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 1zuw_1_C DATA FIRST_RESID 2 DATA SEQUENCE LEQPIGVIDS GVGGLTVAKE IMRQLPKENI IYVGDTKRCP YGPRPEEEVL DATA SEQUENCE QYTWELTNYL LENHHIKMLV IACNTATAIA LDDIQRSVGI PVVGVIQPGA DATA SEQUENCE RAAIKVTDNQ HIGVIGTENT IKSNAYEEAL LALNPDLKVE NLACPLLVPF DATA SEQUENCE VESGKFLDQT ADEIVKTSLY PLKDTSIDSL ILGCTHYPIL KEAIQRYMGE DATA SEQUENCE HVNIISSGDE TAREVSTILS YKGLLNQSPI APDHQFLTTG ARDQFAKIAD DATA SEQUENCE DWFXXXXXHV ECISLQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.008 0.000 1.165 2 L CA 0.000 54.843 54.840 0.004 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 E N 1.242 121.445 120.200 0.005 0.000 2.478 3 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 3 E C 0.329 176.938 176.600 0.016 0.000 1.045 3 E CA 0.047 56.451 56.400 0.007 0.000 0.868 3 E CB 0.088 29.787 29.700 -0.001 0.000 0.885 3 E HN 0.488 nan 8.360 nan 0.000 0.505 4 Q N 2.803 122.617 119.800 0.023 0.000 2.395 4 Q HA 0.151 4.491 4.340 -0.000 0.000 0.271 4 Q C -2.022 174.000 176.000 0.038 0.000 1.026 4 Q CA -1.256 54.572 55.803 0.041 0.000 0.900 4 Q CB 0.233 29.004 28.738 0.056 0.000 1.266 4 Q HN 0.208 nan 8.270 nan 0.000 0.430 5 P HA 0.148 nan 4.420 nan 0.000 0.276 5 P C -0.678 176.636 177.300 0.023 0.000 1.261 5 P CA -0.159 62.957 63.100 0.027 0.000 0.800 5 P CB 0.777 32.482 31.700 0.009 0.000 1.066 6 I N 0.326 120.907 120.570 0.018 0.000 2.365 6 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 6 I C 1.186 177.301 176.117 -0.004 0.000 1.004 6 I CA -0.271 61.038 61.300 0.015 0.000 1.311 6 I CB 1.053 39.066 38.000 0.022 0.000 1.401 6 I HN 0.336 nan 8.210 nan 0.000 0.491 7 G N 5.487 114.282 108.800 -0.009 0.000 2.377 7 G HA2 0.568 4.528 3.960 -0.000 0.000 0.299 7 G HA3 0.568 4.528 3.960 -0.000 0.000 0.299 7 G C -0.862 174.023 174.900 -0.026 0.000 1.150 7 G CA -0.260 44.822 45.100 -0.030 0.000 0.847 7 G HN 0.373 nan 8.290 nan 0.000 0.501 8 V N 3.449 123.337 119.914 -0.043 0.000 2.525 8 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 8 V C 0.041 176.003 176.094 -0.220 0.000 1.034 8 V CA -0.630 61.641 62.300 -0.048 0.000 0.863 8 V CB 1.282 33.167 31.823 0.104 0.000 0.999 8 V HN 0.816 nan 8.190 nan 0.000 0.423 9 I N 0.902 121.354 120.570 -0.197 0.000 2.603 9 I HA 0.996 5.166 4.170 -0.000 0.000 0.300 9 I C -0.892 175.087 176.117 -0.229 0.000 1.017 9 I CA -0.386 60.759 61.300 -0.258 0.000 1.098 9 I CB 2.241 40.172 38.000 -0.115 0.000 1.279 9 I HN 0.623 nan 8.210 nan 0.000 0.437 10 D N 1.598 121.839 120.400 -0.266 0.000 2.639 10 D HA 0.281 4.921 4.640 -0.000 0.000 0.271 10 D C 0.346 176.528 176.300 -0.197 0.000 1.254 10 D CA -0.138 53.769 54.000 -0.155 0.000 0.810 10 D CB 2.143 42.914 40.800 -0.048 0.000 1.351 10 D HN 0.630 nan 8.370 nan 0.000 0.427 11 S N -0.078 115.423 115.700 -0.333 0.000 2.561 11 S HA 0.447 4.917 4.470 -0.000 0.000 0.225 11 S C 1.077 175.543 174.600 -0.224 0.000 0.977 11 S CA 0.895 58.681 58.200 -0.689 0.000 0.926 11 S CB 0.081 62.544 63.200 -1.228 0.000 0.769 11 S HN 0.698 nan 8.310 nan 0.000 0.533 12 G N 0.400 109.207 108.800 0.011 0.000 2.725 12 G HA2 0.260 4.220 3.960 -0.000 0.000 0.098 12 G HA3 0.260 4.220 3.960 -0.000 0.000 0.098 12 G C 0.055 175.164 174.900 0.348 0.000 1.188 12 G CA 0.061 45.268 45.100 0.177 0.000 1.237 12 G HN 0.313 nan 8.290 nan 0.000 0.596 13 V N 1.932 121.929 119.914 0.138 0.000 3.354 13 V HA 0.244 4.364 4.120 -0.000 0.000 0.258 13 V C 2.771 178.863 176.094 -0.004 0.000 1.159 13 V CA 1.696 63.879 62.300 -0.195 0.000 1.125 13 V CB 0.066 31.386 31.823 -0.840 0.000 0.774 13 V HN 0.865 nan 8.190 nan 0.000 0.464 14 G N 1.218 110.118 108.800 0.166 0.000 2.448 14 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 14 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 14 G C 1.566 176.613 174.900 0.245 0.000 1.127 14 G CA 0.866 46.047 45.100 0.136 0.000 0.766 14 G HN 0.582 nan 8.290 nan 0.000 0.552 15 G N 0.724 109.721 108.800 0.328 0.000 2.535 15 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 15 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 15 G C 1.628 176.739 174.900 0.353 0.000 1.122 15 G CA 0.284 45.619 45.100 0.392 0.000 0.769 15 G HN 0.451 nan 8.290 nan 0.000 0.549 16 L N 1.314 122.624 121.223 0.144 0.000 2.261 16 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 16 L C 3.205 180.055 176.870 -0.034 0.000 1.114 16 L CA 1.564 56.329 54.840 -0.125 0.000 0.777 16 L CB -0.756 41.123 42.059 -0.299 0.000 0.910 16 L HN 0.414 nan 8.230 nan 0.000 0.440 17 T N -4.103 110.539 114.554 0.147 0.000 2.962 17 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 17 T C 1.637 176.386 174.700 0.080 0.000 1.088 17 T CA 0.895 63.082 62.100 0.145 0.000 1.127 17 T CB -0.226 68.733 68.868 0.151 0.000 0.883 17 T HN 0.132 nan 8.240 nan 0.000 0.493 18 V N 1.317 121.290 119.914 0.098 0.000 2.492 18 V HA 0.254 4.374 4.120 -0.000 0.000 0.241 18 V C 3.187 179.325 176.094 0.074 0.000 1.041 18 V CA 0.926 63.281 62.300 0.091 0.000 1.057 18 V CB -1.133 30.762 31.823 0.121 0.000 0.711 18 V HN 0.580 nan 8.190 nan 0.000 0.468 19 A N 0.248 123.127 122.820 0.097 0.000 1.908 19 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 19 A C 2.240 179.808 177.584 -0.028 0.000 1.181 19 A CA 2.056 54.132 52.037 0.065 0.000 0.627 19 A CB -0.455 18.607 19.000 0.103 0.000 0.818 19 A HN 0.526 nan 8.150 nan 0.000 0.445 20 K N -0.619 119.724 120.400 -0.094 0.000 2.147 20 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 20 K C 1.847 178.413 176.600 -0.058 0.000 1.049 20 K CA 1.212 57.417 56.287 -0.137 0.000 0.936 20 K CB -0.062 32.277 32.500 -0.269 0.000 0.722 20 K HN 0.387 nan 8.250 nan 0.000 0.446 21 E N 0.818 121.007 120.200 -0.019 0.000 2.152 21 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 21 E C 1.990 178.598 176.600 0.013 0.000 0.983 21 E CA 0.776 57.181 56.400 0.008 0.000 0.818 21 E CB -0.012 29.703 29.700 0.025 0.000 0.758 21 E HN 0.346 nan 8.360 nan 0.000 0.467 22 I N 0.500 121.078 120.570 0.013 0.000 2.252 22 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 22 I C 2.467 178.592 176.117 0.015 0.000 1.102 22 I CA 0.953 62.264 61.300 0.018 0.000 1.385 22 I CB -0.225 37.788 38.000 0.022 0.000 1.064 22 I HN 0.075 nan 8.210 nan 0.000 0.414 23 M N -0.277 119.317 119.600 -0.011 0.000 2.213 23 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 23 M C 2.449 178.769 176.300 0.033 0.000 1.062 23 M CA 1.609 56.912 55.300 0.005 0.000 1.105 23 M CB -0.351 32.215 32.600 -0.058 0.000 1.385 23 M HN 0.121 nan 8.290 nan 0.000 0.417 24 R N 0.280 120.790 120.500 0.016 0.000 2.075 24 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 24 R C 1.873 178.190 176.300 0.028 0.000 1.114 24 R CA 1.317 57.431 56.100 0.023 0.000 0.972 24 R CB 0.081 30.390 30.300 0.016 0.000 0.869 24 R HN 0.450 nan 8.270 nan 0.000 0.437 25 Q N -0.521 119.295 119.800 0.027 0.000 2.398 25 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 25 Q C 0.164 176.183 176.000 0.032 0.000 0.932 25 Q CA 0.484 56.305 55.803 0.029 0.000 0.916 25 Q CB 0.728 29.482 28.738 0.028 0.000 1.024 25 Q HN 0.275 nan 8.270 nan 0.000 0.504 26 L N 1.630 122.875 121.223 0.038 0.000 2.625 26 L HA 0.232 4.572 4.340 -0.000 0.000 0.255 26 L C -1.881 175.023 176.870 0.056 0.000 1.493 26 L CA -1.077 53.788 54.840 0.042 0.000 0.796 26 L CB 1.253 43.337 42.059 0.042 0.000 1.064 26 L HN -0.078 nan 8.230 nan 0.000 0.516 27 P HA -0.168 nan 4.420 nan 0.000 0.223 27 P C 0.847 178.187 177.300 0.067 0.000 1.144 27 P CA 1.190 64.333 63.100 0.071 0.000 0.783 27 P CB 0.281 32.013 31.700 0.054 0.000 0.771 28 K N -0.705 119.724 120.400 0.049 0.000 2.400 28 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 28 K C 0.681 177.305 176.600 0.040 0.000 1.033 28 K CA 0.183 56.490 56.287 0.034 0.000 1.021 28 K CB 0.152 32.666 32.500 0.023 0.000 0.808 28 K HN 0.191 nan 8.250 nan 0.000 0.505 29 E N 2.010 122.250 120.200 0.066 0.000 2.338 29 E HA 0.090 4.439 4.350 -0.000 0.000 0.272 29 E C -0.364 176.302 176.600 0.111 0.000 1.029 29 E CA -0.146 56.297 56.400 0.072 0.000 0.872 29 E CB 0.608 30.348 29.700 0.066 0.000 1.015 29 E HN 0.092 nan 8.360 nan 0.000 0.417 30 N N 2.202 120.943 118.700 0.068 0.000 2.525 30 N HA 0.308 5.048 4.740 -0.000 0.000 0.271 30 N C -0.083 175.487 175.510 0.100 0.000 1.194 30 N CA 0.046 53.139 53.050 0.071 0.000 0.964 30 N CB 0.976 39.476 38.487 0.022 0.000 1.126 30 N HN 0.341 nan 8.380 nan 0.000 0.452 31 I N 1.839 122.496 120.570 0.145 0.000 2.582 31 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 31 I C -0.473 175.582 176.117 -0.103 0.000 1.066 31 I CA -0.571 60.735 61.300 0.010 0.000 1.053 31 I CB 2.068 40.015 38.000 -0.088 0.000 1.241 31 I HN 0.209 nan 8.210 nan 0.000 0.421 32 I N 5.767 126.261 120.570 -0.127 0.000 2.410 32 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 32 I C -1.286 174.757 176.117 -0.123 0.000 1.009 32 I CA -0.706 60.471 61.300 -0.205 0.000 1.111 32 I CB 1.688 39.507 38.000 -0.302 0.000 1.262 32 I HN 0.470 nan 8.210 nan 0.000 0.443 33 Y N 7.005 127.135 120.300 -0.283 0.000 2.377 33 Y HA 0.686 5.236 4.550 -0.001 0.000 0.339 33 Y C -1.087 174.759 175.900 -0.090 0.000 1.011 33 Y CA -0.619 57.401 58.100 -0.133 0.000 1.093 33 Y CB 1.511 39.938 38.460 -0.055 0.000 1.201 33 Y HN 0.226 nan 8.280 nan 0.000 0.455 34 V N 5.582 