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 1a3b_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.014 38.000 0.024 0.000 1.214 17 V N 5.320 125.268 119.914 0.056 0.000 2.435 17 V HA 0.478 4.588 4.120 -0.016 0.000 0.290 17 V C 0.657 176.784 176.094 0.054 0.000 1.030 17 V CA -0.332 61.998 62.300 0.051 0.000 0.881 17 V CB 1.378 33.232 31.823 0.051 0.000 0.983 17 V HN 0.868 nan 8.190 nan 0.000 0.445 18 E N 1.727 121.953 120.200 0.043 0.000 2.637 18 E HA -0.172 4.168 4.350 -0.016 0.000 0.265 18 E C 0.547 177.175 176.600 0.046 0.000 1.073 18 E CA 0.976 57.401 56.400 0.041 0.000 0.778 18 E CB -1.151 28.577 29.700 0.048 0.000 1.362 18 E HN 0.999 nan 8.360 nan 0.000 0.413 19 G N -0.023 108.799 108.800 0.037 0.000 2.641 19 G HA2 0.708 4.658 3.960 -0.016 0.000 0.239 19 G HA3 0.708 4.658 3.960 -0.016 0.000 0.239 19 G C -0.059 174.851 174.900 0.017 0.000 1.402 19 G CA 0.396 45.514 45.100 0.029 0.000 1.046 19 G HN 0.450 nan 8.290 nan 0.000 0.565 20 S N -1.243 114.460 115.700 0.005 0.000 2.570 20 S HA 0.441 4.901 4.470 -0.016 0.000 0.270 20 S C -1.730 172.865 174.600 -0.009 0.000 1.149 20 S CA -0.830 57.372 58.200 0.003 0.000 0.837 20 S CB 1.925 65.130 63.200 0.008 0.000 1.124 20 S HN 0.355 nan 8.310 nan 0.000 0.465 21 D N 1.838 122.239 120.400 0.001 0.000 2.488 21 D HA 0.470 5.100 4.640 -0.016 0.000 0.238 21 D C 0.607 176.920 176.300 0.022 0.000 1.138 21 D CA 0.631 54.636 54.000 0.008 0.000 0.873 21 D CB 0.758 41.583 40.800 0.043 0.000 1.183 21 D HN 0.883 nan 8.370 nan 0.000 0.458 22 A N 2.905 125.741 122.820 0.027 0.000 2.351 22 A HA 0.201 4.511 4.320 -0.016 0.000 0.257 22 A C 0.541 178.179 177.584 0.090 0.000 1.087 22 A CA -0.394 51.656 52.037 0.022 0.000 0.798 22 A CB 0.330 19.311 19.000 -0.032 0.000 1.033 22 A HN 0.544 nan 8.150 nan 0.000 0.488 23 E N 0.563 120.755 120.200 -0.014 0.000 2.374 23 E HA 0.223 4.563 4.350 -0.016 0.000 0.260 23 E C -0.310 176.210 176.600 -0.134 0.000 1.101 23 E CA -0.632 55.731 56.400 -0.060 0.000 0.907 23 E CB 0.550 30.210 29.700 -0.066 0.000 1.014 23 E HN 0.461 nan 8.360 nan 0.000 0.427 24 I N 1.938 122.389 120.570 -0.198 0.000 2.598 24 I HA -0.000 4.160 4.170 -0.016 0.000 0.284 24 I C 1.412 177.461 176.117 -0.114 0.000 1.140 24 I CA 0.907 62.078 61.300 -0.215 0.000 1.420 24 I CB -0.537 37.368 38.000 -0.157 0.000 1.387 24 I HN 0.880 nan 8.210 nan 0.000 0.553 25 G N 5.599 114.352 108.800 -0.079 0.000 2.179 25 G HA2 -0.344 3.606 3.960 -0.016 0.000 0.257 25 G HA3 -0.344 3.606 3.960 -0.016 0.000 0.257 25 G C 0.961 175.687 174.900 -0.290 0.000 1.010 25 G CA 0.637 45.648 45.100 -0.147 0.000 0.736 25 G HN 0.644 nan 8.290 nan 0.000 0.513 26 M N -0.314 119.118 119.600 -0.279 0.000 2.254 26 M HA 0.221 4.691 4.480 -0.016 0.000 0.265 26 M C 1.412 177.352 176.300 -0.601 0.000 1.066 26 M CA 1.857 56.949 55.300 -0.347 0.000 1.123 26 M CB 0.313 32.772 32.600 -0.235 0.000 1.388 26 M HN 0.302 nan 8.290 nan 0.000 0.425 27 S N 0.595 115.905 115.700 -0.651 0.000 2.128 27 S HA 0.347 4.808 4.470 -0.016 0.000 0.157 27 S C -2.037 171.924 174.600 -1.066 0.000 1.650 27 S CA -1.267 56.322 58.200 -1.017 0.000 1.269 27 S CB 0.632 63.498 63.200 -0.556 0.000 1.227 27 S HN 0.238 nan 8.310 nan 0.000 0.405 28 P HA 0.087 nan 4.420 nan 0.000 0.242 28 P C 0.544 177.637 177.300 -0.344 0.000 1.197 28 P CA 0.161 62.913 63.100 -0.580 0.000 0.765 28 P CB -0.302 31.148 31.700 -0.417 0.000 0.936 29 W N -1.061 120.217 121.300 -0.036 0.000 3.290 29 W HA 0.440 5.092 4.660 -0.013 0.000 0.287 29 W C 0.566 177.105 176.519 0.032 0.000 1.288 29 W CA -0.686 56.652 57.345 -0.012 0.000 1.725 29 W CB -1.365 28.081 29.460 -0.024 0.000 1.103 29 W HN -0.162 nan 8.180 nan 0.000 0.670 30 Q N 2.062 121.878 119.800 0.028 0.000 2.300 30 Q HA 0.302 4.632 4.340 -0.016 0.000 0.280 30 Q C -0.727 175.410 176.000 0.227 0.000 1.033 30 Q CA 0.346 56.215 55.803 0.111 0.000 0.903 30 Q CB 0.872 29.571 28.738 -0.065 0.000 1.195 30 Q HN 0.115 nan 8.270 nan 0.000 0.386 31 V N 5.334 125.420 119.914 0.287 0.000 2.735 31 V HA 0.460 4.571 4.120 -0.016 0.000 0.310 31 V C -0.556 175.766 176.094 0.381 0.000 1.061 31 V CA -0.889 61.588 62.300 0.295 0.000 0.913 31 V CB 1.989 33.947 31.823 0.225 0.000 1.005 31 V HN 0.922 nan 8.190 nan 0.000 0.428 32 M N 5.234 125.002 119.600 0.280 0.000 2.167 32 M HA 0.574 5.044 4.480 -0.016 0.000 0.333 32 M C -1.624 174.762 176.300 0.145 0.000 1.030 32 M CA -0.553 54.862 55.300 0.191 0.000 0.963 32 M CB 1.077 33.558 32.600 -0.198 0.000 1.589 32 M HN 0.542 nan 8.290 nan 0.000 0.431 33 L N 5.770 127.096 121.223 0.171 0.000 2.278 33 L HA 0.407 4.737 4.340 -0.016 0.000 0.287 33 L C -1.085 175.899 176.870 0.189 0.000 1.072 33 L CA -0.225 54.706 54.840 0.151 0.000 0.819 33 L CB 0.336 42.462 42.059 0.113 0.000 1.176 33 L HN 0.648 nan 8.230 nan 0.000 0.435 34 F N 4.169 124.114 119.950 -0.009 0.000 2.493 34 F HA 0.428 4.944 4.527 -0.017 0.000 0.329 34 F C 0.267 176.055 175.800 -0.020 0.000 1.126 34 F CA -0.755 57.228 58.000 -0.028 0.000 0.937 34 F CB 1.352 40.324 39.000 -0.047 0.000 1.146 34 F HN 0.381 nan 8.300 nan 0.000 0.442 35 R N 5.139 125.394 120.500 -0.409 0.000 2.389 35 R HA 0.180 4.510 4.340 -0.016 0.000 0.295 35 R C 0.897 176.920 176.300 -0.461 0.000 1.075 35 R CA -0.156 55.744 56.100 -0.333 0.000 1.005 35 R CB 0.900 31.030 30.300 -0.283 0.000 0.987 35 R HN 0.823 nan 8.270 nan 0.000 0.452 36 K N 2.904 123.187 120.400 -0.196 0.000 2.360 36 K HA 0.002 4.312 4.320 -0.016 0.000 0.201 36 K C -1.413 175.103 176.600 -0.139 0.000 1.046 36 K CA 0.206 56.429 56.287 -0.106 0.000 0.945 36 K CB -0.665 31.815 32.500 -0.033 0.000 0.750 36 K HN 0.552 nan 8.250 nan 0.000 0.464 37 P HA -0.096 nan 4.420 nan 0.000 0.266 37 P C -0.711 176.464 177.300 -0.208 0.000 1.193 37 P CA 0.522 63.552 63.100 -0.117 0.000 0.770 37 P CB 0.375 32.022 31.700 -0.088 0.000 0.836 38 Q N 1.991 121.664 119.800 -0.212 0.000 2.286 38 Q HA 0.114 4.444 4.340 -0.016 0.000 0.265 38 Q C 0.443 176.156 176.000 -0.477 0.000 1.080 38 Q CA 0.458 56.011 55.803 -0.417 0.000 0.906 38 Q CB 0.226 28.917 28.738 -0.078 0.000 1.227 38 Q HN 0.530 nan 8.270 nan 0.000 0.409 39 E N 2.003 121.723 120.200 -0.799 0.000 2.423 39 E HA 0.345 4.685 4.350 -0.016 0.000 0.280 39 E C -1.409 174.975 176.600 -0.360 0.000 1.030 39 E CA -0.998 55.165 56.400 -0.395 0.000 0.812 39 E CB 0.890 30.471 29.700 -0.197 0.000 1.313 39 E HN 0.347 nan 8.360 nan 0.000 0.456 40 L N 2.336 123.543 121.223 -0.027 0.000 2.360 40 L HA 0.225 4.555 4.340 -0.016 0.000 0.276 40 L C -0.189 176.702 176.870 0.036 0.000 1.121 40 L CA -0.129 54.764 54.840 0.088 0.000 0.845 40 L CB 0.339 42.468 42.059 0.117 0.000 1.143 40 L HN 0.758 nan 8.230 nan 0.000 0.452 41 L N 4.059 125.311 121.223 0.048 0.000 2.269 41 L HA 0.239 4.570 4.340 -0.016 0.000 0.200 41 L C 0.334 177.249 176.870 0.074 0.000 1.069 41 L CA 0.209 55.069 54.840 0.035 0.000 0.804 41 L CB 0.301 42.366 42.059 0.010 0.000 0.987 41 L HN 0.670 nan 8.230 nan 0.000 0.468 42 c N -2.239 116.426 118.600 0.108 0.000 3.211 42 c HA 0.545 5.105 4.570 -0.016 0.000 0.350 42 c C 0.242 174.448 174.090 0.194 0.000 1.413 42 c CA -1.051 55.356 56.329 0.129 0.000 1.203 42 c CB 0.804 43.348 42.510 0.057 0.000 1.506 42 c HN 0.416 nan 8.230 nan 0.000 0.448 43 G N -0.074 108.847 108.800 0.202 0.000 2.522 43 G HA2 0.880 4.830 3.960 -0.016 0.000 0.304 43 G HA3 0.880 4.830 3.960 -0.016 0.000 0.304 43 G C -0.623 174.395 174.900 0.197 0.000 1.210 43 G CA 0.461 45.711 45.100 0.250 0.000 0.960 43 G HN 1.707 nan 8.290 nan 0.000 0.497 44 A N -0.811 122.141 122.820 0.219 0.000 2.511 44 A HA 0.856 5.166 4.320 -0.016 0.000 0.293 44 A C -0.435 177.284 177.584 0.225 0.000 1.098 44 A CA 0.147 52.305 52.037 0.200 0.000 0.643 44 A CB 1.015 20.127 19.000 0.186 0.000 1.302 44 A HN 2.123 nan 8.150 nan 0.000 0.446 45 S N -0.737 115.096 115.700 0.222 