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 1j0b_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MHPKIFALLA KFPRVELIPW ETPIQYLPNI SREIGADVYI KRDDLTGLGI DATA SEQUENCE GGNKIRKLEY LLGDALSKGA DVVITVGAVH SNHAFVTGLA AKKLGLDAIL DATA SEQUENCE VLRGKEELKG NYLLDKIMGI ETRVYDAKDS FELMKYAEEI AEELKREGRK DATA SEQUENCE PYVIPPGGAS PIGTLGYVRA VGEIATQSEV KFDSIVVAAG SGGTLAGLSL DATA SEQUENCE GLSILNEDIR PVGIAVGRFG EVMTSKLDNL IKEAAELLGV KVEVRPELYD DATA SEQUENCE YSFGEYGKIT GEVAQIIRKV GTREGIILDP VYTGKAFYGL VDLARKGELG DATA SEQUENCE EKILFIHTGG ISGTFHYGDK LLSLL 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 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 H N 6.633 125.719 119.070 0.028 0.000 2.803 2 H HA 0.316 4.871 4.556 -0.001 0.000 0.330 2 H C -1.805 173.572 175.328 0.082 0.000 1.057 2 H CA -0.678 55.393 56.048 0.038 0.000 1.458 2 H CB 1.055 30.840 29.762 0.040 0.000 1.470 2 H HN 0.499 nan 8.280 nan 0.000 0.560 3 P HA -0.310 nan 4.420 nan 0.000 0.207 3 P C 1.437 178.933 177.300 0.327 0.000 1.115 3 P CA 1.720 64.878 63.100 0.097 0.000 0.956 3 P CB 0.188 31.835 31.700 -0.088 0.000 0.774 4 K N -0.323 120.304 120.400 0.378 0.000 2.127 4 K HA -0.211 4.108 4.320 -0.001 0.000 0.212 4 K C 2.255 178.970 176.600 0.192 0.000 1.050 4 K CA 1.874 58.315 56.287 0.256 0.000 0.929 4 K CB -0.593 32.034 32.500 0.212 0.000 0.715 4 K HN 0.098 nan 8.250 nan 0.000 0.457 5 I N 0.101 120.811 120.570 0.234 0.000 2.060 5 I HA -0.281 3.888 4.170 -0.001 0.000 0.233 5 I C 2.208 178.423 176.117 0.163 0.000 1.054 5 I CA 1.364 62.742 61.300 0.130 0.000 1.318 5 I CB -0.685 37.383 38.000 0.113 0.000 1.054 5 I HN 0.191 nan 8.210 nan 0.000 0.395 6 F N 2.088 122.087 119.950 0.081 0.000 2.080 6 F HA -0.459 4.068 4.527 -0.000 0.000 0.289 6 F C 2.433 178.277 175.800 0.073 0.000 1.101 6 F CA 2.018 60.059 58.000 0.068 0.000 1.267 6 F CB -1.071 37.963 39.000 0.058 0.000 0.943 6 F HN 0.147 nan 8.300 nan 0.000 0.508 7 A N 0.695 123.423 122.820 -0.154 0.000 1.849 7 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 7 A C 2.246 179.753 177.584 -0.128 0.000 1.202 7 A CA 2.174 54.057 52.037 -0.256 0.000 0.629 7 A CB -1.500 17.478 19.000 -0.036 0.000 0.834 7 A HN 0.563 nan 8.150 nan 0.000 0.447 8 L N -1.055 120.151 121.223 -0.029 0.000 2.661 8 L HA -0.067 4.272 4.340 -0.001 0.000 0.236 8 L C 0.799 177.657 176.870 -0.021 0.000 1.176 8 L CA 0.505 55.342 54.840 -0.004 0.000 0.836 8 L CB -0.370 41.680 42.059 -0.015 0.000 0.960 8 L HN 0.378 nan 8.230 nan 0.000 0.455 9 L N -1.656 119.553 121.223 -0.023 0.000 3.519 9 L HA 0.266 4.605 4.340 -0.001 0.000 0.323 9 L C 1.553 178.484 176.870 0.101 0.000 1.289 9 L CA -0.142 54.719 54.840 0.035 0.000 1.039 9 L CB 0.375 42.431 42.059 -0.004 0.000 1.438 9 L HN 0.009 nan 8.230 nan 0.000 0.619 10 A N 0.563 123.345 122.820 -0.063 0.000 2.251 10 A HA -0.011 4.308 4.320 -0.001 0.000 0.209 10 A C 1.744 179.311 177.584 -0.028 0.000 1.187 10 A CA 0.527 52.445 52.037 -0.199 0.000 0.823 10 A CB -0.140 18.552 19.000 -0.514 0.000 0.846 10 A HN 0.450 nan 8.150 nan 0.000 0.486 11 K N -1.691 118.775 120.400 0.110 0.000 2.413 11 K HA 0.347 4.666 4.320 -0.001 0.000 0.204 11 K C -0.897 175.607 176.600 -0.161 0.000 1.041 11 K CA -0.491 55.772 56.287 -0.039 0.000 1.082 11 K CB 0.059 32.485 32.500 -0.123 0.000 0.871 11 K HN 0.121 nan 8.250 nan 0.000 0.535 12 F N 2.446 122.405 119.950 0.015 0.000 2.408 12 F HA 0.374 4.901 4.527 -0.001 0.000 0.325 12 F C -1.915 173.868 175.800 -0.028 0.000 1.082 12 F CA -2.759 55.276 58.000 0.057 0.000 1.032 12 F CB 0.796 39.928 39.000 0.220 0.000 1.259 12 F HN -0.079 nan 8.300 nan 0.000 0.503 13 P HA 0.204 nan 4.420 nan 0.000 0.219 13 P C -0.578 176.591 177.300 -0.219 0.000 1.832 13 P CA -0.312 62.754 63.100 -0.056 0.000 1.014 13 P CB 0.056 31.734 31.700 -0.038 0.000 1.939 14 R N 1.340 121.623 120.500 -0.362 0.000 2.298 14 R HA 0.289 4.628 4.340 -0.001 0.000 0.310 14 R C -0.493 175.634 176.300 -0.287 0.000 1.068 14 R CA -0.428 55.327 56.100 -0.576 0.000 0.957 14 R CB 0.657 30.559 30.300 -0.664 0.000 1.003 14 R HN 0.014 nan 8.270 nan 0.000 0.454 15 V N 5.891 125.658 119.914 -0.246 0.000 2.174 15 V HA 0.045 4.164 4.120 -0.001 0.000 0.259 15 V C -0.221 175.786 176.094 -0.145 0.000 1.261 15 V CA -0.260 61.945 62.300 -0.157 0.000 1.137 15 V CB 0.376 32.120 31.823 -0.131 0.000 1.290 15 V HN 0.841 nan 8.190 nan 0.000 0.486 16 E N 3.567 123.685 120.200 -0.138 0.000 3.072 16 E HA -0.121 4.228 4.350 -0.001 0.000 0.241 16 E C 0.284 176.816 176.600 -0.115 0.000 0.962 16 E CA 0.035 56.361 56.400 -0.123 0.000 0.955 16 E CB 0.406 30.051 29.700 -0.093 0.000 0.899 16 E HN 0.357 nan 8.360 nan 0.000 0.547 17 L N 3.500 124.642 121.223 -0.135 0.000 2.672 17 L HA 0.277 4.617 4.340 -0.001 0.000 0.236 17 L C 0.499 177.252 176.870 -0.195 0.000 1.092 17 L CA 0.433 55.195 54.840 -0.130 0.000 0.887 17 L CB 0.130 42.121 42.059 -0.113 0.000 1.168 17 L HN 0.485 nan 8.230 nan 0.000 0.502 18 I N 1.697 122.102 120.570 -0.274 0.000 2.354 18 I HA 0.220 4.389 4.170 -0.001 0.000 0.286 18 I C -1.522 174.300 176.117 -0.492 0.000 1.007 18 I CA -1.209 59.779 61.300 -0.519 0.000 1.167 18 I CB 1.904 39.581 38.000 -0.539 0.000 1.320 18 I HN -0.106 nan 8.210 nan 0.000 0.458 19 P HA 0.104 nan 4.420 nan 0.000 0.255 19 P C -1.319 176.120 177.300 0.232 0.000 1.357 19 P CA 0.159 63.249 63.100 -0.017 0.000 0.839 19 P CB -0.218 31.676 31.700 0.322 0.000 1.356 20 W N -2.502 118.789 121.300 -0.015 0.000 3.002 20 W HA 0.348 5.007 4.660 -0.001 0.000 0.346 20 W C -1.676 174.834 176.519 -0.014 0.000 1.158 20 W CA -0.936 56.401 57.345 -0.013 0.000 1.150 20 W CB 0.419 29.872 29.460 -0.011 0.000 1.446 20 W HN -0.341 nan 8.180 nan 0.000 0.564 21 E N 1.769 122.102 120.200 0.222 0.000 2.259 21 E HA 0.314 4.664 4.350 -0.001 0.000 0.281 21 E C 0.138 176.904 176.600 0.276 0.000 1.037 21 E CA -0.388 56.089 56.400 0.128 0.000 0.854 21 E CB 1.191 30.952 29.700 0.102 0.000 1.051 21 E HN 0.372 nan 8.360 nan 0.000 0.409 22 T N 1.466 116.107 114.554 0.146 0.000 2.814 22 T HA 0.189 4.538 4.350 -0.001 0.000 0.297 22 T C -2.071 172.718 174.700 0.148 0.000 0.956 22 T CA -1.838 60.382 62.100 0.200 0.000 1.123 22 T CB 0.594 69.519 68.868 0.096 0.000 0.902 22 T HN 0.214 nan 8.240 nan 0.000 0.528 23 P HA 0.186 nan 4.420 nan 0.000 0.265 23 P C -0.637 176.729 177.300 0.110 0.000 1.193 23 P CA -0.162 63.006 63.100 0.113 0.000 0.765 23 P CB 0.564 32.322 31.700 0.096 0.000 0.823 24 I N 3.759 124.398 120.570 0.114 0.000 2.359 24 I HA 0.167 4.336 4.170 -0.001 0.000 0.284 24 I C 0.768 176.993 176.117 0.181 0.000 1.018 24 I CA -0.492 60.894 61.300 0.144 0.000 1.173 24 I CB 1.001 39.082 38.000 0.135 0.000 1.326 24 I HN 0.318 nan 8.210 nan 0.000 0.462 25 Q N 5.433 125.368 119.800 0.224 0.000 2.257 25 Q HA 0.456 4.796 4.340 -0.001 0.000 0.262 25 Q C -1.047 175.211 176.000 0.430 0.000 0.997 25 Q CA -0.869 55.095 55.803 0.269 0.000 0.873 25 Q CB 2.130 30.977 28.738 0.181 0.000 1.312 25 Q HN 0.483 nan 8.270 nan 0.000 0.450 26 Y N 1.362 121.857 120.300 0.325 0.000 2.334 26 Y HA 0.480 5.029 4.550 -0.000 0.000 0.325 26 Y C -1.051 174.906 175.900 0.096 0.000 1.308 26 Y CA -1.007 57.259 58.100 0.277 0.000 1.389 26 Y CB 0.881 39.456 38.460 0.191 0.000 1.328 26 Y HN 0.588 nan 8.280 nan 0.000 0.532 27 L N 6.592 127.275 121.223 -0.900 0.000 2.490 27 L HA 0.297 4.637 4.340 -0.001 0.000 0.256 27 L C -2.058 174.245 176.870 -0.946 0.000 1.089 27 L CA -1.592 52.854 54.840 -0.656 0.000 0.916 27 L CB 1.786 43.666 42.059 -0.298 0.000 1.188 27 L HN 0.513 nan 8.230 nan 0.000 0.476 28 P HA -0.107 nan 4.420 nan 0.000 0.214 28 P C 0.772 177.974 177.300 -0.164 0.000 1.162 28 P CA 1.213 64.119 63.100 -0.322 0.000 0.874 28 P CB 0.270 31.978 31.700 0.014 0.000 0.784 29 N N -0.087 118.547 118.700 -0.111 0.000 2.334 29 N HA -0.111 4.628 4.740 -0.001 0.000 0.187 29 N C 1.659 177.127 175.510 -0.071 0.000 1.016 29 N CA 0.984 53.996 53.050 -0.064 0.000 0.879 29 N CB -0.434 38.029 38.487 -0.040 0.000 0.965 29 N HN 0.228 nan 8.380 nan 0.000 0.438 30 I N -0.161 120.347 120.570 -0.102 0.000 2.731 30 I HA 0.030 4.199 4.170 -0.001 0.000 0.260 30 I C 1.927 177.982 176.117 -0.104 0.000 1.138 30 I CA 0.596 61.852 61.300 -0.074 0.000 1.461 30 I CB -0.829 37.179 38.000 0.013 0.000 1.128 30 I HN -0.046 nan 8.210 nan 0.000 0.438 31 S N 0.633 116.243 115.700 -0.151 0.000 2.387 31 S HA -0.097 4.372 4.470 -0.001 0.000 0.226 31 S C 2.085 176.659 174.600 -0.045 0.000 1.026 31 S CA 0.812 58.954 58.200 -0.098 0.000 0.972 31 S CB -0.129 63.014 63.200 -0.094 0.000 0.814 31 S HN 0.349 nan 8.310 nan 0.000 0.477 32 R N 1.182 121.659 120.500 -0.038 0.000 2.148 32 R HA 0.025 4.365 4.340 -0.001 0.000 0.227 32 R C 2.002 178.283 176.300 -0.031 0.000 1.103 32 R CA 1.187 57.278 56.100 -0.015 0.000 0.983 32 R CB -0.065 30.232 30.300 -0.005 0.000 0.874 32 R HN 0.436 nan 8.270 nan 0.000 0.451 33 E N 0.544 120.714 120.200 -0.050 0.000 2.190 33 E HA -0.059 4.290 4.350 -0.001 0.000 0.191 33 E C 1.870 178.425 176.600 -0.075 0.000 0.978 33 E CA 0.798 57.164 56.400 -0.057 0.000 0.839 33 E CB 0.122 29.785 29.700 -0.062 0.000 0.787 33 E HN 0.560 nan 8.360 nan 0.000 0.473 34 I N -4.031 116.484 120.570 -0.091 0.000 3.860 34 I HA 0.388 4.558 4.170 -0.001 0.000 0.319 34 I C 1.149 177.219 176.117 -0.079 0.000 1.279 34 I CA 0.656 61.888 61.300 -0.113 0.000 1.220 34 I CB 0.584 38.486 38.000 -0.163 0.000 1.027 34 I HN 0.124 nan 8.210 nan 0.000 0.428 35 G N 1.849 110.618 108.800 -0.051 0.000 2.160 35 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.244 35 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.244 35 G C 0.067 174.959 174.900 -0.014 0.000 1.022 35 G CA 0.123 45.206 45.100 -0.028 0.000 0.741 35 G HN 1.204 nan 8.290 nan 0.000 0.508 36 A N -0.527 122.287 122.820 -0.009 0.000 2.577 36 A HA 0.597 4.917 4.320 -0.001 0.000 0.297 36 A C -0.640 176.967 177.584 0.037 0.000 1.060 36 A CA -0.442 51.606 52.037 0.018 0.000 0.697 36 A CB 1.011 20.019 19.000 0.013 0.000 1.281 36 A HN 0.161 nan 8.150 nan 0.000 0.402 37 D N 1.564 122.009 120.400 0.075 0.000 2.451 37 D HA 0.201 4.841 4.640 -0.001 0.000 0.254 37 D C -0.117 176.219 176.300 0.060 0.000 1.204 37 D CA 0.745 54.804 54.000 0.098 0.000 0.896 37 D CB 1.378 42.195 40.800 0.029 0.000 1.136 37 D HN 0.467 nan 8.370 nan 0.000 0.499 38 V N 5.563 125.450 119.914 -0.045 0.000 2.250 38 V HA 0.202 4.322 4.120 -0.001 0.000 0.268 38 V C -0.925 175.202 176.094 0.055 0.000 1.043 38 V CA -0.564 61.770 62.300 0.057 0.000 0.814 38 V CB -0.729 31.132 31.823 0.064 0.000 1.072 38 V HN 0.322 nan 8.190 nan 0.000 0.451 39 Y N 4.749 125.247 120.300 0.330 0.000 2.281 39 Y HA 0.517 5.066 4.550 -0.002 0.000 0.337 39 Y C 0.418 176.457 175.900 0.232 0.000 1.304 39 Y CA -0.147 58.155 58.100 0.336 0.000 1.465 39 Y CB 1.140 39.918 38.460 0.531 0.000 1.350 39 Y HN 0.509 nan 8.280 nan 0.000 0.575 40 I N 1.266 122.060 120.570 0.373 0.000 2.619 40 I HA 0.299 4.469 4.170 -0.001 0.000 0.292 40 I C -1.335 174.898 176.117 0.193 0.000 1.100 40 I CA -0.968 60.491 61.300 0.264 0.000 1.043 40 I CB 1.556 39.678 38.000 0.204 0.000 1.239 40 I HN 0.536 nan 8.210 nan 0.000 0.420 41 K N 7.193 127.657 120.400 0.107 0.000 2.293 41 K HA 0.427 4.747 4.320 -0.001 0.000 0.267 41 K C -0.594 176.043 176.600 0.062 0.000 1.010 41 K CA -0.767 55.559 56.287 0.064 0.000 0.875 41 K CB 0.865 33.365 32.500 -0.000 0.000 1.106 41 K HN 0.517 nan 8.250 nan 0.000 0.450 42 R N 3.754 124.299 120.500 0.076 0.000 2.853 42 R HA 0.004 4.343 4.340 -0.001 0.000 0.238 42 R C -0.305 176.011 176.300 0.026 0.000 1.538 42 R CA 0.053 56.182 56.100 0.048 0.000 1.166 42 R