351 L C 2.605 179.435 176.870 -0.066 0.000 1.081 351 L CA 2.804 57.594 54.840 -0.084 0.000 0.752 351 L CB -1.220 40.830 42.059 -0.015 0.000 0.896 351 L HN 0.425 nan 8.230 nan 0.000 0.433 352 T N -0.707 113.812 114.554 -0.059 0.000 2.737 352 T HA -0.148 4.203 4.350 0.000 0.000 0.265 352 T C 1.892 176.550 174.700 -0.070 0.000 1.038 352 T CA 1.271 63.343 62.100 -0.046 0.000 1.144 352 T CB -0.343 68.503 68.868 -0.036 0.000 0.866 352 T HN 0.486 nan 8.240 nan 0.000 0.434 353 A N 1.641 124.398 122.820 -0.104 0.000 1.940 353 A HA -0.045 4.276 4.320 0.000 0.000 0.219 353 A C 2.223 179.699 177.584 -0.180 0.000 1.176 353 A CA 1.093 53.051 52.037 -0.132 0.000 0.631 353 A CB -0.745 18.168 19.000 -0.146 0.000 0.814 353 A HN 0.344 nan 8.150 nan 0.000 0.446 354 L N 0.145 121.250 121.223 -0.197 0.000 1.989 354 L HA -0.222 4.118 4.340 0.000 0.000 0.211 354 L C 2.164 178.961 176.870 -0.122 0.000 1.071 354 L CA 2.262 56.975 54.840 -0.211 0.000 0.749 354 L CB -1.997 40.002 42.059 -0.100 0.000 0.890 354 L HN 0.545 nan 8.230 nan 0.000 0.431 355 N N -0.209 118.496 118.700 0.009 0.000 2.025 355 N HA -0.263 4.478 4.740 0.000 0.000 0.194 355 N C 1.837 177.360 175.510 0.022 0.000 1.044 355 N CA 1.393 54.497 53.050 0.091 0.000 0.851 355 N CB -0.121 38.399 38.487 0.056 0.000 1.036 355 N HN 0.272 nan 8.380 nan 0.000 0.422 356 K N 1.354 121.730 120.400 -0.039 0.000 2.089 356 K HA -0.187 4.133 4.320 0.000 0.000 0.210 356 K C 1.896 178.440 176.600 -0.093 0.000 1.048 356 K CA 1.271 57.528 56.287 -0.051 0.000 0.926 356 K CB -0.170 32.294 32.500 -0.061 0.000 0.714 356 K HN 0.204 nan 8.250 nan 0.000 0.448 357 I N 0.163 120.609 120.570 -0.207 0.000 2.226 357 I HA -0.261 3.909 4.170 0.000 0.000 0.245 357 I C 1.810 177.743 176.117 -0.307 0.000 1.100 357 I CA 1.261 62.365 61.300 -0.326 0.000 1.374 357 I CB -0.279 37.388 38.000 -0.554 0.000 1.057 357 I HN 0.121 nan 8.210 nan 0.000 0.413 358 F N 0.720 120.656 119.950 -0.023 0.000 2.367 358 F HA 0.028 4.555 4.527 0.000 0.000 0.298 358 F C 2.511 178.305 175.800 -0.010 0.000 1.094 358 F CA 0.758 58.750 58.000 -0.014 0.000 1.409 358 F CB -0.962 38.028 39.000 -0.015 0.000 1.064 358 F HN -0.037 nan 8.300 nan 0.000 0.528 359 A N 0.207 123.105 122.820 0.130 0.000 1.855 359 A HA -0.175 4.145 4.320 0.000 0.000 0.215 359 A C 2.172 179.784 177.584 0.047 0.000 1.191 359 A CA 1.639 53.722 52.037 0.076 0.000 0.613 359 A CB -0.770 18.257 19.000 0.044 0.000 0.829 359 A HN 0.368 nan 8.150 nan 0.000 0.442 360 E N -0.218 119.993 120.200 0.019 0.000 2.085 