0.000 2.546 45 S HA 0.687 5.147 4.470 -0.016 0.000 0.274 45 S C -1.340 173.399 174.600 0.231 0.000 1.121 45 S CA -0.556 57.793 58.200 0.248 0.000 0.887 45 S CB 1.434 64.769 63.200 0.224 0.000 1.094 45 S HN 1.810 nan 8.310 nan 0.000 0.474 46 L N 3.069 124.442 121.223 0.250 0.000 2.260 46 L HA 0.579 4.909 4.340 -0.016 0.000 0.289 46 L C 0.383 177.358 176.870 0.176 0.000 1.057 46 L CA -0.421 54.549 54.840 0.218 0.000 0.811 46 L CB 0.558 42.738 42.059 0.202 0.000 1.184 46 L HN 0.854 nan 8.230 nan 0.000 0.429 47 I N 1.463 122.142 120.570 0.182 0.000 4.082 47 I HA 0.462 4.622 4.170 -0.016 0.000 0.337 47 I C 0.267 176.476 176.117 0.153 0.000 1.352 47 I CA 0.187 61.564 61.300 0.128 0.000 1.097 47 I CB 0.031 38.104 38.000 0.122 0.000 1.048 47 I HN 0.592 nan 8.210 nan 0.000 0.393 48 S N 0.656 116.495 115.700 0.232 0.000 2.663 48 S HA 0.124 4.584 4.470 -0.016 0.000 0.264 48 S C -0.361 174.475 174.600 0.393 0.000 1.112 48 S CA 0.000 58.386 58.200 0.310 0.000 0.823 48 S CB 0.693 64.091 63.200 0.330 0.000 1.111 48 S HN 0.283 nan 8.310 nan 0.000 0.476 49 D N -0.067 120.567 120.400 0.390 0.000 2.363 49 D HA 0.114 4.744 4.640 -0.016 0.000 0.226 49 D C 0.993 177.378 176.300 0.141 0.000 1.020 49 D CA 0.339 54.504 54.000 0.276 0.000 0.892 49 D CB -0.175 40.570 40.800 -0.092 0.000 0.900 49 D HN 0.533 nan 8.370 nan 0.000 0.531 50 R N -1.739 118.842 120.500 0.135 0.000 2.519 50 R HA 0.186 4.516 4.340 -0.016 0.000 0.375 50 R C -1.025 175.121 176.300 -0.257 0.000 0.926 50 R CA -0.390 55.666 56.100 -0.073 0.000 1.166 50 R CB 0.626 30.825 30.300 -0.168 0.000 1.626 50 R HN 0.022 nan 8.270 nan 0.000 0.529 51 W N 0.376 121.740 121.300 0.106 0.000 2.839 51 W HA 0.496 5.148 4.660 -0.012 0.000 0.334 51 W C -0.651 175.937 176.519 0.114 0.000 1.064 51 W CA -0.692 56.712 57.345 0.099 0.000 1.236 51 W CB 1.901 31.403 29.460 0.070 0.000 1.405 51 W HN -0.352 nan 8.180 nan 0.000 0.478 52 V N 4.737 124.867 119.914 0.359 0.000 2.540 52 V HA 0.455 4.565 4.120 -0.016 0.000 0.302 52 V C -0.902 175.368 176.094 0.293 0.000 1.035 52 V CA -1.041 61.424 62.300 0.274 0.000 0.873 52 V CB 1.650 33.593 31.823 0.200 0.000 0.992 52 V HN 0.358 nan 8.190 nan 0.000 0.428 53 L N 4.386 125.760 121.223 0.251 0.000 2.317 53 L HA 0.901 5.231 4.340 -0.016 0.000 0.281 53 L C -0.067 176.926 176.870 0.204 0.000 1.024 53 L CA 0.932 55.915 54.840 0.239 0.000 0.810 53 L CB 1.857 44.046 42.059 0.215 0.000 1.240 53 L HN 0.861 nan 8.230 nan 0.000 0.427 54 T N 2.758 117.424 114.554 0.187 0.000 2.665 54 T HA 0.772 5.113 4.350 -0.016 0.000 0.303 54 T C -1.455 173.294 174.700 0.081 0.000 1.334 54 T CA -0.054 62.123 62.100 0.128 0.000 1.011 54 T CB 1.068 69.995 68.868 0.099 0.000 1.573 54 T HN 0.877 nan 8.240 nan 0.000 0.492 55 A N 0.767 123.585 122.820 -0.002 0.000 2.331 55 A HA 0.712 5.022 4.320 -0.016 0.000 0.283 55 A C 1.506 178.970 177.584 -0.201 0.000 1.142 55 A CA 0.309 52.295 52.037 -0.084 0.000 0.812 55 A CB 0.249 19.160 19.000 -0.149 0.000 1.074 55 A HN 1.219 nan 8.150 nan 0.000 0.497 56 A N 1.370 124.018 122.820 -0.287 0.000 1.940 56 A HA -0.183 4.127 4.320 -0.016 0.000 0.219 56 A C 1.807 179.139 177.584 -0.420 0.000 1.176 56 A CA 1.829 53.560 52.037 -0.509 0.000 0.631 56 A CB -1.026 17.242 19.000 -1.220 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.982 116.932 119.070 -0.260 0.000 2.561 57 H HA -0.047 4.498 4.556 -0.019 0.000 0.278 57 H C 1.599 176.948 175.328 0.035 0.000 1.014 57 H CA 1.249 57.325 56.048 0.047 0.000 1.211 57 H CB -0.544 29.331 29.762 0.187 0.000 1.365 57 H HN 0.417 nan 8.280 nan 0.000 0.594 58 c N 1.141 119.516 118.600 -0.375 0.000 2.481 58 c HA 0.255 4.815 4.570 -0.016 0.000 0.275 58 c C 1.340 175.385 174.090 -0.075 0.000 1.419 58 c CA -0.159 56.031 56.329 -0.231 0.000 1.773 58 c CB -0.674 41.702 42.510 -0.222 0.000 1.862 58 c HN 0.366 nan 8.230 nan 0.000 0.530 59 L N -0.779 120.404 121.223 -0.067 0.000 2.313 59 L HA 0.435 4.765 4.340 -0.016 0.000 0.268 59 L C 0.393 177.253 176.870 -0.017 0.000 1.010 59 L CA -0.075 54.745 54.840 -0.033 0.000 0.814 59 L CB 1.322 43.364 42.059 -0.029 0.000 1.304 59 L HN -0.103 nan 8.230 nan 0.000 0.441 60 T N -1.215 113.315 114.554 -0.040 0.000 2.884 60 T HA 0.161 4.502 4.350 -0.016 0.000 0.277 60 T C 0.840 175.514 174.700 -0.044 0.000 0.976 60 T CA -0.241 61.831 62.100 -0.045 0.000 0.956 60 T CB 1.231 70.073 68.868 -0.044 0.000 1.113 60 T HN 0.640 nan 8.240 nan 0.000 0.554 61 E N 1.162 121.330 120.200 -0.053 0.000 2.033 61 E HA -0.123 4.218 4.350 -0.016 0.000 0.199 61 E C 1.853 178.432 176.600 -0.034 0.000 1.011 61 E CA 1.735 58.105 56.400 -0.050 0.000 0.815 61 E CB -0.122 29.539 29.700 -0.066 0.000 0.755 61 E HN 0.513 nan 8.360 nan 0.000 0.451 62 N N 1.166 119.846 118.700 -0.033 0.000 2.609 62 N HA -0.096 4.634 4.740 -0.016 0.000 0.190 62 N C 0.264 175.761 175.510 -0.022 0.000 1.157 62 N CA 0.629 53.664 53.050 -0.025 0.000 0.918 62 N CB 0.043 38.515 38.487 -0.025 0.000 0.978 62 N HN 0.194 nan 8.380 nan 0.000 0.448 63 D N 0.399 120.782 120.400 -0.027 0.000 2.289 63 D HA 0.111 4.741 4.640 -0.016 0.000 0.207 63 D C 0.738 177.021 176.300 -0.028 0.000 0.966 63 D CA 0.441 54.421 54.000 -0.033 0.000 0.868 63 D CB 0.588 41.365 40.800 -0.039 0.000 0.943 63 D HN 0.256 nan 8.370 nan 0.000 0.514 64 L N -0.338 120.879 121.223 -0.010 0.000 2.279 64 L HA 0.575 4.905 4.340 -0.016 0.000 0.262 64 L C -0.369 176.528 176.870 0.045 0.000 1.019 64 L CA -0.892 53.957 54.840 0.015 0.000 0.823 64 L CB 2.081 44.150 42.059 0.018 0.000 1.358 64 L HN -0.311 nan 8.230 nan 0.000 0.432 65 L N 0.470 121.748 121.223 0.092 0.000 2.424 65 L HA 0.636 4.966 4.340 -0.016 0.000 0.258 65 L C -1.335 175.605 176.870 0.118 0.000 0.995 65 L CA -0.866 54.039 54.840 0.109 0.000 0.821 65 L CB 2.836 44.994 42.059 0.166 0.000 1.383 65 L HN 0.212 nan 8.230 nan 0.000 0.410 66 V N 2.222 122.186 119.914 0.084 0.000 2.409 66 V HA 0.478 4.588 4.120 -0.016 0.000 0.291 66 V C -0.515 175.611 176.094 0.054 0.000 1.020 66 V CA -0.491 61.859 62.300 0.083 0.000 0.848 66 V CB 1.972 33.845 31.823 0.082 0.000 0.990 66 V HN 0.635 nan 8.190 nan 0.000 0.430 67 R N 6.090 126.608 120.500 0.031 0.000 2.288 67 R HA 0.661 4.991 4.340 -0.016 0.000 0.326 67 R C -1.062 175.258 176.300 0.033 0.000 0.959 67 R CA -0.377 55.709 56.100 -0.024 0.000 0.834 67 R CB 1.533 31.735 30.300 -0.164 0.000 1.157 67 R HN 0.576 nan 8.270 nan 0.000 0.470 68 I N 0.661 121.265 120.570 0.057 0.000 2.493 68 I HA 0.412 4.572 4.170 -0.016 0.000 0.298 68 I C 1.011 177.179 176.117 0.085 0.000 0.998 68 I CA -0.550 60.812 61.300 0.103 0.000 1.137 68 I CB 2.067 40.140 38.000 0.122 0.000 1.310 68 I HN 0.868 nan 8.210 nan 0.000 0.445 69 G N 3.413 112.281 108.800 0.113 0.000 2.137 69 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.237 69 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.237 69 G C 0.062 175.004 174.900 0.071 0.000 1.002 69 G CA -0.357 44.807 45.100 0.107 0.000 0.702 69 G HN 0.596 nan 8.290 nan 0.000 0.515 70 K N -1.360 119.121 120.400 0.135 0.000 2.098 70 K HA 0.595 4.905 4.320 -0.016 0.000 0.257 70 K C 0.784 177.607 176.600 0.372 0.000 0.999 70 K CA -0.242 56.135 56.287 0.150 0.000 0.924 70 K CB 1.112 33.630 32.500 0.030 0.000 1.028 70 K HN 0.352 nan 8.250 nan 0.000 0.466 71 H N -0.601 118.589 119.070 0.200 0.000 1.837 71 H HA 0.113 4.659 4.556 -0.017 0.000 0.168 71 H C 0.041 175.566 175.328 0.329 0.000 0.966 71 H CA 0.203 56.387 56.048 0.228 0.000 1.037 71 H CB 0.203 29.992 29.762 0.046 0.000 1.008 71 H HN 0.458 nan 8.280 nan 0.000 0.340 72 S N 0.749 116.497 115.700 0.080 0.000 2.562 72 S HA 0.080 4.541 4.470 -0.016 0.000 0.281 72 S C 1.446 175.990 174.600 -0.094 0.000 1.333 72 S CA -0.098 58.088 58.200 -0.023 0.000 1.052 72 S CB 0.835 64.019 63.200 -0.027 0.000 0.884 72 S HN 0.550 nan 8.310 nan 0.000 0.506 73 R N 1.814 