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 1kh3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIVLAYSGG LDTSIILKWL KETYRAEVIA FTADIGQGEE VEEAREKALR DATA SEQUENCE TGASKAIALD LKEEFVRDFV FPMMRAGAVY EGYYLLGTSI ARPLIAKHLV DATA SEQUENCE RIAEEEGAEA IAHGATGKGN DQVRFELTAY ALKPDIKVIA PWREWSFQGR DATA SEQUENCE KEMIAYAEAH GIPVPXXXXX PYSMDANLLH ISYEGGVLED PWAEPPKGMF DATA SEQUENCE RMTQDPEEAP DAPEYVEVEF FEGDPVAVNG ERLSPAALLQ RLNEIGGRHG DATA SEQUENCE VGRVDIVENR FVGMKSRGVY ETPGGTILYH ARRAVESLTL DREVLHQRDM DATA SEQUENCE LSPKYAELVY YGFWYAPERE ALQAYFDHVA RSVTGVARLK LYKGNVYVVG DATA SEQUENCE RKAPKSLYRQ DLVSFXXXXG YDQKDAEGFI KIQALRLRVR ALVER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 K N 4.624 125.024 120.400 0.001 0.000 2.316 2 K HA 0.807 5.128 4.320 0.002 0.000 0.251 2 K C -1.361 175.223 176.600 -0.026 0.000 0.934 2 K CA -0.728 55.554 56.287 -0.008 0.000 0.802 2 K CB 2.627 35.122 32.500 -0.008 0.000 1.171 2 K HN 0.602 nan 8.250 nan 0.000 0.426 3 I N 2.225 122.778 120.570 -0.029 0.000 2.478 3 I HA 0.215 4.386 4.170 0.002 0.000 0.287 3 I C -0.737 175.365 176.117 -0.026 0.000 1.042 3 I CA -1.198 60.072 61.300 -0.050 0.000 1.067 3 I CB 2.120 40.073 38.000 -0.079 0.000 1.233 3 I HN 0.197 nan 8.210 nan 0.000 0.431 4 V N 6.732 126.629 119.914 -0.028 0.000 2.368 4 V HA 0.253 4.374 4.120 0.002 0.000 0.266 4 V C -0.131 175.970 176.094 0.011 0.000 1.045 4 V CA -0.472 61.827 62.300 -0.002 0.000 0.899 4 V CB 1.329 33.141 31.823 -0.018 0.000 1.006 4 V HN 0.412 nan 8.190 nan 0.000 0.470 5 L N 5.517 126.769 121.223 0.049 0.000 2.289 5 L HA 0.771 5.112 4.340 0.002 0.000 0.285 5 L C 0.639 177.581 176.870 0.121 0.000 1.049 5 L CA -0.142 54.738 54.840 0.066 0.000 0.804 5 L CB 1.303 43.416 42.059 0.091 0.000 1.195 5 L HN 0.663 nan 8.230 nan 0.000 0.428 6 A N 5.109 127.962 122.820 0.055 0.000 2.544 6 A HA 0.168 4.489 4.320 0.002 0.000 0.301 6 A C -0.953 176.667 177.584 0.061 0.000 1.368 6 A CA -0.127 51.930 52.037 0.033 0.000 1.045 6 A CB -1.048 17.839 19.000 -0.187 0.000 1.129 6 A HN 0.670 nan 8.150 nan 0.000 0.540 7 Y N 3.338 123.608 120.300 -0.049 0.000 2.383 7 Y HA 0.320 4.871 4.550 0.002 0.000 0.344 7 Y C 1.410 177.255 175.900 -0.092 0.000 0.986 7 Y CA -0.070 58.004 58.100 -0.044 0.000 1.175 7 Y CB 1.343 39.791 38.460 -0.020 0.000 1.152 7 Y HN 0.659 nan 8.280 nan 0.000 0.511 8 S N 2.767 118.183 115.700 -0.473 0.000 2.458 8 S HA 0.228 4.699 4.470 0.002 0.000 0.223 8 S C 1.461 175.719 174.600 -0.571 0.000 1.019 8 S CA 0.644 58.602 58.200 -0.403 0.000 0.937 8 S CB -0.120 62.928 63.200 -0.253 0.000 0.788 8 S HN 1.502 nan 8.310 nan 0.000 0.511 9 G N 0.002 108.124 108.800 -1.130 0.000 2.192 9 G HA2 0.003 3.964 3.960 0.002 0.000 0.193 9 G HA3 0.003 3.964 3.960 0.002 0.000 0.193 9 G C 0.456 175.124 174.900 -0.387 0.000 0.999 9 G CA -0.052 44.533 45.100 -0.859 0.000 0.659 9 G HN 0.997 nan 8.290 nan 0.000 0.503 10 G N -0.597 108.012 108.800 -0.318 0.000 2.543 10 G HA2 0.599 4.560 3.960 0.002 0.000 0.267 10 G HA3 0.599 4.560 3.960 0.002 0.000 0.267 10 G C 1.207 176.084 174.900 -0.039 0.000 1.406 10 G CA 0.207 45.233 45.100 -0.123 0.000 1.048 10 G HN 0.804 nan 8.290 nan 0.000 0.548 11 L N -0.188 121.035 121.223 0.000 0.000 1.955 11 L HA -0.044 4.297 4.340 0.002 0.000 0.213 11 L C 2.345 179.256 176.870 0.068 0.000 1.072 11 L CA 2.528 57.387 54.840 0.032 0.000 0.755 11 L CB -0.822 41.244 42.059 0.012 0.000 0.888 11 L HN 0.478 nan 8.230 nan 0.000 0.432 12 D N -0.652 119.804 120.400 0.093 0.000 2.106 12 D HA -0.204 4.437 4.640 0.002 0.000 0.191 12 D C 2.146 178.577 176.300 0.219 0.000 0.997 12 D CA 2.256 56.370 54.000 0.190 0.000 0.834 12 D CB -0.729 40.260 40.800 0.314 0.000 0.956 12 D HN 0.592 nan 8.370 nan 0.000 0.448 13 T N -2.106 112.537 114.554 0.147 0.000 3.007 13 T HA -0.003 4.348 4.350 0.002 0.000 0.270 13 T C 2.028 176.954 174.700 0.376 0.000 1.107 13 T CA 1.043 63.254 62.100 0.186 0.000 1.118 13 T CB -0.074 68.757 68.868 -0.061 0.000 0.889 13 T HN -0.082 nan 8.240 nan 0.000 0.506 14 S N 1.149 117.041 115.700 0.320 0.000 2.371 14 S HA 0.250 4.721 4.470 0.002 0.000 0.221 14 S C 1.919 176.671 174.600 0.253 0.000 1.036 14 S CA 0.430 58.848 58.200 0.363 0.000 0.965 14 S CB -0.322 63.031 63.200 0.254 0.000 0.845 14 S HN 0.444 nan 8.310 nan 0.000 0.475 15 I N 1.578 122.273 120.570 0.209 0.000 2.264 15 I HA -0.183 3.988 4.170 0.002 0.000 0.248 15 I C 1.947 178.280 176.117 0.359 0.000 1.111 15 I CA 1.232 62.670 61.300 0.229 0.000 1.382 15 I CB -0.317 37.710 38.000 0.046 0.000 1.060 15 I HN 0.253 nan 8.210 nan 0.000 0.418 16 I N 0.185 120.967 120.570 0.354 0.000 2.315 16 I HA -0.284 3.887 4.170 0.002 0.000 0.248 16 I C 2.495 178.847 176.117 0.392 0.000 1.117 16 I CA 1.163 62.710 61.300 0.411 0.000 1.404 16 I CB -0.129 38.045 38.000 0.289 0.000 1.071 16 I HN 0.266 nan 8.210 nan 0.000 0.419 17 L N 0.652 122.058 121.223 0.305 0.000 2.046 17 L HA -0.217 4.124 4.340 0.002 0.000 0.208 17 L C 2.665 179.660 176.870 0.209 0.000 1.077 17 L CA 1.501 56.465 54.840 0.207 0.000 0.747 17 L CB -0.259 41.854 42.059 0.091 0.000 0.896 17 L HN 0.132 nan 8.230 nan 0.000 0.432 18 K N -0.786 119.752 120.400 0.229 0.000 2.001 18 K HA -0.251 4.070 4.320 0.002 0.000 0.208 18 K C 1.753 178.524 176.600 0.285 0.000 1.048 18 K CA 1.827 58.222 56.287 0.181 0.000 0.932 18 K CB -0.818 31.707 32.500 0.042 0.000 0.715 18 K HN 0.432 nan 8.250 nan 0.000 0.437 19 W N 2.296 123.752 121.300 0.259 0.000 2.302 19 W HA -0.232 4.429 4.660 0.002 0.000 0.320 19 W C 1.874 178.531 176.519 0.230 0.000 1.241 19 W CA 1.716 59.223 57.345 0.270 0.000 1.264 19 W CB -0.444 29.197 29.460 0.301 0.000 1.154 19 W HN -0.025 nan 8.180 nan 0.000 0.483 20 L N 0.304 121.821 121.223 0.490 0.000 2.127 20 L HA -0.249 4.092 4.340 0.002 0.000 0.211 20 L C 2.446 179.415 176.870 0.165 0.000 1.089 20 L CA 1.643 56.683 54.840 0.334 0.000 0.757 20 L CB -0.813 41.411 42.059 0.274 0.000 0.899 20 L HN 0.013 nan 8.230 nan 0.000 0.434 21 K N -0.125 120.348 120.400 0.122 0.000 2.062 21 K HA -0.121 4.200 4.320 0.002 0.000 0.205 21 K C 1.971 178.583 176.600 0.021 0.000 1.051 21 K CA 1.145 57.476 56.287 0.073 0.000 0.941 21 K CB -0.025 32.518 32.500 0.071 0.000 0.719 21 K HN 0.382 nan 8.250 nan 0.000 0.440 22 E N 0.142 120.336 120.200 -0.010 0.000 2.107 22 E HA -0.097 4.254 4.350 0.002 0.000 0.191 22 E C 1.891 178.369 176.600 -0.204 0.000 0.982 22 E CA 1.256 57.618 56.400 -0.064 0.000 0.809 22 E CB -0.008 29.689 29.700 -0.005 0.000 0.756 22 E HN 0.243 nan 8.360 nan 0.000 0.459 23 T N 0.061 114.384 114.554 -0.385 0.000 2.851 23 T HA -0.083 4.268 4.350 0.002 0.000 0.262 23 T C 1.202 175.581 174.700 -0.534 0.000 1.043 23 T CA 1.049 62.781 62.100 -0.614 0.000 1.140 23 T CB -0.157 67.994 68.868 -1.195 0.000 0.872 23 T HN 0.189 nan 8.240 nan 0.000 0.446 24 Y N -0.062 120.112 120.300 -0.210 0.000 2.442 24 Y HA 0.457 5.009 4.550 0.002 0.000 0.250 24 Y C 0.963 176.822 175.900 -0.068 0.000 1.113 24 Y CA -0.691 57.345 58.100 -0.107 0.000 1.273 24 Y CB 0.299 38.724 38.460 -0.059 0.000 1.138 24 Y HN -0.119 nan 8.280 nan 0.000 0.522 25 R N 0.215 120.745 120.500 0.051 0.000 3.416 25 R HA -0.170 4.171 4.340 0.002 0.000 0.263 25 R C -0.693 175.640 176.300 0.054 0.000 1.053 25 R CA 0.583 56.701 56.100 0.030 0.000 0.705 25 R CB -1.644 28.654 30.300 -0.004 0.000 1.124 25 R HN 0.330 nan 8.270 nan 0.000 0.444 26 A N -0.269 122.598 122.820 0.079 0.000 2.346 26 A HA 0.638 4.959 4.320 0.002 0.000 0.313 26 A C -0.442 177.164 177.584 0.036 0.000 1.140 26 A CA -0.756 51.316 52.037 0.057 0.000 0.826 26 A CB 0.851 19.889 19.000 0.063 0.000 1.332 26 A HN 0.316 nan 8.150 nan 0.000 0.457 27 E N 0.096 120.308 120.200 0.021 0.000 2.344 27 E HA 0.355 4.706 4.350 0.002 0.000 0.270 27 E C -1.097 175.508 176.600 0.008 0.000 1.021 27 E CA -0.088 56.319 56.400 0.012 0.000 0.887 27 E CB 1.102 30.806 29.700 0.006 0.000 0.997 27 E HN 0.277 nan 8.360 nan 0.000 0.429 28 V N 5.578 125.496 119.914 0.007 0.000 2.311 28 V HA 0.159 4.280 4.120 0.002 0.000 0.275 28 V C -0.333 175.755 176.094 -0.009 0.000 1.022 28 V CA -0.636 61.666 62.300 0.003 0.000 0.830 28 V CB 0.506 32.338 31.823 0.015 0.000 1.012 28 V HN 0.516 nan 8.190 nan 0.000 0.452 29 I N 5.009 125.579 120.570 -0.001 0.000 2.322 29 I HA 0.445 4.617 4.170 0.002 0.000 0.292 29 I C 0.886 177.021 176.117 0.029 0.000 1.060 29 I CA 0.387 61.692 61.300 0.008 0.000 1.309 29 I CB 1.112 39.120 38.000 0.014 0.000 1.415 29 I HN 0.635 nan 8.210 nan 0.000 0.492 30 A N 6.820 129.644 122.820 0.006 0.000 2.327 30 A HA 0.629 4.950 4.320 0.002 0.000 0.283 30 A C -0.804 176.879 177.584 0.165 0.000 1.127 30 A CA -0.227 51.828 52.037 0.030 0.000 0.810 30 A CB 0.225 19.116 19.000 -0.181 0.000 1.066 30 A HN 0.521 nan 8.150 nan 0.000 0.492 31 F N 1.798 121.780 119.950 0.053 0.000 2.536 31 F HA 0.588 5.116 4.527 0.002 0.000 0.322 31 F C -0.425 175.412 175.800 0.062 0.000 1.144 31 F CA -0.234 57.790 58.000 0.040 0.000 0.924 31 F CB 2.001 41.010 39.000 0.015 0.000 1.181 31 F HN 0.433 nan 8.300 nan 0.000 0.438 32 T N 5.642 119.826 114.554 -0.617 0.000 2.807 32 T HA 0.793 5.144 4.350 0.002 0.000 0.279 32 T C -0.706 173.435 174.700 -0.931 0.000 0.993 32 T CA -0.509 61.230 62.100 -0.601 0.000 0.970 32 T CB 1.323 70.069 68.868 -0.204 0.000 0.950 32 T HN 0.789 nan 8.240 nan 0.000 0.441 33 A N 2.432 124.763 122.820 -0.816 0.000 2.330 33 A HA 0.629 4.950 4.320 0.002 0.000 0.327 33 A C -0.466 176.917 177.584 -0.334 0.000 1.155 33 A CA -0.709 50.969 52.037 -0.598 0.000 0.803 33 A CB 0.729 19.434 19.000 -0.491 0.000 1.208 33 A HN 0.701 nan 8.150 nan 0.000 0.477 34 D N 2.425 122.682 120.400 -0.237 0.000 2.313 34 D HA 0.403 5.044 4.640 0.002 0.000 0.239 34 D C 0.373 176.575 176.300 -0.163 0.000 1.142 34 D CA -0.132 53.770 54.000 -0.164 0.000 0.847 34 D CB 0.530 41.267 40.800 -0.104 0.000 1.082 34 D HN 0.487 nan 8.370 nan 0.000 0.480 35 I N 0.572 121.029 120.570 -0.190 0.000 3.813 35 I HA 0.468 4.639 4.170 0.002 0.000 0.323 35 I C 0.853 176.899 176.117 -0.117 0.000 1.536 35 I CA -0.626 60.533 61.300 -0.235 0.000 1.083 35 I CB 0.553 38.221 38.000 -0.554 0.000 1.265 35 I HN 0.457 nan 8.210 nan 0.000 0.507 36 G N 2.003 110.765 108.800 -0.063 0.000 2.131 36 G HA2 -0.250 3.711 3.960 0.002 0.000 0.201 36 G HA3 -0.250 3.711 3.960 0.002 0.000 0.201 36 G C 0.408 175.298 174.900 -0.018 0.000 1.000 36 G CA 0.406 45.501 45.100 -0.008 0.000 0.680 36 G HN 0.494 nan 8.290 nan 0.000 0.514 37 Q N -0.314 119.451 119.800 -0.058 0.000 2.224 37 Q HA 0.370 4.711 4.340 0.002 0.000 0.203 37 Q C 2.108 178.086 176.000 -0.037 0.000 0.970 37 Q CA 1.842 57.611 55.803 -0.057 0.000 0.865 37 Q CB 0.016 28.701 28.738 -0.089 0.000 0.922 37 Q HN 1.816 nan 8.270 nan 0.000 0.445 38 G N -0.326 108.455 108.800 -0.032 0.000 2.140 38 G HA2 -0.171 3.790 3.960 0.002 0.000 0.211 38 G HA3 -0.171 3.790 3.960 0.002 0.000 0.211 38 G C -0.642 174.241 174.900 -0.027 0.000 1.013 38 G CA -0.177 44.911 45.100 -0.019 0.000 0.705 38 G HN 0.116 nan 8.290 nan 0.000 0.508 39 E N -0.154 120.020 120.200 -0.043 0.000 2.244 39 E HA 0.521 4.872 4.350 0.002 0.000 0.266 39 E C -0.320 176.254 176.600 -0.043 0.000 0.914 39 E CA -1.100 55.272 56.400 -0.046 0.000 0.794 39 E CB 1.711 31.370 29.700 -0.069 0.000 1.210 39 E HN 0.203 nan 8.360 nan 0.000 0.414 40 E N 1.960 122.141 120.200 -0.033 0.000 1.941 40 E HA 0.083 4.434 4.350 0.002 0.000 0.275 40 E C 0.957 177.538 176.600 -0.032 0.000 1.113 40 E CA -0.264 56.120 56.400 -0.027 0.000 0.878 40 E CB 0.046 29.738 29.700 -0.014 0.000 1.070 40 E HN 0.396 nan 8.360 nan 0.000 0.399 41 V N 2.641 122.526 119.914 -0.049 0.000 2.313 41 V HA -0.305 3.816 4.120 0.002 0.000 0.253 41 V C 1.694 177.774 176.094 -0.024 0.000 1.070 41 V CA 1.989 64.254 62.300 -0.058 0.000 1.057 41 V CB -0.442 31.326 31.823 -0.091 0.000 0.653 41 V HN 0.516 nan 8.190 nan 0.000 0.450 42 E N 0.320 120.511 120.200 -0.015 0.000 2.219 42 E HA -0.227 4.124 4.350 0.002 0.000 0.198 42 E C 2.231 178.839 176.600 0.013 0.000 0.998 42 E CA 1.904 58.304 56.400 0.001 0.000 0.818 42 E CB -0.190 29.511 29.700 0.001 0.000 0.741 42 E HN 0.857 nan 8.360 nan 0.000 0.477 43 E N 0.163 120.370 120.200 0.011 0.000 2.072 43 E HA -0.066 4.285 4.350 0.002 0.000 0.190 43 E C 2.074 178.704 176.600 0.051 0.000 0.982 43 E CA 0.776 57.189 56.400 0.022 0.000 0.803 43 E CB -0.069 29.637 29.700 0.011 0.000 0.755 43 E HN 0.181 nan 8.360 nan 0.000 0.453 44 A N 1.711 124.564 122.820 0.054 0.000 1.940 44 A HA -0.219 4.102 4.320 0.002 0.000 0.219 44 A C 2.105 179.830 177.584 0.234 0.000 1.176 44 A CA 1.411 53.532 52.037 0.140 0.000 0.631 44 A CB -0.464 18.561 19.000 0.041 0.000 0.814 44 A HN 0.059 nan 8.150 nan 0.000 0.446 45 R N -0.165 120.405 120.500 0.116 0.000 2.081 45 R HA -0.163 4.178 4.340 0.002 0.000 0.235 45 R C 1.990 178.309 176.300 0.032 0.000 1.131 45 R CA 1.828 57.970 56.100 0.070 0.000 0.960 45 R CB -0.226 30.096 30.300 0.036 0.000 0.856 45 R HN 0.726 nan 8.270 nan 0.000 0.436 46 E N -0.038 120.184 120.200 0.036 0.000 2.107 46 E HA -0.185 4.167 4.350 0.002 0.000 0.191 46 E C 1.903 178.516 176.600 0.020 0.000 0.982 46 E CA 0.800 57.212 56.400 0.019 0.000 0.809 46 E CB -0.023 29.689 29.700 0.020 0.000 0.756 46 E HN 0.268 nan 8.360 nan 0.000 0.459 47 K N 1.255 121.690 120.400 0.058 0.000 2.148 47 K HA -0.097 4.224 4.320 0.002 0.000 0.204 47 K C 2.097 178.706 176.600 0.015 0.000 1.050 47 K CA 1.003 57.334 56.287 0.075 0.000 0.942 47 K CB -0.038 32.552 32.500 0.151 0.000 0.724 47 K HN 0.064 nan 8.250 nan 0.000 0.446 48 A N 1.269 124.041 122.820 -0.080 0.000 1.898 48 A HA -0.093 4.228 4.320 0.002 0.000 0.216 48 A C 2.050 179.509 177.584 -0.208 0.000 1.181 48 A CA 1.157 52.954 52.037 -0.399 0.000 0.620 48 A CB -0.489 18.187 19.000 -0.539 0.000 0.819 48 A HN 0.316 nan 8.150 nan 0.000 0.442 49 L N -1.440 119.721 121.223 -0.103 0.000 2.093 49 L HA -0.109 4.232 4.340 0.002 0.000 0.208 49 L C 2.826 179.672 176.870 -0.041 0.000 1.085 49 L CA 1.138 55.942 54.840 -0.061 0.000 0.755 49 L CB -0.418 41.621 42.059 -0.032 0.000 0.904 49 L HN 0.335 nan 8.230 nan 0.000 0.435 50 R N -0.540 119.943 120.500 -0.028 0.000 2.075 50 R HA -0.100 4.241 4.340 0.002 0.000 0.232 50 R C 2.154 178.449 176.300 -0.007 0.000 1.126 50 R CA 1.715 57.810 56.100 -0.008 0.000 0.963 50 R CB -0.282 30.023 30.300 0.008 0.000 0.858 50 R HN 0.267 nan 8.270 nan 0.000 0.435 51 T N -1.302 113.240 114.554 -0.020 0.000 3.035 51 T HA 0.024 4.375 4.350 0.002 0.000 0.268 51 T C 1.129 175.822 174.700 -0.012 0.000 1.109 51 T CA 1.255 63.351 62.100 -0.007 0.000 1.119 51 T CB 0.393 69.255 68.868 -0.010 0.000 0.900 51 T HN 0.621 nan 8.240 nan 0.000 0.503 52 G N 0.515 109.295 108.800 -0.033 0.000 2.485 52 G HA2 0.087 4.048 3.960 0.002 0.000 0.181 52 G HA3 0.087 4.048 3.960 0.002 0.000 0.181 52 G C 0.292 175.171 174.900 -0.035 0.000 0.999 52 G CA -0.247 44.841 45.100 -0.019 0.000 0.721 52 G HN 0.748 nan 8.290 nan 0.000 0.486 53 A N 0.985 123.757 122.820 -0.079 0.000 2.561 53 A HA 0.542 4.863 4.320 0.002 0.000 0.234 53 A C 1.755 179.312 177.584 -0.044 0.000 1.055 53 A CA 1.509 53.498 52.037 -0.080 0.000 0.756 53 A CB 0.336 19.250 19.000 -0.144 0.000 0.986 53 A HN 1.655 nan 8.150 nan 0.000 0.505 54 S N 0.656 116.339 115.700 -0.027 0.000 2.501 54 S HA 0.180 4.651 4.470 0.002 0.000 0.220 54 S C 0.460 175.052 174.600 -0.012 0.000 0.997 54 S CA 0.796 58.987 58.200 -0.014 0.000 0.919 54 S CB -0.103 63.093 63.200 -0.006 0.000 0.778 54 S HN 0.829 nan 8.310 nan 0.000 0.523 55 K N -0.026 120.364 120.400 -0.016 0.000 2.570 55 K HA 0.587 4.908 4.320 0.002 0.000 0.256 55 K C -2.124 174.473 176.600 -0.005 0.000 0.939 55 K CA -0.390 55.894 56.287 -0.005 0.000 0.833 55 K CB 1.694 34.198 32.500 0.006 0.000 1.318 55 K HN 0.171 nan 8.250 nan 0.000 0.433 56 A N 5.064 127.886 122.820 0.003 0.000 2.343 56 A HA 0.758 5.079 4.320 0.002 0.000 0.316 56 A C -1.020 176.600 177.584 0.059 0.000 1.104 56 A CA -0.785 51.260 52.037 0.014 0.000 0.768 56 A CB 0.583 19.570 19.000 -0.022 0.000 1.213 56 A HN 0.628 nan 8.150 nan 0.000 0.456 57 I N 1.466 122.108 120.570 0.120 0.000 2.509 57 I HA 0.658 4.830 4.170 0.002 0.000 0.293 57 I C 0.237 176.453 176.117 0.166 0.000 1.020 57 I CA -0.535 60.868 61.300 0.172 0.000 1.088 57 I CB 2.257 40.414 38.000 0.262 0.000 1.267 57 I HN 0.719 nan 8.210 nan 0.000 0.430 58 A N 7.405 130.286 122.820 0.102 0.000 2.374 58 A HA 0.926 5.247 4.320 0.002 0.000 0.305 58 A C -1.155 176.458 177.584 0.049 0.000 1.053 58 A CA -0.439 51.601 52.037 0.006 0.000 0.726 58 A CB 1.263 20.253 19.000 -0.016 0.000 1.229 58 A HN 0.666 nan 8.150 nan 0.000 0.431 59 L N 1.632 122.860 121.223 0.009 0.000 2.422 59 L HA 0.411 4.752 4.340 0.002 0.000 0.264 59 L C -1.031 175.815 176.870 -0.040 0.000 0.984 59 L CA -0.938 53.926 54.840 0.039 0.000 0.819 59 L CB 2.333 44.473 42.059 0.135 0.000 1.330 59 L HN 0.743 nan 8.230 nan 0.000 0.410 60 D N 3.500 123.890 120.400 -0.018 0.000 2.365 60 D HA 0.265 4.906 4.640 0.002 0.000 0.237 60 D C 0.075 176.362 176.300 -0.020 0.000 1.190 60 D CA 0.029 54.013 54.000 -0.027 0.000 0.867 60 D CB 1.127 41.925 40.800 -0.005 0.000 1.050 60 D HN 0.445 nan 8.370 nan 0.000 0.491 61 L N 3.537 124.732 121.223 -0.047 0.000 3.014 61 L HA 0.158 4.500 4.340 0.002 0.000 0.263 61 L C 1.736 178.630 176.870 0.040 0.000 1.207 61 L CA -0.329 54.499 54.840 -0.020 0.000 1.017 61 L CB 0.270 42.271 42.059 -0.096 0.000 1.360 61 L HN 0.100 nan 8.230 nan 0.000 0.560 62 K N 0.514 120.938 120.400 0.040 0.000 2.063 62 K HA -0.155 4.166 4.320 0.002 0.000 0.208 62 K C 1.945 178.605 176.600 0.099 0.000 1.048 62 K CA 1.204 57.554 56.287 0.105 0.000 0.928 62 K CB 0.013 32.552 32.500 0.065 0.000 0.713 62 K HN 0.152 nan 8.250 nan 0.000 0.442 63 E N 0.623 120.855 120.200 0.053 0.000 2.047 63 E HA -0.218 4.133 4.350 0.002 0.000 0.191 63 E C 2.104 178.731 176.600 0.045 0.000 0.987 63 E CA 1.072 57.484 56.400 0.019 0.000 0.799 63 E CB -0.073 29.642 29.700 0.024 0.000 0.752 63 E HN 0.484 nan 8.360 nan 0.000 0.449 64 E N 0.055 120.328 120.200 0.121 0.000 2.077 64 E HA -0.196 4.156 4.350 0.002 0.000 0.193 64 E C 2.025 178.807 176.600 0.303 0.000 0.989 64 E CA 0.751 57.282 56.400 0.218 0.000 0.800 64 E CB -0.236 29.626 29.700 0.270 0.000 0.746 64 E HN 0.108 nan 8.360 nan 0.000 0.452 65 F N 1.225 121.186 119.950 0.018 0.000 2.065 65 F HA -0.226 4.302 4.527 0.002 0.000 0.298 65 F C 2.019 177.820 175.800 0.001 0.000 1.112 65 F CA 1.603 59.564 58.000 -0.065 0.000 1.212 65 F CB -0.772 38.139 39.000 -0.150 0.000 0.975 65 F HN -0.075 nan 8.300 nan 0.000 0.476 66 V N 1.297 121.022 119.914 -0.316 0.000 2.358 66 V HA -0.221 3.901 4.120 0.002 0.000 0.246 66 V C 2.691 178.387 176.094 -0.663 0.000 1.047 66 V CA 2.119 64.050 62.300 -0.615 0.000 1.035 66 V CB -0.823 30.657 31.823 -0.571 0.000 0.658 66 V HN 0.329 nan 8.190 nan 0.000 0.452 67 R N 0.367 120.615 120.500 -0.419 0.000 2.062 67 R HA -0.154 4.187 4.340 0.002 0.000 0.231 67 R C 1.607 177.899 176.300 -0.013 0.000 1.136 67 R CA 2.070 58.002 56.100 -0.280 0.000 0.948 67 R CB -0.285 29.961 30.300 -0.091 0.000 0.845 67 R HN 0.457 nan 8.270 nan 0.000 0.430 68 D N -1.199 119.270 120.400 0.115 0.000 2.339 68 D HA 0.043 4.684 4.640 0.002 0.000 0.217 68 D C 0.563 176.736 176.300 -0.211 0.000 1.050 68 D CA 0.541 54.570 54.000 0.050 0.000 0.856 68 D CB 0.355 41.208 40.800 0.089 0.000 0.922 68 D HN 0.199 nan 8.370 nan 0.000 0.518 69 F N -1.067 118.860 119.950 -0.039 0.000 2.212 69 F HA 0.058 4.586 4.527 0.002 0.000 0.262 69 F C 2.143 177.796 175.800 -0.245 0.000 0.906 69 F CA -0.109 57.761 58.000 -0.218 0.000 1.127 69 F CB -0.451 38.365 39.000 -0.308 0.000 1.178 69 F HN -0.261 nan 8.300 nan 0.000 0.779 70 V N 0.781 120.587 119.914 -0.179 0.000 2.295 70 V HA -0.266 3.855 4.120 0.002 0.000 0.246 70 V C 2.247 178.420 176.094 0.133 0.000 1.049 70 V CA 1.793 63.980 62.300 -0.188 0.000 1.024 70 V CB -0.637 30.920 31.823 -0.442 0.000 0.648 70 V HN 0.155 nan 8.190 nan 0.000 0.447 71 F N 0.233 120.146 119.950 -0.061 0.000 2.075 71 F HA -0.030 4.498 4.527 0.002 0.000 0.297 71 F C 0.258 176.082 175.800 0.039 0.000 1.113 71 F CA 1.072 59.070 58.000 -0.004 0.000 1.218 71 F CB -2.614 36.393 39.000 0.012 0.000 0.984 71 F HN 0.262 nan 8.300 nan 0.000 0.472 72 P HA -0.227 nan 4.420 nan 0.000 0.216 72 P C 2.156 179.605 177.300 0.249 0.000 1.150 72 P CA 1.749 65.004 63.100 0.258 0.000 0.843 72 P CB -0.239 31.664 31.700 0.338 0.000 0.787 73 M N -1.822 117.976 119.600 0.330 0.000 2.175 73 M HA -0.140 4.341 4.480 0.002 0.000 0.264 73 M C 1.879 178.194 176.300 0.026 0.000 1.063 73 M CA 1.930 57.422 55.300 0.320 0.000 1.119 73 M CB -0.404 32.367 32.600 0.285 0.000 1.377 73 M HN -0.138 nan 8.290 nan 0.000 0.415 74 M N -0.533 119.085 119.600 0.030 0.000 2.229 74 M HA -0.158 4.323 4.480 0.002 0.000 0.264 74 M C 2.063 178.278 176.300 -0.142 0.000 1.063 74 M CA 1.537 56.815 55.300 -0.037 0.000 1.114 74 M CB -0.434 32.176 32.600 0.017 0.000 1.387 74 M HN 0.264 nan 8.290 nan 0.000 0.420 75 R N 0.256 120.675 120.500 -0.135 0.000 2.159 75 R HA -0.086 4.255 4.340 0.002 0.000 0.237 75 R C 2.090 178.188 176.300 -0.338 0.000 1.131 75 R CA 1.383 57.375 56.100 -0.180 0.000 0.982 75 R CB -0.376 29.870 30.300 -0.090 0.000 0.868 75 R HN 0.359 nan 8.270 nan 0.000 0.453 76 A N -0.005 122.451 122.820 -0.608 0.000 2.208 76 A HA 0.186 4.507 4.320 0.002 0.000 0.209 76 A C 1.343 178.368 177.584 -0.931 0.000 1.161 76 A CA 0.659 51.872 52.037 -1.374 0.000 0.782 76 A CB -0.077 17.547 19.000 -2.292 0.000 0.816 76 A HN 0.404 nan 8.150 nan 0.000 0.477 77 G N -0.969 107.550 108.800 -0.468 0.000 2.246 77 G HA2 0.066 4.028 3.960 0.002 0.000 0.273 77 G HA3 0.066 4.028 3.960 0.002 0.000 0.273 77 G C 0.347 175.164 174.900 -0.139 0.000 1.055 77 G CA 0.384 45.343 45.100 -0.235 0.000 0.851 77 G HN 1.590 nan 8.290 nan 0.000 0.500 78 A N -0.513 122.207 122.820 -0.166 0.000 2.491 78 A HA 0.592 4.913 4.320 0.002 0.000 0.261 78 A C 0.383 177.954 177.584 -0.021 0.000 1.101 78 A CA 0.607 52.625 52.037 -0.031 0.000 0.772 78 A CB 0.772 19.857 19.000 0.143 0.000 1.043 78 A HN 1.355 nan 8.150 nan 0.000 0.501 79 V N 4.135 124.036 119.914 -0.021 0.000 2.567 79 V HA 0.167 4.288 4.120 0.002 0.000 0.298 79 V C -1.071 175.013 176.094 -0.016 0.000 1.047 79 V CA -0.508 61.742 62.300 -0.083 0.000 0.880 79 V CB 1.328 33.047 31.823 -0.174 0.000 1.009 79 V HN 0.806 nan 8.190 nan 0.000 0.429 80 Y N 3.938 124.154 120.300 -0.140 0.000 2.336 80 Y HA 0.340 4.891 4.550 0.002 0.000 0.335 80 Y C 1.166 177.003 175.900 -0.105 0.000 1.046 80 Y CA -0.335 57.685 58.100 -0.132 0.000 1.198 80 Y CB 0.498 38.866 38.460 -0.154 0.000 1.182 80 Y HN 0.873 nan 8.280 nan 0.000 0.502 81 E N 4.306 124.131 120.200 -0.625 0.000 2.228 81 E HA -0.320 4.031 4.350 0.002 0.000 0.213 81 E C 1.143 177.588 176.600 -0.259 0.000 1.282 81 E CA 0.657 56.755 56.400 -0.504 0.000 0.707 81 E CB -1.517 27.784 29.700 -0.665 0.000 1.150 81 E HN 1.206 nan 8.360 nan 0.000 0.362 82 G N -1.009 107.607 108.800 -0.307 0.000 2.417 82 G HA2 -0.420 3.541 3.960 0.002 0.000 0.233 82 G HA3 -0.420 3.541 3.960 0.002 0.000 0.233 82 G C 0.566 175.015 174.900 -0.753 0.000 1.103 82 G CA 0.742 45.507 45.100 -0.559 0.000 0.647 82 G HN 0.398 nan 8.290 nan 0.000 0.512 83 Y N -1.847 118.409 120.300 -0.074 0.000 2.435 83 Y HA 0.449 5.000 4.550 0.002 0.000 0.270 83 Y C 0.804 176.696 175.900 -0.013 0.000 1.093 83 Y CA -0.565 57.502 58.100 -0.055 0.000 1.226 83 Y CB 0.222 38.683 38.460 0.002 0.000 1.289 83 Y HN 0.229 nan 8.280 nan 0.000 0.529 84 Y N 2.963 123.259 120.300 -0.006 0.000 2.537 84 Y HA 0.190 4.741 4.550 0.002 0.000 0.339 84 Y C 0.652 176.481 175.900 -0.117 0.000 1.066 84 Y CA -0.874 57.149 58.100 -0.127 0.000 1.357 84 Y CB 0.406 38.779 38.460 -0.145 0.000 1.175 84 Y HN 0.129 nan 8.280 nan 0.000 0.525 85 L N 7.209 128.191 121.223 -0.402 0.000 2.645 85 L HA 0.019 4.361 4.340 0.002 0.000 0.235 85 L C 0.605 177.060 176.870 -0.691 0.000 1.150 85 L CA 0.101 54.680 54.840 -0.435 0.000 0.911 85 L CB -0.447 41.474 42.059 -0.229 0.000 1.077 85 L HN 0.794 nan 8.230 nan 0.000 0.438 86 L N -0.397 119.906 121.223 -1.534 0.000 3.717 86 L HA -0.267 4.074 4.340 0.002 0.000 0.414 86 L C 1.740 178.198 176.870 -0.686 0.000 1.228 86 L CA 0.134 54.223 54.840 -1.252 0.000 0.918 86 L CB -1.989 39.751 42.059 -0.532 0.000 1.865 86 L HN 0.404 nan 8.230 nan 0.000 0.922 87 G N -0.827 107.485 108.800 -0.814 0.000 2.446 87 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 87 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 87 G C 1.266 175.922 174.900 -0.407 0.000 1.168 87 G CA 1.510 46.072 45.100 -0.896 0.000 0.771 87 G HN 0.434 nan 8.290 nan 0.000 0.551 88 T N 1.106 115.603 114.554 -0.094 0.000 2.851 88 T HA -0.040 4.312 4.350 0.002 0.000 0.262 88 T C 2.882 177.554 174.700 -0.047 0.000 1.043 88 T CA 1.313 63.474 62.100 0.101 0.000 1.140 88 T CB -0.266 68.747 68.868 0.241 0.000 0.872 88 T HN 0.274 nan 8.240 nan 0.000 0.446 89 S N 2.268 117.942 115.700 -0.043 0.000 2.368 89 S HA -0.157 4.314 4.470 0.002 0.000 0.226 89 S C 1.974 176.470 174.600 -0.173 0.000 1.044 89 S CA 1.653 59.775 58.200 -0.130 0.000 1.062 89 S CB -0.530 62.614 63.200 -0.093 0.000 0.931 89 S HN 0.607 nan 8.310 nan 0.000 0.440 90 I N 1.116 121.592 120.570 -0.156 0.000 3.111 90 I HA 0.205 4.376 4.170 0.002 0.000 0.272 90 I C 2.020 178.090 176.117 -0.078 0.000 1.268 90 I CA 0.293 61.478 61.300 -0.192 0.000 1.467 90 I CB -0.972 36.918 38.000 -0.183 0.000 1.087 90 I HN 0.167 nan 8.210 nan 0.000 0.467 91 A N 1.300 124.078 122.820 -0.071 0.000 1.903 91 A HA 0.004 4.325 4.320 0.002 0.000 0.213 91 A C 2.319 179.726 177.584 -0.294 0.000 1.185 91 A CA 0.535 52.395 52.037 -0.295 0.000 0.628 91 A CB -0.282 18.447 19.000 -0.451 0.000 0.830 91 A HN 0.200 nan 8.150 nan 0.000 0.446 92 R N 0.127 120.475 120.500 -0.253 0.000 2.113 92 R HA -0.143 4.198 4.340 0.002 0.000 0.244 92 R C -0.517 175.759 176.300 -0.041 0.000 1.142 92 R CA 1.936 57.885 56.100 -0.252 0.000 0.953 92 R CB -2.499 27.419 30.300 -0.637 0.000 0.860 92 R HN 0.388 nan 8.270 nan 0.000 0.438 93 P HA -0.111 nan 4.420 nan 0.000 0.216 93 P C 1.697 179.135 177.300 0.229 0.000 1.150 93 P CA 0.842 64.042 63.100 0.167 0.000 0.837 93 P CB -0.083 31.655 31.700 0.063 0.000 0.786 94 L N -0.935 120.166 121.223 -0.204 0.000 1.994 94 L HA -0.180 4.161 4.340 0.002 0.000 0.208 94 L C 2.253 179.192 176.870 0.115 0.000 1.071 94 L CA 1.796 56.428 54.840 -0.347 0.000 0.745 94 L CB -0.653 40.926 42.059 -0.800 0.000 0.892 94 L HN -0.084 nan 8.230 nan 0.000 0.431 95 I N -0.127 120.510 120.570 0.110 0.000 2.127 95 I HA -0.329 3.842 4.170 0.002 0.000 0.241 95 I C 2.808 179.092 176.117 0.278 0.000 1.075 95 I CA 1.353 62.812 61.300 0.266 0.000 1.334 95 I CB -0.634 37.524 38.000 0.262 0.000 1.040 95 I HN 0.306 nan 8.210 nan 0.000 0.405 96 A N 0.746 123.739 122.820 0.288 0.000 1.908 96 A HA -0.294 4.027 