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 1cwu_1_A DATA FIRST_RESID 12 DATA SEQUENCE LPIDLRGKRA FIAGIADDNG YGWAVAKSLA AAGAEILVGT WVPALNIFET DATA SEQUENCE SLRRGKFDQS RVLPDGSLME IKKVYPLDAV FDNPEDVPED VKANKRYAGS DATA SEQUENCE SNWTVQEAAE CVRQDFGSID ILVHSLGNGP EVSKPLLETS RKGYLAAISA DATA SEQUENCE SSYSFVSLLS HFLPIMNPGG ASISLTYIAS ERIIPGYGGG MSSAKAALES DATA SEQUENCE DTRVLAFEAG RKQNIRVNTI SAGPLGSRAA KAIGFIDTMI EYSYNNAPIQ DATA SEQUENCE KTLTADEVGN AAAFLVSPLA SAITGATIYV DNGLNSMGVA LDSPVF 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.889 176.870 0.031 0.000 1.165 12 L CA 0.000 54.855 54.840 0.025 0.000 0.813 12 L CB 0.000 42.076 42.059 0.028 0.000 0.961 13 P HA 0.506 nan 4.420 nan 0.000 0.279 13 P C -0.486 176.840 177.300 0.043 0.000 1.252 13 P CA -0.407 62.711 63.100 0.030 0.000 0.811 13 P CB 1.622 33.334 31.700 0.020 0.000 1.035 14 I N 1.788 122.387 120.570 0.048 0.000 2.281 14 I HA 0.059 4.229 4.170 -0.001 0.000 0.293 14 I C 0.219 176.349 176.117 0.022 0.000 1.085 14 I CA -0.136 61.197 61.300 0.055 0.000 1.257 14 I CB 0.199 38.247 38.000 0.080 0.000 1.430 14 I HN 0.282 nan 8.210 nan 0.000 0.489 15 D N 7.341 127.747 120.400 0.010 0.000 2.396 15 D HA 0.257 4.896 4.640 -0.001 0.000 0.225 15 D C 0.414 176.708 176.300 -0.010 0.000 1.121 15 D CA -0.120 53.880 54.000 0.001 0.000 0.853 15 D CB 1.187 41.988 40.800 0.002 0.000 1.043 15 D HN 0.423 nan 8.370 nan 0.000 0.500 16 L N 3.046 124.261 121.223 -0.013 0.000 2.693 16 L HA 0.265 4.604 4.340 -0.001 0.000 0.235 16 L C 1.142 178.003 176.870 -0.015 0.000 1.127 16 L CA -0.367 54.461 54.840 -0.019 0.000 0.914 16 L CB 0.076 42.119 42.059 -0.027 0.000 1.193 16 L HN 0.114 nan 8.230 nan 0.000 0.502 17 R N 0.904 121.398 120.500 -0.009 0.000 2.538 17 R HA -0.003 4.336 4.340 -0.001 0.000 0.273 17 R C 1.334 177.633 176.300 -0.002 0.000 0.967 17 R CA 1.032 57.129 56.100 -0.004 0.000 1.101 17 R CB -0.116 30.184 30.300 0.000 0.000 0.908 17 R HN 0.377 nan 8.270 nan 0.000 0.411 18 G N 1.517 110.318 108.800 0.002 0.000 2.189 18 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.267 18 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.267 18 G C -0.020 174.882 174.900 0.004 0.000 0.975 18 G CA 0.340 45.444 45.100 0.007 0.000 0.644 18 G HN 0.453 nan 8.290 nan 0.000 0.537 19 K N -0.150 120.245 120.400 -0.007 0.000 2.123 19 K HA 0.656 4.976 4.320 -0.001 0.000 0.248 19 K C 0.205 176.789 176.600 -0.025 0.000 0.969 19 K CA -0.799 55.480 56.287 -0.013 0.000 0.882 19 K CB 1.923 34.410 32.500 -0.021 0.000 1.080 19 K HN 0.331 nan 8.250 nan 0.000 0.441 20 R N 0.088 120.572 120.500 -0.028 0.000 2.686 20 R HA 0.606 4.946 4.340 -0.001 0.000 0.286 20 R C -1.528 174.744 176.300 -0.045 0.000 0.969 20 R CA -0.489 55.578 56.100 -0.054 0.000 0.898 20 R CB 1.806 32.064 30.300 -0.069 0.000 1.183 20 R HN 0.731 nan 8.270 nan 0.000 0.456 21 A N 3.783 126.566 122.820 -0.061 0.000 2.386 21 A HA 0.552 4.872 4.320 -0.001 0.000 0.311 21 A C -1.722 175.843 177.584 -0.031 0.000 1.068 21 A CA -0.573 51.435 52.037 -0.050 0.000 0.743 21 A CB 1.018 19.976 19.000 -0.070 0.000 1.258 21 A HN 0.671 nan 8.150 nan 0.000 0.429 22 F N 3.061 122.893 119.950 -0.196 0.000 2.402 22 F HA 0.638 5.164 4.527 -0.001 0.000 0.355 22 F C -0.618 175.062 175.800 -0.200 0.000 1.123 22 F CA -0.675 57.186 58.000 -0.232 0.000 1.021 22 F CB 0.897 39.616 39.000 -0.468 0.000 1.160 22 F HN 0.416 nan 8.300 nan 0.000 0.451 23 I N 6.847 127.038 120.570 -0.632 0.000 2.337 23 I HA 0.353 4.522 4.170 -0.001 0.000 0.285 23 I C -0.057 175.765 176.117 -0.490 0.000 1.041 23 I CA -0.692 60.364 61.300 -0.407 0.000 1.199 23 I CB 1.178 39.030 38.000 -0.247 0.000 1.370 23 I HN 0.699 nan 8.210 nan 0.000 0.470 24 A N 5.087 127.735 122.820 -0.288 0.000 2.415 24 A HA 0.645 4.965 4.320 -0.001 0.000 0.309 24 A C 0.927 178.420 177.584 -0.151 0.000 1.356 24 A CA 0.155 52.098 52.037 -0.156 0.000 0.998 24 A CB -0.272 18.766 19.000 0.064 0.000 1.145 24 A HN 1.060 nan 8.150 nan 0.000 0.545 25 G N 2.087 110.802 108.800 -0.141 0.000 2.321 25 G HA2 0.023 3.983 3.960 -0.001 0.000 0.219 25 G HA3 0.023 3.983 3.960 -0.001 0.000 0.219 25 G C -0.401 174.420 174.900 -0.133 0.000 1.057 25 G CA -0.378 44.646 45.100 -0.127 0.000 0.849 25 G HN 0.615 nan 8.290 nan 0.000 0.520 26 I N 0.296 120.746 120.570 -0.200 0.000 2.493 26 I HA 0.700 4.870 4.170 -0.001 0.000 0.298 26 I C 0.842 176.589 176.117 -0.616 0.000 0.998 26 I CA -0.438 60.681 61.300 -0.301 0.000 1.137 26 I CB 2.125 39.991 38.000 -0.224 0.000 1.310 26 I HN 0.162 nan 8.210 nan 0.000 0.445 27 A N 3.449 125.908 122.820 -0.601 0.000 2.733 27 A HA 0.331 4.651 4.320 -0.001 0.000 0.232 27 A C -0.461 176.987 177.584 -0.226 0.000 1.251 27 A CA -0.014 51.674 52.037 -0.582 0.000 1.015 27 A CB 0.065 18.965 19.000 -0.166 0.000 1.291 27 A HN 0.808 nan 8.150 nan 0.000 0.595 28 D N -1.771 118.438 120.400 -0.319 0.000 2.725 28 D HA 0.242 4.881 4.640 -0.001 0.000 0.292 28 D C -0.975 174.804 176.300 -0.868 0.000 1.288 28 D CA 0.180 53.920 54.000 -0.432 0.000 0.784 28 D CB -0.141 40.541 40.800 -0.197 0.000 1.308 28 D HN -0.099 nan 8.370 nan 0.000 0.429 29 D N -0.964 118.545 120.400 -1.484 0.000 2.325 29 D HA 0.035 4.674 4.640 -0.001 0.000 0.234 29 D C -0.042 175.791 176.300 -0.777 0.000 1.122 29 D CA -0.158 52.747 54.000 -1.825 0.000 0.850 29 D CB -0.418 39.189 40.800 -1.989 0.000 0.921 29 D HN 0.290 nan 8.370 nan 0.000 0.513 30 N N 0.137 118.567 118.700 -0.449 0.000 2.299 30 N HA 0.103 4.843 4.740 -0.001 0.000 0.187 30 N C 1.009 176.413 175.510 -0.178 0.000 1.099 30 N CA 0.277 53.181 53.050 -0.244 0.000 0.867 30 N CB 1.150 39.525 38.487 -0.187 0.000 0.974 30 N HN 0.309 nan 8.380 nan 0.000 0.477 31 G N -0.805 107.911 108.800 -0.140 0.000 2.971 31 G HA2 0.284 4.244 3.960 -0.001 0.000 0.235 31 G HA3 0.284 4.244 3.960 -0.001 0.000 0.235 31 G C 0.013 174.884 174.900 -0.047 0.000 1.351 31 G CA -0.255 44.756 45.100 -0.149 0.000 1.039 31 G HN -0.052 nan 8.290 nan 0.000 0.563 32 Y N 0.575 120.892 120.300 0.028 0.000 2.337 32 Y HA 0.081 4.631 4.550 -0.001 0.000 0.293 32 Y C 2.897 178.822 175.900 0.042 0.000 1.123 32 Y CA 1.015 59.138 58.100 0.038 0.000 1.201 32 Y CB -0.571 37.901 38.460 0.020 0.000 1.011 32 Y HN 0.474 nan 8.280 nan 0.000 0.545 33 G N -0.246 108.664 108.800 0.183 0.000 2.440 33 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 33 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 33 G C 1.693 176.662 174.900 0.114 0.000 1.154 33 G CA 0.672 45.829 45.100 0.094 0.000 0.767 33 G HN 0.563 nan 8.290 nan 0.000 0.552 34 W N 1.667 122.935 121.300 -0.053 0.000 2.355 34 W HA -0.104 4.555 4.660 -0.001 0.000 0.309 34 W C 2.592 179.106 176.519 -0.010 0.000 1.206 34 W CA 1.904 59.216 57.345 -0.054 0.000 1.284 34 W CB -0.329 29.071 29.460 -0.101 0.000 1.145 34 W HN 0.326 nan 8.180 nan 0.000 0.502 35 A N 0.450 123.396 122.820 0.211 0.000 1.908 35 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 35 A C 2.050 179.646 177.584 0.021 0.000 1.181 35 A CA 2.401 54.508 52.037 0.117 0.000 0.627 35 A CB -1.185 17.947 19.000 0.221 0.000 0.818 35 A HN 0.164 nan 8.150 nan 0.000 0.445 36 V N -0.200 119.736 119.914 0.037 0.000 2.407 36 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 36 V C 3.002 179.049 176.094 -0.077 0.000 1.055 36 V CA 1.860 64.153 62.300 -0.012 0.000 1.049 36 V CB -1.262 30.560 31.823 -0.002 0.000 0.662 36 V HN 0.625 nan 8.190 nan 0.000 0.455 37 A N 0.083 122.823 122.820 -0.133 0.000 1.898 37 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 37 A C 2.295 179.719 177.584 -0.266 0.000 1.181 37 A CA 1.850 53.757 52.037 -0.217 0.000 0.620 37 A CB -0.396 18.430 19.000 -0.290 0.000 0.819 37 A HN 0.555 nan 8.150 nan 0.000 0.442 38 K N -0.108 120.092 120.400 -0.334 0.000 2.097 38 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 38 K C 2.364 178.882 176.600 -0.136 0.000 1.049 38 K CA 1.464 57.592 56.287 -0.265 0.000 0.933 38 K CB -0.240 32.123 32.500 -0.228 0.000 0.717 38 K HN 0.382 nan 8.250 nan 0.000 0.442 39 S N 1.451 117.094 115.700 -0.095 0.000 2.348 39 S HA -0.064 4.405 4.470 -0.001 0.000 0.221 39 S C 1.926 176.495 174.600 -0.051 0.000 1.033 39 S CA 1.043 59.214 58.200 -0.049 0.000 1.010 39 S CB -0.232 62.956 63.200 -0.020 0.000 0.891 39 S HN 0.192 nan 8.310 nan 0.000 0.442 40 L N 0.976 122.159 121.223 -0.066 0.000 2.083 40 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 40 L C 2.720 179.549 176.870 -0.068 0.000 1.083 40 L CA 1.150 55.952 54.840 -0.063 0.000 0.752 40 L CB -0.745 41.271 42.059 -0.073 0.000 0.899 40 L HN 0.325 nan 8.230 nan 0.000 0.433 41 A N 0.240 123.004 122.820 -0.093 0.000 1.855 41 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 41 A C 2.562 180.111 177.584 -0.060 0.000 1.191 41 A CA 1.610 53.594 52.037 -0.088 0.000 0.613 41 A CB -0.796 18.130 19.000 -0.124 0.000 0.829 41 A HN 0.372 nan 8.150 nan 0.000 0.442 42 A N -0.298 122.487 122.820 -0.058 0.000 1.986 42 A HA 0.096 4.415 4.320 -0.001 0.000 0.220 42 A C 2.250 179.822 177.584 -0.021 0.000 1.171 42 A CA 2.105 54.121 52.037 -0.034 0.000 0.640 42 A CB -0.802 18.182 19.000 -0.028 0.000 0.811 42 A HN 1.179 nan 8.150 nan 0.000 0.451 43 A N -2.271 120.536 122.820 -0.023 0.000 2.238 43 A HA 0.420 4.740 4.320 -0.001 0.000 0.208 43 A C 1.764 179.339 177.584 -0.015 0.000 1.177 43 A CA 1.180 53.209 52.037 -0.013 0.000 0.804 43 A CB -0.757 18.237 19.000 -0.010 0.000 0.823 43 A HN 1.886 nan 8.150 nan 0.000 0.482 44 G N -2.197 106.590 108.800 -0.022 0.000 2.176 44 G HA2 0.120 4.080 3.960 -0.001 0.000 0.232 44 G HA3 0.120 4.080 3.960 -0.001 0.000 0.232 44 G C 0.448 175.333 174.900 -0.024 0.000 0.986 44 G CA 0.174 45.263 45.100 -0.019 0.000 0.643 44 G HN 1.508 nan 8.290 nan 0.000 0.522 45 A N -0.018 122.781 122.820 -0.035 0.000 2.386 45 A HA 0.640 4.960 4.320 -0.001 0.000 0.248 45 A C 0.418 177.970 177.584 -0.053 0.000 1.082 45 A CA 0.625 52.637 52.037 -0.043 0.000 0.789 45 A CB 0.468 19.438 19.000 -0.050 0.000 1.025 45 A HN 0.693 nan 8.150 nan 0.000 0.490 46 E N 1.279 121.442 120.200 -0.062 0.000 2.167 46 E HA 0.371 4.721 4.350 -0.001 0.000 0.284 46 E C -0.836 175.699 176.600 -0.109 0.000 1.016 46 E CA -0.654 55.697 56.400 -0.082 0.000 0.817 46 E CB 0.409 30.049 29.700 -0.100 0.000 1.080 46 E HN 0.443 nan 8.360 nan 0.000 0.397 47 I N 5.945 126.457 120.570 -0.098 0.000 2.371 47 I HA 0.202 4.372 4.170 -0.001 0.000 0.290 47 I C -0.110 175.960 176.117 -0.078 0.000 1.028 47 I CA -0.473 60.769 61.300 -0.097 0.000 1.345 47 I CB 0.348 38.291 38.000 -0.094 0.000 1.407 47 I HN 0.560 nan 8.210 