122.250 120.500 -0.107 0.000 2.062 73 R HA -0.045 4.285 4.340 -0.016 0.000 0.226 73 R C 1.951 178.066 176.300 -0.307 0.000 1.125 73 R CA 2.003 57.885 56.100 -0.363 0.000 0.966 73 R CB -0.612 29.655 30.300 -0.055 0.000 0.861 73 R HN 0.856 nan 8.270 nan 0.000 0.433 74 T N -2.850 111.617 114.554 -0.146 0.000 3.000 74 T HA 0.299 4.639 4.350 -0.016 0.000 0.248 74 T C 1.068 175.717 174.700 -0.084 0.000 1.034 74 T CA 0.147 62.192 62.100 -0.093 0.000 1.060 74 T CB -0.161 68.690 68.868 -0.028 0.000 0.983 74 T HN 0.258 nan 8.240 nan 0.000 0.482 75 R N 0.524 120.977 120.500 -0.079 0.000 2.641 75 R HA 0.581 4.911 4.340 -0.016 0.000 0.269 75 R C -0.046 176.220 176.300 -0.057 0.000 1.074 75 R CA -0.532 55.540 56.100 -0.047 0.000 1.133 75 R CB -0.616 29.656 30.300 -0.046 0.000 1.029 75 R HN 0.553 nan 8.270 nan 0.000 0.488 76 Y N 0.791 121.018 120.300 -0.122 0.000 2.488 76 Y HA 0.646 5.186 4.550 -0.017 0.000 0.385 76 Y C 0.558 176.394 175.900 -0.107 0.000 1.371 76 Y CA -0.718 57.300 58.100 -0.136 0.000 1.712 76 Y CB 0.941 39.333 38.460 -0.115 0.000 1.715 76 Y HN 0.838 nan 8.280 nan 0.000 0.607 77 R N 1.130 121.183 120.500 -0.745 0.000 2.633 77 R HA 0.191 4.521 4.340 -0.016 0.000 0.256 77 R C -0.905 175.236 176.300 -0.265 0.000 1.131 77 R CA 0.150 55.966 56.100 -0.474 0.000 0.994 77 R CB 0.297 30.517 30.300 -0.132 0.000 1.261 77 R HN 0.982 nan 8.270 nan 0.000 0.446 78 N N 2.183 120.781 118.700 -0.170 0.000 2.909 78 N HA -0.251 4.479 4.740 -0.016 0.000 0.242 78 N C 0.290 175.727 175.510 -0.122 0.000 0.975 78 N CA 1.386 54.380 53.050 -0.093 0.000 0.921 78 N CB -0.622 37.825 38.487 -0.068 0.000 1.112 78 N HN 0.516 nan 8.380 nan 0.000 0.581 79 I N 0.193 120.635 120.570 -0.214 0.000 3.669 79 I HA 0.007 4.167 4.170 -0.016 0.000 0.255 79 I C 0.865 176.883 176.117 -0.165 0.000 1.144 79 I CA -0.157 60.988 61.300 -0.258 0.000 1.447 79 I CB 0.188 37.910 38.000 -0.462 0.000 1.622 79 I HN 0.129 nan 8.210 nan 0.000 0.435 80 E N 3.314 123.381 120.200 -0.222 0.000 2.366 80 E HA 0.247 4.587 4.350 -0.016 0.000 0.266 80 E C -0.855 175.710 176.600 -0.057 0.000 1.051 80 E CA -0.440 55.881 56.400 -0.131 0.000 0.884 80 E CB 0.914 30.502 29.700 -0.187 0.000 1.006 80 E HN -0.063 nan 8.360 nan 0.000 0.417 81 K N 3.083 123.490 120.400 0.011 0.000 2.270 81 K HA 0.470 4.780 4.320 -0.016 0.000 0.255 81 K C -0.506 176.124 176.600 0.050 0.000 0.936 81 K CA -0.710 55.606 56.287 0.049 0.000 0.809 81 K CB 1.672 34.214 32.500 0.070 0.000 1.131 81 K HN 0.579 nan 8.250 nan 0.000 0.427 82 I N 1.527 122.132 120.570 0.057 0.000 2.404 82 I HA 0.289 4.449 4.170 -0.016 0.000 0.293 82 I C -0.124 176.015 176.117 0.036 0.000 0.992 82 I CA -0.565 60.759 61.300 0.040 0.000 1.149 82 I CB 1.857 39.878 38.000 0.035 0.000 1.315 82 I HN 0.325 nan 8.210 nan 0.000 0.446 83 S N 6.467 122.189 115.700 0.036 0.000 2.526 83 S HA 0.631 5.092 4.470 -0.016 0.000 0.293 83 S C -0.358 174.256 174.600 0.023 0.000 1.092 83 S CA -0.731 57.485 58.200 0.027 0.000 0.980 83 S CB 2.274 65.493 63.200 0.032 0.000 1.048 83 S HN 0.470 nan 8.310 nan 0.000 0.483 84 M N 2.398 122.003 119.600 0.007 0.000 2.359 84 M HA 0.484 4.954 4.480 -0.016 0.000 0.322 84 M C -0.907 175.383 176.300 -0.017 0.000 1.166 84 M CA -0.514 54.786 55.300 0.000 0.000 1.067 84 M CB 0.683 33.278 32.600 -0.007 0.000 1.523 84 M HN 0.386 nan 8.290 nan 0.000 0.467 85 L N 1.057 122.267 121.223 -0.022 0.000 2.307 85 L HA 0.290 4.620 4.340 -0.016 0.000 0.282 85 L C 0.920 177.751 176.870 -0.065 0.000 1.051 85 L CA -0.186 54.627 54.840 -0.044 0.000 0.804 85 L CB 1.135 43.173 42.059 -0.035 0.000 1.197 85 L HN 0.834 nan 8.230 nan 0.000 0.431 86 E N 2.013 122.156 120.200 -0.094 0.000 2.127 86 E HA 0.003 4.343 4.350 -0.016 0.000 0.191 86 E C -0.008 176.517 176.600 -0.125 0.000 0.964 86 E CA 0.613 56.953 56.400 -0.099 0.000 0.832 86 E CB 0.686 30.318 29.700 -0.113 0.000 0.790 86 E HN 0.478 nan 8.360 nan 0.000 0.465 87 K N -0.094 120.209 120.400 -0.163 0.000 2.572 87 K HA 0.388 4.698 4.320 -0.016 0.000 0.263 87 K C -1.919 174.500 176.600 -0.302 0.000 0.932 87 K CA -0.317 55.798 56.287 -0.286 0.000 0.838 87 K CB 1.328 33.583 32.500 -0.408 0.000 1.366 87 K HN 0.015 nan 8.250 nan 0.000 0.425 88 I N 3.960 124.306 120.570 -0.373 0.000 2.412 88 I HA 0.416 4.577 4.170 -0.016 0.000 0.296 88 I C -0.973 174.905 176.117 -0.399 0.000 0.987 88 I CA -0.841 60.334 61.300 -0.209 0.000 1.180 88 I CB 1.110 39.052 38.000 -0.096 0.000 1.340 88 I HN 0.534 nan 8.210 nan 0.000 0.455 89 Y N 6.226 126.615 120.300 0.149 0.000 2.327 89 Y HA 0.532 5.072 4.550 -0.017 0.000 0.325 89 Y C -0.242 175.881 175.900 0.372 0.000 0.999 89 Y CA -0.569 57.669 58.100 0.232 0.000 1.195 89 Y CB 1.305 39.909 38.460 0.241 0.000 1.132 89 Y HN 0.293 nan 8.280 nan 0.000 0.455 90 I N 3.237 124.044 120.570 0.395 0.000 2.392 90 I HA 0.189 4.349 4.170 -0.016 0.000 0.295 90 I C 0.368 176.584 176.117 0.164 0.000 0.985 90 I CA -0.960 60.483 61.300 0.238 0.000 1.221 90 I CB 0.930 39.021 38.000 0.152 0.000 1.366 90 I HN 0.616 nan 8.210 nan 0.000 0.467 91 H N 8.275 127.132 119.070 -0.355 0.000 3.140 91 H HA -0.005 4.541 4.556 -0.015 0.000 0.316 91 H C -1.627 173.606 175.328 -0.159 0.000 0.986 91 H CA -0.620 54.971 56.048 -0.763 0.000 1.397 91 H CB 1.286 30.540 29.762 -0.847 0.000 1.377 91 H HN 0.368 nan 8.280 nan 0.000 0.585 92 P HA -0.092 nan 4.420 nan 0.000 0.220 92 P C 0.385 177.788 177.300 0.172 0.000 1.148 92 P CA 1.295 64.434 63.100 0.066 0.000 0.803 92 P CB 0.262 31.978 31.700 0.027 0.000 0.782 93 R N -1.127 119.594 120.500 0.369 0.000 2.694 93 R HA 0.147 4.477 4.340 -0.016 0.000 0.334 93 R C 0.063 176.434 176.300 0.119 0.000 1.143 93 R CA -0.701 55.520 56.100 0.202 0.000 1.073 93 R CB -0.545 29.848 30.300 0.155 0.000 1.366 93 R HN 0.148 nan 8.270 nan 0.000 0.577 94 Y N 2.021 122.359 120.300 0.063 0.000 2.569 94 Y HA 0.027 4.563 4.550 -0.023 0.000 0.332 94 Y C -0.091 175.813 175.900 0.007 0.000 1.120 94 Y CA -0.873 57.233 58.100 0.009 0.000 1.416 94 Y CB 0.194 38.709 38.460 0.092 0.000 1.210 94 Y HN -0.056 nan 8.280 nan 0.000 0.528 95 N N 8.614 127.117 118.700 -0.329 0.000 2.767 95 N HA 0.042 4.772 4.740 -0.016 0.000 0.238 95 N C -0.452 174.677 175.510 -0.635 0.000 1.083 95 N CA -0.578 52.165 53.050 -0.511 0.000 0.964 95 N CB -0.134 38.173 38.487 -0.301 0.000 1.252 95 N HN 0.831 nan 8.380 nan 0.000 0.512 96 W N 3.714 124.511 121.300 -0.838 0.000 2.666 96 W HA 0.239 4.892 4.660 -0.012 0.000 0.445 96 W C 0.833 177.167 176.519 -0.308 0.000 0.693 96 W CA -0.684 56.299 57.345 -0.604 0.000 2.192 96 W CB -0.744 28.378 29.460 -0.564 0.000 1.086 96 W HN 0.512 nan 8.180 nan 0.000 0.747 97 E N 3.248 123.250 120.200 -0.330 0.000 2.360 97 E HA -0.367 3.973 4.350 -0.016 0.000 0.251 97 E C 1.041 177.468 176.600 -0.287 0.000 1.042 97 E CA 3.195 59.435 56.400 -0.266 0.000 1.063 97 E CB -0.289 29.261 29.700 -0.250 0.000 0.970 97 E HN 0.428 nan 8.360 nan 0.000 0.513 98 N N -0.588 117.931 118.700 -0.302 0.000 2.299 98 N HA 0.103 4.833 4.740 -0.016 0.000 0.246 98 N C 0.125 175.420 175.510 -0.358 0.000 1.254 98 N CA 0.134 52.940 53.050 -0.406 0.000 0.879 98 N CB 0.217 38.498 38.487 -0.343 0.000 1.214 98 N HN 0.425 nan 8.380 nan 0.000 0.510 99 L N -0.673 120.426 121.223 -0.207 0.000 4.040 99 L HA -0.230 4.100 4.340 -0.016 0.000 0.410 99 L C -0.561 176.381 176.870 0.121 0.000 1.187 99 L CA 0.595 55.453 54.840 0.029 0.000 0.956 99 L CB -1.607 40.470 42.059 0.029 0.000 2.022 99 L HN 0.256 nan 8.230 nan 0.000 0.897 100 D N 1.617 122.024 120.400 0.010 0.000 2.458 100 D HA 0.170 4.800 4.640 -0.016 0.000 0.243 100 D C 0.899 177.230 176.300 0.051 0.000 1.146 100 D CA 0.476 54.491 54.000 0.024 0.000 0.877 100 D CB 0.411 41.180 40.800 -0.051 0.000 1.176 100 D HN 0.207 nan 8.370 nan 0.000 0.461 101 R N 1.887 122.393 120.500 0.010 0.000 3.332 101 R HA -0.197 