125.242 119.914 -0.423 0.000 2.483 34 V HA 0.633 4.753 4.120 -0.000 0.000 0.297 34 V C -0.061 175.764 176.094 -0.449 0.000 1.027 34 V CA -0.551 61.578 62.300 -0.284 0.000 0.855 34 V CB 1.482 33.219 31.823 -0.144 0.000 0.995 34 V HN 0.997 nan 8.190 nan 0.000 0.424 35 G N 1.370 110.050 108.800 -0.199 0.000 2.478 35 G HA2 0.473 4.433 3.960 -0.000 0.000 0.317 35 G HA3 0.473 4.433 3.960 -0.000 0.000 0.317 35 G C -0.531 174.362 174.900 -0.011 0.000 1.259 35 G CA -0.309 44.774 45.100 -0.028 0.000 0.933 35 G HN 0.633 nan 8.290 nan 0.000 0.478 36 D N 2.166 122.541 120.400 -0.041 0.000 3.085 36 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 36 D C 1.921 178.223 176.300 0.004 0.000 1.232 36 D CA -0.146 53.839 54.000 -0.026 0.000 0.913 36 D CB -0.032 40.793 40.800 0.043 0.000 1.108 36 D HN 0.251 nan 8.370 nan 0.000 0.468 37 T N -0.546 114.041 114.554 0.055 0.000 2.778 37 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 37 T C 1.790 176.522 174.700 0.053 0.000 1.050 37 T CA 1.057 63.210 62.100 0.088 0.000 1.137 37 T CB 0.022 68.991 68.868 0.169 0.000 0.860 37 T HN 0.339 nan 8.240 nan 0.000 0.468 38 K N 0.978 121.389 120.400 0.018 0.000 2.152 38 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 38 K C 1.725 178.328 176.600 0.006 0.000 1.048 38 K CA 1.176 57.464 56.287 0.001 0.000 0.933 38 K CB 0.050 32.530 32.500 -0.034 0.000 0.721 38 K HN 0.256 nan 8.250 nan 0.000 0.447 39 R N -0.598 119.908 120.500 0.010 0.000 2.509 39 R HA 0.165 4.505 4.340 -0.000 0.000 0.300 39 R C 0.100 176.526 176.300 0.210 0.000 0.985 39 R CA -0.375 55.756 56.100 0.053 0.000 1.092 39 R CB 0.180 30.388 30.300 -0.152 0.000 1.237 39 R HN 0.082 nan 8.270 nan 0.000 0.546 40 C N 3.008 122.389 119.300 0.134 0.000 2.676 40 C HA 0.311 4.770 4.460 -0.000 0.000 0.416 40 C C -1.695 173.383 174.990 0.147 0.000 1.299 40 C CA -1.375 57.710 59.018 0.111 0.000 2.048 40 C CB 0.143 27.916 27.740 0.056 0.000 2.713 40 C HN 0.360 nan 8.230 nan 0.000 0.624 41 P HA 0.248 nan 4.420 nan 0.000 0.285 41 P C -0.445 177.070 177.300 0.358 0.000 1.269 41 P CA -0.201 62.998 63.100 0.165 0.000 0.844 41 P CB 0.687 32.445 31.700 0.096 0.000 1.094 42 Y N -0.479 119.878 120.300 0.096 0.000 2.509 42 Y HA 0.063 4.612 4.550 -0.001 0.000 0.270 42 Y C 2.606 178.538 175.900 0.053 0.000 1.103 42 Y CA 0.187 58.346 58.100 0.098 0.000 1.278 42 Y CB -0.036 38.483 38.460 0.098 0.000 1.087 42 Y HN 0.469 nan 8.280 nan 0.000 0.542 43 G N 2.239 111.158 108.800 0.199 0.000 2.513 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 43 G C -0.905 174.049 174.900 0.089 0.000 1.160 43 G CA 0.953 46.121 45.100 0.112 0.000 0.767 43 G HN 0.287 nan 8.290 nan 0.000 0.571 44 P HA 0.206 nan 4.420 nan 0.000 0.274 44 P C 0.349 177.678 177.300 0.049 0.000 1.352 44 P CA -0.276 62.861 63.100 0.062 0.000 0.947 44 P CB 0.483 32.219 31.700 0.060 0.000 1.437 45 R N 1.036 121.567 120.500 0.051 0.000 2.615 45 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 45 R C -2.200 174.079 176.300 -0.036 0.000 1.081 45 R CA -1.837 54.267 56.100 0.007 0.000 1.154 45 R CB -0.728 29.559 30.300 -0.022 0.000 1.063 45 R HN 0.025 nan 8.270 nan 0.000 0.519 46 P HA -0.045 nan 4.420 nan 0.000 0.267 46 P C -0.060 177.178 177.300 -0.103 0.000 1.200 46 P CA 0.250 63.310 63.100 -0.066 0.000 0.772 46 P CB 0.515 32.174 31.700 -0.070 0.000 0.855 47 E N 1.915 122.070 120.200 -0.075 0.000 2.118 47 E HA -0.256 4.093 4.350 -0.000 0.000 0.195 47 E C 1.653 178.184 176.600 -0.116 0.000 0.992 47 E CA 1.357 57.708 56.400 -0.081 0.000 0.804 47 E CB -0.044 29.629 29.700 -0.045 0.000 0.741 47 E HN 0.668 nan 8.360 nan 0.000 0.458 48 E N 1.309 121.444 120.200 -0.109 0.000 2.110 48 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 48 E C 1.718 178.189 176.600 -0.215 0.000 0.988 48 E CA 1.112 57.443 56.400 -0.114 0.000 0.804 48 E CB -0.258 29.392 29.700 -0.084 0.000 0.745 48 E HN 0.333 nan 8.360 nan 0.000 0.458 49 E N 0.881 120.883 120.200 -0.331 0.000 2.072 49 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 49 E C 2.330 178.395 176.600 -0.892 0.000 0.985 49 E CA 1.285 57.269 56.400 -0.692 0.000 0.801 49 E CB 0.044 29.306 29.700 -0.729 0.000 0.750 49 E HN 0.134 nan 8.360 nan 0.000 0.452 50 V N 1.511 121.086 119.914 -0.565 0.000 2.343 50 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 50 V C 2.288 178.203 176.094 -0.299 0.000 1.051 50 V CA 1.279 63.271 62.300 -0.513 0.000 1.036 50 V CB -0.383 31.283 31.823 -0.262 0.000 0.654 50 V HN 0.224 nan 8.190 nan 0.000 0.451 51 L N 0.099 121.213 121.223 -0.182 0.000 2.017 51 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 51 L C 2.513 179.423 176.870 0.067 0.000 1.073 51 L CA 2.208 57.023 54.840 -0.041 0.000 0.745 51 L CB -0.975 41.098 42.059 0.023 0.000 0.894 51 L HN 0.439 nan 8.230 nan 0.000 0.432 52 Q N -1.573 118.216 119.800 -0.018 0.000 2.030 52 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 52 Q C 2.213 178.347 176.000 0.223 0.000 0.986 52 Q CA 2.123 57.983 55.803 0.094 0.000 0.843 52 Q CB -0.353 28.373 28.738 -0.019 0.000 0.904 52 Q HN 0.544 nan 8.270 nan 0.000 0.420 53 Y N 0.773 121.046 120.300 -0.046 0.000 2.224 53 Y HA -0.125 4.424 4.550 -0.000 0.000 0.289 53 Y C 2.595 178.526 175.900 0.052 0.000 1.146 53 Y CA 1.538 59.614 58.100 -0.040 0.000 1.182 53 Y CB -1.126 37.186 38.460 -0.247 0.000 0.983 53 Y HN 0.168 nan 8.280 nan 0.000 0.524 54 T N -1.191 113.464 114.554 0.167 0.000 2.821 54 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 54 T C 1.681 176.420 174.700 0.065 0.000 1.046 54 T CA 1.277 63.441 62.100 0.106 0.000 1.139 54 T CB -0.556 68.306 68.868 -0.011 0.000 0.871 54 T HN 0.454 nan 8.240 nan 0.000 0.454 55 W N 1.689 123.034 121.300 0.075 0.000 2.388 55 W HA -0.038 4.622 4.660 0.000 0.000 0.294 55 W C 2.419 178.985 176.519 0.078 0.000 1.212 55 W CA 0.496 57.876 57.345 0.059 0.000 1.271 55 W CB 0.013 29.495 29.460 0.037 0.000 1.126 55 W HN 0.353 nan 8.180 nan 0.000 0.535 56 E N 0.155 120.572 120.200 0.362 0.000 2.110 56 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 56 E C 2.068 178.806 176.600 0.231 0.000 0.988 56 E CA 1.309 57.863 56.400 0.257 0.000 0.804 56 E CB -0.530 29.287 29.700 0.196 0.000 0.745 56 E HN 0.337 nan 8.360 nan 0.000 0.458 57 L N 0.608 121.948 121.223 0.195 0.000 2.046 57 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 57 L C 2.582 179.562 176.870 0.183 0.000 1.077 57 L CA 1.244 56.175 54.840 0.153 0.000 0.747 57 L CB -0.579 41.538 42.059 0.098 0.000 0.896 57 L HN 0.165 nan 8.230 nan 0.000 0.432 58 T N -0.741 113.904 114.554 0.151 0.000 2.674 58 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 58 T C 1.769 176.583 174.700 0.190 0.000 1.039 58 T CA 1.663 63.837 62.100 0.122 0.000 1.150 58 T CB -0.393 68.490 68.868 0.026 0.000 0.864 58 T HN 0.372 nan 8.240 nan 0.000 0.427 59 N N 0.036 118.899 118.700 0.272 0.000 2.069 59 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 59 N C 1.931 177.521 175.510 0.134 0.000 1.031 59 N CA 1.511 54.686 53.050 0.208 0.000 0.852 59 N CB -0.290 38.321 38.487 0.206 0.000 1.018 59 N HN 0.478 nan 8.380 nan 0.000 0.423 60 Y N 1.363 121.712 120.300 0.081 0.000 2.081 60 Y HA -0.232 4.317 4.550 -0.001 0.000 0.280 60 Y C 2.401 178.346 175.900 0.075 0.000 1.163 60 Y CA 1.541 59.675 58.100 0.058 0.000 1.135 60 Y CB -0.679 37.812 38.460 0.052 0.000 0.970 60 Y HN 0.097 nan 8.280 nan 0.000 0.498 61 L N 0.224 121.514 121.223 0.112 0.000 2.017 61 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 61 L C 2.224 179.081 176.870 -0.021 0.000 1.073 61 L CA 1.770 56.649 54.840 0.065 0.000 0.745 61 L CB -0.922 41.213 42.059 0.127 0.000 0.894 61 L HN 0.394 nan 8.230 nan 0.000 0.432 62 L N -0.968 120.246 121.223 -0.014 0.000 2.141 62 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 62 L C 2.367 179.151 176.870 -0.144 0.000 1.094 62 L CA 1.235 56.044 54.840 -0.051 0.000 0.763 62 L CB -0.527 41.536 42.059 0.005 0.000 0.908 62 L HN 0.360 nan 8.230 nan 0.000 0.437 63 E N -0.376 119.728 120.200 -0.160 0.000 2.299 63 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 63 E C 1.337 177.751 176.600 -0.311 0.000 0.998 63 E CA 0.365 56.643 56.400 -0.203 0.000 0.851 63 E CB 0.139 29.755 29.700 -0.141 0.000 0.795 63 E HN 0.501 nan 8.360 nan 0.000 0.492 64 N N -0.193 118.246 118.700 -0.435 0.000 2.282 64 N HA 0.028 4.768 4.740 -0.000 0.000 0.185 64 N C -0.110 174.873 175.510 -0.879 0.000 1.099 64 N CA 0.454 53.118 53.050 -0.642 0.000 0.878 64 N CB 0.705 38.664 38.487 -0.879 0.000 0.993 64 N HN 0.160 nan 8.380 nan 0.000 0.481 65 H N -0.888 118.031 119.070 -0.252 0.000 2.980 65 H HA 0.255 4.811 4.556 -0.000 0.000 0.367 65 H C -0.919 174.274 175.328 -0.225 0.000 1.206 65 H CA -0.451 55.510 56.048 -0.145 0.000 1.126 65 H CB 1.061 30.766 29.762 -0.094 0.000 1.838 65 H HN 0.011 nan 8.280 nan 0.000 0.552 66 H N 1.694 120.806 119.070 0.070 0.000 2.746 66 H HA 0.262 4.817 4.556 -0.000 0.000 0.269 66 H C 0.420 175.774 175.328 0.042 0.000 1.248 66 H CA -0.356 55.713 56.048 0.034 0.000 1.258 66 H CB -0.064 29.706 29.762 0.013 0.000 1.441 66 H HN 0.342 nan 8.280 nan 0.000 0.508 67 I N -0.567 120.054 120.570 0.085 0.000 2.577 67 I HA 0.339 4.509 4.170 -0.000 0.000 0.305 67 I C 0.992 177.141 176.117 0.055 0.000 0.986 67 I CA -0.915 60.423 61.300 0.062 0.000 1.189 