4.320 0.002 0.000 0.218 96 A C 2.406 180.063 177.584 0.121 0.000 1.181 96 A CA 2.142 54.303 52.037 0.206 0.000 0.627 96 A CB -0.667 18.515 19.000 0.303 0.000 0.818 96 A HN 0.409 nan 8.150 nan 0.000 0.445 97 K N -1.345 119.159 120.400 0.174 0.000 2.113 97 K HA -0.268 4.053 4.320 0.002 0.000 0.208 97 K C 1.837 178.364 176.600 -0.122 0.000 1.047 97 K CA 2.067 58.383 56.287 0.048 0.000 0.928 97 K CB -0.273 32.349 32.500 0.204 0.000 0.716 97 K HN 0.680 nan 8.250 nan 0.000 0.446 98 H N 0.089 119.127 119.070 -0.053 0.000 2.403 98 H HA 0.057 4.614 4.556 0.002 0.000 0.298 98 H C 1.929 177.018 175.328 -0.397 0.000 1.059 98 H CA 1.264 57.146 56.048 -0.278 0.000 1.363 98 H CB 0.072 29.559 29.762 -0.457 0.000 1.410 98 H HN 0.066 nan 8.280 nan 0.000 0.528 99 L N -0.315 120.816 121.223 -0.152 0.000 2.013 99 L HA -0.216 4.125 4.340 0.002 0.000 0.212 99 L C 2.184 178.975 176.870 -0.131 0.000 1.073 99 L CA 1.125 55.884 54.840 -0.135 0.000 0.753 99 L CB -0.496 41.535 42.059 -0.047 0.000 0.890 99 L HN 0.194 nan 8.230 nan 0.000 0.432 100 V N -0.416 119.433 119.914 -0.109 0.000 2.427 100 V HA -0.268 3.853 4.120 0.002 0.000 0.248 100 V C 2.669 178.692 176.094 -0.118 0.000 1.051 100 V CA 1.689 63.928 62.300 -0.102 0.000 1.048 100 V CB -0.681 31.086 31.823 -0.093 0.000 0.666 100 V HN 0.448 nan 8.190 nan 0.000 0.456 101 R N 0.089 120.493 120.500 -0.160 0.000 2.070 101 R HA -0.146 4.195 4.340 0.002 0.000 0.233 101 R C 2.313 178.535 176.300 -0.131 0.000 1.137 101 R CA 2.022 58.027 56.100 -0.158 0.000 0.945 101 R CB -0.340 29.824 30.300 -0.227 0.000 0.845 101 R HN 0.450 nan 8.270 nan 0.000 0.430 102 I N 0.901 121.371 120.570 -0.167 0.000 2.127 102 I HA -0.279 3.892 4.170 0.002 0.000 0.241 102 I C 2.682 178.747 176.117 -0.087 0.000 1.075 102 I CA 1.389 62.607 61.300 -0.136 0.000 1.334 102 I CB -0.539 37.341 38.000 -0.199 0.000 1.040 102 I HN 0.309 nan 8.210 nan 0.000 0.405 103 A N 0.403 123.171 122.820 -0.086 0.000 1.892 103 A HA -0.323 3.998 4.320 0.002 0.000 0.218 103 A C 2.307 179.862 177.584 -0.047 0.000 1.188 103 A CA 2.335 54.337 52.037 -0.059 0.000 0.631 103 A CB -0.807 18.157 19.000 -0.059 0.000 0.822 103 A HN 0.549 nan 8.150 nan 0.000 0.447 104 E N -0.478 119.689 120.200 -0.054 0.000 2.153 104 E HA -0.208 4.143 4.350 0.002 0.000 0.194 104 E C 1.898 178.477 176.600 -0.035 0.000 0.988 104 E CA 1.334 57.709 56.400 -0.042 0.000 0.811 104 E CB -0.093 29.578 29.700 -0.048 0.000 0.746 104 E HN 0.777 nan 8.360 nan 0.000 0.466 105 E N -0.152 120.023 120.200 -0.041 0.000 2.112 105 E HA -0.109 4.242 4.350 0.002 0.000 0.190 105 E C 1.723 178.309 176.600 -0.022 0.000 0.979 105 E CA 0.669 57.051 56.400 -0.030 0.000 0.814 105 E CB 0.183 29.863 29.700 -0.034 0.000 0.762 105 E HN 0.196 nan 8.360 nan 0.000 0.460 106 E N -0.240 119.945 120.200 -0.025 0.000 2.481 106 E HA 0.013 4.364 4.350 0.002 0.000 0.195 106 E C 0.829 177.421 176.600 -0.014 0.000 1.047 106 E CA 0.584 56.974 56.400 -0.017 0.000 0.867 106 E CB 0.518 30.208 29.700 -0.017 0.000 0.858 106 E HN 0.333 nan 8.360 nan 0.000 0.513 107 G N 1.514 110.305 108.800 -0.016 0.000 2.289 107 G HA2 -0.222 3.740 3.960 0.002 0.000 0.280 107 G HA3 -0.222 3.740 3.960 0.002 0.000 0.280 107 G C 0.150 175.043 174.900 -0.011 0.000 1.089 107 G CA 0.302 45.395 45.100 -0.011 0.000 0.939 107 G HN 0.447 nan 8.290 nan 0.000 0.499 108 A N -0.174 122.635 122.820 -0.017 0.000 2.276 108 A HA 0.756 5.077 4.320 0.002 0.000 0.316 108 A C 1.099 178.672 177.584 -0.019 0.000 1.229 108 A CA 0.370 52.395 52.037 -0.019 0.000 0.851 108 A CB 0.635 19.619 19.000 -0.027 0.000 1.165 108 A HN 0.812 nan 8.150 nan 0.000 0.513 109 E N 2.129 122.320 120.200 -0.014 0.000 2.285 109 E HA 0.278 4.629 4.350 0.002 0.000 0.194 109 E C 0.619 177.208 176.600 -0.018 0.000 0.997 109 E CA 0.962 57.357 56.400 -0.008 0.000 0.845 109 E CB 0.094 29.797 29.700 0.005 0.000 0.782 109 E HN 0.642 nan 8.360 nan 0.000 0.491 110 A N 1.410 124.206 122.820 -0.041 0.000 2.469 110 A HA 0.677 4.998 4.320 0.002 0.000 0.299 110 A C -0.591 176.947 177.584 -0.076 0.000 1.098 110 A CA -1.047 50.952 52.037 -0.064 0.000 0.737 110 A CB 1.202 20.141 19.000 -0.102 0.000 1.312 110 A HN 0.342 nan 8.150 nan 0.000 0.414 111 I N -2.256 118.262 120.570 -0.087 0.000 2.892 111 I HA 0.969 5.141 4.170 0.002 0.000 0.306 111 I C -0.278 175.776 176.117 -0.105 0.000 1.078 111 I CA -1.111 60.139 61.300 -0.083 0.000 1.032 111 I CB 2.289 40.240 38.000 -0.080 0.000 1.229 111 I HN 0.906 nan 8.210 nan 0.000 0.435 112 A N 2.210 124.972 122.820 -0.097 0.000 2.539 112 A HA 0.908 5.229 4.320 0.002 0.000 0.296 112 A C -1.384 176.130 177.584 -0.117 0.000 1.073 112 A CA -0.460 51.492 52.037 -0.141 0.000 0.700 112 A CB 1.336 20.273 19.000 -0.106 0.000 1.296 112 A HN 1.135 nan 8.150 nan 0.000 0.405 113 H N -1.844 117.143 119.070 -0.137 0.000 2.985 113 H HA 0.696 5.253 4.556 0.002 0.000 0.360 113 H C 0.180 175.477 175.328 -0.050 0.000 1.221 113 H CA -0.312 55.616 56.048 -0.199 0.000 1.121 113 H CB 1.412 30.904 29.762 -0.450 0.000 1.854 113 H HN 0.767 nan 8.280 nan 0.000 0.551 114 G N -0.129 108.810 108.800 0.232 0.000 3.707 114 G HA2 0.491 4.452 3.960 0.002 0.000 0.286 114 G HA3 0.491 4.452 3.960 0.002 0.000 0.286 114 G C 0.132 175.141 174.900 0.181 0.000 1.112 114 G CA 0.039 45.306 45.100 0.279 0.000 0.861 114 G HN 0.874 nan 8.290 nan 0.000 0.534 115 A N 0.771 123.829 122.820 0.398 0.000 2.386 115 A HA 0.613 4.934 4.320 0.002 0.000 0.248 115 A C 1.048 178.534 177.584 -0.163 0.000 1.082 115 A CA 0.348 52.416 52.037 0.052 0.000 0.789 115 A CB 0.247 19.282 19.000 0.059 0.000 1.025 115 A HN 0.570 nan 8.150 nan 0.000 0.490 116 T N -0.904 113.393 114.554 -0.427 0.000 2.824 116 T HA 0.467 4.818 4.350 0.002 0.000 0.277 116 T C 1.212 175.850 174.700 -0.104 0.000 0.975 116 T CA 0.064 61.915 62.100 -0.415 0.000 0.966 116 T CB 1.162 69.683 68.868 -0.579 0.000 1.054 116 T HN 0.980 nan 8.240 nan 0.000 0.533 117 G N -0.370 108.422 108.800 -0.014 0.000 2.744 117 G HA2 0.021 3.982 3.960 0.002 0.000 0.211 117 G HA3 0.021 3.982 3.960 0.002 0.000 0.211 117 G C 1.228 176.124 174.900 -0.007 0.000 1.143 117 G CA -0.143 44.965 45.100 0.014 0.000 0.788 117 G HN 0.761 nan 8.290 nan 0.000 0.534 118 K N -0.079 120.303 120.400 -0.029 0.000 2.393 118 K HA 0.212 4.533 4.320 0.002 0.000 0.193 118 K C 1.392 177.971 176.600 -0.035 0.000 1.026 118 K CA 0.160 56.434 56.287 -0.023 0.000 1.064 118 K CB 0.794 33.284 32.500 -0.016 0.000 0.833 118 K HN 0.245 nan 8.250 nan 0.000 0.521 119 G N -0.090 108.671 108.800 -0.065 0.000 2.887 119 G HA2 0.089 4.050 3.960 0.002 0.000 0.277 119 G HA3 0.089 4.050 3.960 0.002 0.000 0.277 119 G C 0.059 174.914 174.900 -0.076 0.000 1.346 119 G CA -0.542 44.516 45.100 -0.070 0.000 1.058 119 G HN -0.063 nan 8.290 nan 0.000 0.535 120 N N -0.146 118.484 118.700 -0.117 0.000 2.368 120 N HA -0.052 4.689 4.740 0.002 0.000 0.176 120 N C 1.270 176.638 175.510 -0.236 0.000 1.021 120 N CA 0.460 53.412 53.050 -0.164 0.000 0.888 120 N CB 0.221 38.507 38.487 -0.336 0.000 0.995 120 N HN 0.406 nan 8.380 nan 0.000 0.437 121 D N 2.057 122.284 120.400 -0.288 0.000 2.149 121 D HA -0.191 4.451 4.640 0.002 0.000 0.198 121 D C 2.131 178.145 176.300 -0.476 0.000 0.990 121 D CA 0.946 54.662 54.000 -0.472 0.000 0.839 121 D CB -0.134 40.398 40.800 -0.445 0.000 0.948 121 D HN 0.568 nan 8.370 nan 0.000 0.460 122 Q N 0.653 120.310 119.800 -0.238 0.000 2.096 122 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 122 Q C 2.203 178.157 176.000 -0.075 0.000 0.982 122 Q CA 1.521 57.252 55.803 -0.121 0.000 0.850 122 Q CB -0.580 28.200 28.738 0.071 0.000 0.901 122 Q HN 0.144 nan 8.270 nan 0.000 0.422 123 V N 1.284 121.151 119.914 -0.078 0.000 2.358 123 V HA -0.229 3.892 4.120 0.002 0.000 0.246 123 V C 2.472 178.501 176.094 -0.108 0.000 1.047 123 V CA 2.173 64.451 62.300 -0.036 0.000 1.035 123 V CB -0.714 31.135 31.823 0.042 0.000 0.658 123 V HN 0.328 nan 8.190 nan 0.000 0.452 124 R N -0.443 119.920 120.500 -0.228 0.000 2.070 124 R HA -0.108 4.233 4.340 0.002 0.000 0.233 124 R C 2.320 178.522 176.300 -0.163 0.000 1.137 124 R CA 2.007 57.949 56.100 -0.264 0.000 0.945 124 R CB -0.590 29.453 30.300 -0.427 0.000 0.845 124 R HN 0.450 nan 8.270 nan 0.000 0.430 125 F N 1.047 120.896 119.950 -0.168 0.000 2.095 125 F HA -0.226 4.302 4.527 0.002 0.000 0.298 125 F C 2.424 178.161 175.800 -0.105 0.000 1.104 125 F CA 1.202 59.107 58.000 -0.158 0.000 1.232 125 F CB -0.084 38.708 39.000 -0.346 0.000 0.987 125 F HN 0.133 nan 8.300 nan 0.000 0.475 126 E N 0.338 120.596 120.200 0.097 0.000 2.072 126 E HA -0.156 4.195 4.350 0.002 0.000 0.190 126 E C 2.264 178.884 176.600 0.032 0.000 0.982 126 E CA 0.860 57.254 56.400 -0.009 0.000 0.803 126 E CB -0.204 29.565 29.700 0.114 0.000 0.755 126 E HN 0.421 nan 8.360 nan 0.000 0.453 127 L N 0.671 121.947 121.223 0.089 0.000 2.083 127 L HA -0.175 4.166 4.340 0.002 0.000 0.209 127 L C 2.862 179.821 176.870 0.148 0.000 1.083 127 L CA 1.506 56.416 54.840 0.115 0.000 0.752 127 L CB -0.564 41.440 42.059 -0.093 0.000 0.899 127 L HN 0.271 nan 8.230 nan 0.000 0.433 128 T N -0.943 113.701 114.554 0.151 0.000 2.857 128 T HA -0.072 4.279 4.350 0.002 0.000 0.266 128 T C 1.896 176.663 174.700 0.111 0.000 1.048 128 T CA 1.115 63.363 62.100 0.248 0.000 1.139 128 T CB 0.052 69.162 68.868 0.403 0.000 0.874 128 T HN 0.339 nan 8.240 nan 0.000 0.455 129 A N 0.158 122.987 122.820 0.015 0.000 1.858 129 A HA 0.006 4.327 4.320 0.002 0.000 0.216 129 A C 2.130 179.652 177.584 -0.104 0.000 1.190 129 A CA 1.698 53.667 52.037 -0.112 0.000 0.617 129 A CB -1.303 17.536 19.000 -0.268 0.000 0.827 129 A HN 0.728 nan 8.150 nan 0.000 0.443 130 Y N -0.341 119.999 120.300 0.067 0.000 2.242 130 Y HA -0.063 4.488 4.550 0.002 0.000 0.291 130 Y C 2.894 178.825 175.900 0.051 0.000 1.137 130 Y CA 0.578 58.710 58.100 0.054 0.000 1.181 130 Y CB -0.214 38.283 38.460 0.061 0.000 0.989 130 Y HN 0.359 nan 8.280 nan 0.000 0.527 131 A N 0.039 122.985 122.820 0.210 0.000 1.969 131 A HA -0.119 4.203 4.320 0.002 0.000 0.218 131 A C 2.086 179.710 177.584 0.068 0.000 1.169 131 A CA 1.352 53.481 52.037 0.154 0.000 0.635 131 A CB -0.783 18.334 19.000 0.195 0.000 0.810 131 A HN 0.488 nan 8.150 nan 0.000 0.445 132 L N -2.070 119.158 121.223 0.007 0.000 2.249 132 L HA 0.138 4.479 4.340 0.002 0.000 0.207 132 L C 1.162 178.014 176.870 -0.029 0.000 1.090 132 L CA 0.782 55.578 54.840 -0.072 0.000 0.802 132 L CB 0.070 42.027 42.059 -0.169 0.000 0.947 132 L HN 0.244 nan 8.230 nan 0.000 0.453 133 K N 0.354 120.760 120.400 0.011 0.000 2.764 133 K HA 0.197 4.518 4.320 0.002 0.000 0.239 133 K C -2.071 174.585 176.600 0.094 0.000 1.048 133 K CA -1.333 54.970 56.287 0.027 0.000 1.057 133 K CB 1.800 34.298 32.500 -0.004 0.000 1.251 133 K HN -0.273 nan 8.250 nan 0.000 0.524 134 P HA -0.192 nan 4.420 nan 0.000 0.217 134 P C 0.331 177.727 177.300 0.159 0.000 1.148 134 P CA 1.386 64.577 63.100 0.152 0.000 0.828 134 P CB 0.237 31.989 31.700 0.087 0.000 0.783 135 D N -1.245 119.218 120.400 0.106 0.000 2.340 135 D HA 0.025 4.666 4.640 0.002 0.000 0.220 135 D C 0.878 177.239 176.300 0.102 0.000 1.039 135 D CA -0.608 53.447 54.000 0.091 0.000 0.866 135 D CB -0.899 39.933 40.800 0.053 0.000 0.913 135 D HN 0.157 nan 8.370 nan 0.000 0.523 136 I N 0.760 121.400 120.570 0.115 0.000 2.754 136 I HA 0.140 4.311 4.170 0.002 0.000 0.285 136 I C -0.164 176.022 176.117 0.115 0.000 1.166 136 I CA -0.303 61.037 61.300 0.067 0.000 1.417 136 I CB 0.542 38.539 38.000 -0.005 0.000 1.382 136 I HN -0.311 nan 8.210 nan 0.000 0.588 137 K N 5.335 125.769 120.400 0.056 0.000 2.182 137 K HA 0.637 4.958 4.320 0.002 0.000 0.262 137 K C -1.299 175.302 176.600 0.002 0.000 0.957 137 K CA -0.444 55.887 56.287 0.074 0.000 0.842 137 K CB 1.773 34.301 32.500 0.047 0.000 1.099 137 K HN 0.347 nan 8.250 nan 0.000 0.438 138 V N 4.233 124.163 119.914 0.026 0.000 2.495 138 V HA 0.518 4.639 4.120 0.002 0.000 0.298 138 V C -0.310 175.759 176.094 -0.042 0.000 1.031 138 V CA -0.829 61.445 62.300 -0.043 0.000 0.871 138 V CB 1.423 33.207 31.823 -0.066 0.000 0.988 138 V HN 0.600 nan 8.190 nan 0.000 0.432 139 I N 3.569 124.064 120.570 -0.125 0.000 2.406 139 I HA 0.705 4.876 4.170 0.002 0.000 0.290 139 I C 0.160 176.120 176.117 -0.262 0.000 0.999 139 I CA -0.578 60.641 61.300 -0.135 0.000 1.124 139 I CB 1.925 39.807 38.000 -0.196 0.000 1.289 139 I HN 0.687 nan 8.210 nan 0.000 0.441 140 A N 7.769 130.429 122.820 -0.266 0.000 2.664 140 A HA 0.565 4.886 4.320 0.002 0.000 0.338 140 A C -1.986 175.338 177.584 -0.432 0.000 1.280 140 A CA -1.426 50.343 52.037 -0.447 0.000 0.809 140 A CB 0.207 19.002 19.000 -0.342 0.000 1.114 140 A HN 0.470 nan 8.150 nan 0.000 0.479 141 P HA -0.216 nan 4.420 nan 0.000 0.218 141 P C 0.791 177.056 177.300 -1.726 0.000 1.152 141 P CA 1.566 63.907 63.100 -1.264 0.000 0.857 141 P CB 0.036 30.930 31.700 -1.345 0.000 0.787 142 W N -0.418 120.037 121.300 -1.409 0.000 2.392 142 W HA -0.079 4.582 4.660 0.002 0.000 0.279 142 W C 2.323 178.424 176.519 -0.696 0.000 1.225 142 W CA 1.086 57.707 57.345 -1.206 0.000 1.233 142 W CB -0.587 28.549 29.460 -0.541 0.000 1.122 142 W HN -0.068 nan 8.180 nan 0.000 0.561 143 R N -0.228 120.101 120.500 -0.285 0.000 2.276 143 R HA 0.028 4.369 4.340 0.002 0.000 0.196 143 R C 1.261 177.486 176.300 -0.125 0.000 0.961 143 R CA 0.788 56.814 56.100 -0.124 0.000 1.024 143 R CB 0.002 30.274 30.300 -0.047 0.000 0.940 