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 2b2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDGNVAWIL ASTALVMLMV PGVGFFYAGM VRRKNAVNMI ALSFISLIIT DATA SEQUENCE VLLWIFYGYS VSFGNDISGI IGGLNYALLS GVKGEDLLFM MYQMMFAAVT DATA SEQUENCE IAILTSAIAE RAKVSSFILL SALWLTFVYA PFAHWLWGGG WLAKLGALDF DATA SEQUENCE AGGMVVHISS GFAALAVAMT IGKRAGFEEY SIEPHSIPLT LIGAALLWFG DATA SEQUENCE WFGFNGGSAL AANDVAINAV VVTNTSAAVA GFVWMVIGWI KGKPGSLGIV DATA SEQUENCE SGAIAGLAAI TPAAGFVDVK GAIVIGLVAG IVCYLAMDFR IKKKIDESLD DATA SEQUENCE AWAIHGIGGL WGSVAVGILA NPEVNGYAGL LFGNPQLLVS QLIAVASTTA DATA SEQUENCE YAFLVTLILA KAVDAAVGLR VSSQEEYVGL DLSQHEEVAY T 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N 2.164 117.864 115.700 0.001 0.000 3.576 2 S HA -0.102 4.368 4.470 -0.001 0.000 0.658 2 S C 0.255 174.861 174.600 0.011 0.000 0.560 2 S CA 0.654 58.858 58.200 0.006 0.000 1.438 2 S CB -0.316 62.889 63.200 0.008 0.000 0.937 2 S HN 0.561 nan 8.310 nan 0.000 0.998 3 D N 3.886 124.293 120.400 0.012 0.000 2.178 3 D HA -0.019 4.621 4.640 -0.001 0.000 0.201 3 D C 2.124 178.442 176.300 0.030 0.000 0.980 3 D CA 1.543 55.552 54.000 0.016 0.000 0.842 3 D CB -0.843 39.965 40.800 0.014 0.000 0.948 3 D HN 0.772 nan 8.370 nan 0.000 0.472 4 G N 1.267 110.086 108.800 0.032 0.000 2.446 4 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 4 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 4 G C 1.673 176.624 174.900 0.085 0.000 1.168 4 G CA 0.570 45.699 45.100 0.048 0.000 0.771 4 G HN 0.172 nan 8.290 nan 0.000 0.551 5 N N 0.334 119.074 118.700 0.066 0.000 2.120 5 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 5 N C 2.331 177.881 175.510 0.066 0.000 1.024 5 N CA 1.093 54.195 53.050 0.086 0.000 0.852 5 N CB -0.619 37.894 38.487 0.043 0.000 1.003 5 N HN 0.196 nan 8.380 nan 0.000 0.424 6 V N 1.572 121.502 119.914 0.027 0.000 2.343 6 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 6 V C 2.408 178.506 176.094 0.007 0.000 1.051 6 V CA 1.734 64.031 62.300 -0.006 0.000 1.036 6 V CB -1.046 30.772 31.823 -0.010 0.000 0.654 6 V HN 0.294 nan 8.190 nan 0.000 0.451 7 A N -0.349 122.503 122.820 0.054 0.000 1.873 7 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 7 A C 2.199 179.864 177.584 0.135 0.000 1.193 7 A CA 2.271 54.357 52.037 0.082 0.000 0.629 7 A CB -1.049 18.013 19.000 0.104 0.000 0.826 7 A HN 0.784 nan 8.150 nan 0.000 0.447 8 W N 0.323 121.596 121.300 -0.045 0.000 2.363 8 W HA -0.173 4.486 4.660 -0.001 0.000 0.296 8 W C 1.452 177.914 176.519 -0.096 0.000 1.212 8 W CA 1.389 58.704 57.345 -0.050 0.000 1.260 8 W CB -0.033 29.402 29.460 -0.041 0.000 1.131 8 W HN 0.280 nan 8.180 nan 0.000 0.530 9 I N 0.776 121.160 120.570 -0.310 0.000 2.617 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.256 9 I C 2.387 178.259 176.117 -0.408 0.000 1.167 9 I CA 0.986 61.957 61.300 -0.549 0.000 1.469 9 I CB -1.455 36.283 38.000 -0.436 0.000 1.098 9 I HN 0.079 nan 8.210 nan 0.000 0.436 10 L N 0.761 121.848 121.223 -0.226 0.000 2.027 10 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 10 L C 2.808 179.579 176.870 -0.165 0.000 1.074 10 L CA 1.413 56.165 54.840 -0.146 0.000 0.745 10 L CB -0.555 41.461 42.059 -0.071 0.000 0.898 10 L HN 0.180 nan 8.230 nan 0.000 0.433 11 A N -0.775 121.932 122.820 -0.189 0.000 1.877 11 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 11 A C 2.468 179.848 177.584 -0.341 0.000 1.186 11 A CA 2.025 53.951 52.037 -0.185 0.000 0.620 11 A CB -0.691 18.270 19.000 -0.065 0.000 0.822 11 A HN 0.365 nan 8.150 nan 0.000 0.443 12 S N -0.364 114.940 115.700 -0.659 0.000 2.400 12 S HA -0.136 4.333 4.470 -0.001 0.000 0.232 12 S C 1.987 176.485 174.600 -0.171 0.000 1.025 12 S CA 1.756 59.604 58.200 -0.585 0.000 0.993 12 S CB -0.525 62.140 63.200 -0.891 0.000 0.808 12 S HN 0.710 nan 8.310 nan 0.000 0.478 13 T N 2.206 116.684 114.554 -0.127 0.000 2.777 13 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 13 T C 2.171 176.843 174.700 -0.046 0.000 1.040 13 T CA 1.200 63.322 62.100 0.037 0.000 1.141 13 T CB -0.463 68.406 68.868 0.001 0.000 0.868 13 T HN 0.477 nan 8.240 nan 0.000 0.444 14 A N 1.225 123.999 122.820 -0.077 0.000 1.902 14 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 14 A C 2.303 179.846 177.584 -0.068 0.000 1.181 14 A CA 1.159 53.162 52.037 -0.056 0.000 0.623 14 A CB -0.840 18.140 19.000 -0.034 0.000 0.818 14 A HN 0.470 nan 8.150 nan 0.000 0.443 15 L N -0.561 120.593 121.223 -0.115 0.000 2.046 15 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 15 L C 2.501 179.286 176.870 -0.140 0.000 1.077 15 L CA 1.225 55.967 54.840 -0.163 0.000 0.747 15 L CB -0.579 41.335 42.059 -0.242 0.000 0.896 15 L HN 0.256 nan 8.230 nan 0.000 0.432 16 V N -0.435 119.395 119.914 -0.140 0.000 2.515 16 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 16 V C 2.414 178.380 176.094 -0.212 0.000 1.058 16 V CA 1.435 63.609 62.300 -0.211 0.000 1.064 16 V CB -0.444 31.191 31.823 -0.314 0.000 0.675 16 V HN 0.478 nan 8.190 nan 0.000 0.461 17 M N 0.083 119.587 119.600 -0.159 0.000 2.117 17 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 17 M C 2.151 178.360 176.300 -0.150 0.000 1.065 17 M CA 2.121 57.329 55.300 -0.153 0.000 1.114 17 M CB -0.695 31.843 32.600 -0.102 0.000 1.361 17 M HN 0.394 nan 8.290 nan 0.000 0.408 18 L N 1.168 122.335 121.223 -0.094 0.000 2.191 18 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 18 L C 2.196 179.007 176.870 -0.098 0.000 1.103 18 L CA 1.668 56.481 54.840 -0.046 0.000 0.769 18 L CB -0.593 41.507 42.059 0.068 0.000 0.908 18 L HN 0.356 nan 8.230 nan 0.000 0.438 19 M N -2.240 117.268 119.600 -0.154 0.000 2.358 19 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 19 M C 1.933 178.058 176.300 -0.291 0.000 1.064 19 M CA 0.936 56.108 55.300 -0.215 0.000 1.093 19 M CB -0.296 32.114 32.600 -0.316 0.000 1.401 19 M HN 0.152 nan 8.290 nan 0.000 0.440 20 V N 1.236 120.963 119.914 -0.312 0.000 2.244 20 V HA -0.159 3.961 4.120 -0.001 0.000 0.244 20 V C -0.489 175.310 176.094 -0.492 0.000 1.042 20 V CA 1.975 64.053 62.300 -0.370 0.000 1.006 20 V CB -2.093 29.521 31.823 -0.350 0.000 0.641 20 V HN 0.298 nan 8.190 nan 0.000 0.446 21 P HA -0.078 nan 4.420 nan 0.000 0.221 21 P C 1.761 178.512 177.300 -0.914 0.000 1.150 21 P CA 1.825 64.345 63.100 -0.967 0.000 0.800 21 P CB -0.249 30.843 31.700 -1.012 0.000 0.787 22 G N 0.812 109.361 108.800 -0.418 0.000 2.469 22 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 22 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 22 G C 1.723 176.510 174.900 -0.188 0.000 1.150 22 G CA 0.830 45.852 45.100 -0.129 0.000 0.763 22 G HN 0.170 nan 8.290 nan 0.000 0.561 23 V N 1.538 121.258 119.914 -0.323 0.000 2.343 23 V HA -0.088 4.032 4.120 -0.001 0.000 0.247 23 V C 3.156 179.031 176.094 -0.365 0.000 1.051 23 V CA 2.034 64.098 62.300 -0.393 0.000 1.036 23 V CB -1.054 30.495 31.823 -0.457 0.000 0.654 23 V HN 0.456 nan 8.190 nan 0.000 0.451 24 G N -0.676 107.885 108.800 -0.398 0.000 2.440 24 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 24 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 24 G C 1.530 176.374 174.900 -0.094 0.000 1.154 24 G CA 0.983 45.912 45.100 -0.286 0.000 0.767 24 G HN 0.523 nan 8.290 nan 0.000 0.552 25 F N -0.686 119.301 119.950 0.061 0.000 2.163 25 F HA 0.103 4.630 4.527 -0.001 0.000 0.297 25 F C 2.306 178.178 175.800 0.120 0.000 1.094 25 F CA 0.373 58.435 58.000 0.104 0.000 1.290 25 F CB -0.342 38.718 39.000 0.100 0.000 1.017 25 F HN 0.106 nan 8.300 nan 0.000 0.483 26 F N 0.547 120.573 119.950 0.126 0.000 2.065 26 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 26 F C 2.208 178.103 175.800 0.159 0.000 1.112 26 F CA 1.576 59.615 58.000 0.066 0.000 1.212 26 F CB -0.819 38.121 39.000 -0.100 0.000 0.975 26 F HN -0.096 nan 8.300 nan 0.000 0.476 27 Y N 0.215 120.551 120.300 0.061 0.000 2.220 27 Y HA 0.032 4.581 4.550 -0.000 0.000 0.291 27 Y C 2.653 178.549 175.900 -0.006 0.000 1.129 27 Y CA 0.511 58.591 58.100 -0.034 0.000 1.161 27 Y CB -1.698 36.780 38.460 0.030 0.000 0.997 27 Y HN 0.145 nan 8.280 nan 0.000 0.522 28 A N 0.286 123.255 122.820 0.248 0.000 1.917 28 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 28 A C 2.642 180.408 177.584 0.305 0.000 1.182 28 A CA 2.028 54.220 52.037 0.257 0.000 0.633 28 A CB -1.466 17.716 19.000 0.303 0.000 0.819 28 A HN 0.465 nan 8.150 nan 0.000 0.448 29 G N -1.140 107.755 108.800 0.158 0.000 2.471 29 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.219 29 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.219 29 G C 1.449 176.324 174.900 -0.043 0.000 1.125 29 G CA 1.012 46.089 45.100 -0.038 0.000 0.775 29 G HN 0.527 nan 8.290 nan 0.000 0.548 30 M N 0.540 120.141 119.600 0.003 0.000 2.556 30 M HA 0.191 4.670 4.480 -0.001 0.000 0.245 30 M C 0.909 177.247 176.300 0.063 0.000 1.128 30 M CA -0.066 55.229 55.300 -0.008 0.000 1.069 30 M CB 0.503 33.061 32.600 -0.070 0.000 1.469 30 M HN 0.129 nan 8.290 nan 0.000 0.494 31 V N -1.673 118.327 119.914 0.142 0.000 3.336 31 V HA 0.486 4.606 4.120 -0.001 0.000 0.314 31 V C 0.220 176.428 176.094 0.190 0.000 1.088 31 V CA -1.274 61.099 62.300 0.121 0.000 1.033 31 V CB 0.931 32.795 31.823 0.069 0.000 1.181 31 V HN 0.165 nan 8.190 nan 0.000 0.449 32 R N -0.068 120.485 120.500 0.088 0.000 2.641 32 R HA 0.323 4.663 4.340 -0.001 0.000 0.269 32 R C 1.612 177.860 176.300 -0.086 0.000 1.074 32 R CA -0.059 56.076 56.100 0.057 0.000 1.133 32 R CB 0.335 30.654 30.300 0.032 0.000 1.029 32 R HN 0.778 nan 8.270 nan 0.000 0.488 33 R N 2.194 122.625 120.500 -0.115 0.000 2.133 33 R HA -0.227 4.112 4.340 -0.001 0.000 0.247 33 R C 1.433 177.643 176.300 -0.150 0.000 1.151 33 R CA 2.273 58.225 56.100 -0.246 0.000 0.971 33 R CB -0.022 30.271 30.300 -0.011 0.000 0.866 33 R HN 0.557 nan 8.270 nan 0.000 0.447 34 K N -1.046 119.304 120.400 -0.084 0.000 2.515 34 K HA -0.034 4.286 4.320 -0.001 0.000 0.196 34 K C 0.465 177.029 176.600 -0.061 0.000 1.038 34 K CA 1.206 57.452 56.287 -0.068 0.000 0.967 34 K CB 0.188 32.645 32.500 -0.072 0.000 0.780 34 K HN 0.158 nan 8.250 nan 0.000 0.483 35 N N 0.090 118.746 118.700 -0.073 0.000 2.170 35 N HA 0.157 4.897 4.740 -0.001 0.000 0.222 35 N C 0.898 176.380 175.510 -0.047 0.000 1.218 35 N CA 0.421 53.449 53.050 -0.037 0.000 0.889 35 N CB 1.125 39.602 38.487 -0.017 0.000 1.083 35 N HN 0.253 nan 8.380 nan 0.000 0.520 36 A N 0.742 123.489 122.820 -0.122 0.000 1.865 36 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 36 A C 2.227 179.784 177.584 -0.045 0.000 1.191 36 A CA 1.473 53.458 52.037 -0.088 0.000 0.623 36 A CB -0.703 18.160 19.000 -0.229 0.000 0.826 36 A HN 0.043 nan 8.150 nan 0.000 0.444 37 V N 0.888 120.730 119.914 -0.120 0.000 2.332 37 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 37 V C 2.465 178.434 176.094 -0.207 0.000 1.055 37 V CA 2.457 64.657 62.300 -0.166 0.000 1.038 37 V CB -1.194 30.495 31.823 -0.225 0.000 0.651 37 V HN 0.798 nan 8.190 nan 0.000 0.450 38 N N -0.162 118.468 118.700 -0.116 0.000 2.069 38 N HA -0.245 4.495 4.740 -0.001 0.000 0.191 38 N C 1.708 177.221 175.510 0.004 0.000 1.031 38 N CA 2.048 55.112 53.050 0.024 0.000 0.852 38 N CB -0.293 38.310 38.487 0.194 0.000 1.018 38 N HN 0.297 nan 8.380 nan 0.000 0.423 39 M N 0.060 119.665 119.600 0.008 0.000 2.149 39 M HA 0.025 4.505 4.480 -0.001 0.000 0.261 39 M C 1.589 177.910 176.300 0.034 0.000 1.064 39 M CA 1.352 56.667 55.300 0.025 0.000 1.102 39 M CB -0.258 32.386 32.600 0.073 0.000 1.369 39 M HN 0.320 nan 8.290 nan 0.000 0.408 40 I N -1.149 119.451 120.570 0.051 0.000 2.277 40 I HA -0.159 4.011 4.170 -0.001 0.000 0.243 40 I C 2.359 178.550 176.117 0.122 0.000 1.094 40 I CA 0.872 62.219 61.300 0.080 0.000 1.393 40 I CB -0.889 37.229 38.000 0.197 0.000 1.078 40 I HN 0.275 nan 8.210 nan 0.000 0.417 41 A N 1.474 124.317 122.820 0.038 0.000 1.917 41 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 41 A C 2.336 179.989 177.584 0.115 0.000 1.182 41 A CA 1.607 53.666 52.037 0.037 0.000 0.633 41 A CB -1.002 17.853 19.000 -0.241 0.000 0.819 41 A HN 0.399 nan 8.150 nan 0.000 0.448 42 L N 0.338 121.580 121.223 0.033 0.000 2.079 42 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 42 L C 3.054 179.929 176.870 0.009 0.000 1.081 42 L CA 1.732 56.550 54.840 -0.036 0.000 0.752 42 L CB -0.521 41.375 42.059 -0.273 0.000 0.896 42 L HN 0.678 nan 8.230 nan 0.000 0.433 43 S N -0.636 115.038 115.700 -0.043 0.000 2.387 43 S HA -0.135 4.335 4.470 -0.001 0.000 0.226 43 S C 1.861 176.361 174.600 -0.165 0.000 1.026 43 S CA 0.742 58.852 58.200 -0.151 0.000 0.972 43 S CB -0.693 62.312 63.200 -0.325 0.000 0.814 43 S HN 0.284 nan 8.310 nan 0.000 0.477 44 F N 1.781 121.688 119.950 -0.071 0.000 2.146 44 F HA 0.203 4.730 4.527 -0.001 0.000 0.298 44 F C 2.273 178.075 175.800 0.003 0.000 1.096 44 F CA 0.933 58.905 58.000 -0.046 0.000 1.275 44 F CB -0.390 38.585 39.000 -0.042 0.000 1.008 44 F HN 0.155 nan 8.300 nan 0.000 0.480 45 I N -0.858 119.853 120.570 0.234 0.000 2.208 45 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 45 I C 2.398 178.613 176.117 0.162 0.000 1.097 45 I CA 1.297 62.718 61.300 0.202 0.000 1.363 45 I CB -0.690 37.468 38.000 0.264 0.000 1.051 45 I HN 0.029 nan 8.210 nan 0.000 0.413 46 S N 0.906 116.719 115.700 0.188 0.000 2.374 46 S HA -0.215 4.254 4.470 -0.001 0.000 0.227 46 S C 1.894 176.492 174.600 -0.003 0.000 1.037 46 S CA 1.531 59.800 58.200 0.115 0.000 1.024 46 S CB -0.477 62.790 63.200 0.111 0.000 0.861 46 S HN 0.309 nan 8.310 nan 0.000 0.456 47 L N 1.932 123.135 121.223 -0.033 0.000 1.976 47 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 47 L C 1.992 178.850 176.870 -0.021 0.000 1.071 47 L CA 1.617 56.414 54.840 -0.071 0.000 0.746 47 L CB -0.740 41.258 42.059 -0.100 0.000 0.890 47 L HN 0.285 nan 8.230 nan 0.000 0.432 48 I N -0.901 119.689 120.570 0.034 0.000 2.118 48 I HA -0.347 3.823 4.170 -0.001 0.000 0.241 48 I C 2.384 178.520 176.117 0.032 0.000 1.070 48 I CA 1.436 62.763 61.300 0.045 0.000 1.327 48 I CB -0.425 37.619 38.000 0.074 0.000 1.034 48 I HN 0.265 nan 8.210 nan 0.000 0.405 49 I N 0.602 121.189 120.570 0.028 0.000 2.163 49 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 49 