nan 0.000 0.501 48 L N 6.836 128.015 121.223 -0.074 0.000 2.343 48 L HA 0.503 4.843 4.340 -0.001 0.000 0.278 48 L C -0.378 176.400 176.870 -0.153 0.000 0.996 48 L CA -0.781 54.085 54.840 0.044 0.000 0.831 48 L CB 2.030 44.209 42.059 0.199 0.000 1.232 48 L HN 0.215 nan 8.230 nan 0.000 0.413 49 V N 1.739 121.626 119.914 -0.044 0.000 2.567 49 V HA 0.508 4.628 4.120 -0.001 0.000 0.289 49 V C 0.723 176.685 176.094 -0.220 0.000 1.049 49 V CA -0.427 61.767 62.300 -0.176 0.000 0.969 49 V CB 1.682 33.539 31.823 0.057 0.000 0.995 49 V HN 0.870 nan 8.190 nan 0.000 0.471 50 G N 2.188 110.725 108.800 -0.439 0.000 2.468 50 G HA2 0.523 4.483 3.960 -0.001 0.000 0.320 50 G HA3 0.523 4.483 3.960 -0.001 0.000 0.320 50 G C -0.259 174.647 174.900 0.010 0.000 1.137 50 G CA -0.218 44.811 45.100 -0.118 0.000 0.984 50 G HN 0.616 nan 8.290 nan 0.000 0.462 51 T N 2.515 117.135 114.554 0.110 0.000 2.794 51 T HA 0.189 4.539 4.350 -0.001 0.000 0.280 51 T C -0.577 174.207 174.700 0.141 0.000 0.987 51 T CA -0.383 61.755 62.100 0.065 0.000 0.993 51 T CB 1.246 70.140 68.868 0.042 0.000 0.939 51 T HN 0.509 nan 8.240 nan 0.000 0.449 52 W N 6.202 127.460 121.300 -0.070 0.000 2.591 52 W HA 0.180 4.840 4.660 -0.001 0.000 0.330 52 W C 1.476 177.902 176.519 -0.155 0.000 1.435 52 W CA -0.751 56.542 57.345 -0.088 0.000 1.350 52 W CB -0.377 29.035 29.460 -0.080 0.000 1.434 52 W HN 0.562 nan 8.180 nan 0.000 0.553 53 V N 9.219 128.797 119.914 -0.559 0.000 2.242 53 V HA -0.346 3.773 4.120 -0.001 0.000 0.257 53 V C -0.676 174.991 176.094 -0.710 0.000 1.073 53 V CA 2.942 64.815 62.300 -0.712 0.000 1.058 53 V CB -1.345 29.873 31.823 -1.010 0.000 0.664 53 V HN 0.581 nan 8.190 nan 0.000 0.451 54 P HA -0.151 nan 4.420 nan 0.000 0.217 54 P C 1.503 178.568 177.300 -0.391 0.000 1.151 54 P CA 2.560 65.203 63.100 -0.761 0.000 0.849 54 P CB -0.336 30.697 31.700 -1.111 0.000 0.787 55 A N -1.883 120.758 122.820 -0.298 0.000 2.147 55 A HA 0.043 4.362 4.320 -0.001 0.000 0.211 55 A C 1.915 179.520 177.584 0.034 0.000 1.160 55 A CA 0.167 52.168 52.037 -0.059 0.000 0.781 55 A CB -1.233 17.789 19.000 0.037 0.000 0.842 55 A HN 0.100 nan 8.150 nan 0.000 0.475 56 L N 1.233 122.443 121.223 -0.023 0.000 2.013 56 L HA -0.254 4.086 4.340 -0.001 0.000 0.212 56 L C 2.078 179.016 176.870 0.114 0.000 1.073 56 L CA 2.576 57.468 54.840 0.087 0.000 0.753 56 L CB -0.775 41.291 42.059 0.011 0.000 0.890 56 L HN 0.627 nan 8.230 nan 0.000 0.432 57 N N -0.449 118.265 118.700 0.023 0.000 2.025 57 N HA -0.231 4.509 4.740 -0.001 0.000 0.194 57 N C 1.868 177.399 175.510 0.034 0.000 1.044 57 N CA 1.979 55.038 53.050 0.014 0.000 0.851 57 N CB -0.055 38.419 38.487 -0.023 0.000 1.036 57 N HN 0.334 nan 8.380 nan 0.000 0.422 58 I N 0.897 121.496 120.570 0.047 0.000 2.286 58 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 58 I C 2.271 178.451 176.117 0.104 0.000 1.115 58 I CA 0.770 62.101 61.300 0.053 0.000 1.392 58 I CB -1.455 36.581 38.000 0.060 0.000 1.065 58 I HN 0.184 nan 8.210 nan 0.000 0.418 59 F N 2.399 122.388 119.950 0.064 0.000 2.069 59 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 59 F C 2.514 178.398 175.800 0.140 0.000 1.113 59 F CA 1.816 59.913 58.000 0.161 0.000 1.214 59 F CB -0.430 38.661 39.000 0.152 0.000 0.978 59 F HN 0.129 nan 8.300 nan 0.000 0.474 60 E N -0.455 119.710 120.200 -0.059 0.000 2.058 60 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 60 E C 2.114 178.609 176.600 -0.175 0.000 0.997 60 E CA 2.038 58.345 56.400 -0.155 0.000 0.801 60 E CB -0.534 29.157 29.700 -0.013 0.000 0.746 60 E HN 0.436 nan 8.360 nan 0.000 0.450 61 T N 0.920 115.404 114.554 -0.117 0.000 2.652 61 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 61 T C 2.221 176.796 174.700 -0.207 0.000 1.039 61 T CA 1.528 63.553 62.100 -0.125 0.000 1.153 61 T CB -0.267 68.552 68.868 -0.082 0.000 0.863 61 T HN 0.052 nan 8.240 nan 0.000 0.428 62 S N 1.430 116.964 115.700 -0.277 0.000 2.356 62 S HA -0.047 4.423 4.470 -0.001 0.000 0.223 62 S C 1.955 176.147 174.600 -0.679 0.000 1.032 62 S CA 0.791 58.689 58.200 -0.502 0.000 1.005 62 S CB -0.596 62.238 63.200 -0.610 0.000 0.867 62 S HN 0.254 nan 8.310 nan 0.000 0.449 63 L N 1.939 122.798 121.223 -0.607 0.000 1.970 63 L HA -0.106 4.234 4.340 -0.001 0.000 0.212 63 L C 2.259 178.993 176.870 -0.226 0.000 1.071 63 L CA 1.867 56.476 54.840 -0.385 0.000 0.751 63 L CB -0.609 41.224 42.059 -0.376 0.000 0.889 63 L HN 0.021 nan 8.230 nan 0.000 0.432 64 R N 0.009 120.397 120.500 -0.188 0.000 2.091 64 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 64 R C 2.277 178.510 176.300 -0.113 0.000 1.136 64 R CA 1.926 57.957 56.100 -0.115 0.000 0.959 64 R CB -0.671 29.574 30.300 -0.092 0.000 0.856 64 R HN 0.624 nan 8.270 nan 0.000 0.437 65 R N -1.228 119.181 120.500 -0.152 0.000 2.236 65 R HA 0.135 4.475 4.340 -0.001 0.000 0.208 65 R C 0.685 176.904 176.300 -0.135 0.000 1.036 65 R CA 1.037 57.059 56.100 -0.131 0.000 1.001 65 R CB 0.052 30.267 30.300 -0.142 0.000 0.896 65 R HN 0.209 nan 8.270 nan 0.000 0.464 66 G N 1.439 110.132 108.800 -0.178 0.000 2.141 66 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.195 66 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.195 66 G C 0.495 175.268 174.900 -0.211 0.000 1.012 66 G CA 0.198 45.210 45.100 -0.146 0.000 0.696 66 G HN 0.373 nan 8.290 nan 0.000 0.508 67 K N -0.627 119.513 120.400 -0.434 0.000 2.209 67 K HA 0.094 4.414 4.320 -0.001 0.000 0.204 67 K C 1.196 177.612 176.600 -0.307 0.000 1.048 67 K CA 1.410 57.409 56.287 -0.480 0.000 0.940 67 K CB -0.177 31.842 32.500 -0.801 0.000 0.729 67 K HN 0.355 nan 8.250 nan 0.000 0.451 68 F N 0.895 120.801 119.950 -0.072 0.000 2.639 68 F HA 0.176 4.703 4.527 -0.001 0.000 0.300 68 F C 0.918 176.782 175.800 0.107 0.000 1.109 68 F CA -0.639 57.323 58.000 -0.064 0.000 1.335 68 F CB 0.046 38.916 39.000 -0.216 0.000 1.014 68 F HN -0.065 nan 8.300 nan 0.000 0.537 69 D N 0.255 120.761 120.400 0.176 0.000 2.104 69 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 69 D C 2.144 178.547 176.300 0.172 0.000 0.994 69 D CA 1.316 55.412 54.000 0.160 0.000 0.830 69 D CB -0.004 40.841 40.800 0.074 0.000 0.959 69 D HN 0.187 nan 8.370 nan 0.000 0.452 70 Q N 0.316 120.202 119.800 0.143 0.000 2.050 70 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 70 Q C 2.248 178.366 176.000 0.196 0.000 0.980 70 Q CA 0.859 56.741 55.803 0.132 0.000 0.840 70 Q CB -0.557 28.238 28.738 0.095 0.000 0.898 70 Q HN 0.191 nan 8.270 nan 0.000 0.424 71 S N 0.858 116.718 115.700 0.266 0.000 2.500 71 S HA -0.076 4.394 4.470 -0.001 0.000 0.239 71 S C 1.583 176.541 174.600 0.596 0.000 0.989 71 S CA 0.713 59.168 58.200 0.424 0.000 0.951 71 S CB -0.096 63.288 63.200 0.308 0.000 0.759 71 S HN 0.303 nan 8.310 nan 0.000 0.523 72 R N 0.608 121.372 120.500 0.439 0.000 2.300 72 R HA 0.148 4.487 4.340 -0.001 0.000 0.199 72 R C -0.211 176.164 176.300 0.126 0.000 0.920 72 R CA 0.017 56.287 56.100 0.283 0.000 1.046 72 R CB 0.161 30.625 30.300 0.272 0.000 0.984 72 R HN 0.173 nan 8.270 nan 0.000 0.493 73 V N 3.276 123.269 119.914 0.130 0.000 2.421 73 V HA 0.043 4.163 4.120 -0.001 0.000 0.271 73 V C 0.658 176.782 176.094 0.050 0.000 1.031 73 V CA 0.220 62.566 62.300 0.077 0.000 1.032 73 V CB 0.293 32.161 31.823 0.075 0.000 1.009 73 V HN 0.178 nan 8.190 nan 0.000 0.477 74 L N 7.260 128.496 121.223 0.023 0.000 2.475 74 L HA 0.233 4.573 4.340 -0.001 0.000 0.253 74 L C -0.971 175.908 176.870 0.014 0.000 1.198 74 L CA -1.491 53.352 54.840 0.005 0.000 0.814 74 L CB 0.093 42.145 42.059 -0.011 0.000 1.134 74 L HN 0.368 nan 8.230 nan 0.000 0.478 75 P HA -0.197 nan 4.420 nan 0.000 0.216 75 P C 0.764 178.072 177.300 0.013 0.000 1.150 75 P CA 1.326 64.434 63.100 0.014 0.000 0.843 75 P CB -0.041 31.665 31.700 0.010 0.000 0.787 76 D N -1.827 118.579 120.400 0.010 0.000 2.348 76 D HA -0.019 4.620 4.640 -0.001 0.000 0.216 76 D C 1.516 177.824 176.300 0.013 0.000 0.970 76 D CA 1.251 55.258 54.000 0.010 0.000 0.889 76 D CB -0.920 39.884 40.800 0.007 0.000 0.912 76 D HN 0.285 nan 8.370 nan 0.000 0.524 77 G N -0.172 108.639 108.800 0.017 0.000 2.213 77 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.226 77 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.226 77 G C 0.397 175.310 174.900 0.022 0.000 0.992 77 G CA 0.408 45.521 45.100 0.021 0.000 0.632 77 G HN 0.876 nan 8.290 nan 0.000 0.511 78 S N 0.427 116.137 115.700 0.017 0.000 2.617 78 S HA 0.746 5.216 4.470 -0.001 0.000 0.269 78 S C 0.367 174.978 174.600 0.019 0.000 1.292 78 S CA -0.698 57.511 58.200 0.016 0.000 1.010 78 S CB 1.519 64.724 63.200 0.009 0.000 0.944 78 S HN 0.632 nan 8.310 nan 0.000 0.536 79 L N 2.252 123.488 121.223 0.022 0.000 2.325 79 L HA 0.395 4.734 4.340 -0.001 0.000 0.279 79 L C 0.525 177.400 176.870 0.007 0.000 1.054 79 L CA -0.645 54.213 54.840 0.030 0.000 0.804 79 L CB 1.479 43.566 42.059 0.047 0.000 1.200 79 L HN 0.789 nan 8.230 nan 0.000 0.436 80 M N 2.843 122.434 119.600 -0.015 0.000 2.239 80 M HA 0.194 4.674 4.480 -0.001 0.000 0.348 80 M C 0.091 176.368 176.300 -0.039 0.000 1.239 80 M CA 0.177 55.435 55.300 -0.071 0.000 1.114 80 M CB 0.743 33.227 32.600 -0.194 0.000 1.641 80 M HN 0.756 nan 8.290 nan 0.000 0.453 81 E N 5.745 125.921 120.200 -0.040 0.000 2.171 81 E HA 0.527 4.876 4.350 -0.001 0.000 0.271 81 E C -1.231 175.358 176.600 -0.018 0.000 0.916 81 E CA -0.647 55.748 56.400 -0.009 0.000 0.774 81 E CB 1.265 30.968 29.700 0.005 0.000 1.128 81 E HN 0.840 nan 8.360 nan 0.000 0.403 82 I N 3.311 123.891 120.570 0.017 0.000 2.310 82 I HA 0.176 4.346 4.170 -0.001 0.000 0.287 82 I C 1.484 177.634 176.117 0.055 0.000 1.073 82 I CA -0.535 60.785 61.300 0.033 0.000 1.216 82 I CB 1.437 39.496 38.000 0.098 0.000 1.415 82 I HN 0.632 nan 8.210 nan 0.000 0.480 83 K N 5.305 125.726 120.400 0.035 0.000 2.049 83 K HA -0.148 4.172 4.320 -0.001 0.000 0.219 83 K C 0.412 177.096 176.600 0.141 0.000 1.056 83 K CA 1.945 58.274 56.287 0.070 0.000 0.946 83 K CB 0.058 32.543 32.500 -0.025 0.000 0.723 83 K HN 0.556 nan 8.250 nan 0.000 0.453 84 K N -1.583 118.908 120.400 0.152 0.000 2.562 84 K HA 0.326 4.646 4.320 -0.001 0.000 0.267 84 K C -1.797 174.888 176.600 0.140 0.000 0.938 84 K CA -0.748 55.618 56.287 0.133 0.000 0.840 84 K CB 1.955 34.565 32.500 0.184 0.000 1.390 84 K HN -0.152 nan 8.250 nan 0.000 0.428 85 V N 3.797 123.745 119.914 0.057 0.000 2.384 85 V HA 0.430 4.549 4.120 -0.001 0.000 0.287 85 V C -1.215 174.941 176.094 0.103 0.000 1.020 85 V CA -0.644 61.759 62.300 0.172 0.000 0.850 85 V CB 0.743 32.703 31.823 