67 I CB 2.078 40.096 38.000 0.031 0.000 1.355 67 I HN 0.442 nan 8.210 nan 0.000 0.476 68 K N 4.550 124.977 120.400 0.046 0.000 2.361 68 K HA 0.363 4.683 4.320 -0.000 0.000 0.194 68 K C 0.114 176.732 176.600 0.030 0.000 1.032 68 K CA 0.078 56.388 56.287 0.039 0.000 1.048 68 K CB 0.646 33.166 32.500 0.035 0.000 0.842 68 K HN 0.832 nan 8.250 nan 0.000 0.526 69 M N 1.193 120.808 119.600 0.025 0.000 2.471 69 M HA 0.312 4.792 4.480 -0.000 0.000 0.284 69 M C -2.340 173.967 176.300 0.010 0.000 1.203 69 M CA -1.126 54.186 55.300 0.019 0.000 0.915 69 M CB 2.207 34.821 32.600 0.022 0.000 1.734 69 M HN 0.086 nan 8.290 nan 0.000 0.485 70 L N 4.621 125.845 121.223 0.002 0.000 2.341 70 L HA 0.791 5.131 4.340 -0.000 0.000 0.278 70 L C -1.792 175.069 176.870 -0.015 0.000 1.005 70 L CA -0.424 54.410 54.840 -0.011 0.000 0.818 70 L CB 2.018 44.063 42.059 -0.023 0.000 1.259 70 L HN 0.550 nan 8.230 nan 0.000 0.418 71 V N 6.589 126.494 119.914 -0.014 0.000 2.448 71 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 71 V C 0.134 176.215 176.094 -0.021 0.000 1.025 71 V CA -0.454 61.842 62.300 -0.007 0.000 0.859 71 V CB 1.649 33.481 31.823 0.015 0.000 0.988 71 V HN 0.601 nan 8.190 nan 0.000 0.431 72 I N 4.451 125.004 120.570 -0.027 0.000 2.281 72 I HA 0.266 4.435 4.170 -0.000 0.000 0.293 72 I C 1.416 177.530 176.117 -0.005 0.000 1.085 72 I CA -0.133 61.148 61.300 -0.032 0.000 1.257 72 I CB 1.300 39.271 38.000 -0.048 0.000 1.430 72 I HN 0.763 nan 8.210 nan 0.000 0.489 73 A N 4.858 127.683 122.820 0.008 0.000 2.066 73 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 73 A C 1.216 178.832 177.584 0.053 0.000 1.157 73 A CA 0.289 52.357 52.037 0.052 0.000 0.670 73 A CB -0.184 18.887 19.000 0.117 0.000 0.804 73 A HN 0.714 nan 8.150 nan 0.000 0.453 74 C N 1.247 120.565 119.300 0.030 0.000 2.482 74 C HA 0.267 4.727 4.460 -0.000 0.000 0.378 74 C C 1.506 176.519 174.990 0.038 0.000 1.284 74 C CA -0.664 58.375 59.018 0.035 0.000 1.826 74 C CB -1.158 26.590 27.740 0.012 0.000 2.473 74 C HN 0.594 nan 8.230 nan 0.000 0.562 75 N N 2.816 121.540 118.700 0.040 0.000 2.244 75 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 75 N C 1.517 177.059 175.510 0.054 0.000 1.016 75 N CA 1.588 54.669 53.050 0.051 0.000 0.866 75 N CB 0.033 38.569 38.487 0.081 0.000 0.980 75 N HN 0.748 nan 8.380 nan 0.000 0.430 76 T N 1.245 115.840 114.554 0.068 0.000 2.737 76 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 76 T C 2.136 176.898 174.700 0.103 0.000 1.038 76 T CA 1.175 63.333 62.100 0.096 0.000 1.144 76 T CB -0.202 68.751 68.868 0.141 0.000 0.866 76 T HN 0.294 nan 8.240 nan 0.000 0.434 77 A N 1.155 124.063 122.820 0.146 0.000 1.933 77 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 77 A C 2.532 180.126 177.584 0.017 0.000 1.175 77 A CA 1.963 54.071 52.037 0.120 0.000 0.628 77 A CB -1.188 17.916 19.000 0.175 0.000 0.814 77 A HN 0.454 nan 8.150 nan 0.000 0.444 78 T N 0.251 114.807 114.554 0.002 0.000 2.708 78 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 78 T C 2.253 176.919 174.700 -0.058 0.000 1.037 78 T CA 1.626 63.700 62.100 -0.044 0.000 1.146 78 T CB -0.456 68.380 68.868 -0.053 0.000 0.865 78 T HN 0.598 nan 8.240 nan 0.000 0.435 79 A N 0.816 123.613 122.820 -0.039 0.000 1.908 79 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 79 A C 2.228 179.793 177.584 -0.032 0.000 1.181 79 A CA 1.339 53.350 52.037 -0.043 0.000 0.627 79 A CB -0.629 18.370 19.000 -0.002 0.000 0.818 79 A HN 0.560 nan 8.150 nan 0.000 0.445 80 I N -1.968 118.590 120.570 -0.021 0.000 2.867 80 I HA 0.025 4.195 4.170 -0.000 0.000 0.265 80 I C 2.292 178.382 176.117 -0.045 0.000 1.162 80 I CA 0.922 62.206 61.300 -0.027 0.000 1.471 80 I CB 0.112 38.097 38.000 -0.025 0.000 1.123 80 I HN 0.329 nan 8.210 nan 0.000 0.440 81 A N -0.229 122.550 122.820 -0.068 0.000 2.358 81 A HA 0.159 4.478 4.320 -0.000 0.000 0.223 81 A C 1.771 179.263 177.584 -0.154 0.000 1.218 81 A CA -0.170 51.795 52.037 -0.120 0.000 0.942 81 A CB -0.087 18.809 19.000 -0.173 0.000 1.005 81 A HN 0.228 nan 8.150 nan 0.000 0.514 82 L N 0.592 121.746 121.223 -0.116 0.000 2.013 82 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 82 L C 1.588 178.398 176.870 -0.099 0.000 1.073 82 L CA 2.646 57.416 54.840 -0.117 0.000 0.753 82 L CB -0.504 41.501 42.059 -0.090 0.000 0.890 82 L HN 0.349 nan 8.230 nan 0.000 0.432 83 D N -0.558 119.803 120.400 -0.066 0.000 2.104 83 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 83 D C 1.878 178.169 176.300 -0.014 0.000 0.994 83 D CA 1.671 55.651 54.000 -0.034 0.000 0.830 83 D CB -0.219 40.570 40.800 -0.018 0.000 0.959 83 D HN 0.516 nan 8.370 nan 0.000 0.452 84 D N -0.366 120.028 120.400 -0.011 0.000 2.117 84 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 84 D C 2.049 178.381 176.300 0.053 0.000 0.987 84 D CA 0.613 54.659 54.000 0.077 0.000 0.829 84 D CB 0.112 41.000 40.800 0.147 0.000 0.961 84 D HN -0.006 nan 8.370 nan 0.000 0.460 85 I N 0.534 120.958 120.570 -0.242 0.000 2.202 85 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 85 I C 2.415 178.455 176.117 -0.128 0.000 1.091 85 I CA 1.150 62.175 61.300 -0.460 0.000 1.368 85 I CB -1.332 36.319 38.000 -0.581 0.000 1.058 85 I HN 0.241 nan 8.210 nan 0.000 0.410 86 Q N 0.655 120.404 119.800 -0.084 0.000 2.096 86 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 86 Q C 2.466 178.483 176.000 0.030 0.000 0.982 86 Q CA 1.757 57.545 55.803 -0.025 0.000 0.850 86 Q CB -0.066 28.655 28.738 -0.029 0.000 0.901 86 Q HN 0.303 nan 8.270 nan 0.000 0.422 87 R N -0.856 119.676 120.500 0.053 0.000 2.096 87 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 87 R C 1.494 177.864 176.300 0.115 0.000 1.127 87 R CA 1.639 57.786 56.100 0.078 0.000 0.968 87 R CB 0.078 30.430 30.300 0.087 0.000 0.861 87 R HN 0.104 nan 8.270 nan 0.000 0.440 88 S N -0.778 115.040 115.700 0.197 0.000 2.523 88 S HA 0.178 4.647 4.470 -0.000 0.000 0.217 88 S C -0.221 174.517 174.600 0.230 0.000 0.996 88 S CA -0.386 57.958 58.200 0.239 0.000 0.921 88 S CB 1.221 64.633 63.200 0.353 0.000 0.829 88 S HN -0.036 nan 8.310 nan 0.000 0.495 89 V N 1.528 121.552 119.914 0.183 0.000 2.472 89 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 89 V C 1.445 177.585 176.094 0.077 0.000 1.037 89 V CA -0.311 62.069 62.300 0.133 0.000 0.908 89 V CB 1.410 33.285 31.823 0.088 0.000 0.985 89 V HN 0.383 nan 8.190 nan 0.000 0.454 90 G N 4.682 113.520 108.800 0.064 0.000 2.464 90 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 90 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 90 G C 0.642 175.565 174.900 0.039 0.000 1.138 90 G CA 0.357 45.485 45.100 0.047 0.000 0.793 90 G HN 0.736 nan 8.290 nan 0.000 0.539 91 I N -1.453 119.139 120.570 0.036 0.000 2.834 91 I HA 0.483 4.653 4.170 -0.000 0.000 0.305 91 I C -2.495 173.638 176.117 0.026 0.000 1.008 91 I CA -2.609 58.709 61.300 0.031 0.000 1.273 91 I CB 0.742 38.760 38.000 0.029 0.000 1.432 91 I HN -0.250 nan 8.210 nan 0.000 0.557 92 P HA 0.143 nan 4.420 nan 0.000 0.265 92 P C -0.938 176.369 177.300 0.012 0.000 1.193 92 P CA -0.010 63.105 63.100 0.025 0.000 0.765 92 P CB 0.730 32.450 31.700 0.035 0.000 0.823 93 V N 4.456 124.371 119.914 0.001 0.000 2.540 93 V HA 0.375 4.495 4.120 -0.000 0.000 0.302 93 V C -0.076 176.007 176.094 -0.017 0.000 1.035 93 V CA -0.589 61.700 62.300 -0.017 0.000 0.873 93 V CB 2.316 34.114 31.823 -0.040 0.000 0.992 93 V HN 0.198 nan 8.190 nan 0.000 0.428 94 V N 3.575 123.479 119.914 -0.016 0.000 2.540 94 V HA 0.828 4.948 4.120 -0.000 0.000 0.302 94 V C 0.591 176.672 176.094 -0.023 0.000 1.035 94 V CA -0.179 62.113 62.300 -0.014 0.000 0.873 94 V CB 1.818 33.642 31.823 0.002 0.000 0.992 94 V HN 0.969 nan 8.190 nan 0.000 0.428 95 G N 1.763 110.543 108.800 -0.033 0.000 2.552 95 G HA2 0.530 4.490 3.960 -0.000 0.000 0.324 95 G HA3 0.530 4.490 3.960 -0.000 0.000 0.324 95 G C 0.673 175.556 174.900 -0.028 0.000 1.217 95 G CA 0.034 45.111 45.100 -0.039 0.000 0.989 95 G HN 0.930 nan 8.290 nan 0.000 0.490 96 V N -1.605 118.297 119.914 -0.020 0.000 3.649 96 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 96 V C 1.917 178.012 176.094 0.001 0.000 1.281 96 V CA 0.403 62.709 62.300 0.009 0.000 1.143 96 V CB -0.824 31.024 31.823 0.042 0.000 0.892 96 V HN 0.611 nan 8.190 nan 0.000 0.441 97 I N 0.174 120.677 120.570 -0.113 0.000 2.296 97 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 97 I C 2.829 178.831 176.117 -0.192 0.000 1.087 97 I CA 1.318 62.425 61.300 -0.322 0.000 1.393 97 I CB -0.257 37.369 38.000 -0.624 0.000 1.093 97 I HN 0.259 nan 8.210 nan 0.000 0.421 98 Q N 0.634 120.354 119.800 -0.133 0.000 2.096 98 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 98 Q C -0.521 175.476 176.000 -0.005 0.000 0.982 98 Q CA 1.678 57.442 55.803 -0.066 0.000 0.850 98 Q CB -1.133 27.572 28.738 -0.056 0.000 0.901 98 Q HN 0.426 nan 8.270 nan 0.000 0.422 99 P HA -0.135 nan 4.420 nan 0.000 0.217 99 P C 1.210 178.547 177.300 0.062 0.000 1.150 99 P CA 1.801 64.920 63.100 0.031 0.000 0.832 99 P CB -0.295 31.424 31.700 0.031 0.000 0.787 100 G N 0.010 108.875 108.800 0.109 0.000 2.402 100 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.216 100 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.216 100 G C 1.654 176.651 174.900 0.162 