360 E HA -0.245 4.105 4.350 0.000 0.000 0.194 360 E C 2.022 178.635 176.600 0.021 0.000 0.994 360 E CA 1.512 57.916 56.400 0.007 0.000 0.801 360 E CB -0.220 29.469 29.700 -0.018 0.000 0.743 360 E HN 0.728 nan 8.360 nan 0.000 0.453 361 Q N -0.457 119.365 119.800 0.037 0.000 2.482 361 Q HA 0.045 4.386 4.340 0.000 0.000 0.209 361 Q C 0.734 176.775 176.000 0.069 0.000 0.961 361 Q CA 0.355 56.191 55.803 0.056 0.000 0.945 361 Q CB 0.460 29.247 28.738 0.083 0.000 1.012 361 Q HN 0.352 nan 8.270 nan 0.000 0.515 362 G N 1.145 109.985 108.800 0.067 0.000 2.366 362 G HA2 -0.250 3.710 3.960 0.000 0.000 0.299 362 G HA3 -0.250 3.710 3.960 0.000 0.000 0.299 362 G C -0.196 174.743 174.900 0.065 0.000 1.020 362 G CA 0.083 45.217 45.100 0.058 0.000 1.026 362 G HN 0.208 nan 8.290 nan 0.000 0.512 363 V N 0.709 120.683 119.914 0.100 0.000 2.581 363 V HA 0.486 4.606 4.120 0.000 0.000 0.303 363 V C 0.077 176.184 176.094 0.021 0.000 1.041 363 V CA -1.323 61.020 62.300 0.072 0.000 0.907 363 V CB 1.902 33.800 31.823 0.126 0.000 0.994 363 V HN 0.399 nan 8.190 nan 0.000 0.442 364 N N 3.430 122.113 118.700 -0.029 0.000 2.456 364 N HA 0.506 5.246 4.740 0.000 0.000 0.288 364 N C -0.649 174.781 175.510 -0.133 0.000 1.059 364 N CA -0.332 52.684 53.050 -0.057 0.000 0.946 364 N CB 2.176 40.645 38.487 -0.031 0.000 1.150 364 N HN 0.516 nan 8.380 nan 0.000 0.479 365 I N 1.783 122.260 120.570 -0.155 0.000 2.337 365 I HA 0.113 4.283 4.170 0.000 0.000 0.291 365 I C 1.353 177.408 176.117 -0.103 0.000 1.046 365 I CA -0.218 60.962 61.300 -0.201 0.000 1.324 365 I CB 1.157 39.034 38.000 -0.204 0.000 1.409 365 I HN 0.587 nan 8.210 nan 0.000 0.494 366 A N 5.557 128.328 122.820 -0.082 0.000 1.975 366 A HA 0.569 4.889 4.320 0.000 0.000 0.215 366 A C 0.969 178.550 177.584 -0.005 0.000 1.170 366 A CA 0.953 52.973 52.037 -0.028 0.000 0.656 366 A CB 0.128 19.128 19.000 0.000 0.000 0.821 366 A HN 0.757 nan 8.150 nan 0.000 0.449 367 A N -1.336 121.476 122.820 -0.013 0.000 2.589 367 A HA 0.660 4.981 4.320 0.000 0.000 0.296 367 A C -1.001 176.582 177.584 -0.001 0.000 1.062 367 A CA -0.300 51.745 52.037 0.013 0.000 0.686 367 A CB 0.940 19.980 19.000 0.066 0.000 1.282 367 A HN 0.340 nan 8.150 nan 0.000 0.404 368 Q N 0.602 120.414 119.800 0.020 0.000 2.284 368 Q HA 0.560 4.900 4.340 0.000 0.000 0.269 368 Q C -2.529 173.533 176.000 0.103 0.000 1.026 368 Q CA -0.570 55.258 55.803 0.042 0.000 0.831 368 Q CB 2.019 30.768 28.738 0.019 0.000 1.322 368 Q HN 0.861 nan 8.270 nan 0.000 0.419 369 Y N 5.317 125.602 