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 3glc_1_K DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.913 174.900 0.021 0.000 0.946 10 G CA 0.000 45.117 45.100 0.028 0.000 0.502 11 K N 0.568 121.000 120.400 0.052 0.000 2.207 11 K HA 0.524 4.844 4.320 -0.000 0.000 0.255 11 K C -1.689 174.929 176.600 0.029 0.000 0.941 11 K CA -0.889 55.401 56.287 0.005 0.000 0.825 11 K CB 2.379 34.909 32.500 0.050 0.000 1.119 11 K HN 0.058 nan 8.250 nan 0.000 0.430 12 D N 2.141 122.475 120.400 -0.111 0.000 2.454 12 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 12 D C -0.405 175.818 176.300 -0.129 0.000 1.129 12 D CA -0.471 53.508 54.000 -0.034 0.000 0.877 12 D CB 0.366 41.153 40.800 -0.022 0.000 1.082 12 D HN 0.352 nan 8.370 nan 0.000 0.537 13 F N 2.258 122.209 119.950 0.002 0.000 2.789 13 F HA 0.193 4.720 4.527 -0.000 0.000 0.300 13 F C 1.174 176.975 175.800 0.003 0.000 1.132 13 F CA -0.257 57.744 58.000 0.002 0.000 1.404 13 F CB 0.126 39.126 39.000 0.001 0.000 1.114 13 F HN 0.223 nan 8.300 nan 0.000 0.584 14 R N 0.185 120.775 120.500 0.150 0.000 3.264 14 R HA -0.196 4.144 4.340 -0.000 0.000 0.251 14 R C 1.121 177.477 176.300 0.093 0.000 0.971 14 R CA 0.757 56.910 56.100 0.089 0.000 0.658 14 R CB -2.818 27.511 30.300 0.049 0.000 1.095 14 R HN 0.452 nan 8.270 nan 0.000 0.443 15 T N -2.286 112.331 114.554 0.104 0.000 3.025 15 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 15 T C 1.294 176.020 174.700 0.044 0.000 1.126 15 T CA 1.333 63.476 62.100 0.071 0.000 1.105 15 T CB -0.097 68.799 68.868 0.046 0.000 0.884 15 T HN 0.498 nan 8.240 nan 0.000 0.522 16 D N 0.226 120.651 120.400 0.042 0.000 2.355 16 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 16 D C 0.878 177.195 176.300 0.028 0.000 1.004 16 D CA 0.174 54.191 54.000 0.029 0.000 0.880 16 D CB -0.205 40.611 40.800 0.026 0.000 0.911 16 D HN 0.562 nan 8.370 nan 0.000 0.528 17 Q N 1.038 120.858 119.800 0.033 0.000 2.394 17 Q HA 0.363 4.703 4.340 -0.000 0.000 0.261 17 Q C -2.713 173.306 176.000 0.033 0.000 1.023 17 Q CA -1.827 53.994 55.803 0.030 0.000 0.720 17 Q CB 1.897 30.651 28.738 0.028 0.000 1.241 17 Q HN -0.070 nan 8.270 nan 0.000 0.483 18 P HA 0.025 nan 4.420 nan 0.000 0.275 18 P C -0.938 176.380 177.300 0.030 0.000 1.228 18 P CA -0.377 62.741 63.100 0.030 0.000 0.786 18 P CB 0.695 32.409 31.700 0.024 0.000 0.927 19 Q N 1.881 121.701 119.800 0.034 0.000 2.349 19 Q HA 0.029 4.369 4.340 -0.000 0.000 0.287 19 Q C -0.469 175.549 176.000 0.030 0.000 1.044 19 Q CA 0.540 56.363 55.803 0.033 0.000 0.918 19 Q CB 0.357 29.116 28.738 0.035 0.000 1.242 19 Q HN 0.297 nan 8.270 nan 0.000 0.405 20 K N 3.344 123.763 120.400 0.032 0.000 2.507 20 K HA 0.295 4.615 4.320 -0.000 0.000 0.251 20 K C -1.249 175.373 176.600 0.037 0.000 0.943 20 K CA -0.835 55.471 56.287 0.031 0.000 0.794 20 K CB 1.057 33.574 32.500 0.028 0.000 1.188 20 K HN 0.644 nan 8.250 nan 0.000 0.428 21 N N 3.191 121.914 118.700 0.039 0.000 2.492 21 N HA 0.116 4.856 4.740 -0.000 0.000 0.262 21 N C -0.337 175.204 175.510 0.052 0.000 1.202 21 N CA 0.205 53.284 53.050 0.048 0.000 0.926 21 N CB 0.470 38.986 38.487 0.047 0.000 1.078 21 N HN 0.466 nan 8.380 nan 0.000 0.454 22 I N 3.564 124.173 120.570 0.065 0.000 2.325 22 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 22 I C -1.589 174.578 176.117 0.084 0.000 1.019 22 I CA -1.672 59.668 61.300 0.067 0.000 1.302 22 I CB 0.592 38.637 38.000 0.074 0.000 1.401 22 I HN 0.290 nan 8.210 nan 0.000 0.485 23 P HA 0.120 nan 4.420 nan 0.000 0.271 23 P C -0.885 176.488 177.300 0.121 0.000 1.218 23 P CA -0.224 62.924 63.100 0.080 0.000 0.780 23 P CB 0.417 32.139 31.700 0.037 0.000 0.901 24 F N 1.975 121.908 119.950 -0.028 0.000 2.405 24 F HA 0.272 4.799 4.527 -0.000 0.000 0.355 24 F C 1.397 177.167 175.800 -0.050 0.000 1.121 24 F CA -0.189 57.783 58.000 -0.047 0.000 1.112 24 F CB 1.102 40.064 39.000 -0.063 0.000 1.126 24 F HN 0.379 nan 8.300 nan 0.000 0.481 25 T N 3.099 117.367 114.554 -0.476 0.000 3.037 25 T HA 0.107 4.457 4.350 -0.000 0.000 0.251 25 T C 0.710 175.179 174.700 -0.385 0.000 1.079 25 T CA -0.145 61.762 62.100 -0.321 0.000 1.067 25 T CB -0.259 68.477 68.868 -0.221 0.000 0.948 25 T HN 0.372 nan 8.240 nan 0.000 0.496 26 L N 3.227 124.055 121.223 -0.658 0.000 2.667 26 L HA 0.142 4.482 4.340 -0.000 0.000 0.278 26 L C 0.577 177.273 176.870 -0.289 0.000 1.217 26 L CA 0.015 54.561 54.840 -0.489 0.000 0.935 26 L CB -0.311 41.413 42.059 -0.559 0.000 1.193 26 L HN 0.272 nan 8.230 nan 0.000 0.493 27 K N 5.089 125.333 120.400 -0.260 0.000 2.473 27 K HA 0.090 4.410 4.320 -0.000 0.000 0.277 27 K C 1.157 177.675 176.600 -0.137 0.000 1.052 27 K CA 0.945 57.123 56.287 -0.181 0.000 1.114 27 K CB -0.234 32.154 32.500 -0.187 0.000 0.869 27 K HN 1.015 nan 8.250 nan 0.000 0.481 28 G N 3.050 111.800 108.800 -0.084 0.000 2.168 28 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 28 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 28 G C 0.442 175.333 174.900 -0.014 0.000 0.977 28 G CA 0.342 45.412 45.100 -0.050 0.000 0.659 28 G HN 0.690 nan 8.290 nan 0.000 0.533 29 C N 0.703 120.019 119.300 0.027 0.000 2.760 29 C HA 0.586 5.046 4.460 -0.000 0.000 0.293 29 C C 2.337 177.448 174.990 0.202 0.000 1.383 29 C CA 0.106 59.191 59.018 0.112 0.000 1.771 29 C CB -0.360 27.501 27.740 0.202 0.000 2.353 29 C HN 0.738 nan 8.230 nan 0.000 0.578 30 G N 0.464 109.347 108.800 0.139 0.000 2.848 30 G HA2 0.303 4.262 3.960 -0.000 0.000 0.208 30 G HA3 0.303 4.262 3.960 -0.000 0.000 0.208 30 G C 0.871 175.812 174.900 0.068 0.000 1.152 30 G CA 0.937 46.128 45.100 0.152 0.000 0.789 30 G HN 0.625 nan 8.290 nan 0.000 0.531 31 A N 0.269 123.107 122.820 0.030 0.000 2.795 31 A HA 0.690 5.010 4.320 -0.000 0.000 0.282 31 A C -0.114 177.461 177.584 -0.015 0.000 0.964 31 A CA -0.404 51.636 52.037 0.005 0.000 1.045 31 A CB 0.106 19.110 19.000 0.007 0.000 1.174 31 A HN 0.185 nan 8.150 nan 0.000 0.493 32 L N -0.407 120.787 121.223 -0.047 0.000 2.319 32 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 32 L C -0.011 176.810 176.870 -0.083 0.000 1.011 32 L CA -1.074 53.727 54.840 -0.064 0.000 0.818 32 L CB 1.639 43.647 42.059 -0.086 0.000 1.316 32 L HN 0.376 nan 8.230 nan 0.000 0.432 33 D N -0.129 120.245 120.400 -0.042 0.000 2.378 33 D HA -0.095 4.545 4.640 -0.000 0.000 0.238 33 D C 0.656 176.952 176.300 -0.007 0.000 1.180 33 D CA 0.282 54.283 54.000 0.002 0.000 0.895 33 D CB 0.827 41.646 40.800 0.033 0.000 1.192 33 D HN 0.405 nan 8.370 nan 0.000 0.438 34 W N 2.337 123.568 121.300 -0.116 0.000 2.302 34 W HA -0.206 4.454 4.660 -0.000 0.000 0.320 34 W C 2.169 178.614 176.519 -0.123 0.000 1.241 34 W CA 2.212 59.477 57.345 -0.133 0.000 1.264 34 W CB -0.565 28.842 29.460 -0.088 0.000 1.154 34 W HN 0.580 nan 8.180 nan 0.000 0.483 35 G N -0.312 108.683 108.800 0.325 0.000 2.418 35 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 35 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 35 G C 1.434 176.330 174.900 -0.006 0.000 1.158 35 G CA 1.073 46.321 45.100 0.247 0.000 0.771 35 G HN 0.377 nan 8.290 nan 0.000 0.545 36 M N -0.063 119.511 119.600 -0.043 0.000 2.099 36 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 36 M C 2.766 178.965 176.300 -0.169 0.000 1.067 36 M CA 1.434 56.688 55.300 -0.077 0.000 1.124 36 M CB -0.099 32.468 32.600 -0.054 0.000 1.353 36 M HN 0.243 nan 8.290 nan 0.000 0.410 37 Q N -0.993 118.603 119.800 -0.340 0.000 2.135 37 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 37 Q C 2.160 177.857 176.000 -0.504 0.000 0.981 37 Q CA 1.884 57.325 55.803 -0.603 0.000 0.856 37 Q CB -0.282 27.749 28.738 -1.179 0.000 0.902 37 Q HN 0.576 nan 8.270 nan 0.000 0.425 38 S N 0.447 115.782 115.700 -0.609 0.000 2.368 38 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 38 S C 1.861 176.338 174.600 -0.205 0.000 1.029 38 S CA 0.930 58.794 58.200 -0.560 0.000 0.988 38 S CB 0.036 62.774 63.200 -0.771 0.000 0.838 38 S HN 0.273 nan 8.310 nan 0.000 0.462 39 R N 0.251 120.678 120.500 -0.122 0.000 2.081 39 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 39 R C 2.381 178.687 176.300 0.010 0.000 1.131 39 R CA 1.551 57.629 56.100 -0.037 0.000 0.960 39 R CB -0.564 29.725 30.300 -0.018 0.000 0.856 39 R HN 0.418 nan 8.270 nan 0.000 0.436 40 L N 0.219 121.472 121.223 0.051 0.000 2.083 40 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 40 L C 2.168 179.192 176.870 0.257 0.000 1.083 40 L CA 1.137 56.099 54.840 0.203 0.000 0.752 40 L CB -0.259 41.951 42.059 0.252 0.000 0.899 40 L HN 0.122 nan 