0.000 1.162 100 G CA 0.852 46.047 45.100 0.157 0.000 0.777 100 G HN 0.291 nan 8.290 nan 0.000 0.539 101 A N 0.669 123.602 122.820 0.189 0.000 1.883 101 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 101 A C 2.327 179.959 177.584 0.080 0.000 1.186 101 A CA 1.892 54.018 52.037 0.149 0.000 0.624 101 A CB -0.477 18.590 19.000 0.112 0.000 0.822 101 A HN 0.345 nan 8.150 nan 0.000 0.444 102 R N -0.655 119.878 120.500 0.055 0.000 2.096 102 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 102 R C 2.298 178.619 176.300 0.035 0.000 1.127 102 R CA 1.281 57.402 56.100 0.034 0.000 0.968 102 R CB -0.333 29.979 30.300 0.021 0.000 0.861 102 R HN 0.483 nan 8.270 nan 0.000 0.440 103 A N 0.359 123.204 122.820 0.042 0.000 1.930 103 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 103 A C 2.250 179.853 177.584 0.032 0.000 1.175 103 A CA 1.448 53.506 52.037 0.035 0.000 0.627 103 A CB -0.522 18.501 19.000 0.038 0.000 0.815 103 A HN 0.487 nan 8.150 nan 0.000 0.443 104 A N -0.033 122.811 122.820 0.041 0.000 1.898 104 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 104 A C 2.074 179.677 177.584 0.031 0.000 1.181 104 A CA 1.369 53.425 52.037 0.032 0.000 0.620 104 A CB -0.560 18.464 19.000 0.039 0.000 0.819 104 A HN 0.470 nan 8.150 nan 0.000 0.442 105 I N -0.527 120.064 120.570 0.036 0.000 2.286 105 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 105 I C 2.535 178.667 176.117 0.024 0.000 1.115 105 I CA 1.868 63.186 61.300 0.030 0.000 1.392 105 I CB -0.156 37.862 38.000 0.029 0.000 1.065 105 I HN 0.407 nan 8.210 nan 0.000 0.418 106 K N 0.798 121.211 120.400 0.022 0.000 2.062 106 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 106 K C 1.956 178.567 176.600 0.017 0.000 1.051 106 K CA 1.710 58.008 56.287 0.018 0.000 0.941 106 K CB 0.104 32.614 32.500 0.017 0.000 0.719 106 K HN 0.331 nan 8.250 nan 0.000 0.440 107 V N -1.547 118.377 119.914 0.017 0.000 3.052 107 V HA 0.050 4.170 4.120 -0.000 0.000 0.254 107 V C 1.125 177.229 176.094 0.016 0.000 1.100 107 V CA 0.584 62.892 62.300 0.014 0.000 1.112 107 V CB -0.287 31.542 31.823 0.010 0.000 0.738 107 V HN 0.196 nan 8.190 nan 0.000 0.469 108 T N 1.077 115.644 114.554 0.020 0.000 2.930 108 T HA 0.108 4.458 4.350 -0.000 0.000 0.306 108 T C 0.605 175.322 174.700 0.028 0.000 1.045 108 T CA 0.615 62.731 62.100 0.027 0.000 1.134 108 T CB 0.562 69.451 68.868 0.034 0.000 0.961 108 T HN 0.545 nan 8.240 nan 0.000 0.545 109 D N 2.212 122.632 120.400 0.033 0.000 2.514 109 D HA 0.021 4.661 4.640 -0.000 0.000 0.249 109 D C 1.631 177.952 176.300 0.035 0.000 1.036 109 D CA 0.418 54.436 54.000 0.030 0.000 0.911 109 D CB 0.154 40.971 40.800 0.029 0.000 1.145 109 D HN 0.844 nan 8.370 nan 0.000 0.495 110 N N 0.563 119.293 118.700 0.049 0.000 2.280 110 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 110 N C -0.018 175.531 175.510 0.066 0.000 1.109 110 N CA 0.007 53.090 53.050 0.056 0.000 0.855 110 N CB 0.391 38.921 38.487 0.072 0.000 0.974 110 N HN -0.137 nan 8.380 nan 0.000 0.482 111 Q N -0.473 119.366 119.800 0.065 0.000 2.481 111 Q HA -0.230 4.110 4.340 -0.000 0.000 0.258 111 Q C -1.075 174.995 176.000 0.117 0.000 0.961 111 Q CA 0.851 56.694 55.803 0.067 0.000 1.121 111 Q CB -1.817 26.942 28.738 0.035 0.000 1.503 111 Q HN 0.599 nan 8.270 nan 0.000 0.544 112 H N 0.206 119.282 119.070 0.011 0.000 2.685 112 H HA 0.571 5.128 4.556 0.001 0.000 0.307 112 H C -0.850 174.481 175.328 0.005 0.000 1.017 112 H CA -0.854 55.199 56.048 0.009 0.000 1.237 112 H CB 0.252 30.020 29.762 0.011 0.000 1.409 112 H HN 0.162 nan 8.280 nan 0.000 0.488 113 I N 3.674 124.310 120.570 0.110 0.000 2.474 113 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 113 I C 0.854 176.939 176.117 -0.053 0.000 1.005 113 I CA -0.891 60.409 61.300 -0.000 0.000 1.113 113 I CB 2.245 40.264 38.000 0.031 0.000 1.289 113 I HN 0.598 nan 8.210 nan 0.000 0.436 114 G N 4.625 113.361 108.800 -0.107 0.000 2.417 114 G HA2 0.691 4.651 3.960 -0.000 0.000 0.334 114 G HA3 0.691 4.651 3.960 -0.000 0.000 0.334 114 G C -1.152 173.673 174.900 -0.125 0.000 1.150 114 G CA -0.430 44.600 45.100 -0.117 0.000 0.923 114 G HN 0.352 nan 8.290 nan 0.000 0.485 115 V N 1.892 121.726 119.914 -0.133 0.000 2.623 115 V HA 0.503 4.622 4.120 -0.000 0.000 0.304 115 V C -0.107 175.901 176.094 -0.143 0.000 1.054 115 V CA -0.605 61.562 62.300 -0.223 0.000 0.882 115 V CB 1.360 33.004 31.823 -0.297 0.000 1.002 115 V HN 0.833 nan 8.190 nan 0.000 0.424 116 I N 1.535 122.043 120.570 -0.103 0.000 2.693 116 I HA 1.104 5.274 4.170 -0.000 0.000 0.303 116 I C 0.263 176.462 176.117 0.137 0.000 1.025 116 I CA -0.467 60.850 61.300 0.028 0.000 1.086 116 I CB 2.289 40.316 38.000 0.045 0.000 1.268 116 I HN 0.760 nan 8.210 nan 0.000 0.440 117 G N 2.021 110.939 108.800 0.196 0.000 2.428 117 G HA2 0.444 4.404 3.960 -0.000 0.000 0.304 117 G HA3 0.444 4.404 3.960 -0.000 0.000 0.304 117 G C -0.754 174.235 174.900 0.148 0.000 1.303 117 G CA -0.143 45.039 45.100 0.136 0.000 0.825 117 G HN 0.902 nan 8.290 nan 0.000 0.484 118 T N -1.826 112.775 114.554 0.077 0.000 2.766 118 T HA 0.293 4.643 4.350 -0.000 0.000 0.295 118 T C 1.296 176.038 174.700 0.070 0.000 1.024 118 T CA 0.870 63.017 62.100 0.077 0.000 1.018 118 T CB 1.697 70.596 68.868 0.053 0.000 1.002 118 T HN 0.795 nan 8.240 nan 0.000 0.532 119 E N 1.184 121.419 120.200 0.060 0.000 2.049 119 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 119 E C 1.918 178.547 176.600 0.048 0.000 1.007 119 E CA 1.996 58.425 56.400 0.048 0.000 0.809 119 E CB -0.321 29.404 29.700 0.041 0.000 0.749 119 E HN 0.800 nan 8.360 nan 0.000 0.450 120 N N -0.950 117.781 118.700 0.051 0.000 2.120 120 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 120 N C 1.765 177.308 175.510 0.055 0.000 1.024 120 N CA 1.746 54.823 53.050 0.046 0.000 0.852 120 N CB -0.040 38.476 38.487 0.048 0.000 1.003 120 N HN 0.138 nan 8.380 nan 0.000 0.424 121 T N 1.227 115.824 114.554 0.072 0.000 2.746 121 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 121 T C 1.787 176.556 174.700 0.116 0.000 1.039 121 T CA 0.710 62.870 62.100 0.100 0.000 1.142 121 T CB -0.039 68.906 68.868 0.128 0.000 0.866 121 T HN 0.150 nan 8.240 nan 0.000 0.444 122 I N 0.978 121.604 120.570 0.094 0.000 2.286 122 I HA -0.017 4.153 4.170 -0.000 0.000 0.245 122 I C 2.360 178.516 176.117 0.064 0.000 1.104 122 I CA 1.308 62.658 61.300 0.083 0.000 1.397 122 I CB -0.939 37.094 38.000 0.056 0.000 1.072 122 I HN 0.176 nan 8.210 nan 0.000 0.417 123 K N 1.152 121.581 120.400 0.049 0.000 2.209 123 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 123 K C 2.197 178.817 176.600 0.033 0.000 1.048 123 K CA 1.448 57.757 56.287 0.036 0.000 0.940 123 K CB 0.005 32.522 32.500 0.028 0.000 0.729 123 K HN 0.388 nan 8.250 nan 0.000 0.451 124 S N 0.299 116.021 115.700 0.037 0.000 2.481 124 S HA -0.088 4.381 4.470 -0.000 0.000 0.231 124 S C 0.657 175.274 174.600 0.027 0.000 0.996 124 S CA 0.721 58.936 58.200 0.025 0.000 0.942 124 S CB -0.253 62.958 63.200 0.018 0.000 0.768 124 S HN 0.383 nan 8.310 nan 0.000 0.520 125 N N 0.527 119.256 118.700 0.049 0.000 2.828 125 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 125 N C 0.911 176.449 175.510 0.047 0.000 1.044 125 N CA 0.939 54.022 53.050 0.055 0.000 0.851 125 N CB -1.740 36.769 38.487 0.035 0.000 1.136 125 N HN 0.659 nan 8.380 nan 0.000 0.572 126 A N -0.210 122.623 122.820 0.022 0.000 1.908 126 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 126 A C 1.895 179.427 177.584 -0.085 0.000 1.181 126 A CA 1.613 53.616 52.037 -0.057 0.000 0.627 126 A CB -0.603 18.316 19.000 -0.136 0.000 0.818 126 A HN 0.414 nan 8.150 nan 0.000 0.445 127 Y N -0.433 119.871 120.300 0.007 0.000 2.145 127 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 127 Y C 2.512 178.419 175.900 0.011 0.000 1.145 127 Y CA 1.870 59.975 58.100 0.009 0.000 1.148 127 Y CB -0.291 38.176 38.460 0.011 0.000 0.981 127 Y HN 0.518 nan 8.280 nan 0.000 0.507 128 E N 0.334 120.638 120.200 0.174 0.000 2.110 128 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 128 E C 1.767 178.405 176.600 0.063 0.000 0.988 128 E CA 1.481 57.944 56.400 0.106 0.000 0.804 128 E CB -0.015 29.734 29.700 0.081 0.000 0.745 128 E HN 0.580 nan 8.360 nan 0.000 0.458 129 E N 0.169 120.393 120.200 0.040 0.000 2.072 129 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 129 E C 2.098 178.701 176.600 0.005 0.000 0.985 129 E CA 0.863 57.272 56.400 0.014 0.000 0.801 129 E CB -0.149 29.550 29.700 -0.002 0.000 0.750 129 E HN 0.342 nan 8.360 nan 0.000 0.452 130 A N 1.314 124.128 122.820 -0.009 0.000 1.877 130 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 130 A C 2.218 179.811 177.584 0.016 0.000 1.186 130 A CA 1.165 53.191 52.037 -0.018 0.000 0.620 130 A CB -0.671 18.289 19.000 -0.068 0.000 0.822 130 A HN 0.117 nan 8.150 nan 0.000 0.443 131 L N -0.819 120.434 121.223 0.050 0.000 2.027 131 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 131 L C 2.486 179.380 176.870 0.039 0.000 1.074 131 L CA 1.101 55.976 54.840 0.058 0.000 0.745 131 L CB -0.439 41.672 42.059 0.086 0.000 0.898 131 L HN 0.353 nan 8.230 nan 0.000 0.433 132 L N -0.708 120.536 121.223 0.035 0.000 2.291 132 L HA -0.111 4.228 4.340 -0.000 0.000 0.214 132 L C 2.757 179.636 176.870 0.015 0.000 