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 2wl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKVTELGYL GLSVSNLDAW RDYAAGIMGM QVVDDGEDDR IYLRMDRWHH DATA SEQUENCE RIVLHADGSD DLAYIGWRVA GPVELDELAE QLKNAGIPFE VASDADAAER DATA SEQUENCE RVLGLVKLHD PGGNPTEIFY GPQVDTSSPF HPGRPMFGKF VTEGQGLGHI DATA SEQUENCE IIREDDVEEA TRFYRLLGLE GAVEYKFALP NGAVGTPVFM HCNDRHHSLA DATA SEQUENCE FGVGPMDKRI NHLMIEYTHL DDLGYAHDLV RQQKIDVTLQ IGKHSNDEAL DATA SEQUENCE TFYCANPSGW LWEPGWGSRP APAQQEHYLR DIFGHDNEVE GYGLDIPLKG 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 A N 2.590 125.369 122.820 -0.069 0.000 2.445 2 A HA 0.539 4.858 4.320 -0.001 0.000 0.242 2 A C -0.402 177.129 177.584 -0.088 0.000 1.075 2 A CA 0.280 52.274 52.037 -0.073 0.000 0.777 2 A CB 0.088 19.043 19.000 -0.076 0.000 1.013 2 A HN 0.477 nan 8.150 nan 0.000 0.493 3 K N 0.565 120.916 120.400 -0.082 0.000 2.395 3 K HA 0.536 4.856 4.320 -0.001 0.000 0.247 3 K C -0.504 176.044 176.600 -0.087 0.000 0.973 3 K CA -0.924 55.305 56.287 -0.098 0.000 0.828 3 K CB 2.042 34.492 32.500 -0.083 0.000 1.272 3 K HN 0.674 nan 8.250 nan 0.000 0.439 4 V N -0.903 118.945 119.914 -0.111 0.000 2.763 4 V HA 0.051 4.171 4.120 -0.001 0.000 0.306 4 V C 0.929 177.021 176.094 -0.004 0.000 1.059 4 V CA 0.517 62.782 62.300 -0.057 0.000 1.138 4 V CB 0.808 32.583 31.823 -0.080 0.000 0.940 4 V HN 1.062 nan 8.190 nan 0.000 0.489 5 T N -0.153 114.427 114.554 0.042 0.000 2.990 5 T HA 0.345 4.694 4.350 -0.001 0.000 0.249 5 T C 0.300 175.068 174.700 0.114 0.000 1.039 5 T CA 0.515 62.650 62.100 0.059 0.000 1.036 5 T CB -0.270 68.622 68.868 0.040 0.000 0.994 5 T HN 1.136 nan 8.240 nan 0.000 0.489 6 E N 0.270 120.578 120.200 0.181 0.000 2.396 6 E HA 0.461 4.810 4.350 -0.001 0.000 0.280 6 E C -1.710 175.059 176.600 0.281 0.000 1.065 6 E CA -1.218 55.305 56.400 0.204 0.000 0.831 6 E CB 0.609 30.375 29.700 0.111 0.000 1.272 6 E HN 0.051 nan 8.360 nan 0.000 0.443 7 L N 2.508 123.810 121.223 0.131 0.000 2.433 7 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 7 L C 0.806 177.578 176.870 -0.164 0.000 1.120 7 L CA 0.819 55.508 54.840 -0.253 0.000 0.879 7 L CB 0.498 42.318 42.059 -0.398 0.000 1.232 7 L HN 0.840 nan 8.230 nan 0.000 0.454 8 G N 4.919 113.708 108.800 -0.019 0.000 2.408 8 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.213 8 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.213 8 G C -0.064 174.934 174.900 0.162 0.000 1.177 8 G CA 0.912 46.174 45.100 0.269 0.000 0.802 8 G HN 0.676 nan 8.290 nan 0.000 0.533 9 Y N -2.254 118.107 120.300 0.102 0.000 2.625 9 Y HA 0.757 5.307 4.550 -0.001 0.000 0.338 9 Y C -1.330 174.560 175.900 -0.016 0.000 1.123 9 Y CA -1.804 56.321 58.100 0.041 0.000 1.046 9 Y CB 1.175 39.715 38.460 0.133 0.000 1.299 9 Y HN -0.073 nan 8.280 nan 0.000 0.464 10 L N 1.900 123.270 121.223 0.244 0.000 2.381 10 L HA 0.805 5.144 4.340 -0.001 0.000 0.268 10 L C -0.051 176.794 176.870 -0.042 0.000 0.997 10 L CA -1.195 53.682 54.840 0.062 0.000 0.818 10 L CB 2.427 44.471 42.059 -0.024 0.000 1.310 10 L HN 1.027 nan 8.230 nan 0.000 0.416 11 G N 2.702 111.191 108.800 -0.518 0.000 2.368 11 G HA2 0.642 4.601 3.960 -0.001 0.000 0.320 11 G HA3 0.642 4.601 3.960 -0.001 0.000 0.320 11 G C -1.217 173.395 174.900 -0.479 0.000 1.158 11 G CA -0.280 44.239 45.100 -0.968 0.000 0.912 11 G HN 0.179 nan 8.290 nan 0.000 0.456 12 L N 1.185 122.287 121.223 -0.203 0.000 2.365 12 L HA 0.531 4.871 4.340 -0.001 0.000 0.273 12 L C 0.346 177.194 176.870 -0.036 0.000 1.000 12 L CA -0.709 54.070 54.840 -0.102 0.000 0.819 12 L CB 2.136 44.115 42.059 -0.132 0.000 1.284 12 L HN 0.404 nan 8.230 nan 0.000 0.418 13 S N 2.090 117.790 115.700 0.000 0.000 2.438 13 S HA 0.737 5.206 4.470 -0.001 0.000 0.293 13 S C -0.365 174.265 174.600 0.050 0.000 1.141 13 S CA -0.577 57.644 58.200 0.036 0.000 1.080 13 S CB 1.030 64.251 63.200 0.035 0.000 0.978 13 S HN 0.450 nan 8.310 nan 0.000 0.479 14 V N 1.203 121.131 119.914 0.022 0.000 2.962 14 V HA 0.671 4.790 4.120 -0.001 0.000 0.313 14 V C 0.262 176.419 176.094 0.106 0.000 1.099 14 V CA -0.710 61.634 62.300 0.073 0.000 0.971 14 V CB 1.910 33.658 31.823 -0.124 0.000 1.028 14 V HN 0.635 nan 8.190 nan 0.000 0.430 15 S N 1.359 117.154 115.700 0.159 0.000 2.492 15 S HA 0.217 4.687 4.470 -0.001 0.000 0.218 15 S C 0.712 175.374 174.600 0.103 0.000 1.016 15 S CA 0.384 58.648 58.200 0.108 0.000 0.916 15 S CB -0.164 63.091 63.200 0.092 0.000 0.791 15 S HN 0.862 nan 8.310 nan 0.000 0.513 16 N N 1.277 120.073 118.700 0.159 0.000 2.664 16 N HA 0.277 5.017 4.740 -0.001 0.000 0.257 16 N C 0.126 175.758 175.510 0.204 0.000 1.108 16 N CA -0.195 52.930 53.050 0.127 0.000 0.822 16 N CB 1.006 39.525 38.487 0.053 0.000 1.199 16 N HN -0.024 nan 8.380 nan 0.000 0.529 17 L N 2.284 123.589 121.223 0.137 0.000 2.042 17 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 17 L C 1.536 178.488 176.870 0.137 0.000 1.076 17 L CA 1.764 56.681 54.840 0.128 0.000 0.749 17 L CB -0.161 41.926 42.059 0.048 0.000 0.893 17 L HN 0.502 nan 8.230 nan 0.000 0.432 18 D N -0.807 119.644 120.400 0.085 0.000 2.117 18 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 18 D C 2.163 178.492 176.300 0.048 0.000 0.987 18 D CA 1.452 55.487 54.000 0.060 0.000 0.829 18 D CB -0.039 40.781 40.800 0.033 0.000 0.961 18 D HN 0.397 nan 8.370 nan 0.000 0.460 19 A N 0.143 122.971 122.820 0.013 0.000 1.930 19 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 19 A C 2.126 179.642 177.584 -0.112 0.000 1.175 19 A CA 0.950 52.935 52.037 -0.086 0.000 0.627 19 A CB -1.162 17.724 19.000 -0.189 0.000 0.815 19 A HN 0.275 nan 8.150 nan 0.000 0.443 20 W N -0.051 121.203 121.300 -0.076 0.000 2.374 20 W HA -0.074 4.586 4.660 -0.001 0.000 0.288 20 W C 2.635 179.158 176.519 0.006 0.000 1.218 20 W CA 1.319 58.616 57.345 -0.080 0.000 1.245 20 W CB -0.022 29.378 29.460 -0.099 0.000 1.126 20 W HN 0.257 nan 8.180 nan 0.000 0.545 21 R N -0.028 120.607 120.500 0.226 0.000 2.062 21 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 21 R C 1.632 178.009 176.300 0.129 0.000 1.136 21 R CA 1.672 57.870 56.100 0.164 0.000 0.948 21 R CB -0.781 29.585 30.300 0.111 0.000 0.845 21 R HN 0.096 nan 8.270 nan 0.000 0.430 22 D N -0.210 120.243 120.400 0.088 0.000 2.182 22 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 22 D C 1.566 177.912 176.300 0.076 0.000 0.986 22 D CA 1.219 55.258 54.000 0.063 0.000 0.847 22 D CB -0.227 40.593 40.800 0.032 0.000 0.942 22 D HN 0.245 nan 8.370 nan 0.000 0.467 23 Y N 1.246 121.494 120.300 -0.086 0.000 2.138 23 Y HA 0.034 4.584 4.550 -0.000 0.000 0.286 23 Y C 2.372 178.257 175.900 -0.025 0.000 1.115 23 Y CA 1.706 59.716 58.100 -0.150 0.000 1.105 23 Y CB -0.444 37.754 38.460 -0.436 0.000 1.004 23 Y HN -0.072 nan 8.280 nan 0.000 0.494 24 A N 0.350 123.294 122.820 0.206 0.000 1.933 24 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 24 A C 2.225 179.961 177.584 0.254 0.000 1.175 24 A CA 2.109 54.323 52.037 0.295 0.000 0.628 24 A CB -1.392 17.898 19.000 0.484 0.000 0.814 24 A HN 0.623 nan 8.150 nan 0.000 0.444 25 A N -1.026 121.911 122.820 0.194 0.000 1.881 25 A HA 0.360 4.680 4.320 -0.001 0.000 0.210 25 A C 2.400 180.048 177.584 0.107 0.000 1.239 25 A CA 1.341 53.474 52.037 0.160 0.000 0.629 25 A CB -1.310 17.767 19.000 0.127 0.000 0.906 25 A HN 0.681 nan 8.150 nan 0.000 0.460 26 G N -0.244 108.603 108.800 0.079 0.000 2.422 26 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.218 26 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.218 26 G C 1.429 176.375 174.900 0.076 0.000 1.140 26 G CA 1.287 46.424 45.100 0.061 0.000 0.775 26 G HN 0.444 nan 8.290 nan 0.000 0.545 27 I N -0.375 120.220 120.570 0.043 0.000 2.900 27 I HA 0.089 4.258 4.170 -0.001 0.000 0.251 27 I C 2.466 178.659 176.117 0.126 0.000 1.102 27 I CA 0.270 61.601 61.300 0.052 0.000 1.457 27 I CB -0.014 37.921 38.000 -0.109 0.000 1.285 27 I HN -0.011 nan 8.210 nan 0.000 0.459 28 M N 0.264 119.932 119.600 0.113 0.000 2.349 28 M HA 0.160 4.640 4.480 -0.001 0.000 0.266 28 M C 1.641 178.236 176.300 0.492 0.000 1.076 28 M CA 1.193 56.693 55.300 0.333 0.000 1.126 28 M CB -1.008 31.808 32.600 0.360 0.000 1.392 28 M HN 0.510 nan 8.290 nan 0.000 0.440 29 G N 0.394 109.404 108.800 0.350 0.000 2.159 29 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.227 29 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.227 29 G C 0.287 175.521 174.900 0.557 0.000 0.986 29 G CA 0.031 45.331 45.100 0.332 0.000 0.651 29 G HN 0.381 nan 8.290 nan 0.000 0.523 30 M N 0.227 120.151 119.600 0.540 0.000 2.207 30 M HA 0.307 4.787 4.480 -0.001 0.000 0.311 30 M C 0.725 177.247 176.300 0.370 0.000 1.127 30 M CA 0.286 55.882 55.300 0.493 0.000 1.181 30 M CB 0.657 33.426 32.600 0.281 0.000 1.409 30 M HN 0.294 nan 8.290 nan 0.000 0.461 31 Q N 1.337 121.383 119.800 0.410 0.000 2.290 31 Q HA 0.400 4.739 4.340 -0.001 0.000 0.259 31 Q C -1.549 174.562 176.000 0.185 0.000 0.941 31 Q CA -0.624 55.312 55.803 0.222 0.000 0.912 31 Q CB 1.329 30.191 28.738 0.206 0.000 1.244 31 Q HN 0.546 nan 8.270 nan 0.000 0.441 32 V N 4.843 124.838 119.914 0.134 0.000 2.455 32 V HA 0.173 4.293 4.120 -0.001 0.000 0.273 32 V C -0.251 175.907 176.094 0.107 0.000 1.045 32 V CA -0.299 62.073 62.300 0.120 0.000 0.976 32 V CB 1.122 33.005 31.823 0.100 0.000 0.993 32 V HN 0.574 nan 8.190 nan 0.000 0.475 33 V N 4.443 124.429 119.914 0.120 0.000 2.384 33 V HA 0.432 4.552 4.120 -0.001 0.000 0.287 33 V C -0.414 175.798 176.094 0.197 0.000 1.020 33 V CA -0.545 61.827 62.300 0.120 0.000 0.850 33 V CB 1.800 33.623 31.823 0.001 0.000 0.987 33 V HN 0.897 nan 8.190 nan 0.000 0.436 34 D N 3.061 123.553 120.400 0.152 0.000 2.471 34 D HA 0.323 4.962 4.640 -0.001 0.000 0.245 34 D C -0.160 176.231 176.300 0.152 0.000 1.116 34 D CA -0.387 53.695 54.000 0.138 0.000 0.853 34 D CB 1.855 42.699 40.800 0.073 0.000 1.123 34 D HN 0.452 nan 8.370 nan 0.000 0.540 35 D N 2.469 122.995 120.400 0.210 0.000 2.358 35 D HA 0.222 4.862 4.640 -0.001 0.000 0.224 35 D C 1.449 177.812 176.300 0.105 0.000 1.123 35 D CA 0.369 54.471 54.000 0.170 0.000 0.833 35 D CB 0.409 41.341 40.800 0.220 0.000 0.946 35 D HN 0.760 nan 8.370 nan 0.000 0.505 36 G N 1.282 110.130 108.800 0.079 0.000 2.179 36 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 36 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 36 G C 0.210 175.131 174.900 0.035 0.000 0.977 36 G CA -0.159 44.969 45.100 0.047 0.000 0.641 36 G HN 0.378 nan 8.290 nan 0.000 0.533 37 E N 0.920 121.144 120.200 0.041 0.000 2.376 37 E HA 0.321 4.671 4.350 -0.001 0.000 0.266 37 E C 1.248 177.843 176.600 -0.009 0.000 1.009 37 E