0.228 0.000 0.987 85 V HN 0.578 nan 8.190 nan 0.000 0.436 86 Y N 6.182 126.628 120.300 0.243 0.000 2.387 86 Y HA 0.562 5.112 4.550 -0.001 0.000 0.336 86 Y C -2.091 173.957 175.900 0.246 0.000 1.067 86 Y CA -2.955 55.311 58.100 0.277 0.000 1.114 86 Y CB 1.720 40.417 38.460 0.394 0.000 1.208 86 Y HN 0.418 nan 8.280 nan 0.000 0.458 87 P HA 0.390 nan 4.420 nan 0.000 0.277 87 P C -1.228 176.279 177.300 0.345 0.000 1.240 87 P CA -0.287 62.962 63.100 0.247 0.000 0.798 87 P CB 2.050 33.859 31.700 0.182 0.000 0.979 88 L N 1.014 122.400 121.223 0.272 0.000 2.653 88 L HA 0.623 4.963 4.340 -0.001 0.000 0.257 88 L C -2.117 174.983 176.870 0.384 0.000 0.969 88 L CA -0.315 54.757 54.840 0.386 0.000 0.869 88 L CB 2.487 44.790 42.059 0.406 0.000 1.439 88 L HN 0.218 nan 8.230 nan 0.000 0.414 89 D N 2.876 123.583 120.400 0.512 0.000 2.476 89 D HA 0.504 5.144 4.640 -0.001 0.000 0.251 89 D C 0.197 176.797 176.300 0.501 0.000 1.291 89 D CA 0.214 54.560 54.000 0.578 0.000 0.939 89 D CB 2.221 43.420 40.800 0.664 0.000 1.221 89 D HN 0.826 nan 8.370 nan 0.000 0.567 90 A N 2.888 125.891 122.820 0.306 0.000 2.239 90 A HA 0.042 4.362 4.320 -0.001 0.000 0.209 90 A C 1.659 179.338 177.584 0.159 0.000 1.171 90 A CA 0.478 52.650 52.037 0.225 0.000 0.768 90 A CB 0.095 19.193 19.000 0.163 0.000 0.790 90 A HN 0.436 nan 8.150 nan 0.000 0.478 91 V N -1.486 118.459 119.914 0.052 0.000 3.235 91 V HA 0.105 4.224 4.120 -0.001 0.000 0.259 91 V C -0.026 175.856 176.094 -0.354 0.000 1.133 91 V CA 0.640 62.809 62.300 -0.218 0.000 1.128 91 V CB -0.663 30.874 31.823 -0.475 0.000 0.757 91 V HN 0.475 nan 8.190 nan 0.000 0.469 92 F N 0.483 120.600 119.950 0.278 0.000 2.426 92 F HA 0.456 4.982 4.527 -0.001 0.000 0.348 92 F C 1.014 176.935 175.800 0.202 0.000 1.124 92 F CA -1.113 57.043 58.000 0.261 0.000 1.008 92 F CB 1.142 40.372 39.000 0.383 0.000 1.139 92 F HN -0.055 nan 8.300 nan 0.000 0.452 93 D N 1.213 121.801 120.400 0.314 0.000 2.201 93 D HA -0.016 4.624 4.640 -0.001 0.000 0.209 93 D C 0.142 176.469 176.300 0.046 0.000 0.961 93 D CA 0.904 55.016 54.000 0.186 0.000 0.861 93 D CB 0.305 41.286 40.800 0.301 0.000 0.997 93 D HN 0.593 nan 8.370 nan 0.000 0.486 94 N N -0.202 118.554 118.700 0.093 0.000 2.525 94 N HA 0.157 4.896 4.740 -0.001 0.000 0.270 94 N C -2.653 172.844 175.510 -0.022 0.000 1.321 94 N CA -1.341 51.710 53.050 0.001 0.000 0.797 94 N CB 2.709 41.205 38.487 0.016 0.000 1.529 94 N HN -0.358 nan 8.380 nan 0.000 0.491 95 P HA -0.228 nan 4.420 nan 0.000 0.215 95 P C 1.124 178.373 177.300 -0.085 0.000 1.157 95 P CA 1.690 64.697 63.100 -0.154 0.000 0.874 95 P CB -0.044 31.559 31.700 -0.161 0.000 0.790 96 E N -0.396 119.781 120.200 -0.039 0.000 2.510 96 E HA -0.185 4.164 4.350 -0.001 0.000 0.202 96 E C 0.688 177.301 176.600 0.022 0.000 1.072 96 E CA 1.022 57.414 56.400 -0.012 0.000 0.883 96 E CB -0.988 28.712 29.700 -0.001 0.000 0.818 96 E HN 0.302 nan 8.360 nan 0.000 0.548 97 D N 0.777 121.209 120.400 0.053 0.000 2.301 97 D HA 0.052 4.692 4.640 -0.001 0.000 0.206 97 D C 0.460 176.865 176.300 0.174 0.000 0.979 97 D CA 0.156 54.245 54.000 0.148 0.000 0.874 97 D CB 0.514 41.460 40.800 0.243 0.000 0.968 97 D HN 0.013 nan 8.370 nan 0.000 0.510 98 V N 3.915 123.824 119.914 -0.010 0.000 2.637 98 V HA 0.153 4.272 4.120 -0.001 0.000 0.296 98 V C -1.878 174.167 176.094 -0.083 0.000 1.046 98 V CA -1.083 61.085 62.300 -0.220 0.000 1.066 98 V CB 0.849 32.444 31.823 -0.379 0.000 0.968 98 V HN 0.036 nan 8.190 nan 0.000 0.483 99 P HA 0.347 nan 4.420 nan 0.000 0.284 99 P C 0.657 177.932 177.300 -0.042 0.000 1.253 99 P CA -0.041 63.057 63.100 -0.004 0.000 0.800 99 P CB 1.122 32.853 31.700 0.051 0.000 0.961 100 E N 2.133 122.319 120.200 -0.023 0.000 2.114 100 E HA -0.290 4.060 4.350 -0.001 0.000 0.199 100 E C 1.793 178.373 176.600 -0.032 0.000 1.008 100 E CA 2.713 59.099 56.400 -0.024 0.000 0.810 100 E CB -1.911 27.782 29.700 -0.012 0.000 0.739 100 E HN 0.690 nan 8.360 nan 0.000 0.456 101 D N -0.107 120.274 120.400 -0.031 0.000 2.104 101 D HA 0.098 4.737 4.640 -0.001 0.000 0.194 101 D C 2.453 178.694 176.300 -0.098 0.000 0.994 101 D CA 3.196 57.171 54.000 -0.041 0.000 0.830 101 D CB -1.093 39.695 40.800 -0.020 0.000 0.959 101 D HN 0.969 nan 8.370 nan 0.000 0.452 102 V N 0.736 120.568 119.914 -0.136 0.000 2.295 102 V HA 0.079 4.199 4.120 -0.001 0.000 0.246 102 V C 2.898 178.783 176.094 -0.349 0.000 1.049 102 V CA 3.928 66.035 62.300 -0.322 0.000 1.024 102 V CB -1.462 30.163 31.823 -0.331 0.000 0.648 102 V HN 0.751 nan 8.190 nan 0.000 0.447 103 K N 0.145 120.474 120.400 -0.118 0.000 2.026 103 K HA 0.112 4.432 4.320 -0.001 0.000 0.208 103 K C 2.483 179.108 176.600 0.041 0.000 1.048 103 K CA 2.351 58.666 56.287 0.046 0.000 0.929 103 K CB -1.353 31.167 32.500 0.032 0.000 0.713 103 K HN 1.258 nan 8.250 nan 0.000 0.439 104 A N 1.587 124.400 122.820 -0.011 0.000 1.902 104 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 104 A C 1.486 179.067 177.584 -0.004 0.000 1.181 104 A CA 1.062 53.100 52.037 0.002 0.000 0.623 104 A CB -0.806 18.188 19.000 -0.010 0.000 0.818 104 A HN 0.677 nan 8.150 nan 0.000 0.443 105 N N 0.613 119.270 118.700 -0.070 0.000 2.142 105 N HA 0.049 4.789 4.740 -0.001 0.000 0.282 105 N C 1.131 176.664 175.510 0.037 0.000 1.342 105 N CA 1.055 54.053 53.050 -0.087 0.000 0.831 105 N CB 0.207 38.512 38.487 -0.304 0.000 1.083 105 N HN 0.506 nan 8.380 nan 0.000 0.492 106 K N 3.999 124.429 120.400 0.050 0.000 2.005 106 K HA -0.329 3.990 4.320 -0.001 0.000 0.229 106 K C 2.432 179.079 176.600 0.078 0.000 1.050 106 K CA 3.530 59.853 56.287 0.061 0.000 0.994 106 K CB -1.811 30.704 32.500 0.025 0.000 0.736 106 K HN 0.853 nan 8.250 nan 0.000 0.448 107 R N -0.220 120.307 120.500 0.045 0.000 2.140 107 R HA -0.200 4.139 4.340 -0.001 0.000 0.250 107 R C 2.498 178.725 176.300 -0.122 0.000 1.150 107 R CA 2.496 58.540 56.100 -0.093 0.000 0.966 107 R CB -1.877 28.267 30.300 -0.260 0.000 0.869 107 R HN 0.841 nan 8.270 nan 0.000 0.445 108 Y N 0.798 120.976 120.300 -0.203 0.000 2.151 108 Y HA -0.119 4.430 4.550 -0.001 0.000 0.284 108 Y C 3.129 179.092 175.900 0.104 0.000 1.166 108 Y CA 1.034 59.045 58.100 -0.149 0.000 1.163 108 Y CB -0.992 37.395 38.460 -0.121 0.000 0.974 108 Y HN 0.450 nan 8.280 nan 0.000 0.511 109 A N 0.392 123.340 122.820 0.212 0.000 1.892 109 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 109 A C 2.644 180.303 177.584 0.125 0.000 1.188 109 A CA 2.058 54.189 52.037 0.158 0.000 0.631 109 A CB -1.594 17.463 19.000 0.095 0.000 0.822 109 A HN 0.492 nan 8.150 nan 0.000 0.447 110 G N -1.010 107.832 108.800 0.071 0.000 2.501 110 G HA2 0.124 4.084 3.960 -0.001 0.000 0.220 110 G HA3 0.124 4.084 3.960 -0.001 0.000 0.220 110 G C 0.675 175.615 174.900 0.067 0.000 1.114 110 G CA 1.338 46.465 45.100 0.045 0.000 0.757 110 G HN 0.874 nan 8.290 nan 0.000 0.559 111 S N -1.453 114.324 115.700 0.129 0.000 2.618 111 S HA 0.776 5.246 4.470 -0.001 0.000 0.277 111 S C -0.615 174.209 174.600 0.374 0.000 1.138 111 S CA -0.144 58.167 58.200 0.186 0.000 0.844 111 S CB 2.284 65.567 63.200 0.138 0.000 1.127 111 S HN 0.714 nan 8.310 nan 0.000 0.474 112 S N -0.299 115.585 115.700 0.306 0.000 2.705 112 S HA 0.669 5.138 4.470 -0.001 0.000 0.280 112 S C -0.501 174.098 174.600 -0.003 0.000 1.174 112 S CA -0.958 57.310 58.200 0.113 0.000 0.823 112 S CB 0.622 63.833 63.200 0.018 0.000 1.162 112 S HN 0.848 nan 8.310 nan 0.000 0.487 113 N N 0.778 119.317 118.700 -0.269 0.000 2.747 113 N HA -0.106 4.634 4.740 -0.001 0.000 0.249 113 N C 0.177 175.677 175.510 -0.018 0.000 1.107 113 N CA 1.179 54.138 53.050 -0.153 0.000 0.707 113 N CB -1.194 37.291 38.487 -0.004 0.000 1.054 113 N HN 0.941 nan 8.380 nan 0.000 0.555 114 W N -0.046 121.297 121.300 0.072 0.000 3.278 114 W HA 0.101 4.760 4.660 -0.001 0.000 0.308 114 W C 0.616 177.217 176.519 0.137 0.000 1.253 114 W CA 0.377 57.785 57.345 0.106 0.000 1.759 114 W CB -0.708 28.798 29.460 0.075 0.000 1.093 114 W HN -0.030 nan 8.180 nan 0.000 0.648 115 T N -1.015 113.646 114.554 0.179 0.000 2.802 115 T HA 0.114 4.463 4.350 -0.001 0.000 0.305 115 T C 1.294 176.067 174.700 0.122 0.000 1.053 115 T CA -0.341 61.900 62.100 0.234 0.000 1.058 115 T CB 2.293 71.157 68.868 -0.007 0.000 0.988 115 T HN -0.108 nan 8.240 nan 0.000 0.539 116 V N 1.446 121.410 119.914 0.084 0.000 2.332 116 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 116 V C 3.020 178.883 176.094 -0.385 0.000 1.055 116 V CA 2.295 64.554 62.300 -0.069 0.000 1.038 116 V CB -1.138 30.674 31.823 -0.019 0.000 0.651 116 V HN 1.017 nan 8.190 nan 0.000 0.450 117 Q N -0.198 119.247 119.800 -0.592 0.000 2.084 117 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 117 Q C 2.262 178.063 176.000 -0.332 0.000 0.978 117 Q CA 2.026 57.446 55.803 -0.637 0.000 0.844 117 Q CB -0.061 28.403 28.738 -0.456 0.000 0.898 117 Q HN 0.737 nan 8.270 nan 0.000 0.426 118 E N 0.033 120.099 120.200 -0.225 0.000 2.047 118 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 118 E C 1.997 178.513 176.600 -0.139 0.000 0.987 118 E CA 0.842 57.149 56.400 -0.155 0.000 0.799 118 E CB -0.192 29.425 29.700 -0.139 0.000 0.752 118 E HN 0.470 nan 8.360 nan 0.000 0.449 119 A N 1.820 124.571 122.820 -0.115 0.000 1.873 119 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 119 A C 2.459 179.814 177.584 -0.381 0.000 1.193 119 A CA 2.177 54.149 52.037 -0.109 0.000 0.629 119 A CB -0.944 18.060 19.000 0.006 0.000 0.826 119 A HN 0.315 nan 8.150 nan 0.000 0.447 120 A N -0.659 121.778 122.820 -0.639 0.000 1.940 120 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 120 A C 1.971 179.238 177.584 -0.529 0.000 1.176 120 A CA 2.321 53.735 52.037 -1.037 0.000 0.631 120 A CB -0.510 17.765 19.000 -1.207 0.000 0.814 120 A HN 0.596 nan 8.150 nan 0.000 0.446 121 E N -0.173 119.833 120.200 -0.324 0.000 2.051 121 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 121 E C 1.901 178.444 176.600 -0.095 0.000 0.991 121 E CA 1.760 58.055 56.400 -0.175 0.000 0.799 121 E CB -0.826 28.799 29.700 -0.125 0.000 0.748 121 E HN 0.573 nan 8.360 nan 0.000 0.449 122 C N -0.458 118.812 119.300 -0.049 0.000 2.413 122 C HA -0.105 4.354 4.460 -0.001 0.000 0.276 122 C C 2.689 177.761 174.990 0.137 0.000 1.248 122 C CA 0.876 59.958 59.018 0.105 0.000 1.742 122 C CB -0.979 26.937 27.740 0.292 0.000 2.017 122 C HN 0.299 nan 8.230 nan 0.000 0.481 123 V N 0.805 120.689 119.914 -0.051 0.000 2.295 123 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 123 V C 2.668 178.833 176.094 0.119 0.000 1.049 123 V