1.120 132 L CA 0.677 55.532 54.840 0.025 0.000 0.799 132 L CB -0.664 41.408 42.059 0.023 0.000 0.925 132 L HN 0.223 nan 8.230 nan 0.000 0.446 133 A N 0.127 122.954 122.820 0.011 0.000 1.972 133 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 133 A C 2.224 179.810 177.584 0.004 0.000 1.169 133 A CA 1.390 53.430 52.037 0.004 0.000 0.635 133 A CB -0.391 18.608 19.000 -0.002 0.000 0.810 133 A HN 0.384 nan 8.150 nan 0.000 0.446 134 L N -1.432 119.796 121.223 0.008 0.000 2.168 134 L HA 0.090 4.430 4.340 -0.000 0.000 0.203 134 L C 0.651 177.526 176.870 0.010 0.000 1.078 134 L CA 0.546 55.390 54.840 0.007 0.000 0.780 134 L CB 0.002 42.067 42.059 0.011 0.000 0.939 134 L HN 0.388 nan 8.230 nan 0.000 0.451 135 N N -0.284 118.425 118.700 0.015 0.000 2.549 135 N HA 0.170 4.910 4.740 -0.000 0.000 0.281 135 N C -2.258 173.261 175.510 0.015 0.000 1.084 135 N CA -1.761 51.297 53.050 0.014 0.000 0.862 135 N CB 1.919 40.417 38.487 0.018 0.000 1.333 135 N HN -0.202 nan 8.380 nan 0.000 0.523 136 P HA 0.049 nan 4.420 nan 0.000 0.230 136 P C -0.222 177.083 177.300 0.008 0.000 1.158 136 P CA 0.754 63.860 63.100 0.009 0.000 0.769 136 P CB 0.578 32.281 31.700 0.006 0.000 0.807 137 D N -0.444 119.960 120.400 0.007 0.000 2.340 137 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 137 D C 0.966 177.268 176.300 0.003 0.000 1.081 137 D CA 0.020 54.021 54.000 0.002 0.000 0.842 137 D CB 0.130 40.929 40.800 -0.000 0.000 0.934 137 D HN 0.248 nan 8.370 nan 0.000 0.511 138 L N 0.584 121.816 121.223 0.016 0.000 2.464 138 L HA 0.167 4.507 4.340 -0.000 0.000 0.264 138 L C 0.809 177.693 176.870 0.024 0.000 1.199 138 L CA -0.082 54.775 54.840 0.028 0.000 0.818 138 L CB 0.552 42.638 42.059 0.045 0.000 1.102 138 L HN -0.331 nan 8.230 nan 0.000 0.473 139 K N 1.678 122.101 120.400 0.040 0.000 2.358 139 K HA 0.477 4.797 4.320 -0.000 0.000 0.260 139 K C -1.398 175.307 176.600 0.175 0.000 0.956 139 K CA -0.550 55.758 56.287 0.034 0.000 0.834 139 K CB 1.587 33.987 32.500 -0.168 0.000 1.102 139 K HN 0.264 nan 8.250 nan 0.000 0.431 140 V N 4.066 124.058 119.914 0.129 0.000 2.459 140 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 140 V C -0.244 175.913 176.094 0.105 0.000 1.029 140 V CA -0.866 61.503 62.300 0.116 0.000 0.874 140 V CB 1.785 33.657 31.823 0.081 0.000 0.985 140 V HN 0.596 nan 8.190 nan 0.000 0.438 141 E N 3.600 123.835 120.200 0.058 0.000 2.145 141 E HA 0.441 4.791 4.350 -0.000 0.000 0.270 141 E C -1.034 175.557 176.600 -0.014 0.000 0.906 141 E CA -0.558 55.857 56.400 0.025 0.000 0.761 141 E CB 1.792 31.472 29.700 -0.034 0.000 1.116 141 E HN 0.568 nan 8.360 nan 0.000 0.408 142 N N 2.539 121.237 118.700 -0.003 0.000 2.399 142 N HA 0.470 5.210 4.740 -0.000 0.000 0.295 142 N C -0.909 174.587 175.510 -0.024 0.000 1.048 142 N CA -0.631 52.413 53.050 -0.010 0.000 0.886 142 N CB 1.992 40.490 38.487 0.019 0.000 1.185 142 N HN 0.232 nan 8.380 nan 0.000 0.487 143 L N 1.503 122.706 121.223 -0.033 0.000 2.528 143 L HA 0.543 4.883 4.340 -0.000 0.000 0.267 143 L C -0.889 175.968 176.870 -0.022 0.000 0.961 143 L CA -0.610 54.203 54.840 -0.045 0.000 0.866 143 L CB 1.486 43.494 42.059 -0.084 0.000 1.248 143 L HN 0.612 nan 8.230 nan 0.000 0.404 144 A N 3.653 126.467 122.820 -0.010 0.000 2.401 144 A HA 0.550 4.870 4.320 -0.000 0.000 0.259 144 A C -0.179 177.404 177.584 -0.001 0.000 1.103 144 A CA -0.169 51.879 52.037 0.019 0.000 0.789 144 A CB 0.164 19.177 19.000 0.022 0.000 1.035 144 A HN 0.848 nan 8.150 nan 0.000 0.491 145 C N 4.791 124.110 119.300 0.032 0.000 3.335 145 C HA 0.331 4.791 4.460 -0.000 0.000 0.217 145 C C -1.095 173.907 174.990 0.020 0.000 1.330 145 C CA -0.595 58.408 59.018 -0.024 0.000 1.470 145 C CB 0.385 28.052 27.740 -0.123 0.000 1.806 145 C HN 0.822 nan 8.230 nan 0.000 0.468 146 P HA -0.102 nan 4.420 nan 0.000 0.225 146 P C 1.094 178.417 177.300 0.038 0.000 1.148 146 P CA 1.206 64.331 63.100 0.041 0.000 0.779 146 P CB 0.318 32.039 31.700 0.034 0.000 0.780 147 L N -1.442 119.787 121.223 0.008 0.000 2.418 147 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 147 L C 2.665 179.562 176.870 0.044 0.000 1.125 147 L CA 0.413 55.266 54.840 0.022 0.000 0.835 147 L CB -0.625 41.424 42.059 -0.018 0.000 0.953 147 L HN -0.103 nan 8.230 nan 0.000 0.454 148 L N -1.166 120.056 121.223 -0.002 0.000 2.044 148 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 148 L C 2.555 179.529 176.870 0.173 0.000 1.075 148 L CA 0.692 55.535 54.840 0.005 0.000 0.747 148 L CB -0.593 41.280 42.059 -0.311 0.000 0.903 148 L HN 0.021 nan 8.230 nan 0.000 0.435 149 V N 0.503 120.519 119.914 0.170 0.000 2.255 149 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 149 V C -0.135 176.020 176.094 0.102 0.000 1.051 149 V CA 2.186 64.501 62.300 0.024 0.000 1.018 149 V CB -1.463 30.246 31.823 -0.189 0.000 0.641 149 V HN 0.310 nan 8.190 nan 0.000 0.445 150 P HA -0.183 nan 4.420 nan 0.000 0.216 150 P C 1.699 179.093 177.300 0.157 0.000 1.150 150 P CA 1.459 64.635 63.100 0.127 0.000 0.837 150 P CB -0.134 31.631 31.700 0.109 0.000 0.786 151 F N 0.061 120.040 119.950 0.048 0.000 2.134 151 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 151 F C 1.936 177.765 175.800 0.048 0.000 1.097 151 F CA 1.322 59.340 58.000 0.030 0.000 1.264 151 F CB -0.683 38.304 39.000 -0.021 0.000 1.001 151 F HN -0.307 nan 8.300 nan 0.000 0.479 152 V N 0.367 120.401 119.914 0.200 0.000 2.427 152 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 152 V C 2.312 178.524 176.094 0.196 0.000 1.051 152 V CA 1.952 64.308 62.300 0.093 0.000 1.048 152 V CB -0.531 31.349 31.823 0.095 0.000 0.666 152 V HN 0.307 nan 8.190 nan 0.000 0.456 153 E N 0.060 120.430 120.200 0.283 0.000 2.107 153 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 153 E C 1.770 178.466 176.600 0.161 0.000 0.982 153 E CA 1.467 58.052 56.400 0.309 0.000 0.809 153 E CB 0.070 29.930 29.700 0.268 0.000 0.756 153 E HN 0.557 nan 8.360 nan 0.000 0.459 154 S N -1.163 114.580 115.700 0.071 0.000 2.911 154 S HA 0.174 4.644 4.470 -0.000 0.000 0.261 154 S C 1.353 175.920 174.600 -0.056 0.000 1.021 154 S CA 0.191 58.446 58.200 0.091 0.000 1.222 154 S CB 1.253 64.567 63.200 0.189 0.000 1.171 154 S HN 0.297 nan 8.310 nan 0.000 0.669 155 G N 3.308 111.893 108.800 -0.359 0.000 2.479 155 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 155 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 155 G C 1.334 175.946 174.900 -0.479 0.000 1.115 155 G CA 1.103 45.807 45.100 -0.660 0.000 0.757 155 G HN 0.658 nan 8.290 nan 0.000 0.560 156 K N -0.626 119.498 120.400 -0.459 0.000 2.442 156 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 156 K C 1.416 177.740 176.600 -0.458 0.000 1.044 156 K CA 0.843 56.857 56.287 -0.455 0.000 0.948 156 K CB -0.288 31.877 32.500 -0.558 0.000 0.762 156 K HN 0.381 nan 8.250 nan 0.000 0.472 157 F N 0.986 120.877 119.950 -0.099 0.000 2.721 157 F HA 0.317 4.843 4.527 -0.000 0.000 0.301 157 F C 0.794 176.571 175.800 -0.039 0.000 1.096 157 F CA -0.691 57.276 58.000 -0.054 0.000 1.308 157 F CB 0.462 39.437 39.000 -0.042 0.000 1.086 157 F HN -0.148 nan 8.300 nan 0.000 0.587 158 L N -0.546 120.730 121.223 0.088 0.000 2.341 158 L HA 0.361 4.701 4.340 -0.000 0.000 0.267 158 L C 0.392 177.299 176.870 0.062 0.000 1.022 158 L CA -0.739 54.149 54.840 0.081 0.000 0.844 158 L CB 0.820 42.932 42.059 0.088 0.000 1.436 158 L HN -0.242 nan 8.230 nan 0.000 0.483 159 D N -1.410 119.035 120.400 0.075 0.000 2.360 159 D HA 0.025 4.665 4.640 -0.000 0.000 0.210 159 D C 0.101 176.452 176.300 0.086 0.000 1.047 159 D CA 0.278 54.318 54.000 0.067 0.000 0.854 159 D CB 0.381 41.210 40.800 0.048 0.000 0.936 159 D HN 0.314 nan 8.370 nan 0.000 0.514 160 Q N 1.139 121.020 119.800 0.136 0.000 2.327 160 Q HA 0.205 4.545 4.340 -0.000 0.000 0.254 160 Q C 0.731 176.854 176.000 0.205 0.000 0.952 160 Q CA 0.104 55.986 55.803 0.132 0.000 0.884 160 Q CB 1.022 29.836 28.738 0.127 0.000 1.224 160 Q HN 0.143 nan 8.270 nan 0.000 0.422 161 T N -2.179 112.419 114.554 0.073 0.000 2.849 161 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 161 T C 1.239 175.883 174.700 -0.093 0.000 1.004 161 T CA -0.184 61.958 62.100 0.069 0.000 1.021 161 T CB 1.140 70.009 68.868 0.001 0.000 1.013 161 T HN 0.570 nan 8.240 nan 0.000 0.527 162 A N 1.058 123.850 122.820 -0.047 0.000 1.908 162 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 162 A C 2.021 179.393 177.584 -0.352 0.000 1.181 162 A CA 1.727 53.551 52.037 -0.355 0.000 0.627 162 A CB -1.045 17.917 19.000 -0.063 0.000 0.818 162 A HN 0.904 nan 8.150 nan 0.000 0.445 163 D N -0.287 119.994 120.400 -0.198 0.000 2.117 163 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 163 D C 1.952 178.100 176.300 -0.255 0.000 0.987 163 D CA 1.524 55.410 54.000 -0.190 0.000 0.829 163 D CB -0.393 40.345 40.800 -0.104 0.000 0.961 163 D HN 0.659 nan 8.370 nan 0.000 0.460 164 E N -0.093 119.974 120.200 -0.220 0.000 2.051 164 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 164 E C 2.141 178.571 176.600 -0.283 0.000 0.991 164 E CA 0.433 56.706 56.400 -0.212 0.000 0.799 164 E CB -0.038 29.581 29.700 -0.136 0.000 0.748 164 E HN 0.168 nan 8.360 nan 0.000 0.449 165 I N 0.208 120.540 120.570 -0.397 0.000 2.315 165 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 