CB -0.183 30.152 30.300 0.058 0.000 1.201 42 R HN 0.637 nan 8.270 nan 0.000 0.606 43 D N 0.820 121.227 120.400 0.011 0.000 2.333 43 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 43 D C 1.044 177.332 176.300 -0.020 0.000 0.984 43 D CA 0.671 54.681 54.000 0.016 0.000 0.873 43 D CB 0.251 41.091 40.800 0.068 0.000 0.935 43 D HN 0.464 nan 8.370 nan 0.000 0.521 44 D N 0.258 120.585 120.400 -0.121 0.000 2.403 44 D HA -0.152 4.487 4.640 -0.001 0.000 0.227 44 D C 0.950 177.196 176.300 -0.090 0.000 0.995 44 D CA 0.364 54.233 54.000 -0.218 0.000 0.928 44 D CB -0.162 40.194 40.800 -0.740 0.000 0.887 44 D HN 0.283 nan 8.370 nan 0.000 0.529 45 L N 1.080 122.298 121.223 -0.009 0.000 3.209 45 L HA 0.163 4.502 4.340 -0.001 0.000 0.279 45 L C 1.491 178.459 176.870 0.164 0.000 1.301 45 L CA -0.120 54.773 54.840 0.088 0.000 1.004 45 L CB 0.647 42.777 42.059 0.118 0.000 1.402 45 L HN -0.079 nan 8.230 nan 0.000 0.577 46 T N -3.748 110.838 114.554 0.055 0.000 3.007 46 T HA 0.100 4.449 4.350 -0.001 0.000 0.270 46 T C 1.573 176.253 174.700 -0.033 0.000 1.107 46 T CA 1.046 63.114 62.100 -0.053 0.000 1.118 46 T CB 0.431 69.240 68.868 -0.097 0.000 0.889 46 T HN 0.564 nan 8.240 nan 0.000 0.506 47 G N 1.322 110.193 108.800 0.118 0.000 3.349 47 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.202 47 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.202 47 G C -0.070 174.888 174.900 0.097 0.000 1.588 47 G CA -0.203 45.003 45.100 0.177 0.000 1.198 47 G HN 0.651 nan 8.290 nan 0.000 0.588 48 L N 2.918 124.163 121.223 0.035 0.000 2.530 48 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 48 L C 1.647 178.551 176.870 0.058 0.000 1.141 48 L CA 1.665 56.519 54.840 0.023 0.000 0.905 48 L CB -0.020 42.023 42.059 -0.027 0.000 1.202 48 L HN 1.944 nan 8.230 nan 0.000 0.473 49 G N 4.754 113.618 108.800 0.105 0.000 2.779 49 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.284 49 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.284 49 G C 0.383 175.407 174.900 0.205 0.000 1.326 49 G CA 0.432 45.691 45.100 0.265 0.000 0.983 49 G HN 1.007 nan 8.290 nan 0.000 0.555 50 I N -0.585 120.087 120.570 0.170 0.000 3.817 50 I HA 0.612 4.781 4.170 -0.001 0.000 0.325 50 I C 1.163 177.313 176.117 0.055 0.000 1.550 50 I CA 0.573 61.911 61.300 0.062 0.000 1.100 50 I CB 0.264 38.258 38.000 -0.009 0.000 1.216 50 I HN 2.134 nan 8.210 nan 0.000 0.481 51 G N 1.887 110.726 108.800 0.064 0.000 2.574 51 G HA2 0.134 4.093 3.960 -0.001 0.000 0.282 51 G HA3 0.134 4.093 3.960 -0.001 0.000 0.282 51 G C 0.430 175.352 174.900 0.037 0.000 1.257 51 G CA 0.299 45.422 45.100 0.037 0.000 0.956 51 G HN 1.974 nan 8.290 nan 0.000 0.560 52 G N -1.968 106.848 108.800 0.028 0.000 2.619 52 G HA2 0.301 4.261 3.960 -0.001 0.000 0.686 52 G HA3 0.301 4.261 3.960 -0.001 0.000 0.686 52 G C 0.506 175.447 174.900 0.068 0.000 1.256 52 G CA 0.604 45.731 45.100 0.044 0.000 0.826 52 G HN 2.270 nan 8.290 nan 0.000 0.619 53 N N 0.379 119.143 118.700 0.106 0.000 2.364 53 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 53 N C 1.766 177.407 175.510 0.219 0.000 1.022 53 N CA 1.793 54.987 53.050 0.241 0.000 0.883 53 N CB -0.199 38.409 38.487 0.201 0.000 0.965 53 N HN 0.541 nan 8.380 nan 0.000 0.438 54 K N 1.059 121.535 120.400 0.125 0.000 2.034 54 K HA -0.110 4.209 4.320 -0.001 0.000 0.214 54 K C 2.018 178.659 176.600 0.069 0.000 1.051 54 K CA 0.779 57.131 56.287 0.107 0.000 0.931 54 K CB -0.869 31.662 32.500 0.051 0.000 0.715 54 K HN 0.217 nan 8.250 nan 0.000 0.446 55 I N 1.224 121.809 120.570 0.025 0.000 2.182 55 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 55 I C 2.352 178.457 176.117 -0.020 0.000 1.073 55 I CA 1.585 62.874 61.300 -0.018 0.000 1.335 55 I CB -0.540 37.428 38.000 -0.053 0.000 1.031 55 I HN 0.171 nan 8.210 nan 0.000 0.420 56 R N 0.057 120.539 120.500 -0.030 0.000 2.075 56 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 56 R C 2.206 178.545 176.300 0.065 0.000 1.126 56 R CA 1.135 57.196 56.100 -0.065 0.000 0.963 56 R CB -0.274 29.842 30.300 -0.307 0.000 0.858 56 R HN 0.374 nan 8.270 nan 0.000 0.435 57 K N 0.100 120.562 120.400 0.103 0.000 2.167 57 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 57 K C 1.841 178.549 176.600 0.180 0.000 1.052 57 K CA 0.619 56.996 56.287 0.150 0.000 0.956 57 K CB -0.050 32.549 32.500 0.164 0.000 0.735 57 K HN 0.020 nan 8.250 nan 0.000 0.451 58 L N 2.029 123.325 121.223 0.122 0.000 2.201 58 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 58 L C 1.824 178.731 176.870 0.060 0.000 1.105 58 L CA 1.638 56.527 54.840 0.081 0.000 0.775 58 L CB -0.177 41.893 42.059 0.018 0.000 0.913 58 L HN 0.134 nan 8.230 nan 0.000 0.440 59 E N -1.797 118.439 120.200 0.059 0.000 2.153 59 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 59 E C 1.625 178.157 176.600 -0.113 0.000 0.988 59 E CA 1.307 57.679 56.400 -0.047 0.000 0.811 59 E CB -0.050 29.604 29.700 -0.076 0.000 0.746 59 E HN 0.561 nan 8.360 nan 0.000 0.466 60 Y N -0.431 119.877 120.300 0.014 0.000 2.503 60 Y HA 0.061 4.610 4.550 -0.001 0.000 0.278 60 Y C 1.788 177.740 175.900 0.086 0.000 1.111 60 Y CA 0.203 58.334 58.100 0.052 0.000 1.270 60 Y CB 0.219 38.710 38.460 0.052 0.000 1.063 60 Y HN -0.029 nan 8.280 nan 0.000 0.548 61 L N -0.791 120.569 121.223 0.229 0.000 2.034 61 L HA -0.168 4.172 4.340 -0.001 0.000 0.203 61 L C 2.058 178.987 176.870 0.099 0.000 1.074 61 L CA 1.149 56.147 54.840 0.263 0.000 0.748 61 L CB -0.692 41.535 42.059 0.279 0.000 0.905 61 L HN 0.158 nan 8.230 nan 0.000 0.439 62 L N -0.386 120.837 121.223 -0.000 0.000 2.187 62 L HA -0.138 4.201 4.340 -0.001 0.000 0.213 62 L C 2.578 179.341 176.870 -0.178 0.000 1.100 62 L CA 1.211 55.969 54.840 -0.137 0.000 0.765 62 L CB -1.264 40.738 42.059 -0.095 0.000 0.904 62 L HN 0.378 nan 8.230 nan 0.000 0.437 63 G N -0.863 107.867 108.800 -0.116 0.000 2.408 63 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 63 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 63 G C 1.318 176.154 174.900 -0.107 0.000 1.150 63 G CA 0.589 45.618 45.100 -0.119 0.000 0.776 63 G HN 0.344 nan 8.290 nan 0.000 0.542 64 D N 0.279 120.642 120.400 -0.061 0.000 2.355 64 D HA 0.191 4.830 4.640 -0.001 0.000 0.218 64 D C 2.399 178.526 176.300 -0.288 0.000 1.004 64 D CA 0.641 54.639 54.000 -0.004 0.000 0.880 64 D CB 0.298 41.235 40.800 0.229 0.000 0.911 64 D HN 0.288 nan 8.370 nan 0.000 0.528 65 A N 0.246 122.598 122.820 -0.780 0.000 1.901 65 A HA 0.083 4.402 4.320 -0.001 0.000 0.210 65 A C 2.282 179.544 177.584 -0.538 0.000 1.208 65 A CA 0.113 51.279 52.037 -1.451 0.000 0.644 65 A CB -0.425 17.671 19.000 -1.506 0.000 0.863 65 A HN 0.163 nan 8.150 nan 0.000 0.454 66 L N 0.671 121.686 121.223 -0.346 0.000 1.961 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 66 L C 2.903 179.689 176.870 -0.140 0.000 1.072 66 L CA 1.781 56.506 54.840 -0.193 0.000 0.749 66 L CB -0.767 41.202 42.059 -0.149 0.000 0.889 66 L HN 0.570 nan 8.230 nan 0.000 0.432 67 S N -0.341 115.286 115.700 -0.123 0.000 2.497 67 S HA -0.249 4.221 4.470 -0.001 0.000 0.260 67 S C 1.408 175.974 174.600 -0.056 0.000 0.988 67 S CA 1.514 59.667 58.200 -0.078 0.000 0.967 67 S CB -0.491 62.671 63.200 -0.064 0.000 0.741 67 S HN 0.486 nan 8.310 nan 0.000 0.521 68 K N 0.216 120.576 120.400 -0.067 0.000 2.447 68 K HA 0.345 4.665 4.320 -0.001 0.000 0.205 68 K C 0.727 177.315 176.600 -0.020 0.000 1.059 68 K CA 0.186 56.461 56.287 -0.019 0.000 1.065 68 K CB 0.619 33.142 32.500 0.039 0.000 0.885 68 K HN 0.389 nan 8.250 nan 0.000 0.545 69 G N 2.190 110.961 108.800 -0.049 0.000 2.351 69 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.297 69 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.297 69 G C 0.214 175.100 174.900 -0.023 0.000 1.054 69 G CA 0.278 45.356 45.100 -0.036 0.000 1.123 69 G HN 0.431 nan 8.290 nan 0.000 0.512 70 A N -0.081 122.706 122.820 -0.054 0.000 2.275 70 A HA 0.807 5.127 4.320 -0.001 0.000 0.282 70 A C 1.188 178.764 177.584 -0.014 0.000 1.275 70 A CA 0.812 52.842 52.037 -0.012 0.000 0.842 70 A CB 0.531 19.488 19.000 -0.071 0.000 1.280 70 A HN 1.476 nan 8.150 nan 0.000 0.508 71 D N -3.992 116.415 120.400 0.011 0.000 2.649 71 D HA 0.004 4.643 4.640 -0.001 0.000 0.507 71 D C -0.530 175.778 176.300 0.015 0.000 1.091 71 D CA 0.591 54.592 54.000 0.001 0.000 1.076 71 D CB -0.497 40.305 40.800 0.003 0.000 1.647 71 D HN 1.051 nan 8.370 nan 0.000 0.356 72 V N 1.573 121.512 119.914 0.041 0.000 3.557 72 V HA 0.288 4.407 4.120 -0.001 0.000 0.335 72 V C -0.667 175.476 176.094 0.083 0.000 1.061 72 V CA -0.555 61.773 62.300 0.046 0.000 1.507 72 V CB 0.795 32.642 31.823 0.040 0.000 0.821 72 V HN 0.074 nan 8.190 nan 0.000 0.496 73 V N 5.584 125.556 119.914 0.098 0.000 2.694 73 V HA 0.210 4.329 4.120 -0.001 0.000 0.306 73 V C 0.540 176.701 176.094 0.113 0.000 1.054 73 V CA 1.142 63.538 62.300 0.161 0.000 1.161 73 V CB 1.075 32.992 31.823 0.157 0.000 0.916 73 V HN 0.648 nan 8.190 nan 0.000 0.490 74 I N 3.370 124.009 120.570 0.116 0.000 3.067 74 I HA 0.720 4.889 4.170 -0.001 0.000 0.312 74 I C -0.137 176.041 176.117 0.100 0.000 1.073 74 I CA -0.496 60.857 61.300 0.089 0.000 1.016 74 I CB 2.433 40.476 38.000 0.072 0.000 1.227 74 I HN 0.614 nan 8.210 nan 0.000 0.456 75 T N 1.711 116.336 114.554 0.118 0.000 3.714 75 T HA 0.199 4.549 4.350 -0.001 0.000 0.443 75 T C -0.953 173.857 174.700 0.182 0.000 1.427 75 T CA -0.647 61.552 62.100 0.164 0.000 1.098 75 T CB 0.599 69.634 68.868 0.280 0.000 1.430 75 T HN 0.552 nan 8.240 nan 0.000 0.447 76 V N 2.379 122.389 119.914 0.161 0.000 3.264 76 V HA 1.056 5.175 4.120 -0.001 0.000 0.304 76 V C 0.763 176.976 176.094 0.199 0.000 1.086 76 V CA 0.702 63.109 62.300 0.177 0.000 1.090 76 V CB 1.005 32.933 31.823 0.176 0.000 1.112 76 V HN 1.528 nan 8.190 nan 0.000 0.472 77 G N -0.148 108.780 108.800 0.213 0.000 2.328 77 G HA2 0.705 4.665 3.960 -0.001 0.000 0.295 77 G HA3 0.705 4.665 3.960 -0.001 0.000 0.295 77 G C -0.809 174.243 174.900 0.253 0.000 1.413 77 G CA -0.438 44.806 45.100 0.240 0.000 0.817 77 G HN 1.523 nan 8.290 nan 0.000 0.546 78 A N -0.638 122.378 122.820 0.325 0.000 2.287 78 A HA 0.620 4.939 4.320 -0.001 0.000 0.273 78 A C 1.429 179.204 177.584 0.318 0.000 1.091 78 A CA 0.086 52.314 52.037 0.319 0.000 0.817 78 A CB 0.927 20.203 19.000 0.461 0.000 1.069 78 A HN 1.423 nan 8.150 nan 0.000 0.492 79 V N 1.269 121.281 119.914 0.163 0.000 3.330 79 V HA -0.152 3.967 4.120 -0.001 0.000 0.273 79 V C 1.395 177.683 176.094 0.323 0.000 1.179 79 V CA 2.327 64.701 62.300 0.125 0.000 1.174 79 V CB -2.363 29.388 31.823 -0.119 0.000 0.794 79 V HN 1.086 nan 8.190 nan 0.000 0.527 80 H N -3.692 115.558 119.070 0.300 0.000 3.440 80 H HA 0.305 4.861 4.556 -0.001 0.000 0.259 80 H C 1.305 176.828 175.328 0.324 0.000 1.120 80 H CA 0.295 56.552 56.048 0.349 0.000 1.191 80 H CB 0.174 30.251 29.762 0.526 0.000 1.537 80 H HN 0.261 nan 8.280 nan 0.000 0.547 81 S N 1.423 117.440 115.700 0.528 0.000 2.931 81 S HA -0.124 4.345 4.470 -0.001 0.000 0.342 81 S C 0.631 175.352 174.600 0.203 0.000 1.220 81 S CA 0.240 58.617 58.200 0.295 0.000 1.045 81 S CB -0.106 63.307 63.200 0.355 0.000 0.758 81 S HN 0.630 nan 8.310 nan 0.000 0.508 82 N N 2.986 121.739 118.700 0.087 0.000 2.331 82 N HA -0.099 4.641 4.740 -0.001 0.000 0.180 82 N C 1.566 177.153 175.510 0.128 0.000 1.019 82 N CA 1.052 54.151 53.050 0.082 0.000 0.881 82 N CB -0.220 38.256 38.487 -0.019 0.000 0.972 82 N HN 0.873 nan 8.380 nan 0.000 0.435 83 H N 0.584 119.687 119.070 0.055 0.000 2.489 83 H HA 0.066 4.622 4.556 -0.001 0.000 0.293 83 H C 1.687 177.078 175.328 0.105 0.000 