I C 2.624 178.745 176.117 0.007 0.000 1.085 49 I CA 1.828 63.137 61.300 0.015 0.000 1.347 49 I CB -0.970 37.020 38.000 -0.018 0.000 1.044 49 I HN 0.189 nan 8.210 nan 0.000 0.408 50 T N 0.058 114.598 114.554 -0.024 0.000 2.684 50 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 50 T C 2.120 176.828 174.700 0.013 0.000 1.036 50 T CA 1.769 63.844 62.100 -0.041 0.000 1.148 50 T CB -0.491 68.296 68.868 -0.135 0.000 0.863 50 T HN 0.121 nan 8.240 nan 0.000 0.436 51 V N 1.601 121.514 119.914 -0.002 0.000 2.287 51 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 51 V C 2.488 178.646 176.094 0.107 0.000 1.053 51 V CA 1.633 63.958 62.300 0.042 0.000 1.027 51 V CB -0.780 31.051 31.823 0.014 0.000 0.646 51 V HN 0.438 nan 8.190 nan 0.000 0.447 52 L N -0.842 120.430 121.223 0.081 0.000 1.994 52 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 52 L C 2.445 179.397 176.870 0.137 0.000 1.071 52 L CA 1.597 56.494 54.840 0.096 0.000 0.745 52 L CB -0.670 41.433 42.059 0.073 0.000 0.892 52 L HN 0.268 nan 8.230 nan 0.000 0.431 53 L N -1.340 119.940 121.223 0.096 0.000 2.083 53 L HA -0.266 4.073 4.340 -0.001 0.000 0.209 53 L C 2.523 179.312 176.870 -0.136 0.000 1.083 53 L CA 1.420 56.236 54.840 -0.040 0.000 0.752 53 L CB -0.649 41.345 42.059 -0.108 0.000 0.899 53 L HN 0.528 nan 8.230 nan 0.000 0.433 54 W N 0.956 122.164 121.300 -0.153 0.000 2.358 54 W HA -0.240 4.420 4.660 -0.001 0.000 0.303 54 W C 2.325 178.848 176.519 0.006 0.000 1.208 54 W CA 1.264 58.558 57.345 -0.084 0.000 1.274 54 W CB 0.128 29.567 29.460 -0.035 0.000 1.138 54 W HN 0.070 nan 8.180 nan 0.000 0.515 55 I N 0.008 120.687 120.570 0.182 0.000 2.163 55 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 55 I C 2.504 178.721 176.117 0.167 0.000 1.081 55 I CA 1.419 62.795 61.300 0.126 0.000 1.353 55 I CB -1.865 36.216 38.000 0.134 0.000 1.054 55 I HN -0.013 nan 8.210 nan 0.000 0.407 56 F N 1.390 121.337 119.950 -0.005 0.000 2.043 56 F HA -0.384 4.143 4.527 -0.001 0.000 0.297 56 F C 2.288 178.167 175.800 0.131 0.000 1.121 56 F CA 2.331 60.373 58.000 0.070 0.000 1.199 56 F CB 0.033 39.106 39.000 0.122 0.000 0.968 56 F HN 0.257 nan 8.300 nan 0.000 0.478 57 Y N -3.397 116.855 120.300 -0.080 0.000 2.633 57 Y HA 0.401 4.950 4.550 -0.001 0.000 0.298 57 Y C 1.560 177.310 175.900 -0.251 0.000 0.951 57 Y CA 0.119 58.067 58.100 -0.253 0.000 1.079 57 Y CB -1.077 37.047 38.460 -0.559 0.000 1.430 57 Y HN -0.055 nan 8.280 nan 0.000 0.590 58 G N 1.512 109.850 108.800 -0.771 0.000 2.476 58 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.218 58 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.218 58 G C 1.400 175.806 174.900 -0.823 0.000 1.164 58 G CA 1.789 46.546 45.100 -0.571 0.000 0.768 58 G HN 0.535 nan 8.290 nan 0.000 0.560 59 Y N 1.564 121.054 120.300 -1.349 0.000 2.181 59 Y HA -0.117 4.433 4.550 -0.001 0.000 0.288 59 Y C 3.128 178.821 175.900 -0.344 0.000 1.146 59 Y CA 1.705 58.999 58.100 -1.344 0.000 1.164 59 Y CB -0.641 37.184 38.460 -1.059 0.000 0.982 59 Y HN 0.240 nan 8.280 nan 0.000 0.515 60 S N -0.906 114.647 115.700 -0.245 0.000 2.356 60 S HA -0.167 4.303 4.470 -0.001 0.000 0.223 60 S C 2.068 176.561 174.600 -0.179 0.000 1.032 60 S CA 1.590 59.736 58.200 -0.090 0.000 1.005 60 S CB -0.820 62.397 63.200 0.028 0.000 0.867 60 S HN 0.302 nan 8.310 nan 0.000 0.449 61 V N 1.226 121.028 119.914 -0.186 0.000 2.594 61 V HA -0.082 4.037 4.120 -0.001 0.000 0.253 61 V C 2.468 178.414 176.094 -0.248 0.000 1.069 61 V CA 1.968 64.156 62.300 -0.187 0.000 1.082 61 V CB -0.670 31.091 31.823 -0.104 0.000 0.680 61 V HN 0.454 nan 8.190 nan 0.000 0.469 62 S N -0.879 114.647 115.700 -0.291 0.000 2.387 62 S HA 0.127 4.597 4.470 -0.001 0.000 0.221 62 S C 1.183 175.465 174.600 -0.530 0.000 1.041 62 S CA 0.947 58.912 58.200 -0.391 0.000 0.959 62 S CB -0.085 62.923 63.200 -0.320 0.000 0.843 62 S HN 0.597 nan 8.310 nan 0.000 0.488 63 F N 1.193 121.053 119.950 -0.150 0.000 2.735 63 F HA 0.437 4.964 4.527 -0.000 0.000 0.308 63 F C 1.201 177.036 175.800 0.059 0.000 1.112 63 F CA -0.760 57.231 58.000 -0.014 0.000 1.235 63 F CB 0.014 38.967 39.000 -0.079 0.000 1.027 63 F HN 0.119 nan 8.300 nan 0.000 0.528 64 G N -0.118 108.722 108.800 0.067 0.000 2.525 64 G HA2 0.159 4.118 3.960 -0.001 0.000 0.287 64 G HA3 0.159 4.118 3.960 -0.001 0.000 0.287 64 G C -0.295 174.564 174.900 -0.067 0.000 1.350 64 G CA -0.873 44.156 45.100 -0.118 0.000 1.039 64 G HN 0.242 nan 8.290 nan 0.000 0.513 65 N N 0.933 119.528 118.700 -0.175 0.000 2.219 65 N HA -0.041 4.699 4.740 -0.001 0.000 0.263 65 N C -0.229 175.271 175.510 -0.017 0.000 1.269 65 N CA 0.402 53.409 53.050 -0.073 0.000 0.831 65 N CB 0.601 39.021 38.487 -0.111 0.000 1.059 65 N HN 0.484 nan 8.380 nan 0.000 0.475 66 D N 2.304 122.755 120.400 0.084 0.000 2.351 66 D HA 0.140 4.780 4.640 -0.001 0.000 0.251 66 D C -0.730 175.597 176.300 0.045 0.000 1.137 66 D CA -0.318 53.768 54.000 0.144 0.000 0.879 66 D CB 0.741 41.704 40.800 0.272 0.000 1.181 66 D HN 0.368 nan 8.370 nan 0.000 0.448 67 I N 0.790 121.359 120.570 -0.001 0.000 2.411 67 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 67 I C -0.016 176.106 176.117 0.009 0.000 1.012 67 I CA -0.296 60.996 61.300 -0.014 0.000 1.119 67 I CB 1.383 39.351 38.000 -0.053 0.000 1.261 67 I HN 0.384 nan 8.210 nan 0.000 0.448 68 S N 4.461 120.168 115.700 0.012 0.000 3.521 68 S HA -0.180 4.290 4.470 -0.001 0.000 0.328 68 S C 1.397 176.006 174.600 0.015 0.000 1.165 68 S CA 1.332 59.528 58.200 -0.007 0.000 0.941 68 S CB -1.874 61.300 63.200 -0.043 0.000 0.951 68 S HN 2.253 nan 8.310 nan 0.000 0.539 69 G N 0.552 109.422 108.800 0.116 0.000 2.205 69 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.269 69 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.269 69 G C 0.642 175.750 174.900 0.346 0.000 0.977 69 G CA 0.807 46.042 45.100 0.225 0.000 0.652 69 G HN 1.207 nan 8.290 nan 0.000 0.539 70 I N -2.633 118.073 120.570 0.226 0.000 3.526 70 I HA 0.645 4.815 4.170 -0.001 0.000 0.294 70 I C 0.758 177.157 176.117 0.471 0.000 1.229 70 I CA 0.537 62.054 61.300 0.363 0.000 1.408 70 I CB -0.204 37.865 38.000 0.115 0.000 1.127 70 I HN 0.228 nan 8.210 nan 0.000 0.439 71 I N 0.065 120.636 120.570 0.003 0.000 3.149 71 I HA 0.730 4.899 4.170 -0.001 0.000 0.310 71 I C -0.323 175.295 176.117 -0.832 0.000 1.343 71 I CA -0.360 60.685 61.300 -0.425 0.000 0.955 71 I CB 2.077 39.993 38.000 -0.139 0.000 1.309 71 I HN 0.072 nan 8.210 nan 0.000 0.478 72 G N 1.231 109.572 108.800 -0.765 0.000 2.434 72 G HA2 0.618 4.578 3.960 -0.001 0.000 0.330 72 G HA3 0.618 4.578 3.960 -0.001 0.000 0.330 72 G C -0.180 174.568 174.900 -0.252 0.000 1.155 72 G CA -0.233 44.590 45.100 -0.462 0.000 0.917 72 G HN 0.923 nan 8.290 nan 0.000 0.493 73 G N -1.192 107.493 108.800 -0.192 0.000 2.516 73 G HA2 0.392 4.352 3.960 -0.001 0.000 0.276 73 G HA3 0.392 4.352 3.960 -0.001 0.000 0.276 73 G C 0.493 175.299 174.900 -0.157 0.000 1.390 73 G CA -0.742 44.263 45.100 -0.159 0.000 1.050 73 G HN 0.531 nan 8.290 nan 0.000 0.519 74 L N 1.217 122.363 121.223 -0.129 0.000 2.791 74 L HA 0.136 4.476 4.340 -0.001 0.000 0.239 74 L C 1.849 178.670 176.870 -0.082 0.000 1.203 74 L CA -0.211 54.575 54.840 -0.091 0.000 1.002 74 L CB -0.148 41.867 42.059 -0.074 0.000 1.295 74 L HN 0.610 nan 8.230 nan 0.000 0.504 75 N N 0.045 118.633 118.700 -0.186 0.000 2.453 75 N HA -0.235 4.504 4.740 -0.001 0.000 0.183 75 N C 1.006 176.450 175.510 -0.111 0.000 1.041 75 N CA 1.316 54.234 53.050 -0.220 0.000 0.900 75 N CB -0.174 38.079 38.487 -0.389 0.000 0.961 75 N HN 0.498 nan 8.380 nan 0.000 0.443 76 Y N 0.528 120.857 120.300 0.047 0.000 2.555 76 Y HA 0.451 5.000 4.550 -0.001 0.000 0.259 76 Y C 1.152 177.117 175.900 0.109 0.000 1.179 76 Y CA -0.958 57.207 58.100 0.108 0.000 1.230 76 Y CB 0.467 39.029 38.460 0.169 0.000 1.146 76 Y HN 0.046 nan 8.280 nan 0.000 0.526 77 A N 1.125 124.066 122.820 0.201 0.000 2.540 77 A HA 0.071 4.391 4.320 -0.001 0.000 0.239 77 A C 1.142 178.854 177.584 0.213 0.000 1.061 77 A CA 0.011 52.163 52.037 0.190 0.000 0.758 77 A CB 0.094 19.186 19.000 0.154 0.000 0.991 77 A HN 0.629 nan 8.150 nan 0.000 0.502 78 L N 1.708 123.072 121.223 0.235 0.000 3.976 78 L HA -0.226 4.113 4.340 -0.001 0.000 0.418 78 L C 0.620 177.569 176.870 0.132 0.000 1.177 78 L CA 1.249 56.198 54.840 0.181 0.000 0.968 78 L CB -1.511 40.645 42.059 0.163 0.000 1.933 78 L HN 1.030 nan 8.230 nan 0.000 0.976 79 L N -1.567 119.743 121.223 0.145 0.000 4.001 79 L HA -0.217 4.123 4.340 -0.001 0.000 0.413 79 L C 0.917 177.862 176.870 0.125 0.000 1.185 79 L CA 0.928 55.830 54.840 0.105 0.000 0.963 79 L CB -1.797 40.271 42.059 0.015 0.000 1.976 79 L HN 0.543 nan 8.230 nan 0.000 0.939 80 S N 0.537 116.344 115.700 0.177 0.000 2.515 80 S HA 0.400 4.869 4.470 -0.001 0.000 0.285 80 S C 1.437 176.178 174.600 0.235 0.000 1.265 80 S CA 1.009 59.308 58.200 0.165 0.000 1.079 80 S CB 0.895 64.185 63.200 0.150 0.000 0.877 80 S HN 0.977 nan 8.310 nan 0.000 0.493 81 G N 3.067 111.964 108.800 0.162 0.000 2.179 81 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 81 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 81 G C 0.058 175.021 174.900 0.105 0.000 0.977 81 G CA 0.146 45.355 45.100 0.181 0.000 0.641 81 G HN 1.033 nan 8.290 nan 0.000 0.533 82 V N 1.471 121.391 119.914 0.010 0.000 2.368 82 V HA 0.577 4.696 4.120 -0.001 0.000 0.266 82 V C 0.467 176.517 176.094 -0.072 0.000 1.045 82 V CA 0.111 62.334 62.300 -0.128 0.000 0.899 82 V CB 1.064 32.766 31.823 -0.202 0.000 1.006 82 V HN 0.393 nan 8.190 nan 0.000 0.470 83 K N 2.699 123.064 120.400 -0.059 0.000 2.466 83 K HA 0.783 5.103 4.320 -0.001 0.000 0.260 83 K C 0.759 177.335 176.600 -0.041 0.000 1.011 83 K CA -0.296 55.968 56.287 -0.038 0.000 0.871 83 K CB 2.161 34.654 32.500 -0.011 0.000 1.404 83 K HN 0.740 nan 8.250 nan 0.000 0.450 84 G N 1.588 110.369 108.800 -0.032 0.000 2.634 84 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.309 84 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.309 84 G C 0.631 175.508 174.900 -0.039 0.000 1.265 84 G CA 0.883 45.965 45.100 -0.030 0.000 0.998 84 G HN 0.865 nan 8.290 nan 0.000 0.551 85 E N 0.575 120.753 120.200 -0.037 0.000 2.511 85 E HA 0.084 4.433 4.350 -0.001 0.000 0.196 85 E C 1.248 177.832 176.600 -0.027 0.000 1.066 85 E CA 1.026 57.404 56.400 -0.037 0.000 0.871 85 E CB -0.002 29.673 29.700 -0.041 0.000 0.863 85 E HN 0.438 nan 8.360 nan 0.000 0.520 86 D N 1.192 121.568 120.400 -0.041 0.000 2.183 86 D HA -0.022 4.618 4.640 -0.001 0.000 0.203 86 D C 1.826 178.093 176.300 -0.055 0.000 0.969 86 D CA 0.506 54.491 54.000 -0.026 0.000 0.842 86 D CB 0.011 40.768 40.800 -0.071 0.000 0.957 86 D HN 0.189 nan 8.370 nan 0.000 0.484 87 L N 0.052 121.218 121.223 -0.095 0.000 2.093 87 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 87 L C 2.102 178.908 176.870 -0.107 0.000 1.085 87 L CA 0.483 55.242 54.840 -0.135 0.000 0.755 87 L CB -0.075 41.927 42.059 -0.096 0.000 0.904 87 L HN 0.122 nan 8.230 nan 0.000 0.435 88 L N -1.026 120.163 121.223 -0.058 0.000 2.109 88 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 88 L C 2.197 179.053 176.870 -0.024 0.000 1.086 88 L CA 1.603 56.411 54.840 -0.052 0.000 0.760 88 L CB -0.701 41.323 42.059 -0.058 0.000 0.910 88 L HN 0.137 nan 8.230 nan 0.000 0.437 89 F N -0.505 119.355 119.950 -0.149 0.000 2.102 89 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 89 F C 2.476 178.201 175.800 -0.126 0.000 1.105 89 F CA 2.027 59.941 58.000 -0.143 0.000 1.239 89 F CB -0.398 38.496 39.000 -0.177 0.000 0.991 89 F HN 0.163 nan 8.300 nan 0.000 0.474 90 M N 0.088 119.533 119.600 -0.258 0.000 2.073 90 M HA -0.273 4.207 4.480 -0.001 0.000 0.258 90 M C 2.316 178.541 176.300 -0.126 0.000 1.070 90 M CA 2.264 57.291 55.300 -0.454 0.000 1.103 90 M CB -0.863 31.207 32.600 -0.883 0.000 1.321 90 M HN 0.425 nan 8.290 nan 0.000 0.405 91 M N -0.323 119.198 119.600 -0.132 0.000 2.108 91 M HA -0.227 4.252 4.480 -0.001 0.000 0.261 91 M C 1.965 178.201 176.300 -0.108 0.000 1.066 91 M CA 1.795 57.040 55.300 -0.093 0.000 1.107 91 M CB -1.119 31.439 32.600 -0.070 0.000 1.356 91 M HN 0.414 nan 8.290 nan 0.000 0.406 92 Y N 0.538 120.681 120.300 -0.262 0.000 2.145 92 Y HA -0.245 4.305 4.550 0.001 0.000 0.286 92 Y C 2.262 177.989 175.900 -0.288 0.000 1.145 92 Y CA 1.977 59.924 58.100 -0.255 0.000 1.148 92 Y CB -0.602 37.682 38.460 -0.294 0.000 0.981 92 Y HN 0.307 nan 8.280 nan 0.000 0.507 93 Q N -0.065 119.417 119.800 -0.530 0.000 2.124 93 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 93 Q C 2.520 178.107 176.000 -0.688 0.000 0.977 93 Q CA 1.881 57.300 55.803 -0.640 0.000 0.850 93 Q CB -0.636 27.809 28.738 -0.489 0.000 0.901 93 Q HN 0.663 nan 8.270 nan 0.000 0.429 94 M N -0.482 118.608 119.600 -0.850 0.000 2.144 94 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 94 M C 1.569 177.410 176.300 -0.764 0.000 1.067 94 M CA 1.344 55.814 55.300 -1.384 0.000 1.095 94 M CB 0.035 32.139 32.600 -0.827 0.000 1.365 94 M HN 0.113 nan 8.290 nan 0.000 0.406 95 M N -0.576 118.758 119.600 -0.444 0.000 2.296 95 M HA -0.096 4.384 4.480 -0.001 0.000 0.265 95 M C 1.825 177.936 176.300 -0.315 0.000 1.064 95 M CA 1.379 56.482 55.300 -0.327 0.000 1.109 95 M CB -1.355 31.095 32.600 -0.251 0.000 1.396 95 M HN 0.261 nan 8.290 nan 0.000 0.430 96 F N 0.764 120.400 119.950 -0.523 0.000 2.186 96 F HA -0.063 4.464 4.527 -0.001 0.000 0.299 96 F C 2.585 178.168 175.800 -0.362 0.000 1.090 96 F CA 1.273 59.062 58.000 -0.351 0.000 1.307 96 F CB -1.088 37.748 39.000 -0.273 0.000 1.019 96 F HN 0.160 nan 8.300 nan 0.000 0.489 97 A N -0.137 122.409 122.820 -0.458 0.000 1.898 97 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 97 A C 2.432 179.698 177.584 -0.529 0.000 1.181 97 A CA 1.645 53.143 52.037 -0.899 0.000 0.620 97 A CB -1.260 17.139 19.000 -1.002 0.000 0.819 97 A HN 0.282 nan 8.150 nan 0.000 0.442 98 A N -0.544 122.031 122.820 -0.408 0.000 1.902 98 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 98 A C 2.216 179.647 177.584 -0.255 0.000 1.181 98 A CA 1.797 53.662 52.037 -0.287 0.000 0.623 98 A CB -0.913 17.926 19.000 -0.268 0.000 0.818 98 A HN 0.386 nan 8.150 nan 0.000 