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 1u5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLRAAGPGW LFCPADAPEA FAAAAAAADV VILDLEDGVA AAQKPAARNA DATA SEQUENCE LRDTPLDPER TVVRINAGGT ADQARDLEAL AGTAYTTVML PKAESAAQVI DATA SEQUENCE ELAPRDVIAL VETARGAVCA AEIAAADPTV GMMWGAEDLI ATLGGSSSRR DATA SEQUENCE ADGAYRDVAR HVRSTILLAA SAFGRLALDA VHLDILDVEG LQEEARDAAA DATA SEQUENCE VGFDVTVCIH PSQIPVVRKA YAA 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 N N 1.568 120.281 118.700 0.023 0.000 3.228 2 N HA 0.390 5.132 4.740 0.003 0.000 0.289 2 N C 0.221 175.760 175.510 0.048 0.000 1.419 2 N CA 0.029 53.098 53.050 0.033 0.000 1.088 2 N CB 0.260 38.761 38.487 0.022 0.000 1.357 2 N HN 0.623 nan 8.380 nan 0.000 0.504 3 L N 0.168 121.438 121.223 0.078 0.000 2.083 3 L HA -0.057 4.284 4.340 0.003 0.000 0.209 3 L C 2.458 179.428 176.870 0.167 0.000 1.083 3 L CA 0.758 55.684 54.840 0.144 0.000 0.752 3 L CB -0.088 42.106 42.059 0.226 0.000 0.899 3 L HN 0.290 nan 8.230 nan 0.000 0.433 4 R N 0.317 120.886 120.500 0.115 0.000 2.148 4 R HA -0.086 4.256 4.340 0.003 0.000 0.227 4 R C 2.137 178.483 176.300 0.077 0.000 1.103 4 R CA 1.356 57.512 56.100 0.093 0.000 0.983 4 R CB -0.400 29.939 30.300 0.066 0.000 0.874 4 R HN 0.346 nan 8.270 nan 0.000 0.451 5 A N 0.555 123.412 122.820 0.061 0.000 1.969 5 A HA 0.144 4.466 4.320 0.003 0.000 0.218 5 A C 1.212 178.823 177.584 0.045 0.000 1.169 5 A CA 0.990 53.054 52.037 0.044 0.000 0.635 5 A CB -0.315 18.703 19.000 0.029 0.000 0.810 5 A HN 0.336 nan 8.150 nan 0.000 0.445 6 A N -0.336 122.518 122.820 0.055 0.000 2.332 6 A HA 0.531 4.852 4.320 0.003 0.000 0.258 6 A C 1.026 178.663 177.584 0.088 0.000 1.087 6 A CA 0.036 52.099 52.037 0.043 0.000 0.802 6 A CB -0.380 18.618 19.000 -0.004 0.000 1.042 6 A HN 0.827 nan 8.150 nan 0.000 0.489 7 G N -0.169 108.667 108.800 0.060 0.000 2.683 7 G HA2 0.399 4.361 3.960 0.003 0.000 0.260 7 G HA3 0.399 4.361 3.960 0.003 0.000 0.260 7 G C -1.368 173.590 174.900 0.096 0.000 1.238 7 G CA -0.322 44.812 45.100 0.057 0.000 0.934 7 G HN 0.536 nan 8.290 nan 0.000 0.534 8 P HA 0.081 nan 4.420 nan 0.000 0.241 8 P C 0.816 178.036 177.300 -0.132 0.000 1.191 8 P CA 0.583 63.513 63.100 -0.284 0.000 0.771 8 P CB 0.373 31.562 31.700 -0.851 0.000 0.929 9 G N 0.513 109.347 108.800 0.057 0.000 2.546 9 G HA2 0.308 4.270 3.960 0.003 0.000 0.320 9 G HA3 0.308 4.270 3.960 0.003 0.000 0.320 9 G C -1.089 173.966 174.900 0.258 0.000 0.984 9 G CA -0.298 44.865 45.100 0.104 0.000 1.183 9 G HN -0.030 nan 8.290 nan 0.000 0.443 10 W N 1.611 122.828 121.300 -0.137 0.000 2.449 10 W HA 0.666 5.327 4.660 0.002 0.000 0.331 10 W C -0.403 176.020 176.519 -0.160 0.000 1.119 10 W CA -1.287 55.959 57.345 -0.164 0.000 1.240 10 W CB 1.735 31.070 29.460 -0.209 0.000 1.251 10 W HN 0.287 nan 8.180 nan 0.000 0.576 11 L N 3.235 124.458 121.223 0.000 0.000 2.439 11 L HA 0.552 4.894 4.340 0.003 0.000 0.270 11 L C -1.307 175.531 176.870 -0.053 0.000 0.972 11 L CA -0.968 53.867 54.840 -0.007 0.000 0.836 11 L CB 0.597 42.656 42.059 -0.000 0.000 1.255 11 L HN 0.182 nan 8.230 nan 0.000 0.404 12 F N 4.151 124.113 119.950 0.020 0.000 2.471 12 F HA 0.407 4.936 4.527 0.003 0.000 0.353 12 F C 0.611 176.399 175.800 -0.021 0.000 1.113 12 F CA 0.431 58.428 58.000 -0.006 0.000 1.262 12 F CB 0.942 39.947 39.000 0.007 0.000 1.146 12 F HN 0.583 nan 8.300 nan 0.000 0.578 13 C N 6.776 126.178 119.300 0.170 0.000 2.505 13 C HA 0.506 4.967 4.460 0.003 0.000 0.342 13 C C -2.626 172.431 174.990 0.111 0.000 1.121 13 C CA -2.241 56.839 59.018 0.104 0.000 1.306 13 C CB 0.705 28.463 27.740 0.030 0.000 1.897 13 C HN 0.515 nan 8.230 nan 0.000 0.446 14 P HA 0.144 nan 4.420 nan 0.000 0.264 14 P C 0.214 177.638 177.300 0.206 0.000 1.193 14 P CA 0.505 63.676 63.100 0.118 0.000 0.763 14 P CB 0.721 32.472 31.700 0.085 0.000 0.810 15 A N 3.543 126.466 122.820 0.171 0.000 2.167 15 A HA -0.104 4.218 4.320 0.003 0.000 0.214 15 A C 1.382 179.151 177.584 0.310 0.000 1.151 15 A CA 0.981 53.190 52.037 0.285 0.000 0.735 15 A CB -0.814 18.269 19.000 0.137 0.000 0.802 15 A HN 0.580 nan 8.150 nan 0.000 0.467 16 D N -0.172 120.326 120.400 0.163 0.000 2.338 16 D HA 0.221 4.863 4.640 0.003 0.000 0.239 16 D C 0.457 176.770 176.300 0.023 0.000 1.095 16 D CA 0.805 54.853 54.000 0.080 0.000 0.888 16 D CB -0.202 40.626 40.800 0.047 0.000 0.899 16 D HN 0.255 nan 8.370 nan 0.000 0.525 17 A N 1.347 124.190 122.820 0.038 0.000 3.248 17 A HA 0.389 4.710 4.320 0.003 0.000 0.315 17 A C -1.752 175.601 177.584 -0.384 0.000 0.974 17 A CA -0.979 51.016 52.037 -0.071 0.000 0.939 17 A CB 0.958 19.978 19.000 0.033 0.000 1.061 17 A HN -0.030 nan 8.150 nan 0.000 0.481 18 P HA -0.187 nan 4.420 nan 0.000 0.222 18 P C 1.159 178.009 177.300 -0.750 0.000 1.147 18 P CA 1.147 63.312 63.100 -1.558 0.000 0.790 18 P CB 0.219 31.390 31.700 -0.882 0.000 0.780 19 E N 0.627 120.604 120.200 -0.372 0.000 2.409 19 E HA -0.096 4.256 4.350 0.003 0.000 0.198 19 E C 1.431 177.968 176.600 -0.104 0.000 1.024 19 E CA 1.227 57.519 56.400 -0.180 0.000 0.861 19 E CB -0.675 28.954 29.700 -0.117 0.000 0.788 19 E HN 0.201 nan 8.360 nan 0.000 0.521 20 A N 0.022 122.787 122.820 -0.092 0.000 2.303 20 A HA 0.215 4.536 4.320 0.003 0.000 0.217 20 A C 1.447 179.139 177.584 0.180 0.000 1.205 20 A CA -0.355 51.705 52.037 0.038 0.000 0.875 20 A CB -0.299 18.735 19.000 0.058 0.000 0.910 20 A HN 0.095 nan 8.150 nan 0.000 0.501 21 F N 0.698 120.641 119.950 -0.011 0.000 2.102 21 F HA -0.124 4.404 4.527 0.002 0.000 0.298 21 F C 2.760 178.550 175.800 -0.018 0.000 1.105 21 F CA 0.584 58.576 58.000 -0.013 0.000 1.239 21 F CB -1.336 37.664 39.000 -0.000 0.000 0.991 21 F HN 0.303 nan 8.300 nan 0.000 0.474 22 A N 0.020 122.946 122.820 0.177 0.000 1.902 22 A HA -0.038 4.284 4.320 0.003 0.000 0.217 22 A C 2.476 180.091 177.584 0.051 0.000 1.181 22 A CA 1.959 54.049 52.037 0.088 0.000 0.623 22 A CB -1.170 17.861 19.000 0.052 0.000 0.818 22 A HN 0.291 nan 8.150 nan 0.000 0.443 23 A N -0.243 122.604 122.820 0.045 0.000 1.898 23 A HA 0.237 4.558 4.320 0.003 0.000 0.216 23 A C 2.498 180.087 177.584 0.009 0.000 1.181 23 A CA 1.837 53.884 52.037 0.018 0.000 0.620 23 A CB -0.990 18.014 19.000 0.007 0.000 0.819 23 A HN 1.027 nan 8.150 nan 0.000 0.442 24 A N 0.102 122.935 122.820 0.023 0.000 1.883 24 A HA 0.078 4.400 4.320 0.003 0.000 0.217 24 A C 2.490 180.057 177.584 -0.028 0.000 1.186 24 A CA 2.305 54.341 52.037 -0.003 0.000 0.624 24 A CB -1.046 17.962 19.000 0.013 0.000 0.822 24 A HN 1.100 nan 8.150 nan 0.000 0.444 25 A N -0.728 122.080 122.820 -0.021 0.000 2.015 25 A HA 0.269 4.591 4.320 0.003 0.000 0.219 25 A C 2.347 179.910 177.584 -0.036 0.000 1.163 25 A CA 1.821 53.831 52.037 -0.045 0.000 0.646 25 A CB -0.669 18.313 19.000 -0.029 0.000 0.806 25 A HN 1.034 nan 8.150 nan 0.000 0.448 26 A N -0.706 122.105 122.820 -0.017 0.000 2.021 26 A HA 0.444 4.766 4.320 0.003 0.000 0.216 26 A C 2.282 179.858 177.584 -0.015 0.000 1.163 26 A CA 1.272 53.301 52.037 -0.013 0.000 0.676 26 A CB -0.540 18.458 19.000 -0.004 0.000 0.818 26 A HN 0.852 nan 8.150 nan 0.000 0.453 27 A N -0.519 122.291 122.820 -0.016 0.000 2.016 27 A HA 0.563 4.884 4.320 0.003 0.000 0.217 27 A C 1.332 178.907 177.584 -0.015 0.000 1.162 27 A CA 1.136 53.166 52.037 -0.012 0.000 0.662 27 A CB -0.428 18.563 19.000 -0.015 0.000 0.812 27 A HN 0.939 nan 8.150 nan 0.000 0.450 28 A N -0.808 121.991 122.820 -0.035 0.000 2.330 28 A HA 0.546 4.867 4.320 0.003 0.000 0.329 28 A C 0.166 177.705 177.584 -0.075 0.000 1.135 28 A CA -0.257 51.751 52.037 -0.048 0.000 0.817 28 A CB 0.734 19.689 19.000 -0.074 0.000 1.269 28 A HN 0.140 nan 8.150 nan 0.000 0.469 29 D N -0.452 119.903 120.400 -0.074 0.000 2.123 29 D HA 0.047 4.689 4.640 