1.066 83 H CA 1.159 57.247 56.048 0.067 0.000 1.305 83 H CB 0.034 29.830 29.762 0.057 0.000 1.386 83 H HN 0.264 nan 8.280 nan 0.000 0.551 84 A N 0.689 123.620 122.820 0.184 0.000 1.889 84 A HA -0.074 4.245 4.320 -0.001 0.000 0.209 84 A C 2.028 179.675 177.584 0.106 0.000 1.315 84 A CA 0.904 53.041 52.037 0.168 0.000 0.611 84 A CB -1.553 17.596 19.000 0.250 0.000 0.950 84 A HN 0.505 nan 8.150 nan 0.000 0.477 85 F N 0.718 120.682 119.950 0.023 0.000 2.133 85 F HA -0.369 4.157 4.527 -0.001 0.000 0.285 85 F C 2.225 178.000 175.800 -0.042 0.000 1.111 85 F CA 3.018 61.013 58.000 -0.008 0.000 1.310 85 F CB -0.990 38.006 39.000 -0.007 0.000 0.921 85 F HN 0.050 nan 8.300 nan 0.000 0.517 86 V N -0.439 119.479 119.914 0.007 0.000 2.324 86 V HA -0.399 3.720 4.120 -0.001 0.000 0.250 86 V C 2.263 178.232 176.094 -0.209 0.000 1.060 86 V CA 2.560 64.778 62.300 -0.137 0.000 1.042 86 V CB -1.542 30.284 31.823 0.005 0.000 0.650 86 V HN 0.585 nan 8.190 nan 0.000 0.450 87 T N 0.201 114.629 114.554 -0.210 0.000 2.788 87 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 87 T C 1.802 176.416 174.700 -0.144 0.000 1.044 87 T CA 1.562 63.543 62.100 -0.198 0.000 1.139 87 T CB -0.563 68.134 68.868 -0.284 0.000 0.867 87 T HN 0.671 nan 8.240 nan 0.000 0.454 88 G N 1.365 110.067 108.800 -0.164 0.000 2.547 88 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.214 88 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.214 88 G C 1.435 176.214 174.900 -0.201 0.000 1.254 88 G CA 0.600 45.612 45.100 -0.147 0.000 0.817 88 G HN 0.383 nan 8.290 nan 0.000 0.551 89 L N 1.531 122.549 121.223 -0.342 0.000 2.058 89 L HA -0.251 4.089 4.340 -0.001 0.000 0.226 89 L C 3.115 179.852 176.870 -0.221 0.000 1.089 89 L CA 2.882 57.509 54.840 -0.355 0.000 0.799 89 L CB -0.693 40.979 42.059 -0.644 0.000 0.900 89 L HN 0.295 nan 8.230 nan 0.000 0.442 90 A N -1.169 121.530 122.820 -0.202 0.000 1.940 90 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 90 A C 2.410 179.932 177.584 -0.104 0.000 1.176 90 A CA 2.113 54.071 52.037 -0.132 0.000 0.631 90 A CB -1.156 17.775 19.000 -0.115 0.000 0.814 90 A HN 0.655 nan 8.150 nan 0.000 0.446 91 A N -0.146 122.614 122.820 -0.100 0.000 1.873 91 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 91 A C 2.076 179.615 177.584 -0.075 0.000 1.186 91 A CA 1.685 53.677 52.037 -0.075 0.000 0.616 91 A CB -0.424 18.544 19.000 -0.054 0.000 0.823 91 A HN 0.530 nan 8.150 nan 0.000 0.442 92 K N -0.272 120.076 120.400 -0.086 0.000 2.209 92 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 92 K C 2.001 178.559 176.600 -0.071 0.000 1.048 92 K CA 1.268 57.510 56.287 -0.076 0.000 0.940 92 K CB -0.082 32.366 32.500 -0.087 0.000 0.729 92 K HN 0.454 nan 8.250 nan 0.000 0.451 93 K N 1.200 121.552 120.400 -0.079 0.000 2.365 93 K HA -0.056 4.263 4.320 -0.001 0.000 0.199 93 K C 0.891 177.456 176.600 -0.058 0.000 1.045 93 K CA 0.711 56.958 56.287 -0.066 0.000 0.962 93 K CB 0.232 32.691 32.500 -0.069 0.000 0.759 93 K HN 0.143 nan 8.250 nan 0.000 0.469 94 L N 0.101 121.286 121.223 -0.063 0.000 2.928 94 L HA 0.223 4.562 4.340 -0.001 0.000 0.246 94 L C 1.063 177.900 176.870 -0.054 0.000 1.239 94 L CA 0.144 54.947 54.840 -0.060 0.000 1.035 94 L CB 0.471 42.488 42.059 -0.071 0.000 1.360 94 L HN 0.389 nan 8.230 nan 0.000 0.529 95 G N 0.621 109.392 108.800 -0.048 0.000 2.530 95 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.247 95 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.247 95 G C 0.567 175.443 174.900 -0.040 0.000 1.067 95 G CA 0.154 45.230 45.100 -0.041 0.000 0.650 95 G HN 0.286 nan 8.290 nan 0.000 0.531 96 L N 1.740 122.936 121.223 -0.045 0.000 2.584 96 L HA 0.201 4.540 4.340 -0.001 0.000 0.272 96 L C 1.023 177.875 176.870 -0.031 0.000 1.195 96 L CA -0.164 54.653 54.840 -0.039 0.000 0.920 96 L CB 0.307 42.336 42.059 -0.050 0.000 1.173 96 L HN 0.338 nan 8.230 nan 0.000 0.489 97 D N 2.496 122.885 120.400 -0.019 0.000 2.372 97 D HA 0.627 5.267 4.640 -0.001 0.000 0.243 97 D C -0.336 175.962 176.300 -0.003 0.000 1.297 97 D CA 0.241 54.232 54.000 -0.014 0.000 0.958 97 D CB 1.140 41.937 40.800 -0.006 0.000 1.114 97 D HN 0.671 nan 8.370 nan 0.000 0.496 98 A N -0.175 122.645 122.820 -0.000 0.000 2.569 98 A HA 0.553 4.873 4.320 -0.001 0.000 0.292 98 A C -1.497 176.095 177.584 0.014 0.000 1.032 98 A CA -0.672 51.374 52.037 0.015 0.000 0.669 98 A CB 0.513 19.517 19.000 0.007 0.000 1.290 98 A HN 0.410 nan 8.150 nan 0.000 0.422 99 I N 1.014 121.603 120.570 0.031 0.000 2.722 99 I HA 0.474 4.643 4.170 -0.001 0.000 0.295 99 I C -1.326 174.821 176.117 0.051 0.000 1.161 99 I CA -0.915 60.404 61.300 0.031 0.000 1.032 99 I CB 1.920 39.936 38.000 0.027 0.000 1.244 99 I HN 0.380 nan 8.210 nan 0.000 0.421 100 L N 5.529 126.784 121.223 0.053 0.000 2.307 100 L HA 0.474 4.814 4.340 -0.001 0.000 0.284 100 L C -0.095 176.816 176.870 0.068 0.000 1.023 100 L CA -0.822 54.069 54.840 0.085 0.000 0.810 100 L CB 1.666 43.791 42.059 0.110 0.000 1.231 100 L HN 0.271 nan 8.230 nan 0.000 0.423 101 V N 5.521 125.497 119.914 0.103 0.000 2.288 101 V HA 0.370 4.490 4.120 -0.001 0.000 0.266 101 V C 0.536 176.716 176.094 0.143 0.000 1.048 101 V CA -0.273 62.090 62.300 0.105 0.000 0.842 101 V CB 0.847 32.787 31.823 0.194 0.000 1.064 101 V HN 0.529 nan 8.190 nan 0.000 0.472 102 L N 5.182 126.457 121.223 0.086 0.000 2.397 102 L HA 0.802 5.141 4.340 -0.001 0.000 0.266 102 L C 0.291 177.227 176.870 0.110 0.000 1.040 102 L CA -1.010 53.897 54.840 0.111 0.000 0.800 102 L CB 1.366 43.474 42.059 0.081 0.000 1.324 102 L HN 0.648 nan 8.230 nan 0.000 0.469 103 R N 0.028 120.587 120.500 0.098 0.000 2.659 103 R HA 0.710 5.049 4.340 -0.001 0.000 0.290 103 R C -0.856 175.462 176.300 0.030 0.000 1.253 103 R CA -0.496 55.659 56.100 0.091 0.000 1.010 103 R CB 1.196 31.583 30.300 0.146 0.000 1.236 103 R HN 0.806 nan 8.270 nan 0.000 0.413 104 G N 1.913 110.698 108.800 -0.025 0.000 2.345 104 G HA2 0.058 4.018 3.960 -0.001 0.000 0.285 104 G HA3 0.058 4.018 3.960 -0.001 0.000 0.285 104 G C -1.520 173.312 174.900 -0.113 0.000 1.297 104 G CA -1.310 43.755 45.100 -0.060 0.000 0.875 104 G HN 0.357 nan 8.290 nan 0.000 0.506 105 K N 1.079 121.419 120.400 -0.100 0.000 2.430 105 K HA 0.072 4.391 4.320 -0.001 0.000 0.280 105 K C 0.672 177.170 176.600 -0.170 0.000 1.063 105 K CA 0.228 56.459 56.287 -0.092 0.000 1.071 105 K CB 0.574 33.042 32.500 -0.055 0.000 0.899 105 K HN 0.490 nan 8.250 nan 0.000 0.473 106 E N 2.727 122.841 120.200 -0.144 0.000 2.482 106 E HA -0.095 4.254 4.350 -0.001 0.000 0.200 106 E C -0.379 176.302 176.600 0.134 0.000 1.147 106 E CA 0.370 56.682 56.400 -0.148 0.000 0.912 106 E CB 0.020 29.726 29.700 0.010 0.000 0.938 106 E HN 0.545 nan 8.360 nan 0.000 0.519 107 E N 0.522 120.781 120.200 0.098 0.000 2.467 107 E HA -0.081 4.268 4.350 -0.001 0.000 0.264 107 E C -0.253 176.535 176.600 0.312 0.000 1.020 107 E CA 0.080 56.584 56.400 0.172 0.000 0.945 107 E CB 0.523 30.323 29.700 0.168 0.000 0.942 107 E HN -0.037 nan 8.360 nan 0.000 0.449 108 L N 4.014 125.357 121.223 0.200 0.000 2.783 108 L HA 0.189 4.528 4.340 -0.001 0.000 0.235 108 L C -0.435 176.446 176.870 0.019 0.000 1.260 108 L CA 0.491 55.402 54.840 0.119 0.000 1.184 108 L CB -0.813 41.263 42.059 0.029 0.000 1.472 108 L HN 0.406 nan 8.230 nan 0.000 0.426 109 K N -1.450 118.936 120.400 -0.025 0.000 2.499 109 K HA 0.918 5.237 4.320 -0.001 0.000 0.277 109 K C 0.282 176.563 176.600 -0.531 0.000 1.025 109 K CA -0.725 55.452 56.287 -0.184 0.000 0.900 109 K CB 0.817 33.290 32.500 -0.044 0.000 1.494 109 K HN 0.117 nan 8.250 nan 0.000 0.442 110 G N 1.022 109.531 108.800 -0.485 0.000 2.601 110 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.261 110 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.261 110 G C -0.021 174.730 174.900 -0.249 0.000 1.289 110 G CA 0.307 45.142 45.100 -0.442 0.000 0.920 110 G HN 0.690 nan 8.290 nan 0.000 0.571 111 N N -0.625 118.021 118.700 -0.089 0.000 2.585 111 N HA -0.054 4.685 4.740 -0.001 0.000 0.188 111 N C 1.553 177.126 175.510 0.104 0.000 1.102 111 N CA 1.599 54.633 53.050 -0.027 0.000 0.920 111 N CB -0.249 38.304 38.487 0.110 0.000 0.963 111 N HN 0.546 nan 8.380 nan 0.000 0.447 112 Y N 1.316 121.588 120.300 -0.047 0.000 2.177 112 Y HA 0.061 4.610 4.550 -0.001 0.000 0.291 112 Y C 2.223 178.107 175.900 -0.027 0.000 1.117 112 Y CA 0.779 58.881 58.100 0.004 0.000 1.114 112 Y CB -0.771 37.694 38.460 0.009 0.000 1.017 112 Y HN -0.034 nan 8.280 nan 0.000 0.505 113 L N -0.192 120.930 121.223 -0.168 0.000 2.081 113 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 113 L C 2.116 178.868 176.870 -0.196 0.000 1.080 113 L CA 1.542 56.238 54.840 -0.239 0.000 0.754 113 L CB -0.486 41.471 42.059 -0.170 0.000 0.893 113 L HN 0.371 nan 8.230 nan 0.000 0.433 114 L N -0.447 120.665 121.223 -0.184 0.000 2.093 114 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 114 L C 2.278 179.241 176.870 0.157 0.000 1.085 114 L CA 1.328 56.073 54.840 -0.158 0.000 0.755 114 L CB -0.803 40.849 42.059 -0.679 0.000 0.904 114 L HN 0.381 nan 8.230 nan 0.000 0.435 115 D N 0.141 120.638 120.400 0.161 0.000 2.084 115 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 115 D C 2.040 178.335 176.300 -0.009 0.000 0.985 115 D CA 0.977 55.064 54.000 0.144 0.000 0.826 115 D CB -0.098 40.763 40.800 0.101 0.000 0.978 115 D HN 0.085 nan 8.370 nan 0.000 0.456 116 K N 0.704 121.019 120.400 -0.142 0.000 2.360 116 K HA -0.059 4.261 4.320 -0.001 0.000 0.201 116 K C 2.147 178.695 176.600 -0.086 0.000 1.046 116 K CA 0.251 56.442 56.287 -0.160 0.000 0.940 116 K CB -0.220 32.112 32.500 -0.280 0.000 0.748 116 K HN 0.355 nan 8.250 nan 0.000 0.465 117 I N 0.043 120.584 120.570 -0.048 0.000 2.296 117 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 117 I C 1.725 177.847 176.117 0.008 0.000 1.087 117 I CA 0.605 61.893 61.300 -0.021 0.000 1.393 117 I CB -0.113 37.879 38.000 -0.015 0.000 1.093 117 I HN 0.037 nan 8.210 nan 0.000 0.421 118 M N 0.486 120.118 119.600 0.054 0.000 2.630 118 M HA 0.130 4.609 4.480 -0.001 0.000 0.254 118 M C 1.086 177.375 176.300 -0.020 0.000 1.092 118 M CA 0.547 55.859 55.300 0.021 0.000 1.087 118 M CB -1.460 31.143 32.600 0.005 0.000 1.453 118 M HN 0.384 nan 8.290 nan 0.000 0.509 119 G N 2.351 111.138 108.800 -0.021 0.000 2.417 119 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.291 119 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.291 119 G C -0.261 174.617 174.900 -0.037 0.000 1.094 119 G CA -0.212 44.868 45.100 -0.033 0.000 1.146 119 G HN 0.458 nan 8.290 nan 0.000 0.519 120 I N -0.479 120.071 120.570 -0.034 0.000 2.607 120 I HA 0.406 4.576 4.170 -0.001 0.000 0.305 120 I C 0.615 176.723 176.117 -0.015 0.000 0.995 120 I CA -0.940 60.341 61.300 -0.032 0.000 1.148 120 I CB 1.983 39.963 38.000 -0.035 0.000 1.323 120 I HN 0.299 nan 8.210 nan 0.000 0.461 121 E N 2.815 123.009 120.200 -0.010 0.000 2.152 121 E HA 0.205 4.554 4.350 -0.001 0.000 0.285 121 E C -0.820 175.787 176.600 0.012 0.000 1.043 121 E CA -0.064 56.334 56.400 -0.003 0.000 0.839 121 E CB 1.049 30.745 29.700 -0.007 0.000 1.069 121 E HN 0.526 nan 8.360 nan 0.000 0.399 122 T N 3.355 117.920 114.554 0.018 0.000 2.932 122 T HA 0.509 4.858 4.350 -0.001 0.000 0.289 122 T C -0.248 174.423 174.700 -0.047 0.000 1.039 122 T CA -0.667 61.454 62.100 0.036 0.000 1.024 122 T CB 0.810 69.766 68.868 0.146 0.000 1.090 122 T HN 0.516 nan 8.240 nan 0.000 0.496 123 R N 2.461 122.884 120.500 -0.129 0.000 2.718 123 R HA 0.292 4.631 4.340 -0.001 0.000 0.307 123 R C -0.592 175.402 176.300 -0.509 0.000 1.244 123 R CA -0.359 