4.133 4.340 -0.016 0.000 0.263 101 R C -0.774 175.533 176.300 0.012 0.000 1.053 101 R CA 0.361 56.384 56.100 -0.127 0.000 0.705 101 R CB -1.698 28.331 30.300 -0.451 0.000 1.166 101 R HN 0.435 nan 8.270 nan 0.000 0.427 102 D N 1.442 121.912 120.400 0.117 0.000 2.498 102 D HA 0.351 4.981 4.640 -0.016 0.000 0.229 102 D C -0.148 176.149 176.300 -0.005 0.000 1.188 102 D CA 0.209 54.263 54.000 0.089 0.000 1.028 102 D CB 0.102 41.053 40.800 0.252 0.000 1.087 102 D HN 0.392 nan 8.370 nan 0.000 0.510 103 I N 0.935 121.440 120.570 -0.108 0.000 2.918 103 I HA 0.680 4.841 4.170 -0.016 0.000 0.301 103 I C -1.848 174.253 176.117 -0.027 0.000 1.312 103 I CA -0.584 60.710 61.300 -0.011 0.000 1.007 103 I CB 1.792 39.832 38.000 0.066 0.000 1.281 103 I HN 0.267 nan 8.210 nan 0.000 0.440 104 A N 6.546 129.471 122.820 0.175 0.000 2.605 104 A HA 0.767 5.078 4.320 -0.016 0.000 0.294 104 A C -2.225 175.617 177.584 0.429 0.000 1.062 104 A CA -0.490 51.746 52.037 0.331 0.000 0.682 104 A CB 1.521 20.605 19.000 0.139 0.000 1.278 104 A HN 0.603 nan 8.150 nan 0.000 0.410 105 L N 1.072 122.624 121.223 0.548 0.000 2.342 105 L HA 0.739 5.069 4.340 -0.016 0.000 0.271 105 L C -0.439 176.739 176.870 0.514 0.000 1.008 105 L CA -0.410 54.732 54.840 0.503 0.000 0.818 105 L CB 2.081 44.399 42.059 0.433 0.000 1.296 105 L HN 0.779 nan 8.230 nan 0.000 0.427 106 M N 3.098 122.960 119.600 0.437 0.000 2.151 106 M HA 0.354 4.824 4.480 -0.016 0.000 0.290 106 M C -0.812 175.524 176.300 0.059 0.000 0.965 106 M CA -0.445 54.996 55.300 0.234 0.000 0.930 106 M CB 2.220 34.904 32.600 0.140 0.000 1.560 106 M HN 0.340 nan 8.290 nan 0.000 0.438 107 K N 4.091 124.377 120.400 -0.190 0.000 2.258 107 K HA 0.537 4.847 4.320 -0.016 0.000 0.284 107 K C -1.050 175.343 176.600 -0.345 0.000 1.051 107 K CA -0.409 55.464 56.287 -0.691 0.000 0.923 107 K CB 0.845 32.858 32.500 -0.812 0.000 1.046 107 K HN 0.710 nan 8.250 nan 0.000 0.474 108 L N 4.740 125.766 121.223 -0.327 0.000 2.417 108 L HA 0.130 4.460 4.340 -0.016 0.000 0.268 108 L C 1.522 178.304 176.870 -0.147 0.000 1.158 108 L CA -0.208 54.535 54.840 -0.161 0.000 0.819 108 L CB 0.893 42.892 42.059 -0.100 0.000 1.112 108 L HN 0.799 nan 8.230 nan 0.000 0.458 109 K N 1.282 121.629 120.400 -0.088 0.000 2.063 109 K HA -0.098 4.212 4.320 -0.016 0.000 0.208 109 K C -0.121 176.444 176.600 -0.059 0.000 1.048 109 K CA 1.523 57.769 56.287 -0.067 0.000 0.928 109 K CB 0.216 32.691 32.500 -0.043 0.000 0.713 109 K HN 0.519 nan 8.250 nan 0.000 0.442 110 K N 0.258 120.628 120.400 -0.050 0.000 2.477 110 K HA 0.322 4.632 4.320 -0.016 0.000 0.255 110 K C -2.799 173.778 176.600 -0.039 0.000 0.952 110 K CA -2.222 54.041 56.287 -0.041 0.000 0.826 110 K CB 1.728 34.212 32.500 -0.026 0.000 1.331 110 K HN -0.180 nan 8.250 nan 0.000 0.437 111 P HA -0.063 nan 4.420 nan 0.000 0.266 111 P C -0.396 176.890 177.300 -0.023 0.000 1.195 111 P CA -0.295 62.782 63.100 -0.039 0.000 0.768 111 P CB 0.865 32.524 31.700 -0.069 0.000 0.838 112 V N 2.729 122.654 119.914 0.018 0.000 2.644 112 V HA 0.533 4.643 4.120 -0.016 0.000 0.295 112 V C 0.038 176.148 176.094 0.025 0.000 1.053 112 V CA -0.677 61.660 62.300 0.061 0.000 0.987 112 V CB 1.104 33.012 31.823 0.142 0.000 1.006 112 V HN 0.768 nan 8.190 nan 0.000 0.472 113 A N 6.395 129.239 122.820 0.041 0.000 2.366 113 A HA 0.636 4.946 4.320 -0.016 0.000 0.272 113 A C -0.399 177.310 177.584 0.208 0.000 1.135 113 A CA -0.372 51.669 52.037 0.007 0.000 0.804 113 A CB -0.062 18.951 19.000 0.022 0.000 1.064 113 A HN 0.666 nan 8.150 nan 0.000 0.499 114 F N 1.730 121.711 119.950 0.052 0.000 2.450 114 F HA 0.477 4.994 4.527 -0.017 0.000 0.339 114 F C 1.321 177.166 175.800 0.075 0.000 1.146 114 F CA -0.069 57.975 58.000 0.073 0.000 1.267 114 F CB 0.880 39.927 39.000 0.077 0.000 1.178 114 F HN 0.774 nan 8.300 nan 0.000 0.585 115 S N -0.059 115.807 115.700 0.277 0.000 2.843 115 S HA 0.347 4.807 4.470 -0.016 0.000 0.301 115 S C 0.130 174.711 174.600 -0.033 0.000 1.206 115 S CA -0.695 57.579 58.200 0.123 0.000 0.875 115 S CB 1.251 64.545 63.200 0.156 0.000 1.248 115 S HN 0.320 nan 8.310 nan 0.000 0.555 116 D N -0.103 120.132 120.400 -0.276 0.000 2.264 116 D HA 0.100 4.730 4.640 -0.016 0.000 0.208 116 D C 0.577 176.459 176.300 -0.697 0.000 0.966 116 D CA 1.365 55.008 54.000 -0.595 0.000 0.864 116 D CB -0.237 39.971 40.800 -0.987 0.000 0.933 116 D HN 0.594 nan 8.370 nan 0.000 0.499 117 Y N -0.909 119.364 120.300 -0.044 0.000 2.481 117 Y HA 0.394 4.934 4.550 -0.017 0.000 0.247 117 Y C 0.514 176.380 175.900 -0.057 0.000 1.151 117 Y CA -0.294 57.761 58.100 -0.074 0.000 1.238 117 Y CB 0.886 39.313 38.460 -0.055 0.000 1.179 117 Y HN -0.215 nan 8.280 nan 0.000 0.524 118 I N 0.337 120.964 120.570 0.096 0.000 2.478 118 I HA 0.397 4.557 4.170 -0.016 0.000 0.287 118 I C -1.282 174.848 176.117 0.020 0.000 1.042 118 I CA -0.553 60.802 61.300 0.091 0.000 1.067 118 I CB 1.856 39.967 38.000 0.185 0.000 1.233 118 I HN 0.062 nan 8.210 nan 0.000 0.431 119 H N 6.889 125.822 119.070 -0.229 0.000 3.121 119 H HA 0.381 4.927 4.556 -0.017 0.000 0.337 119 H C -2.988 172.240 175.328 -0.166 0.000 1.198 119 H CA -0.803 54.980 56.048 -0.443 0.000 1.274 119 H CB 2.972 32.595 29.762 -0.232 0.000 1.954 119 H HN 0.193 nan 8.280 nan 0.000 0.531 120 P HA 0.180 nan 4.420 nan 0.000 0.281 120 P C -0.746 176.606 177.300 0.087 0.000 1.249 120 P CA -0.462 62.566 63.100 -0.119 0.000 0.810 120 P CB 1.927 33.487 31.700 -0.234 0.000 1.008 121 V N 2.242 122.115 119.914 -0.067 0.000 2.863 121 V HA 0.274 4.384 4.120 -0.016 0.000 0.307 121 V C -0.115 175.791 176.094 -0.312 0.000 1.061 121 V CA -0.387 61.578 62.300 -0.558 0.000 1.024 121 V CB 1.207 32.366 31.823 -1.107 0.000 1.049 121 V HN 0.681 nan 8.190 nan 0.000 0.471 122 C N 5.012 124.076 119.300 -0.393 0.000 2.443 122 C HA 0.546 4.996 4.460 -0.016 0.000 0.369 122 C C 0.033 174.984 174.990 -0.065 0.000 1.241 122 C CA -0.840 58.010 59.018 -0.280 0.000 2.413 122 C CB 0.183 27.527 27.740 -0.661 0.000 2.451 122 C HN 0.714 nan 8.230 nan 0.000 0.595 123 L N 4.097 125.383 121.223 0.104 0.000 2.322 123 L HA 0.432 4.762 4.340 -0.016 0.000 0.281 123 L C -2.033 175.050 176.870 0.356 0.000 1.014 123 L CA -1.467 53.505 54.840 0.221 0.000 0.815 123 L CB 1.527 43.678 42.059 0.152 0.000 1.247 123 L HN 0.459 nan 8.230 nan 0.000 0.421 124 P HA 0.085 nan 4.420 nan 0.000 0.276 124 P C -1.295 176.116 177.300 0.187 0.000 1.230 124 P CA -0.387 62.803 63.100 0.150 0.000 0.776 124 P CB 0.984 32.706 31.700 0.036 0.000 0.888 125 D N 1.560 121.961 120.400 0.001 0.000 2.433 125 D HA 0.122 4.752 4.640 -0.016 0.000 0.255 125 D C 1.468 177.520 176.300 -0.413 0.000 1.226 125 D CA -0.675 53.332 54.000 0.012 0.000 1.015 125 D CB 0.666 41.461 40.800 -0.008 0.000 1.091 125 D HN 0.258 nan 8.370 nan 0.000 0.527 126 R N -0.607 119.621 120.500 -0.453 0.000 2.091 126 R HA -0.188 4.142 4.340 -0.016 0.000 0.238 126 R C 1.790 177.752 176.300 -0.564 0.000 1.136 126 R CA 1.265 56.829 56.100 -0.893 0.000 0.959 126 R CB -0.119 30.029 30.300 -0.253 0.000 0.856 126 R HN 0.565 nan 8.270 nan 0.000 0.437 127 E N 0.376 120.380 120.200 -0.326 0.000 2.047 127 E HA -0.077 4.263 4.350 -0.016 0.000 0.191 127 E C -0.056 176.373 176.600 -0.284 0.000 0.987 127 E CA 0.986 57.239 56.400 -0.245 0.000 0.799 127 E CB -0.231 29.371 29.700 -0.163 0.000 0.752 127 E HN 0.232 nan 8.360 nan 0.000 0.449 128 T N 2.200 116.549 114.554 -0.342 0.000 2.793 128 T HA 0.112 4.452 4.350 -0.016 0.000 0.289 128 T C 1.124 175.602 174.700 -0.371 0.000 0.956 128 T CA 0.501 62.358 62.100 -0.405 0.000 1.177 128 T CB 0.221 68.690 68.868 -0.665 0.000 0.897 128 T HN 0.275 nan 8.240 nan 0.000 0.533 129 L N 1.631 122.771 121.223 -0.139 0.000 2.208 129 L HA -0.149 4.182 4.340 -0.016 0.000 0.478 129 L C 0.686 177.450 176.870 -0.176 0.000 0.724 129 L CA 