0.443 99 V N -0.100 119.645 119.914 -0.281 0.000 2.427 99 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 99 V C 2.734 178.683 176.094 -0.241 0.000 1.051 99 V CA 2.399 64.528 62.300 -0.285 0.000 1.048 99 V CB -1.284 30.336 31.823 -0.338 0.000 0.666 99 V HN 0.624 nan 8.190 nan 0.000 0.456 100 T N 0.606 115.044 114.554 -0.193 0.000 2.652 100 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 100 T C 1.898 176.509 174.700 -0.148 0.000 1.039 100 T CA 1.617 63.654 62.100 -0.105 0.000 1.153 100 T CB -0.259 68.641 68.868 0.054 0.000 0.863 100 T HN 0.203 nan 8.240 nan 0.000 0.428 101 I N 1.709 122.189 120.570 -0.150 0.000 2.286 101 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 101 I C 2.881 178.979 176.117 -0.031 0.000 1.115 101 I CA 1.099 62.328 61.300 -0.118 0.000 1.392 101 I CB -1.606 36.359 38.000 -0.059 0.000 1.065 101 I HN 0.205 nan 8.210 nan 0.000 0.418 102 A N 1.019 123.793 122.820 -0.075 0.000 1.898 102 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 102 A C 2.366 179.940 177.584 -0.018 0.000 1.181 102 A CA 1.119 53.115 52.037 -0.068 0.000 0.620 102 A CB -0.669 18.226 19.000 -0.175 0.000 0.819 102 A HN 0.354 nan 8.150 nan 0.000 0.442 103 I N -0.631 119.881 120.570 -0.096 0.000 2.208 103 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 103 I C 2.385 178.555 176.117 0.088 0.000 1.097 103 I CA 1.201 62.477 61.300 -0.040 0.000 1.363 103 I CB -0.311 37.510 38.000 -0.299 0.000 1.051 103 I HN 0.380 nan 8.210 nan 0.000 0.413 104 L N 1.143 122.332 121.223 -0.056 0.000 2.187 104 L HA -0.200 4.140 4.340 -0.001 0.000 0.213 104 L C 2.616 179.442 176.870 -0.075 0.000 1.100 104 L CA 2.406 57.178 54.840 -0.113 0.000 0.765 104 L CB -1.158 40.713 42.059 -0.313 0.000 0.904 104 L HN 0.431 nan 8.230 nan 0.000 0.437 105 T N -4.107 110.418 114.554 -0.049 0.000 3.052 105 T HA -0.179 4.170 4.350 -0.001 0.000 0.270 105 T C 2.059 176.611 174.700 -0.247 0.000 1.147 105 T CA 1.162 63.152 62.100 -0.184 0.000 1.089 105 T CB -0.844 67.887 68.868 -0.228 0.000 0.875 105 T HN 0.435 nan 8.240 nan 0.000 0.541 106 S N 1.557 117.085 115.700 -0.286 0.000 2.368 106 S HA -0.001 4.469 4.470 -0.001 0.000 0.225 106 S C 2.382 176.812 174.600 -0.284 0.000 1.030 106 S CA 1.087 58.974 58.200 -0.521 0.000 0.999 106 S CB -0.864 62.118 63.200 -0.363 0.000 0.844 106 S HN 0.787 nan 8.310 nan 0.000 0.459 107 A N 1.082 123.800 122.820 -0.168 0.000 2.168 107 A HA 0.214 4.534 4.320 -0.001 0.000 0.215 107 A C 1.775 179.275 177.584 -0.139 0.000 1.152 107 A CA 1.031 52.991 52.037 -0.128 0.000 0.716 107 A CB -0.704 18.253 19.000 -0.073 0.000 0.794 107 A HN 0.871 nan 8.150 nan 0.000 0.465 108 I N -4.141 116.335 120.570 -0.157 0.000 3.936 108 I HA 0.551 4.721 4.170 -0.001 0.000 0.330 108 I C 0.674 176.701 176.117 -0.149 0.000 1.509 108 I CA -0.509 60.709 61.300 -0.137 0.000 1.126 108 I CB 0.069 37.996 38.000 -0.121 0.000 1.115 108 I HN 0.070 nan 8.210 nan 0.000 0.424 109 A N 1.921 124.637 122.820 -0.174 0.000 2.566 109 A HA 0.104 4.424 4.320 -0.001 0.000 0.245 109 A C 1.030 178.557 177.584 -0.096 0.000 1.056 109 A CA 0.640 52.588 52.037 -0.148 0.000 0.757 109 A CB -0.293 18.603 19.000 -0.173 0.000 0.979 109 A HN 0.715 nan 8.150 nan 0.000 0.508 110 E N 0.085 120.246 120.200 -0.065 0.000 3.673 110 E HA -0.247 4.103 4.350 -0.001 0.000 0.309 110 E C 0.593 177.176 176.600 -0.029 0.000 0.819 110 E CA 1.138 57.517 56.400 -0.035 0.000 1.111 110 E CB -0.788 28.900 29.700 -0.020 0.000 1.561 110 E HN 0.922 nan 8.360 nan 0.000 0.450 111 R N -1.311 119.163 120.500 -0.042 0.000 2.493 111 R HA 0.552 4.892 4.340 -0.001 0.000 0.404 111 R C -0.517 175.766 176.300 -0.029 0.000 0.834 111 R CA 0.520 56.603 56.100 -0.029 0.000 1.056 111 R CB -0.079 30.205 30.300 -0.027 0.000 1.620 111 R HN 0.079 nan 8.270 nan 0.000 0.570 112 A N 1.267 124.066 122.820 -0.034 0.000 2.337 112 A HA 0.662 4.981 4.320 -0.001 0.000 0.331 112 A C -0.664 176.917 177.584 -0.005 0.000 1.137 112 A CA -0.731 51.296 52.037 -0.017 0.000 0.807 112 A CB 1.356 20.344 19.000 -0.020 0.000 1.250 112 A HN 0.215 nan 8.150 nan 0.000 0.468 113 K N 1.395 121.805 120.400 0.017 0.000 2.312 113 K HA 0.275 4.594 4.320 -0.001 0.000 0.287 113 K C 0.862 177.497 176.600 0.059 0.000 1.062 113 K CA -0.382 55.915 56.287 0.016 0.000 0.934 113 K CB 1.379 33.890 32.500 0.019 0.000 1.027 113 K HN 0.446 nan 8.250 nan 0.000 0.478 114 V N 2.251 122.187 119.914 0.036 0.000 2.282 114 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 114 V C 2.323 178.504 176.094 0.145 0.000 1.057 114 V CA 2.474 64.841 62.300 0.112 0.000 1.032 114 V CB -0.665 31.188 31.823 0.050 0.000 0.645 114 V HN 0.936 nan 8.190 nan 0.000 0.447 115 S N 0.057 115.800 115.700 0.073 0.000 2.374 115 S HA -0.260 4.210 4.470 -0.001 0.000 0.227 115 S C 2.017 176.655 174.600 0.064 0.000 1.037 115 S CA 1.932 60.167 58.200 0.059 0.000 1.024 115 S CB -0.768 62.452 63.200 0.033 0.000 0.861 115 S HN 0.537 nan 8.310 nan 0.000 0.456 116 S N 1.393 117.137 115.700 0.074 0.000 2.383 116 S HA 0.054 4.524 4.470 -0.001 0.000 0.227 116 S C 1.385 176.045 174.600 0.100 0.000 1.026 116 S CA 1.097 59.341 58.200 0.072 0.000 0.981 116 S CB -0.607 62.632 63.200 0.065 0.000 0.818 116 S HN 0.609 nan 8.310 nan 0.000 0.472 117 F N 2.532 122.486 119.950 0.006 0.000 2.134 117 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 117 F C 1.732 177.543 175.800 0.018 0.000 1.097 117 F CA 0.924 58.926 58.000 0.002 0.000 1.264 117 F CB -0.491 38.507 39.000 -0.003 0.000 1.001 117 F HN 0.114 nan 8.300 nan 0.000 0.479 118 I N -0.255 120.205 120.570 -0.183 0.000 2.142 118 I HA -0.284 3.886 4.170 -0.001 0.000 0.240 118 I C 2.415 178.419 176.117 -0.188 0.000 1.078 118 I CA 1.263 62.402 61.300 -0.268 0.000 1.343 118 I CB -0.683 37.286 38.000 -0.051 0.000 1.046 118 I HN 0.261 nan 8.210 nan 0.000 0.405 119 L N 0.754 121.935 121.223 -0.070 0.000 2.012 119 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 119 L C 2.286 179.150 176.870 -0.011 0.000 1.073 119 L CA 1.846 56.678 54.840 -0.014 0.000 0.748 119 L CB -0.751 41.320 42.059 0.020 0.000 0.891 119 L HN 0.179 nan 8.230 nan 0.000 0.431 120 L N -1.169 120.036 121.223 -0.030 0.000 2.046 120 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 120 L C 2.454 179.325 176.870 0.000 0.000 1.077 120 L CA 1.995 56.845 54.840 0.017 0.000 0.747 120 L CB -0.829 41.248 42.059 0.030 0.000 0.896 120 L HN 0.304 nan 8.230 nan 0.000 0.432 121 S N -0.169 115.396 115.700 -0.225 0.000 2.368 121 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 121 S C 2.100 176.686 174.600 -0.024 0.000 1.030 121 S CA 1.105 59.162 58.200 -0.238 0.000 0.999 121 S CB -0.592 62.198 63.200 -0.683 0.000 0.844 121 S HN 0.681 nan 8.310 nan 0.000 0.459 122 A N 1.344 124.137 122.820 -0.044 0.000 1.902 122 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 122 A C 2.108 179.737 177.584 0.076 0.000 1.181 122 A CA 1.177 53.231 52.037 0.029 0.000 0.623 122 A CB -0.685 18.340 19.000 0.042 0.000 0.818 122 A HN 0.458 nan 8.150 nan 0.000 0.443 123 L N -3.018 118.277 121.223 0.119 0.000 2.072 123 L HA -0.156 4.184 4.340 -0.001 0.000 0.205 123 L C 2.504 179.516 176.870 0.236 0.000 1.079 123 L CA 1.338 56.297 54.840 0.198 0.000 0.752 123 L CB -0.462 41.761 42.059 0.274 0.000 0.906 123 L HN 0.714 nan 8.230 nan 0.000 0.436 124 W N 0.264 121.598 121.300 0.056 0.000 2.379 124 W HA -0.201 4.459 4.660 -0.001 0.000 0.307 124 W C 2.403 178.939 176.519 0.028 0.000 1.200 124 W CA 1.116 58.494 57.345 0.055 0.000 1.297 124 W CB -0.028 29.444 29.460 0.021 0.000 1.140 124 W HN -0.051 nan 8.180 nan 0.000 0.507 125 L N 0.222 121.597 121.223 0.254 0.000 2.012 125 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 125 L C 2.094 178.941 176.870 -0.039 0.000 1.073 125 L CA 2.531 57.448 54.840 0.128 0.000 0.748 125 L CB -1.439 40.684 42.059 0.106 0.000 0.891 125 L HN 0.036 nan 8.230 nan 0.000 0.431 126 T N -0.521 113.963 114.554 -0.117 0.000 2.737 126 T HA -0.155 4.195 4.350 -0.001 0.000 0.265 126 T C 1.451 175.860 174.700 -0.486 0.000 1.038 126 T CA 1.387 63.287 62.100 -0.334 0.000 1.144 126 T CB -0.264 68.238 68.868 -0.609 0.000 0.866 126 T HN 0.161 nan 8.240 nan 0.000 0.434 127 F N -0.050 119.855 119.950 -0.076 0.000 2.727 127 F HA 0.349 4.876 4.527 -0.000 0.000 0.302 127 F C 1.675 177.367 175.800 -0.180 0.000 1.097 127 F CA -0.346 57.601 58.000 -0.088 0.000 1.330 127 F CB 0.110 39.087 39.000 -0.038 0.000 1.084 127 F HN -0.025 nan 8.300 nan 0.000 0.578 128 V N -2.318 117.361 119.914 -0.392 0.000 3.161 128 V HA -0.060 4.060 4.120 -0.001 0.000 0.221 128 V C 1.621 177.015 176.094 -1.167 0.000 1.296 128 V CA 0.187 61.992 62.300 -0.824 0.000 1.306 128 V CB -0.721 30.261 31.823 -1.402 0.000 1.171 128 V HN 0.141 nan 8.190 nan 0.000 0.513 129 Y N 2.000 121.601 120.300 -1.165 0.000 2.089 129 Y HA -0.169 4.380 4.550 -0.001 0.000 0.282 129 Y C 2.492 178.140 175.900 -0.420 0.000 1.139 129 Y CA 2.337 59.992 58.100 -0.741 0.000 1.123 129 Y CB -0.514 37.734 38.460 -0.352 0.000 0.980 129 Y HN 0.167 nan 8.280 nan 0.000 0.493 130 A N 0.416 123.169 122.820 -0.112 0.000 1.903 130 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 130 A C -0.057 177.322 177.584 -0.342 0.000 1.191 130 A CA 2.254 54.222 52.037 -0.116 0.000 0.638 130 A CB -2.078 16.879 19.000 -0.073 0.000 0.823 130 A HN 0.449 nan 8.150 nan 0.000 0.451 131 P HA -0.144 nan 4.420 nan 0.000 0.215 131 P C 1.164 177.790 177.300 -1.123 0.000 1.157 131 P CA 1.122 63.850 63.100 -0.620 0.000 0.868 131 P CB -0.189 31.160 31.700 -0.585 0.000 0.788 132 F N 0.206 119.336 119.950 -1.366 0.000 2.069 132 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 132 F C 2.479 177.739 175.800 -0.900 0.000 1.113 132 F CA 1.023 58.289 58.000 -1.223 0.000 1.214 132 F CB -1.789 36.653 39.000 -0.931 0.000 0.978 132 F HN -0.110 nan 8.300 nan 0.000 0.474 133 A N -0.868 121.558 122.820 -0.658 0.000 1.917 133 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 133 A C 2.084 179.391 177.584 -0.462 0.000 1.182 133 A CA 2.283 53.975 52.037 -0.574 0.000 0.633 133 A CB -1.338 17.420 19.000 -0.404 0.000 0.819 133 A HN 0.537 nan 8.150 nan 0.000 0.448 134 H N -1.949 116.824 119.070 -0.495 0.000 2.357 134 H HA -0.163 4.393 4.556 -0.001 0.000 0.301 134 H C 1.796 177.111 175.328 -0.021 0.000 1.082 134 H CA 2.141 58.014 56.048 -0.292 0.000 1.342 134 H CB -0.205 29.449 29.762 -0.180 0.000 1.389 134 H HN 0.621 nan 8.280 nan 0.000 0.511 135 W N 0.436 121.596 121.300 -0.234 0.000 2.335 135 W HA -0.117 4.542 4.660 -0.001 0.000 0.311 135 W C 2.281 178.531 176.519 -0.448 0.000 1.213 135 W CA 0.895 58.035 57.345 -0.342 0.000 1.274 135 W CB -1.130 28.070 29.460 -0.433 0.000 1.148 135 W HN 0.274 nan 8.180 nan 0.000 0.498 136 L N -2.489 118.591 121.223 -0.239 0.000 2.168 136 L HA -0.042 4.298 4.340 -0.001 0.000 0.203 136 L C 2.091 178.952 176.870 -0.016 0.000 1.078 136 L CA 0.803 55.469 54.840 -0.291 0.000 0.780 136 L CB -0.590 41.108 42.059 -0.602 0.000 0.939 136 L HN -0.050 nan 8.230 nan 0.000 0.451 137 W N -0.970 120.283 121.300 -0.078 0.000 3.103 137 W HA 0.364 5.025 4.660 0.001 0.000 0.325 137 W C 1.541 178.107 176.519 0.077 0.000 1.170 137 W CA 0.003 57.386 57.345 0.063 0.000 1.712 137 W CB -0.582 29.026 29.460 0.247 0.000 1.068 137 W HN 0.032 nan 8.180 nan 0.000 0.592 138 G N -0.250 108.532 108.800 -0.030 0.000 3.523 138 G HA2 0.372 4.332 3.960 -0.001 0.000 0.270 138 G HA3 0.372 4.332 3.960 -0.001 0.000 0.270 138 G C 1.179 175.898 174.900 -0.303 0.000 1.134 138 G CA 0.144 45.146 45.100 -0.162 0.000 0.825 138 G HN 0.264 nan 8.290 nan 0.000 0.534 139 G N -0.694 108.010 108.800 -0.160 0.000 2.160 139 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.251 139 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.251 139 G C 0.831 175.610 174.900 -0.203 0.000 1.008 139 G CA 0.260 45.287 45.100 -0.122 0.000 0.724 139 G HN 1.002 nan 8.290 nan 0.000 0.514 140 G N -0.587 108.013 108.800 -0.333 0.000 2.611 140 G HA2 0.375 4.334 3.960 -0.001 0.000 0.273 140 G HA3 0.375 4.334 3.960 -0.001 0.000 0.273 140 G C 1.308 176.198 174.900 -0.016 0.000 1.305 140 G CA 0.235 45.263 45.100 -0.121 0.000 1.010 140 G HN 0.833 nan 8.290 nan 0.000 0.509 141 W N -0.435 120.778 121.300 -0.145 0.000 2.350 141 W HA -0.074 4.586 4.660 -0.000 0.000 0.289 141 W C 1.506 177.920 176.519 -0.174 0.000 1.215 141 W CA 0.587 57.821 57.345 -0.186 0.000 1.236 141 W CB -1.064 28.225 29.460 -0.284 0.000 1.130 141 W HN 0.290 nan 8.180 nan 0.000 0.541 142 L N 1.454 122.045 121.223 -1.054 0.000 2.056 142 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 142 L C 3.089 179.714 176.870 -0.409 0.000 1.078 142 L CA 1.691 55.983 54.840 -0.913 0.000 0.749 142 L CB -1.221 40.272 42.059 -0.943 0.000 0.901 142 L HN 0.006 nan 8.230 nan 0.000 0.433 143 A N -0.323 122.334 122.820 -0.271 0.000 1.933 143 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 143 A C 2.282 179.813 177.584 -0.089 0.000 1.175 143 A CA 1.293 53.253 52.037 -0.129 0.000 0.628 143 A CB -0.266 18.700 19.000 -0.057 0.000 0.814 143 A HN 0.177 nan 8.150 nan 0.000 0.444 144 K N -0.205 120.144 120.400 -0.085 0.000 2.103 144 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 144 K C 1.473 178.054 176.600 -0.031 0.000 1.048 144 K CA 1.540 57.809 56.287 -0.030 0.000 0.930 144 K CB -0.600 31.907 32.500 0.011 0.000 0.716 144 K HN 0.654 nan 8.250 nan 0.000 0.444 145 L N -2.622 118.558 121.223 -0.072 0.000 2.629 145 L HA 0.407 4.746 4.340 -0.001 0.000 0.230 145 L C 0.887 177.716 176.870 -0.069 0.000 1.151 145 L CA 0.711 55.518 54.840 -0.056 0.000 0.924 145 L CB -0.148 41.879 42.059 -0.054 0.000 1.137 145 L HN 0.226 nan 8.230 nan 0.000 0.457 146 G N -1.198 107.560 108.800 -0.070 0.000 2.157 146 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.248 146 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.248 146 G C 0.425 175.254 174.900 -0.118 0.000 0.979 146 G CA -0.020 45.045 45.100 -0.059 0.000 0.650 146 G HN 0.958 nan 8.290 nan 0.000 0.529 147 A N -0.278 122.445 122.820 -0.162 0.000 2.407 147 A HA 0.768 5.088 4.320 -0.001 0.000 0.248 147 A C 0.345 177.822 177.584 -0.178 0.000 1.082 147 A CA 0.347 52.270 52.037 -0.192 0.000 0.785 147 A CB 0.445 19.294 