CA 2.130 64.446 62.300 0.028 0.000 1.024 123 V CB -0.777 30.952 31.823 -0.156 0.000 0.648 123 V HN 0.506 nan 8.190 nan 0.000 0.447 124 R N -0.131 120.363 120.500 -0.010 0.000 2.097 124 R HA -0.256 4.084 4.340 -0.001 0.000 0.236 124 R C 2.474 178.797 176.300 0.038 0.000 1.135 124 R CA 2.385 58.490 56.100 0.009 0.000 0.934 124 R CB -0.337 29.931 30.300 -0.054 0.000 0.846 124 R HN 0.589 nan 8.270 nan 0.000 0.431 125 Q N -0.088 119.721 119.800 0.016 0.000 2.061 125 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 125 Q C 1.813 177.803 176.000 -0.017 0.000 0.984 125 Q CA 1.984 57.789 55.803 0.003 0.000 0.846 125 Q CB -0.096 28.644 28.738 0.002 0.000 0.902 125 Q HN 0.418 nan 8.270 nan 0.000 0.421 126 D N -0.652 119.754 120.400 0.011 0.000 2.084 126 D HA -0.119 4.520 4.640 -0.001 0.000 0.194 126 D C 0.966 176.971 176.300 -0.492 0.000 0.990 126 D CA 1.315 55.196 54.000 -0.199 0.000 0.826 126 D CB 0.048 40.865 40.800 0.028 0.000 0.971 126 D HN 0.243 nan 8.370 nan 0.000 0.453 127 F N -2.333 117.683 119.950 0.110 0.000 2.798 127 F HA 0.334 4.861 4.527 -0.001 0.000 0.328 127 F C 1.797 177.635 175.800 0.064 0.000 1.098 127 F CA 0.151 58.207 58.000 0.092 0.000 1.172 127 F CB 0.981 40.052 39.000 0.118 0.000 1.072 127 F HN 0.042 nan 8.300 nan 0.000 0.555 128 G N 1.152 110.071 108.800 0.198 0.000 2.284 128 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.261 128 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.261 128 G C 0.308 175.272 174.900 0.107 0.000 0.997 128 G CA 0.568 45.736 45.100 0.114 0.000 0.621 128 G HN 0.961 nan 8.290 nan 0.000 0.534 129 S N -1.130 114.656 115.700 0.144 0.000 2.633 129 S HA 0.698 5.168 4.470 -0.001 0.000 0.271 129 S C -0.871 173.796 174.600 0.112 0.000 1.112 129 S CA -0.152 58.113 58.200 0.108 0.000 0.828 129 S CB 1.374 64.620 63.200 0.076 0.000 1.086 129 S HN 1.905 nan 8.310 nan 0.000 0.461 130 I N -1.234 119.390 120.570 0.090 0.000 3.191 130 I HA 0.693 4.862 4.170 -0.001 0.000 0.313 130 I C -0.606 175.531 176.117 0.033 0.000 1.193 130 I CA -1.097 60.237 61.300 0.058 0.000 0.968 130 I CB 1.909 39.946 38.000 0.061 0.000 1.262 130 I HN 0.578 nan 8.210 nan 0.000 0.456 131 D N 1.800 122.205 120.400 0.009 0.000 2.995 131 D HA 0.308 4.948 4.640 -0.001 0.000 0.289 131 D C 0.340 176.632 176.300 -0.014 0.000 1.116 131 D CA 1.048 55.047 54.000 -0.002 0.000 0.994 131 D CB 0.729 41.524 40.800 -0.009 0.000 1.209 131 D HN 0.333 nan 8.370 nan 0.000 0.458 132 I N 1.425 121.980 120.570 -0.025 0.000 2.428 132 I HA 0.230 4.399 4.170 -0.001 0.000 0.296 132 I C -0.640 175.449 176.117 -0.046 0.000 0.985 132 I CA -0.663 60.617 61.300 -0.032 0.000 1.260 132 I CB 1.847 39.824 38.000 -0.038 0.000 1.389 132 I HN -0.115 nan 8.210 nan 0.000 0.484 133 L N 7.400 128.599 121.223 -0.040 0.000 2.381 133 L HA 0.683 5.023 4.340 -0.001 0.000 0.274 133 L C -1.249 175.635 176.870 0.023 0.000 0.988 133 L CA -0.420 54.381 54.840 -0.065 0.000 0.824 133 L CB 1.804 43.787 42.059 -0.126 0.000 1.263 133 L HN 0.319 nan 8.230 nan 0.000 0.410 134 V N 5.013 124.940 119.914 0.021 0.000 2.443 134 V HA 0.389 4.509 4.120 -0.001 0.000 0.293 134 V C -0.608 175.558 176.094 0.120 0.000 1.021 134 V CA -0.600 61.736 62.300 0.061 0.000 0.848 134 V CB 1.254 33.069 31.823 -0.014 0.000 0.998 134 V HN 0.779 nan 8.190 nan 0.000 0.424 135 H N 3.548 122.688 119.070 0.117 0.000 2.489 135 H HA 0.528 5.084 4.556 -0.001 0.000 0.322 135 H C -0.210 175.161 175.328 0.072 0.000 1.091 135 H CA 0.132 56.269 56.048 0.148 0.000 1.291 135 H CB 1.921 31.886 29.762 0.338 0.000 1.436 135 H HN 0.638 nan 8.280 nan 0.000 0.480 136 S N 6.073 121.735 115.700 -0.064 0.000 2.646 136 S HA 0.272 4.742 4.470 -0.001 0.000 0.217 136 S C -1.402 173.144 174.600 -0.090 0.000 0.836 136 S CA -0.590 57.614 58.200 0.007 0.000 1.094 136 S CB -0.980 62.227 63.200 0.011 0.000 1.557 136 S HN 0.614 nan 8.310 nan 0.000 0.449 137 L N -1.712 119.390 121.223 -0.202 0.000 2.510 137 L HA 1.150 5.490 4.340 -0.001 0.000 0.252 137 L C 0.005 176.851 176.870 -0.041 0.000 1.091 137 L CA -0.479 54.252 54.840 -0.182 0.000 0.888 137 L CB 0.866 42.749 42.059 -0.292 0.000 1.507 137 L HN 0.233 nan 8.230 nan 0.000 0.407 138 G N -0.047 108.700 108.800 -0.089 0.000 2.324 138 G HA2 0.446 4.406 3.960 -0.001 0.000 0.293 138 G HA3 0.446 4.406 3.960 -0.001 0.000 0.293 138 G C -2.425 172.385 174.900 -0.151 0.000 1.297 138 G CA -0.174 44.900 45.100 -0.044 0.000 0.853 138 G HN 1.078 nan 8.290 nan 0.000 0.535 139 N N -1.646 116.971 118.700 -0.139 0.000 2.928 139 N HA 0.582 5.322 4.740 -0.001 0.000 0.247 139 N C -0.703 174.716 175.510 -0.152 0.000 1.141 139 N CA 0.401 53.343 53.050 -0.181 0.000 0.977 139 N CB 1.646 39.977 38.487 -0.261 0.000 1.663 139 N HN 1.440 nan 8.380 nan 0.000 0.509 140 G N 2.568 111.273 108.800 -0.157 0.000 2.954 140 G HA2 0.407 4.366 3.960 -0.001 0.000 0.290 140 G HA3 0.407 4.366 3.960 -0.001 0.000 0.290 140 G C -2.168 172.657 174.900 -0.125 0.000 1.574 140 G CA -1.220 43.786 45.100 -0.158 0.000 1.088 140 G HN 0.483 nan 8.290 nan 0.000 0.557 141 P HA -0.104 nan 4.420 nan 0.000 0.216 141 P C 0.987 178.254 177.300 -0.056 0.000 1.150 141 P CA 1.193 64.260 63.100 -0.055 0.000 0.843 141 P CB 0.482 32.165 31.700 -0.029 0.000 0.787 142 E N -1.180 118.983 120.200 -0.063 0.000 2.496 142 E HA 0.071 4.420 4.350 -0.001 0.000 0.202 142 E C 1.285 177.826 176.600 -0.097 0.000 1.021 142 E CA -0.239 56.126 56.400 -0.059 0.000 1.015 142 E CB -0.177 29.507 29.700 -0.027 0.000 1.102 142 E HN -0.057 nan 8.360 nan 0.000 0.452 143 V N 0.341 120.167 119.914 -0.146 0.000 2.453 143 V HA -0.285 3.834 4.120 -0.001 0.000 0.252 143 V C 1.804 177.782 176.094 -0.193 0.000 1.068 143 V CA 2.076 64.242 62.300 -0.224 0.000 1.070 143 V CB -0.089 31.557 31.823 -0.295 0.000 0.664 143 V HN 0.274 nan 8.190 nan 0.000 0.461 144 S N -0.905 114.712 115.700 -0.139 0.000 2.603 144 S HA 0.052 4.522 4.470 -0.001 0.000 0.229 144 S C 0.738 175.294 174.600 -0.073 0.000 0.972 144 S CA 0.486 58.619 58.200 -0.111 0.000 0.935 144 S CB -0.214 62.938 63.200 -0.081 0.000 0.769 144 S HN 0.607 nan 8.310 nan 0.000 0.536 145 K N 1.491 121.853 120.400 -0.063 0.000 2.123 145 K HA 0.395 4.715 4.320 -0.001 0.000 0.259 145 K C -2.874 173.714 176.600 -0.021 0.000 0.960 145 K CA -2.336 53.932 56.287 -0.032 0.000 0.872 145 K CB 0.994 33.483 32.500 -0.019 0.000 1.079 145 K HN -0.124 nan 8.250 nan 0.000 0.440 146 P HA 0.034 nan 4.420 nan 0.000 0.272 146 P C 0.685 178.001 177.300 0.027 0.000 1.230 146 P CA -0.075 63.033 63.100 0.015 0.000 0.788 146 P CB 0.562 32.272 31.700 0.016 0.000 0.949 147 L N 0.994 122.244 121.223 0.046 0.000 2.043 147 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 147 L C 2.188 179.080 176.870 0.036 0.000 1.075 147 L CA 1.632 56.513 54.840 0.068 0.000 0.752 147 L CB -0.571 41.539 42.059 0.086 0.000 0.891 147 L HN 0.439 nan 8.230 nan 0.000 0.432 148 L N -0.614 120.622 121.223 0.022 0.000 2.042 148 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 148 L C 1.849 178.721 176.870 0.003 0.000 1.076 148 L CA 1.391 56.235 54.840 0.007 0.000 0.749 148 L CB -0.375 41.688 42.059 0.008 0.000 0.893 148 L HN 0.313 nan 8.230 nan 0.000 0.432 149 E N -1.059 119.146 120.200 0.007 0.000 2.403 149 E HA 0.055 4.404 4.350 -0.001 0.000 0.188 149 E C -0.099 176.504 176.600 0.006 0.000 1.056 149 E CA -0.118 56.284 56.400 0.004 0.000 0.892 149 E CB 0.240 29.941 29.700 0.002 0.000 1.049 149 E HN 0.257 nan 8.360 nan 0.000 0.465 150 T N 1.606 116.170 114.554 0.016 0.000 2.744 150 T HA 0.161 4.511 4.350 -0.001 0.000 0.291 150 T C 0.200 174.915 174.700 0.025 0.000 0.957 150 T CA -0.573 61.547 62.100 0.033 0.000 1.002 150 T CB 1.272 70.189 68.868 0.081 0.000 0.919 150 T HN 0.106 nan 8.240 nan 0.000 0.468 151 S N 3.270 118.986 115.700 0.025 0.000 2.585 151 S HA 0.232 4.701 4.470 -0.001 0.000 0.273 151 S C 1.459 176.077 174.600 0.029 0.000 1.339 151 S CA -0.831 57.377 58.200 0.014 0.000 1.028 151 S CB 1.061 64.269 63.200 0.014 0.000 0.906 151 S HN 0.792 nan 8.310 nan 0.000 0.528 152 R N 1.567 122.065 120.500 -0.004 0.000 2.096 152 R HA -0.169 4.171 4.340 -0.001 0.000 0.240 152 R C 2.558 178.898 176.300 0.067 0.000 1.139 152 R CA 2.266 58.365 56.100 -0.002 0.000 0.952 152 R CB -1.195 29.091 30.300 -0.023 0.000 0.854 152 R HN 0.832 nan 8.270 nan 0.000 0.436 153 K N -0.027 120.400 120.400 0.045 0.000 1.991 153 K HA -0.076 4.243 4.320 -0.001 0.000 0.212 153 K C 2.282 178.917 176.600 0.057 0.000 1.049 153 K CA 1.826 58.140 56.287 0.045 0.000 0.932 153 K CB -1.952 30.565 32.500 0.028 0.000 0.717 153 K HN 0.593 nan 8.250 nan 0.000 0.441 154 G N -0.620 108.212 108.800 0.054 0.000 2.476 154 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 154 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 154 G C 1.717 176.659 174.900 0.070 0.000 1.164 154 G CA 1.379 46.504 45.100 0.042 0.000 0.768 154 G HN 0.678 nan 8.290 nan 0.000 0.560 155 Y N 1.082 121.365 120.300 -0.028 0.000 2.128 155 Y HA -0.093 4.457 4.550 -0.001 0.000 0.284 155 Y C 2.695 178.584 175.900 -0.019 0.000 1.154 155 Y CA 1.622 59.707 58.100 -0.025 0.000 1.149 155 Y CB -0.224 38.226 38.460 -0.016 0.000 0.976 155 Y HN 0.113 nan 8.280 nan 0.000 0.505 156 L N -0.588 120.766 121.223 0.220 0.000 2.083 156 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 156 L C 2.781 179.659 176.870 0.013 0.000 1.083 156 L CA 1.037 55.946 54.840 0.114 0.000 0.752 156 L CB -1.078 41.042 42.059 0.102 0.000 0.899 156 L HN 0.354 nan 8.230 nan 0.000 0.433 157 A N 0.341 123.163 122.820 0.003 0.000 1.883 157 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 157 A C 2.568 180.115 177.584 -0.061 0.000 1.186 157 A CA 1.965 53.983 52.037 -0.032 0.000 0.624 157 A CB -0.777 18.207 19.000 -0.026 0.000 0.822 157 A HN 0.407 nan 8.150 nan 0.000 0.444 158 A N -0.050 122.717 122.820 -0.088 0.000 1.908 158 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 158 A C 2.091 179.610 177.584 -0.109 0.000 1.181 158 A CA 1.657 53.618 52.037 -0.126 0.000 0.627 158 A CB -0.574 18.314 19.000 -0.188 0.000 0.818 158 A HN 0.484 nan 8.150 nan 0.000 0.445 159 I N -0.698 119.795 120.570 -0.129 0.000 2.315 159 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 159 I C 2.740 178.868 176.117 0.018 0.000 1.117 159 I CA 1.681 62.932 61.300 -0.081 0.000 1.404 159 I CB -0.877 37.062 38.000 -0.101 0.000 1.071 159 I HN 0.416 nan 8.210 nan 0.000 0.419 160 S N 0.633 116.341 115.700 0.013 0.000 2.345 160 S HA -0.078 4.391 4.470 -0.001 0.000 0.220 160 S C 2.196 176.836 174.600 0.068 0.000 1.031 160 S