CA 0.291 56.701 56.400 0.017 0.000 0.902 37 E CB 0.455 30.164 29.700 0.015 0.000 0.972 37 E HN 0.479 nan 8.360 nan 0.000 0.439 38 D N 2.189 122.587 120.400 -0.004 0.000 2.310 38 D HA -0.184 4.456 4.640 -0.001 0.000 0.212 38 D C 0.638 176.929 176.300 -0.015 0.000 0.965 38 D CA 0.902 54.899 54.000 -0.005 0.000 0.879 38 D CB 0.098 40.900 40.800 0.004 0.000 0.921 38 D HN 0.479 nan 8.370 nan 0.000 0.510 39 D N -0.652 119.731 120.400 -0.028 0.000 2.500 39 D HA 0.039 4.678 4.640 -0.001 0.000 0.217 39 D C 0.417 176.665 176.300 -0.085 0.000 1.159 39 D CA -0.379 53.606 54.000 -0.024 0.000 0.828 39 D CB 0.227 41.039 40.800 0.020 0.000 1.039 39 D HN 0.404 nan 8.370 nan 0.000 0.512 40 R N 0.177 120.572 120.500 -0.176 0.000 2.663 40 R HA 0.657 4.996 4.340 -0.001 0.000 0.267 40 R C -1.134 174.918 176.300 -0.413 0.000 1.038 40 R CA -0.990 54.887 56.100 -0.372 0.000 0.886 40 R CB 1.136 31.074 30.300 -0.602 0.000 1.249 40 R HN 0.071 nan 8.270 nan 0.000 0.463 41 I N -2.122 118.143 120.570 -0.509 0.000 3.322 41 I HA 0.664 4.833 4.170 -0.001 0.000 0.313 41 I C -1.451 174.262 176.117 -0.672 0.000 1.129 41 I CA -1.553 59.477 61.300 -0.449 0.000 0.963 41 I CB 2.200 40.109 38.000 -0.151 0.000 1.273 41 I HN 0.597 nan 8.210 nan 0.000 0.473 42 Y N 1.266 121.510 120.300 -0.093 0.000 2.536 42 Y HA 0.714 5.264 4.550 -0.000 0.000 0.347 42 Y C -0.698 175.186 175.900 -0.025 0.000 1.000 42 Y CA -0.884 57.152 58.100 -0.106 0.000 1.051 42 Y CB 1.971 40.345 38.460 -0.144 0.000 1.259 42 Y HN 0.294 nan 8.280 nan 0.000 0.468 43 L N 3.169 124.493 121.223 0.169 0.000 2.296 43 L HA 0.623 4.963 4.340 -0.001 0.000 0.286 43 L C -0.275 176.689 176.870 0.157 0.000 1.023 43 L CA -0.696 54.242 54.840 0.163 0.000 0.812 43 L CB 1.749 43.908 42.059 0.168 0.000 1.223 43 L HN 0.573 nan 8.230 nan 0.000 0.421 44 R N 3.228 123.824 120.500 0.160 0.000 2.589 44 R HA 0.601 4.941 4.340 -0.001 0.000 0.293 44 R C -0.056 176.306 176.300 0.103 0.000 0.963 44 R CA -0.473 55.711 56.100 0.140 0.000 0.905 44 R CB 1.561 31.978 30.300 0.195 0.000 1.144 44 R HN 0.737 nan 8.270 nan 0.000 0.459 45 M N 1.547 121.037 119.600 -0.184 0.000 2.279 45 M HA 0.186 4.665 4.480 -0.001 0.000 0.299 45 M C -0.717 175.072 176.300 -0.851 0.000 0.970 45 M CA -0.059 54.895 55.300 -0.578 0.000 1.065 45 M CB 0.831 32.992 32.600 -0.733 0.000 1.669 45 M HN 0.647 nan 8.290 nan 0.000 0.582 46 D N -1.613 118.498 120.400 -0.482 0.000 3.376 46 D HA 0.214 4.854 4.640 -0.001 0.000 0.344 46 D C 0.414 176.741 176.300 0.045 0.000 1.428 46 D CA -0.694 53.136 54.000 -0.283 0.000 0.949 46 D CB 0.379 41.041 40.800 -0.230 0.000 1.451 46 D HN -0.225 nan 8.370 nan 0.000 0.578 47 R N -1.328 119.259 120.500 0.144 0.000 2.105 47 R HA -0.021 4.318 4.340 -0.001 0.000 0.239 47 R C 0.131 176.618 176.300 0.310 0.000 1.135 47 R CA 0.863 57.107 56.100 0.239 0.000 0.967 47 R CB -0.357 30.089 30.300 0.243 0.000 0.861 47 R HN 0.332 nan 8.270 nan 0.000 0.442 48 W N 0.782 122.090 121.300 0.013 0.000 2.209 48 W HA -0.074 4.586 4.660 -0.001 0.000 0.344 48 W C 1.706 178.228 176.519 0.006 0.000 1.285 48 W CA -0.039 57.305 57.345 -0.002 0.000 1.267 48 W CB -0.225 29.204 29.460 -0.053 0.000 1.167 48 W HN 0.205 nan 8.180 nan 0.000 0.574 49 H N 0.983 120.119 119.070 0.111 0.000 2.321 49 H HA -0.200 4.356 4.556 -0.001 0.000 0.295 49 H C 0.802 176.207 175.328 0.129 0.000 1.102 49 H CA 2.748 58.829 56.048 0.055 0.000 1.266 49 H CB 0.032 29.770 29.762 -0.040 0.000 1.363 49 H HN 0.401 nan 8.280 nan 0.000 0.492 50 H N -3.533 115.583 119.070 0.077 0.000 3.017 50 H HA 0.405 4.961 4.556 -0.001 0.000 0.346 50 H C -0.052 175.390 175.328 0.190 0.000 1.286 50 H CA -1.025 55.053 56.048 0.050 0.000 1.120 50 H CB 1.139 30.927 29.762 0.044 0.000 1.860 50 H HN 0.081 nan 8.280 nan 0.000 0.542 51 R N 0.722 121.311 120.500 0.149 0.000 2.316 51 R HA 0.442 4.781 4.340 -0.001 0.000 0.201 51 R C 0.130 176.567 176.300 0.229 0.000 0.888 51 R CA 0.064 56.205 56.100 0.069 0.000 1.041 51 R CB 0.675 30.871 30.300 -0.173 0.000 1.115 51 R HN 0.574 nan 8.270 nan 0.000 0.559 52 I N 0.855 121.597 120.570 0.286 0.000 2.569 52 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 52 I C -0.809 175.384 176.117 0.127 0.000 1.088 52 I CA -1.062 60.349 61.300 0.185 0.000 1.047 52 I CB 3.086 41.138 38.000 0.087 0.000 1.237 52 I HN -0.389 nan 8.210 nan 0.000 0.421 53 V N 6.712 126.624 119.914 -0.003 0.000 2.394 53 V HA 0.404 4.523 4.120 -0.001 0.000 0.282 53 V C -0.018 175.870 176.094 -0.342 0.000 1.031 53 V CA -0.537 61.613 62.300 -0.249 0.000 0.881 53 V CB 1.553 33.243 31.823 -0.223 0.000 0.982 53 V HN 0.450 nan 8.190 nan 0.000 0.451 54 L N 5.340 126.287 121.223 -0.461 0.000 2.264 54 L HA 0.479 4.819 4.340 -0.001 0.000 0.287 54 L C -0.139 176.472 176.870 -0.432 0.000 1.039 54 L CA -0.418 54.178 54.840 -0.406 0.000 0.829 54 L CB 0.439 42.275 42.059 -0.371 0.000 1.211 54 L HN 0.626 nan 8.230 nan 0.000 0.427 55 H N 3.356 122.307 119.070 -0.200 0.000 2.652 55 H HA 0.254 4.809 4.556 -0.001 0.000 0.298 55 H C 0.076 175.347 175.328 -0.094 0.000 1.076 55 H CA -0.422 55.551 56.048 -0.125 0.000 1.360 55 H CB 1.780 31.504 29.762 -0.064 0.000 1.421 55 H HN 0.654 nan 8.280 nan 0.000 0.464 56 A N 3.704 126.528 122.820 0.007 0.000 3.056 56 A HA 0.047 4.366 4.320 -0.001 0.000 0.274 56 A C 0.697 178.305 177.584 0.040 0.000 1.661 56 A CA -0.495 51.550 52.037 0.014 0.000 1.363 56 A CB -0.669 18.328 19.000 -0.005 0.000 1.139 56 A HN 0.709 nan 8.150 nan 0.000 0.598 57 D N -0.575 119.858 120.400 0.054 0.000 2.407 57 D HA 0.300 4.939 4.640 -0.001 0.000 0.208 57 D C 1.133 177.457 176.300 0.040 0.000 1.083 57 D CA 0.783 54.811 54.000 0.045 0.000 0.844 57 D CB 0.148 40.972 40.800 0.041 0.000 0.967 57 D HN 0.776 nan 8.370 nan 0.000 0.506 58 G N -0.356 108.473 108.800 0.048 0.000 2.213 58 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.226 58 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.226 58 G C 0.413 175.349 174.900 0.059 0.000 0.992 58 G CA 0.228 45.358 45.100 0.050 0.000 0.632 58 G HN 0.620 nan 8.290 nan 0.000 0.511 59 S N -0.018 115.719 115.700 0.061 0.000 2.681 59 S HA 0.588 5.057 4.470 -0.001 0.000 0.270 59 S C -0.602 174.065 174.600 0.111 0.000 1.209 59 S CA 0.180 58.422 58.200 0.072 0.000 0.988 59 S CB 1.162 64.394 63.200 0.053 0.000 1.006 59 S HN 0.177 nan 8.310 nan 0.000 0.558 60 D N 1.791 122.276 120.400 0.142 0.000 2.621 60 D HA 0.388 5.028 4.640 -0.001 0.000 0.274 60 D C -1.330 175.141 176.300 0.285 0.000 1.215 60 D CA -0.221 53.925 54.000 0.244 0.000 0.810 60 D CB 0.683 41.635 40.800 0.253 0.000 1.248 60 D HN 0.460 nan 8.370 nan 0.000 0.517 61 D N 0.272 120.790 120.400 0.197 0.000 2.692 61 D HA 0.224 4.863 4.640 -0.001 0.000 0.303 61 D C -1.159 175.121 176.300 -0.033 0.000 1.278 61 D CA -0.638 53.383 54.000 0.034 0.000 0.852 61 D CB 2.126 42.919 40.800 -0.012 0.000 1.375 61 D HN 0.031 nan 8.370 nan 0.000 0.453 62 L N 1.150 122.257 121.223 -0.193 0.000 2.416 62 L HA 0.546 4.885 4.340 -0.001 0.000 0.272 62 L C 0.718 177.525 176.870 -0.106 0.000 1.161 62 L CA 0.573 55.305 54.840 -0.179 0.000 0.845 62 L CB 0.899 42.810 42.059 -0.246 0.000 1.119 62 L HN 0.520 nan 8.230 nan 0.000 0.464 63 A N 4.602 127.336 122.820 -0.143 0.000 1.963 63 A HA 0.288 4.607 4.320 -0.001 0.000 0.207 63 A C -0.298 177.322 177.584 0.060 0.000 1.243 63 A CA 0.953 52.944 52.037 -0.077 0.000 0.728 63 A CB -0.112 18.806 19.000 -0.137 0.000 0.895 63 A HN 0.823 nan 8.150 nan 0.000 0.467 64 Y N -2.931 117.388 120.300 0.032 0.000 2.624 64 Y HA 0.746 5.296 4.550 -0.001 0.000 0.334 64 Y C -1.165 174.763 175.900 0.045 0.000 1.155 64 Y CA -1.825 56.303 58.100 0.046 0.000 1.046 64 Y CB 0.639 39.146 38.460 0.078 0.000 1.316 64 Y HN -0.036 nan 8.280 nan 0.000 0.457 65 I N 2.014 122.689 120.570 0.176 0.000 2.406 65 I HA 0.671 4.840 4.170 -0.001 0.000 0.290 65 I C 0.046 176.074 176.117 -0.148 0.000 0.999 65 I CA -0.989 60.278 61.300 -0.056 0.000 1.124 65 I CB 2.177 40.134 38.000 -0.072 0.000 1.289 65 I HN 0.957 nan 8.210 nan 0.000 0.441 66 G N 5.419 113.927 108.800 -0.486 0.000 2.437 66 G HA2 0.513 4.472 3.960 -0.001 0.000 0.315 66 G HA3 0.513 4.472 3.960 -0.001 0.000 0.315 66 G C -1.726 172.927 174.900 -0.413 0.000 1.210 66 G CA -0.320 44.340 45.100 -0.735 0.000 0.943 66 G HN 0.525 nan 8.290 nan 0.000 0.471 67 W N 1.839 123.216 121.300 0.129 0.000 2.478 67 W HA 0.539 5.199 4.660 -0.001 0.000 0.318 67 W C 0.691 177.093 176.519 -0.195 0.000 1.062 67 W CA -1.009 56.372 57.345 0.059 0.000 1.210 67 W CB 1.670 31.160 29.460 0.049 0.000 1.325 67 W HN 0.319 nan 8.180 nan 0.000 0.496 68 R N 2.555 122.969 120.500 -0.144 0.000 2.410 68 R HA 0.570 4.910 4.340 -0.001 0.000 0.288 68 R C -0.381 175.763 176.300 -0.260 0.000 1.051 68 R CA -0.410 55.279 56.100 -0.685 0.000 1.021 68 R CB 0.899 30.989 30.300 -0.350 0.000 1.032 68 R HN 0.496 nan 8.270 nan 0.000 0.481 69 V N 0.315 120.067 119.914 -0.270 0.000 3.113 69 V HA 0.609 4.729 4.120 -0.001 0.000 0.316 69 V C 0.775 176.832 176.094 -0.061 0.000 1.125 69 V CA -0.233 62.006 62.300 -0.103 0.000 1.026 69 V CB 1.447 33.231 31.823 -0.065 0.000 1.080 69 V HN 0.910 nan 8.190 nan 0.000 0.444 70 A N 0.985 123.778 122.820 -0.046 0.000 1.933 70 A HA 0.531 4.850 4.320 -0.001 0.000 0.218 70 A C 1.330 178.881 177.584 -0.055 0.000 1.175 70 A CA 1.765 53.781 52.037 -0.034 0.000 0.628 70 A CB -0.799 18.177 19.000 -0.041 0.000 0.814 70 A HN 2.204 nan 8.150 nan 0.000 0.444 71 G N -3.480 105.235 108.800 -0.141 0.000 2.428 71 G HA2 0.414 4.374 3.960 -0.001 0.000 0.304 71 G HA3 0.414 4.374 3.960 -0.001 0.000 0.304 71 G C -2.577 171.905 174.900 -0.696 0.000 1.303 71 G CA 0.147 44.987 45.100 -0.434 0.000 0.825 71 G HN -0.149 nan 8.290 nan 0.000 0.484 72 P HA -0.027 nan 4.420 nan 0.000 0.217 72 P C 2.000 179.141 177.300 -0.264 0.000 1.150 72 P CA 1.193 63.874 63.100 -0.698 0.000 0.832 72 P CB 0.144 31.511 31.700 -0.556 0.000 0.787 73 V N 0.756 120.534 119.914 -0.227 0.000 2.295 73 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 73 V C 2.544 178.574 176.094 -0.107 0.000 1.049 73 V CA 2.182 64.405 62.300 -0.128 0.000 1.024 73 V CB -1.462 30.296 31.823 -0.108 0.000 0.648 73 V HN 0.076 nan 8.190 nan 0.000 0.447 74 E N 0.061 120.187 120.200 -0.123 0.000 2.077 74 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 74 E C 1.944 178.495 176.600 -0.081 0.000 0.989 74 E CA 1.137 57.480 56.400 -0.095 0.000 0.800 74 E CB -0.508 29.137 29.700 -0.093 0.000 0.746 74 E HN 0.418 nan 8.360 nan 0.000 0.452 75 L N 1.175 122.358 121.223 -0.066 0.000 2.012 75 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 75 L C 1.514 178.362 176.870 -0.037 0.000 1.073 75 