8.230 nan 0.000 0.433 41 S N -0.774 115.030 115.700 0.174 0.000 2.481 41 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 41 S C 1.939 176.581 174.600 0.069 0.000 0.996 41 S CA 0.626 58.918 58.200 0.152 0.000 0.942 41 S CB -0.127 63.141 63.200 0.115 0.000 0.768 41 S HN 0.370 nan 8.310 nan 0.000 0.520 42 R N 0.452 120.968 120.500 0.027 0.000 2.153 42 R HA 0.164 4.504 4.340 -0.000 0.000 0.218 42 R C 1.833 178.111 176.300 -0.036 0.000 1.072 42 R CA 0.818 56.916 56.100 -0.004 0.000 0.990 42 R CB -0.259 30.032 30.300 -0.015 0.000 0.889 42 R HN 0.417 nan 8.270 nan 0.000 0.452 43 I N -0.346 120.184 120.570 -0.067 0.000 2.270 43 I HA -0.106 4.064 4.170 -0.000 0.000 0.239 43 I C 0.219 176.129 176.117 -0.346 0.000 1.080 43 I CA 0.827 61.969 61.300 -0.263 0.000 1.383 43 I CB 0.050 37.794 38.000 -0.426 0.000 1.097 43 I HN -0.104 nan 8.210 nan 0.000 0.420 44 F N 2.210 122.173 119.950 0.021 0.000 2.371 44 F HA 0.241 4.768 4.527 -0.000 0.000 0.363 44 F C 0.686 176.496 175.800 0.016 0.000 1.122 44 F CA -0.849 57.163 58.000 0.020 0.000 1.129 44 F CB -0.049 38.944 39.000 -0.011 0.000 1.173 44 F HN 0.016 nan 8.300 nan 0.000 0.489 45 N N 5.530 124.338 118.700 0.180 0.000 2.359 45 N HA -0.045 4.694 4.740 -0.000 0.000 0.261 45 N C -1.836 173.719 175.510 0.074 0.000 1.267 45 N CA -0.716 52.388 53.050 0.090 0.000 0.864 45 N CB 1.254 39.758 38.487 0.029 0.000 1.063 45 N HN 0.231 nan 8.380 nan 0.000 0.474 46 P HA -0.088 nan 4.420 nan 0.000 0.219 46 P C 1.044 178.329 177.300 -0.024 0.000 1.150 46 P CA 1.170 64.263 63.100 -0.012 0.000 0.814 46 P CB 0.317 32.022 31.700 0.007 0.000 0.787 47 K N -0.393 120.006 120.400 -0.001 0.000 2.026 47 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 47 K C 2.000 178.607 176.600 0.011 0.000 1.048 47 K CA 2.297 58.586 56.287 0.003 0.000 0.929 47 K CB -1.755 30.752 32.500 0.011 0.000 0.713 47 K HN 0.326 nan 8.250 nan 0.000 0.439 48 T N -3.328 111.251 114.554 0.042 0.000 3.037 48 T HA 0.211 4.561 4.350 -0.000 0.000 0.251 48 T C 1.395 176.120 174.700 0.041 0.000 1.079 48 T CA 0.727 62.867 62.100 0.068 0.000 1.067 48 T CB 0.219 69.194 68.868 0.177 0.000 0.948 48 T HN 0.352 nan 8.240 nan 0.000 0.496 49 G N 1.468 110.290 108.800 0.037 0.000 2.168 49 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 49 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 49 G C -0.124 174.834 174.900 0.097 0.000 0.997 49 G CA 0.621 45.723 45.100 0.003 0.000 0.708 49 G HN 0.732 nan 8.290 nan 0.000 0.520 50 K N -1.089 119.428 120.400 0.195 0.000 2.400 50 K HA 0.801 5.121 4.320 -0.000 0.000 0.246 50 K C -0.546 176.188 176.600 0.224 0.000 0.995 50 K CA -0.560 55.840 56.287 0.188 0.000 0.840 50 K CB 2.228 34.691 32.500 -0.062 0.000 1.293 50 K HN 0.084 nan 8.250 nan 0.000 0.445 51 T N 0.252 114.842 114.554 0.059 0.000 2.916 51 T HA 0.443 4.793 4.350 -0.000 0.000 0.305 51 T C -1.662 172.978 174.700 -0.100 0.000 1.119 51 T CA -0.619 61.450 62.100 -0.051 0.000 1.008 51 T CB 1.262 69.918 68.868 -0.353 0.000 1.129 51 T HN 0.192 nan 8.240 nan 0.000 0.480 52 V N 5.638 125.541 119.914 -0.019 0.000 2.357 52 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 52 V C -0.021 176.085 176.094 0.021 0.000 1.018 52 V CA -0.685 61.613 62.300 -0.005 0.000 0.841 52 V CB 1.216 33.070 31.823 0.050 0.000 0.991 52 V HN 0.897 nan 8.190 nan 0.000 0.437 53 M N 5.996 125.603 119.600 0.012 0.000 2.243 53 M HA 0.621 5.101 4.480 -0.000 0.000 0.324 53 M C -1.569 174.796 176.300 0.109 0.000 1.031 53 M CA -0.934 54.385 55.300 0.032 0.000 0.949 53 M CB 1.725 34.309 32.600 -0.026 0.000 1.615 53 M HN 0.589 nan 8.290 nan 0.000 0.430 54 L N 5.495 126.831 121.223 0.188 0.000 2.255 54 L HA 0.724 5.064 4.340 -0.000 0.000 0.289 54 L C -0.885 176.240 176.870 0.425 0.000 1.046 54 L CA 0.084 55.113 54.840 0.315 0.000 0.816 54 L CB 0.885 43.164 42.059 0.366 0.000 1.197 54 L HN 0.765 nan 8.230 nan 0.000 0.427 55 A N 5.381 128.452 122.820 0.418 0.000 2.292 55 A HA 0.663 4.983 4.320 -0.000 0.000 0.319 55 A C -0.523 177.475 177.584 0.689 0.000 1.206 55 A CA -0.437 51.822 52.037 0.370 0.000 0.835 55 A CB -0.019 19.116 19.000 0.225 0.000 1.164 55 A HN 0.833 nan 8.150 nan 0.000 0.505 56 F N 0.964 121.113 119.950 0.333 0.000 2.538 56 F HA 0.287 4.814 4.527 -0.000 0.000 0.390 56 F C 0.184 176.170 175.800 0.309 0.000 1.448 56 F CA -0.813 57.389 58.000 0.336 0.000 1.115 56 F CB 0.462 39.516 39.000 0.091 0.000 1.268 56 F HN 0.411 nan 8.300 nan 0.000 0.515 57 D N -0.958 119.559 120.400 0.195 0.000 2.349 57 D HA -0.067 4.573 4.640 -0.000 0.000 0.214 57 D C 1.257 177.760 176.300 0.338 0.000 1.063 57 D CA 0.152 54.242 54.000 0.150 0.000 0.847 57 D CB -0.775 40.060 40.800 0.059 0.000 0.933 57 D HN 0.557 nan 8.370 nan 0.000 0.513 58 H N 1.064 120.252 119.070 0.197 0.000 2.460 58 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 58 H C 2.131 177.369 175.328 -0.151 0.000 1.103 58 H CA 1.272 57.365 56.048 0.074 0.000 1.292 58 H CB -0.198 29.608 29.762 0.074 0.000 1.376 58 H HN 0.349 nan 8.280 nan 0.000 0.531 59 G N 1.262 110.125 108.800 0.105 0.000 2.498 59 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 59 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 59 G C 1.498 176.407 174.900 0.015 0.000 1.119 59 G CA 0.749 45.852 45.100 0.005 0.000 0.766 59 G HN 0.664 nan 8.290 nan 0.000 0.552 60 Y N 0.597 120.952 120.300 0.092 0.000 2.403 60 Y HA 0.091 4.641 4.550 -0.000 0.000 0.291 60 Y C 1.742 177.783 175.900 0.235 0.000 1.143 60 Y CA 0.961 59.151 58.100 0.150 0.000 1.257 60 Y CB -0.485 38.074 38.460 0.165 0.000 0.984 60 Y HN 0.298 nan 8.280 nan 0.000 0.550 61 F N -1.801 117.865 119.950 -0.473 0.000 2.856 61 F HA 0.441 4.968 4.527 -0.000 0.000 0.338 61 F C 1.174 176.878 175.800 -0.161 0.000 1.100 61 F CA -0.478 57.347 58.000 -0.292 0.000 1.150 61 F CB -0.078 38.679 39.000 -0.405 0.000 1.101 61 F HN -0.051 nan 8.300 nan 0.000 0.548 62 Q N 1.487 120.839 119.800 -0.746 0.000 2.317 62 Q HA 0.411 4.751 4.340 -0.000 0.000 0.220 62 Q C 1.225 177.085 176.000 -0.233 0.000 0.873 62 Q CA 0.252 55.728 55.803 -0.544 0.000 0.936 62 Q CB 1.218 29.558 28.738 -0.663 0.000 1.105 62 Q HN 0.587 nan 8.270 nan 0.000 0.520 63 G N 2.321 111.029 108.800 -0.152 0.000 2.598 63 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 63 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 63 G C -2.595 172.265 174.900 -0.067 0.000 1.302 63 G CA -0.764 44.293 45.100 -0.072 0.000 0.903 63 G HN 0.122 nan 8.290 nan 0.000 0.575 64 P HA 0.394 nan 4.420 nan 0.000 0.271 64 P C 0.071 177.340 177.300 -0.051 0.000 1.380 64 P CA 0.389 63.464 63.100 -0.042 0.000 0.992 64 P CB 0.924 32.607 31.700 -0.029 0.000 1.230 65 T N 2.351 116.867 114.554 -0.063 0.000 2.918 65 T HA 0.233 4.583 4.350 -0.000 0.000 0.283 65 T C 0.081 174.759 174.700 -0.037 0.000 1.001 65 T CA -0.245 61.823 62.100 -0.053 0.000 1.041 65 T CB 0.121 68.954 68.868 -0.058 0.000 1.028 65 T HN 0.172 nan 8.240 nan 0.000 0.511 66 T N 3.199 117.755 114.554 0.004 0.000 2.831 66 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 66 T C 1.426 176.177 174.700 0.084 0.000 0.981 66 T CA 0.949 63.068 62.100 0.031 0.000 1.174 66 T CB -0.140 68.755 68.868 0.045 0.000 0.929 66 T HN 1.089 nan 8.240 nan 0.000 0.532 67 G N 2.835 111.656 108.800 0.035 0.000 2.254 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 67 G C 0.541 175.307 174.900 -0.223 0.000 1.003 67 G CA -0.094 45.034 45.100 0.047 0.000 0.622 67 G HN 0.656 nan 8.290 nan 0.000 0.507 68 L N 0.662 121.725 121.223 -0.267 0.000 2.965 68 L HA 0.369 4.709 4.340 -0.000 0.000 0.254 68 L C 1.834 178.621 176.870 -0.138 0.000 1.220 68 L CA 0.040 54.701 54.840 -0.298 0.000 1.023 68 L CB 0.520 42.372 42.059 -0.345 0.000 1.355 68 L HN 0.129 nan 8.230 nan 0.000 0.545 69 E N 0.685 120.826 120.200 -0.099 0.000 2.077 69 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 69 E C 0.509 177.077 176.600 -0.054 0.000 0.989 69 E CA 1.021 57.386 56.400 -0.059 0.000 0.800 69 E CB 0.171 29.844 29.700 -0.044 0.000 0.746 69 E HN 0.111 nan 8.360 nan 0.000 0.452 70 R N 0.822 121.279 120.500 -0.072 0.000 2.513 70 R HA 0.212 4.552 4.340 -0.000 0.000 0.283 70 R C 0.388 176.633 176.300 -0.092 0.000 1.535 70 R CA -0.188 55.875 56.100 -0.062 0.000 1.315 70 R CB 0.514 30.782 30.300 -0.054 0.000 1.163 70 R HN 0.109 nan 8.270 nan 0.000 0.573 71 I N 1.350 121.875 120.570 -0.076 0.000 2.264 71 I HA -0.286 3.883 4.170 -0.000 0.000 0.248 71 I C 1.840 177.887 176.117 -0.118 0.000 1.111 71 I CA 1.574 62.809 61.300 -0.110 0.000 1.382 71 I CB -0.530 37.480 38.000 