0.003 0.000 0.200 29 D C 0.165 176.307 176.300 -0.262 0.000 0.976 29 D CA 1.723 55.659 54.000 -0.108 0.000 0.831 29 D CB 0.170 40.956 40.800 -0.023 0.000 0.974 29 D HN 0.205 nan 8.370 nan 0.000 0.469 30 V N 0.880 120.523 119.914 -0.451 0.000 2.888 30 V HA 0.263 4.385 4.120 0.003 0.000 0.309 30 V C -0.324 175.440 176.094 -0.550 0.000 1.114 30 V CA -0.854 61.018 62.300 -0.713 0.000 0.940 30 V CB 3.055 33.870 31.823 -1.679 0.000 1.021 30 V HN -0.257 nan 8.190 nan 0.000 0.426 31 V N 5.081 124.726 119.914 -0.449 0.000 2.435 31 V HA 0.504 4.626 4.120 0.003 0.000 0.290 31 V C -0.219 175.641 176.094 -0.389 0.000 1.030 31 V CA -0.420 61.675 62.300 -0.341 0.000 0.881 31 V CB 1.732 33.398 31.823 -0.263 0.000 0.983 31 V HN 0.684 nan 8.190 nan 0.000 0.445 32 I N 5.982 126.353 120.570 -0.332 0.000 2.291 32 I HA 0.301 4.473 4.170 0.003 0.000 0.290 32 I C -0.163 175.838 176.117 -0.194 0.000 1.050 32 I CA -0.097 61.023 61.300 -0.301 0.000 1.245 32 I CB 0.652 38.383 38.000 -0.449 0.000 1.405 32 I HN 0.361 nan 8.210 nan 0.000 0.478 33 L N 5.672 126.728 121.223 -0.278 0.000 2.360 33 L HA 0.236 4.578 4.340 0.003 0.000 0.276 33 L C -0.024 176.790 176.870 -0.094 0.000 1.121 33 L CA -0.014 54.668 54.840 -0.262 0.000 0.845 33 L CB 0.366 42.141 42.059 -0.474 0.000 1.143 33 L HN 0.523 nan 8.230 nan 0.000 0.452 34 D N 3.081 123.491 120.400 0.016 0.000 2.303 34 D HA 0.316 4.957 4.640 0.003 0.000 0.236 34 D C 0.149 176.476 176.300 0.044 0.000 1.068 34 D CA -0.415 53.634 54.000 0.082 0.000 0.830 34 D CB 1.798 42.686 40.800 0.146 0.000 1.109 34 D HN 0.195 nan 8.370 nan 0.000 0.496 35 L N 3.142 124.387 121.223 0.036 0.000 2.616 35 L HA 0.207 4.548 4.340 0.003 0.000 0.229 35 L C 1.356 178.239 176.870 0.021 0.000 1.110 35 L CA 0.330 55.188 54.840 0.030 0.000 0.884 35 L CB -0.529 41.547 42.059 0.028 0.000 1.115 35 L HN 0.565 nan 8.230 nan 0.000 0.481 36 E N -1.202 119.008 120.200 0.015 0.000 3.388 36 E HA 0.049 4.401 4.350 0.003 0.000 0.402 36 E C 0.728 177.310 176.600 -0.029 0.000 0.387 36 E CA -0.008 56.390 56.400 -0.004 0.000 2.276 36 E CB -0.434 29.266 29.700 -0.000 0.000 2.207 36 E HN -0.063 nan 8.360 nan 0.000 0.469 37 D N -0.287 120.072 120.400 -0.067 0.000 2.312 37 D HA 0.031 4.673 4.640 0.003 0.000 0.211 37 D C 1.771 178.021 176.300 -0.083 0.000 0.964 37 D CA 1.217 55.170 54.000 -0.079 0.000 0.877 37 D CB -0.427 40.311 40.800 -0.104 0.000 0.924 37 D HN 0.516 nan 8.370 nan 0.000 0.515 38 G N -0.120 108.622 108.800 -0.097 0.000 2.559 38 G HA2 -0.021 3.941 3.960 0.003 0.000 0.216 38 G HA3 -0.021 3.941 3.960 0.003 0.000 0.216 38 G C 0.507 175.397 174.900 -0.017 0.000 1.126 38 G CA 0.277 45.339 45.100 -0.064 0.000 0.778 38 G HN 0.157 nan 8.290 nan 0.000 0.543 39 V N 0.534 120.442 119.914 -0.010 0.000 2.483 39 V HA 0.678 4.799 4.120 0.003 0.000 0.297 39 V C 0.412 176.506 176.094 0.000 0.000 1.027 39 V CA -1.291 61.014 62.300 0.007 0.000 0.855 39 V CB 1.227 33.064 31.823 0.023 0.000 0.995 39 V HN 0.351 nan 8.190 nan 0.000 0.424 40 A N 3.608 126.429 122.820 0.001 0.000 2.466 40 A HA 0.595 4.917 4.320 0.003 0.000 0.238 40 A C 1.707 179.292 177.584 0.003 0.000 1.074 40 A CA 0.511 52.547 52.037 -0.001 0.000 0.774 40 A CB 0.302 19.302 19.000 -0.001 0.000 1.015 40 A HN 1.547 nan 8.150 nan 0.000 0.498 41 A N 1.896 124.716 122.820 0.001 0.000 1.929 41 A HA -0.078 4.243 4.320 0.003 0.000 0.221 41 A C 2.343 179.930 177.584 0.006 0.000 1.211 41 A CA 3.037 55.075 52.037 0.003 0.000 0.657 41 A CB -1.139 17.862 19.000 0.002 0.000 0.827 41 A HN 1.869 nan 8.150 nan 0.000 0.462 42 A N -2.386 120.437 122.820 0.005 0.000 2.014 42 A HA -0.039 4.283 4.320 0.003 0.000 0.218 42 A C 1.942 179.531 177.584 0.008 0.000 1.163 42 A CA 1.356 53.396 52.037 0.005 0.000 0.652 42 A CB -0.190 18.812 19.000 0.003 0.000 0.808 42 A HN 0.485 nan 8.150 nan 0.000 0.449 43 Q N -0.342 119.463 119.800 0.009 0.000 2.360 43 Q HA 0.100 4.442 4.340 0.003 0.000 0.202 43 Q C 1.284 177.296 176.000 0.021 0.000 0.915 43 Q CA 0.289 56.100 55.803 0.013 0.000 0.943 43 Q CB 0.182 28.927 28.738 0.013 0.000 1.064 43 Q HN 0.691 nan 8.270 nan 0.000 0.511 44 K N 0.564 120.976 120.400 0.020 0.000 2.026 44 K HA -0.125 4.196 4.320 0.003 0.000 0.208 44 K C -0.794 175.824 176.600 0.029 0.000 1.048 44 K CA 1.223 57.525 56.287 0.025 0.000 0.929 44 K CB -0.792 31.720 32.500 0.020 0.000 0.713 44 K HN 0.076 nan 8.250 nan 0.000 0.439 45 P HA -0.233 nan 4.420 nan 0.000 0.216 45 P C 1.003 178.320 177.300 0.028 0.000 1.154 45 P CA 1.888 65.003 63.100 0.024 0.000 0.865 45 P CB -0.002 31.708 31.700 0.017 0.000 0.789 46 A N -0.410 122.426 122.820 0.025 0.000 1.930 46 A HA -0.034 4.288 4.320 0.003 0.000 0.217 46 A C 2.316 179.926 177.584 0.043 0.000 1.175 46 A CA 1.827 53.880 52.037 0.026 0.000 0.627 46 A CB -1.525 17.485 19.000 0.015 0.000 0.815 46 A HN 0.186 nan 8.150 nan 0.000 0.443 47 A N 0.121 122.974 122.820 0.055 0.000 1.908 47 A HA -0.205 4.117 4.320 0.003 0.000 0.218 47 A C 2.242 179.886 177.584 0.100 0.000 1.181 47 A CA 1.662 53.752 52.037 0.089 0.000 0.627 47 A CB -0.474 18.574 19.000 0.080 0.000 0.818 47 A HN 0.560 nan 8.150 nan 0.000 0.445 48 R N -0.433 120.110 120.500 0.072 0.000 2.092 48 R HA -0.074 4.267 4.340 0.003 0.000 0.231 48 R C 1.761 178.107 176.300 0.076 0.000 1.119 48 R CA 1.285 57.427 56.100 0.071 0.000 0.970 48 R CB -0.310 30.021 30.300 0.052 0.000 0.864 48 R HN 0.538 nan 8.270 nan 0.000 0.440 49 N N 0.961 119.698 118.700 0.061 0.000 2.142 49 N HA -0.102 4.639 4.740 0.003 0.000 0.186 49 N C 1.708 177.262 175.510 0.074 0.000 1.023 49 N CA 1.397 54.480 53.050 0.054 0.000 0.852 49 N CB -0.281 38.226 38.487 0.033 0.000 0.998 49 N HN 0.185 nan 8.380 nan 0.000 0.424 50 A N 1.271 124.144 122.820 0.088 0.000 1.933 50 A HA -0.087 4.235 4.320 0.003 0.000 0.218 50 A C 2.277 180.010 177.584 0.249 0.000 1.175 50 A CA 0.886 52.994 52.037 0.118 0.000 0.628 50 A CB -0.718 18.333 19.000 0.084 0.000 0.814 50 A HN 0.215 nan 8.150 nan 0.000 0.444 51 L N -0.182 121.185 121.223 0.240 0.000 2.042 51 L HA -0.182 4.159 4.340 0.003 0.000 0.210 51 L C 2.535 179.538 176.870 0.221 0.000 1.076 51 L CA 2.075 57.066 54.840 0.251 0.000 0.749 51 L CB -0.334 41.828 42.059 0.172 0.000 0.893 51 L HN 0.385 nan 8.230 nan 0.000 0.432 52 R N -0.345 120.239 120.500 0.140 0.000 2.075 52 R HA -0.052 4.289 4.340 0.003 0.000 0.226 52 R C 1.692 178.033 176.300 0.069 0.000 1.114 52 R CA 1.516 57.666 56.100 0.083 0.000 0.972 52 R CB -0.516 29.816 30.300 0.052 0.000 0.869 52 R HN 0.576 nan 8.270 nan 0.000 0.437 53 D N -0.533 119.913 120.400 0.077 0.000 2.354 53 D HA -0.022 4.620 4.640 0.003 0.000 0.209 53 D C 0.047 176.386 176.300 0.064 0.000 1.015 53 D CA 0.565 54.595 54.000 0.050 0.000 0.867 53 D CB 0.373 41.188 40.800 0.025 0.000 0.933 53 D HN -0.004 nan 8.370 nan 0.000 0.520 54 T N 3.549 118.179 114.554 0.127 0.000 3.250 54 T HA 0.283 4.634 4.350 0.003 0.000 0.391 54 T C -2.549 172.312 174.700 0.269 0.000 1.502 54 T CA -1.160 61.040 62.100 0.168 0.000 1.320 54 T CB 1.832 70.778 68.868 0.130 0.000 1.102 54 T HN 0.042 nan 8.240 nan 0.000 0.610 55 P HA 0.443 nan 4.420 nan 0.000 0.278 55 P C -0.817 176.572 177.300 0.149 0.000 1.238 55 P CA -0.672 62.505 63.100 0.127 0.000 0.794 55 P CB 1.035 32.736 31.700 0.002 0.000 0.955 56 L N 1.648 122.986 121.223 0.191 0.000 2.286 56 L HA 0.383 4.725 4.340 0.003 0.000 0.265 56 L C 0.364 177.299 176.870 0.108 0.000 1.012 56 L CA -0.744 54.171 54.840 0.126 0.000 0.818 56 L CB 0.620 42.717 42.059 0.063 0.000 1.337 56 L HN 0.363 nan 8.230 nan 0.000 0.438 57 D N 2.933 123.361 120.400 0.046 0.000 2.451 57 D HA 0.027 4.669 4.640 0.003 0.000 0.254 57 D C -1.673 174.660 176.300 0.054 0.000 1.204 57 D CA -1.082 52.929 54.000 0.020 0.000 0.896 57 D CB 1.140 41.933 