19.000 -0.251 0.000 1.020 147 A HN 1.004 nan 8.150 nan 0.000 0.489 148 L N 0.970 122.082 121.223 -0.186 0.000 2.371 148 L HA 0.587 4.927 4.340 -0.001 0.000 0.262 148 L C -1.013 175.896 176.870 0.066 0.000 1.006 148 L CA -0.693 54.068 54.840 -0.132 0.000 0.818 148 L CB 2.417 44.174 42.059 -0.504 0.000 1.354 148 L HN 0.710 nan 8.230 nan 0.000 0.415 149 D N 0.482 121.081 120.400 0.332 0.000 2.351 149 D HA 0.113 4.753 4.640 -0.001 0.000 0.235 149 D C 0.075 176.812 176.300 0.728 0.000 1.331 149 D CA -0.435 53.841 54.000 0.459 0.000 0.959 149 D CB 0.902 41.853 40.800 0.252 0.000 1.432 149 D HN 0.334 nan 8.370 nan 0.000 0.544 150 F N 3.442 123.700 119.950 0.513 0.000 2.043 150 F HA -0.081 4.445 4.527 -0.001 0.000 0.297 150 F C 1.691 177.620 175.800 0.216 0.000 1.121 150 F CA 2.446 60.583 58.000 0.228 0.000 1.199 150 F CB 0.299 39.204 39.000 -0.158 0.000 0.968 150 F HN 0.413 nan 8.300 nan 0.000 0.478 151 A N -1.645 121.430 122.820 0.425 0.000 2.508 151 A HA 0.557 4.877 4.320 -0.001 0.000 0.250 151 A C 1.072 179.072 177.584 0.693 0.000 1.208 151 A CA 0.456 52.696 52.037 0.338 0.000 0.960 151 A CB -0.238 19.052 19.000 0.483 0.000 1.099 151 A HN 1.055 nan 8.150 nan 0.000 0.542 152 G N -1.362 107.946 108.800 0.847 0.000 2.157 152 G HA2 0.008 3.968 3.960 -0.001 0.000 0.118 152 G HA3 0.008 3.968 3.960 -0.001 0.000 0.118 152 G C 1.080 176.313 174.900 0.555 0.000 1.032 152 G CA 0.296 45.800 45.100 0.673 0.000 0.697 152 G HN 1.098 nan 8.290 nan 0.000 0.495 153 G N 0.288 109.417 108.800 0.549 0.000 2.469 153 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.220 153 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.220 153 G C 1.629 176.751 174.900 0.371 0.000 1.136 153 G CA 1.762 47.166 45.100 0.506 0.000 0.759 153 G HN 0.555 nan 8.290 nan 0.000 0.562 154 M N -0.749 118.970 119.600 0.200 0.000 2.738 154 M HA 0.123 4.603 4.480 -0.001 0.000 0.256 154 M C 2.630 178.994 176.300 0.107 0.000 1.253 154 M CA 0.261 55.622 55.300 0.102 0.000 1.223 154 M CB -0.003 32.547 32.600 -0.083 0.000 1.263 154 M HN 0.021 nan 8.290 nan 0.000 0.521 155 V N 0.251 120.098 119.914 -0.113 0.000 2.370 155 V HA -0.225 3.895 4.120 -0.001 0.000 0.252 155 V C 2.056 178.204 176.094 0.090 0.000 1.068 155 V CA 1.647 63.816 62.300 -0.217 0.000 1.061 155 V CB -0.763 30.558 31.823 -0.837 0.000 0.656 155 V HN 0.306 nan 8.190 nan 0.000 0.455 156 V N -1.897 118.125 119.914 0.180 0.000 2.743 156 V HA 0.034 4.154 4.120 -0.001 0.000 0.237 156 V C 2.208 178.328 176.094 0.043 0.000 1.113 156 V CA 0.833 63.229 62.300 0.160 0.000 1.141 156 V CB -0.501 31.352 31.823 0.050 0.000 0.873 156 V HN 0.495 nan 8.190 nan 0.000 0.486 157 H N -0.119 119.190 119.070 0.397 0.000 2.343 157 H HA 0.141 4.696 4.556 -0.001 0.000 0.303 157 H C 2.364 177.953 175.328 0.435 0.000 1.068 157 H CA 1.591 57.883 56.048 0.407 0.000 1.359 157 H CB 0.104 30.111 29.762 0.409 0.000 1.402 157 H HN 0.289 nan 8.280 nan 0.000 0.515 158 I N 1.352 122.235 120.570 0.520 0.000 2.226 158 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 158 I C 2.716 179.235 176.117 0.670 0.000 1.100 158 I CA 1.305 62.950 61.300 0.575 0.000 1.374 158 I CB -0.197 38.027 38.000 0.373 0.000 1.057 158 I HN 0.248 nan 8.210 nan 0.000 0.413 159 S N 0.860 116.920 115.700 0.600 0.000 2.351 159 S HA -0.228 4.242 4.470 -0.001 0.000 0.220 159 S C 2.188 177.215 174.600 0.712 0.000 1.035 159 S CA 1.626 60.225 58.200 0.665 0.000 1.031 159 S CB -1.032 62.468 63.200 0.499 0.000 0.928 159 S HN 0.550 nan 8.310 nan 0.000 0.433 160 S N 2.105 118.108 115.700 0.505 0.000 2.383 160 S HA 0.077 4.547 4.470 -0.001 0.000 0.227 160 S C 2.143 176.913 174.600 0.284 0.000 1.026 160 S CA 0.929 59.262 58.200 0.223 0.000 0.981 160 S CB -1.634 61.600 63.200 0.058 0.000 0.818 160 S HN 0.715 nan 8.310 nan 0.000 0.472 161 G N 0.987 110.037 108.800 0.417 0.000 2.453 161 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.215 161 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.215 161 G C 1.120 176.292 174.900 0.454 0.000 1.201 161 G CA 0.875 46.217 45.100 0.404 0.000 0.784 161 G HN 0.532 nan 8.290 nan 0.000 0.545 162 F N 1.638 121.924 119.950 0.559 0.000 2.259 162 F HA 0.199 4.726 4.527 -0.001 0.000 0.298 162 F C 2.978 179.102 175.800 0.539 0.000 1.088 162 F CA 0.676 59.054 58.000 0.630 0.000 1.358 162 F CB -0.264 39.098 39.000 0.604 0.000 1.040 162 F HN 0.239 nan 8.300 nan 0.000 0.505 163 A N 0.047 123.231 122.820 0.607 0.000 1.933 163 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 163 A C 2.417 180.120 177.584 0.199 0.000 1.175 163 A CA 1.597 53.887 52.037 0.422 0.000 0.628 163 A CB -1.205 18.034 19.000 0.399 0.000 0.814 163 A HN 0.282 nan 8.150 nan 0.000 0.444 164 A N -0.569 122.354 122.820 0.171 0.000 1.933 164 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 164 A C 2.113 179.757 177.584 0.100 0.000 1.175 164 A CA 1.685 53.775 52.037 0.089 0.000 0.628 164 A CB -0.539 18.527 19.000 0.110 0.000 0.814 164 A HN 0.625 nan 8.150 nan 0.000 0.444 165 L N -0.319 121.006 121.223 0.170 0.000 2.027 165 L HA -0.019 4.321 4.340 -0.001 0.000 0.206 165 L C 2.694 179.665 176.870 0.168 0.000 1.074 165 L CA 2.129 57.007 54.840 0.064 0.000 0.745 165 L CB -0.779 41.208 42.059 -0.120 0.000 0.898 165 L HN 0.330 nan 8.230 nan 0.000 0.433 166 A N -1.094 121.883 122.820 0.262 0.000 1.877 166 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 166 A C 2.252 179.828 177.584 -0.013 0.000 1.186 166 A CA 2.084 54.129 52.037 0.013 0.000 0.620 166 A CB -1.155 17.720 19.000 -0.208 0.000 0.822 166 A HN 0.305 nan 8.150 nan 0.000 0.443 167 V N -0.102 119.818 119.914 0.010 0.000 2.343 167 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 167 V C 3.057 179.130 176.094 -0.035 0.000 1.051 167 V CA 1.983 64.274 62.300 -0.015 0.000 1.036 167 V CB -1.311 30.499 31.823 -0.022 0.000 0.654 167 V HN 0.627 nan 8.190 nan 0.000 0.451 168 A N -0.467 122.327 122.820 -0.042 0.000 1.902 168 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 168 A C 2.241 179.776 177.584 -0.082 0.000 1.181 168 A CA 2.295 54.281 52.037 -0.085 0.000 0.623 168 A CB -0.494 18.441 19.000 -0.109 0.000 0.818 168 A HN 0.509 nan 8.150 nan 0.000 0.443 169 M N -0.899 118.672 119.600 -0.049 0.000 2.175 169 M HA -0.110 4.370 4.480 -0.001 0.000 0.264 169 M C 2.122 178.401 176.300 -0.035 0.000 1.063 169 M CA 1.844 57.122 55.300 -0.036 0.000 1.119 169 M CB -0.566 32.043 32.600 0.015 0.000 1.377 169 M HN 0.416 nan 8.290 nan 0.000 0.415 170 T N 0.591 115.123 114.554 -0.036 0.000 2.857 170 T HA -0.026 4.324 4.350 -0.001 0.000 0.266 170 T C 1.719 176.400 174.700 -0.032 0.000 1.048 170 T CA 0.948 63.028 62.100 -0.034 0.000 1.139 170 T CB -0.094 68.753 68.868 -0.035 0.000 0.874 170 T HN 0.371 nan 8.240 nan 0.000 0.455 171 I N 0.301 120.846 120.570 -0.041 0.000 2.876 171 I HA 0.229 4.398 4.170 -0.001 0.000 0.264 171 I C 1.009 177.095 176.117 -0.052 0.000 1.204 171 I CA 0.510 61.785 61.300 -0.042 0.000 1.485 171 I CB -0.316 37.656 38.000 -0.047 0.000 1.103 171 I HN 0.424 nan 8.210 nan 0.000 0.446 172 G N 1.317 110.076 108.800 -0.069 0.000 2.730 172 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.686 172 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.686 172 G C -0.637 174.190 174.900 -0.121 0.000 1.343 172 G CA -0.658 44.397 45.100 -0.074 0.000 0.826 172 G HN 0.314 nan 8.290 nan 0.000 0.582 173 K N 0.679 121.004 120.400 -0.124 0.000 2.319 173 K HA 0.397 4.717 4.320 -0.001 0.000 0.265 173 K C 1.202 177.744 176.600 -0.097 0.000 1.000 173 K CA -0.011 56.154 56.287 -0.202 0.000 0.943 173 K CB 0.522 32.997 32.500 -0.041 0.000 0.950 173 K HN 0.599 nan 8.250 nan 0.000 0.485 174 R N 0.897 121.327 120.500 -0.117 0.000 2.694 174 R HA 0.175 4.515 4.340 -0.001 0.000 0.268 174 R C -0.042 176.320 176.300 0.103 0.000 1.061 174 R CA -0.302 55.800 56.100 0.004 0.000 1.133 174 R CB 0.544 30.858 30.300 0.024 0.000 1.020 174 R HN 0.734 nan 8.270 nan 0.000 0.475 175 A N 1.290 124.165 122.820 0.090 0.000 2.540 175 A HA 0.331 4.650 4.320 -0.001 0.000 0.239 175 A C 1.339 179.009 177.584 0.142 0.000 1.061 175 A CA 0.669 52.770 52.037 0.106 0.000 0.758 175 A CB -0.438 18.621 19.000 0.099 0.000 0.991 175 A HN 0.932 nan 8.150 nan 0.000 0.502 176 G N 1.420 110.301 108.800 0.135 0.000 2.189 176 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.267 176 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.267 176 G C 0.869 175.855 174.900 0.143 0.000 0.975 176 G CA 1.061 46.241 45.100 0.133 0.000 0.644 176 G HN 1.500 nan 8.290 nan 0.000 0.537 177 F N 1.164 121.128 119.950 0.025 0.000 2.063 177 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 177 F C 2.459 178.255 175.800 -0.007 0.000 1.109 177 F CA 2.737 60.736 58.000 -0.001 0.000 1.212 177 F CB -0.049 38.943 39.000 -0.014 0.000 0.973 177 F HN 0.402 nan 8.300 nan 0.000 0.480 178 E N -0.198 119.897 120.200 -0.175 0.000 2.072 178 E HA -0.220 4.130 4.350 -0.001 0.000 0.190 178 E C 2.164 178.663 176.600 -0.168 0.000 0.982 178 E CA 1.050 57.289 56.400 -0.268 0.000 0.803 178 E CB -0.352 29.307 29.700 -0.069 0.000 0.755 178 E HN 0.587 nan 8.360 nan 0.000 0.453 179 E N 0.329 120.499 120.200 -0.050 0.000 1.996 179 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 179 E C 0.101 176.730 176.600 0.048 0.000 1.002 179 E CA 0.958 57.364 56.400 0.010 0.000 0.840 179 E CB -0.009 29.726 29.700 0.058 0.000 0.786 179 E HN 0.073 nan 8.360 nan 0.000 0.469 180 Y N 0.653 120.917 120.300 -0.061 0.000 2.446 180 Y HA 0.301 4.851 4.550 -0.001 0.000 0.338 180 Y C -0.216 175.643 175.900 -0.067 0.000 1.055 180 Y CA -0.902 57.166 58.100 -0.053 0.000 1.101 180 Y CB 1.700 40.149 38.460 -0.018 0.000 1.221 180 Y HN -0.040 nan 8.280 nan 0.000 0.460 181 S N 4.627 119.784 115.700 -0.906 0.000 2.564 181 S HA 0.365 4.835 4.470 -0.001 0.000 0.278 181 S C -0.509 173.663 174.600 -0.714 0.000 1.333 181 S CA -0.676 57.100 58.200 -0.707 0.000 1.048 181 S CB -0.165 62.692 63.200 -0.571 0.000 0.900 181 S HN 0.481 nan 8.310 nan 0.000 0.505 182 I N 4.943 125.352 120.570 -0.268 0.000 2.301 182 I HA 0.291 4.460 4.170 -0.001 0.000 0.292 182 I C 0.473 176.546 176.117 -0.072 0.000 1.046 182 I CA -0.416 60.831 61.300 -0.088 0.000 1.282 182 I CB 0.550 38.568 38.000 0.029 0.000 1.409 182 I HN 0.630 nan 8.210 nan 0.000 0.484 183 E N 8.318 128.503 120.200 -0.025 0.000 2.331 183 E HA 0.323 4.673 4.350 -0.001 0.000 0.272 183 E C -2.145 174.478 176.600 0.038 0.000 1.036 183 E CA -1.956 54.445 56.400 0.002 0.000 0.864 183 E CB 0.436 30.163 29.700 0.045 0.000 1.035 183 E HN 0.328 nan 8.360 nan 0.000 0.408 184 P HA 0.029 nan 4.420 nan 0.000 0.276 184 P C 0.575 177.891 177.300 0.028 0.000 1.235 184 P CA 0.016 63.128 63.100 0.021 0.000 0.772 184 P CB 0.530 32.208 31.700 -0.037 0.000 0.871 185 H N 1.119 120.198 119.070 0.015 0.000 2.470 185 H HA 0.068 4.623 4.556 -0.001 0.000 0.289 185 H C -0.261 175.056 175.328 -0.017 0.000 1.033 185 H CA 0.469 56.522 56.048 0.009 0.000 1.331 185 H CB 0.246 30.033 29.762 0.042 0.000 1.414 185 H HN 0.335 nan 8.280 nan 0.000 0.545 186 S N 0.012 115.252 115.700 -0.767 0.000 2.461 186 S HA 0.335 4.804 4.470 -0.001 0.000 0.216 186 S C 0.872 175.294 174.600 -0.297 0.000 1.201 186 S CA -0.714 57.164 58.200 -0.536 0.000 1.171 186 S CB -0.103 62.699 63.200 -0.663 0.000 1.169 186 S HN 0.280 nan 8.310 nan 0.000 0.456 187 I N 4.098 124.563 120.570 -0.174 0.000 2.286 187 I HA -0.039 4.130 4.170 -0.001 0.000 0.248 187 I C -0.982 175.088 176.117 -0.078 0.000 1.115 187 I CA 0.863 62.098 61.300 -0.108 0.000 1.392 187 I CB -0.806 37.152 38.000 -0.070 0.000 1.065 187 I HN 0.446 nan 8.210 nan 0.000 0.418 188 P HA -0.189 nan 4.420 nan 0.000 0.216 188 P C 1.801 179.080 177.300 -0.035 0.000 1.150 188 P CA 1.112 64.183 63.100 -0.049 0.000 0.837 188 P CB 0.044 31.708 31.700 -0.059 0.000 0.786 189 L N -0.846 120.342 121.223 -0.059 0.000 2.046 189 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 189 L C 2.048 178.949 176.870 0.051 0.000 1.077 189 L CA 2.201 57.033 54.840 -0.012 0.000 0.747 189 L CB -1.666 40.396 42.059 0.005 0.000 0.896 189 L HN -0.062 nan 8.230 nan 0.000 0.432 190 T N -0.105 114.452 114.554 0.006 0.000 2.746 190 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 190 T C 1.940 176.730 174.700 0.149 0.000 1.039 190 T CA 1.758 63.864 62.100 0.011 0.000 1.142 190 T CB -0.287 68.485 68.868 -0.159 0.000 0.866 190 T HN 0.310 nan 8.240 nan 0.000 0.444 191 L N 0.246 121.530 121.223 0.100 0.000 2.131 191 L HA -0.013 4.327 4.340 -0.001 0.000 0.210 191 L C 2.355 179.314 176.870 0.147 0.000 1.092 191 L CA 0.994 55.916 54.840 0.137 0.000 0.759 191 L CB -0.557 41.545 42.059 0.071 0.000 0.903 191 L HN 0.303 nan 8.230 nan 0.000 0.435 192 I N -0.241 120.396 120.570 0.110 0.000 2.252 192 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 192 I C 2.643 178.879 176.117 0.199 0.000 1.102 192 I CA 1.315 62.669 61.300 0.090 0.000 1.385 192 I CB -0.788 37.205 38.000 -0.012 0.000 1.064 192 I HN 0.257 nan 8.210 nan 0.000 0.414 193 G N 0.704 109.685 108.800 0.303 0.000 2.446 193 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 193 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 193 G C 1.871 176.966 174.900 0.325 0.000 1.168 193 G CA 0.877 46.222 45.100 0.409 0.000 0.771 193 G HN 0.484 nan 8.290 nan 0.000 0.551 194 A N 1.123 124.176 122.820 0.390 0.000 1.940 194 A HA 0.225 4.544 4.320 -0.001 0.000 0.219 194 A C 2.805 180.549 177.584 0.266 0.000 1.176 194 A CA 2.355 54.553 52.037 0.269 0.000 0.631 194 A CB -0.753 18.460 19.000 0.354 0.000 0.814 194 A HN 0.827 nan 8.150 nan 0.000 0.446 195 A N -0.314 122.650 122.820 0.240 0.000 1.930 195 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 195 A C 2.113 179.868 177.584 0.285 0.000 1.175 195 A CA 1.373 53.541 52.037 0.218 0.000 0.627 195 A CB -0.525 18.535 19.000 0.101 0.000 0.815 195 A HN 0.477 nan 8.150 nan 0.000 0.443 196 L N -0.793 120.588 121.223 0.264 0.000 2.141 196 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 196 L C 2.424 179.482 176.870 0.313 0.000 1.094 196 L CA 0.733 55.761 54.840 0.313 0.000 0.763 196 L CB -0.521 41.700 42.059 0.270 0.000 0.908 196 L HN 0.367 nan 8.230 nan 0.000 0.437 197 L N -1.675 