165 I C 2.055 177.917 176.117 -0.424 0.000 1.117 165 I CA 0.805 61.837 61.300 -0.446 0.000 1.404 165 I CB 0.125 37.645 38.000 -0.801 0.000 1.071 165 I HN -0.078 nan 8.210 nan 0.000 0.419 166 V N 0.675 120.307 119.914 -0.469 0.000 2.343 166 V HA -0.313 3.806 4.120 -0.000 0.000 0.247 166 V C 2.511 178.266 176.094 -0.565 0.000 1.051 166 V CA 2.183 64.218 62.300 -0.442 0.000 1.036 166 V CB -0.760 30.835 31.823 -0.381 0.000 0.654 166 V HN 0.435 nan 8.190 nan 0.000 0.451 167 K N -0.224 119.760 120.400 -0.694 0.000 2.057 167 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 167 K C 2.143 178.566 176.600 -0.296 0.000 1.049 167 K CA 1.990 57.759 56.287 -0.862 0.000 0.931 167 K CB -0.330 31.809 32.500 -0.602 0.000 0.714 167 K HN 0.463 nan 8.250 nan 0.000 0.440 168 T N 0.251 114.695 114.554 -0.182 0.000 2.833 168 T HA -0.078 4.271 4.350 -0.000 0.000 0.269 168 T C 1.868 176.606 174.700 0.062 0.000 1.054 168 T CA 1.627 63.732 62.100 0.009 0.000 1.135 168 T CB -0.101 68.735 68.868 -0.054 0.000 0.869 168 T HN 0.225 nan 8.240 nan 0.000 0.466 169 S N 0.673 116.302 115.700 -0.117 0.000 2.406 169 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 169 S C 1.463 175.946 174.600 -0.194 0.000 1.030 169 S CA 0.528 58.632 58.200 -0.159 0.000 0.958 169 S CB -0.041 63.025 63.200 -0.224 0.000 0.811 169 S HN 0.185 nan 8.310 nan 0.000 0.489 170 L N 1.209 122.340 121.223 -0.155 0.000 2.640 170 L HA 0.252 4.592 4.340 -0.000 0.000 0.230 170 L C 1.603 178.516 176.870 0.070 0.000 1.123 170 L CA 0.210 55.019 54.840 -0.053 0.000 0.900 170 L CB -1.016 41.083 42.059 0.066 0.000 1.146 170 L HN 0.463 nan 8.230 nan 0.000 0.484 171 Y N -0.564 119.799 120.300 0.106 0.000 2.241 171 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 171 Y C -0.815 175.135 175.900 0.083 0.000 1.166 171 Y CA 0.754 58.958 58.100 0.173 0.000 1.203 171 Y CB -2.353 36.170 38.460 0.105 0.000 0.977 171 Y HN 0.213 nan 8.280 nan 0.000 0.529 172 P HA -0.078 nan 4.420 nan 0.000 0.221 172 P C 1.490 178.734 177.300 -0.093 0.000 1.150 172 P CA 1.385 64.341 63.100 -0.240 0.000 0.800 172 P CB 0.002 31.484 31.700 -0.363 0.000 0.787 173 L N -0.984 120.183 121.223 -0.093 0.000 2.270 173 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 173 L C 2.338 179.173 176.870 -0.057 0.000 1.104 173 L CA 0.838 55.632 54.840 -0.076 0.000 0.804 173 L CB -0.437 41.568 42.059 -0.090 0.000 0.937 173 L HN -0.117 nan 8.230 nan 0.000 0.450 174 K N 0.747 121.137 120.400 -0.015 0.000 2.147 174 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 174 K C 0.950 177.528 176.600 -0.035 0.000 1.049 174 K CA 1.286 57.525 56.287 -0.080 0.000 0.936 174 K CB -0.159 32.263 32.500 -0.131 0.000 0.722 174 K HN 0.025 nan 8.250 nan 0.000 0.446 175 D N 0.758 121.166 120.400 0.013 0.000 3.134 175 D HA 0.061 4.701 4.640 -0.000 0.000 0.248 175 D C -1.036 175.273 176.300 0.015 0.000 1.273 175 D CA -0.062 53.953 54.000 0.025 0.000 0.904 175 D CB -0.160 40.678 40.800 0.064 0.000 1.089 175 D HN 0.349 nan 8.370 nan 0.000 0.478 176 T N -3.781 110.767 114.554 -0.009 0.000 2.841 176 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 176 T C 0.498 175.188 174.700 -0.017 0.000 1.166 176 T CA -0.701 61.394 62.100 -0.008 0.000 1.007 176 T CB 1.232 70.038 68.868 -0.103 0.000 1.253 176 T HN -0.092 nan 8.240 nan 0.000 0.511 177 S N 0.635 116.360 115.700 0.043 0.000 2.618 177 S HA 0.304 4.774 4.470 -0.000 0.000 0.242 177 S C 0.893 175.488 174.600 -0.008 0.000 0.972 177 S CA -0.903 57.355 58.200 0.097 0.000 1.004 177 S CB -1.487 61.846 63.200 0.221 0.000 0.778 177 S HN 0.877 nan 8.310 nan 0.000 0.459 178 I N -0.170 120.208 120.570 -0.319 0.000 2.813 178 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 178 I C 0.734 176.811 176.117 -0.068 0.000 1.196 178 I CA -0.225 60.880 61.300 -0.325 0.000 1.421 178 I CB 0.555 38.337 38.000 -0.363 0.000 1.365 178 I HN 0.130 nan 8.210 nan 0.000 0.591 179 D N 2.233 122.622 120.400 -0.019 0.000 2.469 179 D HA 0.173 4.813 4.640 -0.000 0.000 0.213 179 D C -0.201 176.074 176.300 -0.041 0.000 1.135 179 D CA -0.214 53.796 54.000 0.017 0.000 0.834 179 D CB 0.436 41.283 40.800 0.078 0.000 1.009 179 D HN 0.507 nan 8.370 nan 0.000 0.507 180 S N -0.117 115.546 115.700 -0.062 0.000 2.536 180 S HA 0.572 5.041 4.470 -0.000 0.000 0.271 180 S C -1.702 172.848 174.600 -0.083 0.000 1.134 180 S CA -0.804 57.360 58.200 -0.060 0.000 0.897 180 S CB 2.144 65.330 63.200 -0.023 0.000 1.094 180 S HN 0.200 nan 8.310 nan 0.000 0.473 181 L N 3.290 124.463 121.223 -0.083 0.000 2.406 181 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 181 L C -1.472 175.352 176.870 -0.077 0.000 0.980 181 L CA -0.399 54.387 54.840 -0.090 0.000 0.831 181 L CB 0.974 42.976 42.059 -0.095 0.000 1.253 181 L HN 0.710 nan 8.230 nan 0.000 0.406 182 I N 5.933 126.437 120.570 -0.111 0.000 2.325 182 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 182 I C -0.161 175.885 176.117 -0.118 0.000 1.019 182 I CA -0.366 60.855 61.300 -0.131 0.000 1.302 182 I CB 0.943 38.786 38.000 -0.263 0.000 1.401 182 I HN 0.455 nan 8.210 nan 0.000 0.485 183 L N 7.038 128.246 121.223 -0.026 0.000 2.404 183 L HA 0.213 4.553 4.340 -0.000 0.000 0.277 183 L C 1.206 178.063 176.870 -0.021 0.000 1.184 183 L CA -0.175 54.714 54.840 0.082 0.000 1.013 183 L CB 0.025 42.156 42.059 0.120 0.000 1.318 183 L HN 0.781 nan 8.230 nan 0.000 0.435 184 G N 1.889 110.624 108.800 -0.109 0.000 3.574 184 G HA2 0.251 4.210 3.960 -0.000 0.000 0.262 184 G HA3 0.251 4.210 3.960 -0.000 0.000 0.262 184 G C -0.256 174.550 174.900 -0.155 0.000 1.231 184 G CA -0.092 44.937 45.100 -0.119 0.000 1.608 184 G HN 0.604 nan 8.290 nan 0.000 0.628 185 C N 0.053 119.134 119.300 -0.364 0.000 3.090 185 C HA 0.497 4.957 4.460 -0.000 0.000 0.347 185 C C 1.870 176.657 174.990 -0.338 0.000 1.147 185 C CA 0.206 58.900 59.018 -0.539 0.000 1.305 185 C CB 0.891 27.770 27.740 -1.435 0.000 1.692 185 C HN 0.531 nan 8.230 nan 0.000 0.506 186 T N 0.552 115.056 114.554 -0.083 0.000 2.833 186 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 186 T C 1.119 175.834 174.700 0.025 0.000 1.054 186 T CA 2.111 64.240 62.100 0.048 0.000 1.135 186 T CB -0.425 68.546 68.868 0.171 0.000 0.869 186 T HN 0.890 nan 8.240 nan 0.000 0.466 187 H N -0.180 118.798 119.070 -0.154 0.000 2.512 187 H HA 0.259 4.814 4.556 -0.001 0.000 0.279 187 H C 1.674 176.990 175.328 -0.020 0.000 0.999 187 H CA 0.431 56.397 56.048 -0.137 0.000 1.283 187 H CB -0.538 29.217 29.762 -0.011 0.000 1.421 187 H HN 0.582 nan 8.280 nan 0.000 0.554 188 Y N -0.058 120.241 120.300 -0.001 0.000 2.352 188 Y HA -0.080 4.470 4.550 -0.001 0.000 0.292 188 Y C -0.542 175.301 175.900 -0.094 0.000 1.136 188 Y CA -0.189 57.880 58.100 -0.052 0.000 1.227 188 Y CB -0.940 37.499 38.460 -0.035 0.000 0.991 188 Y HN 0.268 nan 8.280 nan 0.000 0.545 189 P HA -0.183 nan 4.420 nan 0.000 0.220 189 P C 1.315 178.564 177.300 -0.085 0.000 1.148 189 P CA 1.205 64.302 63.100 -0.004 0.000 0.803 189 P CB -0.033 31.673 31.700 0.010 0.000 0.782 190 I N -1.394 119.054 120.570 -0.204 0.000 2.423 190 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 190 I C 1.703 177.709 176.117 -0.185 0.000 1.151 190 I CA 1.573 62.674 61.300 -0.331 0.000 1.421 190 I CB -1.300 36.304 38.000 -0.659 0.000 1.079 190 I HN 0.064 nan 8.210 nan 0.000 0.431 191 L N -0.113 121.044 121.223 -0.110 0.000 2.818 191 L HA 0.125 4.465 4.340 -0.000 0.000 0.243 191 L C 2.027 178.855 176.870 -0.071 0.000 1.185 191 L CA -0.072 54.718 54.840 -0.083 0.000 0.988 191 L CB -0.241 41.757 42.059 -0.102 0.000 1.292 191 L HN 0.128 nan 8.230 nan 0.000 0.519 192 K N 1.274 121.642 120.400 -0.052 0.000 2.074 192 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 192 K C 1.579 178.157 176.600 -0.037 0.000 1.048 192 K CA 1.723 57.989 56.287 -0.035 0.000 0.926 192 K CB 0.194 32.682 32.500 -0.021 0.000 0.713 192 K HN 0.416 nan 8.250 nan 0.000 0.444 193 E N -0.242 119.935 120.200 -0.038 0.000 2.072 193 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 193 E C 1.980 178.562 176.600 -0.030 0.000 0.985 193 E CA 0.950 57.332 56.400 -0.030 0.000 0.801 193 E CB -0.089 29.595 29.700 -0.027 0.000 0.750 193 E HN 0.441 nan 8.360 nan 0.000 0.452 194 A N 1.051 123.844 122.820 -0.044 0.000 1.930 194 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 194 A C 2.131 179.697 177.584 -0.031 0.000 1.175 194 A CA 0.943 52.950 52.037 -0.050 0.000 0.627 194 A CB -0.459 18.484 19.000 -0.095 0.000 0.815 194 A HN 0.128 nan 8.150 nan 0.000 0.443 195 I N -1.064 119.478 120.570 -0.046 0.000 2.286 195 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 195 I C 2.721 178.839 176.117 0.003 0.000 1.104 195 I CA 1.614 62.902 61.300 -0.021 0.000 1.397 195 I CB -0.216 37.748 38.000 -0.060 0.000 1.072 195 I HN 0.394 nan 8.210 nan 0.000 0.417 196 Q N 1.238 121.024 119.800 -0.022 0.000 2.084 196 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 196 Q C 2.263 178.250 176.000 -0.022 0.000 0.978 196 Q CA 1.717 57.499 55.803 -0.036 0.000 0.844 196 Q CB -0.077 28.641 28.738 -0.034 0.000 0.898 196 Q HN 0.282 nan 8.270 nan 0.000 0.426 197 R N -1.223 119.280 120.500 0.005 0.000 2.081 197 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 197 R C 2.173 178.505 176.300 0.053 0.000 1.131 197 R CA 1.494 57.606 