55.518 56.100 -0.371 0.000 1.348 123 R CB 0.732 30.725 30.300 -0.511 0.000 1.304 123 R HN 0.468 nan 8.270 nan 0.000 0.663 124 V N 2.530 122.302 119.914 -0.236 0.000 2.864 124 V HA -0.238 3.881 4.120 -0.001 0.000 0.275 124 V C 0.070 176.065 176.094 -0.164 0.000 0.972 124 V CA 1.329 63.529 62.300 -0.167 0.000 1.176 124 V CB -1.066 30.689 31.823 -0.112 0.000 0.838 124 V HN 0.385 nan 8.190 nan 0.000 0.454 125 Y N 2.529 122.771 120.300 -0.096 0.000 2.320 125 Y HA 0.169 4.718 4.550 -0.001 0.000 0.334 125 Y C 1.259 177.154 175.900 -0.008 0.000 1.055 125 Y CA -0.797 57.234 58.100 -0.114 0.000 1.143 125 Y CB 1.476 39.773 38.460 -0.271 0.000 1.193 125 Y HN 0.537 nan 8.280 nan 0.000 0.477 126 D N 2.950 123.488 120.400 0.230 0.000 2.348 126 D HA -0.070 4.569 4.640 -0.001 0.000 0.216 126 D C 0.874 177.250 176.300 0.127 0.000 0.970 126 D CA 0.352 54.433 54.000 0.135 0.000 0.889 126 D CB 0.129 40.993 40.800 0.107 0.000 0.912 126 D HN 0.541 nan 8.370 nan 0.000 0.524 127 A N 1.223 124.150 122.820 0.177 0.000 3.017 127 A HA 0.012 4.332 4.320 -0.001 0.000 0.283 127 A C 0.554 178.210 177.584 0.120 0.000 1.892 127 A CA 0.006 52.126 52.037 0.139 0.000 1.469 127 A CB -0.468 18.655 19.000 0.205 0.000 0.999 127 A HN -0.058 nan 8.150 nan 0.000 0.605 128 K N 2.076 122.523 120.400 0.077 0.000 2.267 128 K HA 0.235 4.554 4.320 -0.001 0.000 0.282 128 K C -0.459 176.160 176.600 0.032 0.000 1.078 128 K CA 0.481 56.805 56.287 0.060 0.000 0.903 128 K CB 0.667 33.194 32.500 0.045 0.000 1.111 128 K HN 0.785 nan 8.250 nan 0.000 0.475 129 D N 0.552 120.967 120.400 0.025 0.000 1.367 129 D HA -0.084 4.556 4.640 -0.001 0.000 0.758 129 D C -0.170 176.098 176.300 -0.054 0.000 0.713 129 D CA 0.297 54.287 54.000 -0.015 0.000 1.249 129 D CB -0.139 40.639 40.800 -0.037 0.000 1.531 129 D HN 0.424 nan 8.370 nan 0.000 0.449 130 S N -0.745 114.917 115.700 -0.063 0.000 2.761 130 S HA 0.406 4.875 4.470 -0.001 0.000 0.290 130 S C -0.430 174.141 174.600 -0.047 0.000 1.222 130 S CA -0.386 57.716 58.200 -0.164 0.000 0.954 130 S CB -0.254 62.681 63.200 -0.440 0.000 1.281 130 S HN 0.298 nan 8.310 nan 0.000 0.527 131 F N 0.359 120.329 119.950 0.034 0.000 2.769 131 F HA 0.521 5.047 4.527 -0.001 0.000 0.304 131 F C 0.921 176.743 175.800 0.036 0.000 1.158 131 F CA -0.466 57.557 58.000 0.038 0.000 1.398 131 F CB -1.153 37.851 39.000 0.007 0.000 1.094 131 F HN 0.573 nan 8.300 nan 0.000 0.553 132 E N 0.254 120.560 120.200 0.178 0.000 2.416 132 E HA 0.033 4.382 4.350 -0.001 0.000 0.189 132 E C 1.542 178.195 176.600 0.089 0.000 1.091 132 E CA -0.100 56.388 56.400 0.147 0.000 0.889 132 E CB -0.096 29.600 29.700 -0.007 0.000 1.015 132 E HN 0.391 nan 8.360 nan 0.000 0.479 133 L N 0.244 121.585 121.223 0.197 0.000 2.270 133 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 133 L C 2.073 179.123 176.870 0.301 0.000 1.104 133 L CA 0.948 55.991 54.840 0.338 0.000 0.804 133 L CB -0.085 42.210 42.059 0.394 0.000 0.937 133 L HN 0.238 nan 8.230 nan 0.000 0.450 134 M N 0.174 119.910 119.600 0.227 0.000 2.192 134 M HA -0.307 4.172 4.480 -0.001 0.000 0.256 134 M C 2.143 178.518 176.300 0.125 0.000 1.076 134 M CA 2.236 57.633 55.300 0.162 0.000 1.075 134 M CB -0.373 32.300 32.600 0.121 0.000 1.368 134 M HN 0.334 nan 8.290 nan 0.000 0.406 135 K N -1.381 119.067 120.400 0.079 0.000 2.026 135 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 135 K C 1.744 178.380 176.600 0.060 0.000 1.048 135 K CA 1.906 58.197 56.287 0.008 0.000 0.929 135 K CB -1.161 31.277 32.500 -0.102 0.000 0.713 135 K HN 0.351 nan 8.250 nan 0.000 0.439 136 Y N 1.758 122.077 120.300 0.032 0.000 2.081 136 Y HA -0.258 4.291 4.550 -0.001 0.000 0.280 136 Y C 2.949 178.913 175.900 0.108 0.000 1.163 136 Y CA 1.637 59.774 58.100 0.061 0.000 1.135 136 Y CB -0.980 37.551 38.460 0.118 0.000 0.970 136 Y HN 0.291 nan 8.280 nan 0.000 0.498 137 A N 0.137 123.137 122.820 0.299 0.000 1.917 137 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 137 A C 2.143 179.801 177.584 0.123 0.000 1.182 137 A CA 2.070 54.219 52.037 0.187 0.000 0.633 137 A CB -0.524 18.567 19.000 0.151 0.000 0.819 137 A HN 0.433 nan 8.150 nan 0.000 0.448 138 E N 0.227 120.486 120.200 0.099 0.000 2.072 138 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 138 E C 1.787 178.427 176.600 0.067 0.000 0.985 138 E CA 1.621 58.057 56.400 0.060 0.000 0.801 138 E CB -0.580 29.142 29.700 0.037 0.000 0.750 138 E HN 1.002 nan 8.360 nan 0.000 0.452 139 E N 0.129 120.382 120.200 0.088 0.000 2.502 139 E HA 0.062 4.411 4.350 -0.001 0.000 0.194 139 E C 1.770 178.441 176.600 0.117 0.000 1.062 139 E CA 0.270 56.723 56.400 0.089 0.000 0.867 139 E CB -0.119 29.629 29.700 0.081 0.000 0.888 139 E HN 0.203 nan 8.360 nan 0.000 0.510 140 I N 0.563 121.215 120.570 0.137 0.000 2.867 140 I HA 0.058 4.227 4.170 -0.001 0.000 0.265 140 I C 2.298 178.470 176.117 0.090 0.000 1.162 140 I CA 0.606 61.986 61.300 0.133 0.000 1.471 140 I CB 0.105 38.200 38.000 0.159 0.000 1.123 140 I HN 0.280 nan 8.210 nan 0.000 0.440 141 A N 0.453 123.320 122.820 0.080 0.000 1.897 141 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 141 A C 2.082 179.698 177.584 0.053 0.000 1.181 141 A CA 1.057 53.131 52.037 0.062 0.000 0.620 141 A CB -0.320 18.712 19.000 0.053 0.000 0.821 141 A HN 0.239 nan 8.150 nan 0.000 0.443 142 E N 0.892 121.123 120.200 0.053 0.000 2.132 142 E HA -0.298 4.051 4.350 -0.001 0.000 0.218 142 E C 1.833 178.457 176.600 0.041 0.000 1.058 142 E CA 2.069 58.495 56.400 0.044 0.000 0.882 142 E CB -0.771 28.956 29.700 0.045 0.000 0.774 142 E HN 0.910 nan 8.360 nan 0.000 0.467 143 E N 0.485 120.713 120.200 0.047 0.000 2.058 143 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 143 E C 2.214 178.836 176.600 0.037 0.000 0.997 143 E CA 1.087 57.512 56.400 0.041 0.000 0.801 143 E CB -0.420 29.309 29.700 0.047 0.000 0.746 143 E HN 0.056 nan 8.360 nan 0.000 0.450 144 L N 2.444 123.691 121.223 0.040 0.000 1.933 144 L HA -0.271 4.068 4.340 -0.001 0.000 0.220 144 L C 2.636 179.525 176.870 0.032 0.000 1.078 144 L CA 2.499 57.360 54.840 0.036 0.000 0.773 144 L CB -1.288 40.795 42.059 0.040 0.000 0.890 144 L HN 0.244 nan 8.230 nan 0.000 0.434 145 K N 0.971 121.392 120.400 0.035 0.000 2.107 145 K HA -0.260 4.059 4.320 -0.001 0.000 0.211 145 K C 1.475 178.091 176.600 0.027 0.000 1.049 145 K CA 1.994 58.301 56.287 0.032 0.000 0.927 145 K CB -0.772 31.748 32.500 0.034 0.000 0.714 145 K HN 0.488 nan 8.250 nan 0.000 0.452 146 R N 1.436 121.952 120.500 0.027 0.000 3.907 146 R HA 0.102 4.442 4.340 -0.001 0.000 0.241 146 R C -0.757 175.556 176.300 0.021 0.000 1.784 146 R CA 0.192 56.306 56.100 0.023 0.000 1.509 146 R CB -0.153 30.161 30.300 0.024 0.000 1.275 146 R HN 0.332 nan 8.270 nan 0.000 0.642 147 E N -0.338 119.875 120.200 0.021 0.000 3.164 147 E HA 0.102 4.451 4.350 -0.001 0.000 0.269 147 E C 0.132 176.743 176.600 0.017 0.000 1.067 147 E CA -0.018 56.393 56.400 0.018 0.000 1.212 147 E CB 0.699 30.410 29.700 0.020 0.000 1.202 147 E HN 0.509 nan 8.360 nan 0.000 0.394 148 G N 2.175 110.985 108.800 0.016 0.000 4.610 148 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.323 148 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.323 148 G C 0.270 175.181 174.900 0.019 0.000 1.377 148 G CA 0.248 45.357 45.100 0.015 0.000 1.023 148 G HN 0.365 nan 8.290 nan 0.000 0.755 149 R N 1.572 122.083 120.500 0.019 0.000 2.870 149 R HA 0.109 4.448 4.340 -0.001 0.000 0.283 149 R C -0.091 176.229 176.300 0.032 0.000 0.805 149 R CA 0.950 57.065 56.100 0.024 0.000 1.110 149 R CB -0.079 30.236 30.300 0.024 0.000 0.900 149 R HN 0.461 nan 8.270 nan 0.000 0.406 150 K N 5.513 125.935 120.400 0.036 0.000 2.206 150 K HA 0.176 4.495 4.320 -0.001 0.000 0.268 150 K C -2.037 174.608 176.600 0.075 0.000 1.111 150 K CA -1.580 54.737 56.287 0.051 0.000 0.955 150 K CB 0.848 33.377 32.500 0.049 0.000 1.406 150 K HN 0.370 nan 8.250 nan 0.000 0.427 151 P HA -0.076 nan 4.420 nan 0.000 0.275 151 P C -1.125 176.271 177.300 0.160 0.000 1.228 151 P CA -0.213 62.949 63.100 0.104 0.000 0.786 151 P CB 0.529 32.273 31.700 0.075 0.000 0.927 152 Y N 3.142 123.456 120.300 0.024 0.000 2.595 152 Y HA 0.230 4.779 4.550 -0.001 0.000 0.336 152 Y C -0.271 175.653 175.900 0.039 0.000 0.996 152 Y CA -0.687 57.429 58.100 0.028 0.000 1.260 152 Y CB 0.167 38.640 38.460 0.022 0.000 1.108 152 Y HN 0.037 nan 8.280 nan 0.000 0.509 153 V N 7.566 127.336 119.914 -0.240 0.000 2.572 153 V HA 0.166 4.285 4.120 -0.001 0.000 0.291 153 V C 0.198 176.110 176.094 -0.303 0.000 1.039 153 V CA -0.098 62.092 62.300 -0.183 0.000 1.055 153 V CB 0.368 32.122 31.823 -0.115 0.000 0.969 153 V HN 0.536 nan 8.190 nan 0.000 0.482 154 I N 6.498 126.999 120.570 -0.115 0.000 2.465 154 I HA 0.431 4.600 4.170 -0.001 0.000 0.291 154 I C -2.317 173.791 176.117 -0.014 0.000 1.014 154 I CA -2.066 59.202 61.300 -0.053 0.000 1.093 154 I CB 2.174 40.240 38.000 0.110 0.000 1.267 154 I HN 0.429 nan 8.210 nan 0.000 0.431 155 P HA 0.173 nan 4.420 nan 0.000 0.300 155 P C -2.604 174.592 177.300 -0.174 0.000 1.294 155 P CA -0.793 62.237 63.100 -0.117 0.000 0.757 155 P CB -0.343 31.268 31.700 -0.147 0.000 1.377 156 P HA 0.169 nan 4.420 nan 0.000 0.284 156 P C 0.299 177.335 177.300 -0.440 0.000 1.253 156 P CA 0.518 63.416 63.100 -0.336 0.000 0.800 156 P CB 0.153 31.733 31.700 -0.199 0.000 0.961 157 G N 2.744 111.034 108.800 -0.849 0.000 2.296 157 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.282 157 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.282 157 G C 0.849 175.695 174.900 -0.091 0.000 1.014 157 G CA 0.488 45.345 45.100 -0.404 0.000 0.812 157 G HN 1.031 nan 8.290 nan 0.000 0.508 158 G N -1.303 107.476 108.800 -0.035 0.000 2.305 158 G HA2 0.076 4.035 3.960 -0.001 0.000 0.287 158 G HA3 0.076 4.035 3.960 -0.001 0.000 0.287 158 G C 1.385 176.300 174.900 0.025 0.000 1.036 158 G CA 1.106 46.295 45.100 0.149 0.000 0.887 158 G HN 2.151 nan 8.290 nan 0.000 0.505 159 A N -0.227 122.553 122.820 -0.067 0.000 2.245 159 A HA 0.320 4.639 4.320 -0.001 0.000 0.217 159 A C 2.026 179.577 177.584 -0.055 0.000 1.171 159 A CA 1.579 53.568 52.037 -0.081 0.000 0.688 159 A CB -0.520 18.392 19.000 -0.147 0.000 0.781 159 A HN 2.156 nan 8.150 nan 0.000 0.479 160 S N -0.536 115.147 115.700 -0.027 0.000 2.558 160 S HA 0.162 4.632 4.470 -0.001 0.000 0.291 160 S C -1.639 172.959 174.600 -0.002 0.000 1.306 160 S CA -0.477 57.715 58.200 -0.012 0.000 1.056 160 S CB 0.373 63.586 63.200 0.022 0.000 0.836 160 S HN 0.160 nan 8.310 nan 0.000 0.504 161 P HA -0.077 nan 4.420 nan 0.000 0.226 161 P C 1.159 178.455 177.300 -0.006 0.000 1.146 161 P CA 0.648 63.743 63.100 -0.008 0.000 0.773 161 P CB -0.183 31.520 31.700 0.004 0.000 0.772 162 I N -4.389 116.203 120.570 0.037 0.000 3.035 162 I HA 0.216 4.385 4.170 -0.001 0.000 0.271 162 I C 2.008 178.148 176.117 0.039 0.000 1.190 162 I CA 1.161 62.505 61.300 0.072 0.000 1.472 162 I CB -1.459 36.655 38.000 0.190 0.000 1.116 162 I HN -0.230 nan 8.210 nan 0.000 0.443 163 G N 0.356 109.186 108.800 0.051 0.000 2.421 163 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.217 163 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.217 163 G C 1.494 176.392 174.900 -0.004 0.000 1.143 163 G CA 1.155 46.293 45.100 0.065 0.000 0.784 163 G HN 0.396 nan 8.290 nan 0.000 0.541 164 T N 1.672 116.200 114.554 -0.043 0.000 2.665 164 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 164 T C 2.355 176.961 174.700 -0.157 0.000 1.035 164 T CA 1.094 63.154 62.100 -0.066 0.000 1.151 164 T CB -0.282 68.539 68.868 -0.079 0.000 0.862 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 