CA 1.459 59.688 58.200 0.049 0.000 0.996 160 S CB -0.038 63.145 63.200 -0.027 0.000 0.882 160 S HN 0.480 nan 8.310 nan 0.000 0.445 161 A N 0.347 123.168 122.820 0.001 0.000 1.929 161 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 161 A C 2.195 179.808 177.584 0.048 0.000 1.176 161 A CA 1.791 53.819 52.037 -0.015 0.000 0.628 161 A CB -0.542 18.401 19.000 -0.096 0.000 0.816 161 A HN 0.561 nan 8.150 nan 0.000 0.444 162 S N -1.488 114.240 115.700 0.046 0.000 2.517 162 S HA 0.117 4.586 4.470 -0.001 0.000 0.214 162 S C 1.668 176.339 174.600 0.117 0.000 0.991 162 S CA 0.709 58.967 58.200 0.097 0.000 0.906 162 S CB 0.350 63.570 63.200 0.033 0.000 0.789 162 S HN 0.627 nan 8.310 nan 0.000 0.513 163 S N -0.028 115.733 115.700 0.101 0.000 3.429 163 S HA 0.171 4.640 4.470 -0.001 0.000 0.237 163 S C 1.389 176.069 174.600 0.135 0.000 1.037 163 S CA -0.287 57.959 58.200 0.077 0.000 0.806 163 S CB -0.771 62.456 63.200 0.046 0.000 0.882 163 S HN 0.367 nan 8.310 nan 0.000 0.556 164 Y N 3.302 123.643 120.300 0.068 0.000 2.421 164 Y HA -0.037 4.513 4.550 -0.001 0.000 0.292 164 Y C 2.497 178.471 175.900 0.123 0.000 1.136 164 Y CA 1.818 59.969 58.100 0.084 0.000 1.255 164 Y CB -0.338 38.155 38.460 0.055 0.000 0.991 164 Y HN 0.536 nan 8.280 nan 0.000 0.552 165 S N -0.354 115.497 115.700 0.251 0.000 2.387 165 S HA -0.329 4.140 4.470 -0.001 0.000 0.230 165 S C 1.936 176.677 174.600 0.235 0.000 1.035 165 S CA 1.516 59.874 58.200 0.264 0.000 1.014 165 S CB -1.463 61.923 63.200 0.311 0.000 0.836 165 S HN 0.582 nan 8.310 nan 0.000 0.466 166 F N 2.512 122.485 119.950 0.038 0.000 2.206 166 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 166 F C 2.174 177.900 175.800 -0.123 0.000 1.090 166 F CA 1.056 59.010 58.000 -0.077 0.000 1.323 166 F CB -0.350 38.377 39.000 -0.456 0.000 1.028 166 F HN 0.064 nan 8.300 nan 0.000 0.492 167 V N -0.472 119.285 119.914 -0.262 0.000 2.343 167 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 167 V C 2.644 178.429 176.094 -0.515 0.000 1.051 167 V CA 1.977 63.999 62.300 -0.463 0.000 1.036 167 V CB -1.123 30.301 31.823 -0.665 0.000 0.654 167 V HN 0.519 nan 8.190 nan 0.000 0.451 168 S N -0.376 115.039 115.700 -0.474 0.000 2.345 168 S HA -0.176 4.294 4.470 -0.001 0.000 0.220 168 S C 1.966 176.616 174.600 0.084 0.000 1.031 168 S CA 1.814 59.975 58.200 -0.065 0.000 0.996 168 S CB -0.331 62.998 63.200 0.216 0.000 0.882 168 S HN 0.373 nan 8.310 nan 0.000 0.445 169 L N 1.226 122.471 121.223 0.037 0.000 1.990 169 L HA -0.062 4.278 4.340 -0.001 0.000 0.213 169 L C 2.390 179.287 176.870 0.045 0.000 1.072 169 L CA 1.855 56.779 54.840 0.139 0.000 0.755 169 L CB -0.789 41.328 42.059 0.098 0.000 0.889 169 L HN 0.452 nan 8.230 nan 0.000 0.432 170 L N -1.206 119.798 121.223 -0.365 0.000 1.989 170 L HA -0.249 4.091 4.340 -0.001 0.000 0.211 170 L C 2.772 179.553 176.870 -0.149 0.000 1.071 170 L CA 2.268 56.894 54.840 -0.357 0.000 0.749 170 L CB -1.097 40.560 42.059 -0.670 0.000 0.890 170 L HN 0.485 nan 8.230 nan 0.000 0.431 171 S N -1.526 114.052 115.700 -0.203 0.000 2.365 171 S HA -0.318 4.152 4.470 -0.001 0.000 0.225 171 S C 2.030 176.511 174.600 -0.198 0.000 1.039 171 S CA 1.959 60.035 58.200 -0.205 0.000 1.033 171 S CB -0.563 62.465 63.200 -0.286 0.000 0.887 171 S HN 0.757 nan 8.310 nan 0.000 0.447 172 H N -1.270 117.755 119.070 -0.075 0.000 2.363 172 H HA 0.131 4.687 4.556 -0.001 0.000 0.301 172 H C 1.670 176.882 175.328 -0.193 0.000 1.074 172 H CA 2.016 57.981 56.048 -0.137 0.000 1.354 172 H CB -0.185 29.470 29.762 -0.177 0.000 1.397 172 H HN 0.455 nan 8.280 nan 0.000 0.516 173 F N -0.652 119.264 119.950 -0.057 0.000 2.335 173 F HA -0.069 4.457 4.527 -0.001 0.000 0.296 173 F C 2.080 177.828 175.800 -0.086 0.000 1.091 173 F CA 0.090 58.026 58.000 -0.106 0.000 1.399 173 F CB -0.173 38.736 39.000 -0.152 0.000 1.067 173 F HN 0.077 nan 8.300 nan 0.000 0.520 174 L N 1.667 122.939 121.223 0.082 0.000 2.054 174 L HA -0.217 4.122 4.340 -0.001 0.000 0.220 174 L C -0.738 176.139 176.870 0.012 0.000 1.081 174 L CA 2.375 57.228 54.840 0.023 0.000 0.780 174 L CB -1.847 40.197 42.059 -0.024 0.000 0.893 174 L HN -0.039 nan 8.230 nan 0.000 0.438 175 P HA -0.126 nan 4.420 nan 0.000 0.223 175 P C 1.348 178.647 177.300 -0.002 0.000 1.144 175 P CA 1.675 64.766 63.100 -0.016 0.000 0.783 175 P CB -0.311 31.368 31.700 -0.034 0.000 0.771 176 I N -6.872 113.710 120.570 0.019 0.000 3.974 176 I HA 0.298 4.468 4.170 -0.001 0.000 0.334 176 I C 0.246 176.401 176.117 0.063 0.000 1.437 176 I CA -0.216 61.107 61.300 0.037 0.000 1.113 176 I CB -0.288 37.733 38.000 0.035 0.000 1.063 176 I HN -0.272 nan 8.210 nan 0.000 0.400 177 M N 2.548 122.181 119.600 0.054 0.000 2.144 177 M HA 0.335 4.815 4.480 -0.001 0.000 0.356 177 M C -0.549 175.765 176.300 0.023 0.000 1.217 177 M CA -0.167 55.159 55.300 0.043 0.000 1.087 177 M CB 0.645 33.266 32.600 0.035 0.000 1.609 177 M HN 0.113 nan 8.290 nan 0.000 0.467 178 N N 4.535 123.248 118.700 0.021 0.000 2.497 178 N HA 0.247 4.986 4.740 -0.001 0.000 0.268 178 N C -2.459 173.053 175.510 0.002 0.000 1.171 178 N CA -1.107 51.950 53.050 0.012 0.000 0.948 178 N CB 0.146 38.641 38.487 0.014 0.000 1.069 178 N HN 0.271 nan 8.380 nan 0.000 0.460 179 P HA -0.049 nan 4.420 nan 0.000 0.263 179 P C 0.947 178.241 177.300 -0.010 0.000 1.168 179 P CA 0.929 64.024 63.100 -0.008 0.000 0.759 179 P CB 0.315 32.010 31.700 -0.008 0.000 0.782 180 G N 1.441 110.232 108.800 -0.015 0.000 2.176 180 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.253 180 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.253 180 G C 0.594 175.479 174.900 -0.024 0.000 0.979 180 G CA -0.128 44.960 45.100 -0.021 0.000 0.641 180 G HN 0.893 nan 8.290 nan 0.000 0.530 181 G N -0.589 108.200 108.800 -0.018 0.000 2.588 181 G HA2 0.902 4.861 3.960 -0.001 0.000 0.281 181 G HA3 0.902 4.861 3.960 -0.001 0.000 0.281 181 G C 0.066 174.953 174.900 -0.020 0.000 1.236 181 G CA 0.570 45.659 45.100 -0.018 0.000 0.969 181 G HN 1.670 nan 8.290 nan 0.000 0.504 182 A N -1.043 121.765 122.820 -0.019 0.000 2.588 182 A HA 0.885 5.205 4.320 -0.001 0.000 0.290 182 A C -0.259 177.332 177.584 0.011 0.000 1.136 182 A CA 0.152 52.182 52.037 -0.012 0.000 0.681 182 A CB 1.330 20.305 19.000 -0.041 0.000 1.282 182 A HN 2.033 nan 8.150 nan 0.000 0.421 183 S N -0.707 115.018 115.700 0.042 0.000 2.588 183 S HA 0.862 5.332 4.470 -0.001 0.000 0.275 183 S C -1.054 173.586 174.600 0.067 0.000 1.130 183 S CA -0.455 57.806 58.200 0.101 0.000 0.855 183 S CB 1.509 64.855 63.200 0.243 0.000 1.116 183 S HN 2.019 nan 8.310 nan 0.000 0.472 184 I N 1.141 121.757 120.570 0.076 0.000 2.913 184 I HA 0.777 4.947 4.170 -0.001 0.000 0.302 184 I C -1.020 175.102 176.117 0.009 0.000 1.246 184 I CA 0.130 61.423 61.300 -0.011 0.000 1.010 184 I CB 2.255 40.240 38.000 -0.025 0.000 1.259 184 I HN 1.170 nan 8.210 nan 0.000 0.434 185 S N 5.646 121.287 115.700 -0.097 0.000 2.651 185 S HA 0.768 5.237 4.470 -0.001 0.000 0.279 185 S C -1.460 173.095 174.600 -0.075 0.000 1.148 185 S CA -0.963 57.196 58.200 -0.068 0.000 0.837 185 S CB 1.559 64.561 63.200 -0.331 0.000 1.138 185 S HN 0.596 nan 8.310 nan 0.000 0.478 186 L N 1.650 122.873 121.223 -0.001 0.000 2.298 186 L HA 0.612 4.951 4.340 -0.001 0.000 0.284 186 L C 0.313 177.183 176.870 0.001 0.000 1.013 186 L CA -0.399 54.427 54.840 -0.023 0.000 0.824 186 L CB 1.646 43.721 42.059 0.026 0.000 1.221 186 L HN 0.918 nan 8.230 nan 0.000 0.418 187 T N 1.485 116.014 114.554 -0.042 0.000 2.819 187 T HA 0.590 4.940 4.350 -0.001 0.000 0.271 187 T C -1.586 173.176 174.700 0.103 0.000 0.986 187 T CA -0.211 61.891 62.100 0.002 0.000 0.989 187 T CB 1.567 70.386 68.868 -0.081 0.000 1.396 187 T HN 0.394 nan 8.240 nan 0.000 0.597 188 Y N -0.075 120.184 120.300 -0.067 0.000 2.581 188 Y HA 0.466 5.016 4.550 -0.001 0.000 0.337 188 Y C 0.436 176.295 175.900 -0.068 0.000 1.108 188 Y CA -1.314 56.732 58.100 -0.090 0.000 1.033 188 Y CB 0.995 39.348 38.460 -0.179 0.000 1.318 188 Y HN 0.535 nan 8.280 nan 0.000 0.459 189 I N 3.694 123.817 120.570 -0.746 0.000 2.423 189 I HA -0.165 4.005 4.170 -0.001 0.000 0.254 189 I C 2.044 177.896 176.117 -0.442 0.000 1.151 189 I CA 2.324 63.336 61.300 -0.480 0.000 1.421 189 I CB -0.499 37.272 38.000 -0.382 0.000 1.079 189 I HN 0.810 nan 8.210 nan 0.000 0.431 190 A N -0.261 122.156 122.820 -0.671 0.000 2.042 190 A HA -0.304 4.015 4.320 -0.001 0.000 0.222 190 A C 2.508 180.064 177.584 -0.047 0.000 1.167 190 A CA 2.234 54.122 52.037 -0.247 0.000 0.649 190 A CB -1.230 17.706 19.000 -0.107 0.000 0.809 190 A HN 0.653 nan 8.150 nan 0.000 0.457 191 S N -0.355 115.320 115.700 -0.041 0.000 2.368 191 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 191 S C 1.580 176.181 174.600 0.001 0.000 1.030 191 S CA 1.515 59.725 58.200 0.016 0.000 0.999 191 S CB -0.356 62.850 63.200 0.010 0.000 0.844 191 S HN 0.695 nan 8.310 nan 0.000 0.459 192 E N 0.224 120.409 120.200 -0.024 0.000 2.415 192 E HA 0.227 4.577 4.350 -0.001 0.000 0.197 192 E C 0.466 177.049 176.600 -0.028 0.000 1.007 192 E CA 0.106 56.499 56.400 -0.011 0.000 0.890 192 E CB 0.383 30.095 29.700 0.019 0.000 0.891 192 E HN 0.380 nan 8.360 nan 0.000 0.496 193 R N 0.243 120.709 120.500 -0.056 0.000 2.817 193 R HA 0.441 4.780 4.340 -0.001 0.000 0.268 193 R C -0.667 175.607 176.300 -0.042 0.000 1.027 193 R CA -0.862 55.207 56.100 -0.052 0.000 0.928 193 R CB 1.297 31.550 30.300 -0.079 0.000 1.228 193 R HN -0.063 nan 8.270 nan 0.000 0.469 194 I N 2.680 123.237 120.570 -0.020 0.000 2.379 194 I HA 0.165 4.335 4.170 -0.001 0.000 0.290 194 I C 0.129 176.244 176.117 -0.003 0.000 1.063 194 I CA 0.042 61.346 61.300 0.006 0.000 1.351 194 I CB 0.387 38.396 38.000 0.016 0.000 1.410 194 I HN 0.170 nan 8.210 nan 0.000 0.505 195 I N 8.512 129.103 120.570 0.035 0.000 2.437 195 I HA 0.345 4.515 4.170 -0.001 0.000 0.279 195 I C -2.129 174.086 176.117 0.163 0.000 1.028 195 I CA -2.029 59.312 61.300 0.068 0.000 1.142 195 I CB 0.766 38.828 38.000 0.104 0.000 1.266 195 I HN 0.214 nan 8.210 nan 0.000 0.461 196 P HA 0.237 nan 4.420 nan 0.000 0.267 196 P C 1.029 178.469 177.300 0.233 0.000 1.200 196 P CA 0.756 63.937 63.100 0.136 0.000 0.772 196 P CB 0.788 32.541 31.700 0.089 0.000 0.855 197 G N 1.032 109.928 108.800 0.159 0.000 2.241 197 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 197 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 197 G C 0.023 174.851 174.900 -0.120 0.000 0.998 197 G CA -0.121 45.024 45.100 0.075 0.000 0.621 197 G HN 0.558 nan 8.290 nan 0.000 