143 R HN 0.333 nan 8.270 nan 0.000 0.480 144 E N -0.311 119.743 120.200 -0.243 0.000 2.372 144 E HA -0.006 4.345 4.350 0.002 0.000 0.201 144 E C 0.084 176.733 176.600 0.082 0.000 0.938 144 E CA -0.175 56.204 56.400 -0.036 0.000 0.944 144 E CB 0.091 29.866 29.700 0.125 0.000 0.937 144 E HN 0.134 nan 8.360 nan 0.000 0.495 145 W N 0.812 121.987 121.300 -0.208 0.000 1.966 145 W HA 0.357 5.018 4.660 0.002 0.000 0.367 145 W C 0.747 177.131 176.519 -0.224 0.000 1.451 145 W CA -0.920 56.294 57.345 -0.220 0.000 1.538 145 W CB -0.166 28.904 29.460 -0.650 0.000 1.251 145 W HN -0.359 nan 8.180 nan 0.000 0.671 146 S N -0.071 115.593 115.700 -0.060 0.000 2.517 146 S HA 0.168 4.639 4.470 0.002 0.000 0.214 146 S C 0.241 174.691 174.600 -0.251 0.000 0.991 146 S CA -0.535 57.575 58.200 -0.150 0.000 0.906 146 S CB -0.571 62.522 63.200 -0.178 0.000 0.789 146 S HN 0.292 nan 8.310 nan 0.000 0.513 147 F N 2.989 122.695 119.950 -0.406 0.000 2.548 147 F HA -0.083 4.445 4.527 0.002 0.000 0.403 147 F C 1.705 177.380 175.800 -0.209 0.000 1.004 147 F CA 0.279 57.993 58.000 -0.477 0.000 1.177 147 F CB 0.268 38.680 39.000 -0.980 0.000 0.974 147 F HN 0.179 nan 8.300 nan 0.000 0.541 148 Q N 2.184 122.019 119.800 0.059 0.000 2.378 148 Q HA 0.231 4.572 4.340 0.002 0.000 0.216 148 Q C 0.938 176.976 176.000 0.064 0.000 0.892 148 Q CA 0.210 56.052 55.803 0.065 0.000 0.931 148 Q CB 0.976 29.741 28.738 0.045 0.000 1.086 148 Q HN 0.847 nan 8.270 nan 0.000 0.528 149 G N -0.688 108.134 108.800 0.037 0.000 2.695 149 G HA2 0.296 4.257 3.960 0.002 0.000 0.290 149 G HA3 0.296 4.257 3.960 0.002 0.000 0.290 149 G C -0.477 174.397 174.900 -0.042 0.000 1.410 149 G CA -0.603 44.508 45.100 0.018 0.000 0.844 149 G HN -0.128 nan 8.290 nan 0.000 0.478 150 R N 0.076 120.561 120.500 -0.024 0.000 2.083 150 R HA -0.066 4.275 4.340 0.002 0.000 0.237 150 R C 2.395 178.638 176.300 -0.094 0.000 1.137 150 R CA 2.073 58.139 56.100 -0.056 0.000 0.951 150 R CB -0.361 29.931 30.300 -0.013 0.000 0.851 150 R HN 0.453 nan 8.270 nan 0.000 0.434 151 K N 0.682 121.051 120.400 -0.052 0.000 2.020 151 K HA -0.145 4.176 4.320 0.002 0.000 0.212 151 K C 2.039 178.607 176.600 -0.054 0.000 1.050 151 K CA 2.142 58.403 56.287 -0.042 0.000 0.929 151 K CB -0.426 32.064 32.500 -0.016 0.000 0.714 151 K HN 0.361 nan 8.250 nan 0.000 0.443 152 E N 0.214 120.389 120.200 -0.043 0.000 2.130 152 E HA -0.186 4.165 4.350 0.002 0.000 0.196 152 E C 2.025 178.550 176.600 -0.126 0.000 0.998 152 E CA 1.496 57.896 56.400 -0.001 0.000 0.806 152 E CB -0.183 29.564 29.700 0.079 0.000 0.738 152 E HN 0.304 nan 8.360 nan 0.000 0.459 153 M N -0.206 119.161 119.600 -0.388 0.000 2.156 153 M HA -0.138 4.343 4.480 0.002 0.000 0.264 153 M C 2.098 178.202 176.300 -0.327 0.000 1.067 153 M CA 0.974 55.831 55.300 -0.739 0.000 1.131 153 M CB -0.125 31.998 32.600 -0.797 0.000 1.368 153 M HN 0.099 nan 8.290 nan 0.000 0.416 154 I N 0.746 121.210 120.570 -0.176 0.000 2.286 154 I HA -0.210 3.961 4.170 0.002 0.000 0.248 154 I C 2.644 178.742 176.117 -0.032 0.000 1.115 154 I CA 1.471 62.720 61.300 -0.085 0.000 1.392 154 I CB -0.909 37.057 38.000 -0.056 0.000 1.065 154 I HN 0.192 nan 8.210 nan 0.000 0.418 155 A N -0.707 122.108 122.820 -0.008 0.000 1.898 155 A HA -0.274 4.047 4.320 0.002 0.000 0.216 155 A C 2.399 180.046 177.584 0.104 0.000 1.181 155 A CA 1.508 53.571 52.037 0.043 0.000 0.620 155 A CB -1.186 17.849 19.000 0.059 0.000 0.819 155 A HN 0.502 nan 8.150 nan 0.000 0.442 156 Y N 0.742 121.042 120.300 0.000 0.000 2.274 156 Y HA -0.098 4.453 4.550 0.002 0.000 0.290 156 Y C 2.532 178.501 175.900 0.115 0.000 1.145 156 Y CA 0.990 59.151 58.100 0.100 0.000 1.203 156 Y CB -0.358 38.139 38.460 0.062 0.000 0.984 156 Y HN 0.322 nan 8.280 nan 0.000 0.533 157 A N 0.233 123.084 122.820 0.052 0.000 1.873 157 A HA -0.182 4.139 4.320 0.002 0.000 0.215 157 A C 2.090 179.678 177.584 0.006 0.000 1.186 157 A CA 1.845 53.882 52.037 0.000 0.000 0.616 157 A CB -0.670 18.332 19.000 0.002 0.000 0.823 157 A HN 0.607 nan 8.150 nan 0.000 0.442 158 E N -0.143 120.062 120.200 0.009 0.000 2.031 158 E HA -0.117 4.234 4.350 0.002 0.000 0.193 158 E C 2.322 178.909 176.600 -0.023 0.000 0.994 158 E CA 0.934 57.332 56.400 -0.003 0.000 0.800 158 E CB -0.377 29.321 29.700 -0.003 0.000 0.752 158 E HN 0.585 nan 8.360 nan 0.000 0.447 159 A N 1.273 124.080 122.820 -0.021 0.000 1.997 159 A HA -0.234 4.087 4.320 0.002 0.000 0.221 159 A C 1.348 178.762 177.584 -0.284 0.000 1.172 159 A CA 2.005 53.969 52.037 -0.122 0.000 0.645 159 A CB -0.711 18.230 19.000 -0.098 0.000 0.813 159 A HN 0.293 nan 8.150 nan 0.000 0.454 160 H N -1.726 117.216 119.070 -0.214 0.000 2.594 160 H HA 0.423 4.980 4.556 0.002 0.000 0.279 160 H C 1.151 176.415 175.328 -0.106 0.000 1.042 160 H CA -0.035 55.902 56.048 -0.184 0.000 1.177 160 H CB -0.037 29.560 29.762 -0.276 0.000 1.524 160 H HN 0.608 nan 8.280 nan 0.000 0.537 161 G N 1.532 110.335 108.800 0.005 0.000 2.374 161 G HA2 -0.263 3.698 3.960 0.002 0.000 0.289 161 G HA3 -0.263 3.698 3.960 0.002 0.000 0.289 161 G C -0.333 174.578 174.900 0.019 0.000 1.004 161 G CA 0.056 45.157 45.100 0.002 0.000 1.292 161 G HN 0.398 nan 8.290 nan 0.000 0.502 162 I N 1.581 122.164 120.570 0.021 0.000 2.436 162 I HA 0.270 4.441 4.170 0.002 0.000 0.289 162 I C -1.895 174.234 176.117 0.021 0.000 1.010 162 I CA -2.530 58.788 61.300 0.030 0.000 1.098 162 I CB 2.197 40.221 38.000 0.041 0.000 1.266 162 I HN 0.008 nan 8.210 nan 0.000 0.434 163 P HA -0.039 nan 4.420 nan 0.000 0.264 163 P C -0.946 176.359 177.300 0.009 0.000 1.173 163 P CA 0.091 63.199 63.100 0.014 0.000 0.761 163 P CB 0.338 32.049 31.700 0.019 0.000 0.794 164 V N 0.937 120.852 119.914 0.000 0.000 2.962 164 V HA 0.666 4.787 4.120 0.002 0.000 0.313 164 V C -2.084 174.004 176.094 -0.011 0.000 1.099 164 V CA -2.108 60.188 62.300 -0.007 0.000 0.971 164 V CB 0.137 31.953 31.823 -0.012 0.000 1.028 164 V HN 0.392 nan 8.190 nan 0.000 0.430 172 Y N -1.793 118.494 120.300 -0.022 0.000 2.702 172 Y HA 0.710 5.261 4.550 0.002 0.000 0.336 172 Y C -0.831 175.049 175.900 -0.034 0.000 1.203 172 Y CA -1.318 56.767 58.100 -0.026 0.000 1.072 172 Y CB 0.211 38.658 38.460 -0.020 0.000 1.327 172 Y HN -0.078 nan 8.280 nan 0.000 0.456 173 S N 2.542 118.361 115.700 0.198 0.000 2.608 173 S HA 0.918 5.389 4.470 0.002 0.000 0.291 173 S C -0.676 173.937 174.600 0.021 0.000 1.146 173 S CA -0.539 57.702 58.200 0.067 0.000 1.043 173 S CB 0.374 63.568 63.200 -0.011 0.000 1.037 173 S HN 0.886 nan 8.310 nan 0.000 0.520 174 M N 1.950 121.499 119.600 -0.084 0.000 2.520 174 M HA 0.628 5.109 4.480 0.002 0.000 0.280 174 M C -2.116 174.042 176.300 -0.236 0.000 1.232 174 M CA -0.908 54.222 55.300 -0.283 0.000 0.892 174 M CB 2.003 34.320 32.600 -0.473 0.000 1.728 174 M HN 0.500 nan 8.290 nan 0.000 0.475 175 D N 1.440 121.668 120.400 -0.287 0.000 2.757 175 D HA 0.783 5.425 4.640 0.002 0.000 0.249 175 D C -1.823 174.361 176.300 -0.193 0.000 1.168 175 D CA 0.051 53.950 54.000 -0.168 0.000 0.870 175 D CB 2.262 43.024 40.800 -0.064 0.000 1.411 175 D HN 0.961 nan 8.370 nan 0.000 0.525 176 A N 3.340 126.085 122.820 -0.124 0.000 2.356 176 A HA 0.775 5.096 4.320 0.002 0.000 0.310 176 A C -0.699 176.880 177.584 -0.008 0.000 1.075 176 A CA -0.732 51.261 52.037 -0.074 0.000 0.746 176 A CB 0.955 19.901 19.000 -0.090 0.000 1.221 176 A HN 0.705 nan 8.150 nan 0.000 0.443 177 N N 0.464 119.213 118.700 0.082 0.000 3.204 177 N HA 0.303 5.044 4.740 0.002 0.000 0.285 177 N C 0.192 175.798 175.510 0.160 0.000 1.536 177 N CA -0.863 52.221 53.050 0.057 0.000 0.832 177 N CB 0.351 38.810 38.487 -0.046 0.000 1.645 177 N HN 0.297 nan 8.380 nan 0.000 0.586 178 L N -0.449 120.896 121.223 0.203 0.000 2.189 178 L HA -0.012 4.329 4.340 0.002 0.000 0.214 178 L C 1.625 178.631 176.870 0.227 0.000 1.097 178 L CA 1.183 56.158 54.840 0.224 0.000 0.764 178 L CB -0.245 41.974 42.059 0.266 0.000 0.900 178 L HN 0.583 nan 8.230 nan 0.000 0.436 179 L N -1.538 119.866 121.223 0.301 0.000 2.162 179 L HA -0.022 4.319 4.340 0.002 0.000 0.205 179 L C 0.730 177.756 176.870 0.261 0.000 1.086 179 L CA 0.360 55.313 54.840 0.188 0.000 0.778 179 L CB 0.060 42.176 42.059 0.095 0.000 0.928 179 L HN 0.521 nan 8.230 nan 0.000 0.446 180 H N -2.513 116.650 119.070 0.155 0.000 2.849 180 H HA 0.390 4.947 4.556 0.002 0.000 0.271 180 H C -1.482 173.930 175.328 0.140 0.000 1.461 180 H CA -1.345 54.804 56.048 0.169 0.000 1.146 180 H CB 0.737 30.635 29.762 0.225 0.000 1.834 180 H HN -0.120 nan 8.280 nan 0.000 0.555 181 I N 1.971 122.457 120.570 -0.139 0.000 2.534 181 I HA 0.402 4.573 4.170 0.002 0.000 0.288 181 I C -0.451 175.339 176.117 -0.545 0.000 1.077 181 I CA -0.648 60.439 61.300 -0.354 0.000 1.051 181 I CB 2.069 39.999 38.000 -0.117 0.000 1.234 181 I HN 0.754 nan 8.210 nan 0.000 0.425 182 S N 4.872 120.111 115.700 -0.768 0.000 2.568 182 S HA 0.793 5.264 4.470 0.002 0.000 0.302 182 S C -1.251 172.870 174.600 -0.798 0.000 1.082 182 S CA -0.698 57.148 58.200 -0.589 0.000 1.009 182 S CB 1.736 64.793 63.200 -0.239 0.000 1.069 182 S HN 0.394 nan 8.310 nan 0.000 0.500 183 Y N 0.218 120.210 120.300 -0.513 0.000 2.457 183 Y HA 0.674 5.225 4.550 0.002 0.000 0.343 183 Y C -0.031 175.627 175.900 -0.403 0.000 0.994 183 Y CA -0.737 57.098 58.100 -0.441 0.000 1.031 183 Y CB 1.966 40.040 38.460 -0.644 0.000 1.246 183 Y HN 1.002 nan 8.280 nan 0.000 0.449 184 E N 0.866 121.006 120.200 -0.100 0.000 2.396 184 E HA 0.646 4.997 4.350 0.002 0.000 0.280 184 E C -0.325 176.279 176.600 0.006 0.000 1.065 184 E CA -0.824 55.530 56.400 -0.076 0.000 0.831 184 E CB 1.966 31.610 29.700 -0.094 0.000 1.272 184 E HN 1.072 nan 8.360 nan 0.000 0.443 185 G N 0.144 108.952 108.800 0.013 0.000 2.660 185 G HA2 0.265 4.226 3.960 0.002 0.000 0.247 185 G HA3 0.265 4.226 3.960 0.002 0.000 0.247 185 G C 0.725 175.665 174.900 0.067 0.000 1.328 185 G CA 0.461 45.582 45.100 0.034 0.000 0.884 185 G HN 1.893 nan 8.290 nan 0.000 0.531 186 G N -1.758 107.075 108.800 0.055 0.000 2.634 186 G HA2 -0.103 3.858 3.960 0.002 0.000 0.309 186 G HA3 -0.103 3.858 3.960 0.002 0.000 0.309 186 G C 1.474 176.408 174.900 0.057 0.000 1.265 186 G CA 2.330 47.462 45.100 0.054 0.000 0.998 186 G HN 2.072 nan 8.290 nan 0.000 0.551 187 V N 0.593 120.552 119.914 0.075 0.000 2.720 187 V HA -0.089 4.032 4.120 0.002 0.000 0.256 187 V C 2.828 178.943 176.094 0.036 0.000 1.082 187 V CA 2.075 64.408 62.300 0.056 0.000 1.101 187 V CB -0.383 31.479 31.823 0.065 0.000 0.693 187 V HN 0.465 nan 8.190 nan 0.000 0.479 188 L N -0.259 120.984 121.223 0.034 0.000 2.376 188 L HA -0.023 4.318 4.340 0.002 0.000 0.219 188 L C 2.232 179.105 176.870 0.004 0.000 1.133 188 L CA 1.237 56.069 54.840 -0.014 0.000 0.816 188 L CB -1.036 40.991 42.059 -0.053 0.000 0.933 188 L HN 0.419 nan 8.230 nan 0.000 0.449 189 E N -0.773 119.442 120.200 0.024 0.000 2.333 189 E HA -0.172 4.179 4.350 0.002 0.000 0.198 189 E C 0.379 177.004 176.600 0.043 0.000 1.007 189 E CA 0.460 56.879 56.400 0.032 0.000 0.845 189 E CB -0.017 29.704 29.700 0.034 0.000 0.766 189 E HN 0.310 nan 8.360 nan 0.000 0.507 190 D N 0.758 121.187 120.400 0.048 0.000 2.456 190 D HA 0.028 4.669 4.640 0.002 0.000 0.219 190 D C -1.568 174.786 176.300 0.089 0.000 1.126 190 D CA -2.604 51.442 54.000 0.076 0.000 0.890 190 D CB 1.038 41.890 40.800 0.087 0.000 1.025 190 D HN -0.110 nan 8.370 nan 0.000 0.511 191 P HA -0.115 nan 4.420 nan 0.000 0.226 191 P C 1.018 178.422 177.300 0.174 0.000 1.146 191 P CA 0.587 63.751 63.100 0.107 0.000 0.773 191 P CB -0.001 31.763 31.700 0.107 0.000 0.772 192 W N 0.631 121.926 121.300 -0.009 0.000 3.211 192 W HA 0.398 5.059 4.660 0.002 0.000 0.292 192 W C -0.449 176.061 176.519 -0.014 0.000 1.268 192 W CA 0.016 57.355 57.345 -0.010 0.000 1.702 192 W CB 0.510 29.967 29.460 -0.005 0.000 1.092 192 W HN -0.178 nan 8.180 nan 0.000 0.643 193 A N 2.227 125.062 122.820 0.025 0.000 2.276 193 A HA 0.222 4.543 4.320 0.002 0.000 0.300 193 A C -0.096 177.414 177.584 -0.123 0.000 1.235 193 A CA -0.356 51.641 52.037 -0.066 0.000 0.867 193 A CB 0.251 19.256 19.000 0.009 0.000 1.137 193 A HN 0.392 nan 8.150 nan 0.000 0.527 194 E N 3.665 123.757 120.200 -0.180 0.000 2.398 194 E HA 0.264 4.615 4.350 0.002 0.000 0.263 194 E C -2.132 174.389 176.600 -0.132 0.000 1.046 194 E CA -1.260 55.043 56.400 -0.162 0.000 0.908 194 E CB 0.293 29.892 29.700 -0.169 0.000 0.963 194 E HN 0.423 nan 8.360 nan 0.000 0.431 195 P HA 0.055 nan 4.420 nan 0.000 0.268 195 P C -2.415 174.778 177.300 -0.178 0.000 1.208 195 P CA -0.720 62.251 63.100 -0.216 0.000 0.777 195 P CB -0.003 31.498 31.700 -0.332 0.000 0.875 196 P HA 0.092 nan 4.420 nan 0.000 0.271 196 P C -0.546 176.685 177.300 -0.115 0.000 1.216 196 P CA -0.064 62.975 63.100 -0.103 0.000 0.776 196 P CB 0.715 32.398 31.700 -0.029 0.000 0.881 197 K N 1.213 121.577 120.400 -0.060 0.000 2.485 197 K HA 0.221 4.542 4.320 0.002 0.000 0.277 197 K C 1.282 177.861 176.600 -0.033 0.000 0.990 197 K CA 0.926 57.191 56.287 -0.037 0.000 0.994 197 K CB -0.363 32.125 32.500 -0.021 0.000 0.906 197 K HN 0.847 nan 8.250 nan 0.000 0.488 198 G N 2.316 111.107 108.800 -0.015 0.000 2.148 198 G HA2 -0.322 3.639 3.960 0.002 0.000 0.254 198 G HA3 -0.322 3.639 3.960 0.002 0.000 0.254 198 G C 0.573 175.447 174.900 -0.044 0.000 0.981 198 G CA 0.613 45.711 45.100 -0.005 0.000 0.670 198 G HN 0.706 nan 8.290 nan 0.000 0.528 199 M N -0.704 118.781 119.600 -0.191 