0.017 0.000 1.060 71 I HN 0.442 nan 8.210 nan 0.000 0.418 72 D N 0.747 121.116 120.400 -0.051 0.000 2.263 72 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 72 D C 1.968 178.217 176.300 -0.086 0.000 0.971 72 D CA 1.264 55.241 54.000 -0.039 0.000 0.867 72 D CB -0.231 40.568 40.800 -0.002 0.000 0.929 72 D HN 0.409 nan 8.370 nan 0.000 0.492 73 I N -0.640 119.868 120.570 -0.102 0.000 3.194 73 I HA 0.010 4.180 4.170 -0.000 0.000 0.271 73 I C 1.996 178.031 176.117 -0.136 0.000 1.150 73 I CA 0.053 61.293 61.300 -0.100 0.000 1.440 73 I CB 0.000 37.959 38.000 -0.069 0.000 1.276 73 I HN -0.139 nan 8.210 nan 0.000 0.457 74 N N 0.805 119.416 118.700 -0.148 0.000 2.207 74 N HA -0.002 4.738 4.740 -0.000 0.000 0.182 74 N C 1.622 177.001 175.510 -0.218 0.000 1.020 74 N CA 1.275 54.236 53.050 -0.149 0.000 0.858 74 N CB 0.302 38.712 38.487 -0.128 0.000 0.991 74 N HN 0.092 nan 8.380 nan 0.000 0.427 75 I N -0.014 120.357 120.570 -0.333 0.000 3.081 75 I HA 0.197 4.367 4.170 -0.000 0.000 0.274 75 I C 2.074 177.649 176.117 -0.904 0.000 1.178 75 I CA 0.391 61.386 61.300 -0.509 0.000 1.460 75 I CB -1.502 36.131 38.000 -0.611 0.000 1.137 75 I HN 0.033 nan 8.210 nan 0.000 0.443 76 A N 2.321 124.604 122.820 -0.895 0.000 1.948 76 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 76 A C -0.087 177.011 177.584 -0.810 0.000 1.177 76 A CA 1.932 53.258 52.037 -1.184 0.000 0.636 76 A CB -2.000 16.738 19.000 -0.436 0.000 0.815 76 A HN 0.295 nan 8.150 nan 0.000 0.449 77 P HA -0.004 nan 4.420 nan 0.000 0.233 77 P C 1.014 178.239 177.300 -0.125 0.000 1.167 77 P CA 0.579 63.555 63.100 -0.207 0.000 0.770 77 P CB -0.032 31.601 31.700 -0.111 0.000 0.837 78 L N -3.290 117.796 121.223 -0.227 0.000 2.375 78 L HA 0.018 4.358 4.340 -0.000 0.000 0.215 78 L C 1.870 178.786 176.870 0.076 0.000 1.108 78 L CA 0.416 55.254 54.840 -0.004 0.000 0.830 78 L CB -0.829 41.212 42.059 -0.030 0.000 0.959 78 L HN -0.101 nan 8.230 nan 0.000 0.457 79 F N 1.760 121.702 119.950 -0.013 0.000 2.063 79 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 79 F C 2.657 178.438 175.800 -0.031 0.000 1.109 79 F CA 1.654 59.648 58.000 -0.009 0.000 1.212 79 F CB -1.165 37.823 39.000 -0.019 0.000 0.973 79 F HN 0.319 nan 8.300 nan 0.000 0.480 80 E N -0.634 119.606 120.200 0.067 0.000 2.267 80 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 80 E C 1.368 177.850 176.600 -0.196 0.000 0.998 80 E CA 1.759 58.088 56.400 -0.118 0.000 0.830 80 E CB -0.704 28.846 29.700 -0.251 0.000 0.751 80 E HN 0.527 nan 8.360 nan 0.000 0.491 81 H N 0.313 119.444 119.070 0.102 0.000 2.539 81 H HA 0.401 4.957 4.556 -0.000 0.000 0.269 81 H C 0.519 175.909 175.328 0.104 0.000 0.980 81 H CA 0.542 56.643 56.048 0.090 0.000 1.152 81 H CB 0.372 30.180 29.762 0.077 0.000 1.407 81 H HN 0.246 nan 8.280 nan 0.000 0.564 82 A N 0.610 123.546 122.820 0.194 0.000 2.294 82 A HA 0.237 4.557 4.320 -0.000 0.000 0.330 82 A C 0.579 178.232 177.584 0.116 0.000 1.133 82 A CA -0.594 51.545 52.037 0.170 0.000 0.836 82 A CB 1.141 20.262 19.000 0.202 0.000 1.190 82 A HN -0.002 nan 8.150 nan 0.000 0.492 83 D N -0.563 119.895 120.400 0.098 0.000 2.137 83 D HA 0.073 4.713 4.640 -0.000 0.000 0.202 83 D C 0.489 176.800 176.300 0.019 0.000 0.970 83 D CA 1.986 56.019 54.000 0.055 0.000 0.837 83 D CB 0.334 41.173 40.800 0.065 0.000 0.981 83 D HN 0.418 nan 8.370 nan 0.000 0.475 84 V N 0.212 120.139 119.914 0.022 0.000 2.932 84 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 84 V C -1.735 174.385 176.094 0.043 0.000 1.147 84 V CA -0.894 61.402 62.300 -0.008 0.000 0.951 84 V CB 2.038 33.813 31.823 -0.082 0.000 1.031 84 V HN -0.101 nan 8.190 nan 0.000 0.426 85 L N 6.076 127.318 121.223 0.031 0.000 2.322 85 L HA 0.669 5.009 4.340 -0.000 0.000 0.279 85 L C -0.199 176.643 176.870 -0.047 0.000 1.036 85 L CA -0.499 54.398 54.840 0.096 0.000 0.807 85 L CB 1.715 43.818 42.059 0.073 0.000 1.226 85 L HN 0.811 nan 8.230 nan 0.000 0.433 86 M N 4.895 124.423 119.600 -0.120 0.000 2.197 86 M HA 0.637 5.117 4.480 -0.000 0.000 0.301 86 M C -0.907 175.059 176.300 -0.557 0.000 0.987 86 M CA -0.171 54.983 55.300 -0.245 0.000 0.921 86 M CB 1.422 33.948 32.600 -0.123 0.000 1.569 86 M HN 0.931 nan 8.290 nan 0.000 0.431 87 C N 0.276 119.289 119.300 -0.478 0.000 3.253 87 C HA 0.832 5.292 4.460 -0.000 0.000 0.362 87 C C 0.085 174.923 174.990 -0.252 0.000 1.487 87 C CA -0.169 58.535 59.018 -0.524 0.000 1.179 87 C CB 1.189 28.371 27.740 -0.930 0.000 1.660 87 C HN 1.002 nan 8.230 nan 0.000 0.438 88 T N -1.223 113.241 114.554 -0.151 0.000 2.902 88 T HA 0.472 4.822 4.350 -0.000 0.000 0.280 88 T C 1.124 175.789 174.700 -0.059 0.000 0.992 88 T CA 0.026 62.078 62.100 -0.081 0.000 1.015 88 T CB 0.922 69.787 68.868 -0.006 0.000 1.044 88 T HN 1.169 nan 8.240 nan 0.000 0.520 89 R N 0.397 120.870 120.500 -0.046 0.000 2.189 89 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 89 R C 2.156 178.453 176.300 -0.004 0.000 1.092 89 R CA 1.243 57.326 56.100 -0.030 0.000 0.989 89 R CB -1.054 29.229 30.300 -0.029 0.000 0.876 89 R HN 0.709 nan 8.270 nan 0.000 0.457 90 G N 1.698 110.504 108.800 0.011 0.000 2.394 90 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 90 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 90 G C 1.427 176.353 174.900 0.044 0.000 1.165 90 G CA 0.322 45.439 45.100 0.029 0.000 0.784 90 G HN 0.130 nan 8.290 nan 0.000 0.535 91 I N 0.421 121.024 120.570 0.056 0.000 2.353 91 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 91 I C 2.606 178.781 176.117 0.097 0.000 1.119 91 I CA 0.487 61.848 61.300 0.101 0.000 1.417 91 I CB -0.953 37.139 38.000 0.152 0.000 1.078 91 I HN 0.102 nan 8.210 nan 0.000 0.421 92 L N 1.053 122.302 121.223 0.045 0.000 1.989 92 L HA -0.191 4.148 4.340 -0.000 0.000 0.211 92 L C 2.749 179.633 176.870 0.024 0.000 1.071 92 L CA 1.927 56.779 54.840 0.020 0.000 0.749 92 L CB -0.568 41.475 42.059 -0.027 0.000 0.890 92 L HN 0.109 nan 8.230 nan 0.000 0.431 93 R N -1.065 119.447 120.500 0.020 0.000 2.090 93 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 93 R C 2.387 178.705 176.300 0.030 0.000 1.110 93 R CA 1.434 57.545 56.100 0.018 0.000 0.973 93 R CB -0.344 29.963 30.300 0.012 0.000 0.869 93 R HN 0.641 nan 8.270 nan 0.000 0.440 94 S N -0.112 115.614 115.700 0.042 0.000 2.377 94 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 94 S C 1.856 176.492 174.600 0.060 0.000 1.030 94 S CA 1.038 59.266 58.200 0.046 0.000 0.970 94 S CB 0.097 63.325 63.200 0.047 0.000 0.830 94 S HN 0.237 nan 8.310 nan 0.000 0.473 95 V N -2.133 117.833 119.914 0.087 0.000 3.392 95 V HA 0.527 4.647 4.120 -0.000 0.000 0.285 95 V C 0.012 176.207 176.094 0.168 0.000 1.582 95 V CA -0.487 61.880 62.300 0.112 0.000 1.034 95 V CB 0.274 32.165 31.823 0.112 0.000 0.846 95 V HN 0.226 nan 8.190 nan 0.000 0.431 96 V N 4.116 124.117 119.914 0.144 0.000 2.372 96 V HA 0.393 4.513 4.120 -0.000 0.000 0.261 96 V C -2.199 173.922 176.094 0.045 0.000 1.055 96 V CA -1.344 61.009 62.300 0.090 0.000 0.930 96 V CB 0.536 32.318 31.823 -0.067 0.000 1.031 96 V HN 0.367 nan 8.190 nan 0.000 0.479 97 P HA 0.116 nan 4.420 nan 0.000 0.263 97 P C -1.795 175.513 177.300 0.014 0.000 1.195 97 P CA -1.121 62.015 63.100 0.059 0.000 0.762 97 P CB 0.240 31.994 31.700 0.090 0.000 0.799 98 P HA -0.188 nan 4.420 nan 0.000 0.219 98 P C 1.020 178.316 177.300 -0.005 0.000 1.146 98 P CA 1.274 64.368 63.100 -0.010 0.000 0.808 98 P CB -0.223 31.475 31.700 -0.003 0.000 0.779 99 A N -0.305 122.521 122.820 0.010 0.000 2.178 99 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 99 A C 2.135 179.729 177.584 0.017 0.000 1.157 99 A CA 1.697 53.742 52.037 0.014 0.000 0.689 99 A CB -1.747 17.265 19.000 0.021 0.000 0.787 99 A HN 0.180 nan 8.150 nan 0.000 0.465 100 T N 0.398 114.963 114.554 0.018 0.000 2.778 100 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 100 T C 1.089 175.789 174.700 0.000 0.000 1.050 100 T CA 1.421 63.534 62.100 0.023 0.000 1.137 100 T CB -0.479 68.368 68.868 -0.036 0.000 0.860 100 T HN 0.737 nan 8.240 nan 0.000 0.468 101 N N 0.916 119.607 118.700 -0.015 0.000 2.714 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.253 101 N C -0.684 174.817 175.510 -0.015 0.000 1.024 101 N CA 0.429 53.472 53.050 -0.012 0.000 0.726 101 N CB -0.698 37.788 38.487 -0.001 0.000 0.908 101 N HN 0.251 nan 8.380 nan 0.000 0.542 102 R N 0.344 120.824 120.500 -0.032 0.000 2.628 102 R HA 0.627 4.967 4.340 -0.000 0.000 0.288 102 R C -2.464 173.810 176.300 -0.043 0.000 0.980 102 R CA -1.897 54.185 56.100 -0.029 