L CA 2.040 56.874 54.840 -0.010 0.000 0.748 75 L CB -0.591 41.541 42.059 0.122 0.000 0.891 75 L HN 0.033 nan 8.230 nan 0.000 0.431 76 D N -1.011 119.371 120.400 -0.031 0.000 2.144 76 D HA -0.186 4.453 4.640 -0.001 0.000 0.199 76 D C 2.078 178.349 176.300 -0.050 0.000 0.984 76 D CA 1.281 55.268 54.000 -0.023 0.000 0.834 76 D CB 0.116 40.911 40.800 -0.009 0.000 0.955 76 D HN 0.490 nan 8.370 nan 0.000 0.465 77 E N -0.385 119.777 120.200 -0.063 0.000 2.051 77 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 77 E C 1.918 178.459 176.600 -0.098 0.000 0.991 77 E CA 0.456 56.814 56.400 -0.069 0.000 0.799 77 E CB -0.040 29.619 29.700 -0.069 0.000 0.748 77 E HN 0.177 nan 8.360 nan 0.000 0.449 78 L N 0.936 122.086 121.223 -0.122 0.000 2.083 78 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 78 L C 2.197 178.918 176.870 -0.250 0.000 1.083 78 L CA 1.767 56.505 54.840 -0.170 0.000 0.752 78 L CB -0.787 41.173 42.059 -0.166 0.000 0.899 78 L HN 0.036 nan 8.230 nan 0.000 0.433 79 A N -0.931 121.719 122.820 -0.284 0.000 1.883 79 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 79 A C 2.276 179.686 177.584 -0.290 0.000 1.186 79 A CA 1.861 53.591 52.037 -0.512 0.000 0.624 79 A CB -0.664 18.139 19.000 -0.328 0.000 0.822 79 A HN 0.474 nan 8.150 nan 0.000 0.444 80 E N -0.103 120.035 120.200 -0.104 0.000 2.110 80 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 80 E C 2.191 178.773 176.600 -0.030 0.000 0.988 80 E CA 1.755 58.145 56.400 -0.017 0.000 0.804 80 E CB -0.260 29.433 29.700 -0.011 0.000 0.745 80 E HN 0.749 nan 8.360 nan 0.000 0.458 81 Q N -0.300 119.451 119.800 -0.082 0.000 2.050 81 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 81 Q C 2.365 178.327 176.000 -0.064 0.000 0.980 81 Q CA 1.536 57.292 55.803 -0.079 0.000 0.840 81 Q CB -0.189 28.479 28.738 -0.116 0.000 0.898 81 Q HN 0.329 nan 8.270 nan 0.000 0.424 82 L N 0.631 121.782 121.223 -0.121 0.000 2.042 82 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 82 L C 2.536 179.493 176.870 0.144 0.000 1.076 82 L CA 1.269 56.078 54.840 -0.051 0.000 0.749 82 L CB -0.408 41.500 42.059 -0.250 0.000 0.893 82 L HN 0.168 nan 8.230 nan 0.000 0.432 83 K N 0.058 120.595 120.400 0.228 0.000 2.057 83 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 83 K C 1.912 178.591 176.600 0.132 0.000 1.049 83 K CA 1.435 57.898 56.287 0.293 0.000 0.931 83 K CB 0.060 32.744 32.500 0.307 0.000 0.714 83 K HN 0.274 nan 8.250 nan 0.000 0.440 84 N N 0.447 119.193 118.700 0.076 0.000 2.244 84 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 84 N C 1.303 176.834 175.510 0.036 0.000 1.016 84 N CA 1.168 54.243 53.050 0.042 0.000 0.866 84 N CB -0.163 38.334 38.487 0.017 0.000 0.980 84 N HN 0.211 nan 8.380 nan 0.000 0.430 85 A N -0.017 122.827 122.820 0.039 0.000 2.235 85 A HA 0.366 4.686 4.320 -0.001 0.000 0.208 85 A C 1.454 179.071 177.584 0.055 0.000 1.172 85 A CA 0.777 52.836 52.037 0.037 0.000 0.786 85 A CB -0.518 18.498 19.000 0.027 0.000 0.804 85 A HN 0.307 nan 8.150 nan 0.000 0.479 86 G N -0.765 108.078 108.800 0.071 0.000 2.160 86 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.251 86 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.251 86 G C 0.022 174.975 174.900 0.088 0.000 1.008 86 G CA 0.349 45.489 45.100 0.067 0.000 0.724 86 G HN 0.506 nan 8.290 nan 0.000 0.514 87 I N 1.825 122.481 120.570 0.143 0.000 2.312 87 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 87 I C -1.796 174.480 176.117 0.264 0.000 1.031 87 I CA -2.328 59.081 61.300 0.183 0.000 1.293 87 I CB 1.313 39.444 38.000 0.218 0.000 1.403 87 I HN -0.114 nan 8.210 nan 0.000 0.484 88 P HA 0.251 nan 4.420 nan 0.000 0.271 88 P C -1.021 176.421 177.300 0.236 0.000 1.216 88 P CA 0.029 63.188 63.100 0.098 0.000 0.776 88 P CB 0.368 32.090 31.700 0.036 0.000 0.881 89 F N -1.431 118.556 119.950 0.062 0.000 2.668 89 F HA 0.606 5.133 4.527 -0.001 0.000 0.309 89 F C -0.958 174.875 175.800 0.055 0.000 1.117 89 F CA -1.375 56.667 58.000 0.069 0.000 0.951 89 F CB 1.568 40.612 39.000 0.073 0.000 1.323 89 F HN 0.206 nan 8.300 nan 0.000 0.451 90 E N 1.572 121.894 120.200 0.203 0.000 2.166 90 E HA 0.535 4.885 4.350 -0.001 0.000 0.275 90 E C -1.483 175.254 176.600 0.229 0.000 0.941 90 E CA -0.968 55.497 56.400 0.107 0.000 0.784 90 E CB 2.139 31.884 29.700 0.075 0.000 1.115 90 E HN 0.673 nan 8.360 nan 0.000 0.399 91 V N 4.038 124.057 119.914 0.174 0.000 2.370 91 V HA 0.214 4.334 4.120 -0.001 0.000 0.257 91 V C 0.581 176.737 176.094 0.104 0.000 1.064 91 V CA -0.342 62.066 62.300 0.179 0.000 0.975 91 V CB 0.145 32.068 31.823 0.167 0.000 1.067 91 V HN 0.740 nan 8.190 nan 0.000 0.485 92 A N 4.947 127.825 122.820 0.097 0.000 2.483 92 A HA 0.478 4.798 4.320 -0.001 0.000 0.238 92 A C 0.968 178.577 177.584 0.041 0.000 1.070 92 A CA 0.191 52.261 52.037 0.055 0.000 0.770 92 A CB 0.208 19.233 19.000 0.043 0.000 1.008 92 A HN 1.069 nan 8.150 nan 0.000 0.497 93 S N 1.221 116.935 115.700 0.022 0.000 2.589 93 S HA 0.064 4.534 4.470 -0.001 0.000 0.265 93 S C 0.450 175.054 174.600 0.006 0.000 1.342 93 S CA 0.257 58.466 58.200 0.015 0.000 1.005 93 S CB 0.446 63.651 63.200 0.007 0.000 0.909 93 S HN 0.626 nan 8.310 nan 0.000 0.555 94 D N 1.430 121.833 120.400 0.005 0.000 2.149 94 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 94 D C 2.175 178.464 176.300 -0.020 0.000 0.990 94 D CA 1.845 55.840 54.000 -0.007 0.000 0.839 94 D CB -0.837 39.961 40.800 -0.003 0.000 0.948 94 D HN 0.716 nan 8.370 nan 0.000 0.460 95 A N 0.838 123.649 122.820 -0.015 0.000 1.930 95 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 95 A C 1.781 179.348 177.584 -0.028 0.000 1.175 95 A CA 1.546 53.571 52.037 -0.021 0.000 0.627 95 A CB -0.253 18.739 19.000 -0.014 0.000 0.815 95 A HN 0.022 nan 8.150 nan 0.000 0.443 96 D N -0.111 120.274 120.400 -0.025 0.000 2.224 96 D HA 0.077 4.716 4.640 -0.001 0.000 0.205 96 D C 2.137 178.407 176.300 -0.049 0.000 0.965 96 D CA 1.189 55.169 54.000 -0.034 0.000 0.852 96 D CB -0.266 40.519 40.800 -0.025 0.000 0.947 96 D HN 0.418 nan 8.370 nan 0.000 0.494 97 A N 1.072 123.867 122.820 -0.043 0.000 1.873 97 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 97 A C 2.309 179.840 177.584 -0.089 0.000 1.186 97 A CA 1.877 53.877 52.037 -0.061 0.000 0.616 97 A CB -0.707 18.257 19.000 -0.060 0.000 0.823 97 A HN 0.209 nan 8.150 nan 0.000 0.442 98 A N -0.299 122.475 122.820 -0.076 0.000 1.940 98 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 98 A C 2.023 179.552 177.584 -0.092 0.000 1.176 98 A CA 1.851 53.836 52.037 -0.086 0.000 0.631 98 A CB -0.575 18.386 19.000 -0.065 0.000 0.814 98 A HN 0.681 nan 8.150 nan 0.000 0.446 99 E N -0.415 119.742 120.200 -0.071 0.000 2.085 99 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 99 E C 1.771 178.328 176.600 -0.073 0.000 0.994 99 E CA 0.977 57.345 56.400 -0.054 0.000 0.801 99 E CB -0.070 29.606 29.700 -0.040 0.000 0.743 99 E HN 0.399 nan 8.360 nan 0.000 0.453 100 R N 0.148 120.573 120.500 -0.125 0.000 2.323 100 R HA 0.041 4.380 4.340 -0.001 0.000 0.198 100 R C 0.175 176.356 176.300 -0.197 0.000 0.988 100 R CA 0.176 56.151 56.100 -0.208 0.000 1.041 100 R CB -0.031 30.106 30.300 -0.271 0.000 0.926 100 R HN 0.156 nan 8.270 nan 0.000 0.476 101 R N -0.410 119.990 120.500 -0.166 0.000 3.423 101 R HA -0.109 4.230 4.340 -0.001 0.000 0.271 101 R C -0.005 176.167 176.300 -0.214 0.000 1.093 101 R CA 0.911 56.893 56.100 -0.196 0.000 0.730 101 R CB -3.038 27.133 30.300 -0.214 0.000 1.190 101 R HN 0.281 nan 8.270 nan 0.000 0.437 102 V N -3.941 115.859 119.914 -0.191 0.000 3.074 102 V HA 0.540 4.659 4.120 -0.001 0.000 0.314 102 V C 1.556 177.536 176.094 -0.190 0.000 1.117 102 V CA -1.139 61.059 62.300 -0.169 0.000 1.014 102 V CB 2.444 34.209 31.823 -0.097 0.000 1.057 102 V HN 0.024 nan 8.190 nan 0.000 0.438 103 L N 1.503 122.548 121.223 -0.297 0.000 2.179 103 L HA 0.481 4.820 4.340 -0.001 0.000 0.208 103 L C 1.228 177.841 176.870 -0.428 0.000 1.096 103 L CA 1.521 56.148 54.840 -0.357 0.000 0.779 103 L CB -0.115 41.729 42.059 -0.359 0.000 0.922 103 L HN 0.985 nan 8.230 nan 0.000 0.443 104 G N -0.313 108.097 108.800 -0.649 0.000 2.719 104 G HA2 0.561 4.521 3.960 -0.001 0.000 0.298 104 G HA3 0.561 4.521 3.960 -0.001 0.000 0.298 104 G C -2.176 172.684 174.900 -0.068 0.000 1.411 104 G CA -0.248 44.658 45.100 -0.323 0.000 0.991 104 G HN -0.142 nan 8.290 nan 0.000 0.509 105 L N 1.673 122.937 121.223 0.069 0.000 2.526 105 L HA 0.778 5.117 4.340 -0.001 0.000 0.263 105 L C -1.364 175.595 176.870 0.149 0.000 0.943 105 L CA -0.617 54.308 54.840 0.142 0.000 0.859 105 L CB 2.318 44.437 42.059 0.100 0.000 1.313 105 L HN 0.462 nan 8.230 nan 0.000 0.406 106 V N 4.239 124.256 119.914 0.172 0.000 2.555 106 V HA 0.595 4.715 4.120 -0.001 0.000 0.302 106 V C -0.443 175.755 176.094 0.173 0.000 1.038 106 V CA -0.710 61.697 62.300 0.179 0.000 0.887 106 V CB 2.067 33.959 31.823 0.116 0.000 0.991 106 V HN 0.709 nan 8.190 nan 0.000 0.434 107 K N 5.160 125.665 120.400 0.175 0.000 2.345 107 K HA 0.853 5.172 4.320 -0.001 0.000 0.255 107 K C -0.851 175.833 176.600 0.140 0.000 0.934 107 K CA -0.475 55.882 56.287 0.116 0.000 0.801 107 K CB 2.082 34.614 32.500 0.055 0.000 1.137 107 K HN 0.648 nan 8.250 nan 0.000 0.424 108 L N -1.400 119.862 121.223 0.066 0.000 2.741 108 L HA 0.633 4.972 4.340 -0.001 0.000 0.256 108 L C -1.393 175.377 176.870 -0.166 0.000 1.084 108 L CA -1.096 53.802 54.840 0.097 0.000 1.021 108 L CB 1.461 43.659 42.059 0.233 0.000 1.588 108 L HN 0.515 nan 8.230 nan 0.000 0.368 109 H N -0.506 118.585 119.070 0.035 0.000 2.851 109 H HA 0.550 5.105 4.556 -0.000 0.000 0.372 109 H C -1.435 173.694 175.328 -0.331 0.000 1.158 109 H CA -0.505 55.503 56.048 -0.067 0.000 1.159 109 H CB 1.540 31.258 29.762 -0.073 0.000 1.757 109 H HN 0.792 nan 8.280 nan 0.000 0.546 110 D N 1.748 121.955 120.400 -0.321 0.000 2.411 110 D HA 0.109 4.748 4.640 -0.001 0.000 0.251 110 D C -1.801 174.141 176.300 -0.597 0.000 1.201 110 D CA -2.238 51.199 54.000 -0.939 0.000 0.996 110 D CB 0.399 40.836 40.800 -0.605 0.000 1.101 110 D HN 0.197 nan 8.370 nan 0.000 0.504 111 P HA 0.090 nan 4.420 nan 0.000 0.226 111 P C 1.224 178.398 177.300 -0.211 0.000 1.153 111 P CA 1.383 64.278 63.100 -0.341 0.000 0.777 111 P CB 0.048 31.579 31.700 -0.282 0.000 0.794 112 G N -1.352 107.333 108.800 -0.191 0.000 2.920 112 G HA2 0.243 4.202 3.960 -0.001 0.000 0.208 112 G HA3 0.243 4.202 3.960 -0.001 0.000 0.208 112 G C 1.148 176.005 174.900 -0.073 0.000 1.159 112 G CA 0.404 45.437 45.100 -0.113 0.000 0.784 112 G HN 0.370 nan 8.290 nan 0.000 0.535 113 G N -0.238 108.516 108.800 -0.077 