L N 0.685 121.704 121.223 -0.340 0.000 2.263 165 L HA -0.077 4.263 4.340 -0.001 0.000 0.216 165 L C 2.882 179.341 176.870 -0.685 0.000 1.111 165 L CA 0.985 55.441 54.840 -0.640 0.000 0.773 165 L CB -1.162 40.253 42.059 -1.074 0.000 0.906 165 L HN 0.349 nan 8.230 nan 0.000 0.439 166 G N -0.348 108.199 108.800 -0.422 0.000 2.476 166 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 166 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 166 G C 1.162 175.864 174.900 -0.330 0.000 1.164 166 G CA 0.769 45.736 45.100 -0.223 0.000 0.768 166 G HN 0.368 nan 8.290 nan 0.000 0.560 167 Y N -0.216 120.001 120.300 -0.138 0.000 2.461 167 Y HA 0.284 4.833 4.550 -0.001 0.000 0.277 167 Y C 2.046 177.878 175.900 -0.113 0.000 1.182 167 Y CA -0.189 57.849 58.100 -0.103 0.000 1.276 167 Y CB 0.759 39.169 38.460 -0.083 0.000 1.087 167 Y HN 0.055 nan 8.280 nan 0.000 0.519 168 V N -0.668 119.175 119.914 -0.117 0.000 3.647 168 V HA 0.057 4.177 4.120 -0.001 0.000 0.279 168 V C 1.838 177.863 176.094 -0.115 0.000 1.314 168 V CA 0.747 62.977 62.300 -0.118 0.000 1.125 168 V CB 0.088 31.799 31.823 -0.186 0.000 0.907 168 V HN 0.258 nan 8.190 nan 0.000 0.434 169 R N -0.145 120.276 120.500 -0.133 0.000 2.373 169 R HA 0.295 4.634 4.340 -0.001 0.000 0.221 169 R C 1.936 178.188 176.300 -0.079 0.000 0.893 169 R CA 0.846 56.906 56.100 -0.066 0.000 1.049 169 R CB 0.365 30.657 30.300 -0.014 0.000 1.119 169 R HN 0.423 nan 8.270 nan 0.000 0.535 170 A N 0.478 123.212 122.820 -0.142 0.000 1.943 170 A HA -0.028 4.291 4.320 -0.001 0.000 0.213 170 A C 1.903 179.468 177.584 -0.033 0.000 1.181 170 A CA 0.967 52.922 52.037 -0.136 0.000 0.653 170 A CB -0.305 18.530 19.000 -0.276 0.000 0.833 170 A HN 0.203 nan 8.150 nan 0.000 0.451 171 V N -1.610 118.298 119.914 -0.009 0.000 2.759 171 V HA 0.037 4.157 4.120 -0.001 0.000 0.256 171 V C 1.985 178.090 176.094 0.018 0.000 1.080 171 V CA 2.139 64.445 62.300 0.010 0.000 1.101 171 V CB -1.040 30.783 31.823 0.001 0.000 0.698 171 V HN 0.345 nan 8.190 nan 0.000 0.477 172 G N -0.449 108.364 108.800 0.021 0.000 2.464 172 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 172 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 172 G C 1.451 176.396 174.900 0.075 0.000 1.138 172 G CA 0.714 45.860 45.100 0.077 0.000 0.793 172 G HN 0.622 nan 8.290 nan 0.000 0.539 173 E N 0.207 120.427 120.200 0.032 0.000 2.021 173 E HA -0.011 4.338 4.350 -0.001 0.000 0.189 173 E C 2.431 179.055 176.600 0.041 0.000 0.980 173 E CA 0.343 56.757 56.400 0.023 0.000 0.803 173 E CB -0.153 29.539 29.700 -0.014 0.000 0.766 173 E HN 0.408 nan 8.360 nan 0.000 0.449 174 I N 1.236 121.828 120.570 0.037 0.000 2.399 174 I HA -0.265 3.904 4.170 -0.001 0.000 0.254 174 I C 2.321 178.496 176.117 0.096 0.000 1.146 174 I CA 1.008 62.344 61.300 0.061 0.000 1.412 174 I CB -0.269 37.754 38.000 0.038 0.000 1.076 174 I HN 0.178 nan 8.210 nan 0.000 0.432 175 A N -0.481 122.394 122.820 0.091 0.000 2.167 175 A HA -0.042 4.277 4.320 -0.001 0.000 0.214 175 A C 2.197 179.844 177.584 0.106 0.000 1.151 175 A CA 1.470 53.576 52.037 0.114 0.000 0.735 175 A CB -0.420 18.659 19.000 0.131 0.000 0.802 175 A HN 0.353 nan 8.150 nan 0.000 0.467 176 T N -0.605 113.997 114.554 0.081 0.000 3.111 176 T HA -0.047 4.302 4.350 -0.001 0.000 0.236 176 T C 2.137 176.861 174.700 0.040 0.000 0.984 176 T CA 0.890 63.021 62.100 0.051 0.000 1.195 176 T CB -0.190 68.699 68.868 0.034 0.000 0.929 176 T HN 0.734 nan 8.240 nan 0.000 0.431 177 Q N 1.334 121.161 119.800 0.045 0.000 2.224 177 Q HA 0.048 4.387 4.340 -0.001 0.000 0.203 177 Q C 1.184 177.211 176.000 0.045 0.000 0.970 177 Q CA 0.949 56.778 55.803 0.044 0.000 0.865 177 Q CB -0.130 28.640 28.738 0.054 0.000 0.922 177 Q HN 0.323 nan 8.270 nan 0.000 0.445 178 S N 1.609 117.348 115.700 0.064 0.000 2.475 178 S HA 0.075 4.544 4.470 -0.001 0.000 0.281 178 S C 0.151 174.755 174.600 0.006 0.000 1.198 178 S CA -0.701 57.537 58.200 0.064 0.000 1.063 178 S CB 1.145 64.462 63.200 0.195 0.000 0.972 178 S HN 0.459 nan 8.310 nan 0.000 0.486 179 E N 4.381 124.544 120.200 -0.063 0.000 2.651 179 E HA 0.235 4.585 4.350 -0.001 0.000 0.213 179 E C -1.038 175.451 176.600 -0.185 0.000 1.028 179 E CA -0.389 55.958 56.400 -0.088 0.000 1.183 179 E CB 0.226 29.886 29.700 -0.066 0.000 1.188 179 E HN 0.329 nan 8.360 nan 0.000 0.444 180 V N 2.842 122.569 119.914 -0.312 0.000 2.482 180 V HA 0.176 4.295 4.120 -0.001 0.000 0.295 180 V C -0.138 175.534 176.094 -0.702 0.000 1.026 180 V CA -1.037 60.905 62.300 -0.596 0.000 0.856 180 V CB 1.902 33.096 31.823 -1.048 0.000 1.001 180 V HN 0.261 nan 8.190 nan 0.000 0.424 181 K N 5.408 125.568 120.400 -0.399 0.000 2.183 181 K HA 0.313 4.632 4.320 -0.001 0.000 0.272 181 K C -0.798 175.712 176.600 -0.149 0.000 1.113 181 K CA -0.071 56.106 56.287 -0.184 0.000 0.949 181 K CB -0.068 32.393 32.500 -0.065 0.000 1.365 181 K HN 0.314 nan 8.250 nan 0.000 0.420 182 F N 1.769 121.750 119.950 0.052 0.000 2.418 182 F HA 0.084 4.611 4.527 -0.001 0.000 0.341 182 F C 1.380 177.221 175.800 0.068 0.000 1.120 182 F CA -0.314 57.736 58.000 0.084 0.000 1.232 182 F CB 0.580 39.638 39.000 0.097 0.000 1.175 182 F HN 0.450 nan 8.300 nan 0.000 0.569 183 D N -0.062 120.493 120.400 0.257 0.000 2.333 183 D HA 0.015 4.654 4.640 -0.001 0.000 0.208 183 D C 0.232 176.622 176.300 0.149 0.000 0.984 183 D CA 0.704 54.800 54.000 0.159 0.000 0.873 183 D CB 0.189 41.061 40.800 0.121 0.000 0.935 183 D HN 0.433 nan 8.370 nan 0.000 0.521 184 S N -0.279 115.531 115.700 0.183 0.000 2.588 184 S HA 0.632 5.102 4.470 -0.001 0.000 0.269 184 S C -0.994 173.657 174.600 0.083 0.000 1.157 184 S CA -0.957 57.314 58.200 0.119 0.000 0.824 184 S CB 1.889 65.144 63.200 0.092 0.000 1.126 184 S HN 0.032 nan 8.310 nan 0.000 0.464 185 I N 2.093 122.678 120.570 0.025 0.000 2.517 185 I HA 0.356 4.525 4.170 -0.001 0.000 0.280 185 I C -0.388 175.729 176.117 0.001 0.000 1.061 185 I CA -0.947 60.327 61.300 -0.043 0.000 1.091 185 I CB 1.872 39.816 38.000 -0.094 0.000 1.205 185 I HN 0.729 nan 8.210 nan 0.000 0.459 186 V N 5.819 125.768 119.914 0.059 0.000 2.607 186 V HA 0.726 4.846 4.120 -0.001 0.000 0.289 186 V C -0.708 175.425 176.094 0.066 0.000 1.053 186 V CA -0.148 62.208 62.300 0.094 0.000 0.996 186 V CB 1.968 33.884 31.823 0.154 0.000 0.995 186 V HN 0.479 nan 8.190 nan 0.000 0.476 187 V N 5.209 125.137 119.914 0.023 0.000 2.808 187 V HA 0.868 4.987 4.120 -0.001 0.000 0.308 187 V C 0.557 176.664 176.094 0.022 0.000 1.099 187 V CA -0.054 62.204 62.300 -0.070 0.000 0.920 187 V CB 1.664 33.382 31.823 -0.176 0.000 1.014 187 V HN 1.791 nan 8.190 nan 0.000 0.425 188 A N 4.654 127.511 122.820 0.062 0.000 2.521 188 A HA 0.667 4.986 4.320 -0.001 0.000 0.237 188 A C 0.459 178.089 177.584 0.077 0.000 1.087 188 A CA 0.535 52.657 52.037 0.142 0.000 0.777 188 A CB 0.230 19.371 19.000 0.236 0.000 1.035 188 A HN 2.328 nan 8.150 nan 0.000 0.510 189 A N 0.559 123.435 122.820 0.094 0.000 2.499 189 A HA 0.616 4.935 4.320 -0.001 0.000 0.280 189 A C 0.568 178.190 177.584 0.063 0.000 1.135 189 A CA 0.186 52.246 52.037 0.037 0.000 0.744 189 A CB 0.772 19.759 19.000 -0.023 0.000 1.213 189 A HN 1.621 nan 8.150 nan 0.000 0.434 190 G N 0.713 109.571 108.800 0.097 0.000 2.765 190 G HA2 0.230 4.189 3.960 -0.001 0.000 0.218 190 G HA3 0.230 4.189 3.960 -0.001 0.000 0.218 190 G C 1.504 176.421 174.900 0.029 0.000 1.271 190 G CA 1.199 46.364 45.100 0.108 0.000 0.865 190 G HN 1.308 nan 8.290 nan 0.000 0.604 191 S N -0.867 114.839 115.700 0.010 0.000 2.503 191 S HA 0.386 4.855 4.470 -0.001 0.000 0.215 191 S C 1.794 176.377 174.600 -0.028 0.000 1.003 191 S CA 1.101 59.288 58.200 -0.022 0.000 0.910 191 S CB 0.388 63.542 63.200 -0.076 0.000 0.790 191 S HN 1.793 nan 8.310 nan 0.000 0.514 192 G N 0.267 109.051 108.800 -0.027 0.000 2.176 192 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.232 192 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.232 192 G C 1.025 175.894 174.900 -0.053 0.000 0.986 192 G CA 0.142 45.220 45.100 -0.036 0.000 0.643 192 G HN 0.956 nan 8.290 nan 0.000 0.522 193 G N 0.442 109.210 108.800 -0.054 0.000 2.514 193 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.217 193 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.217 193 G C 1.773 176.628 174.900 -0.074 0.000 1.198 193 G CA 2.550 47.623 45.100 -0.045 0.000 0.780 193 G HN 0.827 nan 8.290 nan 0.000 0.565 194 T N 1.185 115.648 114.554 -0.152 0.000 2.607 194 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 194 T C 2.275 176.784 174.700 -0.319 0.000 1.049 194 T CA 1.248 63.109 62.100 -0.398 0.000 1.162 194 T CB -0.427 68.163 68.868 -0.463 0.000 0.863 194 T HN 0.153 nan 8.240 nan 0.000 0.424 195 L N 0.626 121.738 121.223 -0.185 0.000 2.012 195 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 195 L C 2.886 179.713 176.870 -0.071 0.000 1.073 195 L CA 1.733 56.505 54.840 -0.113 0.000 0.748 195 L CB -0.749 41.273 42.059 -0.062 0.000 0.891 195 L HN 0.340 nan 8.230 nan 0.000 0.431 196 A N -0.056 122.730 122.820 -0.056 0.000 1.873 196 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 196 A C 2.288 179.854 177.584 -0.030 0.000 1.193 196 A CA 2.000 54.016 52.037 -0.035 0.000 0.629 196 A CB -1.568 17.412 19.000 -0.034 0.000 0.826 196 A HN 0.564 nan 8.150 nan 0.000 0.447 197 G N -0.544 108.243 108.800 -0.022 0.000 2.459 197 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 197 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 197 G C 1.608 176.531 174.900 0.039 0.000 1.183 197 G CA 0.989 46.101 45.100 0.020 0.000 0.776 197 G HN 0.445 nan 8.290 nan 0.000 0.552 198 L N 0.734 121.979 121.223 0.037 0.000 2.051 198 L HA -0.177 4.162 4.340 -0.001 0.000 0.214 198 L C 3.152 180.028 176.870 0.010 0.000 1.076 198 L CA 1.773 56.636 54.840 0.038 0.000 0.758 198 L CB -0.198 41.844 42.059 -0.027 0.000 0.890 198 L HN 0.236 nan 8.230 nan 0.000 0.433 199 S N -0.351 115.345 115.700 -0.006 0.000 2.382 199 S HA -0.201 4.269 4.470 -0.001 0.000 0.228 199 S C 1.799 176.393 174.600 -0.011 0.000 1.027 199 S CA 1.191 59.389 58.200 -0.004 0.000 0.991 199 S CB -0.274 62.924 63.200 -0.003 0.000 0.823 199 S HN 0.377 nan 8.310 nan 0.000 0.469 200 L N 1.098 122.308 121.223 -0.021 0.000 1.994 200 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 200 L C 2.609 179.455 176.870 -0.040 0.000 1.071 200 L CA 1.491 56.309 54.840 -0.036 0.000 0.745 200 L CB -1.055 40.970 42.059 -0.056 0.000 0.892 200 L HN 0.446 nan 8.230 nan 0.000 0.431 201 G N -0.215 108.562 108.800 -0.039 0.000 2.446 201 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 201 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 201 G C 1.558 176.432 174.900 -0.044 0.000 1.168 201 G CA 0.891 45.963 45.100 -0.046 0.000 0.771 201 G HN 0.338 nan 8.290 nan 0.000 0.551 202 L N 0.508 121.717 121.223 -0.022 0.000 2.131 202 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 202 L C 3.081 179.939 176.870 -0.020 0.000 1.092 202 L CA 1.252 56.083 54.840 -0.015 0.000 0.759 202 L CB -0.214 41.848 42.059 0.005 0.000 0.903 202 L HN 0.375 nan 8.230 nan 0.000 0.435 203 S N -0.012 115.676 115.700 -0.020 0.000 2.395 203 S HA -0.025 4.444 4.470 -0.001 0.000 0.225 203 S C 1.889 176.471 174.600 -0.029 0.000 1.027 203 S CA 0.539 58.729 58.200 -0.017 0.000 0.965 203 S CB -0.093 63.099 63.200 -0.012 0.000 0.812 203 S HN 0.318 nan 8.310 nan 0.000 0.482 204 I N 1.423 121.967 120.570 -0.043 0.000 2.614 204 I HA -0.100 4.070 4.170 -0.001 0.000 0.258 204 I C 1.693 177.762 176.117 -0.080 0.000 1.189 204 I CA 0.914 62.182 61.300 -0.053 0.000 1.462 204 I CB -0.183 