40.800 -0.012 0.000 1.136 57 D HN 0.235 nan 8.370 nan 0.000 0.499 58 P HA -0.078 nan 4.420 nan 0.000 0.229 58 P C 0.605 177.927 177.300 0.036 0.000 1.160 58 P CA 0.640 63.804 63.100 0.108 0.000 0.777 58 P CB 0.407 32.113 31.700 0.010 0.000 0.814 59 E N -0.060 120.136 120.200 -0.008 0.000 2.418 59 E HA -0.041 4.311 4.350 0.003 0.000 0.197 59 E C 1.119 177.672 176.600 -0.079 0.000 1.026 59 E CA 0.647 57.028 56.400 -0.031 0.000 0.862 59 E CB 0.054 29.737 29.700 -0.028 0.000 0.799 59 E HN 0.274 nan 8.360 nan 0.000 0.518 60 R N 0.230 120.667 120.500 -0.105 0.000 2.590 60 R HA 0.227 4.569 4.340 0.003 0.000 0.410 60 R C -0.322 175.812 176.300 -0.276 0.000 1.010 60 R CA 0.062 56.043 56.100 -0.200 0.000 1.155 60 R CB 1.003 31.210 30.300 -0.154 0.000 1.455 60 R HN -0.101 nan 8.270 nan 0.000 0.567 61 T N 0.745 115.160 114.554 -0.233 0.000 2.921 61 T HA 0.451 4.802 4.350 0.003 0.000 0.297 61 T C -0.353 174.141 174.700 -0.343 0.000 1.013 61 T CA -0.626 61.287 62.100 -0.313 0.000 0.990 61 T CB 2.622 71.353 68.868 -0.229 0.000 1.023 61 T HN 0.011 nan 8.240 nan 0.000 0.447 62 V N 0.311 119.984 119.914 -0.402 0.000 2.960 62 V HA 0.957 5.078 4.120 0.003 0.000 0.315 62 V C -0.848 175.047 176.094 -0.332 0.000 1.087 62 V CA -0.932 61.185 62.300 -0.304 0.000 0.982 62 V CB 1.993 33.707 31.823 -0.181 0.000 1.039 62 V HN 0.613 nan 8.190 nan 0.000 0.437 63 V N 2.835 122.604 119.914 -0.243 0.000 2.409 63 V HA 0.524 4.646 4.120 0.003 0.000 0.291 63 V C 0.239 176.294 176.094 -0.065 0.000 1.020 63 V CA -0.567 61.612 62.300 -0.203 0.000 0.848 63 V CB 1.299 33.003 31.823 -0.199 0.000 0.990 63 V HN 1.005 nan 8.190 nan 0.000 0.430 64 R N 5.593 126.087 120.500 -0.010 0.000 2.242 64 R HA 0.453 4.795 4.340 0.003 0.000 0.334 64 R C 0.165 176.491 176.300 0.045 0.000 1.071 64 R CA -0.269 55.871 56.100 0.067 0.000 0.922 64 R CB 0.313 30.729 30.300 0.194 0.000 1.023 64 R HN 0.837 nan 8.270 nan 0.000 0.458 65 I N 0.543 121.135 120.570 0.037 0.000 3.468 65 I HA 0.329 4.501 4.170 0.003 0.000 0.299 65 I C -0.034 176.102 176.117 0.033 0.000 1.141 65 I CA -1.013 60.305 61.300 0.031 0.000 0.950 65 I CB 0.659 38.675 38.000 0.027 0.000 1.522 65 I HN 0.458 nan 8.210 nan 0.000 0.699 66 N N 0.457 119.173 118.700 0.026 0.000 2.448 66 N HA 0.451 5.192 4.740 0.003 0.000 0.274 66 N C -0.490 175.033 175.510 0.021 0.000 1.239 66 N CA -0.418 52.645 53.050 0.021 0.000 0.982 66 N CB 1.497 39.994 38.487 0.017 0.000 1.199 66 N HN 0.797 nan 8.380 nan 0.000 0.576 67 A N -0.271 122.560 122.820 0.018 0.000 2.351 67 A HA 0.463 4.785 4.320 0.003 0.000 0.257 67 A C 0.800 178.393 177.584 0.016 0.000 1.087 67 A CA -0.233 51.815 52.037 0.018 0.000 0.798 67 A CB -0.385 18.623 19.000 0.015 0.000 1.033 67 A HN 0.612 nan 8.150 nan 0.000 0.488 68 G N -0.497 108.313 108.800 0.016 0.000 2.187 68 G HA2 0.451 4.413 3.960 0.003 0.000 0.239 68 G HA3 0.451 4.413 3.960 0.003 0.000 0.239 68 G C 1.320 176.227 174.900 0.011 0.000 1.200 68 G CA 0.552 45.661 45.100 0.014 0.000 0.888 68 G HN 2.395 nan 8.290 nan 0.000 0.482 69 G N 1.234 110.040 108.800 0.010 0.000 2.184 69 G HA2 -0.191 3.771 3.960 0.003 0.000 0.264 69 G HA3 -0.191 3.771 3.960 0.003 0.000 0.264 69 G C 0.782 175.687 174.900 0.009 0.000 0.975 69 G CA 1.404 46.509 45.100 0.009 0.000 0.642 69 G HN 1.952 nan 8.290 nan 0.000 0.536 70 T N -2.104 112.456 114.554 0.010 0.000 2.913 70 T HA 0.744 5.096 4.350 0.003 0.000 0.287 70 T C 1.628 176.334 174.700 0.010 0.000 1.008 70 T CA 0.412 62.518 62.100 0.009 0.000 1.067 70 T CB 1.856 70.730 68.868 0.010 0.000 0.996 70 T HN 1.340 nan 8.240 nan 0.000 0.513 71 A N 1.546 124.371 122.820 0.009 0.000 1.933 71 A HA -0.070 4.252 4.320 0.003 0.000 0.218 71 A C 2.056 179.647 177.584 0.012 0.000 1.175 71 A CA 1.461 53.504 52.037 0.010 0.000 0.628 71 A CB -0.920 18.086 19.000 0.009 0.000 0.814 71 A HN 0.922 nan 8.150 nan 0.000 0.444 72 D N -0.740 119.667 120.400 0.012 0.000 2.133 72 D HA -0.204 4.437 4.640 0.003 0.000 0.195 72 D C 2.032 178.342 176.300 0.017 0.000 0.997 72 D CA 1.595 55.603 54.000 0.014 0.000 0.840 72 D CB -0.331 40.477 40.800 0.013 0.000 0.947 72 D HN 0.683 nan 8.370 nan 0.000 0.452 73 Q N 0.138 119.948 119.800 0.016 0.000 2.084 73 Q HA -0.146 4.195 4.340 0.003 0.000 0.202 73 Q C 2.037 178.048 176.000 0.019 0.000 0.978 73 Q CA 1.508 57.322 55.803 0.018 0.000 0.844 73 Q CB -0.015 28.733 28.738 0.017 0.000 0.898 73 Q HN 0.206 nan 8.270 nan 0.000 0.426 74 A N 0.880 123.710 122.820 0.016 0.000 1.930 74 A HA -0.157 4.165 4.320 0.003 0.000 0.217 74 A C 2.006 179.601 177.584 0.018 0.000 1.175 74 A CA 1.073 53.120 52.037 0.016 0.000 0.627 74 A CB -0.344 18.663 19.000 0.013 0.000 0.815 74 A HN 0.236 nan 8.150 nan 0.000 0.443 75 R N 0.354 120.865 120.500 0.018 0.000 2.092 75 R HA -0.082 4.260 4.340 0.003 0.000 0.231 75 R C 1.328 177.643 176.300 0.025 0.000 1.119 75 R CA 1.391 57.504 56.100 0.020 0.000 0.970 75 R CB -0.862 29.450 30.300 0.019 0.000 0.864 75 R HN 0.534 nan 8.270 nan 0.000 0.440 76 D N 0.799 121.215 120.400 0.026 0.000 2.117 76 D HA -0.084 4.558 4.640 0.003 0.000 0.198 76 D C 2.102 178.423 176.300 0.035 0.000 0.982 76 D CA 0.821 54.840 54.000 0.032 0.000 0.828 76 D CB -0.130 40.687 40.800 0.029 0.000 0.967 76 D HN 0.165 nan 8.370 nan 0.000 0.464 77 L N 0.717 121.958 121.223 0.030 0.000 2.156 77 L HA -0.098 4.243 4.340 0.003 0.000 0.208 77 L C 2.293 179.181 176.870 0.030 0.000 1.095 77 L CA 0.918 55.777 54.840 0.031 0.000 0.770 77 L CB -0.330 41.744 42.059 0.025 0.000 0.914 77 L HN -0.009 nan 8.230 nan 0.000 0.439 78 E N 0.503 120.719 120.200 0.026 0.000 2.051 78 E HA -0.227 4.125 4.350 0.003 0.000 0.192 78 E C 2.328 178.945 176.600 0.029 0.000 0.991 78 E CA 1.284 57.698 56.400 0.024 0.000 0.799 78 E CB -0.186 29.526 29.700 0.020 0.000 0.748 78 E HN 0.491 nan 8.360 nan 0.000 0.449 79 A N 0.897 123.739 122.820 0.036 0.000 1.933 79 A HA -0.148 4.173 4.320 0.003 0.000 0.218 79 A C 2.107 179.726 177.584 0.058 0.000 1.175 79 A CA 0.903 52.967 52.037 0.046 0.000 0.628 79 A CB -0.397 18.635 19.000 0.053 0.000 0.814 79 A HN 0.158 nan 8.150 nan 0.000 0.444 80 L N -0.468 120.793 121.223 0.064 0.000 2.201 80 L HA -0.025 4.316 4.340 0.003 0.000 0.212 80 L C 2.738 179.639 176.870 0.052 0.000 1.105 80 L CA 1.478 56.369 54.840 0.085 0.000 0.775 80 L CB -0.615 41.495 42.059 0.084 0.000 0.913 80 L HN 0.380 nan 8.230 nan 0.000 0.440 81 A N -0.703 122.137 122.820 0.034 0.000 1.978 81 A HA -0.140 4.182 4.320 0.003 0.000 0.220 81 A C 2.182 179.768 177.584 0.003 0.000 1.170 81 A CA 1.527 53.574 52.037 0.016 0.000 0.636 81 A CB -1.253 17.755 19.000 0.015 0.000 0.810 81 A HN 0.461 nan 8.150 nan 0.000 0.448 82 G N -0.961 107.843 108.800 0.007 0.000 2.848 82 G HA2 0.282 4.243 3.960 0.003 0.000 0.208 82 G HA3 0.282 4.243 3.960 0.003 0.000 0.208 82 G C 0.745 175.625 174.900 -0.033 0.000 1.152 82 G CA 1.144 46.240 45.100 -0.006 0.000 0.789 82 G HN 0.759 nan 8.290 nan 0.000 0.531 83 T N -4.451 110.072 114.554 -0.052 0.000 2.883 83 T HA 0.640 4.992 4.350 0.003 0.000 0.284 83 T C 0.919 175.491 174.700 -0.215 0.000 1.041 83 T CA 0.052 62.050 62.100 -0.170 0.000 1.007 83 T CB 1.940 70.698 68.868 -0.183 0.000 1.220 83 T HN 0.151 nan 8.240 nan 0.000 0.552 84 A N -0.420 122.161 122.820 -0.399 0.000 2.307 84 A HA 0.380 4.702 4.320 0.003 0.000 0.218 84 A C -0.207 177.225 177.584 -0.253 0.000 1.228 84 A CA -0.375 51.485 52.037 -0.295 0.000 0.857 84 A CB -0.824 18.008 19.000 -0.280 0.000 0.897 84 A HN 0.701 nan 8.150 nan 0.000 0.495 85 Y N 0.303 120.588 120.300 -0.026 0.000 2.425 85 Y HA 0.270 4.821 4.550 0.002 0.000 0.331 85 Y C 1.873 177.758 175.900 -0.024 0.000 1.157 85 Y CA 0.500 58.579 58.100 -0.035 0.000 1.372 85 Y CB 0.742 39.177 38.460 -0.042 0.000 1.253 85 Y HN 0.249 