119.692 121.223 0.241 0.000 2.072 197 L HA -0.181 4.158 4.340 -0.001 0.000 0.205 197 L C 2.513 179.632 176.870 0.415 0.000 1.079 197 L CA 0.937 55.891 54.840 0.189 0.000 0.752 197 L CB -0.585 41.496 42.059 0.038 0.000 0.906 197 L HN 0.440 nan 8.230 nan 0.000 0.436 198 W N 0.792 122.242 121.300 0.250 0.000 2.355 198 W HA -0.279 4.380 4.660 -0.001 0.000 0.309 198 W C 2.560 179.365 176.519 0.477 0.000 1.206 198 W CA 1.453 58.971 57.345 0.288 0.000 1.284 198 W CB -0.721 28.862 29.460 0.205 0.000 1.145 198 W HN 0.158 nan 8.180 nan 0.000 0.502 199 F N 1.447 121.759 119.950 0.604 0.000 2.095 199 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 199 F C 2.393 178.497 175.800 0.507 0.000 1.104 199 F CA 2.884 61.172 58.000 0.480 0.000 1.232 199 F CB -1.105 38.013 39.000 0.198 0.000 0.987 199 F HN -0.137 nan 8.300 nan 0.000 0.475 200 G N -0.537 108.375 108.800 0.185 0.000 2.448 200 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.219 200 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.219 200 G C 1.534 176.495 174.900 0.101 0.000 1.127 200 G CA 0.472 45.549 45.100 -0.038 0.000 0.766 200 G HN 0.559 nan 8.290 nan 0.000 0.552 201 W N 0.503 121.861 121.300 0.096 0.000 2.538 201 W HA 0.085 4.744 4.660 -0.001 0.000 0.254 201 W C 1.619 178.234 176.519 0.161 0.000 1.249 201 W CA 0.090 57.469 57.345 0.058 0.000 1.253 201 W CB -0.373 29.021 29.460 -0.111 0.000 1.130 201 W HN 0.274 nan 8.180 nan 0.000 0.618 202 F N -0.069 120.070 119.950 0.315 0.000 2.186 202 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 202 F C 2.610 178.597 175.800 0.312 0.000 1.090 202 F CA 1.870 60.061 58.000 0.318 0.000 1.307 202 F CB -0.927 38.213 39.000 0.233 0.000 1.019 202 F HN -0.191 nan 8.300 nan 0.000 0.489 203 G N -1.319 107.655 108.800 0.289 0.000 2.430 203 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 203 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 203 G C 1.537 176.554 174.900 0.195 0.000 1.146 203 G CA 0.180 45.315 45.100 0.057 0.000 0.793 203 G HN 0.317 nan 8.290 nan 0.000 0.537 204 F N 1.877 121.822 119.950 -0.007 0.000 2.051 204 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 204 F C 2.447 178.363 175.800 0.193 0.000 1.122 204 F CA 1.944 59.851 58.000 -0.155 0.000 1.201 204 F CB 0.124 38.763 39.000 -0.602 0.000 0.978 204 F HN 0.060 nan 8.300 nan 0.000 0.472 205 N N -0.119 118.964 118.700 0.638 0.000 2.305 205 N HA 0.034 4.773 4.740 -0.001 0.000 0.179 205 N C 1.973 177.806 175.510 0.539 0.000 1.019 205 N CA 1.223 54.648 53.050 0.625 0.000 0.869 205 N CB -1.147 37.718 38.487 0.630 0.000 1.000 205 N HN 0.374 nan 8.380 nan 0.000 0.431 206 G N -0.159 108.937 108.800 0.493 0.000 2.422 206 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.218 206 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.218 206 G C 1.437 176.707 174.900 0.617 0.000 1.140 206 G CA 0.986 46.425 45.100 0.564 0.000 0.775 206 G HN 0.418 nan 8.290 nan 0.000 0.545 207 G N 0.158 109.164 108.800 0.344 0.000 2.511 207 G HA2 0.011 3.971 3.960 -0.001 0.000 0.217 207 G HA3 0.011 3.971 3.960 -0.001 0.000 0.217 207 G C 1.806 176.685 174.900 -0.035 0.000 1.133 207 G CA 0.937 46.009 45.100 -0.046 0.000 0.792 207 G HN 0.361 nan 8.290 nan 0.000 0.539 208 S N 0.644 116.395 115.700 0.085 0.000 2.537 208 S HA 0.082 4.552 4.470 -0.001 0.000 0.240 208 S C 2.370 176.719 174.600 -0.417 0.000 0.981 208 S CA 0.702 58.736 58.200 -0.277 0.000 0.948 208 S CB -0.045 62.746 63.200 -0.682 0.000 0.759 208 S HN 0.547 nan 8.310 nan 0.000 0.531 209 A N 0.565 123.369 122.820 -0.026 0.000 2.218 209 A HA 0.362 4.681 4.320 -0.001 0.000 0.209 209 A C 1.113 178.707 177.584 0.017 0.000 1.168 209 A CA 0.082 52.180 52.037 0.102 0.000 0.804 209 A CB -0.427 18.733 19.000 0.267 0.000 0.834 209 A HN 0.475 nan 8.150 nan 0.000 0.482 210 L N -3.386 117.804 121.223 -0.054 0.000 4.367 210 L HA -0.290 4.050 4.340 -0.001 0.000 0.424 210 L C 0.293 177.156 176.870 -0.012 0.000 1.152 210 L CA 0.294 55.075 54.840 -0.099 0.000 0.974 210 L CB -2.425 39.571 42.059 -0.104 0.000 2.012 210 L HN 0.763 nan 8.230 nan 0.000 0.922 211 A N -1.115 121.765 122.820 0.101 0.000 2.597 211 A HA 0.805 5.125 4.320 -0.001 0.000 0.292 211 A C -0.337 177.370 177.584 0.205 0.000 1.057 211 A CA 0.006 52.122 52.037 0.131 0.000 0.674 211 A CB 0.998 20.035 19.000 0.060 0.000 1.278 211 A HN 0.691 nan 8.150 nan 0.000 0.416 212 A N 1.756 124.651 122.820 0.125 0.000 3.015 212 A HA 0.546 4.866 4.320 -0.001 0.000 0.293 212 A C 0.286 177.834 177.584 -0.060 0.000 1.572 212 A CA 0.176 52.174 52.037 -0.065 0.000 1.274 212 A CB -1.286 17.657 19.000 -0.095 0.000 1.156 212 A HN 0.999 nan 8.150 nan 0.000 0.562 213 N N -0.821 117.860 118.700 -0.033 0.000 3.283 213 N HA 0.299 5.038 4.740 -0.001 0.000 0.338 213 N C -0.571 174.923 175.510 -0.027 0.000 1.517 213 N CA -0.840 52.198 53.050 -0.021 0.000 0.733 213 N CB 0.518 39.012 38.487 0.012 0.000 1.797 213 N HN -0.048 nan 8.380 nan 0.000 0.637 214 D N -0.013 120.377 120.400 -0.016 0.000 2.178 214 D HA -0.062 4.578 4.640 -0.001 0.000 0.201 214 D C 1.928 178.217 176.300 -0.018 0.000 0.980 214 D CA 0.807 54.794 54.000 -0.021 0.000 0.842 214 D CB -0.147 40.642 40.800 -0.017 0.000 0.948 214 D HN 0.295 nan 8.370 nan 0.000 0.472 215 V N 1.205 121.122 119.914 0.005 0.000 2.358 215 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 215 V C 2.524 178.634 176.094 0.026 0.000 1.047 215 V CA 1.700 63.999 62.300 -0.001 0.000 1.035 215 V CB -0.778 31.084 31.823 0.064 0.000 0.658 215 V HN 0.177 nan 8.190 nan 0.000 0.452 216 A N 0.049 122.925 122.820 0.093 0.000 1.902 216 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 216 A C 2.191 179.809 177.584 0.057 0.000 1.181 216 A CA 1.866 53.995 52.037 0.154 0.000 0.623 216 A CB -0.552 18.543 19.000 0.159 0.000 0.818 216 A HN 0.502 nan 8.150 nan 0.000 0.443 217 I N 0.021 120.580 120.570 -0.018 0.000 2.226 217 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 217 I C 2.566 178.668 176.117 -0.025 0.000 1.100 217 I CA 1.563 62.843 61.300 -0.034 0.000 1.374 217 I CB -0.488 37.482 38.000 -0.050 0.000 1.057 217 I HN 0.516 nan 8.210 nan 0.000 0.413 218 N N 1.454 120.126 118.700 -0.046 0.000 2.084 218 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 218 N C 1.976 177.426 175.510 -0.100 0.000 1.030 218 N CA 1.703 54.707 53.050 -0.078 0.000 0.849 218 N CB 0.056 38.475 38.487 -0.113 0.000 1.012 218 N HN 0.329 nan 8.380 nan 0.000 0.423 219 A N 0.935 123.688 122.820 -0.112 0.000 1.908 219 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 219 A C 2.526 180.104 177.584 -0.011 0.000 1.181 219 A CA 1.472 53.451 52.037 -0.097 0.000 0.627 219 A CB -0.837 18.195 19.000 0.053 0.000 0.818 219 A HN 0.220 nan 8.150 nan 0.000 0.445 220 V N -0.548 119.381 119.914 0.026 0.000 2.427 220 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 220 V C 2.574 178.637 176.094 -0.052 0.000 1.051 220 V CA 1.857 64.152 62.300 -0.009 0.000 1.048 220 V CB -0.544 31.327 31.823 0.080 0.000 0.666 220 V HN 0.390 nan 8.190 nan 0.000 0.456 221 V N 0.668 120.567 119.914 -0.025 0.000 2.270 221 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 221 V C 2.556 178.625 176.094 -0.043 0.000 1.043 221 V CA 2.221 64.510 62.300 -0.018 0.000 1.014 221 V CB -0.599 31.215 31.823 -0.015 0.000 0.645 221 V HN 0.550 nan 8.190 nan 0.000 0.447 222 V N -2.201 117.673 119.914 -0.067 0.000 2.490 222 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 222 V C 2.199 178.225 176.094 -0.112 0.000 1.061 222 V CA 2.447 64.699 62.300 -0.080 0.000 1.064 222 V CB -1.541 30.223 31.823 -0.098 0.000 0.670 222 V HN 0.537 nan 8.190 nan 0.000 0.461 223 T N 1.141 115.614 114.554 -0.135 0.000 2.708 223 T HA -0.146 4.204 4.350 -0.001 0.000 0.266 223 T C 1.928 176.464 174.700 -0.274 0.000 1.037 223 T CA 2.023 63.988 62.100 -0.225 0.000 1.146 223 T CB -0.536 68.206 68.868 -0.209 0.000 0.865 223 T HN 0.572 nan 8.240 nan 0.000 0.435 224 N N 0.593 119.197 118.700 -0.161 0.000 2.223 224 N HA -0.069 4.671 4.740 -0.001 0.000 0.185 224 N C 1.985 177.501 175.510 0.009 0.000 1.016 224 N CA 1.235 54.285 53.050 -0.001 0.000 0.863 224 N CB -0.320 38.241 38.487 0.124 0.000 0.983 224 N HN 0.374 nan 8.380 nan 0.000 0.429 225 T N 0.188 114.723 114.554 -0.032 0.000 2.668 225 T HA -0.120 4.230 4.350 -0.001 0.000 0.262 225 T C 2.075 176.744 174.700 -0.051 0.000 1.045 225 T CA 1.388 63.477 62.100 -0.018 0.000 1.152 225 T CB -0.459 68.396 68.868 -0.021 0.000 0.864 225 T HN 0.197 nan 8.240 nan 0.000 0.419 226 S N 0.875 116.512 115.700 -0.104 0.000 2.383 226 S HA -0.123 4.347 4.470 -0.001 0.000 0.229 226 S C 2.340 176.827 174.600 -0.189 0.000 1.030 226 S CA 1.434 59.563 58.200 -0.118 0.000 1.002 226 S CB -0.579 62.531 63.200 -0.149 0.000 0.829 226 S HN 0.505 nan 8.310 nan 0.000 0.467 227 A N 1.310 123.929 122.820 -0.335 0.000 1.877 227 A HA 0.156 4.475 4.320 -0.001 0.000 0.216 227 A C 2.488 179.932 177.584 -0.234 0.000 1.186 227 A CA 1.954 53.679 52.037 -0.521 0.000 0.620 227 A CB -1.437 16.923 19.000 -1.065 0.000 0.822 227 A HN 0.769 nan 8.150 nan 0.000 0.443 228 A N -0.632 122.176 122.820 -0.020 0.000 1.902 228 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 228 A C 2.252 179.921 177.584 0.143 0.000 1.181 228 A CA 1.819 53.951 52.037 0.158 0.000 0.623 228 A CB -0.936 18.171 19.000 0.178 0.000 0.818 228 A HN 0.385 nan 8.150 nan 0.000 0.443 229 V N -0.137 119.822 119.914 0.075 0.000 2.261 229 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 229 V C 3.072 179.274 176.094 0.181 0.000 1.047 229 V CA 2.002 64.369 62.300 0.112 0.000 1.015 229 V CB -1.320 30.540 31.823 0.061 0.000 0.642 229 V HN 0.603 nan 8.190 nan 0.000 0.446 230 A N 0.425 123.298 122.820 0.089 0.000 1.978 230 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 230 A C 2.356 180.019 177.584 0.132 0.000 1.170 230 A CA 1.982 54.079 52.037 0.100 0.000 0.636 230 A CB -1.106 17.864 19.000 -0.049 0.000 0.810 230 A HN 0.558 nan 8.150 nan 0.000 0.448 231 G N -1.661 107.188 108.800 0.082 0.000 2.403 231 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.216 231 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.216 231 G C 1.418 176.466 174.900 0.245 0.000 1.154 231 G CA 0.952 46.123 45.100 0.118 0.000 0.784 231 G HN 0.472 nan 8.290 nan 0.000 0.538 232 F N 1.334 121.369 119.950 0.141 0.000 2.134 232 F HA -0.081 4.445 4.527 -0.000 0.000 0.299 232 F C 2.683 178.589 175.800 0.176 0.000 1.097 232 F CA 1.280 59.373 58.000 0.155 0.000 1.264 232 F CB -0.239 38.835 39.000 0.124 0.000 1.001 232 F HN -0.001 nan 8.300 nan 0.000 0.479 233 V N -0.617 119.490 119.914 0.322 0.000 2.233 233 V HA -0.345 3.774 4.120 -0.001 0.000 0.247 233 V C 2.084 178.267 176.094 0.148 0.000 1.050 233 V CA 2.309 64.737 62.300 0.214 0.000 1.010 233 V CB -1.097 30.886 31.823 0.266 0.000 0.637 233 V HN 0.497 nan 8.190 nan 0.000 0.444 234 W N -0.801 120.500 121.300 0.002 0.000 2.364 234 W HA -0.147 4.513 4.660 -0.000 0.000 0.281 234 W C 2.552 179.041 176.519 -0.051 0.000 1.219 234 W CA 1.671 59.024 57.345 0.013 0.000 1.220 234 W CB -0.564 28.956 29.460 0.100 0.000 1.127 234 W HN 0.182 nan 8.180 nan 0.000 0.556 235 M N -0.529 119.140 119.600 0.116 0.000 2.132 235 M HA -0.198 4.282 4.480 -0.001 0.000 0.263 235 M C 1.756 178.030 176.300 -0.043 0.000 1.065 235 M CA 1.629 56.907 55.300 -0.037 0.000 1.122 235 M CB -0.418 32.124 32.600 -0.098 0.000 1.365 235 M HN -0.180 nan 8.290 nan 0.000 0.411 236 V N 0.826 120.678 119.914 -0.104 0.000 2.343 236 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 236 V C 2.244 178.317 176.094 -0.034 0.000 1.051 236 V CA 1.811 64.089 62.300 -0.037 0.000 1.036 236 V CB -0.668 31.067 31.823 -0.145 0.000 0.654 236 V HN 0.504 nan 8.190 nan 0.000 0.451 237 I N 0.824 121.295 120.570 -0.165 0.000 2.264 237 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 237 I C 2.592 178.591 176.117 -0.197 0.000 1.111 237 I CA 1.682 62.789 61.300 -0.322 0.000 1.382 237 I CB -0.949 36.589 38.000 -0.769 0.000 1.060 237 I HN 0.416 nan 8.210 nan 0.000 0.418 238 G N 0.231 108.964 108.800 -0.111 0.000 2.418 238 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 238 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 238 G C 1.446 176.319 174.900 -0.046 0.000 1.158 238 G CA 0.239 45.294 45.100 -0.076 0.000 0.771 238 G HN 0.328 nan 8.290 nan 0.000 0.545 239 W N 0.879 122.131 121.300 -0.080 0.000 2.381 239 W HA 0.100 4.759 4.660 -0.001 0.000 0.301 239 W C 2.564 179.040 176.519 -0.072 0.000 1.205 239 W CA 0.426 57.730 57.345 -0.068 0.000 1.285 239 W CB -0.614 28.798 29.460 -0.080 0.000 1.133 239 W HN 0.167 nan 8.180 nan 0.000 0.521 240 I N 0.387 121.042 120.570 0.142 0.000 2.264 240 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 240 I C 1.836 177.963 176.117 0.016 0.000 1.111 240 I CA 1.529 62.851 61.300 0.036 0.000 1.382 240 I CB -0.387 37.587 38.000 -0.044 0.000 1.060 240 I HN -0.141 nan 8.210 nan 0.000 0.418 241 K N 0.113 120.512 120.400 -0.001 0.000 2.374 241 K HA 0.248 4.567 4.320 -0.001 0.000 0.196 241 K C 0.790 177.402 176.600 0.021 0.000 1.023 241 K CA 0.484 56.771 56.287 -0.000 0.000 1.103 241 K CB 0.967 33.459 32.500 -0.014 0.000 0.848 241 K HN 0.492 nan 8.250 nan 0.000 0.528 242 G N 0.816 109.643 108.800 0.044 0.000 1.884 242 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.053 242 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.053 242 G C -1.437 173.481 174.900 0.031 0.000 0.780 242 G CA -0.730 44.396 45.100 0.043 0.000 1.118 242 G HN -0.078 nan 8.290 nan 0.000 0.344 243 K N 2.230 122.593 120.400 -0.061 0.000 2.259 243 K HA 0.558 4.878 4.320 -0.001 0.000 0.252 243 K C -2.647 173.780 176.600 -0.288 0.000 0.936 243 K CA -1.946 54.221 56.287 -0.199 0.000 0.810 243 K CB 2.361 34.788 32.500 -0.120 0.000 1.143 243 K HN 0.325 nan 8.250 nan 0.000 0.427 244 P HA 0.096 nan 4.420 nan 0.000 0.268 244 P C 0.136 177.286 177.300 -0.249 0.000 1.541 244 P CA -0.245 62.591 63.100 -0.441 0.000 1.093 244 P CB 0.068 31.282 31.700 -0.811 0.000 1.551 245 G N 2.428 111.161 108.800 -0.112 0.000 2.491 245 G HA2 0.153 4.112 3.960 -0.001 0.000 0.242 245 G HA3 0.153 4.112 3.960 -0.001 0.000 0.242 245 G C 1.254 176.144 174.900 -0.017 0.000 