37.779 38.000 -0.062 0.000 1.092 204 I HN 0.303 nan 8.210 nan 0.000 0.442 205 L N -0.537 120.626 121.223 -0.099 0.000 2.416 205 L HA 0.081 4.421 4.340 -0.001 0.000 0.216 205 L C 0.681 177.511 176.870 -0.067 0.000 1.098 205 L CA 0.129 54.883 54.840 -0.143 0.000 0.840 205 L CB -0.375 41.589 42.059 -0.159 0.000 0.981 205 L HN 0.351 nan 8.230 nan 0.000 0.462 206 N N 2.186 120.865 118.700 -0.035 0.000 2.671 206 N HA -0.155 4.584 4.740 -0.001 0.000 0.261 206 N C -0.652 174.857 175.510 -0.000 0.000 1.053 206 N CA 0.337 53.381 53.050 -0.010 0.000 0.732 206 N CB -0.100 38.385 38.487 -0.003 0.000 0.887 206 N HN 0.289 nan 8.380 nan 0.000 0.546 207 E N 0.983 121.185 120.200 0.004 0.000 2.182 207 E HA 0.138 4.487 4.350 -0.001 0.000 0.258 207 E C 0.138 176.759 176.600 0.036 0.000 0.879 207 E CA -0.505 55.909 56.400 0.023 0.000 0.754 207 E CB 1.064 30.779 29.700 0.024 0.000 1.162 207 E HN 0.234 nan 8.360 nan 0.000 0.419 208 D N 1.500 121.925 120.400 0.041 0.000 2.362 208 D HA -0.136 4.504 4.640 -0.001 0.000 0.215 208 D C 0.496 176.832 176.300 0.061 0.000 0.978 208 D CA 0.712 54.740 54.000 0.047 0.000 0.921 208 D CB -0.139 40.689 40.800 0.046 0.000 0.895 208 D HN 0.497 nan 8.370 nan 0.000 0.494 209 I N 1.233 121.847 120.570 0.073 0.000 3.017 209 I HA -0.183 3.987 4.170 -0.001 0.000 0.310 209 I C 0.727 176.887 176.117 0.071 0.000 1.220 209 I CA 0.731 62.087 61.300 0.093 0.000 1.450 209 I CB 0.297 38.358 38.000 0.102 0.000 1.317 209 I HN -0.111 nan 8.210 nan 0.000 0.570 210 R N 6.362 126.907 120.500 0.076 0.000 2.215 210 R HA 0.353 4.692 4.340 -0.001 0.000 0.336 210 R C -2.529 173.805 176.300 0.057 0.000 0.996 210 R CA -1.855 54.285 56.100 0.067 0.000 0.847 210 R CB 0.618 30.964 30.300 0.076 0.000 1.127 210 R HN 0.255 nan 8.270 nan 0.000 0.465 211 P HA 0.066 nan 4.420 nan 0.000 0.277 211 P C -0.652 176.683 177.300 0.057 0.000 1.354 211 P CA -0.142 62.978 63.100 0.034 0.000 0.891 211 P CB 0.762 32.475 31.700 0.022 0.000 1.058 212 V N 4.584 124.534 119.914 0.061 0.000 2.313 212 V HA 0.520 4.639 4.120 -0.001 0.000 0.278 212 V C 0.983 177.134 176.094 0.094 0.000 1.017 212 V CA -0.524 61.836 62.300 0.101 0.000 0.823 212 V CB 1.206 33.073 31.823 0.073 0.000 1.010 212 V HN 0.562 nan 8.190 nan 0.000 0.443 213 G N 3.712 112.578 108.800 0.110 0.000 2.448 213 G HA2 0.649 4.608 3.960 -0.001 0.000 0.285 213 G HA3 0.649 4.608 3.960 -0.001 0.000 0.285 213 G C -0.696 174.286 174.900 0.137 0.000 1.176 213 G CA -0.463 44.684 45.100 0.079 0.000 0.852 213 G HN 0.743 nan 8.290 nan 0.000 0.530 214 I N 1.472 122.109 120.570 0.112 0.000 2.493 214 I HA 0.553 4.723 4.170 -0.001 0.000 0.279 214 I C 0.464 176.629 176.117 0.080 0.000 1.045 214 I CA -0.945 60.454 61.300 0.165 0.000 1.106 214 I CB 0.925 39.046 38.000 0.203 0.000 1.216 214 I HN 0.601 nan 8.210 nan 0.000 0.459 215 A N 5.940 128.715 122.820 -0.074 0.000 2.537 215 A HA 0.232 4.552 4.320 -0.001 0.000 0.260 215 A C 0.935 178.521 177.584 0.003 0.000 1.082 215 A CA 0.334 52.288 52.037 -0.138 0.000 0.765 215 A CB 0.269 18.997 19.000 -0.454 0.000 1.019 215 A HN 1.075 nan 8.150 nan 0.000 0.507 216 V N 1.567 121.506 119.914 0.042 0.000 3.542 216 V HA 0.555 4.674 4.120 -0.001 0.000 0.296 216 V C 0.667 176.818 176.094 0.095 0.000 1.364 216 V CA 0.631 62.974 62.300 0.071 0.000 1.118 216 V CB -0.586 31.235 31.823 -0.003 0.000 0.972 216 V HN 1.008 nan 8.190 nan 0.000 0.430 217 G N 0.118 108.967 108.800 0.083 0.000 2.816 217 G HA2 0.616 4.575 3.960 -0.001 0.000 0.288 217 G HA3 0.616 4.575 3.960 -0.001 0.000 0.288 217 G C -1.092 173.870 174.900 0.104 0.000 1.334 217 G CA -1.492 43.692 45.100 0.141 0.000 0.978 217 G HN 0.270 nan 8.290 nan 0.000 0.493 218 R N 0.180 120.754 120.500 0.123 0.000 2.483 218 R HA 0.022 4.362 4.340 -0.001 0.000 0.329 218 R C 0.347 176.747 176.300 0.166 0.000 0.961 218 R CA -0.263 55.909 56.100 0.120 0.000 1.041 218 R CB -0.335 30.019 30.300 0.090 0.000 0.930 218 R HN 0.417 nan 8.270 nan 0.000 0.413 219 F N 2.941 122.895 119.950 0.006 0.000 2.532 219 F HA 0.008 4.534 4.527 -0.001 0.000 0.376 219 F C 1.117 176.913 175.800 -0.007 0.000 1.162 219 F CA -0.706 57.292 58.000 -0.003 0.000 1.382 219 F CB -0.158 38.826 39.000 -0.027 0.000 1.670 219 F HN 0.672 nan 8.300 nan 0.000 0.638 220 G N 1.429 110.383 108.800 0.258 0.000 2.699 220 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.246 220 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.246 220 G C 0.701 175.674 174.900 0.121 0.000 1.219 220 G CA -0.131 45.045 45.100 0.128 0.000 0.866 220 G HN 0.549 nan 8.290 nan 0.000 0.572 221 E N -0.339 119.889 120.200 0.046 0.000 2.012 221 E HA -0.198 4.151 4.350 -0.001 0.000 0.197 221 E C 1.658 178.304 176.600 0.077 0.000 1.007 221 E CA 1.217 57.636 56.400 0.031 0.000 0.816 221 E CB -0.683 29.023 29.700 0.009 0.000 0.762 221 E HN 0.231 nan 8.360 nan 0.000 0.451 222 V N 1.930 121.900 119.914 0.094 0.000 1.983 222 V HA 0.090 4.210 4.120 -0.001 0.000 0.237 222 V C 0.439 176.632 176.094 0.165 0.000 1.601 222 V CA 1.188 63.571 62.300 0.138 0.000 1.566 222 V CB -0.437 31.509 31.823 0.203 0.000 1.557 222 V HN 0.549 nan 8.190 nan 0.000 0.500 223 M N 2.305 121.989 119.600 0.139 0.000 4.575 223 M HA 0.008 4.487 4.480 -0.001 0.000 0.607 223 M C 0.872 177.269 176.300 0.162 0.000 1.983 223 M CA 0.805 56.189 55.300 0.141 0.000 0.684 223 M CB -0.123 32.577 32.600 0.166 0.000 2.037 223 M HN 0.484 nan 8.290 nan 0.000 0.734 224 T N -0.626 114.022 114.554 0.156 0.000 2.964 224 T HA 0.207 4.557 4.350 -0.001 0.000 0.250 224 T C 1.314 176.061 174.700 0.078 0.000 0.982 224 T CA 1.441 63.635 62.100 0.156 0.000 0.959 224 T CB 0.241 69.197 68.868 0.148 0.000 1.141 224 T HN 0.454 nan 8.240 nan 0.000 0.494 225 S N 0.200 115.935 115.700 0.058 0.000 2.527 225 S HA 0.250 4.719 4.470 -0.001 0.000 0.227 225 S C 1.880 176.497 174.600 0.030 0.000 1.059 225 S CA 0.094 58.315 58.200 0.034 0.000 0.919 225 S CB -0.113 63.102 63.200 0.026 0.000 0.805 225 S HN 0.394 nan 8.310 nan 0.000 0.500 226 K N 1.296 121.720 120.400 0.039 0.000 2.032 226 K HA -0.072 4.248 4.320 -0.001 0.000 0.209 226 K C 2.124 178.729 176.600 0.008 0.000 1.048 226 K CA 1.472 57.771 56.287 0.020 0.000 0.927 226 K CB -0.464 32.053 32.500 0.029 0.000 0.712 226 K HN 0.287 nan 8.250 nan 0.000 0.441 227 L N 2.015 123.252 121.223 0.023 0.000 1.990 227 L HA -0.263 4.076 4.340 -0.001 0.000 0.213 227 L C 1.712 178.587 176.870 0.009 0.000 1.072 227 L CA 2.138 56.987 54.840 0.016 0.000 0.755 227 L CB -0.593 41.487 42.059 0.035 0.000 0.889 227 L HN 0.320 nan 8.230 nan 0.000 0.432 228 D N -0.954 119.455 120.400 0.016 0.000 2.117 228 D HA -0.230 4.410 4.640 -0.001 0.000 0.197 228 D C 1.870 178.172 176.300 0.003 0.000 0.987 228 D CA 1.663 55.669 54.000 0.010 0.000 0.829 228 D CB -0.164 40.644 40.800 0.013 0.000 0.961 228 D HN 0.592 nan 8.370 nan 0.000 0.460 229 N N 0.789 119.490 118.700 0.001 0.000 2.025 229 N HA -0.138 4.602 4.740 -0.001 0.000 0.194 229 N C 2.247 177.751 175.510 -0.009 0.000 1.044 229 N CA 0.411 53.459 53.050 -0.004 0.000 0.851 229 N CB -0.088 38.395 38.487 -0.006 0.000 1.036 229 N HN 0.042 nan 8.380 nan 0.000 0.422 230 L N 1.101 122.315 121.223 -0.015 0.000 2.051 230 L HA -0.209 4.130 4.340 -0.001 0.000 0.214 230 L C 1.837 178.695 176.870 -0.020 0.000 1.076 230 L CA 1.351 56.178 54.840 -0.022 0.000 0.758 230 L CB -0.240 41.802 42.059 -0.029 0.000 0.890 230 L HN 0.354 nan 8.230 nan 0.000 0.433 231 I N -0.454 120.107 120.570 -0.015 0.000 3.291 231 I HA -0.185 3.984 4.170 -0.001 0.000 0.279 231 I C 1.906 178.015 176.117 -0.013 0.000 1.294 231 I CA 0.679 61.970 61.300 -0.016 0.000 1.428 231 I CB -0.187 37.806 38.000 -0.010 0.000 1.070 231 I HN 0.370 nan 8.210 nan 0.000 0.478 232 K N 0.286 120.681 120.400 -0.008 0.000 2.355 232 K HA 0.162 4.481 4.320 -0.001 0.000 0.198 232 K C 1.042 177.640 176.600 -0.002 0.000 1.039 232 K CA 0.047 56.331 56.287 -0.005 0.000 1.075 232 K CB 0.248 32.747 32.500 -0.001 0.000 0.870 232 K HN 0.267 nan 8.250 nan 0.000 0.540 233 E N 1.243 121.440 120.200 -0.004 0.000 2.152 233 E HA 0.161 4.510 4.350 -0.001 0.000 0.195 233 E C 2.097 178.697 176.600 0.001 0.000 0.934 233 E CA 0.408 56.809 56.400 0.002 0.000 0.869 233 E CB -0.177 29.524 29.700 0.002 0.000 0.842 233 E HN 0.239 nan 8.360 nan 0.000 0.472 234 A N 1.829 124.640 122.820 -0.014 0.000 1.978 234 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 234 A C 2.375 179.933 177.584 -0.044 0.000 1.170 234 A CA 1.734 53.750 52.037 -0.034 0.000 0.636 234 A CB -0.695 18.274 19.000 -0.051 0.000 0.810 234 A HN 0.297 nan 8.150 nan 0.000 0.448 235 A N -1.189 121.614 122.820 -0.029 0.000 2.167 235 A HA 0.060 4.379 4.320 -0.001 0.000 0.214 235 A C 1.827 179.406 177.584 -0.008 0.000 1.151 235 A CA 1.317 53.338 52.037 -0.027 0.000 0.735 235 A CB -0.228 18.760 19.000 -0.019 0.000 0.802 235 A HN 0.627 nan 8.150 nan 0.000 0.467 236 E N -0.459 119.745 120.200 0.006 0.000 2.166 236 E HA 0.083 4.432 4.350 -0.001 0.000 0.192 236 E C 1.775 178.407 176.600 0.054 0.000 0.967 236 E CA 0.097 56.511 56.400 0.024 0.000 0.840 236 E CB -0.056 29.658 29.700 0.024 0.000 0.795 236 E HN 0.588 nan 8.360 nan 0.000 0.470 237 L N 0.917 122.182 121.223 0.070 0.000 1.971 237 L HA -0.270 4.069 4.340 -0.001 0.000 0.215 237 L C 2.483 179.474 176.870 0.202 0.000 1.072 237 L CA 1.272 56.212 54.840 0.166 0.000 0.758 237 L CB -0.574 41.597 42.059 0.188 0.000 0.889 237 L HN 0.260 nan 8.230 nan 0.000 0.433 238 L N -0.366 120.883 121.223 0.043 0.000 2.079 238 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 238 L C 1.341 178.248 176.870 0.061 0.000 1.081 238 L CA 1.097 55.939 54.840 0.003 0.000 0.752 238 L CB -1.003 40.994 42.059 -0.103 0.000 0.896 238 L HN 0.661 nan 8.230 nan 0.000 0.433 239 G N 0.352 109.178 108.800 0.045 0.000 2.255 239 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.239 239 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.239 239 G C -0.440 174.472 174.900 0.020 0.000 1.083 239 G CA 0.206 45.330 45.100 0.039 0.000 0.826 239 G HN 0.198 nan 8.290 nan 0.000 0.493 240 V N -0.848 119.070 119.914 0.006 0.000 2.914 240 V HA 0.793 4.913 4.120 -0.001 0.000 0.314 240 V C 0.117 176.210 176.094 -0.002 0.000 1.084 240 V CA -1.289 61.010 62.300 -0.001 0.000 0.963 240 V CB 1.644 33.458 31.823 -0.014 0.000 1.025 240 V HN 0.301 nan 8.190 nan 0.000 0.432 241 K N 3.810 124.210 120.400 -0.001 0.000 2.316 241 K HA 0.407 4.727 4.320 -0.001 0.000 0.289 241 K C -0.431 176.167 176.600 -0.003 0.000 1.070 241 K CA -0.187 56.100 56.287 0.000 0.000 0.928 241 K CB 1.539 34.041 32.500 0.003 0.000 1.039 241 K HN 0.596 nan 8.250 nan 0.000 0.480 242 V N 2.906 122.819 119.914 -0.003 0.000 2.843 242 V HA -0.058 4.062 4.120 -0.001 0.000 0.305 242 V C 1.230 177.325 176.094 0.000 0.000 1.065 242 V CA 0.373 62.671 62.300 -0.004 0.000 1.116 242 V CB 1.355 33.176 31.823 -0.003 0.000 0.968 242 V HN 0.870 nan 8.190 nan 0.000 0.487 243 E N 4.337 124.537 120.200 0.001 0.000 2.013 243 E HA 0.171 4.520 4.350 -0.001 0.000 0.196 243 E C -0.297 176.308 176.600 0.008 0.000 0.964 243 E CA 1.705 58.108 56.400 0.005 0.000 0.854 243 E CB 0.204 29.908 29.700 0.007 0.000 0.816 243 E HN 0.630 nan 8.360 nan 0.000 0.489 244 V N 1.410 121.331 119.914 0.012 0.000 2.857 244 V HA 0.240 4.360 4.120 -0.001 0.000 0.267 244 V C -0.775 175.330 176.094 0.019 0.000 1.193 244 V CA -0.779 61.529 62.300 0.014 0.000 0.933 244 V CB 1.117 32.949 31.823 0.015 0.000 1.073 244 V HN 0.455 nan 8.190 nan 0.000 0.479 245 R N 2.656 123.168 120.500 0.019 0.000 2.323 245 R HA -0.168 4.171 4.340 -0.001 0.000 0.424 245 R C -2.358 173.962 176.300 