0.000 2.176 113 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 113 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 113 G C 0.150 175.123 174.900 0.121 0.000 0.979 113 G CA -0.029 45.059 45.100 -0.020 0.000 0.641 113 G HN 0.591 nan 8.290 nan 0.000 0.530 114 N N 2.362 121.113 118.700 0.084 0.000 2.452 114 N HA 0.455 5.195 4.740 -0.001 0.000 0.266 114 N C -2.642 172.945 175.510 0.128 0.000 1.175 114 N CA -0.913 52.206 53.050 0.116 0.000 0.945 114 N CB 0.881 39.428 38.487 0.100 0.000 1.063 114 N HN 0.125 nan 8.380 nan 0.000 0.472 115 P HA 0.040 nan 4.420 nan 0.000 0.267 115 P C -0.876 176.431 177.300 0.012 0.000 1.209 115 P CA 0.261 63.266 63.100 -0.159 0.000 0.763 115 P CB 0.714 32.397 31.700 -0.028 0.000 0.816 116 T N 3.516 118.061 114.554 -0.015 0.000 2.848 116 T HA 0.388 4.738 4.350 -0.001 0.000 0.285 116 T C -0.552 174.273 174.700 0.207 0.000 0.995 116 T CA -0.669 61.560 62.100 0.215 0.000 0.970 116 T CB 1.331 70.400 68.868 0.334 0.000 0.976 116 T HN 0.293 nan 8.240 nan 0.000 0.441 117 E N 2.222 122.588 120.200 0.277 0.000 2.266 117 E HA 0.597 4.946 4.350 -0.001 0.000 0.268 117 E C -0.872 175.941 176.600 0.354 0.000 0.879 117 E CA -0.780 55.775 56.400 0.258 0.000 0.762 117 E CB 2.444 32.281 29.700 0.228 0.000 1.199 117 E HN 0.476 nan 8.360 nan 0.000 0.422 118 I N 3.349 124.106 120.570 0.312 0.000 2.465 118 I HA 0.494 4.663 4.170 -0.001 0.000 0.291 118 I C -0.730 175.581 176.117 0.324 0.000 1.014 118 I CA -0.910 60.562 61.300 0.286 0.000 1.093 118 I CB 0.764 38.846 38.000 0.137 0.000 1.267 118 I HN 0.471 nan 8.210 nan 0.000 0.431 119 F N 5.599 125.637 119.950 0.146 0.000 2.643 119 F HA 0.791 5.317 4.527 -0.001 0.000 0.314 119 F C -1.527 174.372 175.800 0.164 0.000 1.096 119 F CA -1.102 56.970 58.000 0.120 0.000 0.953 119 F CB 1.404 40.486 39.000 0.138 0.000 1.345 119 F HN 0.422 nan 8.300 nan 0.000 0.468 120 Y N -0.557 119.815 120.300 0.120 0.000 2.576 120 Y HA 0.754 5.304 4.550 -0.001 0.000 0.346 120 Y C 0.103 176.094 175.900 0.152 0.000 1.018 120 Y CA -1.910 56.189 58.100 -0.002 0.000 1.050 120 Y CB 1.715 40.156 38.460 -0.033 0.000 1.280 120 Y HN 1.577 nan 8.280 nan 0.000 0.474 121 G N 2.432 111.332 108.800 0.166 0.000 2.417 121 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.291 121 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.291 121 G C -2.720 172.126 174.900 -0.089 0.000 1.094 121 G CA -0.495 44.620 45.100 0.026 0.000 1.146 121 G HN 0.674 nan 8.290 nan 0.000 0.519 122 P HA 0.141 nan 4.420 nan 0.000 0.272 122 P C 0.191 177.251 177.300 -0.400 0.000 1.223 122 P CA -0.103 62.753 63.100 -0.405 0.000 0.784 122 P CB 0.801 31.846 31.700 -1.092 0.000 0.923 123 Q N 1.490 121.102 119.800 -0.312 0.000 2.289 123 Q HA 0.246 4.585 4.340 -0.001 0.000 0.273 123 Q C -1.091 174.794 176.000 -0.193 0.000 1.029 123 Q CA -0.196 55.479 55.803 -0.213 0.000 0.896 123 Q CB 0.290 28.915 28.738 -0.190 0.000 1.182 123 Q HN 0.210 nan 8.270 nan 0.000 0.385 124 V N 4.334 124.166 119.914 -0.137 0.000 2.417 124 V HA 0.188 4.308 4.120 -0.001 0.000 0.291 124 V C -0.709 175.404 176.094 0.031 0.000 1.024 124 V CA -0.725 61.544 62.300 -0.052 0.000 0.861 124 V CB 1.781 33.562 31.823 -0.069 0.000 0.985 124 V HN 0.779 nan 8.190 nan 0.000 0.436 125 D N 2.789 123.245 120.400 0.094 0.000 3.133 125 D HA 0.196 4.836 4.640 -0.001 0.000 0.288 125 D C 1.367 177.727 176.300 0.100 0.000 1.346 125 D CA -0.013 54.046 54.000 0.099 0.000 0.934 125 D CB 1.035 41.914 40.800 0.132 0.000 1.042 125 D HN 0.530 nan 8.370 nan 0.000 0.506 126 T N -0.800 113.803 114.554 0.082 0.000 2.803 126 T HA -0.172 4.178 4.350 -0.001 0.000 0.269 126 T C 2.094 176.836 174.700 0.071 0.000 1.052 126 T CA 1.565 63.715 62.100 0.083 0.000 1.136 126 T CB 0.061 68.969 68.868 0.067 0.000 0.864 126 T HN 0.356 nan 8.240 nan 0.000 0.467 127 S N 0.268 116.002 115.700 0.057 0.000 2.447 127 S HA 0.072 4.542 4.470 -0.001 0.000 0.233 127 S C 1.228 175.855 174.600 0.045 0.000 1.006 127 S CA 0.240 58.467 58.200 0.045 0.000 0.957 127 S CB -0.042 63.178 63.200 0.034 0.000 0.773 127 S HN 0.219 nan 8.310 nan 0.000 0.507 128 S N 3.729 119.466 115.700 0.061 0.000 2.577 128 S HA 0.483 4.953 4.470 -0.001 0.000 0.294 128 S C -2.723 171.930 174.600 0.089 0.000 1.161 128 S CA -1.825 56.410 58.200 0.058 0.000 1.143 128 S CB 0.571 63.805 63.200 0.057 0.000 0.991 128 S HN 0.281 nan 8.310 nan 0.000 0.475 129 P HA 0.098 nan 4.420 nan 0.000 0.269 129 P C -0.082 177.330 177.300 0.186 0.000 1.215 129 P CA -0.453 62.727 63.100 0.134 0.000 0.780 129 P CB 0.245 32.005 31.700 0.099 0.000 0.898 130 F N 2.839 122.855 119.950 0.110 0.000 2.612 130 F HA 0.015 4.541 4.527 -0.001 0.000 0.389 130 F C 0.190 176.098 175.800 0.180 0.000 1.055 130 F CA 0.614 58.694 58.000 0.135 0.000 1.232 130 F CB -0.220 38.859 39.000 0.132 0.000 1.044 130 F HN 0.346 nan 8.300 nan 0.000 0.560 131 H N 7.598 126.239 119.070 -0.715 0.000 2.991 131 H HA 0.429 4.984 4.556 -0.001 0.000 0.304 131 H C -2.647 172.190 175.328 -0.819 0.000 1.040 131 H CA -2.591 53.083 56.048 -0.623 0.000 1.410 131 H CB 0.968 30.574 29.762 -0.260 0.000 1.529 131 H HN 0.351 nan 8.280 nan 0.000 0.509 132 P HA 0.075 nan 4.420 nan 0.000 0.269 132 P C 1.037 178.100 177.300 -0.395 0.000 1.209 132 P CA 0.149 62.844 63.100 -0.675 0.000 0.776 132 P CB 1.107 32.578 31.700 -0.382 0.000 0.876 133 G N 2.637 111.365 108.800 -0.119 0.000 2.498 133 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.219 133 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.219 133 G C 0.528 175.383 174.900 -0.075 0.000 1.119 133 G CA 0.395 45.463 45.100 -0.053 0.000 0.766 133 G HN 0.651 nan 8.290 nan 0.000 0.552 134 R N -1.633 118.795 120.500 -0.120 0.000 2.799 134 R HA 0.606 4.946 4.340 -0.001 0.000 0.270 134 R C -3.433 172.691 176.300 -0.292 0.000 1.010 134 R CA -2.406 53.603 56.100 -0.152 0.000 0.916 134 R CB -0.240 30.017 30.300 -0.071 0.000 1.228 134 R HN -0.255 nan 8.270 nan 0.000 0.469 135 P HA 0.093 nan 4.420 nan 0.000 0.265 135 P C -0.857 176.097 177.300 -0.577 0.000 1.193 135 P CA 0.332 63.197 63.100 -0.391 0.000 0.765 135 P CB 0.467 31.984 31.700 -0.305 0.000 0.823 136 M N 2.452 121.764 119.600 -0.480 0.000 2.465 136 M HA 0.332 4.811 4.480 -0.001 0.000 0.316 136 M C 0.467 176.505 176.300 -0.437 0.000 1.121 136 M CA -0.565 54.461 55.300 -0.456 0.000 0.934 136 M CB 1.712 34.138 32.600 -0.290 0.000 1.692 136 M HN 0.226 nan 8.290 nan 0.000 0.444 137 F N 0.404 120.156 119.950 -0.330 0.000 2.186 137 F HA 0.069 4.596 4.527 -0.001 0.000 0.299 137 F C 1.636 177.093 175.800 -0.572 0.000 1.090 137 F CA 1.362 59.173 58.000 -0.315 0.000 1.307 137 F CB -0.059 38.817 39.000 -0.206 0.000 1.019 137 F HN 0.685 nan 8.300 nan 0.000 0.489 138 G N -1.524 107.027 108.800 -0.416 0.000 3.366 138 G HA2 0.518 4.478 3.960 -0.001 0.000 0.179 138 G HA3 0.518 4.478 3.960 -0.001 0.000 0.179 138 G C -0.668 174.127 174.900 -0.176 0.000 1.143 138 G CA -0.418 44.338 45.100 -0.574 0.000 0.810 138 G HN -0.240 nan 8.290 nan 0.000 0.697 139 K N -1.107 119.261 120.400 -0.054 0.000 2.318 139 K HA 0.580 4.899 4.320 -0.001 0.000 0.265 139 K C -1.633 174.893 176.600 -0.123 0.000 1.055 139 K CA -0.720 55.544 56.287 -0.039 0.000 0.896 139 K CB 0.793 33.326 32.500 0.056 0.000 1.479 139 K HN 0.280 nan 8.250 nan 0.000 0.449 140 F N 0.311 120.266 119.950 0.009 0.000 2.377 140 F HA 0.299 4.825 4.527 -0.001 0.000 0.328 140 F C 0.624 176.381 175.800 -0.072 0.000 1.094 140 F CA -0.847 57.116 58.000 -0.062 0.000 1.093 140 F CB 1.021 39.887 39.000 -0.222 0.000 1.214 140 F HN -0.097 nan 8.300 nan 0.000 0.518 141 V N 2.177 122.167 119.914 0.126 0.000 2.387 141 V HA 0.200 4.320 4.120 -0.001 0.000 0.260 141 V C 0.500 176.571 176.094 -0.039 0.000 1.054 141 V CA 0.681 63.000 62.300 0.033 0.000 0.967 141 V CB 0.206 32.034 31.823 0.008 0.000 1.036 141 V HN 1.074 nan 8.190 nan 0.000 0.481 142 T N 0.347 114.859 114.554 -0.070 0.000 3.254 142 T HA 0.149 4.498 4.350 -0.001 0.000 0.267 142 T C 0.648 175.270 174.700 -0.130 0.000 0.946 142 T CA -0.182 61.822 62.100 -0.160 0.000 0.991 142 T CB -0.205 68.498 68.868 -0.275 0.000 1.205 142 T HN 0.458 nan 8.240 nan 0.000 0.494 143 E N 1.961 122.121 120.200 -0.065 0.000 2.614 143 E HA 0.339 4.689 4.350 -0.001 0.000 0.245 143 E C 1.372 177.978 176.600 0.009 0.000 1.039 143 E CA 1.151 57.546 56.400 -0.007 0.000 0.948 143 E CB -0.672 29.046 29.700 0.029 0.000 0.937 143 E HN 0.718 nan 8.360 nan 0.000 0.498 144 G N 4.017 112.838 108.800 0.034 0.000 2.189 144 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.267 144 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.267 144 G C 0.661 175.576 174.900 0.024 0.000 0.975 144 G CA 0.711 45.839 45.100 0.047 0.000 0.644 144 G HN 0.644 nan 8.290 nan 0.000 0.537 145 Q N -0.434 119.357 119.800 -0.015 0.000 2.189 145 Q HA 0.437 4.777 4.340 -0.001 0.000 0.223 145 Q C 1.374 177.340 176.000 -0.056 0.000 0.828 145 Q CA 0.261 56.052 55.803 -0.020 0.000 0.967 145 Q CB 1.373 30.093 28.738 -0.030 0.000 1.139 145 Q HN 1.564 nan 8.270 nan 0.000 0.497 146 G N 1.669 110.401 108.800 -0.112 0.000 2.752 146 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.234 146 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.234 146 G C 0.387 175.118 174.900 -0.282 0.000 1.367 146 G CA 0.005 44.985 45.100 -0.200 0.000 0.879 146 G HN 0.304 nan 8.290 nan 0.000 0.563 147 L N -1.500 119.530 121.223 -0.321 0.000 2.291 147 L HA 0.590 4.930 4.340 -0.001 0.000 0.214 147 L C 1.498 178.170 176.870 -0.331 0.000 1.120 147 L CA 2.136 56.760 54.840 -0.360 0.000 0.799 147 L CB -0.710 41.140 42.059 -0.348 0.000 0.925 147 L HN 2.443 nan 8.230 nan 0.000 0.446 148 G N -1.098 107.548 108.800 -0.256 0.000 2.403 148 G HA2 0.166 4.126 3.960 -0.001 0.000 0.223 148 G HA3 0.166 4.126 3.960 -0.001 0.000 0.223 148 G C -1.448 173.360 174.900 -0.153 0.000 1.287 148 G CA -0.244 44.700 45.100 -0.261 0.000 0.982 148 G HN 0.768 nan 8.290 nan 0.000 0.471 149 H N -0.834 118.141 119.070 -0.158 0.000 2.865 149 H HA 0.797 5.352 4.556 -0.001 0.000 0.372 149 H C -0.782 174.484 175.328 -0.104 0.000 1.173 149 H CA -0.659 55.328 56.048 -0.102 0.000 1.147 149 H CB 2.401 32.088 29.762 -0.126 0.000 1.805 149 H HN 1.045 nan 8.280 nan 0.000 0.553 150 I N -0.033 120.626 120.570 0.149 0.000 2.647 150 I HA 0.511 4.681 4.170 -0.001 0.000 0.295 150 I C -1.030 175.071 176.117 -0.027 0.000 1.078 150 I CA -1.254 60.037 61.300 -0.016 0.000 1.048 150 I CB 2.459 40.423 38.000 -0.060 0.000 1.239 150 I HN 0.444 nan 8.210 nan 0.000 0.421 151 I N 6.002 126.452 120.570 -0.200 0.000 2.359 151 I HA 0.499 4.669 4.170 -0.001 0.000 0.294 151 I C -0.155 175.942 176.117 -0.034 0.000 0.987 151 I CA -0.693 60.550 61.300 -0.094 0.000 1.225 151 I CB 1.649 39.610 38.000 -0.065 0.000 1.366 151 I HN 0.600 nan 8.210 nan 0.000 0.466 152 I N 3.241 123.835 120.570 0.041 0.000 3.042 152 I HA 0.574 4.744 4.170 -0.001 0.000 0.310 152 I C -0.288 175.864 176.117 0.057 0.000 1.117 152 I CA -1.213 60.105 61.300 0.029 0.000 1.003 152 I CB 1.811 39.833 38.000 0.037 0.000 1.228 152 I HN 0.402 nan 8.210 nan 0.000 0.443 153 R N 2.660 123.169 120.500 0.015 0.000 2.401 153 R HA 0.290 4.630 4.340 -0.001 0.000 0.299 153 R C -1.083 175.207 176.300 -0.017 0.000 1.064 153 R CA 0.120 56.225 56.100 0.010 0.000 1.000 153 R CB 0.420 30.715 30.300 -0.008 0.000 0.973 153 R HN 0.662 nan 8.270 nan 0.000 0.438 154 E N 2.571 122.758 120.200 -0.022 0.000 2.260 154 E HA 0.057 4.407 4.350 -0.001 0.000 0.266 154 E C -0.040 176.534 176.600 -0.043 0.000 0.887 154 E CA -0.470 55.874 56.400 -0.092 0.000 0.777 154 E CB 1.811 31.358 29.700 -0.255 0.000 1.205 154 E HN 0.576 nan 8.360 nan 0.000 0.414 155 D N 0.566 120.935 120.400 -0.051 0.000 2.323 155 D HA -0.084 4.556 4.640 -0.001 0.000 0.209 155 D C -0.112 176.174 176.300 -0.024 0.000 0.973 155 D CA 0.451 54.433 54.000 -0.029 0.000 0.874 155 D CB 0.659 41.439 40.800 -0.033 0.000 0.930 155 D HN 0.183 nan 8.370 nan 0.000 0.521 156 D N 0.456 120.830 120.400 -0.043 0.000 2.421 156 D HA 0.130 4.770 4.640 -0.001 0.000 0.254 156 D C 1.096 177.383 176.300 -0.022 0.000 1.238 156 D CA -0.508 53.477 54.000 -0.025 0.000 0.919 156 D CB 2.187 42.966 40.800 -0.035 0.000 1.152 156 D HN -0.250 nan 8.370 nan 0.000 0.552 157 V N 3.578 123.517 119.914 0.042 0.000 2.295 157 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 157 V C 2.280 178.462 176.094 0.147 0.000 1.049 157 V CA 1.388 63.771 62.300 0.137 0.000 1.024 157 V CB -0.126 31.816 31.823 0.198 0.000 0.648 157 V HN 0.523 nan 8.190 nan 0.000 0.447 158 E N 0.002 120.259 120.200 0.095 0.000 2.051 158 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 158 E C 2.222 178.861 176.600 0.065 0.000 0.991 158 E CA 1.286 57.736 56.400 0.083 0.000 0.799 158 E CB -0.282 29.449 29.700 0.051 0.000 0.748 158 E HN 0.674 nan 8.360 nan 0.000 0.449 159 E N 0.421 120.636 120.200 0.025 0.000 2.085 159 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 159 E C 2.000 178.603 176.600 0.005 0.000 0.994 159 E CA 1.055 57.457 56.400 0.003 0.000 0.801 159 E CB -0.068 29.609 29.700 -0.038 0.000 0.743 159 E HN 0.200 nan 8.360 nan 0.000 0.453 160 A N 0.668 123.458 122.820 -0.050 0.000 1.898 160 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 160 A C 2.366 180.049 177.584 0.166 0.000 1.181 160 A CA 1.842 53.818 52.037 -0.102 0.000 0.620 160 A CB -0.795 17.882 19.000 -0.537 0.000 0.819 160 A HN 0.196 nan 8.150 nan 0.000 0.442 161 T N -0.079 114.629 114.554 0.257 0.000 2.746 161 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 161 T C 2.041 176.862 174.700 0.201 0.000 1.039 161 T CA 1.547 63.868 62.100 0.367 0.000 1.142 161 T CB -0.262 68.784 68.868 0.298 0.000 0.866 161 T HN 0.506 nan 8.240 nan 0.000 0.444 162 R N -0.015 120.560 120.500 0.125 0.000 2.081 162 R HA -0.029 4.310 4.340 -0.001 0.000 0.235 162 R C 2.256 178.575 176.300 0.032 0.000 1.131 162 R CA 1.416 57.554 56.100 0.062 0.000 0.960 162 R CB -0.609 29.719 30.300 0.048 0.000 0.856 162 R HN 0.395 nan 8.270 nan 0.000 0.436 163 F N 0.676 120.554 119.950 -0.119 0.000 2.069 163 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 163 F C 1.752 177.374 175.800 -0.297 0.000 1.113 163 F CA 1.475 59.325 58.000 -0.249 0.000 1.214 163 F CB -0.426 38.342 39.000 -0.388 0.000 0.978 163 F HN -0.076 nan 8.300 nan 0.000 0.474 164 Y N 0.413 120.642 120.300 -0.118 0.000 2.352 164 Y HA -0.086 4.464 4.550 -0.001 0.000 0.292 164 Y C 2.574 178.297 175.900 -0.295 0.000 1.136 164 Y CA 1.382 59.314 58.100 -0.281 0.000 1.227 164 Y CB -0.670 37.758 38.460 -0.054 0.000 0.991 164 Y HN 0.014 nan 8.280 nan 0.000 0.545 165 R N -0.676 119.786 120.500 -0.063 0.000 2.092 165 R HA -0.154 4.185 4.340 -0.001 0.000 0.231 165 R C 2.096 178.291 176.300 -0.175 0.000 1.119 165 R CA 1.210 57.249 56.100 -0.102 0.000 0.970 165 R CB -0.601 29.669 30.300 -0.051 0.000 0.864 165 R HN 0.262 nan 8.270 nan 0.000 0.440 166 L N 0.614 121.692 121.223 -0.241 0.000 2.083 166 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 166 L C 1.668 178.338 176.870 -0.334 0.000 1.083 166 L CA 1.617 56.293 54.840 -0.273 0.000 0.752 166 L CB -0.233 41.648 42.059 -0.297 0.000 0.899 166 L HN 0.089 nan 8.230 nan 0.000 0.433 167 L N -0.247 120.694 121.223 -0.470 0.000 2.376 167 L HA 0.183 4.523 4.340 -0.001 0.000 0.219 167 L C 1.807 178.493 176.870 -0.307 0.000 1.133 167 L CA 1.267 55.839 54.840 -0.448 0.000 0.816 167 L CB -0.807 40.877 42.059 -0.624 0.000 0.933 167 L HN 0.516 nan 8.230 nan 0.000 0.449 168 G N -2.059 106.590 108.800 -0.252 0.000 2.192 168 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.193 168 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.193 168 G C 0.139 174.938 174.900 -0.168 0.000 0.999 168 G CA -0.189 44.804 45.100 -0.179 0.000 0.659 168 G HN 0.160 nan 8.290 nan 0.000 0.503 169 L N 1.007 122.107 121.223 -0.205 0.000 2.464 169 L HA 0.640 4.980 4.340 -0.001 0.000 0.264 169 L C 0.678 177.425 176.870 -0.204 0.000 1.199 169 L CA 0.328 55.047 54.840 -0.202 0.000 0.818 169 L CB 0.625 42.550 42.059 -0.223 0.000 1.102 169 L HN 0.259 nan 8.230 nan 0.000 0.473 170 E N -0.093 119.904 120.200 -0.339 0.000 2.288 170 E HA 0.801 5.151 4.350 -0.001 0.000 0.268 170 E C -0.395 175.864 176.600 -0.568 0.000 0.885 170 E CA -0.605 55.569 56.400 -0.376 0.000 0.767 170 E CB 2.211 31.734 29.700 -0.296 0.000 1.220 170 E HN 0.722 nan 8.360 nan 0.000 0.427 171 G N 0.296 108.941 108.800 -0.259 0.000 2.324 171 G HA2 0.569 4.529 3.960 -0.001 0.000 0.293 171 G HA3 0.569 4.529 3.960 -0.001 0.000 0.293 171 G C -1.705 173.171 174.900 -0.039 0.000 1.297 171 G CA -0.058 44.961 45.100 -0.135 0.000 0.853 171 G HN 0.723 nan 8.290 nan 0.000 0.535 172 A N -1.822 120.998 122.820 0.001 0.000 2.506 172 A HA 0.840 5.159 4.320 -0.001 0.000 0.305 172 A C -0.658 176.945 177.584 0.032 0.000 1.166 172 A CA 0.036 52.077 52.037 0.007 0.000 0.638 172 A CB 0.441 19.446 19.000 0.007 0.000 1.336 172 A HN 1.946 nan 8.150 nan 0.000 0.493 173 V N 1.270 121.199 119.914 0.025 0.000 2.599 173 V HA 0.087 4.207 4.120 -0.001 0.000 0.300 173 V C 0.873 177.030 176.094 0.104 0.000 1.034 173 V CA 1.216 63.554 62.300 0.062 0.000 1.115 173 V CB 0.596 32.423 31.823 0.007 0.000 0.934 173 V HN 0.916 nan 8.190 nan 0.000 0.485 174 E N 2.887 123.234 120.200 0.245 0.000 2.562 174 E HA 0.226 4.576 4.350 -0.001 0.000 0.214 174 E C -1.027 175.625 176.600 0.087 0.000 0.979 174 E CA 0.094 56.583 56.400 0.148 0.000 1.002 174 E CB 0.843 30.618 29.700 0.125 0.000 1.048 174 E HN 0.725 nan 8.360 nan 0.000 0.488 175 Y N 0.087 120.429 120.300 0.069 0.000 2.534 175 Y HA 0.349 4.899 4.550 -0.001 0.000 0.345 175 Y C -0.824 174.990 175.900 -0.143 0.000 1.031 175 Y CA -0.973 57.063 58.100 -0.106 0.000 1.022 175 Y CB 1.893 40.166 38.460 -0.312 0.000 1.292 175 Y HN -0.347 nan 8.280 nan 0.000 0.459 176 K N 3.409 123.788 120.400 -0.035 0.000 2.572 176 K HA 0.419 4.739 4.320 -0.001 0.000 0.244 176 K C -1.694 174.883 176.600 -0.039 0.000 0.965 176 K CA -0.370 55.913 56.287 -0.007 0.000 0.943 176 K CB 0.986 33.496 32.500 0.016 0.000 1.154 176 K HN 0.304 nan 8.250 nan 0.000 0.447 177 F N 1.315 121.376 119.950 0.185 0.000 2.399 177 F HA 0.462 4.989 4.527 -0.001 0.000 0.328 177 F C 0.772 176.631 175.800 0.098 0.000 1.084 177 F CA -0.885 57.202 58.000 0.145 0.000 1.053 177 F CB 1.255 40.317 39.000 0.104 0.000 1.209 177 F HN 0.408 nan 8.300 nan 0.000 0.502 178 A N 4.136 127.141 122.820 0.308 0.000 2.276 178 A HA 0.697 5.017 4.320 -0.001 0.000 0.300 178 A C -0.751 176.917 177.584 0.141 0.000 1.235 178 A CA -0.356 51.789 52.037 0.180 0.000 0.867 178 A CB -0.081 19.005 19.000 0.143 0.000 1.137 178 A HN 0.759 nan 8.150 nan 0.000 0.527 179 L N 3.666 124.954 121.223 0.107 0.000 2.301 179 L HA 0.495 4.835 4.340 -0.001 0.000 0.264 179 L C -1.113 175.790 176.870 0.055 0.000 1.016 179 L CA -1.981 52.902 54.840 0.073 0.000 0.821 179 L CB 2.114 44.215 42.059 0.069 0.000 1.346 179 L HN 0.544 nan 8.230 nan 0.000 0.429 180 P HA -0.113 nan 4.420 nan 0.000 0.216 180 P C 0.277 177.595 177.300 0.031 0.000 1.153 180 P CA 1.282 64.402 63.100 0.033 0.000 0.848 180 P CB -0.122 31.593 31.700 0.025 0.000 0.787 181 N N -0.677 118.042 118.700 0.031 0.000 2.362 181 N HA 0.230 4.969 4.740 -0.001 0.000 0.211 181 N C 1.159 176.686 175.510 0.029 0.000 1.170 181 N CA 0.437 53.503 53.050 0.027 0.000 0.828 181 N CB -0.811 37.690 38.487 0.023 0.000 1.034 181 N HN 0.256 nan 8.380 nan 0.000 0.475 182 G N -1.966 106.854 108.800 0.033 0.000 2.159 182 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.256 182 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.256 182 G C 0.151 175.074 174.900 0.039 0.000 0.977 182 G CA 0.065 45.185 45.100 0.034 0.000 0.652 182 G HN 0.812 nan 8.290 nan 0.000 0.531 183 A N -0.622 122.224 122.820 0.043 0.000 2.293 183 A HA 0.921 5.240 4.320 -0.001 0.000 0.302 183 A C 0.471 178.095 177.584 0.067 0.000 1.119 183 A CA 0.112 52.178 52.037 0.049 0.000 0.823 183 A CB 1.458 20.486 19.000 0.046 0.000 1.097 183 A HN 1.800 nan 8.150 nan 0.000 0.491 184 V N -0.639 119.319 119.914 0.073 0.000 2.628 184 V HA 0.850 4.970 4.120 -0.001 0.000 0.306 184 V C 0.393 176.561 176.094 0.122 0.000 1.045 184 V CA -0.217 62.145 62.300 0.102 0.000 0.905 184 V CB 1.213 33.087 31.823 0.084 0.000 0.997 184 V HN 1.258 nan 8.190 nan 0.000 0.436 185 G N 1.810 110.723 108.800 0.190 0.000 2.333 185 G HA2 0.540 4.499 3.960 -0.001 0.000 0.290 185 G HA3 0.540 4.499 3.960 -0.001 0.000 0.290 185 G C 0.222 175.268 174.900 0.242 0.000 1.150 185 G CA 0.161 45.395 45.100 0.224 0.000 0.895 185 G HN 1.344 nan 8.290 nan 0.000 0.444 186 T N 1.077 115.732 114.554 0.168 0.000 3.466 186 T HA 0.454 4.804 4.350 -0.001 0.000 0.297 186 T C -2.454 172.316 174.700 0.117 0.000 1.640 186 T CA -1.681 60.499 62.100 0.134 0.000 1.631 186 T CB 1.464 70.371 68.868 0.066 0.000 0.928 186 T HN 0.370 nan 8.240 nan 0.000 0.688 187 P HA 0.304 nan 4.420 nan 0.000 0.271 187 P C -0.336 176.906 177.300 -0.097 0.000 1.216 187 P CA -0.305 62.790 63.100 -0.008 0.000 0.776 187 P CB 1.210 32.919 31.700 0.014 0.000 0.881 188 V N 4.207 123.854 119.914 -0.445 0.000 2.427 188 V HA 0.367 4.487 4.120 -0.001 0.000 0.286 188 V C -0.016 175.564 176.094 -0.857 0.000 1.034 188 V CA -0.219 61.777 62.300 -0.506 0.000 0.893 188 V CB 0.371 31.817 31.823 -0.628 