0.000 0.891 102 R CB 1.066 31.349 30.300 -0.028 0.000 1.188 102 R HN 0.037 nan 8.270 nan 0.000 0.450 103 P HA 0.053 nan 4.420 nan 0.000 0.268 103 P C -0.943 176.322 177.300 -0.059 0.000 1.205 103 P CA -0.336 62.737 63.100 -0.045 0.000 0.771 103 P CB 0.642 32.313 31.700 -0.048 0.000 0.858 104 V N 1.307 121.181 119.914 -0.067 0.000 2.680 104 V HA 0.587 4.706 4.120 -0.000 0.000 0.309 104 V C -0.659 175.384 176.094 -0.085 0.000 1.052 104 V CA -0.870 61.380 62.300 -0.083 0.000 0.908 104 V CB 2.243 34.007 31.823 -0.097 0.000 1.001 104 V HN 0.165 nan 8.190 nan 0.000 0.431 105 V N 6.248 126.102 119.914 -0.101 0.000 2.347 105 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 105 V C 0.104 176.126 176.094 -0.119 0.000 1.021 105 V CA -0.409 61.831 62.300 -0.099 0.000 0.847 105 V CB 1.247 33.011 31.823 -0.098 0.000 0.990 105 V HN 0.832 nan 8.190 nan 0.000 0.444 106 L N 4.865 126.023 121.223 -0.107 0.000 2.305 106 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 106 L C 0.610 177.398 176.870 -0.138 0.000 1.085 106 L CA -0.631 54.136 54.840 -0.122 0.000 0.813 106 L CB 1.061 43.062 42.059 -0.097 0.000 1.157 106 L HN 0.612 nan 8.230 nan 0.000 0.436 107 R N 3.492 123.889 120.500 -0.171 0.000 2.421 107 R HA 0.188 4.528 4.340 -0.000 0.000 0.305 107 R C 0.118 176.286 176.300 -0.220 0.000 1.039 107 R CA 0.543 56.505 56.100 -0.230 0.000 1.003 107 R CB 0.701 30.823 30.300 -0.296 0.000 0.959 107 R HN 0.685 nan 8.270 nan 0.000 0.427 108 A N 3.358 126.054 122.820 -0.207 0.000 2.564 108 A HA 0.262 4.582 4.320 -0.000 0.000 0.279 108 A C -0.398 177.092 177.584 -0.157 0.000 1.232 108 A CA 0.123 52.068 52.037 -0.153 0.000 0.950 108 A CB -0.077 18.860 19.000 -0.106 0.000 1.138 108 A HN 0.782 nan 8.150 nan 0.000 0.526 109 S N -1.738 113.817 115.700 -0.241 0.000 2.599 109 S HA 0.936 5.406 4.470 -0.000 0.000 0.294 109 S C 0.073 174.531 174.600 -0.236 0.000 1.094 109 S CA -0.114 57.976 58.200 -0.184 0.000 0.931 109 S CB 2.001 65.125 63.200 -0.127 0.000 1.093 109 S HN 1.405 nan 8.310 nan 0.000 0.488 110 G N -0.357 108.428 108.800 -0.025 0.000 2.435 110 G HA2 0.635 4.595 3.960 -0.000 0.000 0.228 110 G HA3 0.635 4.595 3.960 -0.000 0.000 0.228 110 G C 0.074 175.055 174.900 0.134 0.000 1.198 110 G CA 0.225 45.421 45.100 0.160 0.000 0.948 110 G HN 2.088 nan 8.290 nan 0.000 0.487 111 A N -0.933 121.974 122.820 0.145 0.000 2.952 111 A HA -0.121 4.199 4.320 -0.000 0.000 0.252 111 A C 0.551 178.168 177.584 0.055 0.000 1.323 111 A CA 2.020 54.104 52.037 0.077 0.000 0.957 111 A CB -2.559 16.456 19.000 0.025 0.000 1.130 111 A HN 2.359 nan 8.150 nan 0.000 0.799 112 N N -0.046 118.716 118.700 0.104 0.000 2.518 112 N HA 0.823 5.563 4.740 -0.000 0.000 0.284 112 N C -0.296 175.296 175.510 0.137 0.000 1.230 112 N CA 0.104 53.191 53.050 0.061 0.000 0.941 112 N CB 1.466 39.950 38.487 -0.004 0.000 1.219 112 N HN 1.358 nan 8.380 nan 0.000 0.560 113 S N -2.231 113.549 115.700 0.133 0.000 2.587 113 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 113 S C 0.848 175.562 174.600 0.190 0.000 1.154 113 S CA -0.754 57.560 58.200 0.190 0.000 0.824 113 S CB -0.060 63.202 63.200 0.103 0.000 1.118 113 S HN 0.652 nan 8.310 nan 0.000 0.462 114 I N -0.554 120.126 120.570 0.184 0.000 2.700 114 I HA 0.039 4.209 4.170 -0.000 0.000 0.261 114 I C 1.324 177.490 176.117 0.081 0.000 1.219 114 I CA 1.049 62.435 61.300 0.144 0.000 1.463 114 I CB -0.653 37.386 38.000 0.065 0.000 1.092 114 I HN 0.561 nan 8.210 nan 0.000 0.452 115 L N 0.992 122.252 121.223 0.062 0.000 2.599 115 L HA 0.343 4.682 4.340 -0.000 0.000 0.230 115 L C 1.155 178.049 176.870 0.040 0.000 1.141 115 L CA 0.125 54.991 54.840 0.042 0.000 0.877 115 L CB -0.484 41.594 42.059 0.032 0.000 1.009 115 L HN 0.462 nan 8.230 nan 0.000 0.447 116 A N -0.465 122.383 122.820 0.046 0.000 2.566 116 A HA 0.482 4.802 4.320 -0.000 0.000 0.291 116 A C -0.929 176.674 177.584 0.032 0.000 1.278 116 A CA -0.494 51.565 52.037 0.036 0.000 0.711 116 A CB 0.695 19.712 19.000 0.027 0.000 1.332 116 A HN 0.008 nan 8.150 nan 0.000 0.478 117 E N -0.135 120.086 120.200 0.034 0.000 2.415 117 E HA 0.182 4.532 4.350 -0.000 0.000 0.260 117 E C 0.489 177.064 176.600 -0.041 0.000 1.016 117 E CA -0.064 56.356 56.400 0.034 0.000 0.924 117 E CB 0.506 30.293 29.700 0.145 0.000 0.961 117 E HN 0.553 nan 8.360 nan 0.000 0.459 118 L N 4.007 125.174 121.223 -0.093 0.000 2.083 118 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 118 L C 1.901 178.480 176.870 -0.485 0.000 1.083 118 L CA 2.220 56.937 54.840 -0.204 0.000 0.752 118 L CB -0.421 41.550 42.059 -0.148 0.000 0.899 118 L HN 0.719 nan 8.230 nan 0.000 0.433 119 S N -1.573 113.770 115.700 -0.595 0.000 2.607 119 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 119 S C 1.210 175.596 174.600 -0.356 0.000 0.969 119 S CA 0.158 57.752 58.200 -1.010 0.000 0.927 119 S CB -0.850 61.980 63.200 -0.617 0.000 0.772 119 S HN 0.467 nan 8.310 nan 0.000 0.533 120 N N 3.004 121.532 118.700 -0.286 0.000 3.103 120 N HA 0.138 4.878 4.740 -0.000 0.000 0.305 120 N C -0.697 174.652 175.510 -0.267 0.000 1.232 120 N CA 0.127 52.862 53.050 -0.525 0.000 1.190 120 N CB -0.390 37.714 38.487 -0.637 0.000 1.461 120 N HN 0.565 nan 8.380 nan 0.000 0.538 121 E N -0.002 120.127 120.200 -0.118 0.000 2.212 121 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 121 E C -0.826 175.764 176.600 -0.015 0.000 0.956 121 E CA -0.935 55.466 56.400 0.002 0.000 0.825 121 E CB 1.610 31.398 29.700 0.146 0.000 1.167 121 E HN 0.438 nan 8.360 nan 0.000 0.400 122 A N 1.587 124.402 122.820 -0.008 0.000 2.437 122 A HA 0.550 4.870 4.320 -0.000 0.000 0.292 122 A C -0.759 176.815 177.584 -0.017 0.000 1.173 122 A CA -0.660 51.368 52.037 -0.015 0.000 0.785 122 A CB 1.058 20.044 19.000 -0.022 0.000 1.351 122 A HN 0.375 nan 8.150 nan 0.000 0.431 123 V N 0.780 120.680 119.914 -0.023 0.000 2.572 123 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 123 V C 1.201 177.275 176.094 -0.033 0.000 1.039 123 V CA 0.954 63.233 62.300 -0.034 0.000 1.055 123 V CB 0.943 32.747 31.823 -0.031 0.000 0.969 123 V HN 1.154 nan 8.190 nan 0.000 0.482 124 A N 5.617 128.407 122.820 -0.050 0.000 2.390 124 A HA 0.594 4.914 4.320 -0.000 0.000 0.232 124 A C 0.078 177.638 177.584 -0.040 0.000 1.233 124 A CA 0.178 52.190 52.037 -0.041 0.000 0.907 124 A CB 0.011 18.977 19.000 -0.057 0.000 0.967 124 A HN 0.919 nan 8.150 nan 0.000 0.512 125 L N -2.872 118.325 121.223 -0.044 0.000 2.545 125 L HA 0.674 5.014 4.340 -0.000 0.000 0.258 125 L C -0.386 176.464 176.870 -0.033 0.000 0.942 125 L CA -0.943 53.875 54.840 -0.037 0.000 0.855 125 L CB 0.821 42.854 42.059 -0.044 0.000 1.374 125 L HN 0.091 nan 8.230 nan 0.000 0.411 126 S N 1.704 117.389 115.700 -0.024 0.000 2.592 126 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 126 S C 1.075 175.661 174.600 -0.022 0.000 1.326 126 S CA -0.208 57.980 58.200 -0.021 0.000 1.024 126 S CB 0.914 64.105 63.200 -0.015 0.000 0.921 126 S HN 0.890 nan 8.310 nan 0.000 0.527 127 M N 1.504 121.092 119.600 -0.021 0.000 2.149 127 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 127 M C 1.493 177.783 176.300 -0.016 0.000 1.064 127 M CA 1.817 57.105 55.300 -0.020 0.000 1.102 127 M CB -1.421 31.169 32.600 -0.017 0.000 1.369 127 M HN 0.988 nan 8.290 nan 0.000 0.408 128 D N -0.205 120.187 120.400 -0.013 0.000 2.192 128 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 128 D C 1.596 177.888 176.300 -0.012 0.000 1.007 128 D CA 2.170 56.164 54.000 -0.011 0.000 0.859 128 D CB -0.304 40.491 40.800 -0.009 0.000 0.936 128 D HN 0.511 nan 8.370 nan 0.000 0.447 129 D N -1.396 118.995 120.400 -0.015 0.000 2.194 129 D HA 0.093 4.733 4.640 -0.000 0.000 0.204 129 D C 1.892 178.179 176.300 -0.021 0.000 0.964 129 D CA 1.160 55.151 54.000 -0.016 0.000 0.846 129 D CB -0.304 40.486 40.800 -0.017 0.000 0.962 129 D HN 0.284 nan 8.370 nan 0.000 0.490 130 A N -0.097 122.708 122.820 -0.024 0.000 1.902 130 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 130 A C 2.453 180.024 177.584 -0.022 0.000 1.181 130 A CA 1.413 53.432 52.037 -0.029 0.000 0.623 130 A CB -0.801 18.180 19.000 -0.032 0.000 0.818 130 A HN 0.173 nan 8.150 nan 0.000 0.443 131 V N 0.052 119.956 119.914 -0.016 0.000 2.295 131 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 131 V C 2.649 178.738 176.094 -0.009 0.000 1.049 131 V CA 2.335 64.629 62.300 -0.010 0.000 1.024 131 V CB -0.806 31.013 31.823 -0.006 0.000 0.648 131 V HN 0.678 nan 8.190 nan 0.000 0.447 132 R N -0.212 120.282 120.500 -0.010 0.000 2.105 132 