1.266 245 G CA -0.140 44.927 45.100 -0.054 0.000 0.844 245 G HN 0.443 nan 8.290 nan 0.000 0.571 246 S N 1.849 117.542 115.700 -0.012 0.000 2.400 246 S HA -0.159 4.311 4.470 -0.001 0.000 0.232 246 S C 2.211 176.848 174.600 0.062 0.000 1.025 246 S CA 1.127 59.338 58.200 0.019 0.000 0.993 246 S CB -0.379 62.830 63.200 0.015 0.000 0.808 246 S HN 0.463 nan 8.310 nan 0.000 0.478 247 L N 1.402 122.661 121.223 0.060 0.000 2.017 247 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 247 L C 3.085 180.041 176.870 0.144 0.000 1.073 247 L CA 1.351 56.242 54.840 0.085 0.000 0.745 247 L CB -1.450 40.642 42.059 0.055 0.000 0.894 247 L HN 0.531 nan 8.230 nan 0.000 0.432 248 G N 0.328 109.251 108.800 0.205 0.000 2.418 248 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 248 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 248 G C 1.595 176.677 174.900 0.303 0.000 1.158 248 G CA 0.678 46.031 45.100 0.422 0.000 0.771 248 G HN 0.245 nan 8.290 nan 0.000 0.545 249 I N 1.003 121.679 120.570 0.176 0.000 2.099 249 I HA -0.229 3.940 4.170 -0.001 0.000 0.239 249 I C 3.013 179.159 176.117 0.049 0.000 1.066 249 I CA 1.698 63.071 61.300 0.121 0.000 1.324 249 I CB -0.474 37.579 38.000 0.089 0.000 1.037 249 I HN 0.197 nan 8.210 nan 0.000 0.401 250 V N -2.569 117.391 119.914 0.077 0.000 2.515 250 V HA -0.175 3.944 4.120 -0.001 0.000 0.250 250 V C 2.326 178.373 176.094 -0.078 0.000 1.058 250 V CA 1.957 64.304 62.300 0.078 0.000 1.064 250 V CB -0.807 31.147 31.823 0.217 0.000 0.675 250 V HN 0.291 nan 8.190 nan 0.000 0.461 251 S N 1.418 117.041 115.700 -0.129 0.000 2.382 251 S HA -0.000 4.470 4.470 -0.001 0.000 0.228 251 S C 2.008 176.033 174.600 -0.958 0.000 1.027 251 S CA 1.504 59.465 58.200 -0.398 0.000 0.991 251 S CB -0.742 62.223 63.200 -0.390 0.000 0.823 251 S HN 0.830 nan 8.310 nan 0.000 0.469 252 G N 1.271 109.426 108.800 -1.076 0.000 2.394 252 G HA2 0.009 3.969 3.960 -0.001 0.000 0.215 252 G HA3 0.009 3.969 3.960 -0.001 0.000 0.215 252 G C 1.568 176.105 174.900 -0.605 0.000 1.165 252 G CA 0.754 45.076 45.100 -1.296 0.000 0.784 252 G HN 0.555 nan 8.290 nan 0.000 0.535 253 A N 0.837 123.418 122.820 -0.398 0.000 1.940 253 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 253 A C 2.364 179.580 177.584 -0.614 0.000 1.176 253 A CA 1.283 53.064 52.037 -0.428 0.000 0.631 253 A CB -0.356 18.461 19.000 -0.304 0.000 0.814 253 A HN 0.388 nan 8.150 nan 0.000 0.446 254 I N -0.469 119.765 120.570 -0.561 0.000 2.493 254 I HA -0.214 3.956 4.170 -0.001 0.000 0.254 254 I C 2.866 178.614 176.117 -0.614 0.000 1.160 254 I CA 0.772 61.707 61.300 -0.609 0.000 1.445 254 I CB -0.284 37.433 38.000 -0.472 0.000 1.086 254 I HN 0.363 nan 8.210 nan 0.000 0.433 255 A N 1.035 123.528 122.820 -0.545 0.000 1.898 255 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 255 A C 2.446 179.830 177.584 -0.334 0.000 1.181 255 A CA 1.815 53.614 52.037 -0.397 0.000 0.620 255 A CB -1.310 17.513 19.000 -0.295 0.000 0.819 255 A HN 0.433 nan 8.150 nan 0.000 0.442 256 G N -0.291 108.289 108.800 -0.366 0.000 2.408 256 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 256 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 256 G C 1.549 176.157 174.900 -0.487 0.000 1.150 256 G CA 0.975 45.886 45.100 -0.315 0.000 0.776 256 G HN 0.424 nan 8.290 nan 0.000 0.542 257 L N 0.561 121.303 121.223 -0.802 0.000 2.056 257 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 257 L C 3.385 179.689 176.870 -0.944 0.000 1.078 257 L CA 1.014 55.104 54.840 -1.250 0.000 0.749 257 L CB -0.357 40.378 42.059 -2.206 0.000 0.901 257 L HN 0.297 nan 8.230 nan 0.000 0.433 258 A N -0.041 122.342 122.820 -0.728 0.000 1.898 258 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 258 A C 2.516 179.913 177.584 -0.312 0.000 1.181 258 A CA 1.587 53.258 52.037 -0.611 0.000 0.620 258 A CB -0.668 17.993 19.000 -0.565 0.000 0.819 258 A HN 0.384 nan 8.150 nan 0.000 0.442 259 A N -0.582 122.117 122.820 -0.201 0.000 1.933 259 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 259 A C 2.031 179.558 177.584 -0.094 0.000 1.175 259 A CA 1.682 53.681 52.037 -0.063 0.000 0.628 259 A CB -0.471 18.588 19.000 0.100 0.000 0.814 259 A HN 0.525 nan 8.150 nan 0.000 0.444 260 I N -0.398 120.096 120.570 -0.127 0.000 2.761 260 I HA -0.091 4.079 4.170 -0.001 0.000 0.261 260 I C 2.219 178.370 176.117 0.056 0.000 1.198 260 I CA 1.554 62.804 61.300 -0.084 0.000 1.482 260 I CB -0.477 37.429 38.000 -0.157 0.000 1.100 260 I HN 0.268 nan 8.210 nan 0.000 0.445 261 T N 2.845 117.501 114.554 0.170 0.000 2.653 261 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 261 T C -0.578 174.425 174.700 0.506 0.000 1.035 261 T CA 2.266 64.663 62.100 0.495 0.000 1.154 261 T CB -1.390 67.946 68.868 0.780 0.000 0.862 261 T HN 0.366 nan 8.240 nan 0.000 0.441 262 P HA 0.127 nan 4.420 nan 0.000 0.223 262 P C 0.711 178.243 177.300 0.387 0.000 1.151 262 P CA 1.063 64.401 63.100 0.397 0.000 0.787 262 P CB 0.020 31.878 31.700 0.263 0.000 0.788 263 A N -0.661 122.294 122.820 0.225 0.000 2.382 263 A HA 0.538 4.858 4.320 -0.001 0.000 0.228 263 A C 2.184 179.678 177.584 -0.151 0.000 1.217 263 A CA 0.609 52.735 52.037 0.149 0.000 0.923 263 A CB -0.697 18.334 19.000 0.053 0.000 0.979 263 A HN 0.099 nan 8.150 nan 0.000 0.515 264 A N 0.088 122.809 122.820 -0.164 0.000 2.009 264 A HA -0.074 4.246 4.320 -0.001 0.000 0.222 264 A C 1.997 179.019 177.584 -0.937 0.000 1.175 264 A CA 2.049 53.864 52.037 -0.370 0.000 0.651 264 A CB -0.877 18.102 19.000 -0.034 0.000 0.815 264 A HN 0.944 nan 8.150 nan 0.000 0.459 265 G N -3.461 104.127 108.800 -2.021 0.000 3.233 265 G HA2 0.386 4.346 3.960 -0.001 0.000 0.234 265 G HA3 0.386 4.346 3.960 -0.001 0.000 0.234 265 G C 0.726 174.955 174.900 -1.118 0.000 1.137 265 G CA 0.296 44.233 45.100 -1.938 0.000 0.763 265 G HN 0.491 nan 8.290 nan 0.000 0.549 266 F N -0.164 119.580 119.950 -0.343 0.000 2.778 266 F HA 0.275 4.802 4.527 -0.001 0.000 0.314 266 F C 0.935 176.638 175.800 -0.162 0.000 1.073 266 F CA -0.507 57.393 58.000 -0.167 0.000 1.218 266 F CB 0.682 39.617 39.000 -0.109 0.000 1.037 266 F HN 0.014 nan 8.300 nan 0.000 0.594 267 V N -0.921 118.977 119.914 -0.027 0.000 2.975 267 V HA 0.591 4.710 4.120 -0.001 0.000 0.318 267 V C -0.672 175.383 176.094 -0.065 0.000 1.077 267 V CA -1.043 61.231 62.300 -0.042 0.000 1.000 267 V CB 1.483 33.297 31.823 -0.014 0.000 1.066 267 V HN 0.143 nan 8.190 nan 0.000 0.452 268 D N 0.518 120.899 120.400 -0.031 0.000 2.437 268 D HA 0.357 4.997 4.640 -0.001 0.000 0.259 268 D C 0.890 177.190 176.300 0.001 0.000 1.118 268 D CA -0.194 53.797 54.000 -0.016 0.000 1.017 268 D CB 1.488 42.297 40.800 0.015 0.000 1.120 268 D HN 0.320 nan 8.370 nan 0.000 0.541 269 V N 0.126 120.041 119.914 0.002 0.000 2.392 269 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 269 V C 1.927 178.034 176.094 0.022 0.000 1.059 269 V CA 1.915 64.218 62.300 0.005 0.000 1.051 269 V CB -0.608 31.218 31.823 0.004 0.000 0.658 269 V HN 0.545 nan 8.190 nan 0.000 0.455 270 K N -0.291 120.134 120.400 0.041 0.000 2.057 270 K HA -0.057 4.263 4.320 -0.001 0.000 0.206 270 K C 2.153 178.795 176.600 0.070 0.000 1.050 270 K CA 1.311 57.631 56.287 0.055 0.000 0.935 270 K CB -0.657 31.885 32.500 0.070 0.000 0.715 270 K HN 0.597 nan 8.250 nan 0.000 0.439 271 G N 1.234 110.083 108.800 0.082 0.000 2.408 271 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 271 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 271 G C 1.627 176.563 174.900 0.060 0.000 1.150 271 G CA 0.884 46.037 45.100 0.088 0.000 0.776 271 G HN 0.338 nan 8.290 nan 0.000 0.542 272 A N 0.709 123.545 122.820 0.028 0.000 1.933 272 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 272 A C 2.378 179.982 177.584 0.033 0.000 1.175 272 A CA 1.190 53.231 52.037 0.007 0.000 0.628 272 A CB -0.312 18.674 19.000 -0.023 0.000 0.814 272 A HN 0.393 nan 8.150 nan 0.000 0.444 273 I N -0.618 119.977 120.570 0.042 0.000 2.179 273 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 273 I C 2.357 178.528 176.117 0.089 0.000 1.088 273 I CA 1.148 62.477 61.300 0.049 0.000 1.357 273 I CB -0.397 37.624 38.000 0.034 0.000 1.051 273 I HN 0.152 nan 8.210 nan 0.000 0.409 274 V N 1.228 121.211 119.914 0.116 0.000 2.287 274 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 274 V C 2.337 178.609 176.094 0.297 0.000 1.053 274 V CA 1.923 64.329 62.300 0.176 0.000 1.027 274 V CB -0.415 31.523 31.823 0.192 0.000 0.646 274 V HN 0.325 nan 8.190 nan 0.000 0.447 275 I N 0.514 121.270 120.570 0.309 0.000 2.163 275 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 275 I C 2.580 178.952 176.117 0.425 0.000 1.085 275 I CA 1.852 63.428 61.300 0.459 0.000 1.347 275 I CB -0.919 37.138 38.000 0.096 0.000 1.044 275 I HN 0.425 nan 8.210 nan 0.000 0.408 276 G N 0.654 109.568 108.800 0.190 0.000 2.421 276 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 276 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 276 G C 1.734 176.714 174.900 0.134 0.000 1.171 276 G CA 0.385 45.555 45.100 0.116 0.000 0.775 276 G HN 0.283 nan 8.290 nan 0.000 0.543 277 L N 0.398 121.697 121.223 0.127 0.000 1.970 277 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 277 L C 3.026 179.923 176.870 0.045 0.000 1.071 277 L CA 1.408 56.307 54.840 0.098 0.000 0.751 277 L CB -0.337 41.770 42.059 0.080 0.000 0.889 277 L HN 0.153 nan 8.230 nan 0.000 0.432 278 V N 0.117 120.028 119.914 -0.005 0.000 2.332 278 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 278 V C 2.778 178.680 176.094 -0.320 0.000 1.055 278 V CA 1.712 63.843 62.300 -0.281 0.000 1.038 278 V CB -1.120 30.290 31.823 -0.689 0.000 0.651 278 V HN 0.607 nan 8.190 nan 0.000 0.450 279 A N 0.681 123.445 122.820 -0.093 0.000 1.883 279 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 279 A C 2.465 180.120 177.584 0.118 0.000 1.186 279 A CA 2.176 54.245 52.037 0.053 0.000 0.624 279 A CB -1.397 17.751 19.000 0.246 0.000 0.822 279 A HN 0.535 nan 8.150 nan 0.000 0.444 280 G N -0.083 108.828 108.800 0.185 0.000 2.446 280 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 280 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 280 G C 1.542 176.641 174.900 0.331 0.000 1.168 280 G CA 1.228 46.584 45.100 0.428 0.000 0.771 280 G HN 0.496 nan 8.290 nan 0.000 0.551 281 I N 0.880 121.502 120.570 0.086 0.000 2.110 281 I HA -0.175 3.995 4.170 -0.001 0.000 0.236 281 I C 3.031 179.145 176.117 -0.006 0.000 1.068 281 I CA 1.451 62.739 61.300 -0.021 0.000 1.333 281 I CB -0.575 37.374 38.000 -0.084 0.000 1.054 281 I HN 0.183 nan 8.210 nan 0.000 0.402 282 V N -1.447 118.425 119.914 -0.071 0.000 2.392 282 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 282 V C 2.394 178.496 176.094 0.014 0.000 1.059 282 V CA 1.691 63.947 62.300 -0.073 0.000 1.051 282 V CB -1.409 30.305 31.823 -0.182 0.000 0.658 282 V HN 0.519 nan 8.190 nan 0.000 0.455 283 C N -0.567 118.799 119.300 0.111 0.000 2.440 283 C HA -0.021 4.439 4.460 -0.001 0.000 0.278 283 C C 2.567 177.738 174.990 0.301 0.000 1.295 283 C CA 1.244 60.378 59.018 0.193 0.000 1.738 283 C CB -1.262 26.643 27.740 0.275 0.000 1.987 283 C HN 0.730 nan 8.230 nan 0.000 0.492 284 Y N 1.421 121.793 120.300 0.121 0.000 2.181 284 Y HA -0.106 4.444 4.550 -0.001 0.000 0.288 284 Y C 2.228 178.039 175.900 -0.148 0.000 1.146 284 Y CA 1.426 59.320 58.100 -0.345 0.000 1.164 284 Y CB -0.424 37.488 38.460 -0.912 0.000 0.982 284 Y HN 0.230 nan 8.280 nan 0.000 0.515 285 L N -0.757 120.543 121.223 0.128 0.000 2.046 285 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 285 L C 2.721 179.677 176.870 0.143 0.000 1.077 285 L CA 1.189 56.098 54.840 0.116 0.000 0.747 285 L CB -1.009 41.080 42.059 0.050 0.000 0.896 285 L HN 0.307 nan 8.230 nan 0.000 0.432 286 A N -0.340 122.551 122.820 0.118 0.000 1.933 286 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 286 A C 2.336 180.150 177.584 0.384 0.000 1.175 286 A CA 1.825 53.998 52.037 0.227 0.000 0.628 286 A CB -0.475 18.417 19.000 -0.180 0.000 0.814 286 A HN 0.428 nan 8.150 nan 0.000 0.444 287 M N -0.459 119.244 119.600 0.172 0.000 2.067 287 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 287 M C 1.301 177.654 176.300 0.089 0.000 1.069 287 M CA 2.335 57.713 55.300 0.129 0.000 1.117 287 M CB -0.354 32.218 32.600 -0.045 0.000 1.334 287 M HN 0.310 nan 8.290 nan 0.000 0.407 288 D N -0.132 120.270 120.400 0.003 0.000 2.178 288 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 288 D C 1.709 178.100 176.300 0.152 0.000 0.980 288 D CA 1.303 55.331 54.000 0.047 0.000 0.842 288 D CB -0.473 40.370 40.800 0.072 0.000 0.948 288 D HN 0.476 nan 8.370 nan 0.000 0.472 289 F N 1.966 121.969 119.950 0.088 0.000 2.113 289 F HA -0.170 4.357 4.527 -0.001 0.000 0.297 289 F C 2.337 178.188 175.800 0.085 0.000 1.103 289 F CA 1.280 59.341 58.000 0.101 0.000 1.248 289 F CB 0.115 39.206 39.000 0.153 0.000 0.999 289 F HN -0.138 nan 8.300 nan 0.000 0.475 290 R N 0.793 121.346 120.500 0.087 0.000 2.148 290 R HA -0.062 4.277 4.340 -0.001 0.000 0.227 290 R C 1.745 177.995 176.300 -0.084 0.000 1.103 290 R CA 2.056 58.083 56.100 -0.122 0.000 0.983 290 R CB -1.441 28.875 30.300 0.027 0.000 0.874 290 R HN 0.435 nan 8.270 nan 0.000 0.451 291 I N 0.847 121.419 120.570 0.003 0.000 2.286 291 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 291 I C 2.590 178.679 176.117 -0.046 0.000 1.104 291 I CA 1.330 62.640 61.300 0.016 0.000 1.397 291 I CB -0.340 37.670 38.000 0.016 0.000 1.072 291 I HN 0.279 nan 8.210 nan 0.000 0.417 292 K N 1.334 121.684 120.400 -0.084 0.000 2.097 292 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 292 K C 1.688 178.188 176.600 -0.166 0.000 1.049 292 K CA 1.261 57.487 56.287 -0.103 0.000 0.933 292 K CB 0.146 32.603 32.500 -0.070 0.000 0.717 292 K HN 0.042 nan 8.250 nan 0.000 0.442 293 K N 1.186 121.404 120.400 -0.304 0.000 2.525 293 K HA -0.006 4.314 4.320 -0.001 0.000 0.192 293 K C -0.038 176.477 176.600 -0.141 0.000 1.029 293 K CA 0.375 56.484 56.287 -0.296 0.000 1.029 293 K CB 0.098 32.285 32.500 -0.522 0.000 0.814 293 K HN 0.215 nan 8.250 nan 0.000 0.503 294 K N 0.428 120.795 120.400 -0.055 0.000 3.069 294 K HA -0.176 4.144 4.320 -0.001 0.000 