120.300 -0.025 0.000 2.349 369 Y HA 0.437 4.987 4.550 0.001 0.000 0.324 369 Y C -1.990 173.892 175.900 -0.031 0.000 1.005 369 Y CA -1.262 56.829 58.100 -0.015 0.000 1.240 369 Y CB 1.253 39.708 38.460 -0.008 0.000 1.117 369 Y HN 0.627 nan 8.280 nan 0.000 0.463 370 L N 6.373 127.824 121.223 0.381 0.000 2.322 370 L HA 0.641 4.982 4.340 0.000 0.000 0.281 370 L C -1.559 175.469 176.870 0.264 0.000 1.014 370 L CA -0.450 54.523 54.840 0.222 0.000 0.815 370 L CB 1.815 43.970 42.059 0.160 0.000 1.247 370 L HN 0.795 nan 8.230 nan 0.000 0.421 371 Q N 2.830 122.730 119.800 0.167 0.000 2.389 371 Q HA 0.717 5.057 4.340 0.000 0.000 0.277 371 Q C -0.976 175.066 176.000 0.069 0.000 1.082 371 Q CA -0.371 55.522 55.803 0.150 0.000 0.810 371 Q CB 2.254 31.080 28.738 0.147 0.000 1.374 371 Q HN 0.887 nan 8.270 nan 0.000 0.422 372 T N -0.930 113.648 114.554 0.041 0.000 2.831 372 T HA 0.927 5.278 4.350 0.000 0.000 0.287 372 T C -0.093 174.585 174.700 -0.036 0.000 1.070 372 T CA 0.101 62.188 62.100 -0.022 0.000 1.010 372 T CB 1.311 70.177 68.868 -0.005 0.000 1.264 372 T HN 0.774 nan 8.240 nan 0.000 0.532 373 S N -0.094 115.563 115.700 -0.071 0.000 4.205 373 S HA 0.759 5.230 4.470 0.000 0.000 0.268 373 S C 1.793 176.360 174.600 -0.056 0.000 1.082 373 S CA 0.047 58.209 58.200 -0.064 0.000 1.431 373 S CB 0.201 63.340 63.200 -0.101 0.000 1.370 373 S HN 1.312 nan 8.310 nan 0.000 0.740 374 A N 1.184 123.966 122.820 -0.063 0.000 1.873 374 A HA 0.100 4.421 4.320 0.000 0.000 0.211 374 A C 1.232 178.788 177.584 -0.047 0.000 1.218 374 A CA 1.905 53.912 52.037 -0.049 0.000 0.659 374 A CB -1.300 17.669 19.000 -0.052 0.000 0.853 374 A HN 0.846 nan 8.150 nan 0.000 0.466 378 Y N 1.449 121.601 120.300 -0.246 0.000 2.373 378 Y HA 0.746 5.296 4.550 0.000 0.000 0.336 378 Y C -1.279 174.687 175.900 0.110 0.000 0.979 378 Y CA -1.525 56.552 58.100 -0.039 0.000 1.080 378 Y CB 2.160 40.639 38.460 0.031 0.000 1.190 378 Y HN 0.792 nan 8.280 nan 0.000 0.446 379 V N 7.322 127.133 119.914 -0.171 0.000 2.686 379 V HA 0.728 4.848 4.120 0.000 0.000 0.306 379 V C -1.818 174.098 176.094 -0.297 0.000 1.065 379 V CA -0.596 61.602 62.300 -0.170 0.000 0.894 379 V CB 1.962 33.852 31.823 0.112 0.000 1.004 379 V HN 0.604 nan 8.190 nan 0.000 0.424 380 V N 7.914 127.658 119.914 -0.283 0.000 2.435 380 V HA 0.592 4.712 4.120 0.000 0.000 0.290 380 V C -0.177 175.888 176.094 -0.050 0.000 1.030 380 V CA -0.416 61.778 62.300 -0.177 0.000 0.881 380 V CB 1.655 33.367 31.823 -0.183 0.000 0.983 380 V HN 0.724 nan 