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 132 R C 1.987 178.280 176.300 -0.011 0.000 1.135 132 R CA 1.603 57.698 56.100 -0.009 0.000 0.967 132 R CB -0.235 30.060 30.300 -0.009 0.000 0.861 132 R HN 0.469 nan 8.270 nan 0.000 0.442 133 L N 0.656 121.870 121.223 -0.016 0.000 2.591 133 L HA 0.048 4.388 4.340 -0.000 0.000 0.228 133 L C 0.401 177.258 176.870 -0.021 0.000 1.133 133 L CA 0.074 54.902 54.840 -0.020 0.000 0.880 133 L CB -0.224 41.819 42.059 -0.028 0.000 1.033 133 L HN 0.345 nan 8.230 nan 0.000 0.450 134 N N -0.034 118.657 118.700 -0.016 0.000 2.747 134 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 134 N C -0.109 175.389 175.510 -0.020 0.000 1.107 134 N CA 0.675 53.718 53.050 -0.012 0.000 0.707 134 N CB -1.191 37.290 38.487 -0.009 0.000 1.054 134 N HN 0.254 nan 8.380 nan 0.000 0.555 135 S N -0.677 115.007 115.700 -0.027 0.000 2.566 135 S HA 0.029 4.499 4.470 -0.000 0.000 0.280 135 S C 1.570 176.153 174.600 -0.028 0.000 1.343 135 S CA 0.038 58.217 58.200 -0.036 0.000 1.036 135 S CB 1.016 64.192 63.200 -0.041 0.000 0.866 135 S HN 0.460 nan 8.310 nan 0.000 0.526 136 C N 1.168 120.447 119.300 -0.036 0.000 2.590 136 C HA 0.599 5.059 4.460 -0.000 0.000 0.272 136 C C 1.245 176.220 174.990 -0.025 0.000 1.338 136 C CA 0.367 59.368 59.018 -0.028 0.000 1.746 136 C CB -1.390 26.327 27.740 -0.038 0.000 2.020 136 C HN 0.938 nan 8.230 nan 0.000 0.531 137 A N -0.239 122.560 122.820 -0.036 0.000 2.601 137 A HA 0.665 4.984 4.320 -0.000 0.000 0.291 137 A C -1.172 176.384 177.584 -0.048 0.000 1.075 137 A CA -0.157 51.861 52.037 -0.032 0.000 0.671 137 A CB 0.626 19.611 19.000 -0.025 0.000 1.277 137 A HN 0.601 nan 8.150 nan 0.000 0.417 138 V N -2.147 117.739 119.914 -0.047 0.000 2.769 138 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 138 V C 0.014 176.066 176.094 -0.069 0.000 1.061 138 V CA -0.294 61.968 62.300 -0.063 0.000 0.931 138 V CB 1.234 33.022 31.823 -0.058 0.000 1.010 138 V HN 2.269 nan 8.190 nan 0.000 0.433 139 A N 2.537 125.302 122.820 -0.093 0.000 2.371 139 A HA 1.043 5.363 4.320 -0.000 0.000 0.311 139 A C -0.157 177.354 177.584 -0.121 0.000 1.068 139 A CA -0.168 51.809 52.037 -0.099 0.000 0.744 139 A CB 1.554 20.490 19.000 -0.106 0.000 1.239 139 A HN 2.341 nan 8.150 nan 0.000 0.435 140 A N 1.701 124.457 122.820 -0.106 0.000 2.498 140 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 140 A C -0.885 176.629 177.584 -0.117 0.000 1.075 140 A CA -0.665 51.303 52.037 -0.114 0.000 0.714 140 A CB 1.135 20.084 19.000 -0.085 0.000 1.299 140 A HN 0.743 nan 8.150 nan 0.000 0.407 141 Q N 0.701 120.420 119.800 -0.135 0.000 2.304 141 Q HA 0.341 4.680 4.340 -0.000 0.000 0.260 141 Q C -0.360 175.485 176.000 -0.258 0.000 0.965 141 Q CA -0.183 55.466 55.803 -0.257 0.000 0.898 141 Q CB 1.807 30.280 28.738 -0.441 0.000 1.196 141 Q HN 0.567 nan 8.270 nan 0.000 0.402 142 V N 3.848 123.605 119.914 -0.262 0.000 2.532 142 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 142 V C -1.331 174.615 176.094 -0.246 0.000 1.041 142 V CA -0.428 61.782 62.300 -0.150 0.000 0.926 142 V CB 0.757 32.542 31.823 -0.063 0.000 0.992 142 V HN 0.712 nan 8.190 nan 0.000 0.457 143 Y N 6.376 126.735 120.300 0.099 0.000 2.553 143 Y HA 0.465 5.015 4.550 -0.000 0.000 0.369 143 Y C 0.374 176.361 175.900 0.146 0.000 0.964 143 Y CA -1.025 57.156 58.100 0.135 0.000 1.156 143 Y CB 0.399 38.931 38.460 0.119 0.000 1.218 143 Y HN 0.379 nan 8.280 nan 0.000 0.630 144 I N 1.256 121.975 120.570 0.248 0.000 2.752 144 I HA 0.019 4.188 4.170 -0.000 0.000 0.289 144 I C 1.446 177.744 176.117 0.302 0.000 1.197 144 I CA 1.120 62.543 61.300 0.206 0.000 1.432 144 I CB -0.104 37.933 38.000 0.062 0.000 1.359 144 I HN 0.827 nan 8.210 nan 0.000 0.571 145 G N 4.489 113.412 108.800 0.204 0.000 2.199 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 145 G C 0.492 175.450 174.900 0.097 0.000 0.982 145 G CA 0.322 45.513 45.100 0.153 0.000 0.632 145 G HN 0.594 nan 8.290 nan 0.000 0.529 146 S N -0.738 115.038 115.700 0.127 0.000 2.730 146 S HA 0.498 4.968 4.470 -0.000 0.000 0.284 146 S C 1.199 175.799 174.600 -0.000 0.000 1.153 146 S CA 0.245 58.483 58.200 0.064 0.000 0.995 146 S CB 1.866 65.118 63.200 0.086 0.000 1.058 146 S HN 0.395 nan 8.310 nan 0.000 0.552 147 E N -0.100 120.048 120.200 -0.087 0.000 2.118 147 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 147 E C -0.151 176.220 176.600 -0.382 0.000 0.992 147 E CA 1.557 57.798 56.400 -0.265 0.000 0.804 147 E CB -0.049 29.421 29.700 -0.384 0.000 0.741 147 E HN 0.697 nan 8.360 nan 0.000 0.458 148 Y N 0.423 120.726 120.300 0.005 0.000 2.756 148 Y HA 0.165 4.714 4.550 -0.000 0.000 0.300 148 Y C 1.450 177.412 175.900 0.104 0.000 1.113 148 Y CA -0.185 57.940 58.100 0.042 0.000 1.291 148 Y CB 0.101 38.561 38.460 0.000 0.000 1.175 148 Y HN 0.124 nan 8.280 nan 0.000 0.534 149 E N 0.214 120.532 120.200 0.197 0.000 2.070 149 E HA -0.360 3.990 4.350 -0.000 0.000 0.197 149 E C 1.685 178.408 176.600 0.205 0.000 1.004 149 E CA 2.004 58.529 56.400 0.208 0.000 0.805 149 E CB -0.019 29.774 29.700 0.156 0.000 0.744 149 E HN 0.703 nan 8.360 nan 0.000 0.451 150 H N 0.093 119.223 119.070 0.101 0.000 2.293 150 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 150 H C 2.190 177.577 175.328 0.098 0.000 1.082 150 H CA 2.397 58.495 56.048 0.082 0.000 1.308 150 H CB -0.231 29.567 29.762 0.061 0.000 1.375 150 H HN 0.109 nan 8.280 nan 0.000 0.495 151 Q N 0.492 120.376 119.800 0.140 0.000 2.096 151 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 151 Q C 2.602 178.624 176.000 0.036 0.000 0.982 151 Q CA 2.208 58.047 55.803 0.059 0.000 0.850 151 Q CB -0.640 28.189 28.738 0.152 0.000 0.901 151 Q HN 0.596 nan 8.270 nan 0.000 0.422 152 S N -0.741 115.031 115.700 0.120 0.000 2.383 152 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 152 S C 1.960 176.580 174.600 0.033 0.000 1.030 152 S CA 1.416 59.689 58.200 0.122 0.000 1.002 152 S CB -0.598 62.761 63.200 0.264 0.000 0.829 152 S HN 0.480 nan 8.310 nan 0.000 0.467 153 I N 1.436 122.005 120.570 -0.001 0.000 2.333 153 I HA -0.079 4.091 4.170 -0.000 0.000 0.246 153 I C 2.695 178.767 176.117 -0.075 0.000 1.106 153 I CA 1.010 62.288 61.300 -0.037 0.000 1.411 153 I CB -0.295 37.683 38.000 -0.035 0.000 1.082 153 I HN 0.244 nan 8.210 nan 0.000 0.420 154 K N 0.880 121.197 120.400 -0.138 0.000 2.113 154 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 154 K C 1.857 178.418 176.600 -0.065 0.000 1.047 154 K CA 1.617 57.828 56.287 -0.126 0.000 0.928 154 K CB -0.324 32.072 32.500 -0.173 0.000 0.716 154 K HN 0.308 nan 8.250 nan 0.000 0.446 155 N N 0.959 119.632 118.700 -0.044 0.000 2.104 155 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 155 N C 1.698 177.187 175.510 -0.036 0.000 1.024 155 N CA 1.045 54.076 53.050 -0.031 0.000 0.853 155 N CB -0.197 38.280 38.487 -0.017 0.000 1.008 155 N HN 0.109 nan 8.380 nan 0.000 0.424 156 I N 1.168 121.715 120.570 -0.038 0.000 2.252 156 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 156 I C 2.192 178.288 176.117 -0.035 0.000 1.102 156 I CA 0.656 61.933 61.300 -0.038 0.000 1.385 156 I CB -0.912 37.066 38.000 -0.037 0.000 1.064 156 I HN 0.072 nan 8.210 nan 0.000 0.414 157 I N 0.400 120.947 120.570 -0.038 0.000 2.208 157 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 157 I C 2.719 178.819 176.117 -0.029 0.000 1.097 157 I CA 1.409 62.688 61.300 -0.034 0.000 1.363 157 I CB -0.295 37.681 38.000 -0.039 0.000 1.051 157 I HN 0.352 nan 8.210 nan 0.000 0.413 158 Q N 0.895 120.677 119.800 -0.031 0.000 2.079 158 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 158 Q C 2.377 178.362 176.000 -0.025 0.000 0.974 158 Q CA 1.428 57.216 55.803 -0.026 0.000 0.840 158 Q CB 0.022 28.744 28.738 -0.026 0.000 0.898 158 Q HN 0.502 nan 8.270 nan 0.000 0.430 159 L N -0.202 121.003 121.223 -0.029 0.000 2.093 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 159 L C 2.386 179.242 176.870 -0.025 0.000 1.085 159 L CA 0.610 55.432 54.840 -0.029 0.000 0.755 159 L CB -0.316 41.721 42.059 -0.037 0.000 0.904 159 L HN 0.116 nan 8.230 nan 0.000 0.435 160 V N -0.424 119.476 119.914 -0.024 0.000 2.307 160 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 160 V C 2.149 178.233 176.094 -0.016 0.000 1.045 160 V CA 1.783 64.071 62.300 -0.019 0.000 1.024 160 V CB -0.489 31.323 31.823 -0.019 0.000 0.651 160 V HN 0.398 nan 8.190 nan 0.000 0.449 161 D N 0.621 121.012 120.400 -0.016 0.000 2.127 161 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 161 D C 2.206 178.499 176.300 -0.012 