0.460 55.285 54.840 -0.025 0.000 2.975 129 L CB -0.963 41.077 42.059 -0.031 0.000 0.837 129 L HN 0.517 nan 8.230 nan 0.000 0.703 130 L N 2.781 123.831 121.223 -0.289 0.000 2.391 130 L HA 0.159 4.489 4.340 -0.016 0.000 0.249 130 L C 0.329 176.954 176.870 -0.408 0.000 1.308 130 L CA 0.601 55.207 54.840 -0.390 0.000 1.209 130 L CB -0.037 41.768 42.059 -0.424 0.000 1.401 130 L HN 0.214 nan 8.230 nan 0.000 0.416 131 Q N 1.220 120.707 119.800 -0.522 0.000 2.375 131 Q HA 0.567 4.898 4.340 -0.016 0.000 0.271 131 Q C -0.241 175.529 176.000 -0.384 0.000 1.074 131 Q CA -0.893 54.572 55.803 -0.562 0.000 0.808 131 Q CB 2.687 30.830 28.738 -0.991 0.000 1.327 131 Q HN 0.481 nan 8.270 nan 0.000 0.441 132 A N 0.901 123.574 122.820 -0.245 0.000 2.566 132 A HA 0.394 4.704 4.320 -0.016 0.000 0.245 132 A C 1.188 178.748 177.584 -0.041 0.000 1.056 132 A CA 1.305 53.263 52.037 -0.132 0.000 0.757 132 A CB -0.687 18.248 19.000 -0.107 0.000 0.979 132 A HN 1.054 nan 8.150 nan 0.000 0.508 133 G N 1.221 110.037 108.800 0.027 0.000 2.349 133 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.213 133 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.213 133 G C 0.123 175.146 174.900 0.206 0.000 1.044 133 G CA 0.109 45.278 45.100 0.115 0.000 0.633 133 G HN 0.771 nan 8.290 nan 0.000 0.506 134 Y N 2.578 122.843 120.300 -0.059 0.000 2.620 134 Y HA 0.490 5.033 4.550 -0.013 0.000 0.330 134 Y C 1.223 177.101 175.900 -0.036 0.000 1.186 134 Y CA -0.104 57.962 58.100 -0.056 0.000 1.467 134 Y CB 0.503 38.916 38.460 -0.079 0.000 1.262 134 Y HN 0.181 nan 8.280 nan 0.000 0.550 135 K N 1.873 122.311 120.400 0.063 0.000 2.130 135 K HA 0.649 4.959 4.320 -0.016 0.000 0.268 135 K C 0.359 176.941 176.600 -0.030 0.000 0.983 135 K CA -0.551 55.747 56.287 0.018 0.000 0.893 135 K CB 1.450 33.938 32.500 -0.021 0.000 1.066 135 K HN 0.850 nan 8.250 nan 0.000 0.450 136 G N 0.988 109.692 108.800 -0.159 0.000 2.735 136 G HA2 0.554 4.504 3.960 -0.016 0.000 0.301 136 G HA3 0.554 4.504 3.960 -0.016 0.000 0.301 136 G C -1.353 173.162 174.900 -0.642 0.000 1.279 136 G CA -0.614 44.070 45.100 -0.693 0.000 1.019 136 G HN 0.516 nan 8.290 nan 0.000 0.497 137 R N -0.532 119.553 120.500 -0.691 0.000 2.532 137 R HA 0.586 4.916 4.340 -0.016 0.000 0.297 137 R C -1.690 174.432 176.300 -0.297 0.000 0.984 137 R CA -0.425 55.486 56.100 -0.315 0.000 0.884 137 R CB 2.114 32.375 30.300 -0.065 0.000 1.182 137 R HN 0.344 nan 8.270 nan 0.000 0.442 138 V N 3.212 123.047 119.914 -0.131 0.000 2.555 138 V HA 0.555 4.665 4.120 -0.016 0.000 0.302 138 V C -0.192 175.904 176.094 0.003 0.000 1.038 138 V CA -0.627 61.688 62.300 0.026 0.000 0.887 138 V CB 1.867 33.803 31.823 0.188 0.000 0.991 138 V HN 0.981 nan 8.190 nan 0.000 0.434 139 T N 0.535 115.086 114.554 -0.005 0.000 2.900 139 T HA 0.954 5.294 4.350 -0.016 0.000 0.295 139 T C -0.198 174.418 174.700 -0.140 0.000 1.044 139 T CA -0.350 61.683 62.100 -0.112 0.000 0.995 139 T CB 2.130 70.893 68.868 -0.174 0.000 1.072 139 T HN 1.401 nan 8.240 nan 0.000 0.473 140 G N -0.144 108.491 108.800 -0.276 0.000 2.356 140 G HA2 0.419 4.370 3.960 -0.016 0.000 0.294 140 G HA3 0.419 4.370 3.960 -0.016 0.000 0.294 140 G C -1.244 173.468 174.900 -0.313 0.000 1.423 140 G CA -0.843 44.104 45.100 -0.255 0.000 0.806 140 G HN 0.662 nan 8.290 nan 0.000 0.527 141 W N 1.089 122.413 121.300 0.039 0.000 3.102 141 W HA 0.366 5.016 4.660 -0.017 0.000 0.401 141 W C 1.136 177.677 176.519 0.037 0.000 1.070 141 W CA -0.165 57.194 57.345 0.023 0.000 1.921 141 W CB 0.800 30.273 29.460 0.022 0.000 1.118 141 W HN 0.821 nan 8.180 nan 0.000 0.647 142 G N 1.525 110.446 108.800 0.202 0.000 2.683 142 G HA2 -0.036 3.914 3.960 -0.016 0.000 0.260 142 G HA3 -0.036 3.914 3.960 -0.016 0.000 0.260 142 G C 0.334 175.303 174.900 0.115 0.000 1.238 142 G CA -0.392 44.799 45.100 0.152 0.000 0.934 142 G HN -0.085 nan 8.290 nan 0.000 0.534 143 N N -0.872 117.886 118.700 0.095 0.000 2.395 143 N HA -0.002 4.728 4.740 -0.016 0.000 0.246 143 N C 1.333 176.881 175.510 0.064 0.000 1.246 143 N CA -0.105 52.990 53.050 0.075 0.000 0.879 143 N CB 0.990 39.516 38.487 0.065 0.000 1.098 143 N HN 0.330 nan 8.380 nan 0.000 0.444 144 L N 0.195 121.451 121.223 0.054 0.000 2.509 144 L HA 0.100 4.430 4.340 -0.016 0.000 0.222 144 L C 0.636 177.531 176.870 0.041 0.000 1.123 144 L CA 0.760 55.627 54.840 0.045 0.000 0.856 144 L CB -0.124 41.958 42.059 0.039 0.000 0.985 144 L HN 0.565 nan 8.230 nan 0.000 0.456 145 K N -1.977 118.448 120.400 0.041 0.000 2.395 145 K HA 0.298 4.609 4.320 -0.016 0.000 0.272 145 K C 0.012 176.635 176.600 0.038 0.000 0.984 145 K CA -0.823 55.486 56.287 0.037 0.000 0.816 145 K CB 1.406 33.925 32.500 0.030 0.000 1.504 145 K HN -0.326 nan 8.250 nan 0.000 0.375 146 E N 0.616 120.836 120.200 0.033 0.000 2.065 146 E HA 0.034 4.374 4.350 -0.016 0.000 0.191 146 E C 0.817 177.435 176.600 0.029 0.000 0.960 146 E CA 1.141 57.560 56.400 0.033 0.000 0.824 146 E CB 0.208 29.926 29.700 0.030 0.000 0.793 146 E HN 0.700 nan 8.360 nan 0.000 0.459 150 G N -0.608 108.210 108.800 0.031 0.000 2.655 150 G HA2 0.427 4.377 3.960 -0.016 0.000 0.217 150 G HA3 0.427 4.377 3.960 -0.016 0.000 0.217 150 G C 0.906 175.834 174.900 0.046 0.000 1.279 150 G CA 2.044 47.166 45.100 0.036 0.000 0.870 150 G HN 1.630 nan 8.290 nan 0.000 0.560 151 Q N 0.820 120.650 119.800 0.050 0.000 2.377 151 Q HA 0.725 5.055 4.340 -0.016 0.000 0.271 151 Q C -2.755 173.285 176.000 0.066 0.000 1.077 151 Q CA -1.991 53.852 55.803 0.067 0.000 0.820 151 Q CB 1.498 30.279 28.738 0.072 0.000 1.347 151 Q HN 0.429 nan 8.270 nan 0.000 0.444 152 P HA 0.162 nan 4.420 nan 0.000 0.274 152 P C 0.427 177.773 177.300 0.076 0.000 1.246 152 P CA 0.151 63.295 63.100 0.073 0.000 0.795 152 P CB 1.605 33.350 31.700 0.075 0.000 1.006 153 S N 0.574 116.299 115.700 0.041 0.000 2.414 153 S HA 0.049 4.509 4.470 -0.016 0.000 0.227 153 S C 0.858 175.467 174.600 0.016 0.000 1.022 153 S CA 0.801 59.017 58.200 0.026 0.000 0.958 153 S CB -0.500 62.707 63.200 0.011 0.000 0.797 153 S HN 0.466 nan 8.310 nan 0.000 0.493 154 V N -0.927 118.977 119.914 -0.017 0.000 3.130 154 V HA 0.670 4.780 4.120 -0.016 0.000 0.310 154 V C -0.376 175.650 176.094 -0.113 0.000 1.158 154 V CA -1.525 60.685 62.300 -0.150 0.000 1.029 154 V CB 1.106 32.604 31.823 -0.541 0.000 1.057 154 V HN 0.202 nan 8.190 nan 0.000 0.436 155 L N 2.750 123.831 121.223 -0.236 0.000 2.615 155 L HA 0.200 4.530 4.340 -0.016 0.000 0.284 155 L C 0.237 176.913 176.870 -0.323 0.000 1.237 155 L CA 1.341 55.842 54.840 -0.564 0.000 0.905 155 L CB -0.220 41.528 42.059 -0.519 0.000 1.149 155 L HN 0.850 nan 8.230 nan 0.000 0.499 156 Q N 3.835 123.446 119.800 -0.315 0.000 2.257 156 Q HA 0.706 5.036 4.340 -0.016 0.000 0.262 156 Q C -1.073 174.835 176.000 -0.152 0.000 0.997 156 Q CA -0.669 55.039 55.803 -0.159 0.000 0.873 156 Q CB 2.281 30.965 28.738 -0.090 0.000 1.312 156 Q HN 0.529 nan 8.270 nan 0.000 0.450 157 V N 0.479 120.341 119.914 -0.085 0.000 2.971 157 V HA 0.714 4.824 4.120 -0.016 0.000 0.309 157 V C -0.949 175.134 176.094 -0.017 0.000 1.130 157 V CA -0.824 61.437 62.300 -0.066 0.000 0.964 157 V CB 2.516 34.293 31.823 -0.076 0.000 1.029 157 V HN 0.505 nan 8.190 nan 0.000 0.427 158 V N 2.953 122.866 119.914 -0.002 0.000 2.924 158 V HA 0.554 4.664 4.120 -0.016 0.000 0.300 158 V C -1.580 174.528 176.094 0.024 0.000 1.227 158 V CA -0.526 61.796 62.300 0.037 0.000 0.954 158 V CB 2.602 34.466 31.823 0.070 0.000 1.055 158 V HN 0.954 nan 8.190 nan 0.000 0.429 159 N N 6.124 124.853 118.700 0.048 0.000 2.438 159 N HA 0.730 5.460 4.740 -0.016 0.000 0.282 159 N C -1.131 174.400 175.510 0.035 0.000 1.037 159 N CA -0.135 52.925 53.050 0.018 0.000 0.942 159 N CB 1.791 40.306 38.487 0.047 0.000 1.136 159 N HN 0.611 nan 8.380 nan 0.000 0.481 160 L N 2.744 123.937 121.223 -0.050 