0.000 0.982 188 V HN 0.375 nan 8.190 nan 0.000 0.452 189 F N 4.657 124.391 119.950 -0.360 0.000 2.520 189 F HA 0.748 5.274 4.527 -0.000 0.000 0.322 189 F C 0.152 175.833 175.800 -0.199 0.000 1.103 189 F CA -0.566 57.233 58.000 -0.335 0.000 0.926 189 F CB 1.948 40.764 39.000 -0.307 0.000 1.154 189 F HN 0.229 nan 8.300 nan 0.000 0.453 190 M N 3.144 122.749 119.600 0.009 0.000 2.446 190 M HA 0.441 4.921 4.480 -0.001 0.000 0.294 190 M C -1.376 174.956 176.300 0.053 0.000 1.158 190 M CA -0.757 54.502 55.300 -0.069 0.000 0.899 190 M CB 2.857 35.380 32.600 -0.129 0.000 1.687 190 M HN 0.752 nan 8.290 nan 0.000 0.455 191 H N -0.877 118.214 119.070 0.035 0.000 2.834 191 H HA 0.715 5.271 4.556 -0.001 0.000 0.369 191 H C -0.055 175.281 175.328 0.014 0.000 1.174 191 H CA -1.108 54.965 56.048 0.042 0.000 1.165 191 H CB 1.240 30.999 29.762 -0.005 0.000 1.820 191 H HN 0.860 nan 8.280 nan 0.000 0.558 192 C N 0.138 119.530 119.300 0.154 0.000 4.015 192 C HA 0.495 4.954 4.460 -0.001 0.000 0.323 192 C C -0.291 174.758 174.990 0.098 0.000 1.724 192 C CA 0.228 59.294 59.018 0.081 0.000 1.828 192 C CB -1.715 26.048 27.740 0.038 0.000 3.083 192 C HN 1.016 nan 8.230 nan 0.000 0.640 193 N N -0.458 118.314 118.700 0.120 0.000 3.517 193 N HA 0.264 5.004 4.740 -0.001 0.000 0.329 193 N C -0.384 175.158 175.510 0.053 0.000 1.569 193 N CA -0.223 52.873 53.050 0.077 0.000 0.852 193 N CB -0.257 38.270 38.487 0.068 0.000 1.955 193 N HN -0.180 nan 8.380 nan 0.000 0.555 194 D N -0.794 119.622 120.400 0.026 0.000 2.350 194 D HA -0.053 4.586 4.640 -0.001 0.000 0.216 194 D C 0.059 176.360 176.300 0.003 0.000 0.968 194 D CA 0.594 54.593 54.000 -0.000 0.000 0.894 194 D CB -0.012 40.786 40.800 -0.003 0.000 0.909 194 D HN 0.319 nan 8.370 nan 0.000 0.520 195 R N 0.971 121.488 120.500 0.029 0.000 2.489 195 R HA -0.050 4.289 4.340 -0.001 0.000 0.287 195 R C 1.703 178.046 176.300 0.071 0.000 1.053 195 R CA -0.175 55.953 56.100 0.046 0.000 1.036 195 R CB 0.398 30.727 30.300 0.048 0.000 0.966 195 R HN 0.117 nan 8.270 nan 0.000 0.432 196 H N 4.016 123.083 119.070 -0.006 0.000 2.292 196 H HA -0.190 4.365 4.556 -0.001 0.000 0.292 196 H C -0.231 175.198 175.328 0.169 0.000 1.100 196 H CA 2.321 58.383 56.048 0.023 0.000 1.238 196 H CB 0.238 30.031 29.762 0.051 0.000 1.355 196 H HN 0.732 nan 8.280 nan 0.000 0.484 197 H N -3.227 115.990 119.070 0.245 0.000 3.012 197 H HA 0.335 4.891 4.556 -0.001 0.000 0.367 197 H C -0.243 175.217 175.328 0.220 0.000 1.211 197 H CA -0.238 55.940 56.048 0.216 0.000 1.139 197 H CB 1.507 31.433 29.762 0.274 0.000 1.838 197 H HN -0.029 nan 8.280 nan 0.000 0.550 198 S N 0.795 116.665 115.700 0.284 0.000 2.512 198 S HA 0.155 4.625 4.470 -0.001 0.000 0.216 198 S C 0.109 174.902 174.600 0.321 0.000 1.006 198 S CA -0.087 58.278 58.200 0.275 0.000 0.915 198 S CB 0.097 63.508 63.200 0.351 0.000 0.824 198 S HN 0.471 nan 8.310 nan 0.000 0.497 199 L N 0.553 121.968 121.223 0.321 0.000 2.545 199 L HA 0.813 5.153 4.340 -0.001 0.000 0.258 199 L C -1.775 175.100 176.870 0.007 0.000 0.942 199 L CA -0.363 54.596 54.840 0.199 0.000 0.855 199 L CB 1.429 43.586 42.059 0.162 0.000 1.374 199 L HN -0.040 nan 8.230 nan 0.000 0.411 200 A N 2.939 125.675 122.820 -0.141 0.000 2.606 200 A HA 0.964 5.284 4.320 -0.001 0.000 0.293 200 A C -1.586 175.790 177.584 -0.346 0.000 1.082 200 A CA -0.164 51.499 52.037 -0.624 0.000 0.685 200 A CB 1.293 19.678 19.000 -1.025 0.000 1.284 200 A HN 1.257 nan 8.150 nan 0.000 0.408 201 F N -2.697 117.056 119.950 -0.330 0.000 2.877 201 F HA 0.717 5.244 4.527 -0.000 0.000 0.319 201 F C 0.745 176.456 175.800 -0.148 0.000 1.174 201 F CA -0.447 57.448 58.000 -0.174 0.000 0.903 201 F CB 0.860 39.811 39.000 -0.082 0.000 1.357 201 F HN 1.940 nan 8.300 nan 0.000 0.472 202 G N -0.043 108.888 108.800 0.219 0.000 2.165 202 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.226 202 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.226 202 G C 0.098 175.034 174.900 0.059 0.000 1.035 202 G CA 0.258 45.435 45.100 0.129 0.000 0.744 202 G HN 1.879 nan 8.290 nan 0.000 0.501 203 V N -2.567 117.374 119.914 0.045 0.000 3.608 203 V HA 0.658 4.778 4.120 -0.001 0.000 0.269 203 V C 1.584 177.693 176.094 0.025 0.000 1.245 203 V CA 1.091 63.406 62.300 0.024 0.000 1.138 203 V CB -0.217 31.613 31.823 0.010 0.000 0.841 203 V HN 2.353 nan 8.190 nan 0.000 0.451 204 G N 0.494 109.317 108.800 0.038 0.000 2.466 204 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.316 204 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.316 204 G C -2.934 171.983 174.900 0.027 0.000 1.270 204 G CA -0.513 44.605 45.100 0.030 0.000 0.982 204 G HN 0.430 nan 8.290 nan 0.000 0.506 205 P HA 0.459 nan 4.420 nan 0.000 0.265 205 P C -0.124 177.191 177.300 0.024 0.000 1.193 205 P CA 0.483 63.594 63.100 0.018 0.000 0.765 205 P CB 0.371 32.079 31.700 0.013 0.000 0.823 206 M N 1.753 121.368 119.600 0.025 0.000 2.326 206 M HA 0.161 4.641 4.480 -0.001 0.000 0.306 206 M C 0.793 177.109 176.300 0.027 0.000 1.054 206 M CA -0.509 54.811 55.300 0.033 0.000 0.922 206 M CB 2.227 34.846 32.600 0.032 0.000 1.632 206 M HN 0.235 nan 8.290 nan 0.000 0.436 207 D N 2.069 122.493 120.400 0.039 0.000 2.178 207 D HA -0.014 4.626 4.640 -0.001 0.000 0.202 207 D C -0.159 176.160 176.300 0.031 0.000 0.974 207 D CA 1.697 55.718 54.000 0.036 0.000 0.841 207 D CB 0.596 41.426 40.800 0.049 0.000 0.953 207 D HN 0.441 nan 8.370 nan 0.000 0.478 208 K N -1.557 118.857 120.400 0.023 0.000 2.372 208 K HA 0.438 4.758 4.320 -0.001 0.000 0.251 208 K C 0.843 177.407 176.600 -0.059 0.000 1.055 208 K CA -0.842 55.434 56.287 -0.020 0.000 0.879 208 K CB 1.402 33.879 32.500 -0.039 0.000 1.384 208 K HN -0.305 nan 8.250 nan 0.000 0.465 209 R N 0.224 120.664 120.500 -0.101 0.000 2.120 209 R HA 0.047 4.386 4.340 -0.001 0.000 0.234 209 R C 0.710 176.922 176.300 -0.146 0.000 1.123 209 R CA 1.073 57.112 56.100 -0.102 0.000 0.975 209 R CB -0.082 30.158 30.300 -0.099 0.000 0.866 209 R HN 0.446 nan 8.270 nan 0.000 0.446 210 I N 0.089 120.491 120.570 -0.279 0.000 2.569 210 I HA 0.074 4.244 4.170 -0.001 0.000 0.296 210 I C 0.385 176.378 176.117 -0.207 0.000 1.028 210 I CA -0.401 60.694 61.300 -0.342 0.000 1.082 210 I CB 2.010 39.591 38.000 -0.699 0.000 1.264 210 I HN -0.126 nan 8.210 nan 0.000 0.429 211 N N 4.690 123.392 118.700 0.004 0.000 2.428 211 N HA 0.079 4.818 4.740 -0.001 0.000 0.181 211 N C -0.252 175.574 175.510 0.525 0.000 1.028 211 N CA 0.656 53.850 53.050 0.240 0.000 0.877 211 N CB 0.263 38.902 38.487 0.253 0.000 1.064 211 N HN 0.721 nan 8.380 nan 0.000 0.434 212 H N -1.872 117.435 119.070 0.395 0.000 3.014 212 H HA 0.392 4.947 4.556 -0.001 0.000 0.337 212 H C -1.970 173.617 175.328 0.431 0.000 1.320 212 H CA -1.036 55.357 56.048 0.575 0.000 1.128 212 H CB 0.515 30.582 29.762 0.509 0.000 1.862 212 H HN 0.062 nan 8.280 nan 0.000 0.536 213 L N 2.464 123.971 121.223 0.474 0.000 2.362 213 L HA 0.505 4.844 4.340 -0.001 0.000 0.275 213 L C -0.777 176.018 176.870 -0.125 0.000 0.998 213 L CA -0.830 54.031 54.840 0.035 0.000 0.820 213 L CB 1.546 43.514 42.059 -0.151 0.000 1.270 213 L HN 0.773 nan 8.230 nan 0.000 0.415 214 M N 7.099 126.491 119.600 -0.347 0.000 2.205 214 M HA 0.660 5.139 4.480 -0.001 0.000 0.344 214 M C -1.258 174.718 176.300 -0.541 0.000 1.085 214 M CA -0.364 54.634 55.300 -0.504 0.000 1.001 214 M CB 1.088 33.203 32.600 -0.808 0.000 1.626 214 M HN 0.516 nan 8.290 nan 0.000 0.442 215 I N 0.570 120.850 120.570 -0.483 0.000 2.474 215 I HA 0.710 4.880 4.170 -0.001 0.000 0.294 215 I C -1.080 174.833 176.117 -0.341 0.000 1.005 215 I CA -0.635 60.390 61.300 -0.458 0.000 1.113 215 I CB 1.940 39.605 38.000 -0.558 0.000 1.289 215 I HN 0.904 nan 8.210 nan 0.000 0.436 216 E N 4.661 124.728 120.200 -0.222 0.000 2.176 216 E HA 0.397 4.746 4.350 -0.001 0.000 0.267 216 E C -1.744 174.846 176.600 -0.015 0.000 0.893 216 E CA -0.723 55.607 56.400 -0.117 0.000 0.761 216 E CB 1.492 31.147 29.700 -0.074 0.000 1.133 216 E HN 0.597 nan 8.360 nan 0.000 0.409 217 Y N 1.537 121.947 120.300 0.184 0.000 2.301 217 Y HA 0.051 4.601 4.550 -0.001 0.000 0.325 217 Y C 1.942 177.993 175.900 0.253 0.000 1.203 217 Y CA -0.139 58.042 58.100 0.136 0.000 1.255 217 Y CB 1.516 40.058 38.460 0.137 0.000 1.232 217 Y HN 0.627 nan 8.280 nan 0.000 0.501 218 T N -2.130 112.667 114.554 0.405 0.000 2.951 218 T HA -0.060 4.289 4.350 -0.001 0.000 0.268 218 T C 0.114 175.173 174.700 0.599 0.000 1.073 218 T CA 1.106 63.463 62.100 0.428 0.000 1.134 218 T CB -0.373 68.731 68.868 0.393 0.000 0.884 218 T HN 0.513 nan 8.240 nan 0.000 0.479 219 H N 0.254 119.509 119.070 0.308 0.000 2.505 219 H HA 0.525 5.080 4.556 -0.001 0.000 0.338 219 H C 0.586 175.763 175.328 -0.250 0.000 1.057 219 H CA -1.330 54.757 56.048 0.066 0.000 1.202 219 H CB 1.649 31.411 29.762 -0.001 0.000 1.466 219 H HN -0.025 nan 8.280 nan 0.000 0.499 220 L N 1.967 122.692 121.223 -0.830 0.000 2.043 220 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 220 L C 1.148 177.692 176.870 -0.544 0.000 1.075 220 L CA 1.919 56.105 54.840 -1.091 0.000 0.752 220 L CB -0.328 40.791 42.059 -1.566 0.000 0.891 220 L HN 0.656 nan 8.230 nan 0.000 0.432 221 D N -0.302 119.759 120.400 -0.565 0.000 2.221 221 D HA -0.179 4.460 4.640 -0.001 0.000 0.204 221 D C 1.801 177.791 176.300 -0.516 0.000 0.982 221 D CA 1.256 54.807 54.000 -0.749 0.000 0.857 221 D CB -0.209 39.697 40.800 -1.489 0.000 0.934 221 D HN 0.460 nan 8.370 nan 0.000 0.475 222 D N -0.152 120.052 120.400 -0.327 0.000 2.178 222 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 222 D C 2.125 178.096 176.300 -0.549 0.000 0.974 222 D CA 0.208 53.955 54.000 -0.422 0.000 0.841 222 D CB -0.080 40.251 40.800 -0.783 0.000 0.953 222 D HN 0.168 nan 8.370 nan 0.000 0.478 223 L N 0.714 121.781 121.223 -0.260 0.000 2.093 223 L HA 0.043 4.383 4.340 -0.001 0.000 0.208 223 L C 2.142 179.113 176.870 0.167 0.000 1.085 223 L CA 1.847 56.780 54.840 0.155 0.000 0.755 223 L CB -0.790 41.449 42.059 0.300 0.000 0.904 223 L HN 0.004 nan 8.230 nan 0.000 0.435 224 G N -1.754 107.055 108.800 0.015 0.000 2.402 224 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.216 224 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.216 224 G C 1.611 176.575 174.900 0.107 0.000 1.162 224 G CA 0.886 46.003 45.100 0.028 0.000 0.777 224 G HN 0.540 nan 8.290 nan 0.000 0.539 225 Y N 1.756 122.051 120.300 -0.009 0.000 2.097 225 Y HA -0.089 4.461 4.550 -0.001 0.000 0.282 225 Y C 2.999 178.929 175.900 0.050 0.000 1.152 225 Y CA 1.778 59.906 58.100 0.046 0.000 1.136 225 Y CB -0.116 38.413 38.460 0.115 0.000 0.975 225 Y HN 0.257 