8.190 nan 0.000 0.445 381 I N 3.367 123.914 120.570 -0.038 0.000 2.498 381 I HA 0.457 4.627 4.170 0.000 0.000 0.290 381 I C -1.100 174.951 176.117 -0.109 0.000 1.032 381 I CA -0.589 60.676 61.300 -0.057 0.000 1.073 381 I CB 2.237 40.211 38.000 -0.044 0.000 1.251 381 I HN 0.454 nan 8.210 nan 0.000 0.426 382 D N 7.017 127.355 120.400 -0.103 0.000 2.233 382 D HA 0.594 5.235 4.640 0.000 0.000 0.240 382 D C -0.496 175.716 176.300 -0.147 0.000 1.074 382 D CA -0.031 53.916 54.000 -0.088 0.000 0.838 382 D CB 1.707 42.507 40.800 0.000 0.000 1.124 382 D HN 0.442 nan 8.370 nan 0.000 0.475 383 I N -1.881 118.595 120.570 -0.156 0.000 2.892 383 I HA 0.553 4.724 4.170 0.000 0.000 0.306 383 I C -0.622 175.447 176.117 -0.080 0.000 1.078 383 I CA -0.998 60.183 61.300 -0.198 0.000 1.032 383 I CB 2.374 40.169 38.000 -0.341 0.000 1.229 383 I HN -0.032 nan 8.210 nan 0.000 0.435 384 E N 3.481 123.640 120.200 -0.067 0.000 2.035 384 E HA 0.711 5.061 4.350 0.000 0.000 0.271 384 E C -0.665 175.933 176.600 -0.003 0.000 0.953 384 E CA -0.498 55.891 56.400 -0.018 0.000 0.777 384 E CB 1.436 31.127 29.700 -0.014 0.000 1.104 384 E HN 0.795 nan 8.360 nan 0.000 0.408 385 A N 3.278 126.108 122.820 0.016 0.000 2.567 385 A HA 0.377 4.697 4.320 0.000 0.000 0.291 385 A C -1.539 176.070 177.584 0.041 0.000 1.048 385 A CA -1.094 50.962 52.037 0.032 0.000 0.661 385 A CB 1.043 20.070 19.000 0.044 0.000 1.288 385 A HN 0.445 nan 8.150 nan 0.000 0.424 386 D N 0.475 120.901 120.400 0.042 0.000 2.344 386 D HA 0.373 5.014 4.640 0.000 0.000 0.244 386 D C 1.124 177.454 176.300 0.050 0.000 1.134 386 D CA -0.178 53.848 54.000 0.043 0.000 0.930 386 D CB 0.700 41.522 40.800 0.036 0.000 1.175 386 D HN 0.579 nan 8.370 nan 0.000 0.437 387 E N 0.385 120.615 120.200 0.050 0.000 2.086 387 E HA -0.243 4.108 4.350 0.000 0.000 0.200 387 E C 1.057 177.688 176.600 0.050 0.000 1.012 387 E CA 1.208 57.640 56.400 0.054 0.000 0.812 387 E CB 0.083 29.813 29.700 0.051 0.000 0.743 387 E HN 0.462 nan 8.360 nan 0.000 0.453 388 D N 0.157 120.583 120.400 0.043 0.000 2.160 388 D HA -0.199 4.441 4.640 0.000 0.000 0.189 388 D C 2.102 178.429 176.300 0.045 0.000 1.003 388 D CA 1.617 55.640 54.000 0.039 0.000 0.846 388 D CB -0.426 40.394 40.800 0.033 0.000 0.949 388 D HN 0.108 nan 8.370 nan 0.000 0.446 389 V N 1.696 121.641 119.914 0.051 0.000 2.427 389 V HA -0.216 3.905 4.120 0.000 0.000 0.248 389 V C 2.589 178.733 176.094 0.084 0.000 1.051 389 V CA 1.646 63.985 62.300 0.064 0.000 1.048 389 V CB -0.886 30.980 31.823 0.071 