0.000 2.431 160 L HA 0.515 4.845 4.340 -0.016 0.000 0.266 160 L C -2.426 174.376 176.870 -0.114 0.000 0.978 160 L CA -1.907 52.848 54.840 -0.143 0.000 0.822 160 L CB 3.096 45.164 42.059 0.015 0.000 1.310 160 L HN 0.262 nan 8.230 nan 0.000 0.409 161 P HA 0.230 nan 4.420 nan 0.000 0.279 161 P C -0.355 176.928 177.300 -0.029 0.000 1.239 161 P CA -0.213 62.818 63.100 -0.114 0.000 0.789 161 P CB 1.160 32.751 31.700 -0.182 0.000 0.933 162 I N 2.065 122.649 120.570 0.023 0.000 2.692 162 I HA 0.038 4.198 4.170 -0.016 0.000 0.284 162 I C 0.648 176.704 176.117 -0.101 0.000 1.159 162 I CA 0.048 61.317 61.300 -0.051 0.000 1.423 162 I CB 0.539 38.457 38.000 -0.137 0.000 1.380 162 I HN 0.066 nan 8.210 nan 0.000 0.580 163 V N 5.606 125.424 119.914 -0.159 0.000 2.630 163 V HA 0.191 4.301 4.120 -0.016 0.000 0.305 163 V C -0.096 175.875 176.094 -0.206 0.000 1.046 163 V CA -0.873 61.283 62.300 -0.240 0.000 0.934 163 V CB 1.789 33.310 31.823 -0.503 0.000 1.003 163 V HN 0.644 nan 8.190 nan 0.000 0.451 164 E N 1.763 121.860 120.200 -0.172 0.000 2.502 164 E HA 0.015 4.356 4.350 -0.016 0.000 0.261 164 E C 1.089 177.622 176.600 -0.112 0.000 0.974 164 E CA 0.255 56.584 56.400 -0.119 0.000 0.936 164 E CB 0.285 29.933 29.700 -0.087 0.000 0.926 164 E HN 0.512 nan 8.360 nan 0.000 0.459 165 R N 4.143 124.607 120.500 -0.060 0.000 2.105 165 R HA -0.115 4.215 4.340 -0.016 0.000 0.239 165 R C -0.913 175.389 176.300 0.004 0.000 1.135 165 R CA 1.400 57.492 56.100 -0.012 0.000 0.967 165 R CB -0.681 29.630 30.300 0.018 0.000 0.861 165 R HN 0.452 nan 8.270 nan 0.000 0.442 166 P HA -0.076 nan 4.420 nan 0.000 0.219 166 P C 1.091 178.395 177.300 0.007 0.000 1.150 166 P CA 0.867 63.973 63.100 0.010 0.000 0.814 166 P CB 0.129 31.832 31.700 0.005 0.000 0.787 167 V N -0.846 119.043 119.914 -0.043 0.000 2.453 167 V HA -0.228 3.882 4.120 -0.016 0.000 0.247 167 V C 2.479 178.521 176.094 -0.087 0.000 1.048 167 V CA 1.710 63.967 62.300 -0.071 0.000 1.049 167 V CB -1.391 30.340 31.823 -0.153 0.000 0.672 167 V HN 0.197 nan 8.190 nan 0.000 0.457 168 c N 0.021 118.545 118.600 -0.126 0.000 2.432 168 c HA -0.151 4.409 4.570 -0.016 0.000 0.277 168 c C 2.763 177.007 174.090 0.257 0.000 1.249 168 c CA 0.997 57.309 56.329 -0.029 0.000 1.725 168 c CB -0.928 41.550 42.510 -0.054 0.000 2.028 168 c HN 0.529 nan 8.230 nan 0.000 0.477 169 K N 0.464 120.974 120.400 0.183 0.000 2.097 169 K HA -0.127 4.184 4.320 -0.016 0.000 0.206 169 K C 1.176 177.871 176.600 0.157 0.000 1.049 169 K CA 1.363 57.759 56.287 0.182 0.000 0.933 169 K CB -0.258 32.312 32.500 0.116 0.000 0.717 169 K HN 0.440 nan 8.250 nan 0.000 0.442 170 D N -0.061 120.417 120.400 0.131 0.000 2.349 170 D HA -0.043 4.587 4.640 -0.016 0.000 0.224 170 D C 1.431 177.825 176.300 0.157 0.000 1.029 170 D CA 0.616 54.687 54.000 0.118 0.000 0.879 170 D CB 0.261 41.115 40.800 0.090 0.000 0.906 170 D HN 0.157 nan 8.370 nan 0.000 0.528 171 S N -1.791 114.044 115.700 0.226 0.000 2.556 171 S HA 0.116 4.576 4.470 -0.016 0.000 0.216 171 S C 0.839 175.592 174.600 0.256 0.000 0.970 171 S CA -0.245 58.122 58.200 0.279 0.000 0.912 171 S CB 0.677 64.154 63.200 0.463 0.000 0.790 171 S HN 0.047 nan 8.310 nan 0.000 0.504 172 T N 0.135 114.825 114.554 0.228 0.000 2.843 172 T HA 0.488 4.828 4.350 -0.016 0.000 0.302 172 T C -0.225 174.539 174.700 0.106 0.000 1.232 172 T CA -0.790 61.422 62.100 0.185 0.000 1.009 172 T CB 1.608 70.628 68.868 0.253 0.000 1.254 172 T HN 0.129 nan 8.240 nan 0.000 0.504 173 R N 1.109 121.642 120.500 0.054 0.000 2.290 173 R HA 0.360 4.690 4.340 -0.016 0.000 0.197 173 R C 0.641 176.919 176.300 -0.038 0.000 0.913 173 R CA -0.005 56.101 56.100 0.010 0.000 1.040 173 R CB 0.184 30.481 30.300 -0.005 0.000 0.992 173 R HN 0.507 nan 8.270 nan 0.000 0.500 174 I N 2.309 122.835 120.570 -0.073 0.000 2.588 174 I HA 0.022 4.182 4.170 -0.016 0.000 0.283 174 I C 0.727 176.777 176.117 -0.112 0.000 1.119 174 I CA -0.131 61.054 61.300 -0.192 0.000 1.419 174 I CB 0.534 38.258 38.000 -0.460 0.000 1.394 174 I HN 0.020 nan 8.210 nan 0.000 0.562 175 R N 6.109 126.534 120.500 -0.126 0.000 2.351 175 R HA 0.214 4.544 4.340 -0.016 0.000 0.318 175 R C -0.583 175.700 176.300 -0.029 0.000 1.055 175 R CA -0.531 55.532 56.100 -0.061 0.000 0.968 175 R CB 0.307 30.563 30.300 -0.074 0.000 0.974 175 R HN 0.385 nan 8.270 nan 0.000 0.439 176 I N 3.814 124.415 120.570 0.051 0.000 2.532 176 I HA 0.175 4.336 4.170 -0.016 0.000 0.292 176 I C 1.045 177.226 176.117 0.108 0.000 1.014 176 I CA -0.087 61.295 61.300 0.136 0.000 1.340 176 I CB 1.214 39.351 38.000 0.229 0.000 1.422 176 I HN 0.729 nan 8.210 nan 0.000 0.528 177 T N -0.228 114.405 114.554 0.132 0.000 2.888 177 T HA 0.384 4.724 4.350 -0.016 0.000 0.288 177 T C 0.441 175.214 174.700 0.121 0.000 1.063 177 T CA -0.623 61.532 62.100 0.091 0.000 1.010 177 T CB 1.713 70.613 68.868 0.052 0.000 1.214 177 T HN 0.401 nan 8.240 nan 0.000 0.533 178 D N 0.405 120.850 120.400 0.076 0.000 2.350 178 D HA 0.013 4.643 4.640 -0.016 0.000 0.216 178 D C 1.029 177.371 176.300 0.069 0.000 0.968 178 D CA 0.565 54.605 54.000 0.068 0.000 0.894 178 D CB -0.094 40.710 40.800 0.007 0.000 0.909 178 D HN 0.447 nan 8.370 nan 0.000 0.520 179 N N -0.143 118.610 118.700 0.088 0.000 2.314 179 N HA 0.089 4.820 4.740 -0.016 0.000 0.200 179 N C 0.158 175.814 175.510 0.243 0.000 1.135 179 N CA 0.238 53.356 53.050 0.113 0.000 0.835 179 N CB 0.524 39.032 38.487 0.035 0.000 0.989 179 N HN 0.292 nan 8.380 nan 0.000 0.478 180 M N 0.029 119.800 119.600 0.285 0.000 2.593 180 M HA 0.506 4.976 4.480 -0.016 0.000 0.290 180 M C -1.282 175.228 176.300 0.350 0.000 1.244 180 M CA -1.106 54.365 55.300 0.284 0.000 0.857 180 M CB 2.679 35.477 32.600 0.330 0.000 1.738 180 M HN -0.066 nan 8.290 nan 0.000 0.461 181 F N 0.072 120.094 119.950 0.119 0.000 2.641 181 F HA 0.813 5.324 4.527 -0.027 0.000 0.308 181 F C -1.222 174.448 175.800 -0.217 0.000 1.105 181 F CA -1.513 56.451 58.000 -0.061 0.000 0.964 181 F CB 0.693 39.589 39.000 -0.174 0.000 1.294 181 F HN 0.898 nan 8.300 nan 0.000 0.442 182 c N 2.450 120.896 118.600 -0.255 0.000 2.529 182 c HA 1.035 5.595 4.570 -0.016 0.000 0.329 182 c C -0.407 173.558 174.090 -0.208 0.000 1.194 182 c CA 0.124 56.082 56.329 -0.619 0.000 1.779 182 c CB 0.639 42.345 42.510 -1.341 0.000 2.322 182 c HN 1.640 nan 8.230 nan 0.000 0.500 183 A N 1.809 124.578 122.820 -0.084 0.000 2.486 183 A HA 0.731 5.041 4.320 -0.016 0.000 0.300 183 A C -1.488 176.201 177.584 0.174 0.000 1.048 183 A CA -0.465 51.600 52.037 0.046 0.000 0.696 183 A CB 0.642 19.700 19.000 0.096 0.000 1.278 183 A HN 0.895 nan 8.150 nan 0.000 0.405 184 Y N 1.314 121.733 120.300 0.198 0.000 2.336 184 Y HA 0.242 4.783 4.550 -0.014 0.000 0.331 184 Y C 1.586 177.595 175.900 0.183 0.000 1.211 184 Y CA 0.138 58.339 58.100 0.168 0.000 1.346 184 Y CB 1.071 39.584 38.460 0.089 0.000 1.271 184 Y HN 0.709 nan 8.280 nan 0.000 0.538 185 K N 1.476 122.103 120.400 0.379 0.000 2.459 185 K HA 0.018 4.329 4.320 -0.016 0.000 0.193 185 K C -0.056 176.637 176.600 0.154 0.000 1.030 185 K CA 0.138 56.592 56.287 0.278 0.000 1.026 185 K CB -0.030 32.624 32.500 0.258 0.000 0.809 185 K HN 0.622 nan 8.250 nan 0.000 0.504 186 K N 1.442 121.630 120.400 -0.352 0.000 4.127 186 K HA -0.247 4.063 4.320 -0.016 0.000 0.554 186 K C -0.115 176.252 176.600 -0.388 0.000 2.533 186 K CA 1.154 57.112 56.287 -0.548 0.000 1.971 186 K CB -0.127 31.655 32.500 -1.196 0.000 1.601 186 K HN 0.265 nan 8.250 nan 0.000 0.443 187 R N -0.289 120.120 120.500 -0.152 0.000 3.018 187 R HA 0.783 5.113 4.340 -0.016 0.000 0.243 187 R C -0.102 176.323 176.300 0.208 0.000 1.315 187 R CA -0.658 55.486 56.100 0.074 0.000 1.039 187 R CB 2.002 32.321 30.300 0.032 0.000 1.315 187 R HN 0.876 nan 8.270 nan 0.000 0.492 188 G N 0.654 109.562 108.800 0.180 0.000 2.379 188 G