56.100 0.020 0.000 0.960 197 R CB -0.478 29.837 30.300 0.025 0.000 0.856 197 R HN 0.375 nan 8.270 nan 0.000 0.436 198 Y N 0.904 121.168 120.300 -0.061 0.000 2.163 198 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 198 Y C 2.172 178.043 175.900 -0.049 0.000 1.136 198 Y CA 1.420 59.487 58.100 -0.054 0.000 1.147 198 Y CB -0.033 38.385 38.460 -0.071 0.000 0.987 198 Y HN -0.105 nan 8.280 nan 0.000 0.509 199 M N 0.004 119.510 119.600 -0.156 0.000 2.254 199 M HA 0.167 4.647 4.480 -0.000 0.000 0.265 199 M C 1.051 177.204 176.300 -0.246 0.000 1.066 199 M CA 1.329 56.460 55.300 -0.281 0.000 1.123 199 M CB -1.574 30.911 32.600 -0.192 0.000 1.388 199 M HN 0.373 nan 8.290 nan 0.000 0.425 200 G N 0.281 108.985 108.800 -0.159 0.000 2.576 200 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 200 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 200 G C 0.051 174.886 174.900 -0.108 0.000 1.242 200 G CA -0.647 44.410 45.100 -0.072 0.000 0.819 200 G HN 0.183 nan 8.290 nan 0.000 0.655 201 E N 0.533 120.726 120.200 -0.012 0.000 2.268 201 E HA -0.132 4.217 4.350 -0.000 0.000 0.195 201 E C 2.045 178.634 176.600 -0.018 0.000 0.995 201 E CA 1.461 57.849 56.400 -0.019 0.000 0.836 201 E CB -0.255 29.453 29.700 0.013 0.000 0.763 201 E HN 0.855 nan 8.360 nan 0.000 0.491 202 H N -0.265 118.783 119.070 -0.037 0.000 2.559 202 H HA 0.063 4.618 4.556 -0.001 0.000 0.273 202 H C 0.274 175.581 175.328 -0.035 0.000 1.000 202 H CA 0.278 56.306 56.048 -0.032 0.000 1.195 202 H CB -0.250 29.491 29.762 -0.034 0.000 1.368 202 H HN -0.166 nan 8.280 nan 0.000 0.592 203 V N 2.445 122.046 119.914 -0.521 0.000 2.383 203 V HA 0.065 4.185 4.120 -0.000 0.000 0.275 203 V C -0.102 175.885 176.094 -0.178 0.000 1.036 203 V CA -0.690 61.377 62.300 -0.388 0.000 0.889 203 V CB 1.057 32.603 31.823 -0.463 0.000 0.985 203 V HN 0.277 nan 8.190 nan 0.000 0.459 204 N N 4.638 123.274 118.700 -0.105 0.000 2.442 204 N HA 0.306 5.046 4.740 -0.000 0.000 0.265 204 N C -0.613 174.861 175.510 -0.061 0.000 1.138 204 N CA -0.260 52.754 53.050 -0.061 0.000 0.956 204 N CB 0.500 38.969 38.487 -0.031 0.000 1.067 204 N HN 0.448 nan 8.380 nan 0.000 0.474 205 I N 4.111 124.651 120.570 -0.050 0.000 2.331 205 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 205 I C 0.105 176.211 176.117 -0.019 0.000 0.998 205 I CA -0.451 60.825 61.300 -0.041 0.000 1.267 205 I CB 0.587 38.565 38.000 -0.037 0.000 1.386 205 I HN 0.410 nan 8.210 nan 0.000 0.476 206 I N 5.119 125.680 120.570 -0.014 0.000 2.355 206 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 206 I C 0.297 176.424 176.117 0.016 0.000 0.999 206 I CA -0.110 61.192 61.300 0.004 0.000 1.163 206 I CB 1.450 39.453 38.000 0.006 0.000 1.316 206 I HN 0.457 nan 8.210 nan 0.000 0.454 207 S N 3.338 119.053 115.700 0.025 0.000 2.525 207 S HA 0.192 4.662 4.470 -0.000 0.000 0.278 207 S C 1.125 175.753 174.600 0.046 0.000 1.234 207 S CA -0.607 57.614 58.200 0.036 0.000 1.058 207 S CB 1.721 64.942 63.200 0.036 0.000 0.983 207 S HN 0.682 nan 8.310 nan 0.000 0.495 208 S N 2.921 118.653 115.700 0.053 0.000 2.368 208 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 208 S C 2.225 176.861 174.600 0.060 0.000 1.029 208 S CA 1.193 59.435 58.200 0.069 0.000 0.988 208 S CB -0.563 62.685 63.200 0.080 0.000 0.838 208 S HN 0.898 nan 8.310 nan 0.000 0.462 209 G N 1.965 110.799 108.800 0.056 0.000 2.421 209 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 209 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 209 G C 0.928 175.856 174.900 0.047 0.000 1.171 209 G CA 1.131 46.265 45.100 0.056 0.000 0.775 209 G HN 0.418 nan 8.290 nan 0.000 0.543 210 D N 0.688 121.114 120.400 0.043 0.000 2.117 210 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 210 D C 2.441 178.763 176.300 0.036 0.000 0.987 210 D CA 0.900 54.923 54.000 0.037 0.000 0.829 210 D CB -0.092 40.728 40.800 0.033 0.000 0.961 210 D HN 0.222 nan 8.370 nan 0.000 0.460 211 E N 0.017 120.241 120.200 0.040 0.000 2.152 211 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 211 E C 2.112 178.735 176.600 0.037 0.000 0.983 211 E CA 0.788 57.212 56.400 0.039 0.000 0.818 211 E CB -0.569 29.159 29.700 0.046 0.000 0.758 211 E HN 0.257 nan 8.360 nan 0.000 0.467 212 T N 1.326 115.904 114.554 0.040 0.000 2.821 212 T HA -0.051 4.298 4.350 -0.000 0.000 0.267 212 T C 1.937 176.657 174.700 0.034 0.000 1.046 212 T CA 1.266 63.387 62.100 0.036 0.000 1.139 212 T CB -0.127 68.765 68.868 0.040 0.000 0.871 212 T HN 0.260 nan 8.240 nan 0.000 0.454 213 A N 1.684 124.525 122.820 0.035 0.000 1.933 213 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 213 A C 2.274 179.877 177.584 0.031 0.000 1.175 213 A CA 1.746 53.803 52.037 0.033 0.000 0.628 213 A CB -0.547 18.472 19.000 0.031 0.000 0.814 213 A HN 0.422 nan 8.150 nan 0.000 0.444 214 R N -0.329 120.189 120.500 0.030 0.000 2.096 214 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 214 R C 2.113 178.429 176.300 0.028 0.000 1.127 214 R CA 1.813 57.930 56.100 0.028 0.000 0.968 214 R CB -0.233 30.083 30.300 0.027 0.000 0.861 214 R HN 0.631 nan 8.270 nan 0.000 0.440 215 E N -0.365 119.851 120.200 0.027 0.000 2.072 215 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 215 E C 1.814 178.432 176.600 0.029 0.000 0.985 215 E CA 1.424 57.838 56.400 0.024 0.000 0.801 215 E CB 0.028 29.739 29.700 0.019 0.000 0.750 215 E HN 0.163 nan 8.360 nan 0.000 0.452 216 V N 0.304 120.236 119.914 0.030 0.000 2.332 216 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 216 V C 2.429 178.547 176.094 0.039 0.000 1.055 216 V CA 1.926 64.246 62.300 0.033 0.000 1.038 216 V CB -0.709 31.134 31.823 0.032 0.000 0.651 216 V HN 0.357 nan 8.190 nan 0.000 0.450 217 S N -0.551 115.171 115.700 0.037 0.000 2.359 217 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 217 S C 2.111 176.740 174.600 0.048 0.000 1.035 217 S CA 2.452 60.676 58.200 0.039 0.000 1.018 217 S CB -0.430 62.791 63.200 0.035 0.000 0.876 217 S HN 0.722 nan 8.310 nan 0.000 0.448 218 T N 2.424 117.006 114.554 0.047 0.000 2.684 218 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 218 T C 1.750 176.506 174.700 0.092 0.000 1.036 218 T CA 1.706 63.841 62.100 0.059 0.000 1.148 218 T CB -0.418 68.473 68.868 0.038 0.000 0.863 218 T HN 0.419 nan 8.240 nan 0.000 0.436 219 I N 0.551 121.171 120.570 0.083 0.000 2.252 219 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 219 I C 2.267 178.456 176.117 0.121 0.000 1.102 219 I CA 1.062 62.433 61.300 0.119 0.000 1.385 219 I CB -0.396 37.651 38.000 0.079 0.000 1.064 219 I HN 0.179 nan 8.210 nan 0.000 0.414 220 L N -0.309 120.959 121.223 0.076 0.000 2.083 220 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 220 L C 2.735 179.633 176.870 0.047 0.000 1.083 220 L CA 1.198 56.069 54.840 0.053 0.000 0.752 220 L CB -0.544 41.538 42.059 0.039 0.000 0.899 220 L HN 0.230 nan 8.230 nan 0.000 0.433 221 S N -0.785 114.953 115.700 0.064 0.000 2.348 221 S HA -0.259 4.211 4.470 -0.000 0.000 0.221 221 S C 2.070 176.708 174.600 0.063 0.000 1.033 221 S CA 1.272 59.506 58.200 0.056 0.000 1.010 221 S CB -0.364 62.876 63.200 0.067 0.000 0.891 221 S HN 0.487 nan 8.310 nan 0.000 0.442 222 Y N 1.915 122.221 120.300 0.009 0.000 2.224 222 Y HA -0.007 4.544 4.550 0.002 0.000 0.289 222 Y C 1.886 177.791 175.900 0.008 0.000 1.146 222 Y CA 1.793 59.898 58.100 0.009 0.000 1.182 222 Y CB -0.214 38.250 38.460 0.008 0.000 0.983 222 Y HN 0.209 nan 8.280 nan 0.000 0.524 223 K N -0.182 120.122 120.400 -0.161 0.000 2.487 223 K HA 0.162 4.482 4.320 -0.000 0.000 0.192 223 K C 1.093 177.602 176.600 -0.152 0.000 1.027 223 K CA 0.566 56.725 56.287 -0.214 0.000 1.054 223 K CB -0.223 32.257 32.500 -0.033 0.000 0.824 223 K HN 0.499 nan 8.250 nan 0.000 0.510 224 G N 1.878 110.609 108.800 -0.115 0.000 2.249 224 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.273 224 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.273 224 G C 0.336 175.213 174.900 -0.039 0.000 1.036 224 G CA 0.050 45.106 45.100 -0.072 0.000 0.824 224 G HN 0.322 nan 8.290 nan 0.000 0.504 225 L N -0.679 120.532 121.223 -0.020 0.000 2.769 225 L HA 0.386 4.726 4.340 -0.000 0.000 0.240 225 L C 1.324 178.198 176.870 0.007 0.000 1.163 225 L CA -0.410 54.428 54.840 -0.004 0.000 0.962 225 L CB 0.209 42.271 42.059 0.005 0.000 1.258 225 L HN 0.199 nan 8.230 nan 0.000 0.513 226 L N 0.770 121.997 121.223 0.007 0.000 2.416 226 L HA 0.043 4.382 4.340 -0.000 0.000 0.272 226 L C 0.666 177.542 176.870 0.011 0.000 1.161 226 L CA 0.209 55.057 54.840 0.014 0.000 0.845 226 L CB 0.427 42.495 42.059 0.015 0.000 1.119 226 L HN 0.229 nan 8.230 nan 0.000 0.464 227 N N 2.058 120.767 118.700 0.015 0.000 2.420 227 N HA 0.023 4.763 4.740 -0.000 0.000 0.262 227 N C 0.533 176.049 175.510 0.011 0.000 1.144 227 N CA -0.329 52.728 53.050 0.012 0.000 0.952 227 N CB 0.613 39.110 38.487 0.017 0.000 1.081 227 N HN 0.598 nan 8.380 nan 0.000 0.480 228 Q N 1.331 121.135 119.800 0.006 0.000 2.408 228 Q HA 0.045 4.384 4.340 -0.000 0.000 0.205 228 Q C 0.388 176.391 176.000 0.004 0.000 0.919 228 Q CA -0.069 55.738 55.803 0.005 0.000 0.932 228 Q CB 0.394 29.134 28.738 0.003 0.000 1.058 228 Q HN 0.456 nan 8.270 nan 0.000 0.517 229 S N 2.561 118.262 115.700 0.002 0.000 2.549 229 S HA 0.079 4.549 4.470 -0.000 0.000 