nan 8.280 nan 0.000 0.536 86 T N -3.223 111.418 114.554 0.144 0.000 2.985 86 T HA 0.210 4.561 4.350 0.003 0.000 0.254 86 T C 0.299 175.036 174.700 0.062 0.000 1.021 86 T CA 0.028 62.172 62.100 0.075 0.000 0.957 86 T CB 0.041 68.937 68.868 0.047 0.000 1.047 86 T HN 0.473 nan 8.240 nan 0.000 0.511 87 T N 2.796 117.385 114.554 0.059 0.000 2.841 87 T HA 0.665 5.017 4.350 0.003 0.000 0.285 87 T C -0.565 174.144 174.700 0.014 0.000 0.991 87 T CA -0.644 61.477 62.100 0.035 0.000 0.966 87 T CB 1.933 70.818 68.868 0.028 0.000 0.962 87 T HN 0.408 nan 8.240 nan 0.000 0.438 88 V N 1.470 121.400 119.914 0.026 0.000 2.815 88 V HA 0.777 4.898 4.120 0.003 0.000 0.314 88 V C -0.366 175.751 176.094 0.039 0.000 1.064 88 V CA -1.293 61.018 62.300 0.019 0.000 0.952 88 V CB 1.999 33.837 31.823 0.025 0.000 1.020 88 V HN 0.956 nan 8.190 nan 0.000 0.439 89 M N 4.298 123.923 119.600 0.042 0.000 2.149 89 M HA 0.583 5.065 4.480 0.003 0.000 0.342 89 M C -1.596 174.744 176.300 0.065 0.000 1.068 89 M CA -0.909 54.431 55.300 0.067 0.000 0.991 89 M CB 1.398 34.050 32.600 0.087 0.000 1.596 89 M HN 0.819 nan 8.290 nan 0.000 0.439 90 L N 9.654 130.913 121.223 0.061 0.000 2.264 90 L HA 0.620 4.961 4.340 0.003 0.000 0.287 90 L C -2.338 174.567 176.870 0.057 0.000 1.039 90 L CA -1.812 53.059 54.840 0.051 0.000 0.829 90 L CB 0.737 42.820 42.059 0.041 0.000 1.211 90 L HN 0.459 nan 8.230 nan 0.000 0.427 91 P HA 0.103 nan 4.420 nan 0.000 0.274 91 P C -0.573 176.750 177.300 0.039 0.000 1.237 91 P CA -0.230 62.900 63.100 0.051 0.000 0.793 91 P CB 0.480 32.203 31.700 0.038 0.000 0.977 92 K N -1.542 118.881 120.400 0.038 0.000 3.035 92 K HA -0.173 4.148 4.320 0.003 0.000 0.262 92 K C 0.130 176.750 176.600 0.034 0.000 1.024 92 K CA 0.846 57.153 56.287 0.033 0.000 0.748 92 K CB -2.251 30.263 32.500 0.023 0.000 1.247 92 K HN 0.655 nan 8.250 nan 0.000 0.482 93 A N 0.872 123.716 122.820 0.041 0.000 2.491 93 A HA 0.177 4.499 4.320 0.003 0.000 0.261 93 A C 0.834 178.437 177.584 0.031 0.000 1.101 93 A CA 0.176 52.233 52.037 0.035 0.000 0.772 93 A CB 0.157 19.180 19.000 0.040 0.000 1.043 93 A HN 0.429 nan 8.150 nan 0.000 0.501 94 E N 0.733 120.946 120.200 0.021 0.000 2.571 94 E HA 0.115 4.467 4.350 0.003 0.000 0.222 94 E C -0.169 176.436 176.600 0.009 0.000 0.904 94 E CA 0.618 57.028 56.400 0.017 0.000 1.157 94 E CB 0.623 30.332 29.700 0.016 0.000 1.158 94 E HN 0.795 nan 8.360 nan 0.000 0.540 95 S N -1.202 114.500 115.700 0.003 0.000 2.547 95 S HA 0.580 5.052 4.470 0.003 0.000 0.270 95 S C 0.665 175.256 174.600 -0.014 0.000 1.150 95 S CA -0.307 57.889 58.200 -0.006 0.000 0.850 95 S CB 1.576 64.773 63.200 -0.005 0.000 1.118 95 S HN -0.014 nan 8.310 nan 0.000 0.461 96 A N 1.868 124.671 122.820 -0.028 0.000 1.917 96 A HA 0.139 4.461 4.320 0.003 0.000 0.219 96 A C 2.349 179.918 177.584 -0.024 0.000 1.182 96 A CA 2.363 54.377 52.037 -0.038 0.000 0.633 96 A CB -1.657 17.309 19.000 -0.055 0.000 0.819 96 A HN 1.726 nan 8.150 nan 0.000 0.448 97 A N -0.886 121.924 122.820 -0.017 0.000 1.940 97 A HA -0.249 4.073 4.320 0.003 0.000 0.219 97 A C 2.099 179.680 177.584 -0.005 0.000 1.176 97 A CA 1.736 53.766 52.037 -0.010 0.000 0.631 97 A CB -0.567 18.428 19.000 -0.007 0.000 0.814 97 A HN 0.686 nan 8.150 nan 0.000 0.446 98 Q N -0.672 119.127 119.800 -0.002 0.000 2.224 98 Q HA -0.077 4.265 4.340 0.003 0.000 0.203 98 Q C 2.078 178.081 176.000 0.005 0.000 0.970 98 Q CA 1.402 57.207 55.803 0.004 0.000 0.865 98 Q CB -0.208 28.535 28.738 0.008 0.000 0.922 98 Q HN 0.562 nan 8.270 nan 0.000 0.445 99 V N 0.681 120.594 119.914 -0.000 0.000 2.302 99 V HA -0.215 3.906 4.120 0.003 0.000 0.243 99 V C 2.096 178.190 176.094 -0.000 0.000 1.036 99 V CA 1.309 63.610 62.300 0.001 0.000 1.020 99 V CB -0.384 31.434 31.823 -0.007 0.000 0.657 99 V HN 0.311 nan 8.190 nan 0.000 0.453 100 I N 1.253 121.819 120.570 -0.007 0.000 2.248 100 I HA -0.315 3.856 4.170 0.003 0.000 0.248 100 I C 2.589 178.707 176.117 0.000 0.000 1.107 100 I CA 2.206 63.503 61.300 -0.006 0.000 1.373 100 I CB -0.455 37.539 38.000 -0.011 0.000 1.055 100 I HN 0.570 nan 8.210 nan 0.000 0.418 101 E N 1.312 121.513 120.200 0.002 0.000 2.478 101 E HA -0.142 4.209 4.350 0.003 0.000 0.198 101 E C 1.828 178.434 176.600 0.009 0.000 1.046 101 E CA 0.732 57.135 56.400 0.005 0.000 0.870 101 E CB -0.186 29.517 29.700 0.005 0.000 0.818 101 E HN 0.557 nan 8.360 nan 0.000 0.527 102 L N 0.875 122.105 121.223 0.011 0.000 2.567 102 L HA 0.270 4.611 4.340 0.003 0.000 0.225 102 L C 1.196 178.075 176.870 0.015 0.000 1.119 102 L CA -0.246 54.603 54.840 0.015 0.000 0.871 102 L CB -0.001 42.069 42.059 0.019 0.000 1.036 102 L HN 0.097 nan 8.230 nan 0.000 0.459 103 A N 1.527 124.354 122.820 0.012 0.000 2.520 103 A HA 0.197 4.518 4.320 0.003 0.000 0.235 103 A C -1.283 176.309 177.584 0.012 0.000 1.065 103 A CA -0.588 51.456 52.037 0.012 0.000 0.764 103 A CB -0.338 18.667 19.000 0.008 0.000 1.002 103 A HN 0.099 nan 8.150 nan 0.000 0.502 104 P HA 0.089 nan 4.420 nan 0.000 0.256 104 P C -0.142 177.169 177.300 0.018 0.000 1.384 104 P CA -0.185 62.923 63.100 0.014 0.000 0.879 104 P CB -0.151 31.556 31.700 0.012 0.000 1.403 105 R N -0.293 120.220 120.500 0.022 0.000 2.615 105 R HA 0.320 4.662 4.340 0.003 0.000 0.270 105 R C -0.657 175.660 176.300 0.029 0.000 1.081 105 R CA -0.619 55.498 56.100 0.028 0.000 1.154 105 R CB 0.148 30.467 30.300 0.033 0.000 1.063 105 R HN -0.134 nan 8.270 nan 0.000 0.519 106 D N 1.023 121.443 120.400 0.034 0.000 2.345 106 D HA 0.248 4.890 4.640 0.003 0.000 0.247 106 D C -0.575 175.750 176.300 0.042 0.000 1.108 106 D CA -0.243 53.779 54.000 0.038 0.000 0.894 106 D CB 1.607 42.434 40.800 0.045 0.000 1.203 106 D HN 0.210 nan 8.370 nan 0.000 0.430 107 V N 3.075 123.014 119.914 0.043 0.000 2.531 107 V HA 0.352 4.474 4.120 0.003 0.000 0.301 107 V C 0.181 176.308 176.094 0.056 0.000 1.034 107 V CA -0.767 61.560 62.300 0.045 0.000 0.865 107 V CB 1.729 33.571 31.823 0.033 0.000 0.995 107 V HN 0.367 nan 8.190 nan 0.000 0.424 108 I N 4.190 124.802 120.570 0.069 0.000 2.304 108 I HA 0.562 4.733 4.170 0.003 0.000 0.291 108 I C 0.636 176.791 176.117 0.064 0.000 1.018 108 I CA -0.251 61.093 61.300 0.073 0.000 1.260 108 I CB 1.458 39.519 38.000 0.102 0.000 1.390 108 I HN 0.703 nan 8.210 nan 0.000 0.475 109 A N 7.543 130.398 122.820 0.058 0.000 2.269 109 A HA 0.523 4.844 4.320 0.003 0.000 0.302 109 A C -0.655 176.974 177.584 0.075 0.000 1.266 109 A CA -0.422 51.649 52.037 0.057 0.000 0.894 109 A CB 0.516 19.542 19.000 0.044 0.000 1.147 109 A HN 0.618 nan 8.150 nan 0.000 0.537 110 L N 4.717 125.987 121.223 0.078 0.000 2.262 110 L HA 0.537 4.878 4.340 0.003 0.000 0.288 110 L C -0.741 176.184 176.870 0.093 0.000 1.035 110 L CA -0.068 54.828 54.840 0.093 0.000 0.820 110 L CB 1.112 43.227 42.059 0.095 0.000 1.204 110 L HN 0.335 nan 8.230 nan 0.000 0.424 111 V N 6.495 126.484 119.914 0.126 0.000 2.364 111 V HA 0.395 4.517 4.120 0.003 0.000 0.272 111 V C 0.424 176.609 176.094 0.151 0.000 1.036 111 V CA -0.132 62.243 62.300 0.125 0.000 0.880 111 V CB 1.013 32.916 31.823 0.134 0.000 0.991 111 V HN 0.904 nan 8.190 nan 0.000 0.460 112 E N 2.723 122.987 120.200 0.106 0.000 3.313 112 E HA 0.234 4.585 4.350 0.003 0.000 0.164 112 E C -0.205 176.437 176.600 0.069 0.000 0.947 112 E CA -0.403 56.053 56.400 0.095 0.000 1.390 112 E CB 1.010 30.741 29.700 0.051 0.000 1.058 112 E HN 0.644 nan 8.360 nan 0.000 0.436 113 T N -4.210 110.384 114.554 0.067 0.000 2.843 113 T HA 0.637 4.989 4.350 0.003 0.000 0.302 113 T C 1.045 175.773 174.700 0.047 0.000 1.232 113 T CA -0.253 61.876 62.100 0.047 0.000 1.009 113 T CB 1.602 70.490 68.868 0.034 0.000 1.254 113 T HN 0.011 nan 8.240 nan 0.000 0.504 114 A N 1.146 123.985 122.820 0.032 