0.033 0.000 0.963 245 R CA 0.934 57.049 56.100 0.025 0.000 1.161 245 R CB -0.301 30.016 30.300 0.029 0.000 0.735 245 R HN 0.626 nan 8.270 nan 0.000 0.442 246 P HA 0.282 nan 4.420 nan 0.000 0.298 246 P C -1.354 175.991 177.300 0.075 0.000 1.341 246 P CA -0.736 62.394 63.100 0.051 0.000 1.032 246 P CB 1.366 33.087 31.700 0.036 0.000 1.386 247 E N 0.429 120.696 120.200 0.112 0.000 2.331 247 E HA 0.414 4.763 4.350 -0.001 0.000 0.272 247 E C -0.678 176.038 176.600 0.193 0.000 1.036 247 E CA -0.477 56.028 56.400 0.174 0.000 0.864 247 E CB 0.641 30.522 29.700 0.302 0.000 1.035 247 E HN 0.222 nan 8.360 nan 0.000 0.408 248 L N 2.994 124.296 121.223 0.133 0.000 2.388 248 L HA 0.448 4.787 4.340 -0.001 0.000 0.264 248 L C -1.826 175.043 176.870 -0.002 0.000 0.998 248 L CA -0.657 54.231 54.840 0.079 0.000 0.817 248 L CB 1.399 43.443 42.059 -0.024 0.000 1.338 248 L HN 0.441 nan 8.230 nan 0.000 0.414 249 Y N 1.829 122.101 120.300 -0.047 0.000 2.361 249 Y HA 0.264 4.813 4.550 -0.001 0.000 0.328 249 Y C -0.493 175.373 175.900 -0.056 0.000 1.044 249 Y CA -1.247 56.882 58.100 0.048 0.000 1.085 249 Y CB 1.581 40.191 38.460 0.250 0.000 1.194 249 Y HN 0.489 nan 8.280 nan 0.000 0.438 250 D N 3.085 123.468 120.400 -0.027 0.000 2.367 250 D HA 0.002 4.641 4.640 -0.001 0.000 0.255 250 D C -0.783 175.338 176.300 -0.297 0.000 1.300 250 D CA 0.657 54.601 54.000 -0.092 0.000 0.959 250 D CB 0.099 40.980 40.800 0.135 0.000 1.064 250 D HN 0.599 nan 8.370 nan 0.000 0.509 251 Y N 1.183 121.450 120.300 -0.055 0.000 2.672 251 Y HA 0.048 4.597 4.550 -0.001 0.000 0.272 251 Y C 1.883 177.725 175.900 -0.096 0.000 1.055 251 Y CA -0.334 57.659 58.100 -0.178 0.000 1.151 251 Y CB 0.518 38.989 38.460 0.018 0.000 1.190 251 Y HN 0.336 nan 8.280 nan 0.000 0.574 252 S N -1.189 114.525 115.700 0.023 0.000 2.446 252 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 252 S C 0.398 175.191 174.600 0.322 0.000 1.016 252 S CA 0.052 58.354 58.200 0.169 0.000 0.943 252 S CB -0.549 62.705 63.200 0.091 0.000 0.786 252 S HN 0.364 nan 8.310 nan 0.000 0.508 253 F N 1.786 121.723 119.950 -0.022 0.000 2.905 253 F HA -0.009 4.517 4.527 -0.001 0.000 0.311 253 F C 1.445 177.217 175.800 -0.046 0.000 1.005 253 F CA 0.521 58.492 58.000 -0.050 0.000 1.029 253 F CB -1.823 37.121 39.000 -0.093 0.000 1.151 253 F HN 0.546 nan 8.300 nan 0.000 0.805 254 G N -0.712 108.138 108.800 0.082 0.000 2.611 254 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.208 254 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.208 254 G C 0.102 175.031 174.900 0.048 0.000 1.201 254 G CA 0.805 45.937 45.100 0.053 0.000 0.739 254 G HN 1.242 nan 8.290 nan 0.000 0.528 255 E N -1.958 118.279 120.200 0.061 0.000 2.299 255 E HA 0.522 4.871 4.350 -0.001 0.000 0.260 255 E C -0.906 175.748 176.600 0.090 0.000 1.288 255 E CA -1.038 55.406 56.400 0.073 0.000 0.904 255 E CB 0.418 30.147 29.700 0.050 0.000 1.562 255 E HN 0.810 nan 8.360 nan 0.000 0.462 256 Y N 0.605 120.898 120.300 -0.011 0.000 2.300 256 Y HA 0.435 4.984 4.550 -0.001 0.000 0.328 256 Y C 1.393 177.263 175.900 -0.050 0.000 1.270 256 Y CA 1.231 59.311 58.100 -0.034 0.000 1.352 256 Y CB 1.254 39.712 38.460 -0.003 0.000 1.286 256 Y HN 0.921 nan 8.280 nan 0.000 0.536 257 G N 3.227 111.196 108.800 -1.386 0.000 2.216 257 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.269 257 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.269 257 G C 0.374 174.933 174.900 -0.569 0.000 0.981 257 G CA 0.726 45.196 45.100 -1.049 0.000 0.658 257 G HN 0.750 nan 8.290 nan 0.000 0.539 258 K N 0.286 120.465 120.400 -0.369 0.000 2.368 258 K HA 0.494 4.813 4.320 -0.001 0.000 0.282 258 K C 0.200 176.648 176.600 -0.253 0.000 1.035 258 K CA -0.475 55.677 56.287 -0.225 0.000 0.973 258 K CB 0.105 32.544 32.500 -0.101 0.000 0.957 258 K HN 0.202 nan 8.250 nan 0.000 0.474 259 I N 5.506 125.938 120.570 -0.231 0.000 2.412 259 I HA 0.059 4.228 4.170 -0.001 0.000 0.279 259 I C 0.333 176.323 176.117 -0.212 0.000 1.063 259 I CA -0.602 60.555 61.300 -0.239 0.000 1.193 259 I CB 1.124 39.011 38.000 -0.190 0.000 1.370 259 I HN 0.715 nan 8.210 nan 0.000 0.479 260 T N 0.909 115.282 114.554 -0.302 0.000 2.849 260 T HA 0.285 4.635 4.350 -0.001 0.000 0.284 260 T C 1.457 175.978 174.700 -0.298 0.000 1.004 260 T CA -0.210 61.719 62.100 -0.285 0.000 1.021 260 T CB 1.834 70.492 68.868 -0.350 0.000 1.013 260 T HN 0.562 nan 8.240 nan 0.000 0.527 261 G N 0.436 109.116 108.800 -0.200 0.000 2.418 261 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.217 261 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.217 261 G C 1.192 175.978 174.900 -0.190 0.000 1.158 261 G CA 0.647 45.653 45.100 -0.156 0.000 0.771 261 G HN 0.816 nan 8.290 nan 0.000 0.545 262 E N 0.030 120.078 120.200 -0.253 0.000 2.160 262 E HA -0.077 4.273 4.350 -0.001 0.000 0.195 262 E C 2.578 178.976 176.600 -0.338 0.000 0.991 262 E CA 0.758 57.006 56.400 -0.253 0.000 0.810 262 E CB -0.235 29.286 29.700 -0.298 0.000 0.742 262 E HN 0.316 nan 8.360 nan 0.000 0.466 263 V N 0.499 120.109 119.914 -0.506 0.000 2.591 263 V HA -0.117 4.002 4.120 -0.001 0.000 0.249 263 V C 2.009 177.982 176.094 -0.202 0.000 1.053 263 V CA 1.448 63.504 62.300 -0.407 0.000 1.068 263 V CB -0.455 31.057 31.823 -0.518 0.000 0.689 263 V HN 0.342 nan 8.190 nan 0.000 0.462 264 A N -1.124 121.592 122.820 -0.174 0.000 2.209 264 A HA -0.146 4.173 4.320 -0.001 0.000 0.212 264 A C 2.047 179.591 177.584 -0.066 0.000 1.158 264 A CA 1.295 53.272 52.037 -0.100 0.000 0.742 264 A CB -0.200 18.747 19.000 -0.088 0.000 0.790 264 A HN 0.514 nan 8.150 nan 0.000 0.472 265 Q N -1.060 118.700 119.800 -0.067 0.000 2.263 265 Q HA 0.184 4.523 4.340 -0.001 0.000 0.196 265 Q C 1.670 177.671 176.000 0.002 0.000 0.965 265 Q CA 0.745 56.532 55.803 -0.026 0.000 0.851 265 Q CB -0.300 28.431 28.738 -0.012 0.000 0.948 265 Q HN 0.476 nan 8.270 nan 0.000 0.516 266 I N 0.472 121.053 120.570 0.018 0.000 2.800 266 I HA -0.141 4.028 4.170 -0.001 0.000 0.266 266 I C 1.223 177.378 176.117 0.064 0.000 1.249 266 I CA 1.086 62.427 61.300 0.068 0.000 1.458 266 I CB 0.035 38.115 38.000 0.133 0.000 1.093 266 I HN 0.262 nan 8.210 nan 0.000 0.466 267 I N -0.820 119.763 120.570 0.022 0.000 3.228 267 I HA -0.050 4.119 4.170 -0.001 0.000 0.279 267 I C 2.383 178.508 176.117 0.013 0.000 1.221 267 I CA 0.271 61.584 61.300 0.020 0.000 1.458 267 I CB -0.261 37.739 38.000 0.001 0.000 1.105 267 I HN 0.139 nan 8.210 nan 0.000 0.445 268 R N 1.431 121.934 120.500 0.006 0.000 2.140 268 R HA -0.024 4.316 4.340 -0.001 0.000 0.213 268 R C 2.063 178.369 176.300 0.010 0.000 1.059 268 R CA 0.750 56.851 56.100 0.002 0.000 1.000 268 R CB 0.252 30.548 30.300 -0.007 0.000 0.910 268 R HN 0.206 nan 8.270 nan 0.000 0.455 269 K N -0.024 120.388 120.400 0.020 0.000 1.980 269 K HA -0.014 4.306 4.320 -0.001 0.000 0.208 269 K C 1.769 178.388 176.600 0.032 0.000 1.043 269 K CA 1.412 57.712 56.287 0.022 0.000 0.938 269 K CB -0.123 32.390 32.500 0.022 0.000 0.724 269 K HN -0.023 nan 8.250 nan 0.000 0.438 270 V N 1.220 121.171 119.914 0.061 0.000 3.284 270 V HA -0.144 3.976 4.120 -0.001 0.000 0.273 270 V C 1.911 178.016 176.094 0.018 0.000 1.178 270 V CA 1.881 64.216 62.300 0.057 0.000 1.177 270 V CB -0.818 31.055 31.823 0.083 0.000 0.793 270 V HN 0.547 nan 8.190 nan 0.000 0.536 271 G N 0.229 109.041 108.800 0.020 0.000 2.651 271 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.207 271 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.207 271 G C 1.508 176.415 174.900 0.011 0.000 1.131 271 G CA 0.908 46.017 45.100 0.015 0.000 0.816 271 G HN 0.550 nan 8.290 nan 0.000 0.534 272 T N -1.610 112.949 114.554 0.008 0.000 3.037 272 T HA 0.223 4.572 4.350 -0.001 0.000 0.251 272 T C 2.012 176.715 174.700 0.005 0.000 1.079 272 T CA -0.003 62.100 62.100 0.005 0.000 1.067 272 T CB 0.307 69.176 68.868 0.002 0.000 0.948 272 T HN 0.176 nan 8.240 nan 0.000 0.496 273 R N 0.402 120.904 120.500 0.005 0.000 2.365 273 R HA 0.290 4.630 4.340 -0.001 0.000 0.223 273 R C 1.069 177.367 176.300 -0.005 0.000 0.899 273 R CA 0.254 56.354 56.100 -0.001 0.000 1.059 273 R CB 0.505 30.803 30.300 -0.004 0.000 1.086 273 R HN 0.229 nan 8.270 nan 0.000 0.522 274 E N -1.299 118.901 120.200 -0.001 0.000 2.712 274 E HA 0.146 4.496 4.350 -0.001 0.000 0.221 274 E C 0.885 177.491 176.600 0.010 0.000 0.943 274 E CA 0.586 56.984 56.400 -0.004 0.000 1.259 274 E CB 1.538 31.225 29.700 -0.021 0.000 1.167 274 E HN 0.284 nan 8.360 nan 0.000 0.569 275 G N 2.221 111.029 108.800 0.014 0.000 2.451 275 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.253 275 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.253 275 G C 0.634 175.555 174.900 0.034 0.000 1.033 275 G CA 0.834 45.947 45.100 0.023 0.000 0.633 275 G HN 0.310 nan 8.290 nan 0.000 0.537 276 I N 1.817 122.410 120.570 0.038 0.000 2.710 276 I HA 0.221 4.391 4.170 -0.001 0.000 0.286 276 I C 0.977 177.141 176.117 0.079 0.000 1.181 276 I CA 0.099 61.441 61.300 0.070 0.000 1.430 276 I CB 0.548 38.593 38.000 0.074 0.000 1.367 276 I HN 0.101 nan 8.210 nan 0.000 0.577 277 I N 6.825 127.476 120.570 0.134 0.000 2.437 277 I HA 0.397 4.566 4.170 -0.001 0.000 0.298 277 I C -0.057 176.188 176.117 0.212 0.000 0.984 277 I CA -0.450 60.930 61.300 0.135 0.000 1.214 277 I CB 1.231 39.306 38.000 0.125 0.000 1.365 277 I HN 0.403 nan 8.210 nan 0.000 0.469 278 L N 4.028 125.315 121.223 0.106 0.000 2.235 278 L HA 0.592 4.932 4.340 -0.001 0.000 0.260 278 L C -1.056 175.880 176.870 0.110 0.000 1.025 278 L CA -0.961 53.913 54.840 0.056 0.000 0.836 278 L CB 1.735 43.784 42.059 -0.016 0.000 1.395 278 L HN 0.567 nan 8.230 nan 0.000 0.443 279 D N -0.704 119.772 120.400 0.127 0.000 2.646 279 D HA 0.235 4.875 4.640 -0.001 0.000 0.245 279 D C -2.409 173.960 176.300 0.116 0.000 1.099 279 D CA -1.898 52.196 54.000 0.157 0.000 0.849 279 D CB 2.266 43.206 40.800 0.232 0.000 1.448 279 D HN 0.160 nan 8.370 nan 0.000 0.489 280 P HA -0.206 nan 4.420 nan 0.000 0.221 280 P C 1.174 178.407 177.300 -0.113 0.000 1.141 280 P CA 0.587 63.672 63.100 -0.025 0.000 0.794 280 P CB 0.504 32.201 31.700 -0.005 0.000 0.764 281 V N -3.595 116.291 119.914 -0.047 0.000 3.263 281 V HA 0.052 4.171 4.120 -0.001 0.000 0.248 281 V C 1.419 177.365 176.094 -0.247 0.000 1.145 281 V CA 0.850 63.038 62.300 -0.186 0.000 1.107 281 V CB -0.255 31.471 31.823 -0.161 0.000 0.797 281 V HN -0.118 nan 8.190 nan 0.000 0.467 282 Y N 0.412 120.754 120.300 0.069 0.000 3.057 282 Y HA 0.150 4.700 4.550 -0.001 0.000 0.148 282 Y C 2.713 178.697 175.900 0.140 0.000 0.877 282 Y CA 1.197 59.370 58.100 0.121 0.000 1.833 282 Y CB -0.781 37.752 38.460 0.123 0.000 1.278 282 Y HN 0.118 nan 8.280 nan 0.000 0.357 283 T N -1.431 113.325 114.554 0.336 0.000 2.721 283 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 283 T C 2.127 176.950 174.700 0.206 0.000 1.038 283 T CA 1.637 63.909 62.100 0.287 0.000 1.145 283 T CB -1.341 67.591 68.868 0.107 0.000 0.858 283 T HN 0.529 nan 8.240 nan 0.000 0.459 284 G N 1.795 110.677 108.800 0.136 0.000 2.442 284 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 284 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 284 G C 1.658 176.635 174.900 0.130 0.000 1.141 284 G CA 0.973 46.133 45.100 0.100 0.000 0.763 284 G HN 0.595 nan 8.290 nan 0.000 0.554 285 K N 0.486 120.968 120.400 0.137 0.000 1.991 285 K HA 0.251 4.570 4.320 -0.001 0.000 0.208 285 K C 3.001 179.773 176.600 0.286 0.000 1.038 285 K CA 0.696 57.124 56.287 0.235 0.000 0.943 285 K CB -0.443 32.200 32.500 0.237 0.000 0.736 285 K HN 0.175 nan 8.250 nan 0.000 0.440 286 A N 1.770 