0.267 294 K C -0.428 176.259 176.600 0.145 0.000 1.082 294 K CA 0.412 56.756 56.287 0.095 0.000 0.782 294 K CB -1.690 30.848 32.500 0.063 0.000 1.230 294 K HN 0.197 nan 8.250 nan 0.000 0.488 295 I N 1.054 121.634 120.570 0.017 0.000 2.325 295 I HA 0.029 4.199 4.170 -0.001 0.000 0.291 295 I C 0.860 176.870 176.117 -0.179 0.000 1.019 295 I CA -0.399 60.844 61.300 -0.096 0.000 1.302 295 I CB 0.862 38.754 38.000 -0.180 0.000 1.401 295 I HN 0.019 nan 8.210 nan 0.000 0.485 296 D N 6.423 126.544 120.400 -0.464 0.000 2.934 296 D HA -0.058 4.582 4.640 -0.001 0.000 0.237 296 D C 0.445 176.496 176.300 -0.415 0.000 1.158 296 D CA 0.152 53.635 54.000 -0.861 0.000 0.971 296 D CB 0.149 40.162 40.800 -1.312 0.000 1.123 296 D HN 0.325 nan 8.370 nan 0.000 0.467 297 E N 0.976 121.041 120.200 -0.226 0.000 2.261 297 E HA 0.057 4.407 4.350 -0.001 0.000 0.308 297 E C 0.763 177.311 176.600 -0.088 0.000 1.400 297 E CA -0.085 56.243 56.400 -0.120 0.000 1.542 297 E CB -0.114 29.556 29.700 -0.049 0.000 1.369 297 E HN 0.201 nan 8.360 nan 0.000 0.493 298 S N 1.636 117.236 115.700 -0.166 0.000 2.412 298 S HA -0.265 4.204 4.470 -0.001 0.000 0.311 298 S C 1.484 176.041 174.600 -0.072 0.000 1.182 298 S CA 1.914 60.034 58.200 -0.133 0.000 1.365 298 S CB -0.312 62.780 63.200 -0.179 0.000 1.295 298 S HN 0.611 nan 8.310 nan 0.000 0.463 299 L N 1.265 122.404 121.223 -0.139 0.000 2.728 299 L HA 0.246 4.586 4.340 -0.001 0.000 0.235 299 L C -0.267 176.655 176.870 0.086 0.000 1.197 299 L CA -0.083 54.701 54.840 -0.094 0.000 0.992 299 L CB -0.430 41.391 42.059 -0.397 0.000 1.263 299 L HN 0.195 nan 8.230 nan 0.000 0.484 300 D N 0.646 121.117 120.400 0.119 0.000 2.723 300 D HA -0.225 4.414 4.640 -0.001 0.000 0.236 300 D C 1.393 177.865 176.300 0.287 0.000 1.138 300 D CA 0.882 55.014 54.000 0.220 0.000 0.676 300 D CB -0.314 40.615 40.800 0.214 0.000 1.069 300 D HN 0.510 nan 8.370 nan 0.000 0.430 301 A N -0.944 122.054 122.820 0.298 0.000 1.933 301 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 301 A C 2.052 179.863 177.584 0.378 0.000 1.175 301 A CA 1.736 54.022 52.037 0.415 0.000 0.628 301 A CB -0.540 18.616 19.000 0.259 0.000 0.814 301 A HN 0.548 nan 8.150 nan 0.000 0.444 302 W N 0.538 121.908 121.300 0.116 0.000 2.413 302 W HA -0.014 4.645 4.660 -0.000 0.000 0.315 302 W C 2.455 178.992 176.519 0.031 0.000 1.186 302 W CA 2.069 59.420 57.345 0.009 0.000 1.326 302 W CB -0.456 28.948 29.460 -0.093 0.000 1.153 302 W HN 0.305 nan 8.180 nan 0.000 0.489 303 A N 0.692 123.484 122.820 -0.046 0.000 1.908 303 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 303 A C 1.969 179.413 177.584 -0.233 0.000 1.181 303 A CA 2.288 54.120 52.037 -0.342 0.000 0.627 303 A CB -0.921 18.147 19.000 0.113 0.000 0.818 303 A HN 0.352 nan 8.150 nan 0.000 0.445 304 I N -1.232 119.292 120.570 -0.077 0.000 2.260 304 I HA -0.091 4.079 4.170 -0.001 0.000 0.237 304 I C 2.406 178.382 176.117 -0.235 0.000 1.075 304 I CA 1.356 62.556 61.300 -0.168 0.000 1.376 304 I CB -1.829 36.041 38.000 -0.217 0.000 1.107 304 I HN 0.412 nan 8.210 nan 0.000 0.420 305 H N 0.498 119.603 119.070 0.059 0.000 2.317 305 H HA 0.032 4.587 4.556 -0.001 0.000 0.304 305 H C 2.246 177.685 175.328 0.184 0.000 1.067 305 H CA 1.440 57.591 56.048 0.171 0.000 1.352 305 H CB -0.456 29.479 29.762 0.287 0.000 1.398 305 H HN 0.298 nan 8.280 nan 0.000 0.510 306 G N 2.186 111.102 108.800 0.192 0.000 2.552 306 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 306 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 306 G C 1.647 176.633 174.900 0.143 0.000 1.240 306 G CA 0.885 46.087 45.100 0.169 0.000 0.796 306 G HN 0.172 nan 8.290 nan 0.000 0.568 307 I N 1.972 122.382 120.570 -0.266 0.000 2.286 307 I HA -0.070 4.099 4.170 -0.001 0.000 0.248 307 I C 3.019 179.177 176.117 0.069 0.000 1.115 307 I CA 1.286 62.508 61.300 -0.130 0.000 1.392 307 I CB -1.653 36.116 38.000 -0.385 0.000 1.065 307 I HN 0.257 nan 8.210 nan 0.000 0.418 308 G N 0.670 109.492 108.800 0.036 0.000 2.402 308 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.216 308 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.216 308 G C 1.743 176.737 174.900 0.156 0.000 1.162 308 G CA 0.772 45.928 45.100 0.094 0.000 0.777 308 G HN 0.466 nan 8.290 nan 0.000 0.539 309 G N 0.521 109.435 108.800 0.191 0.000 2.422 309 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.218 309 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.218 309 G C 1.719 176.761 174.900 0.236 0.000 1.140 309 G CA 0.688 45.946 45.100 0.263 0.000 0.775 309 G HN 0.412 nan 8.290 nan 0.000 0.545 310 L N -0.417 120.967 121.223 0.269 0.000 2.005 310 L HA 0.015 4.354 4.340 -0.001 0.000 0.207 310 L C 2.597 179.611 176.870 0.240 0.000 1.072 310 L CA 1.672 56.656 54.840 0.240 0.000 0.744 310 L CB -0.314 41.920 42.059 0.291 0.000 0.895 310 L HN 0.560 nan 8.230 nan 0.000 0.433 311 W N 0.699 122.045 121.300 0.076 0.000 2.332 311 W HA -0.206 4.454 4.660 0.000 0.000 0.321 311 W C 1.867 178.421 176.519 0.059 0.000 1.219 311 W CA 1.377 58.754 57.345 0.054 0.000 1.277 311 W CB -0.668 28.813 29.460 0.034 0.000 1.161 311 W HN 0.283 nan 8.180 nan 0.000 0.476 312 G N 0.569 109.159 108.800 -0.350 0.000 2.442 312 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.219 312 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.219 312 G C 1.558 176.284 174.900 -0.289 0.000 1.141 312 G CA 1.413 46.203 45.100 -0.517 0.000 0.763 312 G HN 0.380 nan 8.290 nan 0.000 0.554 313 S N -0.232 115.414 115.700 -0.091 0.000 2.383 313 S HA -0.067 4.402 4.470 -0.001 0.000 0.227 313 S C 2.453 177.002 174.600 -0.085 0.000 1.026 313 S CA 1.037 59.220 58.200 -0.030 0.000 0.981 313 S CB -0.085 63.136 63.200 0.035 0.000 0.818 313 S HN 0.205 nan 8.310 nan 0.000 0.472 314 V N 1.881 121.735 119.914 -0.100 0.000 2.379 314 V HA -0.079 4.041 4.120 -0.001 0.000 0.245 314 V C 2.631 178.616 176.094 -0.182 0.000 1.044 314 V CA 1.443 63.700 62.300 -0.072 0.000 1.036 314 V CB -1.146 30.715 31.823 0.063 0.000 0.664 314 V HN 0.517 nan 8.190 nan 0.000 0.453 315 A N -0.005 122.525 122.820 -0.484 0.000 2.024 315 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 315 A C 2.372 179.799 177.584 -0.261 0.000 1.164 315 A CA 1.984 53.668 52.037 -0.589 0.000 0.643 315 A CB -0.674 17.581 19.000 -1.241 0.000 0.806 315 A HN 0.355 nan 8.150 nan 0.000 0.451 316 V N -0.221 119.576 119.914 -0.195 0.000 2.332 316 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 316 V C 2.707 178.749 176.094 -0.087 0.000 1.055 316 V CA 2.019 64.264 62.300 -0.090 0.000 1.038 316 V CB -1.309 30.481 31.823 -0.055 0.000 0.651 316 V HN 0.627 nan 8.190 nan 0.000 0.450 317 G N -0.989 107.760 108.800 -0.086 0.000 2.598 317 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.215 317 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.215 317 G C 1.415 176.317 174.900 0.003 0.000 1.131 317 G CA 0.549 45.618 45.100 -0.050 0.000 0.785 317 G HN 0.539 nan 8.290 nan 0.000 0.539 318 I N -0.843 119.734 120.570 0.012 0.000 3.172 318 I HA 0.202 4.371 4.170 -0.001 0.000 0.278 318 I C 1.798 177.996 176.117 0.135 0.000 1.174 318 I CA 0.477 61.815 61.300 0.065 0.000 1.445 318 I CB 0.248 38.289 38.000 0.067 0.000 1.175 318 I HN 0.028 nan 8.210 nan 0.000 0.447 319 L N 0.734 122.031 121.223 0.123 0.000 2.766 319 L HA 0.412 4.751 4.340 -0.001 0.000 0.242 319 L C 1.022 177.994 176.870 0.169 0.000 1.136 319 L CA -0.422 54.559 54.840 0.235 0.000 0.933 319 L CB 0.065 42.213 42.059 0.148 0.000 1.241 319 L HN 0.013 nan 8.230 nan 0.000 0.522 320 A N 1.420 124.277 122.820 0.062 0.000 2.566 320 A HA 0.017 4.337 4.320 -0.001 0.000 0.245 320 A C 0.167 177.560 177.584 -0.319 0.000 1.056 320 A CA 0.357 52.367 52.037 -0.044 0.000 0.757 320 A CB -0.158 18.807 19.000 -0.058 0.000 0.979 320 A HN 0.318 nan 8.150 nan 0.000 0.508 321 N N 3.965 122.386 118.700 -0.465 0.000 2.444 321 N HA 0.287 5.027 4.740 -0.001 0.000 0.262 321 N C -1.814 173.441 175.510 -0.426 0.000 0.974 321 N CA -2.212 50.271 53.050 -0.946 0.000 0.933 321 N CB 1.851 39.882 38.487 -0.760 0.000 1.137 321 N HN 0.294 nan 8.380 nan 0.000 0.498 322 P HA -0.153 nan 4.420 nan 0.000 0.219 322 P C 0.795 178.031 177.300 -0.106 0.000 1.146 322 P CA 1.090 64.105 63.100 -0.143 0.000 0.808 322 P CB 0.556 32.203 31.700 -0.089 0.000 0.779 323 E N -0.100 120.021 120.200 -0.132 0.000 2.268 323 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 323 E C 1.764 178.327 176.600 -0.062 0.000 0.995 323 E CA 0.564 56.922 56.400 -0.070 0.000 0.836 323 E CB -0.161 29.512 29.700 -0.045 0.000 0.763 323 E HN 0.004 nan 8.360 nan 0.000 0.491 324 V N 0.855 120.717 119.914 -0.086 0.000 2.300 324 V HA -0.056 4.064 4.120 -0.001 0.000 0.241 324 V C 1.437 177.526 176.094 -0.008 0.000 1.034 324 V CA 1.518 63.785 62.300 -0.055 0.000 1.021 324 V CB -0.149 31.629 31.823 -0.075 0.000 0.662 324 V HN 0.260 nan 8.190 nan 0.000 0.458 325 N N -1.238 117.492 118.700 0.049 0.000 2.547 325 N HA 0.271 5.011 4.740 -0.001 0.000 0.285 325 N C 0.726 176.312 175.510 0.127 0.000 1.600 325 N CA 0.767 53.899 53.050 0.137 0.000 0.872 325 N CB 0.883 39.536 38.487 0.277 0.000 1.412 325 N HN 0.393 nan 8.380 nan 0.000 0.489 326 G N 0.233 109.032 108.800 -0.001 0.000 2.779 326 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.230 326 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.230 326 G C 0.109 174.922 174.900 -0.145 0.000 1.243 326 G CA 0.616 45.650 45.100 -0.110 0.000 0.769 326 G HN 0.412 nan 8.290 nan 0.000 0.516 327 Y N 1.991 122.271 120.300 -0.034 0.000 2.480 327 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 327 Y C 0.880 176.704 175.900 -0.127 0.000 1.220 327 Y CA 0.480 58.516 58.100 -0.107 0.000 1.430 327 Y CB 0.928 39.241 38.460 -0.244 0.000 1.311 327 Y HN 0.695 nan 8.280 nan 0.000 0.575 328 A N 1.843 124.700 122.820 0.062 0.000 2.393 328 A HA 0.756 5.076 4.320 -0.001 0.000 0.306 328 A C 0.046 177.680 177.584 0.083 0.000 1.050 328 A CA -0.110 51.945 52.037 0.029 0.000 0.724 328 A CB 0.875 19.915 19.000 0.066 0.000 1.248 328 A HN 0.856 nan 8.150 nan 0.000 0.424 329 G N -0.333 108.557 108.800 0.150 0.000 2.568 329 G HA2 0.466 4.426 3.960 -0.001 0.000 0.293 329 G HA3 0.466 4.426 3.960 -0.001 0.000 0.293 329 G C 0.770 175.771 174.900 0.168 0.000 1.347 329 G CA -0.135 45.051 45.100 0.143 0.000 1.039 329 G HN 0.994 nan 8.290 nan 0.000 0.523 330 L N -0.414 120.873 121.223 0.107 0.000 2.013 330 L HA -0.033 4.306 4.340 -0.001 0.000 0.212 330 L C 2.617 179.516 176.870 0.049 0.000 1.073 330 L CA 1.652 56.533 54.840 0.069 0.000 0.753 330 L CB -0.492 41.596 42.059 0.047 0.000 0.890 330 L HN 0.466 nan 8.230 nan 0.000 0.432 331 L N -1.730 119.515 121.223 0.037 0.000 2.456 331 L HA -0.130 4.209 4.340 -0.001 0.000 0.224 331 L C 0.882 177.549 176.870 -0.338 0.000 1.148 331 L CA 0.604 55.359 54.840 -0.142 0.000 0.825 331 L CB -0.449 41.490 42.059 -0.200 0.000 0.937 331 L HN 0.215 nan 8.230 nan 0.000 0.450 332 F N -0.385 119.574 119.950 0.015 0.000 2.850 332 F HA 0.352 4.879 4.527 0.000 0.000 0.306 332 F C 1.484 177.291 175.800 0.011 0.000 1.162 332 F CA 0.101 58.110 58.000 0.014 0.000 1.327 332 F CB 0.384 39.395 39.000 0.018 0.000 0.953 332 F HN 0.078 nan 8.300 nan 0.000 0.507 333 G N 0.989 109.842 108.800 0.087 0.000 2.159 333 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.256 333 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.256 333 G C 0.119 175.056 174.900 0.063 0.000 0.977 333 G CA 0.015 45.151 45.100 0.061 0.000 0.652 333 G HN 0.517 nan 8.290 nan 0.000 0.531 334 N N 0.435 119.183 118.700 0.080 0.000 2.626 334 N HA 0.473 5.212 4.740 -0.001 0.000 0.249 334 N C -1.616 173.921 175.510 0.045 0.000 1.021 334 N CA -1.884 51.201 53.050 0.058 0.000 0.886 334 N CB 1.568 40.094 38.487 0.065 0.000 1.149 334 N HN -0.037 nan 8.380 nan 0.000 0.517 335 P HA -0.075 nan 4.420 nan 0.000 0.219 335 P C 0.866 178.175 177.300 0.016 0.000 1.150 335 P CA 1.005 64.119 63.100 0.023 0.000 0.814 335 P CB 0.409 32.120 31.700 0.019 0.000 0.787 336 Q N -0.606 119.203 119.800 0.015 0.000 2.077 336 Q HA -0.183 4.157 4.340 -0.001 0.000 0.206 336 Q C 2.044 178.042 176.000 -0.003 0.000 0.989 336 Q CA 1.278 57.085 55.803 0.007 0.000 0.853 336 Q CB -1.413 27.330 28.738 0.010 0.000 0.907 336 Q HN 0.154 nan 8.270 nan 0.000 0.418 337 L N 0.065 121.288 121.223 -0.001 0.000 2.083 337 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 337 L C 1.882 178.729 176.870 -0.038 0.000 1.083 337 L CA 1.524 56.347 54.840 -0.027 0.000 0.752 337 L CB -0.580 41.463 42.059 -0.026 0.000 0.899 337 L HN 0.343 nan 8.230 nan 0.000 0.433 338 L N -1.544 119.670 121.223 -0.014 0.000 2.046 338 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 338 L C 2.365 179.226 176.870 -0.015 0.000 1.077 338 L CA 1.495 56.329 54.840 -0.010 0.000 0.747 338 L CB -0.213 41.854 42.059 0.012 0.000 0.896 338 L HN 0.140 nan 8.230 nan 0.000 0.432 339 V N -0.835 119.072 119.914 -0.012 0.000 2.427 339 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 339 V C 2.598 178.673 176.094 -0.032 0.000 1.051 339 V CA 1.804 64.096 62.300 -0.013 0.000 1.048 339 V CB -0.185 31.635 31.823 -0.005 0.000 0.666 339 V HN 0.412 nan 8.190 nan 0.000 0.456 340 S N -0.731 114.940 115.700 -0.049 0.000 2.368 340 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 340 S C 2.031 176.568 174.600 -0.105 0.000 1.030 340 S CA 1.140 59.291 58.200 -0.082 0.000 0.999 340 S CB -0.264 62.881 63.200 -0.092 0.000 0.844 340 S HN 0.552 nan 8.310 nan 0.000 0.459 341 Q N 0.968 120.715 119.800 -0.089 0.000 2.079 341 Q HA 0.077 4.417 4.340 -0.001 0.000 0.200 341 Q C 2.291 178.254 176.000 -0.063 0.000 0.974 341 Q CA 0.929 56.679 55.803 -0.087 0.000 0.840 341 Q CB -0.687 28.006 28.738 -0.075 0.000 0.898 341 Q HN 0.493 nan 8.270 nan 0.000 0.430 342 L N 0.074 121.275 121.223 -0.036 0.000 2.046 342 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 342 L C 2.397 179.253 176.870 -0.022 0.000 1.077 342 L CA 0.937 55.770 54.840 -0.012 0.000 0.747 342 L CB -0.459 41.604 42.059 0.006 0.000 0.896 342 L HN 0.158 nan 8.230 nan 0.000 0.432 343 I N -0.245 120.302 120.570 -0.039 0.000 2.252 343 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 343 I C 