0.000 1.883 114 A HA -0.080 4.242 4.320 0.003 0.000 0.217 114 A C 2.318 179.915 177.584 0.022 0.000 1.186 114 A CA 2.229 54.279 52.037 0.022 0.000 0.624 114 A CB -0.959 18.046 19.000 0.008 0.000 0.822 114 A HN 0.878 nan 8.150 nan 0.000 0.444 115 R N -0.019 120.493 120.500 0.020 0.000 2.096 115 R HA -0.062 4.279 4.340 0.003 0.000 0.235 115 R C 2.122 178.436 176.300 0.024 0.000 1.127 115 R CA 1.959 58.070 56.100 0.018 0.000 0.968 115 R CB -1.255 29.054 30.300 0.014 0.000 0.861 115 R HN 0.398 nan 8.270 nan 0.000 0.440 116 G N -0.610 108.210 108.800 0.032 0.000 2.422 116 G HA2 -0.204 3.758 3.960 0.003 0.000 0.218 116 G HA3 -0.204 3.758 3.960 0.003 0.000 0.218 116 G C 1.516 176.443 174.900 0.045 0.000 1.146 116 G CA 0.732 45.856 45.100 0.040 0.000 0.769 116 G HN 0.487 nan 8.290 nan 0.000 0.547 117 A N 0.143 122.993 122.820 0.050 0.000 1.897 117 A HA 0.141 4.463 4.320 0.003 0.000 0.215 117 A C 2.566 180.178 177.584 0.046 0.000 1.181 117 A CA 1.624 53.693 52.037 0.054 0.000 0.620 117 A CB -0.571 18.465 19.000 0.060 0.000 0.821 117 A HN 0.225 nan 8.150 nan 0.000 0.443 118 V N -0.956 118.979 119.914 0.035 0.000 2.407 118 V HA -0.256 3.865 4.120 0.003 0.000 0.248 118 V C 1.936 178.044 176.094 0.025 0.000 1.055 118 V CA 1.796 64.113 62.300 0.029 0.000 1.049 118 V CB -0.723 31.111 31.823 0.018 0.000 0.662 118 V HN 0.662 nan 8.190 nan 0.000 0.455 119 C N 0.436 119.748 119.300 0.020 0.000 2.614 119 C HA 0.488 4.950 4.460 0.003 0.000 0.299 119 C C 2.565 177.559 174.990 0.006 0.000 1.293 119 C CA -0.342 58.681 59.018 0.009 0.000 1.713 119 C CB -1.529 26.212 27.740 0.002 0.000 1.890 119 C HN 0.582 nan 8.230 nan 0.000 0.602 120 A N 1.330 124.163 122.820 0.022 0.000 1.908 120 A HA -0.064 4.258 4.320 0.003 0.000 0.218 120 A C 2.375 179.968 177.584 0.016 0.000 1.181 120 A CA 2.199 54.252 52.037 0.027 0.000 0.627 120 A CB -0.621 18.403 19.000 0.040 0.000 0.818 120 A HN 0.603 nan 8.150 nan 0.000 0.445 121 A N -0.527 122.311 122.820 0.030 0.000 1.929 121 A HA -0.048 4.274 4.320 0.003 0.000 0.216 121 A C 1.855 179.343 177.584 -0.160 0.000 1.176 121 A CA 1.755 53.818 52.037 0.044 0.000 0.628 121 A CB -0.409 18.685 19.000 0.158 0.000 0.816 121 A HN 0.498 nan 8.150 nan 0.000 0.444 122 E N -0.196 119.936 120.200 -0.113 0.000 2.110 122 E HA -0.124 4.227 4.350 0.003 0.000 0.193 122 E C 1.634 178.131 176.600 -0.172 0.000 0.988 122 E CA 0.981 57.288 56.400 -0.155 0.000 0.804 122 E CB -0.266 29.387 29.700 -0.078 0.000 0.745 122 E HN 0.544 nan 8.360 nan 0.000 0.458 123 I N 0.652 121.155 120.570 -0.111 0.000 2.286 123 I HA -0.152 4.020 4.170 0.003 0.000 0.245 123 I C 2.134 178.183 176.117 -0.114 0.000 1.104 123 I CA 1.121 62.373 61.300 -0.081 0.000 1.397 123 I CB -1.085 36.900 38.000 -0.025 0.000 1.072 123 I HN 0.057 nan 8.210 nan 0.000 0.417 124 A N 0.257 122.996 122.820 -0.134 0.000 1.933 124 A HA -0.089 4.233 4.320 0.003 0.000 0.218 124 A C 2.463 179.862 177.584 -0.309 0.000 1.175 124 A CA 1.803 53.771 52.037 -0.115 0.000 0.628 124 A CB -0.965 18.064 19.000 0.048 0.000 0.814 124 A HN 0.386 nan 8.150 nan 0.000 0.444 125 A N -0.236 122.154 122.820 -0.718 0.000 2.066 125 A HA 0.462 4.784 4.320 0.003 0.000 0.218 125 A C 1.518 178.900 177.584 -0.336 0.000 1.157 125 A CA 0.849 52.354 52.037 -0.888 0.000 0.670 125 A CB -1.010 17.299 19.000 -1.152 0.000 0.804 125 A HN 1.155 nan 8.150 nan 0.000 0.453 126 A N 0.304 122.993 122.820 -0.220 0.000 2.565 126 A HA 0.154 4.476 4.320 0.003 0.000 0.237 126 A C 0.930 178.474 177.584 -0.067 0.000 1.053 126 A CA 0.656 52.624 52.037 -0.114 0.000 0.755 126 A CB -0.182 18.772 19.000 -0.077 0.000 0.980 126 A HN 0.491 nan 8.150 nan 0.000 0.506 127 D N 1.796 122.171 120.400 -0.041 0.000 2.133 127 D HA -0.117 4.525 4.640 0.003 0.000 0.195 127 D C -0.799 175.500 176.300 -0.001 0.000 0.997 127 D CA 2.234 56.225 54.000 -0.014 0.000 0.840 127 D CB -0.510 40.286 40.800 -0.007 0.000 0.947 127 D HN 0.473 nan 8.370 nan 0.000 0.452 128 P HA 0.012 nan 4.420 nan 0.000 0.226 128 P C -0.240 177.070 177.300 0.017 0.000 1.153 128 P CA 0.627 63.734 63.100 0.010 0.000 0.777 128 P CB 0.048 31.754 31.700 0.010 0.000 0.794 129 T N 0.314 114.873 114.554 0.008 0.000 2.902 129 T HA 0.130 4.481 4.350 0.003 0.000 0.301 129 T C 1.303 176.026 174.700 0.038 0.000 1.012 129 T CA 0.153 62.264 62.100 0.020 0.000 1.151 129 T CB 0.837 69.706 68.868 0.002 0.000 0.946 129 T HN -0.068 nan 8.240 nan 0.000 0.542 130 V N 0.454 120.398 119.914 0.051 0.000 3.502 130 V HA 0.663 4.784 4.120 0.003 0.000 0.288 130 V C 0.632 176.765 176.094 0.065 0.000 1.461 130 V CA 0.439 62.776 62.300 0.062 0.000 1.029 130 V CB 0.052 31.918 31.823 0.071 0.000 0.843 130 V HN 0.946 nan 8.190 nan 0.000 0.438 131 G N 0.382 109.217 108.800 0.058 0.000 2.673 131 G HA2 0.640 4.601 3.960 0.003 0.000 0.292 131 G HA3 0.640 4.601 3.960 0.003 0.000 0.292 131 G C -1.588 173.340 174.900 0.047 0.000 1.450 131 G CA -0.760 44.367 45.100 0.044 0.000 0.837 131 G HN 0.024 nan 8.290 nan 0.000 0.505 132 M N 1.585 121.215 119.600 0.050 0.000 2.326 132 M HA 0.548 5.030 4.480 0.003 0.000 0.306 132 M C -0.462 175.908 176.300 0.116 0.000 1.054 132 M CA -0.584 54.764 55.300 0.080 0.000 0.922 132 M CB 1.932 34.586 32.600 0.089 0.000 1.632 132 M HN 0.675 nan 8.290 nan 0.000 0.436 133 M N 3.493 123.173 119.600 0.133 0.000 2.716 133 M HA 0.764 5.245 4.480 0.003 0.000 0.307 133 M C -1.861 174.605 176.300 0.275 0.000 1.223 133 M CA -0.462 54.941 55.300 0.171 0.000 0.871 133 M CB 2.920 35.558 32.600 0.063 0.000 1.739 133 M HN 0.766 nan 8.290 nan 0.000 0.475 134 W N 1.462 122.794 121.300 0.052 0.000 2.962 134 W HA 0.865 5.527 4.660 0.003 0.000 0.341 134 W C -1.680 174.847 176.519 0.015 0.000 1.155 134 W CA -1.535 55.829 57.345 0.031 0.000 1.165 134 W CB 0.837 30.312 29.460 0.024 0.000 1.435 134 W HN 0.820 nan 8.180 nan 0.000 0.546 135 G N -0.158 108.549 108.800 -0.155 0.000 2.719 135 G HA2 0.533 4.495 3.960 0.003 0.000 0.298 135 G HA3 0.533 4.495 3.960 0.003 0.000 0.298 135 G C -0.353 174.411 174.900 -0.228 0.000 1.433 135 G CA -0.162 44.710 45.100 -0.381 0.000 1.034 135 G HN 0.834 nan 8.290 nan 0.000 0.517 136 A N 1.236 123.835 122.820 -0.368 0.000 2.044 136 A HA 0.206 4.528 4.320 0.003 0.000 0.213 136 A C 1.909 179.497 177.584 0.006 0.000 1.169 136 A CA 1.012 53.004 52.037 -0.076 0.000 0.724 136 A CB -0.084 18.842 19.000 -0.124 0.000 0.840 136 A HN 0.544 nan 8.150 nan 0.000 0.463 137 E N 0.889 121.066 120.200 -0.038 0.000 2.031 137 E HA -0.173 4.179 4.350 0.003 0.000 0.193 137 E C 1.063 177.661 176.600 -0.004 0.000 0.994 137 E CA 1.445 57.837 56.400 -0.013 0.000 0.800 137 E CB -0.320 29.355 29.700 -0.042 0.000 0.752 137 E HN 0.508 nan 8.360 nan 0.000 0.447 138 D N 0.583 120.975 120.400 -0.015 0.000 2.269 138 D HA -0.093 4.549 4.640 0.003 0.000 0.208 138 D C 2.042 178.355 176.300 0.021 0.000 0.963 138 D CA 0.160 54.160 54.000 -0.001 0.000 0.864 138 D CB -0.134 40.663 40.800 -0.006 0.000 0.936 138 D HN 0.055 nan 8.370 nan 0.000 0.505 139 L N 0.818 122.065 121.223 0.040 0.000 1.989 139 L HA -0.161 4.181 4.340 0.003 0.000 0.211 139 L C 1.988 178.887 176.870 0.049 0.000 1.071 139 L CA 1.500 56.378 54.840 0.063 0.000 0.749 139 L CB -0.446 41.680 42.059 0.111 0.000 0.890 139 L HN -0.072 nan 8.230 nan 0.000 0.431 140 I N 0.017 120.618 120.570 0.052 0.000 2.226 140 I HA -0.251 3.920 4.170 0.003 0.000 0.245 140 I C 2.691 178.825 176.117 0.028 0.000 1.100 140 I CA 1.440 62.767 61.300 0.045 0.000 1.374 140 I CB -1.747 36.287 38.000 0.057 0.000 1.057 140 I HN 0.409 nan 8.210 nan 0.000 0.413 141 A N 0.181 123.014 122.820 0.021 0.000 1.883 141 A HA -0.277 4.045 4.320 0.003 0.000 0.217 141 A C 2.521 180.112 177.584 0.012 0.000 1.186 141 A CA 2.746 54.790 52.037 0.012 0.000 0.624 