0.519 198 Y N 2.970 123.220 120.300 -0.084 0.000 2.821 198 Y HA 0.558 5.107 4.550 -0.001 0.000 0.331 198 Y C 1.121 176.990 175.900 -0.052 0.000 1.251 198 Y CA 0.060 58.082 58.100 -0.130 0.000 1.494 198 Y CB -0.058 38.509 38.460 0.179 0.000 1.493 198 Y HN 0.330 nan 8.280 nan 0.000 0.496 199 G N 0.935 109.634 108.800 -0.167 0.000 2.882 199 G HA2 0.392 4.351 3.960 -0.001 0.000 0.164 199 G HA3 0.392 4.351 3.960 -0.001 0.000 0.164 199 G C 0.946 175.737 174.900 -0.181 0.000 1.429 199 G CA -0.385 44.645 45.100 -0.116 0.000 1.059 199 G HN 1.004 nan 8.290 nan 0.000 0.581 200 G N -1.615 107.128 108.800 -0.094 0.000 2.225 200 G HA2 0.198 4.158 3.960 -0.001 0.000 0.272 200 G HA3 0.198 4.158 3.960 -0.001 0.000 0.272 200 G C 1.481 176.331 174.900 -0.083 0.000 0.996 200 G CA 1.543 46.598 45.100 -0.075 0.000 0.710 200 G HN 2.442 nan 8.290 nan 0.000 0.522 201 G N -2.022 106.723 108.800 -0.092 0.000 2.157 201 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.239 201 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.239 201 G C 1.139 175.865 174.900 -0.290 0.000 0.982 201 G CA 1.019 45.959 45.100 -0.266 0.000 0.650 201 G HN 0.527 nan 8.290 nan 0.000 0.527 202 M N 1.582 121.021 119.600 -0.268 0.000 2.175 202 M HA -0.033 4.447 4.480 -0.001 0.000 0.264 202 M C 2.858 179.177 176.300 0.032 0.000 1.063 202 M CA 2.239 57.360 55.300 -0.298 0.000 1.119 202 M CB -1.324 30.763 32.600 -0.855 0.000 1.377 202 M HN 0.719 nan 8.290 nan 0.000 0.415 203 S N 0.259 116.035 115.700 0.126 0.000 2.343 203 S HA -0.122 4.347 4.470 -0.001 0.000 0.219 203 S C 2.040 176.706 174.600 0.110 0.000 1.033 203 S CA 1.810 60.176 58.200 0.276 0.000 1.014 203 S CB -0.864 62.469 63.200 0.222 0.000 0.915 203 S HN 0.454 nan 8.310 nan 0.000 0.435 204 S N 3.028 118.734 115.700 0.009 0.000 2.387 204 S HA -0.011 4.459 4.470 -0.001 0.000 0.230 204 S C 2.277 176.838 174.600 -0.064 0.000 1.035 204 S CA 1.134 59.311 58.200 -0.037 0.000 1.014 204 S CB -1.020 62.078 63.200 -0.171 0.000 0.836 204 S HN 0.821 nan 8.310 nan 0.000 0.466 205 A N 2.223 124.985 122.820 -0.096 0.000 1.902 205 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 205 A C 2.124 179.712 177.584 0.007 0.000 1.181 205 A CA 1.243 53.244 52.037 -0.059 0.000 0.623 205 A CB -0.333 18.625 19.000 -0.071 0.000 0.818 205 A HN 0.243 nan 8.150 nan 0.000 0.443 206 K N 0.130 120.570 120.400 0.066 0.000 2.097 206 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 206 K C 2.244 178.849 176.600 0.010 0.000 1.050 206 K CA 1.275 57.596 56.287 0.057 0.000 0.938 206 K CB -1.056 31.515 32.500 0.119 0.000 0.718 206 K HN 0.442 nan 8.250 nan 0.000 0.442 207 A N 1.693 124.527 122.820 0.023 0.000 1.873 207 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 207 A C 2.449 180.031 177.584 -0.004 0.000 1.193 207 A CA 2.658 54.702 52.037 0.011 0.000 0.629 207 A CB -0.814 18.202 19.000 0.027 0.000 0.826 207 A HN 0.323 nan 8.150 nan 0.000 0.447 208 A N -1.007 121.813 122.820 -0.000 0.000 1.930 208 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 208 A C 2.131 179.699 177.584 -0.026 0.000 1.175 208 A CA 1.606 53.644 52.037 0.002 0.000 0.627 208 A CB -0.562 18.450 19.000 0.019 0.000 0.815 208 A HN 0.721 nan 8.150 nan 0.000 0.443 209 L N 0.253 121.444 121.223 -0.053 0.000 2.017 209 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 209 L C 2.191 178.958 176.870 -0.172 0.000 1.073 209 L CA 2.515 57.278 54.840 -0.129 0.000 0.745 209 L CB -0.627 41.349 42.059 -0.139 0.000 0.894 209 L HN 0.522 nan 8.230 nan 0.000 0.432 210 E N -1.088 119.038 120.200 -0.123 0.000 2.051 210 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 210 E C 2.255 178.802 176.600 -0.089 0.000 0.991 210 E CA 1.357 57.684 56.400 -0.122 0.000 0.799 210 E CB -0.311 29.337 29.700 -0.087 0.000 0.748 210 E HN 0.567 nan 8.360 nan 0.000 0.449 211 S N 0.939 116.608 115.700 -0.052 0.000 2.359 211 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 211 S C 1.504 176.088 174.600 -0.027 0.000 1.035 211 S CA 1.691 59.874 58.200 -0.028 0.000 1.018 211 S CB -0.294 62.903 63.200 -0.004 0.000 0.876 211 S HN 0.146 nan 8.310 nan 0.000 0.448 212 D N 0.712 121.091 120.400 -0.035 0.000 2.182 212 D HA -0.055 4.585 4.640 -0.001 0.000 0.201 212 D C 2.047 178.327 176.300 -0.034 0.000 0.986 212 D CA 1.437 55.431 54.000 -0.010 0.000 0.847 212 D CB -1.009 39.798 40.800 0.012 0.000 0.942 212 D HN 0.435 nan 8.370 nan 0.000 0.467 213 T N 1.026 115.502 114.554 -0.131 0.000 2.684 213 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 213 T C 1.991 176.661 174.700 -0.050 0.000 1.036 213 T CA 1.164 63.168 62.100 -0.159 0.000 1.148 213 T CB -0.049 68.690 68.868 -0.215 0.000 0.863 213 T HN 0.221 nan 8.240 nan 0.000 0.436 214 R N 0.334 120.815 120.500 -0.032 0.000 2.070 214 R HA -0.024 4.316 4.340 -0.001 0.000 0.233 214 R C 2.589 178.924 176.300 0.058 0.000 1.137 214 R CA 1.114 57.217 56.100 0.006 0.000 0.945 214 R CB -0.922 29.373 30.300 -0.008 0.000 0.845 214 R HN 0.236 nan 8.270 nan 0.000 0.430 215 V N 1.954 121.904 119.914 0.061 0.000 2.233 215 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 215 V C 2.423 178.610 176.094 0.156 0.000 1.050 215 V CA 1.806 64.177 62.300 0.120 0.000 1.010 215 V CB -0.543 31.336 31.823 0.094 0.000 0.637 215 V HN 0.262 nan 8.190 nan 0.000 0.444 216 L N 0.115 121.405 121.223 0.111 0.000 2.079 216 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 216 L C 2.727 179.654 176.870 0.095 0.000 1.081 216 L CA 1.497 56.404 54.840 0.112 0.000 0.752 216 L CB -0.855 41.314 42.059 0.184 0.000 0.896 216 L HN 0.381 nan 8.230 nan 0.000 0.433 217 A N 0.066 122.943 122.820 0.094 0.000 1.883 217 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 217 A C 2.174 179.828 177.584 0.117 0.000 1.186 217 A CA 1.896 53.981 52.037 0.081 0.000 0.624 217 A CB -0.856 18.182 19.000 0.063 0.000 0.822 217 A HN 0.416 nan 8.150 nan 0.000 0.444 218 F N 0.969 120.921 119.950 0.004 0.000 2.075 218 F HA -0.128 4.398 4.527 -0.000 0.000 0.297 218 F C 2.140 177.943 175.800 0.005 0.000 1.113 218 F CA 2.089 60.091 58.000 0.003 0.000 1.218 218 F CB -0.646 38.355 39.000 0.003 0.000 0.984 218 F HN 0.395 nan 8.300 nan 0.000 0.472 219 E N 0.323 120.408 120.200 -0.191 0.000 2.007 219 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 219 E C 2.352 178.826 176.600 -0.209 0.000 0.999 219 E CA 1.279 57.505 56.400 -0.289 0.000 0.811 219 E CB -0.621 29.029 29.700 -0.084 0.000 0.762 219 E HN 0.447 nan 8.360 nan 0.000 0.450 220 A N 1.066 123.830 122.820 -0.094 0.000 2.015 220 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 220 A C 2.326 179.864 177.584 -0.075 0.000 1.163 220 A CA 1.585 53.581 52.037 -0.068 0.000 0.646 220 A CB -0.939 18.052 19.000 -0.016 0.000 0.806 220 A HN 0.357 nan 8.150 nan 0.000 0.448 221 G N -0.569 108.185 108.800 -0.078 0.000 2.404 221 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.215 221 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.215 221 G C 1.714 176.557 174.900 -0.095 0.000 1.174 221 G CA 0.594 45.661 45.100 -0.056 0.000 0.780 221 G HN 0.388 nan 8.290 nan 0.000 0.537 222 R N 0.473 120.857 120.500 -0.194 0.000 2.073 222 R HA 0.063 4.402 4.340 -0.001 0.000 0.229 222 R C 2.388 178.594 176.300 -0.157 0.000 1.120 222 R CA 1.154 57.129 56.100 -0.207 0.000 0.967 222 R CB -0.663 29.395 30.300 -0.402 0.000 0.862 222 R HN 0.423 nan 8.270 nan 0.000 0.436 223 K N 0.540 120.840 120.400 -0.166 0.000 2.025 223 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 223 K C 1.245 177.801 176.600 -0.074 0.000 1.049 223 K CA 1.576 57.794 56.287 -0.114 0.000 0.933 223 K CB 0.183 32.618 32.500 -0.108 0.000 0.714 223 K HN 0.040 nan 8.250 nan 0.000 0.438 224 Q N -0.540 119.222 119.800 -0.064 0.000 1.989 224 Q HA 0.051 4.391 4.340 -0.001 0.000 0.215 224 Q C -1.050 174.931 176.000 -0.033 0.000 0.809 224 Q CA -0.051 55.727 55.803 -0.042 0.000 1.024 224 Q CB 0.257 28.974 28.738 -0.035 0.000 1.236 224 Q HN 0.436 nan 8.270 nan 0.000 0.429 225 N N 1.038 119.715 118.700 -0.038 0.000 2.714 225 N HA -0.173 4.567 4.740 -0.001 0.000 0.252 225 N C -0.981 174.516 175.510 -0.022 0.000 1.014 225 N CA 0.153 53.186 53.050 -0.028 0.000 0.735 225 N CB -0.225 38.248 38.487 -0.022 0.000 0.924 225 N HN 0.222 nan 8.380 nan 0.000 0.540 226 I N 1.581 122.138 120.570 -0.022 0.000 2.412 226 I HA 0.347 4.517 4.170 -0.001 0.000 0.296 226 I C 1.003 177.116 176.117 -0.005 0.000 0.987 226 I CA -0.341 60.952 61.300 -0.012 0.000 1.180 226 I CB 1.543 39.539 38.000 -0.006 0.000 1.340 226 I HN 0.156 nan 8.210 nan 0.000 0.455 227 R N 3.606 124.102 120.500 -0.007 0.000 2.500 227 R HA 0.738 5.078 4.340 -0.001 0.000 0.277 227 R C -1.072 175.235 176.300 0.012 0.000 1.026 227 R CA -0.656 55.441 56.100 -0.006 0.000 1.058 227 R CB 1.759 32.040 30.300 -0.030 0.000 1.078 227 R HN 0.349 nan 8.270 nan 0.000 0.509 228 V N 2.964 122.885 119.914 0.011 0.000 2.623 228 V HA 0.417 4.536 4.120 -0.001 0.000 0.304 228 V C -0.603 175.463 176.094 -0.047 0.000 1.054 228 V CA -0.870 61.439 62.300 0.014 0.000 0.882 228 V CB 1.815 33.672 31.823 0.057 0.000 1.002 228 V HN 0.825 nan 8.190 nan 0.000 0.424 229 N N 1.385 120.031 118.700 -0.089 0.000 3.204 229 N HA 0.661 5.400 4.740 -0.001 0.000 0.285 229 N C -1.122 174.281 175.510 -0.179 0.000 1.536 229 N CA -0.490 52.490 53.050 -0.116 0.000 0.832 229 N CB 2.409 40.847 38.487 -0.081 0.000 1.645 229 N HN 0.659 nan 8.380 nan 0.000 0.586 230 T N -0.022 114.426 114.554 -0.176 0.000 2.885 230 T HA 0.590 4.939 4.350 -0.001 0.000 0.322 230 T C -1.708 172.877 174.700 -0.193 0.000 1.387 230 T CA -0.467 61.510 62.100 -0.205 0.000 1.041 230 T CB 0.751 69.465 68.868 -0.256 0.000 1.287 230 T HN 0.306 nan 8.240 nan 0.000 0.491 231 I N 3.062 123.520 120.570 -0.187 0.000 2.362 231 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 231 I C 0.260 176.240 176.117 -0.230 0.000 0.994 231 I CA -0.719 60.458 61.300 -0.206 0.000 1.158 231 I CB 1.927 39.823 38.000 -0.175 0.000 1.315 231 I HN 0.533 nan 8.210 nan 0.000 0.451 232 S N 5.976 121.475 115.700 -0.335 0.000 2.409 232 S HA 0.589 5.058 4.470 -0.001 0.000 0.308 232 S C 0.069 174.605 174.600 -0.107 0.000 1.080 232 S CA -0.582 57.450 58.200 -0.279 0.000 1.081 232 S CB 0.092 62.906 63.200 -0.644 0.000 1.009 232 S HN 0.638 nan 8.310 nan 0.000 0.502 233 A N 4.152 126.960 122.820 -0.021 0.000 2.286 233 A HA 0.771 5.091 4.320 -0.001 0.000 0.286 233 A C 0.863 178.562 177.584 0.192 0.000 1.097 233 A CA -0.263 51.772 52.037 -0.003 0.000 0.821 233 A CB 0.282 19.145 19.000 -0.229 0.000 1.076 233 A HN 