0.000 2.160 199 M HA 0.340 4.821 4.480 0.002 0.000 0.264 199 M C 1.188 177.178 176.300 -0.518 0.000 1.073 199 M CA 0.709 55.751 55.300 -0.430 0.000 1.142 199 M CB 0.054 32.116 32.600 -0.896 0.000 1.358 199 M HN 0.141 nan 8.290 nan 0.000 0.422 200 F N 0.911 120.626 119.950 -0.391 0.000 2.629 200 F HA -0.053 4.476 4.527 0.002 0.000 0.369 200 F C 1.477 177.257 175.800 -0.033 0.000 1.125 200 F CA 0.674 58.514 58.000 -0.267 0.000 1.330 200 F CB 0.342 39.225 39.000 -0.195 0.000 1.071 200 F HN 0.127 nan 8.300 nan 0.000 0.595 201 R N 1.364 122.040 120.500 0.295 0.000 2.350 201 R HA 0.171 4.512 4.340 0.002 0.000 0.199 201 R C 1.648 178.046 176.300 0.163 0.000 0.876 201 R CA 0.065 56.288 56.100 0.204 0.000 1.062 201 R CB 0.058 30.481 30.300 0.206 0.000 1.263 201 R HN 0.682 nan 8.270 nan 0.000 0.641 202 M N 1.425 121.142 119.600 0.194 0.000 2.388 202 M HA 0.059 4.540 4.480 0.002 0.000 0.265 202 M C -0.107 176.252 176.300 0.098 0.000 1.088 202 M CA 1.028 56.410 55.300 0.136 0.000 1.134 202 M CB 0.643 33.334 32.600 0.152 0.000 1.384 202 M HN 0.023 nan 8.290 nan 0.000 0.447 203 T N -1.190 113.417 114.554 0.088 0.000 2.807 203 T HA 0.334 4.685 4.350 0.002 0.000 0.279 203 T C -0.566 174.123 174.700 -0.019 0.000 0.993 203 T CA -0.877 61.228 62.100 0.008 0.000 0.970 203 T CB 2.047 70.874 68.868 -0.069 0.000 0.950 203 T HN 0.347 nan 8.240 nan 0.000 0.441 204 Q N 1.513 121.292 119.800 -0.035 0.000 2.421 204 Q HA 0.120 4.461 4.340 0.002 0.000 0.255 204 Q C -0.244 175.706 176.000 -0.084 0.000 1.013 204 Q CA -0.422 55.353 55.803 -0.046 0.000 0.895 204 Q CB 0.537 29.236 28.738 -0.065 0.000 1.271 204 Q HN 0.813 nan 8.270 nan 0.000 0.460 205 D N 3.448 123.806 120.400 -0.070 0.000 2.383 205 D HA 0.085 4.726 4.640 0.002 0.000 0.252 205 D C -1.949 174.285 176.300 -0.110 0.000 1.166 205 D CA -1.612 52.331 54.000 -0.094 0.000 0.879 205 D CB 1.200 41.972 40.800 -0.047 0.000 1.164 205 D HN 0.299 nan 8.370 nan 0.000 0.462 206 P HA -0.208 nan 4.420 nan 0.000 0.217 206 P C 0.649 177.869 177.300 -0.133 0.000 1.162 206 P CA 1.458 64.472 63.100 -0.145 0.000 0.901 206 P CB 0.118 31.724 31.700 -0.156 0.000 0.793 207 E N -0.884 119.253 120.200 -0.105 0.000 2.455 207 E HA -0.163 4.188 4.350 0.002 0.000 0.202 207 E C 1.099 177.656 176.600 -0.071 0.000 1.045 207 E CA 0.863 57.214 56.400 -0.082 0.000 0.872 207 E CB -0.470 29.194 29.700 -0.059 0.000 0.792 207 E HN 0.395 nan 8.360 nan 0.000 0.542 208 E N -0.887 119.267 120.200 -0.077 0.000 2.660 208 E HA 0.262 4.613 4.350 0.002 0.000 0.216 208 E C -0.131 176.420 176.600 -0.081 0.000 0.986 208 E CA -0.054 56.308 56.400 -0.064 0.000 1.037 208 E CB 0.837 30.507 29.700 -0.050 0.000 1.041 208 E HN 0.129 nan 8.360 nan 0.000 0.480 209 A N 2.416 125.171 122.820 -0.108 0.000 2.286 209 A HA 0.509 4.831 4.320 0.002 0.000 0.286 209 A C -2.347 175.174 177.584 -0.105 0.000 1.097 209 A CA -1.317 50.637 52.037 -0.138 0.000 0.821 209 A CB -0.083 18.827 19.000 -0.150 0.000 1.076 209 A HN -0.170 nan 8.150 nan 0.000 0.490 210 P HA -0.069 nan 4.420 nan 0.000 0.266 210 P C -0.095 177.263 177.300 0.096 0.000 1.180 210 P CA 0.405 63.498 63.100 -0.011 0.000 0.765 210 P CB 0.424 32.112 31.700 -0.020 0.000 0.806 211 D N 0.763 121.236 120.400 0.122 0.000 2.323 211 D HA 0.032 4.673 4.640 0.002 0.000 0.209 211 D C 0.539 177.007 176.300 0.280 0.000 0.973 211 D CA 0.685 54.807 54.000 0.203 0.000 0.874 211 D CB 0.350 41.222 40.800 0.119 0.000 0.930 211 D HN 0.358 nan 8.370 nan 0.000 0.521 212 A N 1.772 124.722 122.820 0.217 0.000 2.318 212 A HA 0.535 4.856 4.320 0.002 0.000 0.324 212 A C -2.452 175.263 177.584 0.218 0.000 1.170 212 A CA -1.331 50.803 52.037 0.160 0.000 0.810 212 A CB 1.071 20.136 19.000 0.109 0.000 1.198 212 A HN -0.183 nan 8.150 nan 0.000 0.484 213 P HA 0.199 nan 4.420 nan 0.000 0.269 213 P C -0.414 176.865 177.300 -0.035 0.000 1.217 213 P CA 0.026 63.131 63.100 0.009 0.000 0.783 213 P CB 0.573 32.121 31.700 -0.254 0.000 0.898 214 E N 1.082 121.167 120.200 -0.192 0.000 2.238 214 E HA 0.338 4.689 4.350 0.002 0.000 0.267 214 E C -1.362 175.097 176.600 -0.235 0.000 0.887 214 E CA -0.693 55.649 56.400 -0.097 0.000 0.769 214 E CB 0.775 30.458 29.700 -0.027 0.000 1.187 214 E HN 0.294 nan 8.360 nan 0.000 0.416 215 Y N 1.677 121.967 120.300 -0.016 0.000 2.387 215 Y HA 0.537 5.088 4.550 0.002 0.000 0.336 215 Y C -0.246 175.656 175.900 0.003 0.000 1.067 215 Y CA -0.595 57.499 58.100 -0.010 0.000 1.114 215 Y CB 2.031 40.490 38.460 -0.003 0.000 1.208 215 Y HN 0.284 nan 8.280 nan 0.000 0.458 216 V N 3.263 123.267 119.914 0.149 0.000 2.925 216 V HA 0.538 4.659 4.120 0.002 0.000 0.311 216 V C -1.367 174.790 176.094 0.105 0.000 1.104 216 V CA -0.591 61.770 62.300 0.103 0.000 0.954 216 V CB 2.199 34.060 31.823 0.064 0.000 1.022 216 V HN 0.872 nan 8.190 nan 0.000 0.427 217 E N 4.000 124.249 120.200 0.082 0.000 2.222 217 E HA 0.664 5.015 4.350 0.002 0.000 0.267 217 E C -1.627 175.005 176.600 0.053 0.000 0.884 217 E CA -0.704 55.742 56.400 0.075 0.000 0.764 217 E CB 2.633 32.370 29.700 0.062 0.000 1.169 217 E HN 0.500 nan 8.360 nan 0.000 0.413 218 V N 2.350 122.305 119.914 0.068 0.000 2.487 218 V HA 0.236 4.357 4.120 0.002 0.000 0.298 218 V C -0.220 175.887 176.094 0.022 0.000 1.028 218 V CA -0.758 61.542 62.300 0.000 0.000 0.860 218 V CB 1.729 33.542 31.823 -0.016 0.000 0.991 218 V HN 0.665 nan 8.190 nan 0.000 0.427 219 E N 3.511 123.666 120.200 -0.075 0.000 2.197 219 E HA 0.534 4.886 4.350 0.002 0.000 0.281 219 E C -1.766 174.749 176.600 -0.141 0.000 0.995 219 E CA -0.476 55.923 56.400 -0.001 0.000 0.808 219 E CB 1.092 30.797 29.700 0.008 0.000 1.093 219 E HN 0.494 nan 8.360 nan 0.000 0.394 220 F N 4.058 124.012 119.950 0.007 0.000 2.469 220 F HA 0.292 4.820 4.527 0.002 0.000 0.332 220 F C 0.223 176.065 175.800 0.069 0.000 1.103 220 F CA -0.779 57.214 58.000 -0.012 0.000 0.979 220 F CB 1.057 40.008 39.000 -0.080 0.000 1.137 220 F HN 0.570 nan 8.300 nan 0.000 0.463 221 F N 1.787 121.774 119.950 0.063 0.000 2.384 221 F HA 0.285 4.813 4.527 0.002 0.000 0.244 221 F C 0.865 176.683 175.800 0.030 0.000 1.105 221 F CA 0.521 58.541 58.000 0.033 0.000 1.005 221 F CB -0.111 38.893 39.000 0.006 0.000 1.097 221 F HN 0.412 nan 8.300 nan 0.000 0.619 222 E N 0.089 119.972 120.200 -0.529 0.000 2.698 222 E HA 0.362 4.713 4.350 0.002 0.000 0.242 222 E C 0.286 176.760 176.600 -0.210 0.000 1.243 222 E CA 0.377 56.455 56.400 -0.538 0.000 1.483 222 E CB -0.138 29.174 29.700 -0.647 0.000 1.495 222 E HN 0.816 nan 8.360 nan 0.000 0.440 223 G N 1.297 110.030 108.800 -0.112 0.000 2.238 223 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 223 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 223 G C -0.115 174.781 174.900 -0.005 0.000 0.996 223 G CA -0.439 44.617 45.100 -0.074 0.000 0.632 223 G HN 0.370 nan 8.290 nan 0.000 0.503 224 D N 1.775 122.165 120.400 -0.017 0.000 2.342 224 D HA 0.510 5.151 4.640 0.002 0.000 0.243 224 D C -2.632 173.486 176.300 -0.304 0.000 1.019 224 D CA -1.303 52.537 54.000 -0.267 0.000 0.864 224 D CB 2.434 43.073 40.800 -0.268 0.000 1.315 224 D HN 0.120 nan 8.370 nan 0.000 0.468 225 P HA 0.021 nan 4.420 nan 0.000 0.276 225 P C 0.688 177.792 177.300 -0.327 0.000 1.253 225 P CA -0.266 62.312 63.100 -0.871 0.000 0.766 225 P CB 1.160 32.294 31.700 -0.942 0.000 0.845 226 V N 0.414 120.200 119.914 -0.213 0.000 3.605 226 V HA 0.679 4.800 4.120 0.002 0.000 0.284 226 V C 0.434 176.496 176.094 -0.053 0.000 1.386 226 V CA 0.214 62.481 62.300 -0.054 0.000 1.053 226 V CB -0.167 31.655 31.823 -0.002 0.000 0.857 226 V HN 0.621 nan 8.190 nan 0.000 0.436 227 A N -0.389 122.375 122.820 -0.094 0.000 2.604 227 A HA 0.812 5.133 4.320 0.002 0.000 0.295 227 A C -1.350 176.197 177.584 -0.061 0.000 1.067 227 A CA -0.405 51.599 52.037 -0.054 0.000 0.683 227 A CB 2.095 21.075 19.000 -0.034 0.000 1.281 227 A HN 0.471 nan 8.150 nan 0.000 0.407 228 V N 2.442 122.341 119.914 -0.026 0.000 2.531 228 V HA 0.395 4.516 4.120 0.002 0.000 0.301 228 V C -0.070 176.029 176.094 0.009 0.000 1.034 228 V CA -0.756 61.538 62.300 -0.009 0.000 0.865 228 V CB 1.460 33.285 31.823 0.004 0.000 0.995 228 V HN 0.962 nan 8.190 nan 0.000 0.424 229 N N 3.967 122.679 118.700 0.020 0.000 2.716 229 N HA -0.238 4.503 4.740 0.002 0.000 0.250 229 N C 1.240 176.760 175.510 0.017 0.000 1.033 229 N CA 1.524 54.590 53.050 0.026 0.000 0.727 229 N CB -0.938 37.570 38.487 0.035 0.000 0.950 229 N HN 1.560 nan 8.380 nan 0.000 0.541 230 G N -0.535 108.271 108.800 0.010 0.000 2.234 230 G HA2 -0.363 3.598 3.960 0.002 0.000 0.260 230 G HA3 -0.363 3.598 3.960 0.002 0.000 0.260 230 G C -0.168 174.732 174.900 0.000 0.000 0.987 230 G CA 0.663 45.766 45.100 0.005 0.000 0.625 230 G HN 0.675 nan 8.290 nan 0.000 0.532 231 E N 1.348 121.550 120.200 0.002 0.000 2.146 231 E HA 0.443 4.794 4.350 0.002 0.000 0.282 231 E C 0.537 177.134 176.600 -0.004 0.000 0.989 231 E CA -0.937 55.463 56.400 0.001 0.000 0.799 231 E CB 0.367 30.072 29.700 0.007 0.000 1.088 231 E HN 0.217 nan 8.360 nan 0.000 0.397 232 R N 4.267 124.762 120.500 -0.008 0.000 2.489 232 R HA 0.280 4.621 4.340 0.002 0.000 0.287 232 R C -0.308 175.992 176.300 -0.001 0.000 1.053 232 R CA 0.083 56.176 56.100 -0.011 0.000 1.036 232 R CB 0.170 30.458 30.300 -0.019 0.000 0.966 232 R HN 0.548 nan 8.270 nan 0.000 0.432 233 L N 0.952 122.178 121.223 0.006 0.000 2.409 233 L HA 0.303 4.644 4.340 0.002 0.000 0.262 233 L C 0.449 177.339 176.870 0.033 0.000 0.992 233 L CA -0.916 53.935 54.840 0.018 0.000 0.817 233 L CB 2.240 44.310 42.059 0.020 0.000 1.350 233 L HN 0.674 nan 8.230 nan 0.000 0.411 234 S N 0.733 116.449 115.700 0.027 0.000 2.584 234 S HA 0.262 4.733 4.470 0.002 0.000 0.270 234 S C -2.026 172.589 174.600 0.024 0.000 1.346 234 S CA -0.870 57.347 58.200 0.027 0.000 1.018 234 S CB 0.892 64.099 63.200 0.012 0.000 0.899 234 S HN 0.424 nan 8.310 nan 0.000 0.542 235 P HA -0.183 nan 4.420 nan 0.000 0.215 235 P C 1.654 178.861 177.300 -0.155 0.000 1.163 235 P CA 2.343 65.338 63.100 -0.175 0.000 0.894 235 P CB -0.279 31.092 31.700 -0.547 0.000 0.791 236 A N -0.541 122.206 122.820 -0.122 0.000 1.898 236 A HA -0.089 4.232 4.320 0.002 0.000 0.216 236 A C 2.325 179.904 177.584 -0.007 0.000 1.181 236 A CA 2.100 54.102 52.037 -0.058 0.000 0.620 236 A CB -1.621 17.366 19.000 -0.021 0.000 0.819 236 A HN 0.197 nan 8.150 nan 0.000 0.442 237 A N -0.439 122.382 122.820 0.002 0.000 1.902 237 A HA -0.051 4.270 4.320 0.002 0.000 0.217 237 A C 2.215 179.816 177.584 0.028 0.000 1.181 237 A CA 1.506 53.553 52.037 0.018 0.000 0.623 237 A CB -0.590 18.420 19.000 0.017 0.000 0.818 237 A HN 0.574 nan 8.150 nan 0.000 0.443 238 L N -0.846 120.399 121.223 0.036 0.000 2.027 238 L HA -0.087 4.254 4.340 0.002 0.000 0.206 238 L C 2.465 179.371 176.870 0.059 0.000 1.074 238 L CA 1.304 56.175 54.840 0.052 0.000 0.745 238 L CB -0.164 41.946 42.059 0.086 0.000 0.898 238 L HN 0.473 nan 8.230 nan 0.000 0.433 239 L N -0.548 120.713 121.223 0.064 0.000 2.083 239 L HA -0.259 4.082 4.340 0.002 0.000 0.209 239 L C 2.609 179.516 176.870 0.061 0.000 1.083 239 L CA 1.400 56.280 54.840 0.067 0.000 0.752 239 L CB -0.171 41.913 42.059 0.041 0.000 0.899 239 L HN 0.444 nan 8.230 nan 0.000 0.433 240 Q N 0.387 120.217 119.800 0.050 0.000 2.030 240 Q HA -0.293 4.048 4.340 0.002 0.000 0.204 240 Q C 2.168 178.199 176.000 0.052 0.000 0.986 240 Q CA 2.068 57.901 55.803 0.051 0.000 0.843 240 Q CB -0.275 28.488 28.738 0.041 0.000 0.904 240 Q HN 0.202 nan 8.270 nan 0.000 0.420 241 R N 0.033 120.561 120.500 0.046 0.000 2.096 241 R HA -0.093 4.248 4.340 0.002 0.000 0.240 241 R C 2.175 178.508 176.300 0.056 0.000 1.139 241 R CA 1.966 58.094 56.100 0.046 0.000 0.952 241 R CB -0.930 29.394 30.300 0.039 0.000 0.854 241 R HN 0.482 nan 8.270 nan 0.000 0.436 242 L N 0.494 121.752 121.223 0.058 0.000 2.201 242 L HA -0.138 4.203 4.340 0.002 0.000 0.212 242 L C 1.783 178.700 176.870 0.078 0.000 1.105 242 L CA 0.973 55.853 54.840 0.068 0.000 0.775 242 L CB -0.531 41.568 42.059 0.067 0.000 0.913 242 L HN 0.276 nan 8.230 nan 0.000 0.440 243 N N 0.210 118.956 118.700 0.077 0.000 2.171 243 N HA -0.147 4.594 4.740 0.002 0.000 0.184 243 N C 1.714 177.270 175.510 0.075 0.000 1.021 243 N CA 1.090 54.189 53.050 0.082 0.000 0.854 243 N CB -0.032 38.505 38.487 0.083 0.000 0.994 243 N HN 0.407 nan 8.380 nan 0.000 0.426 244 E N 0.831 121.071 120.200 0.067 0.000 2.023 244 E HA -0.104 4.247 4.350 0.002 0.000 0.196 244 E C 2.086 178.730 176.600 0.074 0.000 1.003 244 E CA 0.918 57.354 56.400 0.060 0.000 0.809 244 E CB -0.130 29.601 29.700 0.052 0.000 0.755 244 E HN 0.303 nan 8.360 nan 0.000 0.449 245 I N 0.830 121.455 120.570 0.091 0.000 2.127 245 I HA -0.223 3.948 4.170 0.002 0.000 0.241 245 I C 2.604 178.837 176.117 0.192 0.000 1.075 245 I CA 1.399 62.781 61.300 0.137 0.000 1.334 245 I CB -0.739 37.330 38.000 0.114 0.000 1.040 245 I HN 0.198 nan 8.210 nan 0.000 0.405 246 G N 0.418 109.300 108.800 0.135 0.000 2.418 246 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 246 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 246 G C 1.721 176.691 174.900 0.115 0.000 1.158 246 G CA 0.827 46.005 45.100 0.131 0.000 0.771 246 G HN 0.506 nan 8.290 nan 0.000 0.545 247 G N 0.432 109.280 108.800 0.081 0.000 2.459 247 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 247 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 247 G C 1.783 176.687 174.900 