nan 8.280 nan 0.000 0.498 226 A N -0.449 122.612 122.820 0.401 0.000 1.902 226 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 226 A C 2.249 180.027 177.584 0.323 0.000 1.181 226 A CA 1.846 54.122 52.037 0.398 0.000 0.623 226 A CB -1.350 17.946 19.000 0.493 0.000 0.818 226 A HN 0.772 nan 8.150 nan 0.000 0.443 227 H N -0.496 118.655 119.070 0.134 0.000 2.357 227 H HA -0.134 4.421 4.556 -0.001 0.000 0.301 227 H C 1.350 176.556 175.328 -0.205 0.000 1.082 227 H CA 1.779 57.666 56.048 -0.267 0.000 1.342 227 H CB -0.045 29.451 29.762 -0.445 0.000 1.389 227 H HN 0.369 nan 8.280 nan 0.000 0.511 228 D N 0.722 121.005 120.400 -0.194 0.000 2.144 228 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 228 D C 2.529 178.699 176.300 -0.218 0.000 0.984 228 D CA 0.433 54.288 54.000 -0.241 0.000 0.834 228 D CB -0.208 40.493 40.800 -0.165 0.000 0.955 228 D HN 0.349 nan 8.370 nan 0.000 0.465 229 L N -0.064 121.069 121.223 -0.150 0.000 2.044 229 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 229 L C 2.299 179.125 176.870 -0.073 0.000 1.075 229 L CA 0.543 55.319 54.840 -0.106 0.000 0.747 229 L CB -0.050 41.986 42.059 -0.038 0.000 0.903 229 L HN -0.073 nan 8.230 nan 0.000 0.435 230 V N -0.081 119.808 119.914 -0.043 0.000 2.332 230 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 230 V C 2.663 178.703 176.094 -0.089 0.000 1.055 230 V CA 1.936 64.231 62.300 -0.009 0.000 1.038 230 V CB -0.581 31.317 31.823 0.125 0.000 0.651 230 V HN 0.425 nan 8.190 nan 0.000 0.450 231 R N 0.050 120.419 120.500 -0.219 0.000 2.075 231 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 231 R C 2.356 178.573 176.300 -0.138 0.000 1.126 231 R CA 1.917 57.881 56.100 -0.227 0.000 0.963 231 R CB -0.632 29.444 30.300 -0.373 0.000 0.858 231 R HN 0.634 nan 8.270 nan 0.000 0.435 232 Q N -0.508 119.213 119.800 -0.131 0.000 2.170 232 Q HA -0.204 4.135 4.340 -0.001 0.000 0.203 232 Q C 1.632 177.593 176.000 -0.065 0.000 0.976 232 Q CA 1.726 57.472 55.803 -0.094 0.000 0.858 232 Q CB 0.053 28.731 28.738 -0.100 0.000 0.907 232 Q HN 0.290 nan 8.270 nan 0.000 0.433 233 Q N -0.177 119.590 119.800 -0.055 0.000 2.432 233 Q HA 0.021 4.360 4.340 -0.001 0.000 0.205 233 Q C 0.355 176.340 176.000 -0.025 0.000 0.945 233 Q CA 1.472 57.255 55.803 -0.032 0.000 0.924 233 Q CB 0.359 29.087 28.738 -0.015 0.000 1.016 233 Q HN 0.375 nan 8.270 nan 0.000 0.503 234 K N -0.502 119.879 120.400 -0.032 0.000 3.230 234 K HA -0.207 4.112 4.320 -0.001 0.000 0.285 234 K C -0.128 176.469 176.600 -0.004 0.000 1.196 234 K CA 1.204 57.479 56.287 -0.021 0.000 0.838 234 K CB -2.993 29.497 32.500 -0.017 0.000 1.262 234 K HN 0.434 nan 8.250 nan 0.000 0.492 235 I N 2.026 122.598 120.570 0.003 0.000 2.556 235 I HA 0.125 4.295 4.170 -0.001 0.000 0.284 235 I C 0.457 176.592 176.117 0.030 0.000 1.114 235 I CA -0.629 60.683 61.300 0.019 0.000 1.418 235 I CB 0.888 38.924 38.000 0.060 0.000 1.394 235 I HN 0.273 nan 8.210 nan 0.000 0.552 236 D N 5.741 126.155 120.400 0.024 0.000 2.487 236 D HA 0.079 4.719 4.640 -0.001 0.000 0.243 236 D C -0.422 175.888 176.300 0.016 0.000 1.154 236 D CA 0.336 54.360 54.000 0.040 0.000 0.876 236 D CB 0.887 41.746 40.800 0.099 0.000 1.161 236 D HN 0.033 nan 8.370 nan 0.000 0.478 237 V N 2.826 122.787 119.914 0.079 0.000 2.357 237 V HA 0.133 4.252 4.120 -0.001 0.000 0.284 237 V C 1.332 177.503 176.094 0.127 0.000 1.018 237 V CA -0.435 61.955 62.300 0.151 0.000 0.841 237 V CB 1.609 33.552 31.823 0.201 0.000 0.991 237 V HN 0.654 nan 8.190 nan 0.000 0.437 238 T N 5.152 119.767 114.554 0.102 0.000 3.009 238 T HA 0.319 4.669 4.350 -0.001 0.000 0.258 238 T C 0.370 175.124 174.700 0.092 0.000 1.063 238 T CA 0.824 62.989 62.100 0.108 0.000 1.139 238 T CB -0.070 68.859 68.868 0.102 0.000 0.890 238 T HN 0.367 nan 8.240 nan 0.000 0.471 239 L N 2.374 123.680 121.223 0.138 0.000 2.406 239 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 239 L C -0.195 176.862 176.870 0.312 0.000 0.980 239 L CA -0.967 53.956 54.840 0.138 0.000 0.831 239 L CB 2.358 44.370 42.059 -0.078 0.000 1.253 239 L HN 0.105 nan 8.230 nan 0.000 0.406 240 Q N 2.317 122.274 119.800 0.262 0.000 2.535 240 Q HA 0.299 4.639 4.340 -0.001 0.000 0.228 240 Q C -0.002 176.181 176.000 0.305 0.000 1.062 240 Q CA -0.628 55.328 55.803 0.254 0.000 0.967 240 Q CB 1.201 30.034 28.738 0.158 0.000 1.273 240 Q HN 0.395 nan 8.270 nan 0.000 0.554 241 I N 1.217 121.876 120.570 0.148 0.000 2.906 241 I HA -0.039 4.130 4.170 -0.001 0.000 0.302 241 I C 0.792 176.865 176.117 -0.074 0.000 1.220 241 I CA 1.340 62.678 61.300 0.064 0.000 1.441 241 I CB -0.954 36.980 38.000 -0.110 0.000 1.336 241 I HN 0.818 nan 8.210 nan 0.000 0.565 242 G N 6.895 115.417 108.800 -0.464 0.000 2.494 242 G HA2 0.399 4.358 3.960 -0.001 0.000 0.308 242 G HA3 0.399 4.358 3.960 -0.001 0.000 0.308 242 G C -1.370 172.693 174.900 -1.396 0.000 1.263 242 G CA -0.655 43.795 45.100 -1.084 0.000 0.840 242 G HN 0.438 nan 8.290 nan 0.000 0.479 243 K N 0.557 120.095 120.400 -1.435 0.000 2.507 243 K HA 0.372 4.691 4.320 -0.001 0.000 0.252 243 K C -0.965 175.379 176.600 -0.425 0.000 0.943 243 K CA -0.795 55.002 56.287 -0.817 0.000 0.808 243 K CB 1.292 33.300 32.500 -0.820 0.000 1.142 243 K HN 0.566 nan 8.250 nan 0.000 0.426 244 H N 0.799 119.884 119.070 0.025 0.000 2.690 244 H HA 0.030 4.585 4.556 -0.001 0.000 0.365 244 H C 0.828 176.085 175.328 -0.117 0.000 1.142 244 H CA 0.258 56.359 56.048 0.089 0.000 1.417 244 H CB 1.451 31.296 29.762 0.140 0.000 1.446 244 H HN 0.593 nan 8.280 nan 0.000 0.599 245 S N 1.475 117.156 115.700 -0.032 0.000 2.453 245 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 245 S C 1.808 175.844 174.600 -0.940 0.000 1.005 245 S CA 0.952 58.839 58.200 -0.521 0.000 0.949 245 S CB 0.067 62.837 63.200 -0.718 0.000 0.774 245 S HN 0.684 nan 8.310 nan 0.000 0.510 246 N N 2.945 121.200 118.700 -0.743 0.000 2.132 246 N HA -0.118 4.621 4.740 -0.001 0.000 0.187 246 N C 0.980 176.073 175.510 -0.695 0.000 1.038 246 N CA 1.820 54.498 53.050 -0.619 0.000 0.846 246 N CB -0.964 37.325 38.487 -0.331 0.000 1.012 246 N HN 0.444 nan 8.380 nan 0.000 0.429 247 D N -0.614 119.341 120.400 -0.742 0.000 2.333 247 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 247 D C -0.093 176.058 176.300 -0.247 0.000 0.984 247 D CA 0.096 53.706 54.000 -0.650 0.000 0.873 247 D CB -0.532 40.047 40.800 -0.368 0.000 0.935 247 D HN 0.480 nan 8.370 nan 0.000 0.521 248 E N -0.895 119.187 120.200 -0.196 0.000 2.660 248 E HA -0.232 4.117 4.350 -0.001 0.000 0.260 248 E C -0.257 176.279 176.600 -0.106 0.000 1.122 248 E CA 0.468 56.785 56.400 -0.137 0.000 0.755 248 E CB -1.625 28.005 29.700 -0.117 0.000 1.345 248 E HN 0.563 nan 8.360 nan 0.000 0.421 249 A N 0.626 123.399 122.820 -0.077 0.000 2.322 249 A HA 0.513 4.833 4.320 -0.001 0.000 0.269 249 A C -0.049 177.523 177.584 -0.021 0.000 1.094 249 A CA -0.451 51.559 52.037 -0.046 0.000 0.807 249 A CB 0.684 19.685 19.000 0.002 0.000 1.047 249 A HN 0.179 nan 8.150 nan 0.000 0.487 250 L N 2.662 123.933 121.223 0.080 0.000 2.261 250 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 250 L C 0.493 177.451 176.870 0.147 0.000 1.059 250 L CA 0.796 55.700 54.840 0.106 0.000 0.816 250 L CB 0.674 42.908 42.059 0.291 0.000 1.191 250 L HN 0.903 nan 8.230 nan 0.000 0.431 251 T N 1.709 116.328 114.554 0.109 0.000 2.883 251 T HA 0.731 5.081 4.350 -0.001 0.000 0.301 251 T C -0.599 174.313 174.700 0.353 0.000 1.158 251 T CA -0.695 61.508 62.100 0.172 0.000 1.007 251 T CB 1.422 70.315 68.868 0.041 0.000 1.186 251 T HN 0.395 nan 8.240 nan 0.000 0.499 252 F N -0.520 119.498 119.950 0.113 0.000 2.620 252 F HA 0.855 5.382 4.527 -0.001 0.000 0.320 252 F C -1.945 173.906 175.800 0.085 0.000 1.069 252 F CA -1.819 56.298 58.000 0.195 0.000 0.953 252 F CB 1.391 40.509 39.000 0.195 0.000 1.322 252 F HN 0.624 nan 8.300 nan 0.000 0.479 253 Y N 1.582 121.932 120.300 0.083 0.000 2.331 253 Y HA 0.570 5.120 4.550 -0.001 0.000 0.334 253 Y C -0.101 175.831 175.900 0.053 0.000 0.960 253 Y CA -0.865 57.199 58.100 -0.061 0.000 1.130 253 Y CB 1.827 40.238 38.460 -0.082 0.000 1.164 253 Y HN 1.088 nan 8.280 nan 0.000 0.458 254 C N 0.632 120.001 119.300 0.114 0.000 2.802 254 C HA 0.963 5.423 4.460 -0.001 0.000 0.307 254 C C 0.200 175.152 174.990 -0.063 0.000 1.222 254 C CA -1.160 57.922 59.018 0.106 0.000 1.580 254 C CB 0.598 28.530 27.740 0.319 0.000 2.119 254 C HN 1.035 nan 8.230 nan 0.000 0.479 255 A N 2.601 125.271 122.820 -0.251 0.000 2.445 255 A HA 0.576 4.895 4.320 -0.001 0.000 0.242 255 A C 0.251 177.561 177.584 -0.456 0.000 1.075 255 A CA 0.018 51.810 52.037 -0.407 0.000 0.777 255 A CB -0.090 18.663 19.000 -0.412 0.000 1.013 255 A HN 1.230 nan 8.150 nan 0.000 0.493 256 N N 0.723 118.963 118.700 -0.768 0.000 2.471 256 N HA 0.577 5.316 4.740 -0.001 0.000 0.288 256 N C -2.744 171.963 175.510 -1.338 0.000 1.220 256 N CA -2.136 49.949 53.050 -1.609 0.000 0.893 256 N CB 0.470 37.778 38.487 -1.965 0.000 1.256 256 N HN 0.100 nan 8.380 nan 0.000 0.534 257 P HA -0.012 nan 4.420 nan 0.000 0.226 257 P C 0.254 177.193 177.300 -0.602 0.000 1.146 257 P CA 1.098 63.504 63.100 -1.156 0.000 0.773 257 P CB 0.189 30.946 31.700 -1.571 0.000 0.772 258 S N -2.075 113.350 115.700 -0.459 0.000 2.575 258 S HA 0.299 4.768 4.470 -0.001 0.000 0.215 258 S C 1.603 176.273 174.600 0.116 0.000 0.966 258 S CA 0.602 58.846 58.200 0.074 0.000 0.911 258 S CB -0.459 63.038 63.200 0.496 0.000 0.780 258 S HN 0.316 nan 8.310 nan 0.000 0.514 259 G N 1.292 110.070 108.800 -0.036 0.000 2.176 259 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.253 259 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.253 259 G C 0.178 175.299 174.900 0.370 0.000 0.979 259 G CA 0.304 45.504 45.100 0.167 0.000 0.641 259 G HN 0.515 nan 8.290 nan 0.000 0.530 260 W N -0.361 121.040 121.300 0.169 0.000 2.600 260 W HA 0.828 5.487 4.660 -0.001 0.000 0.517 260 W C -0.076 176.540 176.519 0.162 0.000 1.750 260 W CA -1.399 56.086 57.345 0.234 0.000 1.805 260 W CB 0.019 29.624 29.460 0.242 0.000 2.314 260 W HN 0.077 nan 8.180 nan 0.000 0.726 261 L N -0.060 121.479 121.223 0.526 0.000 2.346 261 L HA 0.422 4.762 4.340 -0.001 0.000 0.274 261 L C -1.033 176.168 176.870 0.551 0.000 1.007 261 L CA -0.545 54.493 54.840 0.330 0.000 0.818 261 L CB 1.691 43.986 42.059 0.394 0.000 1.284 261 L HN 0.215 nan 8.230 nan 0.000 0.424 262 W N 1.221 122.532 121.300 0.019 0.000 2.627 262 W HA 0.416 5.076 4.660 -0.001 0.000 0.339 262 W C -0.022 176.398 176.519 -0.165 0.000 1.058 262 W CA -0.806 56.547 57.345 0.013 0.000 1.223 262 W CB 1.416 30.901 29.460 0.042 0.000 1.389 262 W HN 0.371 