HA2 0.259 4.210 3.960 -0.016 0.000 0.609 188 G HA3 0.259 4.210 3.960 -0.016 0.000 0.609 188 G C -2.004 172.988 174.900 0.153 0.000 1.484 188 G CA -0.608 44.594 45.100 0.169 0.000 0.921 188 G HN 0.598 nan 8.290 nan 0.000 0.658 189 D N -0.824 119.651 120.400 0.126 0.000 2.798 189 D HA 0.694 5.325 4.640 -0.016 0.000 0.265 189 D C 0.247 176.616 176.300 0.115 0.000 1.223 189 D CA 0.694 54.769 54.000 0.125 0.000 0.743 189 D CB 1.330 42.179 40.800 0.082 0.000 1.276 189 D HN 1.320 nan 8.370 nan 0.000 0.421 190 A N 0.299 123.195 122.820 0.126 0.000 2.272 190 A HA 0.715 5.026 4.320 -0.016 0.000 0.275 190 A C 0.064 177.691 177.584 0.072 0.000 1.096 190 A CA -0.127 51.973 52.037 0.105 0.000 0.822 190 A CB 0.708 19.774 19.000 0.110 0.000 1.088 190 A HN 0.679 nan 8.150 nan 0.000 0.495 191 c N -0.915 117.731 118.600 0.076 0.000 3.335 191 c HA 0.611 5.171 4.570 -0.016 0.000 0.356 191 c C -0.309 173.834 174.090 0.089 0.000 1.570 191 c CA -0.394 55.979 56.329 0.073 0.000 1.271 191 c CB 1.270 43.822 42.510 0.069 0.000 1.873 191 c HN 1.100 nan 8.230 nan 0.000 0.439 192 E N 0.503 120.755 120.200 0.087 0.000 2.585 192 E HA 0.385 4.725 4.350 -0.016 0.000 0.252 192 E C 0.868 177.534 176.600 0.110 0.000 0.981 192 E CA 1.859 58.318 56.400 0.098 0.000 0.943 192 E CB -0.295 29.454 29.700 0.081 0.000 0.923 192 E HN 1.529 nan 8.360 nan 0.000 0.486 193 G N 4.494 113.373 108.800 0.130 0.000 2.218 193 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.216 193 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.216 193 G C 0.714 175.715 174.900 0.168 0.000 0.994 193 G CA 0.188 45.375 45.100 0.145 0.000 0.637 193 G HN 0.587 nan 8.290 nan 0.000 0.505 194 D N 1.011 121.501 120.400 0.149 0.000 2.346 194 D HA 0.198 4.828 4.640 -0.016 0.000 0.206 194 D C 1.366 177.755 176.300 0.149 0.000 1.001 194 D CA 0.667 54.753 54.000 0.143 0.000 0.871 194 D CB 0.141 41.012 40.800 0.117 0.000 0.943 194 D HN 0.342 nan 8.370 nan 0.000 0.518 195 S N -0.481 115.313 115.700 0.157 0.000 2.558 195 S HA 0.285 4.745 4.470 -0.016 0.000 0.293 195 S C 1.557 176.214 174.600 0.095 0.000 1.292 195 S CA 0.870 59.167 58.200 0.161 0.000 1.063 195 S CB 0.934 64.288 63.200 0.256 0.000 0.831 195 S HN 0.480 nan 8.310 nan 0.000 0.499 196 G N 2.161 111.013 108.800 0.086 0.000 2.258 196 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.233 196 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.233 196 G C 0.431 175.420 174.900 0.149 0.000 1.006 196 G CA -0.053 45.094 45.100 0.079 0.000 0.620 196 G HN 1.130 nan 8.290 nan 0.000 0.511 197 G N 1.006 109.908 108.800 0.169 0.000 2.599 197 G HA2 0.613 4.563 3.960 -0.016 0.000 0.264 197 G HA3 0.613 4.563 3.960 -0.016 0.000 0.264 197 G C -2.216 172.820 174.900 0.228 0.000 1.200 197 G CA -0.243 44.969 45.100 0.186 0.000 0.896 197 G HN 0.397 nan 8.290 nan 0.000 0.536 198 P HA 0.335 nan 4.420 nan 0.000 0.293 198 P C -1.502 175.965 177.300 0.278 0.000 1.291 198 P CA -0.670 62.583 63.100 0.254 0.000 0.867 198 P CB 1.742 33.571 31.700 0.216 0.000 1.074 199 F N 4.666 124.703 119.950 0.144 0.000 2.325 199 F HA 0.384 4.905 4.527 -0.010 0.000 0.369 199 F C -0.578 175.281 175.800 0.099 0.000 1.095 199 F CA -0.794 57.242 58.000 0.061 0.000 1.082 199 F CB 0.493 39.410 39.000 -0.138 0.000 1.289 199 F HN 0.147 nan 8.300 nan 0.000 0.462 200 V N 4.193 124.068 119.914 -0.066 0.000 2.975 200 V HA 0.707 4.817 4.120 -0.016 0.000 0.318 200 V C -0.529 175.610 176.094 0.075 0.000 1.077 200 V CA -0.942 61.419 62.300 0.102 0.000 1.000 200 V CB 2.019 33.958 31.823 0.193 0.000 1.066 200 V HN 0.781 nan 8.190 nan 0.000 0.452 201 M N 2.170 121.900 119.600 0.217 0.000 2.378 201 M HA 0.496 4.966 4.480 -0.016 0.000 0.289 201 M C -0.934 175.336 176.300 -0.049 0.000 1.136 201 M CA -0.514 54.837 55.300 0.085 0.000 0.917 201 M CB 2.673 35.302 32.600 0.048 0.000 1.669 201 M HN 0.768 nan 8.290 nan 0.000 0.461 202 K N 1.634 121.736 120.400 -0.497 0.000 2.268 202 K HA 0.329 4.639 4.320 -0.016 0.000 0.276 202 K C 0.424 176.795 176.600 -0.382 0.000 1.080 202 K CA -0.105 55.668 56.287 -0.857 0.000 0.910 202 K CB 1.273 32.839 32.500 -1.557 0.000 1.163 202 K HN 0.773 nan 8.250 nan 0.000 0.465 203 S N 4.097 119.701 115.700 -0.160 0.000 2.172 203 S HA -0.215 4.246 4.470 -0.016 0.000 0.183 203 S C 0.942 175.462 174.600 -0.134 0.000 1.393 203 S CA 1.524 59.674 58.200 -0.083 0.000 2.441 203 S CB -0.424 62.812 63.200 0.060 0.000 0.372 203 S HN 1.034 nan 8.310 nan 0.000 0.349 204 N N 0.908 119.605 118.700 -0.006 0.000 2.231 204 N HA -0.363 4.367 4.740 -0.016 0.000 0.232 204 N C -0.369 175.135 175.510 -0.011 0.000 1.357 204 N CA 1.063 54.120 53.050 0.010 0.000 0.795 204 N CB -1.654 36.865 38.487 0.054 0.000 1.266 204 N HN 0.660 nan 8.380 nan 0.000 0.616 205 N N -0.763 117.906 118.700 -0.053 0.000 2.727 205 N HA -0.179 4.552 4.740 -0.016 0.000 0.249 205 N C -0.828 174.603 175.510 -0.132 0.000 1.048 205 N CA 1.181 54.161 53.050 -0.117 0.000 0.714 205 N CB -0.733 37.707 38.487 -0.078 0.000 0.959 205 N HN 0.633 nan 8.380 nan 0.000 0.544 206 R N -0.883 119.545 120.500 -0.119 0.000 2.732 206 R HA 0.403 4.733 4.340 -0.016 0.000 0.278 206 R C -0.475 175.665 176.300 -0.267 0.000 0.976 206 R CA -0.542 55.466 56.100 -0.153 0.000 0.963 206 R CB 0.934 31.114 30.300 -0.199 0.000 1.150 206 R HN 0.053 nan 8.270 nan 0.000 0.478 207 W N 1.908 123.062 121.300 -0.244 0.000 2.351 207 W HA 0.306 4.955 4.660 -0.019 0.000 0.311 207 W C -0.578 175.606 176.519 -0.559 0.000 1.168 207 W CA -0.006 57.172 57.345 -0.278 0.000 1.200 207 W CB 0.635 29.919 29.460 -0.294 0.000 1.221 207 W HN 0.391 nan 8.180 nan 0.000 0.519 208 Y N 1.307 121.606 120.300 -0.002 0.000 2.409 208 Y HA 0.219 4.760 4.550 -0.016 0.000 0.343 208 Y C 0.101 175.990 175.900 -0.018 0.000 0.973 208 Y CA -1.337 56.735 58.100 -0.047 0.000 1.064 208 Y CB 1.903 40.348 38.460 -0.025 0.000 1.207 208 Y HN 0.306 nan 8.280 nan 0.000 0.452 209 Q N 3.553 123.416 119.800 0.105 0.000 2.377 209 Q HA 0.211 4.541 4.340 -0.016 0.000 0.249 209 Q C 0.007 176.147 176.000 0.233 0.000 1.005 209 Q CA -0.389 55.492 55.803 0.131 0.000 0.912 209 Q CB 0.613 29.389 28.738 0.062 0.000 1.223 209 Q HN 0.761 nan 8.270 nan 0.000 0.459 210 M N 1.883 121.661 119.600 0.296 0.000 2.466 210 M HA 0.276 4.746 4.480 -0.016 0.000 0.265 210 M C 0.777 177.293 176.300 0.360 0.000 1.122 210 M CA 0.595 56.051 55.300 0.260 0.000 1.157 210 M CB -0.048 32.656 32.600 0.174 0.000 1.352 210 M HN 0.565 nan 8.290 nan 0.000 0.464 211 G N 0.203 109.283 108.800 0.468 0.000 2.694 211 G HA2 0.738 4.688 3.960 -0.016 0.000 0.290 211 G HA3 0.738 4.688 3.960 -0.016 0.000 0.290 211 G C -1.484 173.630 174.900 0.356 0.000 1.386 211 G CA -0.589 44.747 45.100 0.394 0.000 0.872 211 G HN 0.136 nan 8.290 nan 0.000 0.475 212 I N 0.724 121.474 120.570 0.300 0.000 2.478 212 I HA 0.232 4.392 4.170 -0.016 0.000 0.287 212 I C -0.010 176.268 176.117 0.269 0.000 1.042 212 I CA -1.000 60.471 61.300 0.285 0.000 1.067 212 I CB 2.315 40.439 38.000 0.207 0.000 1.233 212 I HN 0.152 nan 8.210 nan 0.000 0.431 213 V N 5.179 125.266 119.914 0.289 0.000 2.506 213 V HA -0.082 4.029 4.120 -0.016 0.000 0.296 213 V C 0.918 177.041 176.094 0.047 0.000 1.004 213 V CA 0.877 63.204 62.300 0.044 0.000 1.150 213 V CB 0.631 32.527 31.823 0.122 0.000 0.911 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.138 120.790 115.700 -0.080 0.000 3.142 214 S HA 0.352 4.812 4.470 -0.016 0.000 0.223 214 S C -0.014 174.732 174.600 0.243 0.000 0.939 214 S CA 0.029 58.340 58.200 0.185 0.000 0.826 214 S CB 0.518 63.842 63.200 0.206 0.000 0.823 214 S HN 0.878 nan 8.310 nan 0.000 0.612 215 W N -0.126 121.129 121.300 -0.075 0.000 2.988 215 W HA 0.666 5.309 4.660 -0.027 0.000 0.355 215 W C -0.653 175.863 176.519 -0.004 0.000 1.233 215 W CA -0.701 56.599 57.345 -0.076 0.000 1.176 215 W CB 0.431 