0.007 0.000 1.183 247 G CA 1.077 46.203 45.100 0.044 0.000 0.776 247 G HN 0.459 nan 8.290 nan 0.000 0.552 248 R N -0.319 120.178 120.500 -0.005 0.000 2.154 248 R HA -0.180 4.161 4.340 0.002 0.000 0.248 248 R C 1.925 178.067 176.300 -0.264 0.000 1.155 248 R CA 1.791 57.815 56.100 -0.126 0.000 0.979 248 R CB -0.266 29.945 30.300 -0.148 0.000 0.869 248 R HN 0.561 nan 8.270 nan 0.000 0.452 249 H N -1.991 117.067 119.070 -0.020 0.000 2.551 249 H HA 0.242 4.799 4.556 0.002 0.000 0.271 249 H C 0.817 176.096 175.328 -0.081 0.000 0.984 249 H CA 0.575 56.597 56.048 -0.044 0.000 1.164 249 H CB 1.049 30.798 29.762 -0.021 0.000 1.437 249 H HN 0.478 nan 8.280 nan 0.000 0.550 250 G N 0.865 109.655 108.800 -0.017 0.000 2.221 250 G HA2 -0.286 3.675 3.960 0.002 0.000 0.265 250 G HA3 -0.286 3.675 3.960 0.002 0.000 0.265 250 G C 0.067 174.912 174.900 -0.092 0.000 1.041 250 G CA 0.389 45.436 45.100 -0.089 0.000 0.807 250 G HN 0.262 nan 8.290 nan 0.000 0.502 251 V N -0.369 119.532 119.914 -0.022 0.000 2.834 251 V HA 0.656 4.777 4.120 0.002 0.000 0.301 251 V C 1.720 177.805 176.094 -0.015 0.000 1.066 251 V CA 1.210 63.498 62.300 -0.019 0.000 1.052 251 V CB 1.369 33.207 31.823 0.024 0.000 1.021 251 V HN 2.012 nan 8.190 nan 0.000 0.480 252 G N 3.516 112.315 108.800 -0.002 0.000 2.248 252 G HA2 -0.215 3.746 3.960 0.002 0.000 0.263 252 G HA3 -0.215 3.746 3.960 0.002 0.000 0.263 252 G C -0.014 174.905 174.900 0.031 0.000 1.082 252 G CA -0.171 44.953 45.100 0.040 0.000 0.863 252 G HN 0.636 nan 8.290 nan 0.000 0.495 253 R N -0.779 119.692 120.500 -0.048 0.000 2.338 253 R HA 0.689 5.031 4.340 0.002 0.000 0.317 253 R C -0.512 175.797 176.300 0.014 0.000 0.968 253 R CA -0.642 55.412 56.100 -0.077 0.000 0.849 253 R CB 2.513 32.592 30.300 -0.369 0.000 1.128 253 R HN 0.287 nan 8.270 nan 0.000 0.448 254 V N 2.241 122.232 119.914 0.129 0.000 2.925 254 V HA 0.384 4.505 4.120 0.002 0.000 0.311 254 V C -1.584 174.583 176.094 0.122 0.000 1.104 254 V CA -0.597 61.757 62.300 0.090 0.000 0.954 254 V CB 2.404 34.315 31.823 0.147 0.000 1.022 254 V HN 0.739 nan 8.190 nan 0.000 0.427 255 D N 5.313 125.705 120.400 -0.014 0.000 2.473 255 D HA 0.487 5.128 4.640 0.002 0.000 0.253 255 D C -0.823 175.443 176.300 -0.057 0.000 1.233 255 D CA -0.102 53.890 54.000 -0.014 0.000 0.908 255 D CB 1.354 42.125 40.800 -0.048 0.000 1.170 255 D HN 0.735 nan 8.370 nan 0.000 0.558 256 I N -0.418 120.175 120.570 0.037 0.000 2.969 256 I HA 0.620 4.792 4.170 0.002 0.000 0.307 256 I C -1.279 174.883 176.117 0.074 0.000 1.149 256 I CA -1.033 60.291 61.300 0.040 0.000 1.008 256 I CB 2.405 40.463 38.000 0.097 0.000 1.232 256 I HN -0.078 nan 8.210 nan 0.000 0.435 257 V N 4.209 124.162 119.914 0.065 0.000 2.311 257 V HA 0.273 4.394 4.120 0.002 0.000 0.275 257 V C 0.219 176.362 176.094 0.082 0.000 1.022 257 V CA -0.313 62.031 62.300 0.073 0.000 0.830 257 V CB 0.747 32.609 31.823 0.064 0.000 1.012 257 V HN 0.889 nan 8.190 nan 0.000 0.452 258 E N 4.853 125.119 120.200 0.109 0.000 2.254 258 E HA 0.394 4.745 4.350 0.002 0.000 0.261 258 E C -0.889 175.812 176.600 0.168 0.000 1.051 258 E CA -0.978 55.493 56.400 0.118 0.000 0.902 258 E CB 1.384 31.181 29.700 0.163 0.000 1.168 258 E HN 0.478 nan 8.360 nan 0.000 0.423 259 N N 1.771 120.595 118.700 0.207 0.000 2.457 259 N HA 0.198 4.939 4.740 0.002 0.000 0.250 259 N C -0.541 175.262 175.510 0.487 0.000 0.982 259 N CA -0.357 52.860 53.050 0.278 0.000 0.941 259 N CB 1.357 39.988 38.487 0.239 0.000 1.120 259 N HN 0.308 nan 8.380 nan 0.000 0.505 260 R N 0.679 121.434 120.500 0.426 0.000 2.679 260 R HA 0.097 4.438 4.340 0.002 0.000 0.269 260 R C 1.099 177.703 176.300 0.506 0.000 1.076 260 R CA -0.432 55.966 56.100 0.498 0.000 1.160 260 R CB 0.574 31.030 30.300 0.260 0.000 1.054 260 R HN 0.453 nan 8.270 nan 0.000 0.507 261 F N 1.774 121.883 119.950 0.264 0.000 2.293 261 F HA -0.087 4.441 4.527 0.002 0.000 0.300 261 F C 1.640 177.405 175.800 -0.059 0.000 1.086 261 F CA 1.071 59.066 58.000 -0.007 0.000 1.375 261 F CB -0.017 38.888 39.000 -0.159 0.000 1.045 261 F HN 0.198 nan 8.300 nan 0.000 0.516 262 V N -0.090 119.826 119.914 0.004 0.000 3.510 262 V HA 0.111 4.232 4.120 0.002 0.000 0.270 262 V C 1.799 177.859 176.094 -0.057 0.000 1.201 262 V CA 1.329 63.557 62.300 -0.120 0.000 1.166 262 V CB -0.537 31.252 31.823 -0.057 0.000 0.825 262 V HN 0.702 nan 8.190 nan 0.000 0.484 263 G N -0.180 108.635 108.800 0.024 0.000 2.316 263 G HA2 -0.188 3.773 3.960 0.002 0.000 0.203 263 G HA3 -0.188 3.773 3.960 0.002 0.000 0.203 263 G C -0.060 174.884 174.900 0.073 0.000 0.999 263 G CA 0.048 45.172 45.100 0.040 0.000 0.649 263 G HN 0.484 nan 8.290 nan 0.000 0.489 264 M N 0.381 120.032 119.600 0.085 0.000 2.664 264 M HA 0.814 5.295 4.480 0.002 0.000 0.314 264 M C -0.210 176.159 176.300 0.116 0.000 1.200 264 M CA -1.216 54.136 55.300 0.086 0.000 0.916 264 M CB 0.990 33.628 32.600 0.063 0.000 1.717 264 M HN -0.002 nan 8.290 nan 0.000 0.470 265 K N 0.403 120.863 120.400 0.100 0.000 2.237 265 K HA 0.618 4.939 4.320 0.002 0.000 0.270 265 K C -0.535 176.124 176.600 0.098 0.000 1.015 265 K CA -0.356 55.995 56.287 0.108 0.000 0.949 265 K CB 1.110 33.661 32.500 0.086 0.000 0.976 265 K HN 0.727 nan 8.250 nan 0.000 0.472 266 S N 1.210 116.975 115.700 0.109 0.000 2.548 266 S HA 0.245 4.716 4.470 0.002 0.000 0.276 266 S C -1.319 173.330 174.600 0.080 0.000 1.129 266 S CA -0.915 57.340 58.200 0.090 0.000 0.931 266 S CB 1.166 64.429 63.200 0.105 0.000 1.068 266 S HN 0.501 nan 8.310 nan 0.000 0.480 267 R N 2.811 123.341 120.500 0.049 0.000 2.216 267 R HA 0.502 4.843 4.340 0.002 0.000 0.332 267 R C 0.022 176.316 176.300 -0.010 0.000 1.056 267 R CA -0.022 56.095 56.100 0.029 0.000 0.901 267 R CB 0.238 30.547 30.300 0.015 0.000 1.039 267 R HN 0.785 nan 8.270 nan 0.000 0.456 268 G N 1.982 110.783 108.800 0.002 0.000 2.482 268 G HA2 0.546 4.507 3.960 0.002 0.000 0.317 268 G HA3 0.546 4.507 3.960 0.002 0.000 0.317 268 G C -1.378 173.370 174.900 -0.254 0.000 1.241 268 G CA -0.382 44.628 45.100 -0.151 0.000 0.967 268 G HN 0.376 nan 8.290 nan 0.000 0.482 269 V N 1.414 120.981 119.914 -0.577 0.000 2.588 269 V HA 0.605 4.726 4.120 0.002 0.000 0.304 269 V C -1.283 174.498 176.094 -0.521 0.000 1.042 269 V CA -0.683 61.413 62.300 -0.340 0.000 0.877 269 V CB 1.232 32.876 31.823 -0.299 0.000 0.996 269 V HN 0.698 nan 8.190 nan 0.000 0.425 270 Y N 1.946 122.386 120.300 0.234 0.000 2.492 270 Y HA 0.608 5.159 4.550 0.002 0.000 0.346 270 Y C 0.036 176.138 175.900 0.337 0.000 0.997 270 Y CA -1.089 57.193 58.100 0.304 0.000 1.025 270 Y CB 2.053 40.738 38.460 0.375 0.000 1.263 270 Y HN 0.734 nan 8.280 nan 0.000 0.454 271 E N 0.107 120.595 120.200 0.479 0.000 2.216 271 E HA 0.581 4.933 4.350 0.002 0.000 0.260 271 E C -1.357 175.431 176.600 0.313 0.000 0.880 271 E CA -1.027 55.572 56.400 0.331 0.000 0.765 271 E CB 1.592 31.494 29.700 0.335 0.000 1.174 271 E HN 0.534 nan 8.360 nan 0.000 0.417 272 T N 4.651 119.353 114.554 0.247 0.000 3.504 272 T HA 0.202 4.553 4.350 0.002 0.000 0.286 272 T C -1.868 172.918 174.700 0.143 0.000 1.530 272 T CA -1.213 61.019 62.100 0.220 0.000 1.652 272 T CB 0.680 69.666 68.868 0.197 0.000 0.895 272 T HN 0.371 nan 8.240 nan 0.000 0.674 273 P HA -0.195 nan 4.420 nan 0.000 0.211 273 P C 1.907 179.268 177.300 0.103 0.000 1.181 273 P CA 1.585 64.743 63.100 0.097 0.000 0.929 273 P CB -0.178 31.575 31.700 0.089 0.000 0.789 274 G N -0.422 108.440 108.800 0.103 0.000 2.440 274 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 274 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 274 G C 1.981 176.944 174.900 0.105 0.000 1.154 274 G CA 1.138 46.297 45.100 0.099 0.000 0.767 274 G HN 0.457 nan 8.290 nan 0.000 0.552 275 G N -0.018 108.842 108.800 0.101 0.000 2.422 275 G HA2 -0.116 3.845 3.960 0.002 0.000 0.218 275 G HA3 -0.116 3.845 3.960 0.002 0.000 0.218 275 G C 1.804 176.768 174.900 0.106 0.000 1.146 275 G CA 1.673 46.827 45.100 0.091 0.000 0.769 275 G HN 0.395 nan 8.290 nan 0.000 0.547 276 T N 0.994 115.613 114.554 0.109 0.000 2.904 276 T HA 0.058 4.409 4.350 0.002 0.000 0.267 276 T C 2.344 177.181 174.700 0.228 0.000 1.059 276 T CA 0.492 62.672 62.100 0.133 0.000 1.137 276 T CB -0.030 68.916 68.868 0.131 0.000 0.879 276 T HN 0.242 nan 8.240 nan 0.000 0.467 277 I N 0.630 121.310 120.570 0.184 0.000 2.286 277 I HA -0.079 4.092 4.170 0.002 0.000 0.245 277 I C 2.143 178.379 176.117 0.197 0.000 1.104 277 I CA 1.074 62.486 61.300 0.187 0.000 1.397 277 I CB -0.247 37.828 38.000 0.125 0.000 1.072 277 I HN 0.191 nan 8.210 nan 0.000 0.417 278 L N -0.631 120.695 121.223 0.172 0.000 2.083 278 L HA -0.255 4.086 4.340 0.002 0.000 0.209 278 L C 2.637 179.602 176.870 0.157 0.000 1.083 278 L CA 1.354 56.313 54.840 0.199 0.000 0.752 278 L CB -0.714 41.436 42.059 0.152 0.000 0.899 278 L HN 0.265 nan 8.230 nan 0.000 0.433 279 Y N 0.330 120.611 120.300 -0.031 0.000 2.097 279 Y HA -0.311 4.240 4.550 0.002 0.000 0.282 279 Y C 2.869 178.643 175.900 -0.210 0.000 1.152 279 Y CA 1.864 59.856 58.100 -0.180 0.000 1.136 279 Y CB -0.263 37.999 38.460 -0.329 0.000 0.975 279 Y HN 0.194 nan 8.280 nan 0.000 0.498 280 H N -0.729 118.373 119.070 0.054 0.000 2.428 280 H HA 0.020 4.577 4.556 0.002 0.000 0.296 280 H C 2.317 177.596 175.328 -0.083 0.000 1.062 280 H CA 1.079 57.105 56.048 -0.036 0.000 1.350 280 H CB -0.606 29.196 29.762 0.067 0.000 1.403 280 H HN 0.512 nan 8.280 nan 0.000 0.533 281 A N 1.370 124.257 122.820 0.113 0.000 1.898 281 A HA -0.172 4.149 4.320 0.002 0.000 0.216 281 A C 2.512 179.995 177.584 -0.168 0.000 1.181 281 A CA 1.445 53.553 52.037 0.119 0.000 0.620 281 A CB -0.469 18.737 19.000 0.344 0.000 0.819 281 A HN 0.299 nan 8.150 nan 0.000 0.442 282 R N -0.385 119.897 120.500 -0.363 0.000 2.073 282 R HA -0.121 4.220 4.340 0.002 0.000 0.234 282 R C 2.365 178.311 176.300 -0.589 0.000 1.134 282 R CA 1.607 57.183 56.100 -0.873 0.000 0.952 282 R CB -0.254 29.689 30.300 -0.595 0.000 0.850 282 R HN 0.492 nan 8.270 nan 0.000 0.433 283 R N -0.135 120.096 120.500 -0.448 0.000 2.115 283 R HA -0.058 4.283 4.340 0.002 0.000 0.230 283 R C 2.316 178.478 176.300 -0.230 0.000 1.111 283 R CA 1.118 57.011 56.100 -0.344 0.000 0.976 283 R CB -0.311 29.782 30.300 -0.345 0.000 0.870 283 R HN 0.283 nan 8.270 nan 0.000 0.445 284 A N 0.893 123.604 122.820 -0.181 0.000 1.877 284 A HA -0.121 4.200 4.320 0.002 0.000 0.216 284 A C 2.356 179.852 177.584 -0.148 0.000 1.186 284 A CA 1.475 53.443 52.037 -0.115 0.000 0.620 284 A CB -0.526 18.443 19.000 -0.051 0.000 0.822 284 A HN 0.112 nan 8.150 nan 0.000 0.443 285 V N 0.174 119.952 119.914 -0.226 0.000 2.515 285 V HA -0.224 3.897 4.120 0.002 0.000 0.250 285 V C 2.293 178.255 176.094 -0.219 0.000 1.058 285 V CA 2.058 64.225 62.300 -0.221 0.000 1.064 285 V CB -0.863 30.763 31.823 -0.329 0.000 0.675 285 V HN 0.626 nan 8.190 nan 0.000 0.461 286 E N 0.880 120.920 120.200 -0.267 0.000 2.150 286 E HA -0.176 4.175 4.350 0.002 0.000 0.193 286 E C 2.311 178.827 176.600 -0.139 0.000 0.985 286 E CA 1.446 57.720 56.400 -0.211 0.000 0.814 286 E CB -0.233 29.329 29.700 -0.230 0.000 0.752 286 E HN 0.757 nan 8.360 nan 0.000 0.466 287 S N 0.496 116.121 115.700 -0.125 0.000 2.469 287 S HA -0.100 4.371 4.470 0.002 0.000 0.238 287 S C 1.832 176.395 174.600 -0.062 0.000 0.998 287 S CA 0.785 58.936 58.200 -0.082 0.000 0.957 287 S CB -0.144 63.008 63.200 -0.080 0.000 0.764 287 S HN 0.199 nan 8.310 nan 0.000 0.514 288 L N 0.812 121.994 121.223 -0.068 0.000 2.537 288 L HA 0.160 4.502 4.340 0.002 0.000 0.224 288 L C 2.587 179.437 176.870 -0.033 0.000 1.065 288 L CA 0.994 55.816 54.840 -0.030 0.000 0.860 288 L CB -0.275 41.768 42.059 -0.027 0.000 1.086 288 L HN 0.503 nan 8.230 nan 0.000 0.482 289 T N -2.601 111.911 114.554 -0.070 0.000 3.037 289 T HA 0.261 4.612 4.350 0.002 0.000 0.251 289 T C 0.679 175.325 174.700 -0.090 0.000 1.079 289 T CA -0.018 62.034 62.100 -0.081 0.000 1.067 289 T CB 0.080 68.884 68.868 -0.106 0.000 0.948 289 T HN -0.041 nan 8.240 nan 0.000 0.496 290 L N 2.450 123.619 121.223 -0.091 0.000 2.322 290 L HA 0.457 4.798 4.340 0.002 0.000 0.279 290 L C 0.133 176.959 176.870 -0.074 0.000 1.036 290 L CA -1.100 53.687 54.840 -0.090 0.000 0.807 290 L CB 1.425 43.426 42.059 -0.096 0.000 1.226 290 L HN 0.269 nan 8.230 nan 0.000 0.433 291 D N 2.874 123.230 120.400 -0.074 0.000 2.399 291 D HA -0.025 4.616 4.640 0.002 0.000 0.241 291 D C 1.027 177.258 176.300 -0.114 0.000 1.133 291 D CA -0.145 53.809 54.000 -0.077 0.000 0.890 291 D CB 1.298 42.060 40.800 -0.064 0.000 1.201 291 D HN 0.540 nan 8.370 nan 0.000 0.432 292 R N 2.176 122.584 120.500 -0.153 0.000 2.115 292 R HA -0.197 4.145 4.340 0.002 0.000 0.239 292 R C 1.619 177.628 176.300 -0.486 0.000 1.133 292 R CA 1.651 57.564 56.100 -0.311 0.000 0.935 292 R CB -0.036 30.102 30.300 -0.270 0.000 0.853 292 R HN 0.542 nan 8.270 nan 0.000 0.433 293 E N 0.121 120.149 120.200 -0.285 0.000 2.110 293 E HA -0.136 4.215 4.350 0.002 0.000 0.193 293 E C 2.170 178.738 176.600 -0.054 0.000 0.988 293 E CA 1.139 57.436 56.400 -0.172 0.000 0.804 293 E CB -0.312 29.349 29.700 -0.065 0.000 0.745 293 E HN 0.253 nan 8.360 nan 0.000 0.458 294 V N 1.820 121.712 119.914 -0.038 0.000 2.287 294 V HA -0.255 3.866 4.120 0.002 0.000 0.248 294 V C 2.495 178.627 176.094 0.064 0.000 1.053 294 V CA 1.663 63.982 62.300 0.032 0.000 1.027 294 V CB -0.583 31.235 31.823 -0.010 0.000 0.646 294 V HN 