nan 8.180 nan 0.000 0.541 263 E N 4.423 124.545 120.200 -0.130 0.000 2.489 263 E HA 0.316 4.666 4.350 -0.001 0.000 0.232 263 E C -2.423 173.907 176.600 -0.450 0.000 0.990 263 E CA -2.090 53.987 56.400 -0.538 0.000 0.768 263 E CB 1.181 30.326 29.700 -0.926 0.000 1.270 263 E HN -0.083 nan 8.360 nan 0.000 0.423 264 P HA 0.290 nan 4.420 nan 0.000 0.275 264 P C -0.332 176.885 177.300 -0.138 0.000 1.227 264 P CA -0.091 62.844 63.100 -0.275 0.000 0.781 264 P CB 1.513 33.152 31.700 -0.102 0.000 0.906 265 G N 0.618 109.410 108.800 -0.013 0.000 2.645 265 G HA2 0.565 4.524 3.960 -0.001 0.000 0.292 265 G HA3 0.565 4.524 3.960 -0.001 0.000 0.292 265 G C -2.648 172.427 174.900 0.291 0.000 1.415 265 G CA -0.630 44.550 45.100 0.134 0.000 0.785 265 G HN 0.520 nan 8.290 nan 0.000 0.483 266 W N -0.923 120.425 121.300 0.081 0.000 3.167 266 W HA 0.517 5.177 4.660 -0.001 0.000 0.324 266 W C 0.611 177.157 176.519 0.044 0.000 1.230 266 W CA 0.231 57.628 57.345 0.087 0.000 1.184 266 W CB 1.659 31.185 29.460 0.110 0.000 1.414 266 W HN 1.926 nan 8.180 nan 0.000 0.551 267 G N 2.633 110.736 108.800 -1.161 0.000 2.246 267 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.273 267 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.273 267 G C -0.064 174.533 174.900 -0.506 0.000 1.055 267 G CA 0.375 44.739 45.100 -1.226 0.000 0.851 267 G HN 0.620 nan 8.290 nan 0.000 0.500 268 S N -0.235 115.282 115.700 -0.305 0.000 2.564 268 S HA 0.488 4.957 4.470 -0.001 0.000 0.278 268 S C 0.952 175.473 174.600 -0.132 0.000 1.333 268 S CA 0.075 58.182 58.200 -0.155 0.000 1.048 268 S CB 0.751 63.907 63.200 -0.073 0.000 0.900 268 S HN 0.899 nan 8.310 nan 0.000 0.505 269 R N 1.864 122.318 120.500 -0.076 0.000 2.573 269 R HA 0.594 4.934 4.340 -0.001 0.000 0.272 269 R C -3.142 173.184 176.300 0.043 0.000 1.009 269 R CA -2.052 54.027 56.100 -0.035 0.000 1.059 269 R CB -0.413 29.870 30.300 -0.029 0.000 1.112 269 R HN 0.221 nan 8.270 nan 0.000 0.517 270 P HA 0.025 nan 4.420 nan 0.000 0.272 270 P C -0.752 176.538 177.300 -0.018 0.000 1.230 270 P CA -0.110 62.984 63.100 -0.011 0.000 0.788 270 P CB 0.629 32.304 31.700 -0.042 0.000 0.949 271 A N 3.660 126.346 122.820 -0.223 0.000 2.511 271 A HA 0.316 4.636 4.320 -0.001 0.000 0.242 271 A C -1.911 175.515 177.584 -0.263 0.000 1.069 271 A CA -0.783 50.975 52.037 -0.465 0.000 0.763 271 A CB -1.469 16.895 19.000 -1.060 0.000 1.001 271 A HN 0.427 nan 8.150 nan 0.000 0.498 272 P HA 0.159 nan 4.420 nan 0.000 0.267 272 P C 0.929 178.173 177.300 -0.094 0.000 1.200 272 P CA 0.637 63.697 63.100 -0.068 0.000 0.772 272 P CB 0.674 32.370 31.700 -0.007 0.000 0.855 273 A N 2.563 125.351 122.820 -0.055 0.000 1.940 273 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 273 A C 0.733 178.311 177.584 -0.009 0.000 1.176 273 A CA 1.647 53.665 52.037 -0.032 0.000 0.631 273 A CB -0.584 18.404 19.000 -0.020 0.000 0.814 273 A HN 0.667 nan 8.150 nan 0.000 0.446 274 Q N -0.443 119.350 119.800 -0.012 0.000 2.345 274 Q HA 0.430 4.769 4.340 -0.001 0.000 0.268 274 Q C -0.637 175.359 176.000 -0.008 0.000 1.054 274 Q CA -0.709 55.091 55.803 -0.004 0.000 0.835 274 Q CB 1.118 29.850 28.738 -0.010 0.000 1.339 274 Q HN 0.296 nan 8.270 nan 0.000 0.447 275 Q N 1.679 121.479 119.800 0.001 0.000 2.304 275 Q HA -0.008 4.331 4.340 -0.001 0.000 0.301 275 Q C -0.713 175.255 176.000 -0.054 0.000 1.063 275 Q CA 0.948 56.747 55.803 -0.007 0.000 0.947 275 Q CB 0.453 29.191 28.738 0.000 0.000 1.201 275 Q HN 0.561 nan 8.270 nan 0.000 0.389 276 E N 1.841 121.976 120.200 -0.108 0.000 2.336 276 E HA 0.382 4.732 4.350 -0.001 0.000 0.267 276 E C -0.664 175.654 176.600 -0.470 0.000 0.906 276 E CA -0.709 55.516 56.400 -0.292 0.000 0.781 276 E CB 1.888 31.390 29.700 -0.330 0.000 1.261 276 E HN 0.604 nan 8.360 nan 0.000 0.436 277 H N 0.292 118.909 119.070 -0.756 0.000 2.821 277 H HA 0.458 5.013 4.556 -0.001 0.000 0.373 277 H C -1.540 173.142 175.328 -1.076 0.000 1.165 277 H CA -0.689 54.851 56.048 -0.847 0.000 1.154 277 H CB 0.991 30.521 29.762 -0.386 0.000 1.765 277 H HN 0.512 nan 8.280 nan 0.000 0.549 278 Y N 0.718 120.714 120.300 -0.506 0.000 2.605 278 Y HA 0.321 4.871 4.550 -0.001 0.000 0.343 278 Y C 0.126 175.746 175.900 -0.467 0.000 1.036 278 Y CA -1.111 56.624 58.100 -0.607 0.000 1.065 278 Y CB 1.377 39.333 38.460 -0.839 0.000 1.288 278 Y HN 0.364 nan 8.280 nan 0.000 0.481 279 L N 0.627 121.785 121.223 -0.108 0.000 2.701 279 L HA 0.380 4.719 4.340 -0.001 0.000 0.238 279 L C -0.030 176.900 176.870 0.100 0.000 1.106 279 L CA 0.241 55.069 54.840 -0.019 0.000 0.898 279 L CB -0.011 42.059 42.059 0.020 0.000 1.188 279 L HN 0.746 nan 8.230 nan 0.000 0.508 280 R N -3.210 117.402 120.500 0.187 0.000 2.728 280 R HA 0.459 4.799 4.340 -0.001 0.000 0.274 280 R C -1.408 175.115 176.300 0.371 0.000 1.030 280 R CA -0.893 55.419 56.100 0.354 0.000 0.876 280 R CB 0.522 30.965 30.300 0.237 0.000 1.259 280 R HN -0.319 nan 8.270 nan 0.000 0.468 281 D N 0.118 120.750 120.400 0.387 0.000 2.371 281 D HA 0.256 4.896 4.640 -0.001 0.000 0.242 281 D C 1.080 177.450 176.300 0.118 0.000 1.218 281 D CA -0.422 53.740 54.000 0.271 0.000 0.945 281 D CB 0.726 41.686 40.800 0.267 0.000 1.137 281 D HN 0.526 nan 8.370 nan 0.000 0.464 282 I N -0.561 120.016 120.570 0.011 0.000 2.188 282 I HA -0.012 4.158 4.170 -0.001 0.000 0.237 282 I C 0.690 176.893 176.117 0.144 0.000 1.073 282 I CA 0.925 62.251 61.300 0.043 0.000 1.359 282 I CB -0.090 37.920 38.000 0.016 0.000 1.083 282 I HN 0.353 nan 8.210 nan 0.000 0.412 283 F N -0.896 119.036 119.950 -0.030 0.000 2.685 283 F HA 0.735 5.261 4.527 -0.001 0.000 0.315 283 F C 0.275 176.020 175.800 -0.092 0.000 1.126 283 F CA -0.604 57.372 58.000 -0.039 0.000 0.950 283 F CB 0.311 39.286 39.000 -0.042 0.000 1.360 283 F HN 0.198 nan 8.300 nan 0.000 0.469 284 G N 0.902 109.811 108.800 0.182 0.000 2.574 284 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.282 284 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.282 284 G C -0.140 174.770 174.900 0.016 0.000 1.257 284 G CA 0.678 45.818 45.100 0.066 0.000 0.956 284 G HN 2.039 nan 8.290 nan 0.000 0.560 285 H N -0.035 119.030 119.070 -0.009 0.000 2.862 285 H HA -0.137 4.418 4.556 -0.001 0.000 0.290 285 H C 0.544 175.883 175.328 0.019 0.000 1.211 285 H CA 1.334 57.376 56.048 -0.011 0.000 1.140 285 H CB -2.034 27.669 29.762 -0.098 0.000 1.341 285 H HN 0.799 nan 8.280 nan 0.000 0.392 286 D N 0.970 121.462 120.400 0.154 0.000 2.455 286 D HA 0.038 4.678 4.640 -0.001 0.000 0.241 286 D C 0.781 177.137 176.300 0.093 0.000 1.138 286 D CA -0.017 54.048 54.000 0.108 0.000 0.877 286 D CB 0.476 41.333 40.800 0.095 0.000 1.187 286 D HN 0.232 nan 8.370 nan 0.000 0.451 287 N N 2.395 121.132 118.700 0.062 0.000 2.483 287 N HA -0.019 4.720 4.740 -0.001 0.000 0.264 287 N C 0.401 175.950 175.510 0.065 0.000 1.197 287 N CA 0.340 53.419 53.050 0.049 0.000 0.927 287 N CB 1.726 40.230 38.487 0.028 0.000 1.065 287 N HN 0.620 nan 8.380 nan 0.000 0.461 288 E N 1.565 121.813 120.200 0.079 0.000 3.722 288 E HA 0.175 4.524 4.350 -0.001 0.000 0.276 288 E C -0.502 176.154 176.600 0.093 0.000 0.942 288 E CA -0.340 56.111 56.400 0.084 0.000 1.088 288 E CB 0.407 30.165 29.700 0.098 0.000 2.828 288 E HN 0.182 nan 8.360 nan 0.000 0.539 289 V N 2.869 122.856 119.914 0.122 0.000 2.446 289 V HA 0.099 4.218 4.120 -0.001 0.000 0.276 289 V C 0.029 176.247 176.094 0.208 0.000 1.030 289 V CA 0.535 62.930 62.300 0.158 0.000 1.033 289 V CB 0.418 32.363 31.823 0.203 0.000 0.993 289 V HN 0.354 nan 8.190 nan 0.000 0.477 290 E N 2.812 123.090 120.200 0.130 0.000 2.312 290 E HA 0.583 4.932 4.350 -0.001 0.000 0.259 290 E C 1.102 177.715 176.600 0.022 0.000 1.122 290 E CA 0.218 56.675 56.400 0.095 0.000 0.922 290 E CB 1.188 30.912 29.700 0.040 0.000 1.109 290 E HN 0.913 nan 8.360 nan 0.000 0.442 291 G N 0.426 109.208 108.800 -0.029 0.000 2.163 291 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.213 291 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.213 291 G C 0.056 174.792 174.900 -0.273 0.000 0.991 291 G CA -0.223 44.776 45.100 -0.169 0.000 0.653 291 G HN 0.522 nan 8.290 nan 0.000 0.518 292 Y N 0.472 120.797 120.300 0.041 0.000 2.607 292 Y HA 0.413 4.963 4.550 -0.000 0.000 0.266 292 Y C 1.996 177.938 175.900 0.070 0.000 1.178 292 Y CA 0.509 58.654 58.100 0.074 0.000 1.226 292 Y CB 0.874 39.389 38.460 0.092 0.000 1.144 292 Y HN 0.880 nan 8.280 nan 0.000 0.528 293 G N 0.496 109.367 108.800 0.118 0.000 2.159 293 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.256 293 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.256 293 G C 0.273 175.191 174.900 0.030 0.000 0.977 293 G CA 0.355 45.501 45.100 0.075 0.000 0.652 293 G HN 0.396 nan 8.290 nan 0.000 0.531 294 L N 0.821 122.050 121.223 0.011 0.000 3.218 294 L HA 0.279 4.619 4.340 -0.001 0.000 0.279 294 L C -0.069 176.742 176.870 -0.099 0.000 1.287 294 L CA -0.468 54.316 54.840 -0.094 0.000 1.024 294 L CB 0.524 42.469 42.059 -0.189 0.000 1.409 294 L HN 0.006 nan 8.230 nan 0.000 0.580 295 D N 2.145 122.511 120.400 -0.057 0.000 2.982 295 D HA 0.222 4.861 4.640 -0.001 0.000 0.238 295 D C 0.231 176.485 176.300 -0.078 0.000 1.168 295 D CA 0.595 54.568 54.000 -0.046 0.000 0.947 295 D CB 0.291 41.079 40.800 -0.020 0.000 1.147 295 D HN 0.316 nan 8.370 nan 0.000 0.450 296 I N 1.608 122.097 120.570 -0.135 0.000 2.433 296 I HA 0.188 4.357 4.170 -0.001 0.000 0.292 296 I C -2.142 173.888 176.117 -0.146 0.000 1.001 296 I CA -2.377 58.809 61.300 -0.189 0.000 1.119 296 I CB 2.469 40.234 38.000 -0.391 0.000 1.289 296 I HN -0.242 nan 8.210 nan 0.000 0.438 297 P HA 0.153 nan 4.420 nan 0.000 0.268 297 P C 0.648 177.969 177.300 0.036 0.000 1.485 297 P CA -0.046 63.054 63.100 -0.000 0.000 1.102 297 P CB 0.630 32.355 31.700 0.041 0.000 1.501 298 L N 1.311 122.551 121.223 0.029 0.000 2.083 298 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 298 L C 1.840 178.891 176.870 0.302 0.000 1.083 298 L CA 1.880 56.811 54.840 0.151 0.000 0.752 298 L CB -0.639 41.501 42.059 0.135 0.000 0.899 298 L HN 0.292 nan 8.230 nan 0.000 0.433 299 K N -0.005 120.519 120.400 0.205 0.000 2.362 299 K HA 0.600 4.920 4.320 -0.001 0.000 0.245 299 K C 0.333 177.041 176.600 0.180 0.000 1.040 299 K CA 0.041 56.444 56.287 0.193 0.000 0.961 299 K CB -0.301 32.286 32.500 0.145 0.000 1.252 299 K HN 0.178 nan 8.250 nan 0.000 0.503 300 G N 0.000 108.888 108.800 0.146 0.000 5.446 300 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 300 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 300 G CA 0.000 45.174 45.100 0.123 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925