0.000 1.000 161 D CA 2.036 56.028 54.000 -0.013 0.000 0.839 161 D CB -0.393 40.400 40.800 -0.013 0.000 0.955 161 D HN 0.436 nan 8.370 nan 0.000 0.446 162 A N 0.407 123.219 122.820 -0.013 0.000 1.898 162 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 162 A C 2.376 179.953 177.584 -0.011 0.000 1.181 162 A CA 2.053 54.083 52.037 -0.012 0.000 0.620 162 A CB -1.030 17.961 19.000 -0.015 0.000 0.819 162 A HN 0.309 nan 8.150 nan 0.000 0.442 163 G N -0.576 108.215 108.800 -0.014 0.000 2.440 163 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 163 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 163 G C 1.493 176.388 174.900 -0.008 0.000 1.154 163 G CA 1.350 46.443 45.100 -0.012 0.000 0.767 163 G HN 0.348 nan 8.290 nan 0.000 0.552 164 M N 0.598 120.194 119.600 -0.008 0.000 2.213 164 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 164 M C 2.285 178.583 176.300 -0.002 0.000 1.062 164 M CA 1.019 56.316 55.300 -0.005 0.000 1.105 164 M CB -0.789 31.807 32.600 -0.006 0.000 1.385 164 M HN 0.240 nan 8.290 nan 0.000 0.417 165 K N -0.663 119.735 120.400 -0.003 0.000 2.442 165 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 165 K C 1.507 178.108 176.600 0.001 0.000 1.044 165 K CA 0.735 57.021 56.287 -0.002 0.000 0.948 165 K CB 0.264 32.762 32.500 -0.003 0.000 0.762 165 K HN 0.186 nan 8.250 nan 0.000 0.472 166 V N -1.195 118.720 119.914 0.002 0.000 3.400 166 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 166 V C 0.610 176.711 176.094 0.011 0.000 1.617 166 V CA 0.557 62.860 62.300 0.005 0.000 1.044 166 V CB 1.266 33.089 31.823 0.000 0.000 0.858 166 V HN 0.437 nan 8.190 nan 0.000 0.425 167 G N 1.304 110.109 108.800 0.009 0.000 2.132 167 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.234 167 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.234 167 G C -0.068 174.835 174.900 0.004 0.000 0.989 167 G CA 0.441 45.548 45.100 0.012 0.000 0.676 167 G HN 0.419 nan 8.290 nan 0.000 0.522 168 M N 1.870 121.470 119.600 -0.001 0.000 2.080 168 M HA 0.612 5.092 4.480 -0.000 0.000 0.350 168 M C -2.311 173.985 176.300 -0.007 0.000 1.173 168 M CA -2.688 52.609 55.300 -0.005 0.000 1.052 168 M CB 1.168 33.762 32.600 -0.010 0.000 1.577 168 M HN -0.048 nan 8.290 nan 0.000 0.455 169 P HA 0.243 nan 4.420 nan 0.000 0.275 169 P C -1.105 176.193 177.300 -0.003 0.000 1.228 169 P CA -0.263 62.840 63.100 0.005 0.000 0.786 169 P CB 0.559 32.275 31.700 0.026 0.000 0.927 170 T N 3.096 117.647 114.554 -0.005 0.000 2.794 170 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 170 T C -0.044 174.649 174.700 -0.011 0.000 0.987 170 T CA -0.396 61.694 62.100 -0.016 0.000 0.993 170 T CB 0.481 69.335 68.868 -0.023 0.000 0.939 170 T HN 0.362 nan 8.240 nan 0.000 0.449 171 M N 3.624 123.210 119.600 -0.022 0.000 2.101 171 M HA 0.669 5.149 4.480 -0.000 0.000 0.340 171 M C -0.477 175.797 176.300 -0.043 0.000 1.057 171 M CA -0.722 54.565 55.300 -0.021 0.000 0.984 171 M CB 0.524 33.110 32.600 -0.022 0.000 1.560 171 M HN 0.672 nan 8.290 nan 0.000 0.435 172 A N 5.051 127.847 122.820 -0.040 0.000 2.301 172 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 172 A C -0.871 176.674 177.584 -0.065 0.000 1.185 172 A CA -0.606 51.398 52.037 -0.056 0.000 0.830 172 A CB 0.629 19.600 19.000 -0.048 0.000 1.112 172 A HN 0.684 nan 8.150 nan 0.000 0.508 173 V N 2.665 122.527 119.914 -0.087 0.000 2.384 173 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 173 V C 0.629 176.666 176.094 -0.095 0.000 1.020 173 V CA -0.220 62.023 62.300 -0.096 0.000 0.850 173 V CB 1.587 33.349 31.823 -0.102 0.000 0.987 173 V HN 0.995 nan 8.190 nan 0.000 0.436 174 T N 1.687 116.223 114.554 -0.029 0.000 2.855 174 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 174 T C 0.561 175.374 174.700 0.189 0.000 0.941 174 T CA -0.161 61.989 62.100 0.084 0.000 1.030 174 T CB 0.292 69.299 68.868 0.231 0.000 0.935 174 T HN 0.860 nan 8.240 nan 0.000 0.564 175 G N 2.370 111.150 108.800 -0.034 0.000 2.476 175 G HA2 0.547 4.507 3.960 -0.000 0.000 0.269 175 G HA3 0.547 4.507 3.960 -0.000 0.000 0.269 175 G C -0.364 174.710 174.900 0.290 0.000 1.195 175 G CA -0.686 44.431 45.100 0.028 0.000 0.843 175 G HN 0.754 nan 8.290 nan 0.000 0.545 182 R N 4.286 124.645 120.500 -0.234 0.000 4.231 182 R HA 0.357 4.697 4.340 -0.000 0.000 0.250 182 R C -0.339 175.949 176.300 -0.020 0.000 1.600 182 R CA -0.358 55.625 56.100 -0.194 0.000 1.523 182 R CB -0.025 30.285 30.300 0.015 0.000 1.422 182 R HN 0.816 nan 8.270 nan 0.000 0.759 183 D N -1.330 119.015 120.400 -0.091 0.000 2.506 183 D HA -0.034 4.606 4.640 -0.000 0.000 0.254 183 D C 0.678 177.061 176.300 0.139 0.000 1.089 183 D CA -0.745 53.289 54.000 0.056 0.000 1.050 183 D CB 0.779 41.590 40.800 0.018 0.000 1.221 183 D HN -0.084 nan 8.370 nan 0.000 0.589 184 Q N 0.283 120.174 119.800 0.153 0.000 2.084 184 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 184 Q C 1.968 178.037 176.000 0.115 0.000 0.978 184 Q CA 1.762 57.667 55.803 0.171 0.000 0.844 184 Q CB -0.078 28.721 28.738 0.102 0.000 0.898 184 Q HN 0.703 nan 8.270 nan 0.000 0.426 185 R N -1.101 119.439 120.500 0.068 0.000 2.148 185 R HA -0.153 4.187 4.340 -0.000 0.000 0.227 185 R C 2.197 178.513 176.300 0.027 0.000 1.103 185 R CA 1.370 57.494 56.100 0.039 0.000 0.983 185 R CB -0.996 29.322 30.300 0.029 0.000 0.874 185 R HN 0.275 nan 8.270 nan 0.000 0.451 186 Y N 1.131 121.364 120.300 -0.112 0.000 2.184 186 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 186 Y C 1.592 177.404 175.900 -0.146 0.000 1.129 186 Y CA 1.258 59.239 58.100 -0.199 0.000 1.144 186 Y CB -0.233 37.995 38.460 -0.386 0.000 0.995 186 Y HN -0.092 nan 8.280 nan 0.000 0.513 187 F N -0.271 119.664 119.950 -0.025 0.000 2.293 187 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 187 F C 2.698 178.409 175.800 -0.149 0.000 1.086 187 F CA 1.413 59.349 58.000 -0.107 0.000 1.375 187 F CB -1.048 38.006 39.000 0.091 0.000 1.045 187 F HN -0.004 nan 8.300 nan 0.000 0.516 188 S N 0.257 115.990 115.700 0.055 0.000 2.356 188 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 188 S C 2.081 176.640 174.600 -0.068 0.000 1.032 188 S CA 1.056 59.248 58.200 -0.013 0.000 1.005 188 S CB -0.614 62.580 63.200 -0.011 0.000 0.867 188 S HN 0.277 nan 8.310 nan 0.000 0.449 189 L N 1.894 123.046 121.223 -0.117 0.000 1.971 189 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 189 L C 2.356 179.124 176.870 -0.170 0.000 1.072 189 L CA 2.310 57.064 54.840 -0.144 0.000 0.758 189 L CB -1.113 40.845 42.059 -0.168 0.000 0.889 189 L HN 0.260 nan 8.230 nan 0.000 0.433 190 A N -1.348 121.298 122.820 -0.290 0.000 1.877 190 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 190 A C 2.331 179.861 177.584 -0.090 0.000 1.186 190 A CA 2.637 54.542 52.037 -0.220 0.000 0.620 190 A CB -1.434 17.378 19.000 -0.314 0.000 0.822 190 A HN 0.654 nan 8.150 nan 0.000 0.443 191 T N -1.832 112.691 114.554 -0.052 0.000 2.746 191 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 191 T C 1.980 176.651 174.700 -0.049 0.000 1.039 191 T CA 1.551 63.630 62.100 -0.036 0.000 1.142 191 T CB -0.295 68.554 68.868 -0.031 0.000 0.866 191 T HN 0.378 nan 8.240 nan 0.000 0.444 192 R N 1.481 121.948 120.500 -0.055 0.000 2.066 192 R HA 0.175 4.514 4.340 -0.000 0.000 0.232 192 R C 2.374 178.648 176.300 -0.043 0.000 1.131 192 R CA 1.273 57.343 56.100 -0.050 0.000 0.955 192 R CB -1.100 29.170 30.300 -0.049 0.000 0.851 192 R HN 0.566 nan 8.270 nan 0.000 0.432 193 I N 0.446 120.988 120.570 -0.046 0.000 2.163 193 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 193 I C 2.299 178.397 176.117 -0.032 0.000 1.085 193 I CA 1.486 62.765 61.300 -0.035 0.000 1.347 193 I CB -0.544 37.436 38.000 -0.033 0.000 1.044 193 I HN 0.329 nan 8.210 nan 0.000 0.408 194 A N 0.771 123.569 122.820 -0.036 0.000 1.908 194 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 194 A C 2.542 180.106 177.584 -0.032 0.000 1.181 194 A CA 2.044 54.061 52.037 -0.034 0.000 0.627 194 A CB -0.839 18.139 19.000 -0.037 0.000 0.818 194 A HN 0.458 nan 8.150 nan 0.000 0.445 195 A N -0.608 122.191 122.820 -0.035 0.000 1.930 195 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 195 A C 1.965 179.532 177.584 -0.029 0.000 1.175 195 A CA 1.989 54.006 52.037 -0.034 0.000 0.627 195 A CB -0.457 18.518 19.000 -0.041 0.000 0.815 195 A HN 0.572 nan 8.150 nan 0.000 0.443 196 E N -0.798 119.385 120.200 -0.028 0.000 2.106 196 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 196 E C 1.877 178.465 176.600 -0.020 0.000 0.984 196 E CA 1.262 