0.885 nan 8.150 nan 0.000 0.490 234 G N 0.120 109.030 108.800 0.184 0.000 2.621 234 G HA2 0.537 4.497 3.960 -0.001 0.000 0.271 234 G HA3 0.537 4.497 3.960 -0.001 0.000 0.271 234 G C -2.515 172.512 174.900 0.211 0.000 1.236 234 G CA -1.222 44.008 45.100 0.217 0.000 0.958 234 G HN 0.604 nan 8.290 nan 0.000 0.512 235 P HA 0.312 nan 4.420 nan 0.000 0.275 235 P C -0.968 176.347 177.300 0.025 0.000 1.227 235 P CA -0.170 62.934 63.100 0.007 0.000 0.781 235 P CB 1.602 33.268 31.700 -0.056 0.000 0.906 236 L N 2.135 123.320 121.223 -0.064 0.000 2.470 236 L HA 0.576 4.916 4.340 -0.001 0.000 0.268 236 L C 0.513 177.285 176.870 -0.164 0.000 0.964 236 L CA -0.274 54.470 54.840 -0.160 0.000 0.839 236 L CB 1.885 43.653 42.059 -0.486 0.000 1.276 236 L HN 0.475 nan 8.230 nan 0.000 0.403 237 G N 2.777 111.507 108.800 -0.118 0.000 3.090 237 G HA2 0.233 4.192 3.960 -0.001 0.000 0.259 237 G HA3 0.233 4.192 3.960 -0.001 0.000 0.259 237 G C 0.500 175.333 174.900 -0.110 0.000 0.797 237 G CA 0.328 45.376 45.100 -0.086 0.000 2.032 237 G HN 0.801 nan 8.290 nan 0.000 0.614 238 S N 0.233 115.845 115.700 -0.148 0.000 2.625 238 S HA 0.221 4.691 4.470 -0.001 0.000 0.258 238 S C 1.631 176.179 174.600 -0.086 0.000 1.256 238 S CA -0.391 57.720 58.200 -0.149 0.000 0.983 238 S CB 1.208 64.302 63.200 -0.176 0.000 1.032 238 S HN 0.420 nan 8.310 nan 0.000 0.572 239 R N -0.134 120.320 120.500 -0.077 0.000 2.062 239 R HA 0.025 4.364 4.340 -0.001 0.000 0.229 239 R C 2.554 178.838 176.300 -0.028 0.000 1.128 239 R CA 1.259 57.333 56.100 -0.044 0.000 0.960 239 R CB -1.121 29.158 30.300 -0.035 0.000 0.855 239 R HN 0.800 nan 8.270 nan 0.000 0.432 240 A N 0.736 123.535 122.820 -0.035 0.000 1.902 240 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 240 A C 2.325 179.907 177.584 -0.004 0.000 1.181 240 A CA 1.750 53.771 52.037 -0.027 0.000 0.623 240 A CB -0.829 18.149 19.000 -0.038 0.000 0.818 240 A HN 0.535 nan 8.150 nan 0.000 0.443 241 A N -0.075 122.747 122.820 0.003 0.000 1.865 241 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 241 A C 2.089 179.720 177.584 0.078 0.000 1.191 241 A CA 1.935 54.006 52.037 0.057 0.000 0.623 241 A CB -0.510 18.496 19.000 0.010 0.000 0.826 241 A HN 0.532 nan 8.150 nan 0.000 0.444 242 K N -0.373 120.047 120.400 0.032 0.000 2.280 242 K HA -0.034 4.285 4.320 -0.001 0.000 0.202 242 K C 2.121 178.741 176.600 0.033 0.000 1.047 242 K CA 0.899 57.207 56.287 0.036 0.000 0.942 242 K CB -0.258 32.247 32.500 0.009 0.000 0.739 242 K HN 0.489 nan 8.250 nan 0.000 0.457 243 A N 1.233 124.063 122.820 0.016 0.000 1.897 243 A HA -0.084 4.236 4.320 -0.001 0.000 0.215 243 A C 2.025 179.600 177.584 -0.016 0.000 1.181 243 A CA 0.965 53.002 52.037 -0.001 0.000 0.620 243 A CB -0.407 18.585 19.000 -0.013 0.000 0.821 243 A HN 0.153 nan 8.150 nan 0.000 0.443 244 I N -0.957 119.600 120.570 -0.021 0.000 2.264 244 I HA -0.142 4.028 4.170 -0.001 0.000 0.248 244 I C 2.012 178.092 176.117 -0.061 0.000 1.111 244 I CA 1.254 62.487 61.300 -0.111 0.000 1.382 244 I CB -0.453 37.428 38.000 -0.200 0.000 1.060 244 I HN 0.526 nan 8.210 nan 0.000 0.418 245 G N 0.856 109.704 108.800 0.079 0.000 2.175 245 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.244 245 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.244 245 G C 0.767 175.813 174.900 0.244 0.000 0.982 245 G CA 0.331 45.500 45.100 0.115 0.000 0.641 245 G HN 0.611 nan 8.290 nan 0.000 0.527 246 F N -1.205 118.757 119.950 0.019 0.000 2.706 246 F HA 0.576 5.103 4.527 -0.001 0.000 0.308 246 F C 1.912 177.725 175.800 0.021 0.000 1.095 246 F CA -0.106 57.910 58.000 0.027 0.000 1.244 246 F CB -0.047 38.979 39.000 0.043 0.000 1.063 246 F HN 0.046 nan 8.300 nan 0.000 0.582 247 I N 2.447 123.144 120.570 0.211 0.000 2.264 247 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 247 I C 1.803 177.865 176.117 -0.091 0.000 1.111 247 I CA 1.683 62.920 61.300 -0.104 0.000 1.382 247 I CB -0.567 37.439 38.000 0.011 0.000 1.060 247 I HN 0.087 nan 8.210 nan 0.000 0.418 248 D N -0.291 120.102 120.400 -0.011 0.000 2.123 248 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 248 D C 2.327 178.623 176.300 -0.007 0.000 0.992 248 D CA 2.112 56.108 54.000 -0.007 0.000 0.833 248 D CB -0.456 40.352 40.800 0.013 0.000 0.954 248 D HN 0.497 nan 8.370 nan 0.000 0.455 249 T N -1.532 113.020 114.554 -0.003 0.000 2.821 249 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 249 T C 1.954 176.660 174.700 0.009 0.000 1.046 249 T CA 0.797 62.909 62.100 0.020 0.000 1.139 249 T CB -0.161 68.729 68.868 0.037 0.000 0.871 249 T HN -0.049 nan 8.240 nan 0.000 0.454 250 M N 0.879 120.408 119.600 -0.119 0.000 2.213 250 M HA 0.164 4.643 4.480 -0.001 0.000 0.263 250 M C 2.335 178.642 176.300 0.011 0.000 1.062 250 M CA 0.953 56.166 55.300 -0.145 0.000 1.105 250 M CB -1.143 31.185 32.600 -0.452 0.000 1.385 250 M HN 0.339 nan 8.290 nan 0.000 0.417 251 I N -0.057 120.511 120.570 -0.003 0.000 2.252 251 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 251 I C 2.210 178.388 176.117 0.102 0.000 1.102 251 I CA 0.925 62.252 61.300 0.045 0.000 1.385 251 I CB -0.227 37.780 38.000 0.010 0.000 1.064 251 I HN 0.224 nan 8.210 nan 0.000 0.414 252 E N -0.092 120.159 120.200 0.084 0.000 2.208 252 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 252 E C 1.824 178.517 176.600 0.155 0.000 0.988 252 E CA 1.021 57.482 56.400 0.102 0.000 0.828 252 E CB -0.379 29.355 29.700 0.056 0.000 0.763 252 E HN 0.552 nan 8.360 nan 0.000 0.478 253 Y N 1.331 121.655 120.300 0.039 0.000 2.184 253 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 253 Y C 2.743 178.672 175.900 0.048 0.000 1.129 253 Y CA 1.832 59.953 58.100 0.036 0.000 1.144 253 Y CB -0.263 38.200 38.460 0.005 0.000 0.995 253 Y HN -0.032 nan 8.280 nan 0.000 0.513 254 S N -0.891 114.960 115.700 0.252 0.000 2.399 254 S HA -0.266 4.203 4.470 -0.001 0.000 0.231 254 S C 1.936 176.575 174.600 0.065 0.000 1.022 254 S CA 1.420 59.713 58.200 0.155 0.000 0.983 254 S CB -0.822 62.475 63.200 0.162 0.000 0.803 254 S HN 0.673 nan 8.310 nan 0.000 0.480 255 Y N 2.188 122.483 120.300 -0.008 0.000 2.200 255 Y HA -0.053 4.497 4.550 -0.001 0.000 0.290 255 Y C 2.010 177.871 175.900 -0.066 0.000 1.137 255 Y CA 2.124 60.208 58.100 -0.027 0.000 1.163 255 Y CB -0.558 37.894 38.460 -0.013 0.000 0.988 255 Y HN 0.409 nan 8.280 nan 0.000 0.518 256 N N -0.393 118.322 118.700 0.025 0.000 2.142 256 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 256 N C 0.816 176.205 175.510 -0.202 0.000 1.023 256 N CA 1.166 54.167 53.050 -0.081 0.000 0.852 256 N CB -0.097 38.332 38.487 -0.097 0.000 0.998 256 N HN 0.367 nan 8.380 nan 0.000 0.424 257 N N 0.291 118.825 118.700 -0.277 0.000 2.280 257 N HA 0.121 4.861 4.740 -0.001 0.000 0.192 257 N C -0.262 175.141 175.510 -0.178 0.000 1.109 257 N CA -0.008 52.876 53.050 -0.276 0.000 0.855 257 N CB 0.520 38.722 38.487 -0.475 0.000 0.974 257 N HN 0.115 nan 8.380 nan 0.000 0.482 258 A N 1.787 124.514 122.820 -0.155 0.000 2.332 258 A HA 0.387 4.706 4.320 -0.001 0.000 0.258 258 A C -1.158 176.352 177.584 -0.123 0.000 1.087 258 A CA -1.022 50.949 52.037 -0.109 0.000 0.802 258 A CB 0.470 19.420 19.000 -0.084 0.000 1.042 258 A HN -0.097 nan 8.150 nan 0.000 0.489 259 P HA -0.094 nan 4.420 nan 0.000 0.215 259 P C 0.436 177.676 177.300 -0.100 0.000 1.157 259 P CA 1.069 64.114 63.100 -0.093 0.000 0.874 259 P CB 0.099 31.755 31.700 -0.075 0.000 0.790 260 I N -0.601 119.911 120.570 -0.098 0.000 2.377 260 I HA 0.211 4.381 4.170 -0.001 0.000 0.293 260 I C -0.070 175.951 176.117 -0.160 0.000 0.987 260 I CA -1.035 60.200 61.300 -0.107 0.000 1.185 260 I CB 1.386 39.340 38.000 -0.075 0.000 1.341 260 I HN -0.208 nan 8.210 nan 0.000 0.455 261 Q N 8.768 128.438 119.800 -0.216 0.000 2.322 261 Q HA 0.461 4.800 4.340 -0.001 0.000 0.256 261 Q C -1.331 174.461 176.000 -0.346 0.000 0.960 261 Q CA -0.308 55.255 55.803 -0.401 0.000 0.934 261 Q CB 0.680 29.136 28.738 -0.470 0.000 1.200 261 Q HN 0.702 nan 8.270 nan 0.000 0.435 262 K N 0.408 120.621 120.400 -0.312 0.000 2.755 262 K HA 0.378 4.697 4.320 -0.001 0.000 0.294 262 K C -1.153 175.567 176.600 0.200 0.000 1.060 262 K CA -0.901 55.391 56.287 0.008 0.000 0.845 262 K CB 0.192 32.698 32.500 0.010 0.000 1.539 262 K HN 0.503 nan 8.250 nan 0.000 0.379 263 T N -0.786 113.899 114.554 0.218 0.000 2.899 263 T HA 0.488 4.838 4.350 -0.001 0.000 0.284 263 T C -0.253 174.520 174.700 0.122 0.000 1.004 263 T CA -0.882 61.329 62.100 0.185 0.000 1.043 263 T CB 0.876 69.816 68.868 0.120 0.000 1.013 263 T HN 0.432 nan 8.240 nan 0.000 0.518 264 L N 2.270 123.563 121.223 0.116 0.000 2.317 264 L HA 0.719 5.058 4.340 -0.001 0.000 0.281 264 L C -0.014 176.922 176.870 0.111 0.000 1.024 264 L CA -0.042 54.866 54.840 0.113 0.000 0.810 264 L CB 1.650 43.788 42.059 0.131 0.000 1.240 264 L HN 1.149 nan 8.230 nan 0.000 0.427 265 T N 1.468 116.097 114.554 0.124 0.000 2.886 265 T HA 0.645 4.994 4.350 -0.001 0.000 0.292 265 T C 0.950 175.765 174.700 0.192 0.000 1.012 265 T CA -0.242 61.930 62.100 0.120 0.000 0.982 265 T CB 1.508 70.429 68.868 0.087 0.000 1.018 265 T HN 0.781 nan 8.240 nan 0.000 0.451 266 A N 2.096 125.034 122.820 0.195 0.000 1.940 266 A HA -0.246 4.074 4.320 -0.001 0.000 0.221 266 A C 2.027 179.780 177.584 0.282 0.000 1.190 266 A CA 2.626 54.857 52.037 0.324 0.000 0.647 266 A CB -1.259 17.832 19.000 0.152 0.000 0.821 266 A HN 1.037 nan 8.150 nan 0.000 0.457 267 D N -0.135 120.367 120.400 0.169 0.000 2.154 267 D HA -0.229 4.411 4.640 -0.001 0.000 0.190 267 D C 1.770 178.122 176.300 0.085 0.000 1.003 267 D CA 2.098 56.164 54.000 0.111 0.000 0.849 267 D CB -0.474 40.381 40.800 0.091 0.000 0.942 267 D HN 0.690 nan 8.370 nan 0.000 0.446 268 E N -0.533 119.720 120.200 0.089 0.000 2.153 268 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 268 E C 2.367 178.978 176.600 0.019 0.000 0.988 268 E CA 0.904 57.335 56.400 0.052 0.000 0.811 268 E CB 0.147 29.883 29.700 0.060 0.000 0.746 268 E HN 0.249 nan 8.360 nan 0.000 0.466 269 V N 0.822 120.743 119.914 0.012 0.000 2.488 269 V HA -0.084 4.036 4.120 -0.001 0.000 0.246 269 V C 2.331 178.382 176.094 -0.073 0.000 1.046 269 V CA 1.644 63.862 62.300 -0.136 0.000 1.053 269 V CB -0.723 30.778 31.823 -0.537 0.000 0.679 269 V HN 0.361 nan 8.190 nan 0.000 0.458 270 G N 0.757 109.564 108.800 0.011 0.000 2.459 270 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 270 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 270 G C 1.345 176.252 174.900 0.012 0.000 1.183 270 G CA 1.294 46.406 45.100 