141 A CB -1.184 17.819 19.000 0.005 0.000 0.822 141 A HN 0.429 nan 8.150 nan 0.000 0.444 142 T N -0.923 113.640 114.554 0.014 0.000 2.951 142 T HA 0.018 4.370 4.350 0.003 0.000 0.268 142 T C 1.702 176.410 174.700 0.013 0.000 1.073 142 T CA 1.175 63.282 62.100 0.013 0.000 1.134 142 T CB -0.473 68.404 68.868 0.015 0.000 0.884 142 T HN 0.334 nan 8.240 nan 0.000 0.479 143 L N 0.280 121.512 121.223 0.016 0.000 2.353 143 L HA 0.135 4.477 4.340 0.003 0.000 0.220 143 L C 2.038 178.913 176.870 0.009 0.000 1.133 143 L CA 1.015 55.862 54.840 0.012 0.000 0.798 143 L CB -0.462 41.605 42.059 0.014 0.000 0.922 143 L HN 0.616 nan 8.230 nan 0.000 0.445 144 G N -1.034 107.772 108.800 0.010 0.000 2.144 144 G HA2 -0.173 3.788 3.960 0.003 0.000 0.218 144 G HA3 -0.173 3.788 3.960 0.003 0.000 0.218 144 G C 0.406 175.311 174.900 0.009 0.000 0.988 144 G CA -0.223 44.881 45.100 0.008 0.000 0.659 144 G HN 0.530 nan 8.290 nan 0.000 0.522 145 G N -0.632 108.176 108.800 0.014 0.000 2.531 145 G HA2 0.706 4.667 3.960 0.003 0.000 0.281 145 G HA3 0.706 4.667 3.960 0.003 0.000 0.281 145 G C 1.031 175.940 174.900 0.016 0.000 1.382 145 G CA 0.775 45.885 45.100 0.016 0.000 1.045 145 G HN 1.340 nan 8.290 nan 0.000 0.533 146 S N -3.009 112.702 115.700 0.018 0.000 2.651 146 S HA 0.411 4.882 4.470 0.003 0.000 0.259 146 S C 0.421 175.032 174.600 0.018 0.000 1.073 146 S CA 0.426 58.635 58.200 0.014 0.000 1.090 146 S CB 0.641 63.847 63.200 0.010 0.000 1.042 146 S HN 0.661 nan 8.310 nan 0.000 0.581 147 S N 1.464 117.181 115.700 0.029 0.000 2.720 147 S HA 0.484 4.956 4.470 0.003 0.000 0.278 147 S C 0.553 175.193 174.600 0.067 0.000 1.172 147 S CA -0.018 58.204 58.200 0.036 0.000 1.019 147 S CB 1.624 64.841 63.200 0.028 0.000 1.049 147 S HN 0.427 nan 8.310 nan 0.000 0.483 148 S N 4.161 119.918 115.700 0.095 0.000 2.489 148 S HA 0.213 4.685 4.470 0.003 0.000 0.228 148 S C 0.638 175.378 174.600 0.234 0.000 0.995 148 S CA 0.088 58.400 58.200 0.187 0.000 0.934 148 S CB -0.022 63.335 63.200 0.261 0.000 0.771 148 S HN 0.670 nan 8.310 nan 0.000 0.522 149 R N 1.422 121.985 120.500 0.105 0.000 2.637 149 R HA 0.504 4.846 4.340 0.003 0.000 0.291 149 R C 0.103 176.421 176.300 0.029 0.000 0.963 149 R CA -0.982 55.143 56.100 0.041 0.000 0.901 149 R CB 1.545 31.794 30.300 -0.085 0.000 1.160 149 R HN 0.416 nan 8.270 nan 0.000 0.457 150 R N 1.050 121.567 120.500 0.030 0.000 2.571 150 R HA 0.376 4.717 4.340 0.003 0.000 0.259 150 R C 0.681 176.983 176.300 0.002 0.000 1.226 150 R CA 0.017 56.130 56.100 0.022 0.000 1.157 150 R CB 0.175 30.494 30.300 0.031 0.000 1.220 150 R HN 0.634 nan 8.270 nan 0.000 0.605 151 A N 0.669 123.492 122.820 0.004 0.000 1.933 151 A HA -0.208 4.114 4.320 0.003 0.000 0.218 151 A C 1.510 179.090 177.584 -0.007 0.000 1.175 151 A CA 1.795 53.830 52.037 -0.003 0.000 0.628 151 A CB -0.846 18.155 19.000 0.001 0.000 0.814 151 A HN 0.910 nan 8.150 nan 0.000 0.444 152 D N -1.958 118.440 120.400 -0.003 0.000 2.363 152 D HA 0.251 4.893 4.640 0.003 0.000 0.226 152 D C 1.163 177.455 176.300 -0.013 0.000 1.020 152 D CA 1.057 55.054 54.000 -0.005 0.000 0.892 152 D CB -0.558 40.243 40.800 0.002 0.000 0.900 152 D HN 0.809 nan 8.370 nan 0.000 0.531 153 G N -0.586 108.198 108.800 -0.027 0.000 2.195 153 G HA2 -0.193 3.768 3.960 0.003 0.000 0.246 153 G HA3 -0.193 3.768 3.960 0.003 0.000 0.246 153 G C 0.551 175.395 174.900 -0.092 0.000 0.984 153 G CA 0.224 45.288 45.100 -0.060 0.000 0.633 153 G HN 0.849 nan 8.290 nan 0.000 0.525 154 A N -0.220 122.576 122.820 -0.041 0.000 2.407 154 A HA 0.609 4.931 4.320 0.003 0.000 0.248 154 A C 0.349 177.935 177.584 0.004 0.000 1.082 154 A CA -0.249 51.779 52.037 -0.016 0.000 0.785 154 A CB 0.183 19.208 19.000 0.042 0.000 1.020 154 A HN 0.689 nan 8.150 nan 0.000 0.489 155 Y N 1.161 121.511 120.300 0.082 0.000 2.683 155 Y HA 0.091 4.642 4.550 0.002 0.000 0.340 155 Y C 1.579 177.523 175.900 0.073 0.000 1.245 155 Y CA 0.729 58.888 58.100 0.098 0.000 1.485 155 Y CB 0.420 38.975 38.460 0.159 0.000 1.328 155 Y HN 0.643 nan 8.280 nan 0.000 0.603 156 R N 1.599 122.263 120.500 0.273 0.000 2.738 156 R HA -0.045 4.296 4.340 0.003 0.000 0.268 156 R C 0.692 177.073 176.300 0.136 0.000 1.062 156 R CA -0.437 55.757 56.100 0.157 0.000 1.158 156 R CB 0.381 30.756 30.300 0.124 0.000 1.046 156 R HN 0.692 nan 8.270 nan 0.000 0.493 157 D N 0.677 121.130 120.400 0.089 0.000 2.133 157 D HA -0.165 4.477 4.640 0.003 0.000 0.195 157 D C 1.651 177.988 176.300 0.061 0.000 0.997 157 D CA 1.090 55.133 54.000 0.071 0.000 0.840 157 D CB -0.050 40.781 40.800 0.052 0.000 0.947 157 D HN 0.257 nan 8.370 nan 0.000 0.452 158 V N 0.443 120.380 119.914 0.039 0.000 2.427 158 V HA -0.190 3.932 4.120 0.003 0.000 0.248 158 V C 2.103 178.206 176.094 0.014 0.000 1.051 158 V CA 2.047 64.351 62.300 0.008 0.000 1.048 158 V CB -0.414 31.399 31.823 -0.017 0.000 0.666 158 V HN 0.202 nan 8.190 nan 0.000 0.456 159 A N 0.072 122.904 122.820 0.020 0.000 1.877 159 A HA -0.193 4.129 4.320 0.003 0.000 0.216 159 A C 2.320 179.726 177.584 -0.296 0.000 1.186 159 A CA 1.722 53.724 52.037 -0.059 0.000 0.620 159 A CB -0.603 18.381 19.000 -0.026 0.000 0.822 159 A HN 0.543 nan 8.150 nan 0.000 0.443 160 R N -1.400 119.022 120.500 -0.129 0.000 2.120 160 R HA -0.143 4.198 4.340 0.003 0.000 0.234 160 R C 2.201 178.393 176.300 -0.179 0.000 1.123 160 R CA 1.332 57.344 56.100 -0.147 0.000 0.975 160 R CB -0.567 29.737 30.300 0.007 0.000 0.866 160 R HN 0.760 nan 8.270 nan 0.000 0.446 161 H N 0.656 119.616 119.070 -0.184 0.000 2.326 161 H HA -0.038 4.520 4.556 0.003 0.000 0.301 161 H C 1.985 177.185 175.328 -0.214 0.000 1.081 161 H CA 1.522 57.481 56.048 -0.149 0.000 1.334 161 H CB 0.164 29.874 29.762 -0.088 0.000 1.385 161 H HN -0.079 nan 8.280 nan 0.000 0.504 162 V N 1.481 121.348 119.914 -0.079 0.000 2.343 162 V HA -0.238 3.884 4.120 0.003 0.000 0.247 162 V C 2.869 178.662 176.094 -0.502 0.000 1.051 162 V CA 2.007 64.197 62.300 -0.182 0.000 1.036 162 V CB -0.670 31.106 31.823 -0.079 0.000 0.654 162 V HN 0.336 nan 8.190 nan 0.000 0.451 163 R N 0.209 120.106 120.500 -1.004 0.000 2.112 163 R HA -0.217 4.125 4.340 0.003 0.000 0.242 163 R C 2.502 178.540 176.300 -0.436 0.000 1.137 163 R CA 2.327 57.702 56.100 -1.209 0.000 0.944 163 R CB -0.447 29.166 30.300 -1.146 0.000 0.857 163 R HN 0.488 nan 8.270 nan 0.000 0.435 164 S N -0.550 114.953 115.700 -0.328 0.000 2.382 164 S HA -0.107 4.365 4.470 0.003 0.000 0.228 164 S C 1.831 176.300 174.600 -0.218 0.000 1.027 164 S CA 1.656 59.719 58.200 -0.227 0.000 0.991 164 S CB -0.203 62.858 63.200 -0.232 0.000 0.823 164 S HN 0.499 nan 8.310 nan 0.000 0.469 165 T N 2.909 117.326 114.554 -0.227 0.000 2.684 165 T HA -0.127 4.225 4.350 0.003 0.000 0.267 165 T C 1.926 176.572 174.700 -0.090 0.000 1.036 165 T CA 1.685 63.699 62.100 -0.143 0.000 1.148 165 T CB -0.508 68.312 68.868 -0.079 0.000 0.863 165 T HN 0.640 nan 8.240 nan 0.000 0.436 166 I N -0.075 120.442 120.570 -0.088 0.000 2.439 166 I HA 0.050 4.222 4.170 0.003 0.000 0.251 166 I C 2.150 178.236 176.117 -0.052 0.000 1.139 166 I CA 1.151 62.444 61.300 -0.012 0.000 1.438 166 I CB -0.612 37.440 38.000 0.088 0.000 1.085 166 I HN 0.155 nan 8.210 nan 0.000 0.427 167 L N 0.310 121.437 121.223 -0.160 0.000 2.012 167 L HA -0.177 4.165 4.340 0.003 0.000 0.210 167 L C 2.573 179.302 176.870 -0.235 0.000 1.073 167 L CA 1.908 56.525 54.840 -0.372 0.000 0.748 167 L CB -0.260 41.454 42.059 -0.575 0.000 0.891 167 L HN 0.369 nan 8.230 nan 0.000 0.431 168 L N -0.301 120.818 121.223 -0.173 0.000 2.017 168 L HA -0.202 4.140 4.340 0.003 0.000 0.208 168 L C 2.867 179.700 176.870 -0.061 0.000 1.073 168 L CA 1.300 56.067 54.840 -0.123 0.000 0.745 168 L CB -0.850 41.142 42.059 -0.112 0.000 0.894 