57.648 56.400 -0.024 0.000 0.806 196 E CB -0.156 29.531 29.700 -0.023 0.000 0.750 196 E HN 0.423 nan 8.360 nan 0.000 0.458 197 M N -1.327 118.260 119.600 -0.021 0.000 2.476 197 M HA 0.137 4.617 4.480 -0.000 0.000 0.262 197 M C 1.357 177.645 176.300 -0.020 0.000 1.079 197 M CA 1.395 56.683 55.300 -0.020 0.000 1.104 197 M CB 0.112 32.698 32.600 -0.022 0.000 1.409 197 M HN 0.364 nan 8.290 nan 0.000 0.467 198 G N -0.603 108.184 108.800 -0.021 0.000 2.198 198 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.156 198 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.156 198 G C 0.226 175.114 174.900 -0.019 0.000 1.012 198 G CA -0.100 44.989 45.100 -0.019 0.000 0.692 198 G HN 0.713 nan 8.290 nan 0.000 0.492 199 A N -0.085 122.722 122.820 -0.022 0.000 2.477 199 A HA 0.613 4.933 4.320 -0.000 0.000 0.246 199 A C 1.150 178.725 177.584 -0.015 0.000 1.078 199 A CA 1.051 53.077 52.037 -0.019 0.000 0.770 199 A CB 0.452 19.437 19.000 -0.024 0.000 1.011 199 A HN 0.345 nan 8.150 nan 0.000 0.494 200 Q N 0.649 120.447 119.800 -0.003 0.000 2.376 200 Q HA 0.322 4.662 4.340 -0.000 0.000 0.206 200 Q C -0.321 175.686 176.000 0.013 0.000 0.921 200 Q CA 0.937 56.742 55.803 0.003 0.000 0.911 200 Q CB 0.242 28.991 28.738 0.018 0.000 1.032 200 Q HN 0.773 nan 8.270 nan 0.000 0.510 201 I N 0.542 121.130 120.570 0.030 0.000 2.582 201 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 201 I C -0.961 175.169 176.117 0.021 0.000 1.066 201 I CA -0.978 60.359 61.300 0.061 0.000 1.053 201 I CB 2.195 40.282 38.000 0.146 0.000 1.241 201 I HN -0.116 nan 8.210 nan 0.000 0.421 202 I N 4.931 125.508 120.570 0.012 0.000 2.406 202 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 202 I C -0.251 175.856 176.117 -0.016 0.000 0.999 202 I CA -0.647 60.644 61.300 -0.016 0.000 1.124 202 I CB 1.753 39.733 38.000 -0.033 0.000 1.289 202 I HN 0.572 nan 8.210 nan 0.000 0.441 203 K N 4.300 124.672 120.400 -0.047 0.000 2.235 203 K HA 0.611 4.931 4.320 -0.000 0.000 0.266 203 K C -0.699 175.812 176.600 -0.147 0.000 0.980 203 K CA -0.038 56.197 56.287 -0.086 0.000 0.849 203 K CB 1.805 34.243 32.500 -0.102 0.000 1.098 203 K HN 0.793 nan 8.250 nan 0.000 0.445 204 T N 1.950 116.386 114.554 -0.196 0.000 2.647 204 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 204 T C -1.622 172.809 174.700 -0.449 0.000 1.126 204 T CA -0.506 61.411 62.100 -0.304 0.000 1.040 204 T CB 0.359 69.103 68.868 -0.207 0.000 1.472 204 T HN 0.393 nan 8.240 nan 0.000 0.500 205 Y N 0.403 120.447 120.300 -0.428 0.000 2.419 205 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 205 Y C -0.154 175.629 175.900 -0.195 0.000 1.162 205 Y CA -0.671 57.263 58.100 -0.276 0.000 1.174 205 Y CB 0.788 39.091 38.460 -0.262 0.000 1.228 205 Y HN 0.611 nan 8.280 nan 0.000 0.473 206 Y N 1.397 121.638 120.300 -0.098 0.000 2.480 206 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 206 Y C -0.711 175.156 175.900 -0.057 0.000 1.220 206 Y CA -0.347 57.561 58.100 -0.321 0.000 1.430 206 Y CB 0.493 38.704 38.460 -0.414 0.000 1.311 206 Y HN 0.337 nan 8.280 nan 0.000 0.575 207 V N 6.286 125.608 119.914 -0.987 0.000 2.709 207 V HA 0.170 4.290 4.120 -0.000 0.000 0.308 207 V C 0.492 176.112 176.094 -0.789 0.000 1.062 207 V CA -0.845 61.153 62.300 -0.502 0.000 0.901 207 V CB 1.898 33.721 31.823 -0.001 0.000 1.003 207 V HN 0.850 nan 8.190 nan 0.000 0.425 208 E N 2.674 122.692 120.200 -0.302 0.000 2.097 208 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 208 E C 0.483 177.047 176.600 -0.061 0.000 1.000 208 E CA 1.371 57.707 56.400 -0.106 0.000 0.804 208 E CB -0.025 29.680 29.700 0.007 0.000 0.740 208 E HN 0.775 nan 8.360 nan 0.000 0.454 209 K N -2.335 118.039 120.400 -0.044 0.000 2.468 209 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 209 K C 0.494 177.117 176.600 0.038 0.000 0.932 209 K CA -0.256 56.042 56.287 0.018 0.000 0.794 209 K CB 2.255 34.775 32.500 0.033 0.000 1.241 209 K HN 0.015 nan 8.250 nan 0.000 0.428 210 G N 1.847 110.686 108.800 0.065 0.000 2.176 210 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.232 210 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.232 210 G C 0.369 175.316 174.900 0.078 0.000 0.986 210 G CA 0.167 45.305 45.100 0.063 0.000 0.643 210 G HN 0.648 nan 8.290 nan 0.000 0.522 211 F N 1.904 121.820 119.950 -0.057 0.000 2.154 211 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 211 F C 2.436 178.240 175.800 0.006 0.000 1.087 211 F CA 2.612 60.583 58.000 -0.048 0.000 1.274 211 F CB -0.051 38.898 39.000 -0.086 0.000 1.009 211 F HN 0.443 nan 8.300 nan 0.000 0.485 212 E N -0.141 120.089 120.200 0.050 0.000 2.097 212 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 212 E C 2.253 178.776 176.600 -0.129 0.000 1.000 212 E CA 1.709 58.085 56.400 -0.040 0.000 0.804 212 E CB -0.309 29.410 29.700 0.032 0.000 0.740 212 E HN 0.500 nan 8.360 nan 0.000 0.454 213 R N 0.390 120.833 120.500 -0.095 0.000 2.090 213 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 213 R C 2.485 178.703 176.300 -0.136 0.000 1.110 213 R CA 0.803 56.850 56.100 -0.088 0.000 0.973 213 R CB -0.259 30.017 30.300 -0.040 0.000 0.869 213 R HN 0.165 nan 8.270 nan 0.000 0.440 214 I N 0.173 120.625 120.570 -0.197 0.000 2.118 214 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 214 I C 2.159 178.093 176.117 -0.306 0.000 1.070 214 I CA 1.428 62.581 61.300 -0.245 0.000 1.327 214 I CB -0.450 37.356 38.000 -0.325 0.000 1.034 214 I HN -0.009 nan 8.210 nan 0.000 0.405 215 V N 1.010 120.656 119.914 -0.447 0.000 2.261 215 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 215 V C 2.718 178.696 176.094 -0.193 0.000 1.047 215 V CA 2.135 64.235 62.300 -0.334 0.000 1.015 215 V CB -1.022 30.596 31.823 -0.341 0.000 0.642 215 V HN 0.525 nan 8.190 nan 0.000 0.446 216 A N 0.309 123.034 122.820 -0.159 0.000 1.933 216 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 216 A C 2.252 179.781 177.584 -0.091 0.000 1.175 216 A CA 1.812 53.786 52.037 -0.105 0.000 0.628 216 A CB -0.974 17.977 19.000 -0.081 0.000 0.814 216 A HN 0.574 nan 8.150 nan 0.000 0.444 217 G N -2.044 106.699 108.800 -0.094 0.000 2.920 217 G HA2 0.176 4.136 3.960 -0.000 0.000 0.208 217 G HA3 0.176 4.136 3.960 -0.000 0.000 0.208 217 G C 0.401 175.256 174.900 -0.075 0.000 1.159 217 G CA 0.701 45.757 45.100 -0.074 0.000 0.784 217 G HN 0.511 nan 8.290 nan 0.000 0.535 218 C N 1.692 120.937 119.300 -0.093 0.000 2.281 218 C HA 0.607 5.067 4.460 -0.000 0.000 0.325 218 C C -1.361 173.579 174.990 -0.084 0.000 1.282 218 C CA -2.105 56.861 59.018 -0.087 0.000 1.640 218 C CB 1.528 29.206 27.740 -0.104 0.000 2.288 218 C HN 0.185 nan 8.230 nan 0.000 0.507 219 P HA 0.058 nan 4.420 nan 0.000 0.245 219 P C 0.028 177.283 177.300 -0.074 0.000 1.212 219 P CA 0.766 63.826 63.100 -0.066 0.000 0.774 219 P CB -0.236 31.433 31.700 -0.051 0.000 0.999 220 V N -5.978 113.887 119.914 -0.083 0.000 3.141 220 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 220 V C -3.126 172.895 176.094 -0.122 0.000 1.157 220 V CA -3.380 58.862 62.300 -0.096 0.000 1.041 220 V CB 1.362 33.144 31.823 -0.068 0.000 1.071 220 V HN -0.381 nan 8.190 nan 0.000 0.441 221 P HA 0.339 nan 4.420 nan 0.000 0.265 221 P C -0.677 176.571 177.300 -0.087 0.000 1.193 221 P CA 0.406 63.371 63.100 -0.225 0.000 0.765 221 P CB 0.229 31.614 31.700 -0.525 0.000 0.823 222 I N 2.894 123.433 120.570 -0.052 0.000 2.404 222 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 222 I C -0.234 175.932 176.117 0.082 0.000 0.992 222 I CA -0.904 60.401 61.300 0.008 0.000 1.149 222 I CB 1.885 39.868 38.000 -0.028 0.000 1.315 222 I HN -0.018 nan 8.210 nan 0.000 0.446 223 V N 6.718 126.682 119.914 0.084 0.000 2.628 223 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 223 V C -0.107 175.999 176.094 0.020 0.000 1.045 223 V CA -0.662 61.684 62.300 0.076 0.000 0.905 223 V CB 2.297 34.165 31.823 0.075 0.000 0.997 223 V HN 0.566 nan 8.190 nan 0.000 0.436 224 I N 2.054 122.626 120.570 0.004 0.000 2.437 224 I HA 0.921 5.091 4.170 -0.000 0.000 0.298 224 I C 0.277 176.327 176.117 -0.110 0.000 0.984 224 I CA -0.378 60.888 61.300 -0.057 0.000 1.214 224 I CB 1.618 39.589 38.000 -0.047 0.000 1.365 224 I HN 0.596 nan 8.210 nan 0.000 0.469 225 A N 3.903 126.590 122.820 -0.222 0.000 2.302 225 A HA 0.599 4.919 4.320 -0.000 0.000 0.285 225 A C 1.244 178.811 177.584 -0.028 0.000 1.105 225 A CA -0.015 51.912 52.037 -0.183 0.000 0.816 225 A CB 0.658 19.404 19.000 -0.425 0.000 1.067 225 A HN 1.059 nan 8.150 nan 0.000 0.489 226 G N 0.679 109.500 108.800 