0.283 229 S C -1.574 173.026 174.600 0.000 0.000 1.320 229 S CA -1.273 56.926 58.200 -0.001 0.000 1.058 229 S CB 0.714 63.911 63.200 -0.004 0.000 0.882 229 S HN 0.087 nan 8.310 nan 0.000 0.498 230 P HA 0.139 nan 4.420 nan 0.000 0.255 230 P C 0.682 177.979 177.300 -0.005 0.000 1.248 230 P CA -0.061 63.039 63.100 -0.000 0.000 0.807 230 P CB -0.424 31.277 31.700 0.000 0.000 1.150 231 I N -2.185 118.379 120.570 -0.010 0.000 2.892 231 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 231 I C 0.235 176.337 176.117 -0.026 0.000 1.205 231 I CA -0.956 60.334 61.300 -0.017 0.000 1.409 231 I CB 0.371 38.360 38.000 -0.018 0.000 1.367 231 I HN -0.180 nan 8.210 nan 0.000 0.597 232 A N 6.765 129.565 122.820 -0.034 0.000 2.524 232 A HA 0.367 4.687 4.320 -0.000 0.000 0.250 232 A C -1.830 175.697 177.584 -0.096 0.000 1.078 232 A CA -0.931 51.073 52.037 -0.056 0.000 0.761 232 A CB -0.922 18.046 19.000 -0.053 0.000 1.012 232 A HN 0.758 nan 8.150 nan 0.000 0.500 233 P HA 0.233 nan 4.420 nan 0.000 0.274 233 P C -0.911 176.170 177.300 -0.365 0.000 1.246 233 P CA -0.347 62.629 63.100 -0.207 0.000 0.795 233 P CB 0.726 32.325 31.700 -0.167 0.000 1.006 234 D N 0.387 120.626 120.400 -0.270 0.000 2.193 234 D HA 0.332 4.972 4.640 -0.000 0.000 0.249 234 D C -0.170 176.000 176.300 -0.215 0.000 1.034 234 D CA 0.185 54.057 54.000 -0.214 0.000 0.902 234 D CB 0.689 41.452 40.800 -0.063 0.000 1.182 234 D HN 0.405 nan 8.370 nan 0.000 0.436 235 H N 1.092 120.138 119.070 -0.040 0.000 2.840 235 H HA 0.278 4.834 4.556 -0.000 0.000 0.340 235 H C -0.517 174.655 175.328 -0.260 0.000 1.004 235 H CA -0.370 55.560 56.048 -0.196 0.000 1.288 235 H CB 1.323 31.025 29.762 -0.100 0.000 1.607 235 H HN 0.193 nan 8.280 nan 0.000 0.522 236 Q N 2.775 122.392 119.800 -0.305 0.000 2.333 236 Q HA 0.377 4.717 4.340 -0.000 0.000 0.265 236 Q C -0.928 174.771 176.000 -0.501 0.000 0.989 236 Q CA -0.663 54.970 55.803 -0.283 0.000 0.842 236 Q CB 1.806 30.421 28.738 -0.204 0.000 1.262 236 Q HN 0.386 nan 8.270 nan 0.000 0.451 237 F N 3.435 123.351 119.950 -0.057 0.000 2.375 237 F HA 0.403 4.929 4.527 -0.001 0.000 0.361 237 F C -0.309 175.346 175.800 -0.241 0.000 1.117 237 F CA -0.589 57.355 58.000 -0.094 0.000 1.037 237 F CB 0.805 39.736 39.000 -0.115 0.000 1.192 237 F HN 0.212 nan 8.300 nan 0.000 0.452 238 L N 2.843 124.023 121.223 -0.072 0.000 2.317 238 L HA 0.694 5.033 4.340 -0.000 0.000 0.281 238 L C 0.064 176.763 176.870 -0.286 0.000 1.024 238 L CA -0.551 54.181 54.840 -0.180 0.000 0.810 238 L CB 2.145 44.138 42.059 -0.110 0.000 1.240 238 L HN 0.513 nan 8.230 nan 0.000 0.427 239 T N -1.066 113.288 114.554 -0.334 0.000 2.900 239 T HA 0.297 4.646 4.350 -0.000 0.000 0.295 239 T C 0.747 175.345 174.700 -0.170 0.000 1.044 239 T CA -0.177 61.759 62.100 -0.273 0.000 0.995 239 T CB 1.578 70.232 68.868 -0.358 0.000 1.072 239 T HN 0.771 nan 8.240 nan 0.000 0.473 240 T N 0.891 115.372 114.554 -0.122 0.000 3.100 240 T HA 0.328 4.677 4.350 -0.000 0.000 0.253 240 T C 1.142 175.808 174.700 -0.057 0.000 1.118 240 T CA 0.310 62.343 62.100 -0.112 0.000 1.058 240 T CB -0.126 68.672 68.868 -0.115 0.000 0.953 240 T HN 0.673 nan 8.240 nan 0.000 0.515 241 G N 0.970 109.758 108.800 -0.019 0.000 2.543 241 G HA2 0.621 4.581 3.960 -0.000 0.000 0.267 241 G HA3 0.621 4.581 3.960 -0.000 0.000 0.267 241 G C -0.201 174.706 174.900 0.011 0.000 1.406 241 G CA -0.644 44.465 45.100 0.016 0.000 1.048 241 G HN 0.579 nan 8.290 nan 0.000 0.548 242 A N -0.839 122.001 122.820 0.032 0.000 2.388 242 A HA 0.422 4.742 4.320 -0.000 0.000 0.257 242 A C 1.630 179.242 177.584 0.046 0.000 1.095 242 A CA -0.125 51.928 52.037 0.027 0.000 0.791 242 A CB 0.547 19.564 19.000 0.027 0.000 1.029 242 A HN 0.764 nan 8.150 nan 0.000 0.489 243 R N 0.742 121.256 120.500 0.024 0.000 2.080 243 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 243 R C 0.707 177.052 176.300 0.075 0.000 1.137 243 R CA 2.130 58.249 56.100 0.032 0.000 0.943 243 R CB -0.204 30.103 30.300 0.011 0.000 0.846 243 R HN 0.862 nan 8.270 nan 0.000 0.431 244 D N 0.235 120.667 120.400 0.052 0.000 2.178 244 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 244 D C 1.895 178.220 176.300 0.043 0.000 0.974 244 D CA 0.768 54.795 54.000 0.046 0.000 0.841 244 D CB -0.159 40.658 40.800 0.028 0.000 0.953 244 D HN 0.365 nan 8.370 nan 0.000 0.478 245 Q N 0.311 120.141 119.800 0.050 0.000 2.050 245 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 245 Q C 2.129 178.135 176.000 0.009 0.000 0.980 245 Q CA 0.934 56.753 55.803 0.027 0.000 0.840 245 Q CB -0.536 28.225 28.738 0.038 0.000 0.898 245 Q HN 0.312 nan 8.270 nan 0.000 0.424 246 F N 0.933 120.832 119.950 -0.085 0.000 2.102 246 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 246 F C 2.253 177.955 175.800 -0.163 0.000 1.105 246 F CA 1.792 59.718 58.000 -0.124 0.000 1.239 246 F CB -0.323 38.635 39.000 -0.071 0.000 0.991 246 F HN 0.174 nan 8.300 nan 0.000 0.474 247 A N -0.036 122.887 122.820 0.172 0.000 1.933 247 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 247 A C 2.233 179.762 177.584 -0.093 0.000 1.175 247 A CA 1.893 53.955 52.037 0.040 0.000 0.628 247 A CB -0.787 18.248 19.000 0.060 0.000 0.814 247 A HN 0.479 nan 8.150 nan 0.000 0.444 248 K N -0.415 119.931 120.400 -0.089 0.000 1.984 248 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 248 K C 1.936 178.399 176.600 -0.228 0.000 1.046 248 K CA 1.488 57.704 56.287 -0.118 0.000 0.934 248 K CB -0.338 32.121 32.500 -0.069 0.000 0.717 248 K HN 0.430 nan 8.250 nan 0.000 0.438 249 I N 0.879 121.253 120.570 -0.327 0.000 2.315 249 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 249 I C 2.020 177.650 176.117 -0.812 0.000 1.125 249 I CA 1.471 62.431 61.300 -0.566 0.000 1.392 249 I CB -0.128 37.480 38.000 -0.654 0.000 1.065 249 I HN 0.317 nan 8.210 nan 0.000 0.424 250 A N 0.260 122.705 122.820 -0.625 0.000 1.883 250 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 250 A C 2.205 179.709 177.584 -0.134 0.000 1.186 250 A CA 2.147 53.935 52.037 -0.415 0.000 0.624 250 A CB -1.011 17.770 19.000 -0.365 0.000 0.822 250 A HN 0.655 nan 8.150 nan 0.000 0.444 251 D N -0.185 120.123 120.400 -0.152 0.000 2.092 251 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 251 D C 1.201 177.451 176.300 -0.083 0.000 0.994 251 D CA 1.828 55.785 54.000 -0.071 0.000 0.828 251 D CB -0.300 40.457 40.800 -0.072 0.000 0.963 251 D HN 0.361 nan 8.370 nan 0.000 0.450 252 D N 0.051 120.362 120.400 -0.149 0.000 2.160 252 D HA -0.207 4.433 4.640 -0.000 0.000 0.189 252 D C 1.898 178.190 176.300 -0.013 0.000 1.003 252 D CA 1.218 55.160 54.000 -0.096 0.000 0.846 252 D CB -0.670 40.056 40.800 -0.122 0.000 0.949 252 D HN 0.462 nan 8.370 nan 0.000 0.446 253 W N 0.003 121.081 121.300 -0.370 0.000 2.378 253 W HA 0.076 4.736 4.660 0.000 0.000 0.313 253 W C 0.950 176.956 176.519 -0.855 0.000 1.197 253 W CA 0.253 57.165 57.345 -0.720 0.000 1.304 253 W CB -1.240 27.538 29.460 -1.136 0.000 1.148 253 W HN -0.080 nan 8.180 nan 0.000 0.494 261 V N 5.096 125.138 119.914 0.213 0.000 2.435 261 V HA 0.332 4.452 4.120 -0.000 0.000 0.290 261 V C -0.077 175.989 176.094 -0.046 0.000 1.030 261 V CA -0.323 62.010 62.300 0.054 0.000 0.881 261 V CB 1.573 33.437 31.823 0.068 0.000 0.983 261 V HN 0.720 nan 8.190 nan 0.000 0.445 262 E N 2.867 122.985 120.200 -0.137 0.000 2.383 262 E HA 0.459 4.809 4.350 -0.000 0.000 0.275 262 E C -1.302 175.219 176.600 -0.131 0.000 0.918 262 E CA -0.792 55.539 56.400 -0.116 0.000 0.764 262 E CB 1.909 31.530 29.700 -0.133 0.000 1.252 262 E HN 0.577 nan 8.360 nan 0.000 0.449 263 C N 3.943 123.190 119.300 -0.088 0.000 2.435 263 C HA 0.677 5.137 4.460 -0.000 0.000 0.375 263 C C 0.248 175.188 174.990 -0.083 0.000 1.281 263 C CA -0.349 58.616 59.018 -0.089 0.000 1.963 263 C CB -1.654 26.055 27.740 -0.050 0.000 2.490 263 C HN 0.656 nan 8.230 nan 0.000 0.557 264 I N 3.227 123.726 120.570 -0.119 0.000 3.108 264 I HA 0.758 4.928 4.170 -0.000 0.000 0.312 264 I C -0.370 175.662 176.117 -0.142 0.000 1.095 264 I CA -0.369 60.857 61.300 -0.122 0.000 1.000 264 I CB 2.051 39.929 38.000 -0.203 0.000 1.229 264 I HN 0.519 nan 8.210 nan 0.000 0.454 265 S N 3.025 118.654 115.700 -0.118 0.000 2.659 265 S HA 0.545 5.015 4.470 -0.000 0.000 0.312 265 S C -0.614 173.927 174.600 -0.099 0.000 1.114 265 S CA -0.717 57.427 58.200 -0.094 0.000 1.063 265 S CB 0.598 63.778 63.200 -0.034 0.000 0.996 265 S HN 0.615 nan 8.310 nan 0.000 0.478 266 L N 5.265 126.407 121.223 -0.136 0.000 2.654 266 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 266 L C 0.434 177.326 176.870 0.036 0.000 1.169 266 L CA 0.523 55.322 54.840 -0.068 0.000 0.947 266 L CB -0.269 41.752 42.059 -0.063 0.000 1.232 266 L HN 0.671 nan 8.230 nan 0.000 0.486 267 Q N 1.881 121.753 119.800 0.121 0.000 2.462 267 Q HA 0.390 4.730 4.340 -0.000 0.000 0.285 267 Q C -1.041 175.026 176.000 0.111 0.000 1.035 267 Q CA -0.948 54.911 55.803 0.094 0.000 0.799 267 Q CB 2.726 31.507 28.738 0.072 0.000 1.452 267 Q HN 0.444 nan 8.270 nan 0.000 0.404 268 E N 0.000 120.238 120.200 0.063 0.000 2.725 268 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 268 E CA 0.000 56.423 56.400 0.039 0.000 0.976 268 E CB 0.000 29.713 29.700 0.021 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440