0.019 0.000 0.776 270 G HN 0.620 nan 8.290 nan 0.000 0.552 271 N N 1.061 119.774 118.700 0.022 0.000 2.104 271 N HA -0.058 4.682 4.740 -0.001 0.000 0.190 271 N C 2.541 178.088 175.510 0.062 0.000 1.024 271 N CA 0.813 53.884 53.050 0.034 0.000 0.853 271 N CB -0.187 38.314 38.487 0.023 0.000 1.008 271 N HN 0.370 nan 8.380 nan 0.000 0.424 272 A N 1.342 124.184 122.820 0.037 0.000 1.908 272 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 272 A C 2.370 180.013 177.584 0.098 0.000 1.181 272 A CA 1.757 53.833 52.037 0.065 0.000 0.627 272 A CB -0.841 18.161 19.000 0.004 0.000 0.818 272 A HN 0.359 nan 8.150 nan 0.000 0.445 273 A N -0.269 122.566 122.820 0.026 0.000 1.898 273 A HA 0.214 4.533 4.320 -0.001 0.000 0.216 273 A C 2.510 180.103 177.584 0.015 0.000 1.181 273 A CA 1.956 53.995 52.037 0.004 0.000 0.620 273 A CB -1.014 17.969 19.000 -0.028 0.000 0.819 273 A HN 1.049 nan 8.150 nan 0.000 0.442 274 A N -0.801 122.037 122.820 0.030 0.000 1.908 274 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 274 A C 2.040 179.650 177.584 0.044 0.000 1.181 274 A CA 1.715 53.765 52.037 0.023 0.000 0.627 274 A CB -0.789 18.227 19.000 0.026 0.000 0.818 274 A HN 0.745 nan 8.150 nan 0.000 0.445 275 F N 0.698 120.631 119.950 -0.029 0.000 2.046 275 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 275 F C 1.894 177.679 175.800 -0.024 0.000 1.123 275 F CA 1.979 59.965 58.000 -0.024 0.000 1.199 275 F CB -0.582 38.404 39.000 -0.023 0.000 0.972 275 F HN 0.135 nan 8.300 nan 0.000 0.474 276 L N 0.344 121.464 121.223 -0.172 0.000 2.187 276 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 276 L C 2.033 178.763 176.870 -0.233 0.000 1.100 276 L CA 1.263 55.947 54.840 -0.260 0.000 0.765 276 L CB -0.698 41.333 42.059 -0.045 0.000 0.904 276 L HN 0.333 nan 8.230 nan 0.000 0.437 277 V N -4.622 115.196 119.914 -0.159 0.000 3.647 277 V HA 0.151 4.271 4.120 -0.001 0.000 0.279 277 V C 1.080 177.093 176.094 -0.135 0.000 1.314 277 V CA 0.069 62.297 62.300 -0.119 0.000 1.125 277 V CB -0.538 31.245 31.823 -0.067 0.000 0.907 277 V HN 0.343 nan 8.190 nan 0.000 0.434 278 S N 0.095 115.674 115.700 -0.203 0.000 2.713 278 S HA 0.604 5.073 4.470 -0.001 0.000 0.283 278 S C -1.692 172.790 174.600 -0.196 0.000 1.161 278 S CA -1.171 56.929 58.200 -0.167 0.000 0.999 278 S CB 1.455 64.573 63.200 -0.138 0.000 1.039 278 S HN 0.159 nan 8.310 nan 0.000 0.548 279 P HA 0.073 nan 4.420 nan 0.000 0.223 279 P C 1.276 178.509 177.300 -0.112 0.000 1.151 279 P CA 0.653 63.692 63.100 -0.100 0.000 0.787 279 P CB -0.121 31.548 31.700 -0.053 0.000 0.788 280 L N -0.989 120.156 121.223 -0.130 0.000 2.191 280 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 280 L C 1.875 178.632 176.870 -0.188 0.000 1.103 280 L CA 1.340 56.140 54.840 -0.068 0.000 0.769 280 L CB -0.989 41.129 42.059 0.098 0.000 0.908 280 L HN -0.027 nan 8.230 nan 0.000 0.438 281 A N -0.384 122.151 122.820 -0.475 0.000 2.476 281 A HA 0.105 4.424 4.320 -0.001 0.000 0.263 281 A C 1.994 179.453 177.584 -0.208 0.000 1.342 281 A CA 0.446 52.196 52.037 -0.477 0.000 0.926 281 A CB -0.388 18.127 19.000 -0.807 0.000 1.019 281 A HN 0.423 nan 8.150 nan 0.000 0.515 282 S N -0.899 114.724 115.700 -0.128 0.000 2.465 282 S HA -0.002 4.468 4.470 -0.001 0.000 0.241 282 S C 1.378 175.954 174.600 -0.041 0.000 1.000 282 S CA 1.120 59.276 58.200 -0.073 0.000 0.964 282 S CB -0.183 62.988 63.200 -0.049 0.000 0.763 282 S HN 0.958 nan 8.310 nan 0.000 0.512 283 A N 0.389 123.193 122.820 -0.026 0.000 2.470 283 A HA 0.561 4.881 4.320 -0.001 0.000 0.251 283 A C 0.449 178.034 177.584 0.001 0.000 1.245 283 A CA -0.500 51.535 52.037 -0.004 0.000 0.932 283 A CB 0.071 19.078 19.000 0.011 0.000 1.037 283 A HN 0.532 nan 8.150 nan 0.000 0.522 284 I N 0.851 121.412 120.570 -0.015 0.000 2.330 284 I HA 0.379 4.549 4.170 -0.001 0.000 0.286 284 I C -0.121 175.983 176.117 -0.021 0.000 1.025 284 I CA -0.087 61.209 61.300 -0.005 0.000 1.197 284 I CB 1.473 39.477 38.000 0.006 0.000 1.358 284 I HN 0.046 nan 8.210 nan 0.000 0.467 285 T N 3.346 117.896 114.554 -0.007 0.000 2.923 285 T HA 0.560 4.910 4.350 -0.001 0.000 0.311 285 T C 0.460 175.159 174.700 -0.002 0.000 1.183 285 T CA 0.394 62.489 62.100 -0.008 0.000 1.020 285 T CB 1.627 70.497 68.868 0.003 0.000 1.165 285 T HN 0.917 nan 8.240 nan 0.000 0.482 286 G N 1.540 110.334 108.800 -0.011 0.000 2.159 286 G HA2 0.015 3.975 3.960 -0.001 0.000 0.256 286 G HA3 0.015 3.975 3.960 -0.001 0.000 0.256 286 G C 0.367 175.248 174.900 -0.032 0.000 0.977 286 G CA 0.292 45.383 45.100 -0.014 0.000 0.652 286 G HN 1.281 nan 8.290 nan 0.000 0.531 287 A N -0.451 122.346 122.820 -0.039 0.000 2.304 287 A HA 0.780 5.100 4.320 -0.001 0.000 0.271 287 A C 0.471 178.001 177.584 -0.090 0.000 1.091 287 A CA 0.797 52.808 52.037 -0.045 0.000 0.812 287 A CB 0.811 19.798 19.000 -0.022 0.000 1.056 287 A HN 0.768 nan 8.150 nan 0.000 0.489 288 T N 3.193 117.685 114.554 -0.102 0.000 2.991 288 T HA 0.406 4.755 4.350 -0.001 0.000 0.347 288 T C -0.402 174.140 174.700 -0.264 0.000 1.122 288 T CA -0.125 61.846 62.100 -0.215 0.000 1.062 288 T CB -0.066 68.675 68.868 -0.212 0.000 1.043 288 T HN 0.415 nan 8.240 nan 0.000 0.491 289 I N 3.262 123.680 120.570 -0.252 0.000 2.353 289 I HA 0.318 4.488 4.170 -0.001 0.000 0.293 289 I C -0.484 175.467 176.117 -0.276 0.000 0.992 289 I CA -0.879 60.330 61.300 -0.151 0.000 1.268 289 I CB 0.949 38.915 38.000 -0.057 0.000 1.387 289 I HN 0.605 nan 8.210 nan 0.000 0.478 290 Y N 4.788 125.069 120.300 -0.032 0.000 2.454 290 Y HA 0.293 4.843 4.550 -0.001 0.000 0.345 290 Y C 0.404 176.286 175.900 -0.031 0.000 0.970 290 Y CA -0.627 57.453 58.100 -0.034 0.000 1.204 290 Y CB 1.116 39.556 38.460 -0.033 0.000 1.122 290 Y HN 0.216 nan 8.280 nan 0.000 0.514 291 V N 3.806 123.747 119.914 0.046 0.000 2.184 291 V HA 0.158 4.277 4.120 -0.001 0.000 0.262 291 V C -0.179 175.948 176.094 0.054 0.000 1.209 291 V CA -0.383 61.929 62.300 0.021 0.000 1.070 291 V CB -0.072 31.720 31.823 -0.051 0.000 1.244 291 V HN 0.851 nan 8.190 nan 0.000 0.477 292 D N 1.107 121.561 120.400 0.090 0.000 2.602 292 D HA 0.075 4.715 4.640 -0.001 0.000 0.265 292 D C 0.461 176.801 176.300 0.067 0.000 1.454 292 D CA -0.535 53.526 54.000 0.101 0.000 0.795 292 D CB -0.075 40.810 40.800 0.142 0.000 1.140 292 D HN 0.275 nan 8.370 nan 0.000 0.486 293 N N 0.570 119.296 118.700 0.042 0.000 2.800 293 N HA -0.151 4.589 4.740 -0.001 0.000 0.250 293 N C 1.244 176.750 175.510 -0.008 0.000 1.078 293 N CA 1.568 54.625 53.050 0.012 0.000 0.804 293 N CB -1.516 36.977 38.487 0.011 0.000 1.135 293 N HN 0.707 nan 8.380 nan 0.000 0.565 294 G N -0.984 107.817 108.800 0.000 0.000 2.179 294 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.260 294 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.260 294 G C 0.940 175.812 174.900 -0.047 0.000 0.977 294 G CA 0.726 45.807 45.100 -0.031 0.000 0.641 294 G HN 0.453 nan 8.290 nan 0.000 0.533 295 L N 2.498 123.711 121.223 -0.016 0.000 2.011 295 L HA -0.238 4.102 4.340 -0.001 0.000 0.225 295 L C 2.641 179.485 176.870 -0.043 0.000 1.084 295 L CA 3.564 58.402 54.840 -0.003 0.000 0.791 295 L CB -1.243 40.851 42.059 0.059 0.000 0.898 295 L HN 0.806 nan 8.230 nan 0.000 0.440 296 N N -2.077 116.565 118.700 -0.096 0.000 2.247 296 N HA -0.204 4.535 4.740 -0.001 0.000 0.189 296 N C 1.380 176.770 175.510 -0.201 0.000 1.009 296 N CA 1.563 54.491 53.050 -0.203 0.000 0.872 296 N CB -0.677 37.530 38.487 -0.468 0.000 0.980 296 N HN 0.350 nan 8.380 nan 0.000 0.436 297 S N -0.664 114.936 115.700 -0.167 0.000 2.562 297 S HA 0.151 4.620 4.470 -0.001 0.000 0.221 297 S C 0.454 174.998 174.600 -0.093 0.000 0.975 297 S CA 0.155 58.273 58.200 -0.137 0.000 0.918 297 S CB -0.126 63.004 63.200 -0.117 0.000 0.772 297 S HN 0.280 nan 8.310 nan 0.000 0.531 298 M N 0.915 120.470 119.600 -0.074 0.000 2.233 298 M HA 0.240 4.720 4.480 -0.001 0.000 0.350 298 M C 1.550 177.827 176.300 -0.038 0.000 1.176 298 M CA -0.206 55.062 55.300 -0.054 0.000 1.150 298 M CB 0.398 32.973 32.600 -0.041 0.000 1.530 298 M HN 0.190 nan 8.290 nan 0.000 0.459 299 G N 2.232 111.010 108.800 -0.037 0.000 2.744 299 G HA2 0.369 4.329 3.960 -0.001 0.000 0.211 299 G HA3 0.369 4.329 3.960 -0.001 0.000 0.211 299 G C 0.203 175.109 174.900 0.010 0.000 1.146 299 G CA 0.363 45.452 45.100 -0.019 0.000 0.787 299 G HN 0.619 nan 8.290 nan 0.000 0.534 300 V N -4.123 115.794 119.914 0.004 0.000 3.216 300 V HA 0.860 4.980 4.120 -0.001 0.000 0.302 300 V C -0.829 175.285 176.094 0.033 0.000 1.286 300 V CA -1.266 61.066 62.300 0.053 0.000 1.048 300 V CB 1.299 33.158 31.823 0.061 0.000 1.081 300 V HN 0.404 nan 8.190 nan 0.000 0.442 301 A N 1.342 124.223 122.820 0.102 0.000 2.301 301 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 301 A C 0.708 178.306 177.584 0.023 0.000 1.185 301 A CA -0.638 51.413 52.037 0.024 0.000 0.830 301 A CB 0.634 19.680 19.000 0.078 0.000 1.112 301 A HN 1.104 nan 8.150 nan 0.000 0.508 302 L N 1.277 122.446 121.223 -0.091 0.000 2.093 302 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 302 L C 1.897 178.797 176.870 0.050 0.000 1.085 302 L CA 1.498 56.283 54.840 -0.090 0.000 0.755 302 L CB -0.441 41.538 42.059 -0.132 0.000 0.904 302 L HN 0.884 nan 8.230 nan 0.000 0.435 303 D N -0.815 119.588 120.400 0.006 0.000 2.371 303 D HA -0.112 4.527 4.640 -0.001 0.000 0.221 303 D C 1.157 177.523 176.300 0.110 0.000 0.986 303 D CA 0.224 54.249 54.000 0.042 0.000 0.899 303 D CB -0.362 40.424 40.800 -0.024 0.000 0.902 303 D HN 0.112 nan 8.370 nan 0.000 0.530 304 S N 1.280 117.099 115.700 0.198 0.000 2.563 304 S HA 0.041 4.510 4.470 -0.001 0.000 0.294 304 S C -1.430 173.171 174.600 0.001 0.000 1.279 304 S CA -0.980 57.280 58.200 0.099 0.000 1.069 304 S CB 1.008 64.231 63.200 0.039 0.000 0.828 304 S HN -0.083 nan 8.310 nan 0.000 0.497 305 P HA -0.108 nan 4.420 nan 0.000 0.222 305 P C 1.352 178.576 177.300 -0.126 0.000 1.142 305 P CA 1.027 64.097 63.100 -0.050 0.000 0.788 305 P CB -0.372 31.305 31.700 -0.040 0.000 0.767 306 V N -5.885 113.845 119.914 -0.307 0.000 2.970 306 V HA -0.035 4.085 4.120 -0.001 0.000 0.260 306 V C 0.864 176.696 176.094 -0.436 0.000 1.100 306 V CA 0.922 62.956 62.300 -0.443 0.000 1.122 306 V CB -1.318 30.126 31.823 -0.632 0.000 0.721 306 V HN -0.205 nan 8.190 nan 0.000 0.483 307 F N 0.000 119.948 119.950 -0.003 0.000 2.286 307 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 307 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 307 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574