0.000 0.666 389 V HN 0.195 nan 8.190 nan 0.000 0.456 390 A N -0.114 122.757 122.820 0.084 0.000 1.849 390 A HA -0.266 4.054 4.320 0.000 0.000 0.217 390 A C 2.244 179.880 177.584 0.086 0.000 1.202 390 A CA 1.981 54.077 52.037 0.098 0.000 0.629 390 A CB -0.661 18.384 19.000 0.075 0.000 0.834 390 A HN 0.466 nan 8.150 nan 0.000 0.447 391 E N -0.066 120.172 120.200 0.064 0.000 2.130 391 E HA -0.197 4.153 4.350 0.000 0.000 0.196 391 E C 1.983 178.609 176.600 0.043 0.000 0.998 391 E CA 1.224 57.656 56.400 0.052 0.000 0.806 391 E CB -0.227 29.500 29.700 0.044 0.000 0.738 391 E HN 0.446 nan 8.360 nan 0.000 0.459 392 K N 0.072 120.497 120.400 0.041 0.000 2.097 392 K HA -0.030 4.290 4.320 0.000 0.000 0.205 392 K C 1.999 178.604 176.600 0.010 0.000 1.050 392 K CA 0.992 57.294 56.287 0.024 0.000 0.938 392 K CB -0.359 32.155 32.500 0.024 0.000 0.718 392 K HN 0.090 nan 8.250 nan 0.000 0.442 393 A N 1.357 124.195 122.820 0.029 0.000 1.929 393 A HA -0.103 4.217 4.320 0.000 0.000 0.216 393 A C 2.199 179.775 177.584 -0.014 0.000 1.176 393 A CA 0.916 52.942 52.037 -0.017 0.000 0.628 393 A CB -0.477 18.590 19.000 0.110 0.000 0.816 393 A HN 0.208 nan 8.150 nan 0.000 0.444 394 L N -0.285 120.966 121.223 0.047 0.000 1.989 394 L HA -0.225 4.115 4.340 0.000 0.000 0.211 394 L C 2.384 179.276 176.870 0.037 0.000 1.071 394 L CA 2.409 57.284 54.840 0.058 0.000 0.749 394 L CB -0.775 41.322 42.059 0.064 0.000 0.890 394 L HN 0.354 nan 8.230 nan 0.000 0.431 395 Q N 0.647 120.461 119.800 0.023 0.000 2.112 395 Q HA -0.056 4.285 4.340 0.000 0.000 0.206 395 Q C 1.329 177.330 176.000 0.001 0.000 0.987 395 Q CA 1.221 57.033 55.803 0.015 0.000 0.858 395 Q CB -1.162 27.582 28.738 0.011 0.000 0.905 395 Q HN 0.669 nan 8.270 nan 0.000 0.420 399 A N 1.507 124.351 122.820 0.039 0.000 2.278 399 A HA 0.279 4.599 4.320 0.000 0.000 0.212 399 A C 0.621 178.218 177.584 0.022 0.000 1.213 399 A CA -0.037 52.013 52.037 0.021 0.000 0.840 399 A CB -0.431 18.569 19.000 0.000 0.000 0.866 399 A HN 0.143 nan 8.150 nan 0.000 0.489 400 I N 1.415 122.016 120.570 0.052 0.000 2.471 400 I HA 0.152 4.323 4.170 0.000 0.000 0.286 400 I C -2.257 173.892 176.117 0.053 0.000 1.079 400 I CA -1.963 59.356 61.300 0.033 0.000 1.398 400 I CB 0.997 39.002 38.000 0.009 0.000 1.403 400 I HN -0.014 nan 8.210 nan 0.000 0.530 401 P HA 0.005 nan 4.420 nan 0.000 0.265 401 P C 0.795 178.127 177.300 0.053 0.000 1.193 401 P CA 0.900 64.018 63.100 0.029 0.000 0.765 401 P CB 0.701 32.407 31.700 0.011 0.000 0.823 402 G N 1.639 110.477 