168 L HN 0.314 nan 8.230 nan 0.000 0.432 169 A N 0.003 122.823 122.820 -0.001 0.000 1.902 169 A HA -0.169 4.152 4.320 0.003 0.000 0.217 169 A C 2.538 180.217 177.584 0.158 0.000 1.181 169 A CA 1.817 53.924 52.037 0.117 0.000 0.623 169 A CB -0.778 18.286 19.000 0.107 0.000 0.818 169 A HN 0.403 nan 8.150 nan 0.000 0.443 170 A N -0.997 121.858 122.820 0.059 0.000 1.877 170 A HA -0.107 4.214 4.320 0.003 0.000 0.216 170 A C 2.503 180.104 177.584 0.028 0.000 1.186 170 A CA 2.181 54.254 52.037 0.059 0.000 0.620 170 A CB -1.009 17.992 19.000 0.002 0.000 0.822 170 A HN 0.540 nan 8.150 nan 0.000 0.443 171 S N -0.600 115.068 115.700 -0.053 0.000 2.402 171 S HA 0.019 4.491 4.470 0.003 0.000 0.229 171 S C 2.082 176.606 174.600 -0.127 0.000 1.021 171 S CA 1.316 59.463 58.200 -0.088 0.000 0.974 171 S CB -0.427 62.696 63.200 -0.128 0.000 0.800 171 S HN 0.781 nan 8.310 nan 0.000 0.484 172 A N -0.208 122.506 122.820 -0.176 0.000 2.019 172 A HA 0.119 4.441 4.320 0.003 0.000 0.219 172 A C 1.226 178.393 177.584 -0.695 0.000 1.164 172 A CA 1.003 52.783 52.037 -0.429 0.000 0.644 172 A CB -0.520 18.160 19.000 -0.533 0.000 0.805 172 A HN 0.609 nan 8.150 nan 0.000 0.449 173 F N -0.956 118.978 119.950 -0.027 0.000 2.668 173 F HA 0.416 4.944 4.527 0.002 0.000 0.301 173 F C 1.577 177.369 175.800 -0.013 0.000 1.106 173 F CA 0.170 58.160 58.000 -0.017 0.000 1.289 173 F CB 0.202 39.196 39.000 -0.011 0.000 1.006 173 F HN 0.279 nan 8.300 nan 0.000 0.535 174 G N 0.829 109.650 108.800 0.035 0.000 2.160 174 G HA2 -0.271 3.691 3.960 0.003 0.000 0.251 174 G HA3 -0.271 3.691 3.960 0.003 0.000 0.251 174 G C 0.311 175.241 174.900 0.049 0.000 1.008 174 G CA -0.317 44.800 45.100 0.028 0.000 0.724 174 G HN 0.142 nan 8.290 nan 0.000 0.514 175 R N -0.870 119.668 120.500 0.062 0.000 2.573 175 R HA 0.633 4.974 4.340 0.003 0.000 0.272 175 R C 0.473 176.791 176.300 0.029 0.000 1.009 175 R CA -1.514 54.620 56.100 0.058 0.000 1.059 175 R CB 0.521 30.867 30.300 0.076 0.000 1.112 175 R HN 0.178 nan 8.270 nan 0.000 0.517 176 L N 1.285 122.524 121.223 0.028 0.000 2.485 176 L HA 0.152 4.494 4.340 0.003 0.000 0.275 176 L C -0.082 176.784 176.870 -0.007 0.000 1.207 176 L CA 0.504 55.345 54.840 0.002 0.000 0.855 176 L CB 0.485 42.539 42.059 -0.008 0.000 1.114 176 L HN 0.792 nan 8.230 nan 0.000 0.485 177 A N 6.604 129.420 122.820 -0.006 0.000 2.258 177 A HA 0.629 4.950 4.320 0.003 0.000 0.316 177 A C -0.920 176.804 177.584 0.233 0.000 1.279 177 A CA -0.600 51.471 52.037 0.057 0.000 0.876 177 A CB 0.204 19.113 19.000 -0.152 0.000 1.170 177 A HN 0.620 nan 8.150 nan 0.000 0.520 178 L N 2.593 123.948 121.223 0.220 0.000 2.287 178 L HA 0.352 4.694 4.340 0.003 0.000 0.287 178 L C -0.510 176.455 176.870 0.158 0.000 1.022 178 L CA -0.851 54.029 54.840 0.066 0.000 0.814 178 L CB 1.456 43.398 42.059 -0.194 0.000 1.217 178 L HN 0.647 nan 8.230 nan 0.000 0.420 179 D N 2.074 122.398 120.400 -0.126 0.000 2.313 179 D HA 0.447 5.088 4.640 0.003 0.000 0.247 179 D C 0.044 176.196 176.300 -0.246 0.000 1.094 179 D CA -0.009 53.746 54.000 -0.407 0.000 0.925 179 D CB 1.833 42.200 40.800 -0.722 0.000 1.188 179 D HN 0.618 nan 8.370 nan 0.000 0.430 180 A N 1.949 124.530 122.820 -0.397 0.000 2.366 180 A HA 0.332 4.654 4.320 0.003 0.000 0.249 180 A C 0.078 177.534 177.584 -0.213 0.000 1.084 180 A CA -0.549 51.138 52.037 -0.584 0.000 0.794 180 A CB 0.344 18.537 19.000 -1.346 0.000 1.034 180 A HN 0.428 nan 8.150 nan 0.000 0.491 181 V N 1.259 121.086 119.914 -0.145 0.000 2.740 181 V HA 0.010 4.131 4.120 0.003 0.000 0.303 181 V C 0.484 176.601 176.094 0.038 0.000 1.054 181 V CA 0.473 62.779 62.300 0.010 0.000 1.106 181 V CB 0.497 32.347 31.823 0.046 0.000 0.957 181 V HN 0.903 nan 8.190 nan 0.000 0.486 182 H N 4.078 123.149 119.070 0.001 0.000 2.690 182 H HA 0.303 4.861 4.556 0.003 0.000 0.289 182 H C 0.419 175.741 175.328 -0.010 0.000 1.089 182 H CA -0.563 55.482 56.048 -0.006 0.000 1.299 182 H CB 0.870 30.631 29.762 -0.001 0.000 1.405 182 H HN 0.449 nan 8.280 nan 0.000 0.463 183 L N 2.704 123.797 121.223 -0.217 0.000 2.217 183 L HA -0.035 4.307 4.340 0.003 0.000 0.211 183 L C 0.720 177.526 176.870 -0.106 0.000 1.107 183 L CA 1.140 55.906 54.840 -0.124 0.000 0.783 183 L CB -0.375 41.603 42.059 -0.135 0.000 0.919 183 L HN 0.696 nan 8.230 nan 0.000 0.442 184 D N -0.191 120.096 120.400 -0.188 0.000 2.470 184 D HA 0.048 4.690 4.640 0.003 0.000 0.226 184 D C 1.518 177.860 176.300 0.070 0.000 1.196 184 D CA 0.180 54.142 54.000 -0.064 0.000 0.979 184 D CB 0.213 40.960 40.800 -0.088 0.000 1.059 184 D HN 0.147 nan 8.370 nan 0.000 0.515 185 I N 2.400 122.981 120.570 0.018 0.000 2.208 185 I HA -0.284 3.888 4.170 0.003 0.000 0.245 185 I C 2.167 178.276 176.117 -0.015 0.000 1.097 185 I CA 0.843 62.146 61.300 0.005 0.000 1.363 185 I CB 0.016 37.954 38.000 -0.104 0.000 1.051 185 I HN 0.396 nan 8.210 nan 0.000 0.413 186 L N 0.095 121.296 121.223 -0.035 0.000 2.465 186 L HA -0.103 4.238 4.340 0.003 0.000 0.224 186 L C 0.741 177.612 176.870 0.002 0.000 1.145 186 L CA 0.304 55.124 54.840 -0.034 0.000 0.834 186 L CB -0.498 41.536 42.059 -0.041 0.000 0.944 186 L HN 0.194 nan 8.230 nan 0.000 0.451 187 D N 0.374 120.802 120.400 0.047 0.000 2.545 187 D HA 0.036 4.677 4.640 0.003 0.000 0.227 187 D C 1.380 177.680 176.300 0.000 0.000 1.150 187 D CA -0.041 53.998 54.000 0.065 0.000 1.046 187 D CB 0.589 41.489 40.800 0.168 0.000 1.098 187 D HN 0.074 nan 8.370 nan 0.000 0.502 188 V N 0.933 120.829 119.914 -0.030 0.000 2.626 188 V HA -0.120 4.002 4.120 0.003 0.000 0.252 188 V C 1.989 178.029 176.094 -0.090 0.000 1.067 188 V CA 1.541 63.803 62.300 -0.063 0.000 1.081 188 V CB -0.675 31.131 31.823 -0.029 0.000 0.686 188 V HN 0.442 nan 8.190 nan 0.000 0.468 189 E N 1.688 121.851 120.200 -0.062 0.000 2.051 189 E HA -0.100 4.252 4.350 0.003 0.000 0.192 189 E C 2.231 178.774 176.600 -0.095 0.000 0.991 189 E CA 1.672 58.038 56.400 -0.057 0.000 0.799 189 E CB -0.722 28.962 29.700 -0.027 0.000 0.748 189 E HN 0.611 nan 8.360 nan 0.000 0.449 190 G N 1.366 110.096 108.800 -0.117 0.000 2.421 190 G HA2 -0.271 3.690 3.960 0.003 0.000 0.216 190 G HA3 -0.271 3.690 3.960 0.003 0.000 0.216 190 G C 1.530 176.153 174.900 -0.462 0.000 1.171 190 G CA 0.905 45.913 45.100 -0.154 0.000 0.775 190 G HN 0.337 nan 8.290 nan 0.000 0.543 191 L N 0.366 121.106 121.223 -0.806 0.000 2.046 191 L HA -0.049 4.293 4.340 0.003 0.000 0.208 191 L C 2.747 179.478 176.870 -0.232 0.000 1.077 191 L CA 2.635 57.102 54.840 -0.623 0.000 0.747 191 L CB -0.639 41.161 42.059 -0.432 0.000 0.896 191 L HN 0.409 nan 8.230 nan 0.000 0.432 192 Q N -0.569 119.135 119.800 -0.159 0.000 2.084 192 Q HA -0.235 4.107 4.340 0.003 0.000 0.202 192 Q C 2.058 178.019 176.000 -0.065 0.000 0.978 192 Q CA 2.016 57.773 55.803 -0.076 0.000 0.844 192 Q CB -0.126 28.580 28.738 -0.053 0.000 0.898 192 Q HN 0.685 nan 8.270 nan 0.000 0.426 193 E N 0.236 120.392 120.200 -0.072 0.000 2.085 193 E HA -0.221 4.131 4.350 0.003 0.000 0.194 193 E C 1.957 178.543 176.600 -0.024 0.000 0.994 193 E CA 1.447 57.823 56.400 -0.040 0.000 0.801 193 E CB -0.015 29.669 29.700 -0.027 0.000 0.743 193 E HN 0.481 nan 8.360 nan 0.000 0.453 194 E N 0.521 120.705 120.200 -0.027 0.000 2.072 194 E HA -0.123 4.228 4.350 0.003 0.000 0.190 194 E C 2.071 178.671 176.600 -0.001 0.000 0.982 194 E CA 0.830 57.244 56.400 0.024 0.000 0.803 194 E CB -0.069 29.679 29.700 0.081 0.000 0.755 194 E HN 0.203 nan 8.360 nan 0.000 0.453 195 A N 1.397 124.207 122.820 -0.016 0.000 1.929 195 A HA -0.121 4.201 4.320 0.003 0.000 0.216 195 A C 2.045 179.533 177.584 -0.159 0.000 1.176 195 A CA 0.918 52.952 52.037 -0.005 0.000 0.628 195 A CB -0.236 18.826 19.000 0.103 0.000 0.816 195 A HN 0.042 nan 8.150 nan 