0.175 nan 8.190 nan 0.000 0.447 295 L N 0.107 121.331 121.223 0.002 0.000 1.989 295 L HA -0.221 4.120 4.340 0.002 0.000 0.211 295 L C 2.375 179.355 176.870 0.183 0.000 1.071 295 L CA 2.181 57.058 54.840 0.061 0.000 0.749 295 L CB -1.103 40.974 42.059 0.030 0.000 0.890 295 L HN 0.472 nan 8.230 nan 0.000 0.431 296 H N -1.709 117.386 119.070 0.042 0.000 2.387 296 H HA -0.208 4.349 4.556 0.002 0.000 0.299 296 H C 2.143 177.503 175.328 0.053 0.000 1.099 296 H CA 1.117 57.188 56.048 0.039 0.000 1.315 296 H CB 0.180 29.960 29.762 0.029 0.000 1.380 296 H HN 0.439 nan 8.280 nan 0.000 0.513 297 Q N 1.064 120.982 119.800 0.197 0.000 2.083 297 Q HA -0.116 4.225 4.340 0.002 0.000 0.198 297 Q C 2.373 178.469 176.000 0.160 0.000 0.969 297 Q CA 1.019 56.900 55.803 0.129 0.000 0.838 297 Q CB -0.041 28.768 28.738 0.118 0.000 0.900 297 Q HN 0.105 nan 8.270 nan 0.000 0.436 298 R N 0.446 121.119 120.500 0.288 0.000 2.091 298 R HA -0.135 4.206 4.340 0.002 0.000 0.238 298 R C 1.044 177.526 176.300 0.304 0.000 1.136 298 R CA 1.869 58.224 56.100 0.425 0.000 0.959 298 R CB -0.586 29.937 30.300 0.372 0.000 0.856 298 R HN 0.369 nan 8.270 nan 0.000 0.437 299 D N -0.026 120.481 120.400 0.178 0.000 2.219 299 D HA -0.102 4.539 4.640 0.002 0.000 0.205 299 D C 1.787 178.141 176.300 0.089 0.000 0.970 299 D CA 0.970 55.034 54.000 0.107 0.000 0.851 299 D CB -0.056 40.784 40.800 0.068 0.000 0.943 299 D HN 0.289 nan 8.370 nan 0.000 0.488 300 M N -0.461 119.190 119.600 0.085 0.000 2.558 300 M HA 0.061 4.542 4.480 0.002 0.000 0.255 300 M C 1.555 177.894 176.300 0.065 0.000 1.113 300 M CA 0.492 55.822 55.300 0.049 0.000 1.097 300 M CB 0.376 32.990 32.600 0.023 0.000 1.426 300 M HN -0.001 nan 8.290 nan 0.000 0.488 301 L N -1.741 119.557 121.223 0.125 0.000 2.408 301 L HA 0.058 4.399 4.340 0.002 0.000 0.215 301 L C 2.371 179.453 176.870 0.353 0.000 1.081 301 L CA 0.092 55.040 54.840 0.179 0.000 0.840 301 L CB -0.248 41.853 42.059 0.069 0.000 1.002 301 L HN 0.135 nan 8.230 nan 0.000 0.468 302 S N 0.951 116.825 115.700 0.290 0.000 2.372 302 S HA -0.137 4.334 4.470 0.002 0.000 0.227 302 S C -0.527 174.147 174.600 0.122 0.000 1.044 302 S CA 1.807 60.069 58.200 0.104 0.000 1.050 302 S CB -1.007 62.180 63.200 -0.022 0.000 0.901 302 S HN 0.276 nan 8.310 nan 0.000 0.447 303 P HA -0.102 nan 4.420 nan 0.000 0.216 303 P C 1.351 178.710 177.300 0.098 0.000 1.150 303 P CA 1.160 64.299 63.100 0.065 0.000 0.837 303 P CB 0.056 31.767 31.700 0.018 0.000 0.786 304 K N -0.789 119.684 120.400 0.121 0.000 2.025 304 K HA -0.187 4.134 4.320 0.002 0.000 0.207 304 K C 2.184 178.866 176.600 0.136 0.000 1.049 304 K CA 1.462 57.809 56.287 0.101 0.000 0.933 304 K CB -1.517 31.038 32.500 0.092 0.000 0.714 304 K HN 0.066 nan 8.250 nan 0.000 0.438 305 Y N 0.301 120.667 120.300 0.111 0.000 2.165 305 Y HA -0.226 4.325 4.550 0.002 0.000 0.286 305 Y C 1.870 177.802 175.900 0.053 0.000 1.155 305 Y CA 1.943 60.120 58.100 0.128 0.000 1.164 305 Y CB -0.442 38.158 38.460 0.232 0.000 0.978 305 Y HN 0.152 nan 8.280 nan 0.000 0.513 306 A N 0.908 123.879 122.820 0.251 0.000 1.877 306 A HA -0.278 4.043 4.320 0.002 0.000 0.216 306 A C 2.157 179.741 177.584 -0.000 0.000 1.186 306 A CA 2.013 54.139 52.037 0.149 0.000 0.620 306 A CB -1.059 18.040 19.000 0.165 0.000 0.822 306 A HN 0.746 nan 8.150 nan 0.000 0.443 307 E N 0.106 120.289 120.200 -0.028 0.000 2.153 307 E HA -0.172 4.179 4.350 0.002 0.000 0.194 307 E C 1.885 178.164 176.600 -0.535 0.000 0.988 307 E CA 1.248 57.439 56.400 -0.348 0.000 0.811 307 E CB -0.500 29.012 29.700 -0.314 0.000 0.746 307 E HN 0.587 nan 8.360 nan 0.000 0.466 308 L N 0.933 122.011 121.223 -0.242 0.000 2.017 308 L HA -0.168 4.173 4.340 0.002 0.000 0.208 308 L C 2.648 179.493 176.870 -0.041 0.000 1.073 308 L CA 1.048 55.828 54.840 -0.099 0.000 0.745 308 L CB -0.378 41.598 42.059 -0.138 0.000 0.894 308 L HN 0.124 nan 8.230 nan 0.000 0.432 309 V N -1.163 118.678 119.914 -0.122 0.000 2.358 309 V HA -0.324 3.797 4.120 0.002 0.000 0.246 309 V C 2.193 178.242 176.094 -0.074 0.000 1.047 309 V CA 1.754 64.035 62.300 -0.032 0.000 1.035 309 V CB -0.690 31.120 31.823 -0.022 0.000 0.658 309 V HN 0.377 nan 8.190 nan 0.000 0.452 310 Y N -0.062 120.043 120.300 -0.325 0.000 2.145 310 Y HA -0.252 4.299 4.550 0.002 0.000 0.286 310 Y C 2.457 178.232 175.900 -0.208 0.000 1.145 310 Y CA 1.704 59.563 58.100 -0.403 0.000 1.148 310 Y CB -0.356 37.522 38.460 -0.970 0.000 0.981 310 Y HN 0.270 nan 8.280 nan 0.000 0.507 311 Y N -0.340 119.794 120.300 -0.276 0.000 2.352 311 Y HA 0.098 4.649 4.550 0.002 0.000 0.292 311 Y C 2.325 177.948 175.900 -0.461 0.000 1.136 311 Y CA 0.780 58.552 58.100 -0.548 0.000 1.227 311 Y CB -0.800 37.152 38.460 -0.847 0.000 0.991 311 Y HN 0.301 nan 8.280 nan 0.000 0.545 312 G N -2.049 106.651 108.800 -0.165 0.000 2.183 312 G HA2 -0.222 3.739 3.960 0.002 0.000 0.168 312 G HA3 -0.222 3.739 3.960 0.002 0.000 0.168 312 G C 0.024 174.798 174.900 -0.211 0.000 1.008 312 G CA -0.461 44.508 45.100 -0.219 0.000 0.677 312 G HN 0.193 nan 8.290 nan 0.000 0.498 313 F N 1.386 121.357 119.950 0.035 0.000 2.669 313 F HA 0.356 4.884 4.527 0.002 0.000 0.353 313 F C 1.608 177.421 175.800 0.022 0.000 1.192 313 F CA -0.543 57.484 58.000 0.046 0.000 1.317 313 F CB -0.085 38.918 39.000 0.006 0.000 1.652 313 F HN 0.386 nan 8.300 nan 0.000 0.608 314 W N 0.154 121.442 121.300 -0.021 0.000 2.452 314 W HA -0.099 4.562 4.660 0.002 0.000 0.313 314 W C 0.181 176.601 176.519 -0.166 0.000 1.176 314 W CA 1.015 58.262 57.345 -0.164 0.000 1.350 314 W CB -0.355 28.952 29.460 -0.255 0.000 1.148 314 W HN 0.129 nan 8.180 nan 0.000 0.498 315 Y N 1.430 121.801 120.300 0.119 0.000 2.830 315 Y HA 0.420 4.972 4.550 0.002 0.000 0.371 315 Y C 0.424 176.353 175.900 0.048 0.000 1.246 315 Y CA -0.273 57.840 58.100 0.021 0.000 1.890 315 Y CB -0.686 37.859 38.460 0.142 0.000 1.995 315 Y HN -0.118 nan 8.280 nan 0.000 0.430 316 A N 1.665 124.543 122.820 0.097 0.000 2.414 316 A HA 0.500 4.821 4.320 0.002 0.000 0.306 316 A C -1.913 175.687 177.584 0.025 0.000 1.054 316 A CA -1.809 50.308 52.037 0.133 0.000 0.724 316 A CB 1.538 20.689 19.000 0.252 0.000 1.267 316 A HN 0.183 nan 8.150 nan 0.000 0.418 317 P HA -0.187 nan 4.420 nan 0.000 0.219 317 P C 0.507 177.788 177.300 -0.031 0.000 1.146 317 P CA 1.528 64.626 63.100 -0.003 0.000 0.808 317 P CB 0.317 32.024 31.700 0.011 0.000 0.779 318 E N 0.052 120.228 120.200 -0.039 0.000 2.072 318 E HA -0.124 4.227 4.350 0.002 0.000 0.191 318 E C 2.405 178.970 176.600 -0.057 0.000 0.985 318 E CA 0.780 57.145 56.400 -0.058 0.000 0.801 318 E CB -0.778 28.868 29.700 -0.090 0.000 0.750 318 E HN 0.142 nan 8.360 nan 0.000 0.452 319 R N 1.159 121.601 120.500 -0.095 0.000 2.066 319 R HA -0.116 4.225 4.340 0.002 0.000 0.232 319 R C 1.813 178.039 176.300 -0.124 0.000 1.131 319 R CA 1.472 57.476 56.100 -0.159 0.000 0.955 319 R CB -0.070 30.027 30.300 -0.338 0.000 0.851 319 R HN 0.242 nan 8.270 nan 0.000 0.432 320 E N -0.132 119.971 120.200 -0.162 0.000 2.153 320 E HA -0.154 4.197 4.350 0.002 0.000 0.194 320 E C 1.857 178.432 176.600 -0.042 0.000 0.988 320 E CA 1.186 57.510 56.400 -0.126 0.000 0.811 320 E CB -0.036 29.598 29.700 -0.111 0.000 0.746 320 E HN 0.428 nan 8.360 nan 0.000 0.466 321 A N 0.939 123.739 122.820 -0.034 0.000 1.854 321 A HA -0.124 4.197 4.320 0.002 0.000 0.214 321 A C 2.150 179.722 177.584 -0.020 0.000 1.192 321 A CA 0.878 52.898 52.037 -0.027 0.000 0.611 321 A CB -0.603 18.373 19.000 -0.040 0.000 0.832 321 A HN 0.135 nan 8.150 nan 0.000 0.442 322 L N -0.888 120.335 121.223 0.001 0.000 2.083 322 L HA -0.245 4.096 4.340 0.002 0.000 0.209 322 L C 2.841 179.737 176.870 0.042 0.000 1.083 322 L CA 1.680 56.502 54.840 -0.030 0.000 0.752 322 L CB -0.449 41.704 42.059 0.156 0.000 0.899 322 L HN 0.476 nan 8.230 nan 0.000 0.433 323 Q N 0.226 120.151 119.800 0.209 0.000 2.135 323 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 323 Q C 2.179 178.252 176.000 0.121 0.000 0.981 323 Q CA 1.958 57.908 55.803 0.246 0.000 0.856 323 Q CB -0.204 28.615 28.738 0.135 0.000 0.902 323 Q HN 0.468 nan 8.270 nan 0.000 0.425 324 A N -0.866 121.986 122.820 0.053 0.000 1.933 324 A HA -0.187 4.134 4.320 0.002 0.000 0.218 324 A C 1.940 179.543 177.584 0.031 0.000 1.175 324 A CA 1.464 53.522 52.037 0.034 0.000 0.628 324 A CB -0.919 18.088 19.000 0.012 0.000 0.814 324 A HN 0.632 nan 8.150 nan 0.000 0.444 325 Y N -0.708 119.497 120.300 -0.157 0.000 2.184 325 Y HA -0.126 4.425 4.550 0.002 0.000 0.290 325 Y C 1.944 177.760 175.900 -0.141 0.000 1.129 325 Y CA 1.702 59.665 58.100 -0.227 0.000 1.144 325 Y CB -0.464 37.729 38.460 -0.445 0.000 0.995 325 Y HN 0.286 nan 8.280 nan 0.000 0.513 326 F N 0.494 120.450 119.950 0.010 0.000 2.171 326 F HA -0.232 4.296 4.527 0.002 0.000 0.300 326 F C 2.073 177.781 175.800 -0.153 0.000 1.090 326 F CA 1.122 59.048 58.000 -0.122 0.000 1.293 326 F CB -0.253 38.666 39.000 -0.136 0.000 1.013 326 F HN 0.087 nan 8.300 nan 0.000 0.486 327 D N -1.082 119.370 120.400 0.087 0.000 2.117 327 D HA -0.199 4.442 4.640 0.002 0.000 0.198 327 D C 1.858 178.131 176.300 -0.045 0.000 0.982 327 D CA 1.402 55.414 54.000 0.020 0.000 0.828 327 D CB -0.666 40.157 40.800 0.039 0.000 0.967 327 D HN 0.342 nan 8.370 nan 0.000 0.464 328 H N 0.275 119.260 119.070 -0.143 0.000 2.352 328 H HA -0.079 4.478 4.556 0.002 0.000 0.299 328 H C 1.854 177.050 175.328 -0.221 0.000 1.097 328 H CA 1.594 57.535 56.048 -0.178 0.000 1.311 328 H CB -0.083 29.553 29.762 -0.210 0.000 1.377 328 H HN -0.070 nan 8.280 nan 0.000 0.504 329 V N 0.500 120.270 119.914 -0.240 0.000 2.323 329 V HA -0.176 3.945 4.120 0.002 0.000 0.244 329 V C 2.708 178.669 176.094 -0.222 0.000 1.041 329 V CA 1.531 63.676 62.300 -0.259 0.000 1.025 329 V CB -1.117 30.543 31.823 -0.272 0.000 0.656 329 V HN 0.695 nan 8.190 nan 0.000 0.451 330 A N -0.151 122.567 122.820 -0.171 0.000 2.070 330 A HA -0.249 4.072 4.320 0.002 0.000 0.220 330 A C 2.346 179.814 177.584 -0.194 0.000 1.159 330 A CA 1.788 53.726 52.037 -0.165 0.000 0.656 330 A CB -0.670 18.257 19.000 -0.121 0.000 0.800 330 A HN 0.482 nan 8.150 nan 0.000 0.453 331 R N -0.088 120.279 120.500 -0.221 0.000 2.170 331 R HA -0.112 4.229 4.340 0.002 0.000 0.242 331 R C 1.496 177.632 176.300 -0.274 0.000 1.145 331 R CA 1.683 57.633 56.100 -0.249 0.000 0.984 331 R CB -0.178 29.959 30.300 -0.272 0.000 0.869 331 R HN 0.476 nan 8.270 nan 0.000 0.455 332 S N -0.299 115.250 115.700 -0.251 0.000 2.558 332 S HA 0.075 4.546 4.470 0.002 0.000 0.217 332 S C 0.249 174.732 174.600 -0.195 0.000 0.975 332 S CA -0.023 58.047 58.200 -0.217 0.000 0.912 332 S CB 0.783 63.869 63.200 -0.191 0.000 0.776 332 S HN 0.033 nan 8.310 nan 0.000 0.526 333 V N 3.645 123.436 119.914 -0.205 0.000 2.242 333 V HA 0.177 4.298 4.120 0.002 0.000 0.242 333 V C 0.029 176.041 176.094 -0.137 0.000 1.240 333 V CA 0.221 62.402 62.300 -0.197 0.000 1.211 333 V CB -0.801 30.870 31.823 -0.253 0.000 1.338 333 V HN 0.182 nan 8.190 nan 0.000 0.499 334 T N 3.026 117.517 114.554 -0.105 0.000 2.840 334 T HA 0.795 5.146 4.350 0.002 0.000 0.287 334 T C 0.431 175.147 174.700 0.027 0.000 0.991 334 T CA 0.089 62.176 62.100 -0.022 0.000 0.964 334 T CB 1.761 70.585 68.868 -0.074 0.000 0.954 334 T HN 0.914 nan 8.240 nan 0.000 0.438 335 G N 1.354 110.215 108.800 0.102 0.000 2.344 335 G HA2 0.456 4.417 3.960 0.002 0.000 0.282 335 G HA3 0.456 4.417 3.960 0.002 0.000 0.282 335 G C -2.144 172.841 174.900 0.141 0.000 1.281 335 G CA -0.514 44.638 45.100 0.086 0.000 0.877 335 G HN 0.714 nan 8.290 nan 0.000 0.494 336 V N 0.200 120.176 119.914 0.104 0.000 2.760 336 V HA 0.811 4.932 4.120 0.002 0.000 0.309 336 V C 0.205 176.360 176.094 0.101 0.000 1.077 336 V CA -0.086 62.288 62.300 0.123 0.000 0.910 336 V CB 1.461 33.331 31.823 0.079 0.000 1.008 336 V HN 1.818 nan 8.190 nan 0.000 0.424 337 A N 4.334 127.239 122.820 0.140 0.000 2.337 337 A HA 0.887 5.209 4.320 0.002 0.000 0.329 337 A C -0.417 177.228 177.584 0.103 0.000 1.146 337 A CA -0.733 51.367 52.037 0.105 0.000 0.800 337 A CB 1.239 20.318 19.000 0.131 0.000 1.220 337 A HN 0.802 nan 8.150 nan 0.000 0.472 338 R N 2.100 122.653 120.500 0.087 0.000 2.393 338 R HA 0.630 4.971 4.340 0.002 0.000 0.315 338 R C -1.914 174.461 176.300 0.125 0.000 0.952 338 R CA -0.472 55.694 56.100 0.111 0.000 0.842 338 R CB 0.668 31.027 30.300 0.100 0.000 1.163 338 R HN 0.613 nan 8.270 nan 0.000 0.450 339 L N 3.070 124.370 121.223 0.129 0.000 2.370 339 L HA 0.531 4.872 4.340 0.002 0.000 0.266 339 L C -0.581 176.301 176.870 0.020 0.000 1.002 339 L CA -0.687 54.206 54.840 0.088 0.000 0.818 339 L CB 1.792 43.892 42.059 0.067 0.000 1.325 339 L HN 0.471 nan 8.230 nan 0.000 0.418 340 K N 2.313 122.681 120.400 -0.053 0.000 2.265 340 K HA 0.687 5.008 4.320 0.002 0.000 0.267 340 K C -1.442 175.091 176.600 -0.113 0.000 0.994 340 K CA -0.386 55.714 56.287 -0.311 0.000 0.860 340 K CB 0.810 33.032 32.500 -0.464 0.000 1.099 340 K HN 0.582 nan 8.250 nan 0.000 0.448 341 L N 5.265 126.337 121.223 -0.252 0.000 2.272 341 L HA 0.433 4.774 4.340 0.002 0.000 0.289 341 L C -1.039 175.745 176.870 -0.144 0.000 1.032 341 L CA -1.043 53.648 54.840 -0.248 0.000 0.810 341 L CB 0.684 42.418 42.059 -0.541 0.000 1.205 341 L HN 0.657 nan 8.230 nan 0.000 0.422 342 Y N 3.646 123.917 120.300 -0.047 0.000 2.298 342 Y HA 0.203 4.754 4.550 0.002 0.000 0.322 342 Y C -0.548 175.418 175.900 0.111 0.000 1.138 