108.800 0.063 0.000 2.195 402 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 402 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 402 G C 0.387 175.371 174.900 0.139 0.000 0.984 402 G CA 0.024 45.180 45.100 0.094 0.000 0.633 402 G HN 0.577 nan 8.290 nan 0.000 0.525 403 T N 0.814 115.445 114.554 0.128 0.000 2.916 403 T HA 0.478 4.828 4.350 0.000 0.000 0.303 403 T C 1.820 176.522 174.700 0.004 0.000 1.025 403 T CA 0.656 62.801 62.100 0.075 0.000 1.142 403 T CB 1.191 70.100 68.868 0.068 0.000 0.947 403 T HN 0.259 nan 8.240 nan 0.000 0.544 404 I N 1.339 121.884 120.570 -0.042 0.000 2.947 404 I HA 0.292 4.463 4.170 0.000 0.000 0.263 404 I C 1.203 177.291 176.117 -0.048 0.000 1.130 404 I CA 0.196 61.478 61.300 -0.030 0.000 1.448 404 I CB 0.333 38.322 38.000 -0.018 0.000 1.222 404 I HN 0.403 nan 8.210 nan 0.000 0.453 405 R N 0.696 121.143 120.500 -0.088 0.000 2.664 405 R HA 0.682 5.022 4.340 0.000 0.000 0.266 405 R C -2.168 174.079 176.300 -0.089 0.000 1.046 405 R CA -0.437 55.629 56.100 -0.057 0.000 0.885 405 R CB 2.205 32.505 30.300 -0.002 0.000 1.254 405 R HN 0.061 nan 8.270 nan 0.000 0.465 406 A N 2.965 125.771 122.820 -0.023 0.000 2.572 406 A HA 0.830 5.151 4.320 0.000 0.000 0.295 406 A C -1.402 176.221 177.584 0.066 0.000 1.072 406 A CA -0.708 51.355 52.037 0.043 0.000 0.691 406 A CB 2.087 21.141 19.000 0.090 0.000 1.291 406 A HN 0.745 nan 8.150 nan 0.000 0.404 407 R N -0.253 120.299 120.500 0.087 0.000 2.710 407 R HA 0.522 4.862 4.340 0.000 0.000 0.270 407 R C -2.081 174.250 176.300 0.050 0.000 1.021 407 R CA -0.844 55.292 56.100 0.060 0.000 0.889 407 R CB 1.964 32.289 30.300 0.041 0.000 1.243 407 R HN 0.594 nan 8.270 nan 0.000 0.464 408 L N 4.123 125.369 121.223 0.038 0.000 2.297 408 L HA 0.324 4.665 4.340 0.000 0.000 0.277 408 L C 0.218 177.088 176.870 0.001 0.000 1.040 408 L CA 0.140 54.991 54.840 0.018 0.000 0.867 408 L CB 0.880 42.963 42.059 0.040 0.000 1.244 408 L HN 0.754 nan 8.230 nan 0.000 0.433 409 L N 4.874 126.054 121.223 -0.072 0.000 2.056 409 L HA -0.046 4.294 4.340 0.000 0.000 0.207 409 L C 0.044 176.953 176.870 0.065 0.000 1.078 409 L CA 1.067 55.872 54.840 -0.057 0.000 0.749 409 L CB -0.498 41.456 42.059 -0.176 0.000 0.901 409 L HN 0.734 nan 8.230 nan 0.000 0.433 410 Y N 0.000 120.326 120.300 0.044 0.000 2.660 410 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 410 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 410 Y CB 0.000 38.478 38.460 0.031 0.000 1.050 410 Y HN 0.000 nan 8.280 nan 0.000 0.758