29.817 29.460 -0.123 0.000 1.477 215 W HN 0.558 nan 8.180 nan 0.000 0.582 216 G N 0.601 109.587 108.800 0.310 0.000 2.596 216 G HA2 0.414 4.364 3.960 -0.016 0.000 0.296 216 G HA3 0.414 4.364 3.960 -0.016 0.000 0.296 216 G C -1.856 173.199 174.900 0.258 0.000 1.513 216 G CA -0.865 44.363 45.100 0.212 0.000 0.851 216 G HN 0.470 nan 8.290 nan 0.000 0.548 220 c N 0.607 119.233 118.600 0.042 0.000 3.246 220 c HA 0.814 5.374 4.570 -0.016 0.000 0.204 220 c C 0.136 174.243 174.090 0.029 0.000 1.879 220 c CA -0.546 55.807 56.329 0.039 0.000 1.318 220 c CB -1.274 41.264 42.510 0.046 0.000 2.288 220 c HN 0.610 nan 8.230 nan 0.000 0.530 221 R N 0.302 120.789 120.500 -0.021 0.000 3.513 221 R HA 0.111 4.442 4.340 -0.016 0.000 0.243 221 R C -2.171 174.086 176.300 -0.072 0.000 1.033 221 R CA -0.643 55.440 56.100 -0.028 0.000 1.083 221 R CB 0.805 31.098 30.300 -0.012 0.000 1.246 221 R HN 0.201 nan 8.270 nan 0.000 0.526 222 D N 0.560 120.929 120.400 -0.051 0.000 2.450 222 D HA 0.269 4.899 4.640 -0.016 0.000 0.247 222 D C 1.365 177.613 176.300 -0.088 0.000 1.162 222 D CA 2.301 56.261 54.000 -0.066 0.000 0.879 222 D CB 0.944 41.730 40.800 -0.024 0.000 1.163 222 D HN 0.739 nan 8.370 nan 0.000 0.472 223 G N 2.048 110.750 108.800 -0.163 0.000 2.217 223 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.246 223 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.246 223 G C 0.398 175.168 174.900 -0.217 0.000 0.990 223 G CA -0.016 45.012 45.100 -0.120 0.000 0.627 223 G HN 0.423 nan 8.290 nan 0.000 0.522 224 K N -0.256 119.945 120.400 -0.331 0.000 2.166 224 K HA 0.788 5.098 4.320 -0.016 0.000 0.245 224 K C -0.782 175.455 176.600 -0.604 0.000 0.967 224 K CA -0.565 55.585 56.287 -0.228 0.000 0.863 224 K CB 1.403 33.877 32.500 -0.042 0.000 1.107 224 K HN 0.261 nan 8.250 nan 0.000 0.436 225 Y N -1.623 118.695 120.300 0.030 0.000 2.581 225 Y HA 0.409 4.950 4.550 -0.014 0.000 0.345 225 Y C 0.708 176.487 175.900 -0.202 0.000 1.036 225 Y CA -1.176 56.855 58.100 -0.115 0.000 1.042 225 Y CB 1.973 40.271 38.460 -0.270 0.000 1.289 225 Y HN 0.680 nan 8.280 nan 0.000 0.471 226 G N 1.187 109.945 108.800 -0.070 0.000 2.390 226 G HA2 0.469 4.419 3.960 -0.016 0.000 0.270 226 G HA3 0.469 4.419 3.960 -0.016 0.000 0.270 226 G C -1.443 173.079 174.900 -0.630 0.000 1.211 226 G CA -0.123 44.824 45.100 -0.256 0.000 0.842 226 G HN 0.324 nan 8.290 nan 0.000 0.519 227 F N 0.725 120.114 119.950 -0.935 0.000 2.450 227 F HA 0.573 5.087 4.527 -0.023 0.000 0.332 227 F C -0.360 174.760 175.800 -1.133 0.000 1.093 227 F CA -0.355 57.023 58.000 -1.036 0.000 1.003 227 F CB 2.013 39.969 39.000 -1.741 0.000 1.151 227 F HN 0.347 nan 8.300 nan 0.000 0.474 228 Y N -0.189 119.725 120.300 -0.643 0.000 2.512 228 Y HA 0.398 4.936 4.550 -0.021 0.000 0.348 228 Y C 0.073 175.686 175.900 -0.478 0.000 0.990 228 Y CA -1.414 56.299 58.100 -0.645 0.000 1.033 228 Y CB 1.680 39.418 38.460 -1.204 0.000 1.259 228 Y HN 0.384 nan 8.280 nan 0.000 0.461 229 T N 2.476 117.023 114.554 -0.012 0.000 2.834 229 T HA -0.030 4.310 4.350 -0.016 0.000 0.298 229 T C -0.195 174.628 174.700 0.205 0.000 0.966 229 T CA -0.090 62.081 62.100 0.118 0.000 1.141 229 T CB -0.204 68.756 68.868 0.153 0.000 0.905 229 T HN 0.453 nan 8.240 nan 0.000 0.535 230 H N 4.636 123.829 119.070 0.206 0.000 3.205 230 H HA 0.148 4.713 4.556 0.016 0.000 0.262 230 H C 1.069 176.548 175.328 0.252 0.000 1.333 230 H CA -0.559 55.693 56.048 0.340 0.000 1.499 230 H CB -0.193 29.749 29.762 0.299 0.000 1.609 230 H HN 0.396 nan 8.280 nan 0.000 0.498 231 V N 5.764 125.933 119.914 0.424 0.000 2.287 231 V HA -0.306 3.804 4.120 -0.016 0.000 0.248 231 V C 2.229 178.531 176.094 0.348 0.000 1.053 231 V CA 2.019 64.524 62.300 0.341 0.000 1.027 231 V CB -0.885 31.119 31.823 0.301 0.000 0.646 231 V HN 0.620 nan 8.190 nan 0.000 0.447 232 F N 1.013 121.163 119.950 0.333 0.000 2.216 232 F HA -0.140 4.379 4.527 -0.013 0.000 0.300 232 F C 2.503 178.408 175.800 0.174 0.000 1.085 232 F CA 1.597 59.739 58.000 0.236 0.000 1.326 232 F CB -0.328 38.802 39.000 0.218 0.000 1.027 232 F HN -0.059 nan 8.300 nan 0.000 0.497 233 R N 0.068 120.578 120.500 0.016 0.000 2.237 233 R HA -0.007 4.323 4.340 -0.016 0.000 0.219 233 R C 1.211 177.408 176.300 -0.172 0.000 1.080 233 R CA 1.023 56.974 56.100 -0.249 0.000 0.995 233 R CB -0.254 29.861 30.300 -0.309 0.000 0.875 233 R HN 0.369 nan 8.270 nan 0.000 0.462 234 L N -0.208 120.993 121.223 -0.036 0.000 3.014 234 L HA 0.162 4.492 4.340 -0.016 0.000 0.263 234 L C 1.806 178.770 176.870 0.158 0.000 1.207 234 L CA -0.158 54.740 54.840 0.097 0.000 1.017 234 L CB 0.317 42.470 42.059 0.157 0.000 1.360 234 L HN -0.144 nan 8.230 nan 0.000 0.560 235 K N 1.053 121.429 120.400 -0.042 0.000 2.148 235 K HA -0.108 4.202 4.320 -0.016 0.000 0.204 235 K C 1.712 178.296 176.600 -0.027 0.000 1.050 235 K CA 1.108 57.377 56.287 -0.031 0.000 0.942 235 K CB 0.269 32.684 32.500 -0.141 0.000 0.724 235 K HN 0.270 nan 8.250 nan 0.000 0.446 236 K N -0.722 119.649 120.400 -0.047 0.000 2.097 236 K HA -0.189 4.121 4.320 -0.016 0.000 0.206 236 K C 1.797 178.417 176.600 0.033 0.000 1.049 236 K CA 1.506 57.782 56.287 -0.020 0.000 0.933 236 K CB -0.220 32.269 32.500 -0.019 0.000 0.717 236 K HN 0.219 nan 8.250 nan 0.000 0.442 237 W N 1.420 122.699 121.300 -0.036 0.000 2.381 237 W HA -0.092 4.559 4.660 -0.015 0.000 0.301 237 W C 1.394 177.875 176.519 -0.065 0.000 1.205 237 W CA 1.073 58.397 57.345 -0.035 0.000 1.285 237 W CB -0.187 29.290 29.460 0.029 0.000 1.133 237 W HN -0.089 nan 8.180 nan 0.000 0.521 238 I N 0.609 121.098 120.570 -0.136 0.000 2.163 238 I HA -0.364 3.796 4.170 -0.016 0.000 0.243 238 I C 2.543 178.357 176.117 -0.505 0.000 1.085 238 I CA 1.922 62.968 61.300 -0.423 0.000 1.347 238 I CB -0.713 37.240 38.000 -0.078 0.000 1.044 238 I HN 0.062 nan 8.210 nan 0.000 0.408 239 Q N 1.229 120.847 119.800 -0.303 0.000 2.084 239 Q HA -0.256 4.074 4.340 -0.016 0.000 0.202 239 Q C 2.066 177.872 176.000 -0.323 0.000 0.978 239 Q CA 1.895 57.535 55.803 -0.272 0.000 0.844 239 Q CB -0.212 28.435 28.738 -0.152 0.000 0.898 239 Q HN 0.326 nan 8.270 nan 0.000 0.426 240 K N -1.046 119.163 120.400 -0.318 0.000 2.063 240 K HA -0.125 4.186 4.320 -0.016 0.000 0.208 240 K C 1.794 178.160 176.600 -0.391 0.000 1.048 240 K CA 1.533 57.642 56.287 -0.298 0.000 0.928 240 K CB -0.204 32.159 32.500 -0.229 0.000 0.713 240 K HN 0.118 nan 8.250 nan 0.000 0.442 241 V N 1.219 120.783 119.914 -0.583 0.000 2.295 241 V HA -0.236 3.874 4.120 -0.016 0.000 0.246 241 V C 2.294 178.086 176.094 -0.503 0.000 1.049 241 V CA 1.919 63.885 62.300 -0.557 0.000 1.024 241 V CB -0.316 30.911 31.823 -0.993 0.000 0.648 241 V HN 0.342 nan 8.190 nan 0.000 0.447 242 I N -0.057 120.065 120.570 -0.748 0.000 2.315 242 I HA -0.208 3.952 4.170 -0.016 0.000 0.248 242 I C 2.189 178.113 176.117 -0.323 0.000 1.117 242 I CA 1.427 62.260 61.300 -0.779 0.000 1.404 242 I CB -0.360 37.090 38.000 -0.917 0.000 1.071 242 I HN 0.321 nan 8.210 nan 0.000 0.419 243 D N 0.161 120.380 120.400 -0.301 0.000 2.117 243 D HA -0.228 4.402 4.640 -0.016 0.000 0.198 243 D C 2.090 178.266 176.300 -0.207 0.000 0.982 243 D CA 1.123 55.002 54.000 -0.202 0.000 0.828 243 D CB -0.135 40.550 40.800 -0.191 0.000 0.967 243 D HN 0.359 nan 8.370 nan 0.000 0.464 244 Q N -1.450 118.155 119.800 -0.325 0.000 2.245 244 Q HA -0.023 4.307 4.340 -0.016 0.000 0.201 244 Q C -0.156 175.498 176.000 -0.578 0.000 0.955 244 Q CA 0.614 56.100 55.803 -0.529 0.000 0.870 244 Q CB 0.258 28.481 28.738 -0.859 0.000 0.945 244 Q HN 0.095 nan 8.270 nan 0.000 0.461 245 F N 0.000 119.922 119.950 -0.046 0.000 2.286 245 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 245 F CA 0.000 58.061 58.000 0.102 0.000 1.383 245 F CB 0.000 39.056 39.000 0.093 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574