342 Y CA -1.490 56.650 58.100 0.066 0.000 1.127 342 Y CB 1.003 39.496 38.460 0.054 0.000 1.178 342 Y HN 0.554 nan 8.280 nan 0.000 0.428 343 K N 5.040 125.242 120.400 -0.331 0.000 4.838 343 K HA -0.219 4.102 4.320 0.002 0.000 0.300 343 K C 1.035 177.525 176.600 -0.183 0.000 0.861 343 K CA 1.283 57.359 56.287 -0.352 0.000 0.929 343 K CB -1.373 30.732 32.500 -0.658 0.000 1.772 343 K HN 1.425 nan 8.250 nan 0.000 0.422 344 G N -0.049 108.689 108.800 -0.103 0.000 2.284 344 G HA2 -0.350 3.611 3.960 0.002 0.000 0.261 344 G HA3 -0.350 3.611 3.960 0.002 0.000 0.261 344 G C 0.100 174.938 174.900 -0.103 0.000 0.997 344 G CA 0.462 45.499 45.100 -0.106 0.000 0.621 344 G HN 0.524 nan 8.290 nan 0.000 0.534 345 N N -0.363 118.277 118.700 -0.101 0.000 2.430 345 N HA 0.646 5.388 4.740 0.002 0.000 0.298 345 N C -0.619 174.720 175.510 -0.284 0.000 1.130 345 N CA -0.243 52.660 53.050 -0.245 0.000 0.894 345 N CB 1.935 40.218 38.487 -0.340 0.000 1.209 345 N HN 0.127 nan 8.380 nan 0.000 0.503 346 V N 3.335 122.974 119.914 -0.460 0.000 2.443 346 V HA 0.392 4.513 4.120 0.002 0.000 0.293 346 V C -1.305 174.495 176.094 -0.490 0.000 1.021 346 V CA -0.588 61.522 62.300 -0.317 0.000 0.848 346 V CB 0.547 32.275 31.823 -0.159 0.000 0.998 346 V HN 0.493 nan 8.190 nan 0.000 0.424 347 Y N 3.057 123.281 120.300 -0.125 0.000 2.341 347 Y HA 0.561 5.112 4.550 0.002 0.000 0.338 347 Y C 0.171 176.024 175.900 -0.078 0.000 0.965 347 Y CA -1.053 56.979 58.100 -0.114 0.000 1.108 347 Y CB 1.833 40.240 38.460 -0.088 0.000 1.180 347 Y HN 0.346 nan 8.280 nan 0.000 0.458 348 V N 4.617 124.577 119.914 0.075 0.000 2.508 348 V HA 0.073 4.194 4.120 0.002 0.000 0.281 348 V C 0.728 176.869 176.094 0.079 0.000 1.041 348 V CA 0.060 62.398 62.300 0.063 0.000 1.016 348 V CB 0.849 32.692 31.823 0.034 0.000 0.984 348 V HN 0.842 nan 8.190 nan 0.000 0.478 349 V N 1.752 121.718 119.914 0.086 0.000 3.548 349 V HA 0.753 4.874 4.120 0.002 0.000 0.279 349 V C 0.604 176.728 176.094 0.051 0.000 1.446 349 V CA 0.637 62.986 62.300 0.082 0.000 1.023 349 V CB 0.236 32.150 31.823 0.152 0.000 0.820 349 V HN 0.946 nan 8.190 nan 0.000 0.438 350 G N 1.038 109.864 108.800 0.043 0.000 2.579 350 G HA2 0.677 4.638 3.960 0.002 0.000 0.292 350 G HA3 0.677 4.638 3.960 0.002 0.000 0.292 350 G C -1.683 173.222 174.900 0.009 0.000 1.484 350 G CA -0.650 44.457 45.100 0.012 0.000 0.813 350 G HN 0.561 nan 8.290 nan 0.000 0.515 351 R N 0.069 120.559 120.500 -0.016 0.000 2.629 351 R HA 0.719 5.061 4.340 0.002 0.000 0.266 351 R C -1.337 174.951 176.300 -0.020 0.000 1.051 351 R CA -1.006 55.086 56.100 -0.014 0.000 0.895 351 R CB 1.387 31.665 30.300 -0.037 0.000 1.246 351 R HN 0.977 nan 8.270 nan 0.000 0.459 352 K N 0.520 120.920 120.400 0.000 0.000 2.536 352 K HA 0.883 5.204 4.320 0.002 0.000 0.269 352 K C -1.654 174.956 176.600 0.015 0.000 0.965 352 K CA -0.945 55.346 56.287 0.007 0.000 0.860 352 K CB 2.674 35.183 32.500 0.016 0.000 1.423 352 K HN 0.794 nan 8.250 nan 0.000 0.438 353 A N 1.713 124.544 122.820 0.018 0.000 2.540 353 A HA 0.501 4.822 4.320 0.002 0.000 0.297 353 A C -2.543 175.053 177.584 0.021 0.000 1.056 353 A CA -1.247 50.801 52.037 0.017 0.000 0.700 353 A CB 1.577 20.575 19.000 -0.004 0.000 1.280 353 A HN 0.569 nan 8.150 nan 0.000 0.398 354 P HA -0.118 nan 4.420 nan 0.000 0.216 354 P C 0.478 177.785 177.300 0.012 0.000 1.150 354 P CA 1.455 64.569 63.100 0.024 0.000 0.843 354 P CB 0.264 31.985 31.700 0.036 0.000 0.787 355 K N -0.543 119.857 120.400 0.001 0.000 3.010 355 K HA 0.211 4.532 4.320 0.002 0.000 0.211 355 K C 0.120 176.714 176.600 -0.009 0.000 1.146 355 K CA -0.191 56.090 56.287 -0.010 0.000 1.070 355 K CB 0.348 32.833 32.500 -0.026 0.000 0.908 355 K HN -0.016 nan 8.250 nan 0.000 0.463 356 S N 0.676 116.381 115.700 0.008 0.000 2.558 356 S HA 0.057 4.528 4.470 0.002 0.000 0.288 356 S C 1.070 175.687 174.600 0.028 0.000 1.318 356 S CA -0.210 58.006 58.200 0.026 0.000 1.056 356 S CB 0.410 63.648 63.200 0.062 0.000 0.853 356 S HN 0.391 nan 8.310 nan 0.000 0.505 357 L N 3.852 125.095 121.223 0.034 0.000 2.607 357 L HA 0.247 4.589 4.340 0.002 0.000 0.228 357 L C 0.261 177.159 176.870 0.047 0.000 1.123 357 L CA -0.184 54.667 54.840 0.018 0.000 0.890 357 L CB -0.234 41.824 42.059 -0.001 0.000 1.103 357 L HN 0.703 nan 8.230 nan 0.000 0.468 358 Y N 2.223 122.503 120.300 -0.035 0.000 2.319 358 Y HA 0.334 4.885 4.550 0.002 0.000 0.328 358 Y C 0.078 175.960 175.900 -0.030 0.000 1.133 358 Y CA -0.537 57.545 58.100 -0.030 0.000 1.265 358 Y CB 0.457 38.902 38.460 -0.026 0.000 1.218 358 Y HN -0.024 nan 8.280 nan 0.000 0.508 359 R N 5.997 126.023 120.500 -0.791 0.000 2.500 359 R HA 0.078 4.419 4.340 0.002 0.000 0.299 359 R C 0.453 176.279 176.300 -0.790 0.000 1.038 359 R CA -0.630 55.115 56.100 -0.592 0.000 0.903 359 R CB 1.765 31.884 30.300 -0.301 0.000 1.177 359 R HN 0.879 nan 8.270 nan 0.000 0.455 360 Q N 1.814 121.234 119.800 -0.634 0.000 2.181 360 Q HA -0.204 4.137 4.340 0.002 0.000 0.205 360 Q C 0.526 176.383 176.000 -0.237 0.000 0.980 360 Q CA 2.544 58.131 55.803 -0.361 0.000 0.862 360 Q CB 0.213 28.901 28.738 -0.084 0.000 0.905 360 Q HN 0.663 nan 8.270 nan 0.000 0.429 361 D N -0.243 120.025 120.400 -0.219 0.000 2.263 361 D HA -0.193 4.449 4.640 0.002 0.000 0.208 361 D C 1.528 177.698 176.300 -0.216 0.000 0.971 361 D CA 0.898 54.791 54.000 -0.179 0.000 0.867 361 D CB -0.240 40.471 40.800 -0.149 0.000 0.929 361 D HN 0.350 nan 8.370 nan 0.000 0.492 362 L N 0.172 121.245 121.223 -0.250 0.000 2.509 362 L HA 0.075 4.416 4.340 0.002 0.000 0.222 362 L C 1.821 178.539 176.870 -0.255 0.000 1.123 362 L CA 0.230 54.920 54.840 -0.249 0.000 0.856 362 L CB 0.193 42.126 42.059 -0.210 0.000 0.985 362 L HN 0.213 nan 8.230 nan 0.000 0.456 363 V N -7.102 112.677 119.914 -0.225 0.000 3.572 363 V HA 0.247 4.368 4.120 0.002 0.000 0.260 363 V C 1.121 177.096 176.094 -0.198 0.000 1.324 363 V CA -0.334 61.858 62.300 -0.179 0.000 1.068 363 V CB 0.253 32.062 31.823 -0.024 0.000 0.837 363 V HN 0.121 nan 8.190 nan 0.000 0.450 364 S N 1.672 117.284 115.700 -0.147 0.000 2.549 364 S HA 0.483 4.954 4.470 0.002 0.000 0.286 364 S C -0.427 174.081 174.600 -0.154 0.000 1.314 364 S CA 0.073 58.236 58.200 -0.061 0.000 1.062 364 S CB 0.107 63.279 63.200 -0.047 0.000 0.865 364 S HN 0.402 nan 8.310 nan 0.000 0.498 371 Y N 0.044 120.293 120.300 -0.086 0.000 2.779 371 Y HA 0.634 5.185 4.550 0.002 0.000 0.340 371 Y C -1.451 174.409 175.900 -0.066 0.000 1.252 371 Y CA -1.260 56.797 58.100 -0.072 0.000 1.072 371 Y CB 0.134 38.544 38.460 -0.082 0.000 1.343 371 Y HN 0.120 nan 8.280 nan 0.000 0.450 372 D N -0.822 119.682 120.400 0.173 0.000 2.506 372 D HA 0.302 4.944 4.640 0.002 0.000 0.254 372 D C 0.601 177.016 176.300 0.191 0.000 1.089 372 D CA -0.725 53.312 54.000 0.062 0.000 1.050 372 D CB 0.816 41.635 40.800 0.032 0.000 1.221 372 D HN 0.447 nan 8.370 nan 0.000 0.589 373 Q N -0.104 119.751 119.800 0.092 0.000 2.077 373 Q HA -0.219 4.122 4.340 0.002 0.000 0.206 373 Q C 1.711 177.784 176.000 0.121 0.000 0.989 373 Q CA 1.666 57.537 55.803 0.113 0.000 0.853 373 Q CB -0.592 28.184 28.738 0.064 0.000 0.907 373 Q HN 0.493 nan 8.270 nan 0.000 0.418 374 K N 1.213 121.667 120.400 0.089 0.000 2.209 374 K HA -0.136 4.185 4.320 0.002 0.000 0.204 374 K C 1.310 177.955 176.600 0.074 0.000 1.048 374 K CA 1.303 57.632 56.287 0.071 0.000 0.940 374 K CB -0.258 32.273 32.500 0.051 0.000 0.729 374 K HN 0.092 nan 8.250 nan 0.000 0.451 375 D N 0.039 120.496 120.400 0.096 0.000 2.104 375 D HA -0.144 4.497 4.640 0.002 0.000 0.194 375 D C 1.722 178.013 176.300 -0.015 0.000 0.994 375 D CA 1.709 55.730 54.000 0.034 0.000 0.830 375 D CB -0.424 40.392 40.800 0.027 0.000 0.959 375 D HN 0.313 nan 8.370 nan 0.000 0.452 376 A N 0.770 123.589 122.820 -0.002 0.000 1.940 376 A HA -0.245 4.076 4.320 0.002 0.000 0.219 376 A C 2.117 179.769 177.584 0.112 0.000 1.176 376 A CA 1.967 54.010 52.037 0.010 0.000 0.631 376 A CB -0.643 18.413 19.000 0.094 0.000 0.814 376 A HN 0.318 nan 8.150 nan 0.000 0.446 377 E N -0.604 119.650 120.200 0.090 0.000 2.051 377 E HA -0.128 4.223 4.350 0.002 0.000 0.192 377 E C 2.064 178.704 176.600 0.066 0.000 0.991 377 E CA 1.132 57.577 56.400 0.075 0.000 0.799 377 E CB -0.441 29.293 29.700 0.057 0.000 0.748 377 E HN 0.508 nan 8.360 nan 0.000 0.449 378 G N 0.285 109.125 108.800 0.066 0.000 2.408 378 G HA2 -0.281 3.680 3.960 0.002 0.000 0.217 378 G HA3 -0.281 3.680 3.960 0.002 0.000 0.217 378 G C 1.339 176.279 174.900 0.067 0.000 1.150 378 G CA 0.606 45.736 45.100 0.051 0.000 0.776 378 G HN 0.376 nan 8.290 nan 0.000 0.542 379 F N 1.534 121.448 119.950 -0.061 0.000 2.095 379 F HA -0.043 4.486 4.527 0.002 0.000 0.298 379 F C 2.449 178.220 175.800 -0.047 0.000 1.104 379 F CA 1.286 59.242 58.000 -0.072 0.000 1.232 379 F CB -0.208 38.721 39.000 -0.120 0.000 0.987 379 F HN 0.102 nan 8.300 nan 0.000 0.475 380 I N 0.237 120.815 120.570 0.014 0.000 2.226 380 I HA -0.308 3.863 4.170 0.002 0.000 0.245 380 I C 2.387 178.436 176.117 -0.114 0.000 1.100 380 I CA 1.134 62.386 61.300 -0.081 0.000 1.374 380 I CB -0.543 37.481 38.000 0.041 0.000 1.057 380 I HN 0.069 nan 8.210 nan 0.000 0.413 381 K N 0.688 121.052 120.400 -0.060 0.000 2.032 381 K HA -0.133 4.188 4.320 0.002 0.000 0.209 381 K C 2.054 178.601 176.600 -0.089 0.000 1.048 381 K CA 1.384 57.638 56.287 -0.055 0.000 0.927 381 K CB -0.452 32.033 32.500 -0.025 0.000 0.712 381 K HN 0.265 nan 8.250 nan 0.000 0.441 382 I N 1.866 122.368 120.570 -0.114 0.000 2.226 382 I HA -0.235 3.936 4.170 0.002 0.000 0.245 382 I C 2.280 178.289 176.117 -0.180 0.000 1.100 382 I CA 1.355 62.577 61.300 -0.129 0.000 1.374 382 I CB -1.109 36.818 38.000 -0.123 0.000 1.057 382 I HN 0.227 nan 8.210 nan 0.000 0.413 383 Q N 0.333 119.955 119.800 -0.296 0.000 2.224 383 Q HA -0.045 4.296 4.340 0.002 0.000 0.203 383 Q C 2.221 178.116 176.000 -0.176 0.000 0.970 383 Q CA 1.565 57.185 55.803 -0.305 0.000 0.865 383 Q CB -0.178 28.260 28.738 -0.499 0.000 0.922 383 Q HN 0.558 nan 8.270 nan 0.000 0.445 384 A N 0.203 122.940 122.820 -0.138 0.000 2.132 384 A HA -0.012 4.310 4.320 0.002 0.000 0.213 384 A C 1.993 179.538 177.584 -0.065 0.000 1.154 384 A CA 0.084 52.070 52.037 -0.085 0.000 0.753 384 A CB -0.236 18.725 19.000 -0.065 0.000 0.826 384 A HN 0.273 nan 8.150 nan 0.000 0.469 385 L N 1.543 122.725 121.223 -0.069 0.000 2.010 385 L HA -0.279 4.062 4.340 0.002 0.000 0.219 385 L C 2.660 179.505 176.870 -0.042 0.000 1.077 385 L CA 2.825 57.635 54.840 -0.050 0.000 0.773 385 L CB -0.574 41.454 42.059 -0.051 0.000 0.892 385 L HN 0.621 nan 8.230 nan 0.000 0.436 386 R N -0.750 119.722 120.500 -0.046 0.000 2.115 386 R HA -0.117 4.224 4.340 0.002 0.000 0.230 386 R C 2.114 178.396 176.300 -0.031 0.000 1.111 386 R CA 1.707 57.785 56.100 -0.036 0.000 0.976 386 R CB -0.876 29.401 30.300 -0.037 0.000 0.870 386 R HN 0.465 nan 8.270 nan 0.000 0.445 387 L N 0.472 121.674 121.223 -0.035 0.000 2.156 387 L HA 0.002 4.343 4.340 0.002 0.000 0.208 387 L C 2.669 179.526 176.870 -0.023 0.000 1.095 387 L CA 1.268 56.091 54.840 -0.028 0.000 0.770 387 L CB -0.375 41.666 42.059 -0.030 0.000 0.914 387 L HN 0.184 nan 8.230 nan 0.000 0.439 388 R N -0.435 120.050 120.500 -0.025 0.000 2.090 388 R HA -0.070 4.272 4.340 0.002 0.000 0.228 388 R C 2.298 178.587 176.300 -0.017 0.000 1.110 388 R CA 0.843 56.932 56.100 -0.019 0.000 0.973 388 R CB -0.396 29.891 30.300 -0.021 0.000 0.869 388 R HN 0.128 nan 8.270 nan 0.000 0.440 389 V N 1.237 121.140 119.914 -0.019 0.000 2.343 389 V HA -0.265 3.856 4.120 0.002 0.000 0.247 389 V C 2.507 178.593 176.094 -0.014 0.000 1.051 389 V CA 1.783 64.073 62.300 -0.016 0.000 1.036 389 V CB -0.585 31.228 31.823 -0.017 0.000 0.654 389 V HN 0.318 nan 8.190 nan 0.000 0.451 390 R N 0.323 120.814 120.500 -0.015 0.000 2.094 390 R HA -0.231 4.111 4.340 0.002 0.000 0.239 390 R C 2.314 178.607 176.300 -0.011 0.000 1.137 390 R CA 2.059 58.151 56.100 -0.013 0.000 0.943 390 R CB -0.547 29.744 30.300 -0.014 0.000 0.850 390 R HN 0.479 nan 8.270 nan 0.000 0.433 391 A N 0.910 123.724 122.820 -0.011 0.000 1.933 391 A HA -0.126 4.195 4.320 0.002 0.000 0.218 391 A C 2.266 179.845 177.584 -0.008 0.000 1.175 391 A CA 1.246 53.278 52.037 -0.009 0.000 0.628 391 A CB -0.485 18.509 19.000 -0.009 0.000 0.814 391 A HN 0.368 nan 8.150 nan 0.000 0.444 392 L N -0.734 120.484 121.223 -0.009 0.000 2.056 392 L HA -0.148 4.193 4.340 0.002 0.000 0.207 392 L C 2.519 179.385 176.870 -0.007 0.000 1.078 392 L CA 0.982 55.817 54.840 -0.007 0.000 0.749 392 L CB -0.486 41.568 42.059 -0.008 0.000 0.901 392 L HN 0.239 nan 8.230 nan 0.000 0.433 393 V N -0.536 119.374 119.914 -0.008 0.000 2.343 393 V HA -0.260 3.861 4.120 0.002 0.000 0.247 393 V C 2.319 178.409 176.094 -0.006 0.000 1.051 393 V CA 1.598 63.894 62.300 -0.007 0.000 1.036 393 V CB -0.404 31.414 31.823 -0.008 0.000 0.654 393 V HN 0.362 nan 8.190 nan 0.000 0.451 394 E N 0.051 120.247 120.200 -0.006 0.000 2.401 394 E HA -0.090 4.261 4.350 0.002 0.000 0.199 394 E C 1.001 177.599 176.600 -0.004 0.000 1.023 394 E CA -0.001 56.397 56.400 -0.005 0.000 0.859 394 E CB -0.361 29.336 29.700 -0.005 0.000 0.780 394 E HN 0.666 nan 8.360 nan 0.000 0.523 395 R N 0.000 120.497 120.500 -0.004 0.000 2.786 395 R HA 0.000 4.341 4.340 0.002 0.000 0.208 395 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 395 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535