2.801 178.864 176.117 -0.090 0.000 1.102 343 I CA 1.144 62.421 61.300 -0.037 0.000 1.385 343 I CB -0.488 37.489 38.000 -0.039 0.000 1.064 343 I HN 0.194 nan 8.210 nan 0.000 0.414 344 A N 0.391 123.115 122.820 -0.159 0.000 1.902 344 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 344 A C 2.419 179.906 177.584 -0.162 0.000 1.181 344 A CA 1.648 53.544 52.037 -0.235 0.000 0.623 344 A CB -0.865 17.984 19.000 -0.251 0.000 0.818 344 A HN 0.244 nan 8.150 nan 0.000 0.443 345 V N -0.331 119.526 119.914 -0.096 0.000 2.453 345 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 345 V C 3.018 179.085 176.094 -0.045 0.000 1.048 345 V CA 1.698 63.962 62.300 -0.060 0.000 1.049 345 V CB -1.080 30.735 31.823 -0.014 0.000 0.672 345 V HN 0.607 nan 8.190 nan 0.000 0.457 346 A N -0.088 122.722 122.820 -0.016 0.000 1.877 346 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 346 A C 2.491 180.103 177.584 0.048 0.000 1.186 346 A CA 2.283 54.330 52.037 0.017 0.000 0.620 346 A CB -0.700 18.321 19.000 0.035 0.000 0.822 346 A HN 0.516 nan 8.150 nan 0.000 0.443 347 S N -0.055 115.678 115.700 0.054 0.000 2.348 347 S HA -0.170 4.299 4.470 -0.001 0.000 0.221 347 S C 2.249 176.949 174.600 0.166 0.000 1.033 347 S CA 2.077 60.361 58.200 0.140 0.000 1.010 347 S CB -0.899 62.396 63.200 0.160 0.000 0.891 347 S HN 0.888 nan 8.310 nan 0.000 0.442 348 T N 0.180 114.717 114.554 -0.028 0.000 2.867 348 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 348 T C 1.821 176.603 174.700 0.136 0.000 1.057 348 T CA 1.713 63.702 62.100 -0.185 0.000 1.136 348 T CB -0.987 67.544 68.868 -0.562 0.000 0.874 348 T HN 0.303 nan 8.240 nan 0.000 0.466 349 T N 2.073 116.616 114.554 -0.019 0.000 2.737 349 T HA 0.157 4.507 4.350 -0.001 0.000 0.265 349 T C 2.499 177.208 174.700 0.016 0.000 1.038 349 T CA 1.223 63.171 62.100 -0.252 0.000 1.144 349 T CB -0.770 67.827 68.868 -0.451 0.000 0.866 349 T HN 0.588 nan 8.240 nan 0.000 0.434 350 A N 0.259 123.169 122.820 0.150 0.000 1.898 350 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 350 A C 2.105 179.918 177.584 0.383 0.000 1.181 350 A CA 1.383 53.580 52.037 0.267 0.000 0.620 350 A CB -1.020 18.111 19.000 0.219 0.000 0.819 350 A HN 0.590 nan 8.150 nan 0.000 0.442 351 Y N 0.466 120.959 120.300 0.321 0.000 2.145 351 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 351 Y C 2.715 178.844 175.900 0.381 0.000 1.145 351 Y CA 1.438 59.769 58.100 0.384 0.000 1.148 351 Y CB -0.389 38.412 38.460 0.567 0.000 0.981 351 Y HN 0.327 nan 8.280 nan 0.000 0.507 352 A N 0.079 123.337 122.820 0.730 0.000 1.865 352 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 352 A C 2.154 180.034 177.584 0.494 0.000 1.191 352 A CA 1.915 54.297 52.037 0.574 0.000 0.623 352 A CB -1.551 17.856 19.000 0.678 0.000 0.826 352 A HN 0.638 nan 8.150 nan 0.000 0.444 353 F N 0.462 120.649 119.950 0.395 0.000 2.084 353 F HA -0.090 4.436 4.527 -0.001 0.000 0.296 353 F C 2.016 177.939 175.800 0.206 0.000 1.111 353 F CA 1.744 59.957 58.000 0.355 0.000 1.224 353 F CB -0.402 38.847 39.000 0.414 0.000 0.991 353 F HN 0.131 nan 8.300 nan 0.000 0.471 354 L N -0.629 120.654 121.223 0.099 0.000 2.017 354 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 354 L C 2.330 179.098 176.870 -0.169 0.000 1.073 354 L CA 1.149 55.941 54.840 -0.079 0.000 0.745 354 L CB -0.940 41.152 42.059 0.054 0.000 0.894 354 L HN 0.032 nan 8.230 nan 0.000 0.432 355 V N -0.845 118.943 119.914 -0.210 0.000 2.453 355 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 355 V C 2.534 178.562 176.094 -0.110 0.000 1.048 355 V CA 2.097 64.232 62.300 -0.276 0.000 1.049 355 V CB -0.625 30.835 31.823 -0.606 0.000 0.672 355 V HN 0.453 nan 8.190 nan 0.000 0.457 356 T N 0.557 115.114 114.554 0.005 0.000 2.746 356 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 356 T C 1.905 176.603 174.700 -0.002 0.000 1.039 356 T CA 1.569 63.760 62.100 0.151 0.000 1.142 356 T CB -0.330 68.722 68.868 0.306 0.000 0.866 356 T HN 0.249 nan 8.240 nan 0.000 0.444 357 L N 0.912 122.040 121.223 -0.159 0.000 2.079 357 L HA 0.022 4.361 4.340 -0.001 0.000 0.210 357 L C 2.100 178.898 176.870 -0.120 0.000 1.081 357 L CA 1.472 56.183 54.840 -0.214 0.000 0.752 357 L CB -0.605 41.213 42.059 -0.402 0.000 0.896 357 L HN 0.303 nan 8.230 nan 0.000 0.433 358 I N -1.532 118.971 120.570 -0.112 0.000 2.202 358 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 358 I C 2.327 178.410 176.117 -0.056 0.000 1.091 358 I CA 1.128 62.374 61.300 -0.089 0.000 1.368 358 I CB -0.249 37.682 38.000 -0.116 0.000 1.058 358 I HN 0.231 nan 8.210 nan 0.000 0.410 359 L N 0.459 121.666 121.223 -0.026 0.000 2.017 359 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 359 L C 2.881 179.772 176.870 0.034 0.000 1.073 359 L CA 1.369 56.225 54.840 0.027 0.000 0.745 359 L CB -0.744 41.383 42.059 0.114 0.000 0.894 359 L HN 0.239 nan 8.230 nan 0.000 0.432 360 A N 0.155 122.991 122.820 0.027 0.000 1.883 360 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 360 A C 2.334 179.918 177.584 -0.000 0.000 1.186 360 A CA 1.701 53.748 52.037 0.016 0.000 0.624 360 A CB -0.340 18.658 19.000 -0.002 0.000 0.822 360 A HN 0.320 nan 8.150 nan 0.000 0.444 361 K N -0.418 119.971 120.400 -0.018 0.000 2.057 361 K HA 0.003 4.322 4.320 -0.001 0.000 0.206 361 K C 2.382 178.974 176.600 -0.013 0.000 1.050 361 K CA 0.942 57.217 56.287 -0.020 0.000 0.935 361 K CB -0.352 32.129 32.500 -0.032 0.000 0.715 361 K HN 0.433 nan 8.250 nan 0.000 0.439 362 A N 1.456 124.268 122.820 -0.014 0.000 1.859 362 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 362 A C 2.444 180.030 177.584 0.003 0.000 1.198 362 A CA 1.819 53.849 52.037 -0.011 0.000 0.629 362 A CB -0.937 18.054 19.000 -0.016 0.000 0.830 362 A HN 0.067 nan 8.150 nan 0.000 0.446 363 V N 0.574 120.498 119.914 0.016 0.000 2.332 363 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 363 V C 2.409 178.513 176.094 0.017 0.000 1.055 363 V CA 2.444 64.758 62.300 0.024 0.000 1.038 363 V CB -0.895 30.950 31.823 0.037 0.000 0.651 363 V HN 0.640 nan 8.190 nan 0.000 0.450 364 D N 0.378 120.785 120.400 0.011 0.000 2.104 364 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 364 D C 2.139 178.442 176.300 0.004 0.000 0.994 364 D CA 1.785 55.789 54.000 0.007 0.000 0.830 364 D CB -0.159 40.641 40.800 0.000 0.000 0.959 364 D HN 0.395 nan 8.370 nan 0.000 0.452 365 A N 0.116 122.936 122.820 0.001 0.000 2.015 365 A HA 0.127 4.447 4.320 -0.001 0.000 0.219 365 A C 2.258 179.844 177.584 0.002 0.000 1.163 365 A CA 1.977 54.013 52.037 -0.001 0.000 0.646 365 A CB -0.567 18.430 19.000 -0.005 0.000 0.806 365 A HN 0.298 nan 8.150 nan 0.000 0.448 366 A N -0.547 122.277 122.820 0.006 0.000 1.855 366 A HA 0.170 4.490 4.320 -0.001 0.000 0.213 366 A C 2.001 179.591 177.584 0.011 0.000 1.195 366 A CA 2.199 54.242 52.037 0.009 0.000 0.610 366 A CB -0.592 18.416 19.000 0.014 0.000 0.837 366 A HN 1.172 nan 8.150 nan 0.000 0.444 367 V N -5.344 114.578 119.914 0.014 0.000 3.497 367 V HA 0.584 4.703 4.120 -0.001 0.000 0.272 367 V C 0.815 176.917 176.094 0.013 0.000 1.474 367 V CA 0.361 62.669 62.300 0.014 0.000 1.025 367 V CB -0.621 31.213 31.823 0.019 0.000 0.820 367 V HN 1.848 nan 8.190 nan 0.000 0.437 368 G N 0.801 109.609 108.800 0.013 0.000 3.322 368 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 368 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 368 G C -0.277 174.632 174.900 0.016 0.000 1.015 368 G CA -0.024 45.083 45.100 0.011 0.000 0.826 368 G HN 0.368 nan 8.290 nan 0.000 0.538 369 L N 1.491 122.723 121.223 0.014 0.000 2.102 369 L HA 0.210 4.550 4.340 -0.001 0.000 0.202 369 L C 2.102 178.981 176.870 0.014 0.000 1.076 369 L CA 0.791 55.644 54.840 0.021 0.000 0.761 369 L CB -0.094 41.975 42.059 0.016 0.000 0.921 369 L HN 0.635 nan 8.230 nan 0.000 0.444 370 R N 0.819 121.322 120.500 0.004 0.000 2.490 370 R HA 0.293 4.633 4.340 -0.001 0.000 0.278 370 R C -0.354 175.947 176.300 0.000 0.000 1.069 370 R CA -0.404 55.695 56.100 -0.002 0.000 1.080 370 R CB 1.169 31.465 30.300 -0.007 0.000 1.030 370 R HN -0.011 nan 8.270 nan 0.000 0.491 371 V N 1.238 121.151 119.914 -0.002 0.000 3.264 371 V HA 0.280 4.400 4.120 -0.001 0.000 0.304 371 V C 0.382 176.480 176.094 0.006 0.000 1.086 371 V CA -0.510 61.790 62.300 -0.000 0.000 1.090 371 V CB 1.254 33.074 31.823 -0.004 0.000 1.112 371 V HN 0.951 nan 8.190 nan 0.000 0.472 372 S N 1.331 117.036 115.700 0.009 0.000 2.600 372 S HA 0.165 4.634 4.470 -0.001 0.000 0.265 372 S C 1.160 175.776 174.600 0.027 0.000 1.325 372 S CA 0.252 58.461 58.200 0.014 0.000 1.002 372 S CB 0.819 64.026 63.200 0.013 0.000 0.921 372 S HN 0.930 nan 8.310 nan 0.000 0.554 373 S N 1.647 117.362 115.700 0.026 0.000 2.370 373 S HA -0.172 4.298 4.470 -0.001 0.000 0.226 373 S C 2.298 176.944 174.600 0.077 0.000 1.033 373 S CA 1.470 59.694 58.200 0.040 0.000 1.011 373 S CB -0.534 62.676 63.200 0.017 0.000 0.852 373 S HN 0.887 nan 8.310 nan 0.000 0.457 374 Q N 1.402 121.240 119.800 0.064 0.000 2.167 374 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 374 Q C 1.463 177.544 176.000 0.135 0.000 0.970 374 Q CA 1.278 57.148 55.803 0.110 0.000 0.855 374 Q CB -0.545 28.232 28.738 0.065 0.000 0.911 374 Q HN 0.602 nan 8.270 nan 0.000 0.438 375 E N 1.239 121.485 120.200 0.075 0.000 2.072 375 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 375 E C 1.977 178.608 176.600 0.053 0.000 0.985 375 E CA 0.997 57.426 56.400 0.049 0.000 0.801 375 E CB -0.023 29.688 29.700 0.018 0.000 0.750 375 E HN 0.558 nan 8.360 nan 0.000 0.452 376 E N 0.218 120.457 120.200 0.066 0.000 2.110 376 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 376 E C 1.892 178.549 176.600 0.094 0.000 0.988 376 E CA 0.890 57.328 56.400 0.063 0.000 0.804 376 E CB -0.082 29.657 29.700 0.066 0.000 0.745 376 E HN 0.246 nan 8.360 nan 0.000 0.458 377 Y N 0.647 120.953 120.300 0.009 0.000 2.184 377 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 377 Y C 2.147 178.055 175.900 0.012 0.000 1.129 377 Y CA 1.697 59.805 58.100 0.013 0.000 1.144 377 Y CB -0.299 38.167 38.460 0.011 0.000 0.995 377 Y HN 0.070 nan 8.280 nan 0.000 0.513 378 V N -1.517 118.370 119.914 -0.046 0.000 3.041 378 V HA 0.384 4.504 4.120 -0.001 0.000 0.260 378 V C 0.876 176.909 176.094 -0.103 0.000 1.105 378 V CA 0.821 63.045 62.300 -0.126 0.000 1.125 378 V CB -1.044 30.775 31.823 -0.006 0.000 0.730 378 V HN 0.744 nan 8.190 nan 0.000 0.479 379 G N -0.457 108.308 108.800 -0.057 0.000 2.697 379 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.686 379 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.686 379 G C -0.598 174.295 174.900 -0.012 0.000 1.179 379 G CA -0.292 44.785 45.100 -0.039 0.000 0.765 379 G HN 0.285 nan 8.290 nan 0.000 0.649 380 L N 1.073 122.298 121.223 0.002 0.000 2.395 380 L HA 0.144 4.483 4.340 -0.001 0.000 0.218 380 L C 2.374 179.291 176.870 0.079 0.000 1.130 380 L CA 1.759 56.606 54.840 0.012 0.000 0.826 380 L CB -0.368 41.699 42.059 0.014 0.000 0.941 380 L HN 0.637 nan 8.230 nan 0.000 0.451 381 D N -0.641 119.813 120.400 0.091 0.000 2.084 381 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 381 D C 2.185 178.541 176.300 0.093 0.000 0.990 381 D CA 1.038 55.118 54.000 0.133 0.000 0.826 381 D CB -0.054 40.753 40.800 0.012 0.000 0.971 381 D HN 0.045 nan 8.370 nan 0.000 0.453 382 L N 0.940 122.180 121.223 0.028 0.000 2.023 382 L HA -0.089 4.250 4.340 -0.001 0.000 0.205 382 L C 2.521 179.390 176.870 -0.001 0.000 1.073 382 L CA 1.614 56.461 54.840 0.012 0.000 0.745 382 L CB -1.435 40.622 42.059 -0.003 0.000 0.900 382 L HN 0.086 nan 8.230 nan 0.000 0.435 383 S N -1.403 114.289 115.700 -0.013 0.000 2.383 383 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 383 S C 1.664 176.217 174.600 -0.079 0.000 1.026 383 S CA 0.743 58.925 58.200 -0.031 0.000 0.981 383 S CB -0.185 63.004 63.200 -0.019 0.000 0.818 383 S HN 0.456 nan 8.310 nan 0.000 0.472 384 Q N -0.306 119.403 119.800 -0.152 0.000 2.378 384 Q HA 0.200 4.540 4.340 -0.001 0.000 0.216 384 Q C 0.879 176.558 176.000 -0.535 0.000 0.892 384 Q CA 0.642 56.239 55.803 -0.342 0.000 0.931 384 Q CB 0.150 28.617 28.738 -0.452 0.000 1.086 384 Q HN 0.769 nan 8.270 nan 0.000 0.528 385 H N -0.281 118.782 119.070 -0.013 0.000 3.360 385 H HA 0.213 4.769 4.556 -0.001 0.000 0.262 385 H C -0.259 175.056 175.328 -0.021 0.000 1.149 385 H CA -0.008 56.029 56.048 -0.017 0.000 1.181 385 H CB 1.048 30.794 29.762 -0.027 0.000 1.564 385 H HN 0.228 nan 8.280 nan 0.000 0.565 386 E N 1.359 121.593 120.200 0.057 0.000 2.360 386 E HA -0.199 4.151 4.350 -0.001 0.000 0.238 386 E C -0.518 176.102 176.600 0.032 0.000 1.186 386 E CA 0.637 57.055 56.400 0.030 0.000 0.719 386 E CB -0.907 28.802 29.700 0.016 0.000 1.236 386 E HN 0.636 nan 8.360 nan 0.000 0.386 387 E N -0.889 119.336 120.200 0.042 0.000 2.410 387 E HA 0.616 4.965 4.350 -0.001 0.000 0.269 387 E C -0.870 175.718 176.600 -0.021 0.000 0.937 387 E CA -0.962 55.439 56.400 0.002 0.000 0.793 387 E CB 2.509 32.200 29.700 -0.015 0.000 1.314 387 E HN -0.056 nan 8.360 nan 0.000 0.447 388 V N 1.770 121.653 119.914 -0.051 0.000 2.483 388 V HA 0.250 4.369 4.120 -0.001 0.000 0.297 388 V C 0.701 176.713 176.094 -0.136 0.000 1.027 388 V CA -0.231 62.030 62.300 -0.064 0.000 0.855 388 V CB 1.240 33.044 31.823 -0.031 0.000 0.995 388 V HN 0.954 nan 8.190 nan 0.000 0.424 389 A N 4.449 127.137 122.820 -0.219 0.000 1.873 389 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 389 A C 0.529 177.702 177.584 -0.685 0.000 1.193 389 A CA 1.858 53.579 52.037 -0.527 0.000 0.629 389 A CB -0.239 18.355 19.000 -0.677 0.000 0.826 389 A HN 0.752 nan 8.150 nan 0.000 0.447 390 Y N -2.770 117.518 120.300 -0.020 0.000 2.545 390 Y HA 0.622 5.171 4.550 -0.001 0.000 0.348 390 Y C 0.271 176.167 175.900 -0.007 0.000 1.002 390 Y CA -0.793 57.304 58.100 -0.006 0.000 1.039 390 Y CB 1.768 40.234 38.460 0.009 0.000 1.271 390 Y HN -0.016 nan 8.280 nan 0.000 0.467 391 T N 0.000 114.655 114.554 0.168 0.000 3.816 391 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 391 T CA 0.000 62.154 62.100 0.090 0.000 1.349 391 T CB 0.000 68.897 68.868 0.049 0.000 0.612 391 T HN 0.000 nan 8.240 nan 0.000 0.658