0.000 0.444 196 R N -0.564 119.870 120.500 -0.111 0.000 2.075 196 R HA -0.132 4.210 4.340 0.003 0.000 0.232 196 R C 1.972 178.198 176.300 -0.123 0.000 1.126 196 R CA 1.564 57.583 56.100 -0.136 0.000 0.963 196 R CB -0.396 29.861 30.300 -0.073 0.000 0.858 196 R HN 0.697 nan 8.270 nan 0.000 0.435 197 D N 0.461 120.825 120.400 -0.061 0.000 2.097 197 D HA -0.144 4.498 4.640 0.003 0.000 0.195 197 D C 1.855 178.163 176.300 0.014 0.000 0.989 197 D CA 1.524 55.517 54.000 -0.012 0.000 0.827 197 D CB 0.034 40.851 40.800 0.029 0.000 0.966 197 D HN 0.215 nan 8.370 nan 0.000 0.456 198 A N 0.656 123.475 122.820 -0.001 0.000 1.865 198 A HA -0.059 4.263 4.320 0.003 0.000 0.217 198 A C 2.444 180.049 177.584 0.035 0.000 1.191 198 A CA 2.506 54.613 52.037 0.116 0.000 0.623 198 A CB -1.358 17.647 19.000 0.009 0.000 0.826 198 A HN 0.368 nan 8.150 nan 0.000 0.444 199 A N -0.322 122.249 122.820 -0.415 0.000 1.908 199 A HA 0.114 4.436 4.320 0.003 0.000 0.218 199 A C 2.482 179.970 177.584 -0.159 0.000 1.181 199 A CA 2.281 54.005 52.037 -0.521 0.000 0.627 199 A CB -0.993 17.489 19.000 -0.863 0.000 0.818 199 A HN 1.160 nan 8.150 nan 0.000 0.445 200 A N -1.003 121.752 122.820 -0.109 0.000 2.015 200 A HA 0.119 4.441 4.320 0.003 0.000 0.219 200 A C 1.895 179.468 177.584 -0.018 0.000 1.163 200 A CA 1.628 53.634 52.037 -0.052 0.000 0.646 200 A CB -0.415 18.561 19.000 -0.041 0.000 0.806 200 A HN 0.443 nan 8.150 nan 0.000 0.448 201 V N -1.342 118.583 119.914 0.018 0.000 3.647 201 V HA 0.341 4.463 4.120 0.003 0.000 0.279 201 V C 1.577 177.647 176.094 -0.040 0.000 1.314 201 V CA 0.879 63.183 62.300 0.006 0.000 1.125 201 V CB -0.363 31.488 31.823 0.047 0.000 0.907 201 V HN 1.024 nan 8.190 nan 0.000 0.434 202 G N -0.214 108.585 108.800 -0.002 0.000 2.138 202 G HA2 -0.229 3.733 3.960 0.003 0.000 0.193 202 G HA3 -0.229 3.733 3.960 0.003 0.000 0.193 202 G C -0.063 174.819 174.900 -0.031 0.000 0.998 202 G CA -0.532 44.553 45.100 -0.026 0.000 0.668 202 G HN 0.304 nan 8.290 nan 0.000 0.516 203 F N 1.305 121.292 119.950 0.063 0.000 2.595 203 F HA 0.272 4.801 4.527 0.002 0.000 0.359 203 F C 1.582 177.507 175.800 0.208 0.000 1.147 203 F CA 0.793 58.865 58.000 0.120 0.000 1.341 203 F CB 0.624 39.723 39.000 0.164 0.000 1.104 203 F HN 0.040 nan 8.300 nan 0.000 0.603 204 D N 0.855 121.432 120.400 0.295 0.000 2.301 204 D HA 0.095 4.737 4.640 0.003 0.000 0.206 204 D C -0.186 176.077 176.300 -0.062 0.000 0.979 204 D CA 0.951 55.035 54.000 0.140 0.000 0.874 204 D CB 0.700 41.513 40.800 0.022 0.000 0.968 204 D HN 0.071 nan 8.370 nan 0.000 0.510 205 V N 0.632 120.479 119.914 -0.112 0.000 2.932 205 V HA 0.290 4.411 4.120 0.003 0.000 0.307 205 V C -0.537 175.415 176.094 -0.237 0.000 1.147 205 V CA -0.854 61.182 62.300 -0.440 0.000 0.951 205 V CB 2.336 33.670 31.823 -0.815 0.000 1.031 205 V HN 0.051 nan 8.190 nan 0.000 0.426 206 T N 0.692 115.094 114.554 -0.254 0.000 2.792 206 T HA 0.681 5.032 4.350 0.003 0.000 0.280 206 T C -0.598 174.046 174.700 -0.092 0.000 0.990 206 T CA -0.641 61.407 62.100 -0.086 0.000 0.960 206 T CB 1.575 70.495 68.868 0.087 0.000 0.939 206 T HN 0.625 nan 8.240 nan 0.000 0.439 207 V N 3.164 123.027 119.914 -0.085 0.000 2.607 207 V HA 0.557 4.678 4.120 0.003 0.000 0.289 207 V C -0.305 175.833 176.094 0.072 0.000 1.053 207 V CA -0.362 61.923 62.300 -0.026 0.000 0.996 207 V CB 0.099 31.883 31.823 -0.064 0.000 0.995 207 V HN 1.227 nan 8.190 nan 0.000 0.476 208 C N 5.985 125.354 119.300 0.114 0.000 2.614 208 C HA 0.533 4.995 4.460 0.003 0.000 0.320 208 C C 1.168 176.304 174.990 0.245 0.000 1.200 208 C CA -0.591 58.522 59.018 0.158 0.000 1.700 208 C CB 1.389 29.203 27.740 0.123 0.000 2.275 208 C HN 0.907 nan 8.230 nan 0.000 0.492 209 I N -1.148 119.560 120.570 0.230 0.000 4.082 209 I HA 0.345 4.517 4.170 0.003 0.000 0.337 209 I C 0.307 176.558 176.117 0.224 0.000 1.352 209 I CA 0.584 62.024 61.300 0.233 0.000 1.097 209 I CB -0.078 38.012 38.000 0.150 0.000 1.048 209 I HN 0.637 nan 8.210 nan 0.000 0.393 210 H N 2.163 121.289 119.070 0.092 0.000 2.954 210 H HA 0.302 4.859 4.556 0.003 0.000 0.361 210 H C -2.402 172.962 175.328 0.059 0.000 1.122 210 H CA -1.217 54.871 56.048 0.067 0.000 1.217 210 H CB 2.901 32.696 29.762 0.054 0.000 1.776 210 H HN -0.247 nan 8.280 nan 0.000 0.533 211 P HA -0.187 nan 4.420 nan 0.000 0.218 211 P C 1.265 178.635 177.300 0.116 0.000 1.146 211 P CA 1.631 64.715 63.100 -0.027 0.000 0.813 211 P CB 0.127 31.751 31.700 -0.126 0.000 0.778 212 S N -0.406 115.491 115.700 0.329 0.000 2.442 212 S HA -0.178 4.294 4.470 0.003 0.000 0.236 212 S C 2.004 176.689 174.600 0.141 0.000 1.007 212 S CA 0.778 59.117 58.200 0.232 0.000 0.965 212 S CB -1.123 62.210 63.200 0.222 0.000 0.773 212 S HN 0.268 nan 8.310 nan 0.000 0.504 213 Q N 0.286 120.180 119.800 0.157 0.000 2.297 213 Q HA 0.066 4.407 4.340 0.003 0.000 0.204 213 Q C 1.878 177.925 176.000 0.080 0.000 0.962 213 Q CA 0.759 56.623 55.803 0.101 0.000 0.879 213 Q CB -0.293 28.515 28.738 0.117 0.000 0.947 213 Q HN 0.502 nan 8.270 nan 0.000 0.462 214 I N 1.081 121.698 120.570 0.077 0.000 2.127 214 I HA -0.187 3.984 4.170 0.003 0.000 0.241 214 I C -0.646 175.503 176.117 0.054 0.000 1.075 214 I CA 1.379 62.714 61.300 0.059 0.000 1.334 214 I CB -2.272 35.754 38.000 0.044 0.000 1.040 214 I HN 0.082 nan 8.210 nan 0.000 0.405 215 P HA -0.137 nan 4.420 nan 0.000 0.216 215 P C 2.201 179.533 177.300 0.052 0.000 1.150 215 P CA 1.192 64.320 63.100 0.047 0.000 0.837 215 P CB -0.090 31.634 31.700 0.041 0.000 0.786 216 V N -0.821 119.123 119.914 0.050 0.000 2.379 216 V HA -0.155 3.966 4.120 0.003 0.000 0.245 216 V C 2.061 178.201 176.094 0.076 0.000 1.044 216 V CA 1.714 64.041 62.300 0.045 0.000 1.036 216 V CB -0.966 30.870 31.823 0.020 0.000 0.664 216 V HN -0.099 nan 8.190 nan 0.000 0.453 217 V N 0.753 120.723 119.914 0.094 0.000 2.295 217 V HA -0.242 3.880 4.120 0.003 0.000 0.246 217 V C 2.783 178.995 176.094 0.196 0.000 1.049 217 V CA 2.730 65.127 62.300 0.163 0.000 1.024 217 V CB -0.886 30.997 31.823 0.099 0.000 0.648 217 V HN 0.518 nan 8.190 nan 0.000 0.447 218 R N -0.165 120.399 120.500 0.106 0.000 2.120 218 R HA -0.172 4.170 4.340 0.003 0.000 0.234 218 R C 2.424 178.802 176.300 0.129 0.000 1.123 218 R CA 1.562 57.722 56.100 0.099 0.000 0.975 218 R CB -0.291 30.044 30.300 0.058 0.000 0.866 218 R HN 0.470 nan 8.270 nan 0.000 0.446 219 K N 0.524 120.986 120.400 0.104 0.000 2.062 219 K HA -0.046 4.275 4.320 0.003 0.000 0.205 219 K C 2.033 178.686 176.600 0.088 0.000 1.051 219 K CA 1.143 57.479 56.287 0.081 0.000 0.941 219 K CB -0.038 32.493 32.500 0.052 0.000 0.719 219 K HN 0.136 nan 8.250 nan 0.000 0.440 220 A N 0.280 123.163 122.820 0.105 0.000 1.940 220 A HA -0.166 4.156 4.320 0.003 0.000 0.219 220 A C 1.399 178.990 177.584 0.012 0.000 1.176 220 A CA 1.251 53.316 52.037 0.048 0.000 0.631 220 A CB -0.673 18.352 19.000 0.041 0.000 0.814 220 A HN 0.456 nan 8.150 nan 0.000 0.446 221 Y N -0.364 119.952 120.300 0.026 0.000 2.471 221 Y HA 0.341 4.893 4.550 0.002 0.000 0.286 221 Y C 2.290 178.208 175.900 0.030 0.000 1.188 221 Y CA -0.269 57.851 58.100 0.033 0.000 1.286 221 Y CB -0.523 37.961 38.460 0.040 0.000 1.072 221 Y HN 0.367 nan 8.280 nan 0.000 0.517 222 A N 1.208 124.110 122.820 0.136 0.000 1.837 222 A HA -0.049 4.273 4.320 0.003 0.000 0.216 222 A C 1.994 179.620 177.584 0.069 0.000 1.210 222 A CA 1.059 53.151 52.037 0.091 0.000 0.632 222 A CB -1.426 17.611 19.000 0.060 0.000 0.843 222 A HN 0.395 nan 8.150 nan 0.000 0.448 223 A N 0.000 122.846 122.820 0.044 0.000 2.254 223 A HA 0.000 4.322 4.320 0.003 0.000 0.244 223 A CA 0.000 52.056 52.037 0.031 0.000 0.836 223 A CB 0.000 19.011 19.000 0.018 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486