124.748 122.820 0.264 0.000 1.923 286 A HA -0.277 4.042 4.320 -0.001 0.000 0.222 286 A C 2.088 179.791 177.584 0.198 0.000 1.258 286 A CA 2.129 54.330 52.037 0.274 0.000 0.670 286 A CB -1.047 18.184 19.000 0.384 0.000 0.834 286 A HN 0.406 nan 8.150 nan 0.000 0.470 287 F N -1.153 118.749 119.950 -0.080 0.000 2.186 287 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 287 F C 2.051 177.693 175.800 -0.262 0.000 1.090 287 F CA 1.181 58.919 58.000 -0.436 0.000 1.307 287 F CB -0.786 37.794 39.000 -0.701 0.000 1.019 287 F HN 0.431 nan 8.300 nan 0.000 0.489 288 Y N 0.537 120.680 120.300 -0.261 0.000 2.070 288 Y HA -0.125 4.424 4.550 -0.001 0.000 0.280 288 Y C 2.604 178.181 175.900 -0.538 0.000 1.148 288 Y CA 2.055 59.965 58.100 -0.317 0.000 1.125 288 Y CB -1.078 37.379 38.460 -0.005 0.000 0.975 288 Y HN 0.038 nan 8.280 nan 0.000 0.492 289 G N 0.662 109.126 108.800 -0.560 0.000 2.507 289 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.221 289 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.221 289 G C 1.555 175.898 174.900 -0.928 0.000 1.119 289 G CA 1.237 45.409 45.100 -1.546 0.000 0.751 289 G HN 0.487 nan 8.290 nan 0.000 0.574 290 L N 0.825 121.688 121.223 -0.601 0.000 2.005 290 L HA 0.022 4.362 4.340 -0.001 0.000 0.207 290 L C 2.927 179.467 176.870 -0.550 0.000 1.072 290 L CA 1.524 56.084 54.840 -0.467 0.000 0.744 290 L CB -0.889 40.971 42.059 -0.331 0.000 0.895 290 L HN 0.076 nan 8.230 nan 0.000 0.433 291 V N 0.427 119.885 119.914 -0.760 0.000 2.278 291 V HA -0.370 3.749 4.120 -0.001 0.000 0.251 291 V C 2.494 178.285 176.094 -0.505 0.000 1.062 291 V CA 2.204 64.108 62.300 -0.660 0.000 1.038 291 V CB -0.851 30.528 31.823 -0.739 0.000 0.646 291 V HN 0.580 nan 8.190 nan 0.000 0.447 292 D N -0.221 119.816 120.400 -0.605 0.000 2.095 292 D HA -0.156 4.483 4.640 -0.001 0.000 0.192 292 D C 2.062 178.206 176.300 -0.261 0.000 0.990 292 D CA 1.534 55.278 54.000 -0.427 0.000 0.836 292 D CB -0.039 40.485 40.800 -0.460 0.000 0.979 292 D HN 0.217 nan 8.370 nan 0.000 0.447 293 L N 1.242 122.295 121.223 -0.283 0.000 2.043 293 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 293 L C 2.583 179.359 176.870 -0.156 0.000 1.075 293 L CA 1.615 56.335 54.840 -0.200 0.000 0.752 293 L CB -1.492 40.377 42.059 -0.316 0.000 0.891 293 L HN 0.008 nan 8.230 nan 0.000 0.432 294 A N -0.887 121.823 122.820 -0.183 0.000 1.877 294 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 294 A C 2.519 180.038 177.584 -0.110 0.000 1.186 294 A CA 1.559 53.522 52.037 -0.125 0.000 0.620 294 A CB -0.535 18.385 19.000 -0.133 0.000 0.822 294 A HN 0.314 nan 8.150 nan 0.000 0.443 295 R N -0.259 120.153 120.500 -0.147 0.000 2.117 295 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 295 R C 1.886 178.140 176.300 -0.076 0.000 1.143 295 R CA 1.956 57.986 56.100 -0.118 0.000 0.968 295 R CB -0.185 30.025 30.300 -0.150 0.000 0.863 295 R HN 0.538 nan 8.270 nan 0.000 0.444 296 K N -1.902 118.457 120.400 -0.069 0.000 2.365 296 K HA 0.082 4.401 4.320 -0.001 0.000 0.197 296 K C 1.155 177.743 176.600 -0.021 0.000 1.042 296 K CA 0.691 56.959 56.287 -0.033 0.000 0.987 296 K CB 0.680 33.172 32.500 -0.013 0.000 0.779 296 K HN 0.426 nan 8.250 nan 0.000 0.484 297 G N 1.798 110.579 108.800 -0.030 0.000 2.259 297 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 297 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 297 G C -0.373 174.523 174.900 -0.007 0.000 1.001 297 G CA -0.283 44.809 45.100 -0.014 0.000 0.627 297 G HN 0.398 nan 8.290 nan 0.000 0.501 298 E N 1.159 121.353 120.200 -0.010 0.000 1.858 298 E HA 0.618 4.967 4.350 -0.001 0.000 0.278 298 E C 0.933 177.510 176.600 -0.038 0.000 1.172 298 E CA 0.380 56.780 56.400 0.000 0.000 1.127 298 E CB 0.061 29.777 29.700 0.027 0.000 1.084 298 E HN 0.531 nan 8.360 nan 0.000 0.455 299 L N 0.144 121.360 121.223 -0.011 0.000 2.579 299 L HA 0.103 4.443 4.340 -0.001 0.000 0.301 299 L C 0.842 177.733 176.870 0.036 0.000 1.133 299 L CA 0.269 55.107 54.840 -0.004 0.000 1.545 299 L CB -0.256 41.780 42.059 -0.039 0.000 2.643 299 L HN 0.644 nan 8.230 nan 0.000 0.517 300 G N 0.896 109.715 108.800 0.031 0.000 2.610 300 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.304 300 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.304 300 G C 0.011 174.945 174.900 0.056 0.000 1.309 300 G CA 0.159 45.288 45.100 0.048 0.000 0.906 300 G HN 0.170 nan 8.290 nan 0.000 0.521 301 E N 0.455 120.694 120.200 0.065 0.000 2.001 301 E HA -0.007 4.342 4.350 -0.001 0.000 0.193 301 E C 0.745 177.415 176.600 0.116 0.000 0.994 301 E CA 1.129 57.571 56.400 0.070 0.000 0.815 301 E CB -0.015 29.719 29.700 0.056 0.000 0.770 301 E HN 0.453 nan 8.360 nan 0.000 0.453 302 K N 1.388 121.882 120.400 0.157 0.000 2.262 302 K HA 0.395 4.715 4.320 -0.001 0.000 0.282 302 K C -0.616 176.229 176.600 0.409 0.000 1.066 302 K CA 0.052 56.504 56.287 0.276 0.000 0.901 302 K CB 1.047 33.651 32.500 0.175 0.000 1.089 302 K HN 0.072 nan 8.250 nan 0.000 0.476 303 I N 3.690 124.552 120.570 0.487 0.000 2.498 303 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 303 I C -0.869 175.525 176.117 0.460 0.000 1.032 303 I CA -1.009 60.531 61.300 0.400 0.000 1.073 303 I CB 1.724 39.854 38.000 0.217 0.000 1.251 303 I HN 0.399 nan 8.210 nan 0.000 0.426 304 L N 6.422 127.694 121.223 0.081 0.000 2.305 304 L HA 0.520 4.859 4.340 -0.001 0.000 0.284 304 L C -1.562 175.303 176.870 -0.009 0.000 1.013 304 L CA -0.502 54.205 54.840 -0.222 0.000 0.819 304 L CB 1.660 42.856 42.059 -1.439 0.000 1.227 304 L HN 0.530 nan 8.230 nan 0.000 0.417 305 F N 6.165 126.105 119.950 -0.016 0.000 2.404 305 F HA 0.469 4.996 4.527 -0.002 0.000 0.339 305 F C -0.072 175.719 175.800 -0.015 0.000 1.105 305 F CA -0.696 57.305 58.000 0.002 0.000 1.087 305 F CB 1.029 40.048 39.000 0.032 0.000 1.143 305 F HN 0.345 nan 8.300 nan 0.000 0.491 306 I N 6.768 126.846 120.570 -0.821 0.000 2.317 306 I HA 0.046 4.216 4.170 -0.001 0.000 0.286 306 I C -0.050 175.583 176.117 -0.807 0.000 1.119 306 I CA -0.554 60.390 61.300 -0.593 0.000 1.228 306 I CB -0.312 37.489 38.000 -0.332 0.000 1.476 306 I HN 0.518 nan 8.210 nan 0.000 0.514 307 H N 5.735 124.403 119.070 -0.670 0.000 3.659 307 H HA -0.064 4.491 4.556 -0.001 0.000 0.209 307 H C 1.397 176.621 175.328 -0.173 0.000 0.999 307 H CA 0.349 56.218 56.048 -0.298 0.000 1.398 307 H CB 0.191 29.957 29.762 0.008 0.000 1.608 307 H HN 0.683 nan 8.280 nan 0.000 0.589 308 T N 1.260 115.831 114.554 0.029 0.000 3.026 308 T HA 0.016 4.365 4.350 -0.001 0.000 0.271 308 T C 1.441 176.235 174.700 0.156 0.000 1.149 308 T CA 0.768 62.901 62.100 0.054 0.000 1.088 308 T CB -0.119 68.739 68.868 -0.015 0.000 0.857 308 T HN 0.833 nan 8.240 nan 0.000 0.551 309 G N 1.109 110.160 108.800 0.418 0.000 2.603 309 G HA2 0.227 4.187 3.960 -0.001 0.000 0.245 309 G HA3 0.227 4.187 3.960 -0.001 0.000 0.245 309 G C 0.737 175.795 174.900 0.264 0.000 1.195 309 G CA 0.392 45.620 45.100 0.214 0.000 0.953 309 G HN 1.723 nan 8.290 nan 0.000 0.566 310 G N -0.976 107.893 108.800 0.115 0.000 2.273 310 G HA2 0.011 3.970 3.960 -0.001 0.000 0.280 310 G HA3 0.011 3.970 3.960 -0.001 0.000 0.280 310 G C 1.241 176.243 174.900 0.172 0.000 1.047 310 G CA 1.179 46.332 45.100 0.089 0.000 0.869 310 G HN 2.170 nan 8.290 nan 0.000 0.502 311 I N 0.772 121.446 120.570 0.173 0.000 2.118 311 I HA -0.182 3.987 4.170 -0.001 0.000 0.241 311 I C 2.498 178.800 176.117 0.308 0.000 1.070 311 I CA 2.841 64.283 61.300 0.237 0.000 1.327 311 I CB -0.655 37.462 38.000 0.196 0.000 1.034 311 I HN 0.270 nan 8.210 nan 0.000 0.405 312 S N 0.783 116.587 115.700 0.172 0.000 2.428 312 S HA -0.234 4.235 4.470 -0.001 0.000 0.240 312 S C 1.985 176.790 174.600 0.341 0.000 1.036 312 S CA 1.277 59.573 58.200 0.160 0.000 1.009 312 S CB -1.334 61.824 63.200 -0.069 0.000 0.803 312 S HN 0.795 nan 8.310 nan 0.000 0.486 313 G N 0.258 109.258 108.800 0.333 0.000 2.498 313 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.219 313 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.219 313 G C 1.274 176.430 174.900 0.426 0.000 1.119 313 G CA 1.249 46.609 45.100 0.434 0.000 0.766 313 G HN 0.508 nan 8.290 nan 0.000 0.552 314 T N 0.417 115.166 114.554 0.325 0.000 3.043 314 T HA 0.096 4.446 4.350 -0.001 0.000 0.263 314 T C 1.752 176.467 174.700 0.025 0.000 1.094 314 T CA 0.315 62.489 62.100 0.124 0.000 1.127 314 T CB -0.162 68.678 68.868 -0.045 0.000 0.905 314 T HN 0.279 nan 8.240 nan 0.000 0.490 315 F N 0.030 120.041 119.950 0.103 0.000 2.387 315 F HA 0.161 4.687 4.527 -0.001 0.000 0.294 315 F C 2.346 178.187 175.800 0.068 0.000 1.093 315 F CA 0.338 58.371 58.000 0.056 0.000 1.420 315 F CB -0.411 38.593 39.000 0.006 0.000 1.086 315 F HN 0.149 nan 8.300 nan 0.000 0.531 316 H N 0.008 119.155 119.070 0.128 0.000 2.300 316 H HA -0.100 4.455 4.556 -0.001 0.000 0.302 316 H C 0.784 175.951 175.328 -0.267 0.000 1.049 316 H CA 1.482 57.432 56.048 -0.162 0.000 1.254 316 H CB -1.008 28.518 29.762 -0.393 0.000 1.396 316 H HN 0.160 nan 8.280 nan 0.000 0.518 317 Y N 0.948 121.349 120.300 0.169 0.000 2.685 317 Y HA 0.142 4.691 4.550 -0.001 0.000 0.365 317 Y C 1.966 177.876 175.900 0.017 0.000 1.113 317 Y CA 0.127 58.243 58.100 0.025 0.000 1.470 317 Y CB -0.595 37.861 38.460 -0.007 0.000 1.361 317 Y HN 0.265 nan 8.280 nan 0.000 0.490 318 G N 0.501 109.353 108.800 0.087 0.000 2.454 318 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.214 318 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.214 318 G C 1.134 176.045 174.900 0.019 0.000 1.217 318 G CA 0.980 46.100 45.100 0.034 0.000 0.799 318 G HN 0.354 nan 8.290 nan 0.000 0.538 319 D N 0.338 120.747 120.400 0.015 0.000 2.158 319 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 319 D C 2.224 178.529 176.300 0.010 0.000 0.995 319 D CA 1.323 55.327 54.000 0.007 0.000 0.846 319 D CB -0.045 40.759 40.800 0.006 0.000 0.941 319 D HN 0.234 nan 8.370 nan 0.000 0.456 320 K N 0.457 120.873 120.400 0.028 0.000 2.281 320 K HA -0.047 4.273 4.320 -0.001 0.000 0.203 320 K C 1.516 178.122 176.600 0.009 0.000 1.046 320 K CA 0.902 57.207 56.287 0.030 0.000 0.938 320 K CB -0.216 32.335 32.500 0.084 0.000 0.737 320 K HN 0.229 nan 8.250 nan 0.000 0.458 321 L N -0.401 120.830 121.223 0.013 0.000 2.416 321 L HA 0.074 4.414 4.340 -0.001 0.000 0.216 321 L C 1.793 178.650 176.870 -0.020 0.000 1.098 321 L CA 0.156 54.988 54.840 -0.013 0.000 0.840 321 L CB -0.060 41.994 42.059 -0.008 0.000 0.981 321 L HN 0.086 nan 8.230 nan 0.000 0.462 322 L N -0.699 120.516 121.223 -0.013 0.000 2.179 322 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 322 L C 2.767 179.627 176.870 -0.016 0.000 1.096 322 L CA 1.190 56.021 54.840 -0.016 0.000 0.779 322 L CB -0.358 41.694 42.059 -0.012 0.000 0.922 322 L HN 0.302 nan 8.230 nan 0.000 0.443 323 S N -0.328 115.363 115.700 -0.015 0.000 2.406 323 S HA -0.083 4.386 4.470 -0.001 0.000 0.228 323 S C 1.725 176.311 174.600 -0.024 0.000 1.020 323 S CA 0.688 58.878 58.200 -0.017 0.000 0.965 323 S CB -0.323 62.868 63.200 -0.015 0.000 0.798 323 S HN 0.217 nan 8.310 nan 0.000 0.488 324 L N 0.685 121.889 121.223 -0.032 0.000 2.509 324 L HA 0.396 4.735 4.340 -0.001 0.000 0.222 324 L C 0.707 177.553 176.870 -0.039 0.000 1.123 324 L CA 0.495 55.309 54.840 -0.043 0.000 0.856 324 L CB -0.476 41.544 42.059 -0.065 0.000 0.985 324 L HN 0.304 nan 8.230 nan 0.000 0.456 325 L N 0.000 121.204 121.223 -0.031 0.000 2.949 325 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 325 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 325 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502