0.034 0.000 2.408 226 G HA2 0.394 4.354 3.960 -0.000 0.000 0.217 226 G HA3 0.394 4.354 3.960 -0.000 0.000 0.217 226 G C 1.169 176.143 174.900 0.124 0.000 1.150 226 G CA 0.978 46.110 45.100 0.054 0.000 0.776 226 G HN 2.312 nan 8.290 nan 0.000 0.542 227 G N 0.091 109.026 108.800 0.225 0.000 2.750 227 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.228 227 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.228 227 G C 0.150 175.128 174.900 0.130 0.000 1.367 227 G CA 0.060 45.309 45.100 0.248 0.000 0.871 227 G HN 1.093 nan 8.290 nan 0.000 0.560 228 K N -0.141 120.316 120.400 0.095 0.000 2.397 228 K HA 0.431 4.751 4.320 -0.000 0.000 0.265 228 K C 0.497 177.104 176.600 0.010 0.000 0.982 228 K CA 0.249 56.566 56.287 0.050 0.000 0.931 228 K CB 0.442 32.967 32.500 0.041 0.000 0.943 228 K HN 0.597 nan 8.250 nan 0.000 0.501 229 K N 2.149 122.539 120.400 -0.017 0.000 2.472 229 K HA 0.057 4.377 4.320 -0.000 0.000 0.280 229 K C -0.998 175.587 176.600 -0.025 0.000 1.028 229 K CA 0.478 56.739 56.287 -0.042 0.000 1.045 229 K CB -0.023 32.448 32.500 -0.049 0.000 0.902 229 K HN 0.605 nan 8.250 nan 0.000 0.478 230 L N 6.055 127.257 121.223 -0.035 0.000 2.301 230 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 230 L C -2.089 174.758 176.870 -0.037 0.000 1.016 230 L CA -2.850 51.972 54.840 -0.030 0.000 0.821 230 L CB 1.936 43.977 42.059 -0.031 0.000 1.346 230 L HN 0.571 nan 8.230 nan 0.000 0.429 231 P HA 0.033 nan 4.420 nan 0.000 0.265 231 P C -0.106 177.159 177.300 -0.059 0.000 1.193 231 P CA 0.031 63.114 63.100 -0.028 0.000 0.765 231 P CB 0.663 32.343 31.700 -0.034 0.000 0.823 232 E N 2.131 122.302 120.200 -0.048 0.000 2.108 232 E HA -0.261 4.089 4.350 -0.000 0.000 0.203 232 E C 1.880 178.413 176.600 -0.110 0.000 1.022 232 E CA 1.576 57.896 56.400 -0.134 0.000 0.823 232 E CB -0.333 29.164 29.700 -0.339 0.000 0.744 232 E HN 0.384 nan 8.360 nan 0.000 0.456 233 R N 0.408 120.806 120.500 -0.171 0.000 2.115 233 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 233 R C 1.795 177.968 176.300 -0.213 0.000 1.111 233 R CA 1.340 57.223 56.100 -0.361 0.000 0.976 233 R CB 0.039 29.783 30.300 -0.926 0.000 0.870 233 R HN 0.247 nan 8.270 nan 0.000 0.445 234 E N -0.457 119.648 120.200 -0.159 0.000 2.158 234 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 234 E C 1.840 178.389 176.600 -0.085 0.000 0.982 234 E CA 0.824 57.159 56.400 -0.108 0.000 0.823 234 E CB 0.054 29.707 29.700 -0.078 0.000 0.766 234 E HN 0.395 nan 8.360 nan 0.000 0.468 235 A N 1.156 123.924 122.820 -0.086 0.000 1.898 235 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 235 A C 2.144 179.681 177.584 -0.078 0.000 1.181 235 A CA 0.961 52.951 52.037 -0.079 0.000 0.620 235 A CB -0.569 18.380 19.000 -0.085 0.000 0.819 235 A HN 0.135 nan 8.150 nan 0.000 0.442 236 L N -0.776 120.406 121.223 -0.068 0.000 2.131 236 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 236 L C 2.667 179.536 176.870 -0.002 0.000 1.092 236 L CA 1.115 55.941 54.840 -0.025 0.000 0.759 236 L CB -0.529 41.536 42.059 0.010 0.000 0.903 236 L HN 0.366 nan 8.230 nan 0.000 0.435 237 E N 0.142 120.316 120.200 -0.043 0.000 2.051 237 E HA -0.278 4.072 4.350 -0.000 0.000 0.192 237 E C 2.145 178.713 176.600 -0.053 0.000 0.991 237 E CA 1.490 57.874 56.400 -0.027 0.000 0.799 237 E CB -0.195 29.463 29.700 -0.069 0.000 0.748 237 E HN 0.437 nan 8.360 nan 0.000 0.449 238 M N 0.137 119.650 119.600 -0.144 0.000 2.082 238 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 238 M C 2.452 178.513 176.300 -0.399 0.000 1.069 238 M CA 1.662 56.758 55.300 -0.340 0.000 1.102 238 M CB -0.231 32.233 32.600 -0.226 0.000 1.336 238 M HN 0.189 nan 8.290 nan 0.000 0.404 239 C N -0.490 118.690 119.300 -0.200 0.000 2.413 239 C HA -0.233 4.227 4.460 -0.000 0.000 0.277 239 C C 2.258 177.160 174.990 -0.147 0.000 1.228 239 C CA 1.176 60.095 59.018 -0.164 0.000 1.731 239 C CB -1.677 26.019 27.740 -0.074 0.000 2.042 239 C HN 0.897 nan 8.230 nan 0.000 0.468 240 W N 1.187 122.374 121.300 -0.188 0.000 2.318 240 W HA -0.216 4.444 4.660 -0.000 0.000 0.313 240 W C 2.565 178.987 176.519 -0.161 0.000 1.221 240 W CA 1.810 59.073 57.345 -0.136 0.000 1.266 240 W CB -0.363 29.040 29.460 -0.095 0.000 1.150 240 W HN 0.314 nan 8.180 nan 0.000 0.496 241 Q N 0.099 119.900 119.800 0.002 0.000 2.050 241 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 241 Q C 2.377 178.178 176.000 -0.331 0.000 0.980 241 Q CA 2.051 57.769 55.803 -0.142 0.000 0.840 241 Q CB -1.464 27.138 28.738 -0.227 0.000 0.898 241 Q HN 0.451 nan 8.270 nan 0.000 0.424 242 A N 1.165 123.669 122.820 -0.526 0.000 1.877 242 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 242 A C 2.088 179.599 177.584 -0.121 0.000 1.186 242 A CA 1.309 53.116 52.037 -0.383 0.000 0.620 242 A CB -0.529 18.187 19.000 -0.472 0.000 0.822 242 A HN 0.258 nan 8.150 nan 0.000 0.443 243 I N 0.448 120.878 120.570 -0.235 0.000 2.163 243 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 243 I C 2.162 178.106 176.117 -0.287 0.000 1.085 243 I CA 2.193 63.355 61.300 -0.230 0.000 1.347 243 I CB -1.579 36.247 38.000 -0.290 0.000 1.044 243 I HN 0.445 nan 8.210 nan 0.000 0.408 244 D N 0.512 120.599 120.400 -0.522 0.000 2.178 244 D HA -0.216 4.424 4.640 -0.000 0.000 0.201 244 D C 1.936 178.103 176.300 -0.222 0.000 0.980 244 D CA 1.127 54.792 54.000 -0.558 0.000 0.842 244 D CB 0.069 40.199 40.800 -1.117 0.000 0.948 244 D HN 0.389 nan 8.370 nan 0.000 0.472 245 Q N -1.433 118.328 119.800 -0.066 0.000 2.320 245 Q HA 0.277 4.617 4.340 -0.000 0.000 0.201 245 Q C 0.966 177.027 176.000 0.101 0.000 0.910 245 Q CA 0.405 56.271 55.803 0.105 0.000 0.946 245 Q CB 0.944 29.886 28.738 0.340 0.000 1.062 245 Q HN 0.380 nan 8.270 nan 0.000 0.503 246 G N 0.126 108.948 108.800 0.037 0.000 2.184 246 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.206 246 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.206 246 G C 0.268 175.183 174.900 0.024 0.000 0.995 246 G CA -0.274 44.824 45.100 -0.003 0.000 0.651 246 G HN 0.486 nan 8.290 nan 0.000 0.511 247 A N 0.391 123.300 122.820 0.149 0.000 2.520 247 A HA 0.602 4.921 4.320 -0.000 0.000 0.235 247 A C 1.436 179.041 177.584 0.034 0.000 1.065 247 A CA 1.374 53.499 52.037 0.146 0.000 0.764 247 A CB 0.366 19.500 19.000 0.224 0.000 1.002 247 A HN 0.976 nan 8.150 nan 0.000 0.502 248 S N 0.370 116.094 115.700 0.041 0.000 2.575 248 S HA 0.454 4.924 4.470 -0.000 0.000 0.215 248 S C 0.722 175.417 174.600 0.157 0.000 0.966 248 S CA 0.539 58.768 58.200 0.049 0.000 0.911 248 S CB -0.154 63.015 63.200 -0.052 0.000 0.780 248 S HN 1.604 nan 8.310 nan 0.000 0.514 249 G N 0.574 109.429 108.800 0.091 0.000 2.313 249 G HA2 0.410 4.370 3.960 -0.000 0.000 0.296 249 G HA3 0.410 4.370 3.960 -0.000 0.000 0.296 249 G C -1.605 173.291 174.900 -0.007 0.000 1.356 249 G CA -0.161 44.956 45.100 0.028 0.000 0.833 249 G HN 0.562 nan 8.290 nan 0.000 0.552 250 V N -2.198 117.689 119.914 -0.045 0.000 2.914 250 V HA 0.895 5.014 4.120 -0.000 0.000 0.314 250 V C -1.512 174.565 176.094 -0.028 0.000 1.084 250 V CA -0.766 61.508 62.300 -0.043 0.000 0.963 250 V CB 2.298 34.084 31.823 -0.063 0.000 1.025 250 V HN 0.853 nan 8.190 nan 0.000 0.432 251 D N 4.015 124.403 120.400 -0.020 0.000 2.404 251 D HA 0.425 5.065 4.640 -0.000 0.000 0.267 251 D C -0.541 175.781 176.300 0.037 0.000 1.194 251 D CA -0.254 53.751 54.000 0.008 0.000 0.910 251 D CB 1.079 41.872 40.800 -0.011 0.000 1.090 251 D HN 0.710 nan 8.370 nan 0.000 0.511 252 M N 1.541 121.173 119.600 0.053 0.000 2.274 252 M HA 0.488 4.968 4.480 -0.000 0.000 0.344 252 M C 1.138 177.519 176.300 0.135 0.000 1.161 252 M CA -0.064 55.270 55.300 0.057 0.000 1.126 252 M CB 1.965 34.570 32.600 0.009 0.000 1.522 252 M HN 0.431 nan 8.290 nan 0.000 0.461 253 G N 1.230 110.091 108.800 0.102 0.000 2.446 253 G HA2 0.152 4.112 3.960 -0.000 0.000 0.200 253 G HA3 0.152 4.112 3.960 -0.000 0.000 0.200 253 G C 1.129 175.547 174.900 -0.803 0.000 1.707 253 G CA -0.180 44.996 45.100 0.126 0.000 0.697 253 G HN 0.655 nan 8.290 nan 0.000 0.675 254 R N 0.714 120.732 120.500 -0.803 0.000 2.094 254 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 254 R C 2.146 178.074 176.300 -0.621 0.000 1.137 254 R CA 1.474 56.982 56.100 -0.987 0.000 0.943 254 R CB -0.414 29.678 30.300 -0.346 0.000 0.850 254 R HN 0.230 nan 8.270 nan 0.000 0.433 255 N N 0.487 118.996 118.700 -0.318 0.000 2.513 255 N HA -0.130 4.610 4.740 -0.000 0.000 0.187 255 N C 1.571 176.977 175.510 -0.174 0.000 1.056 255 N CA 1.119 54.054 53.050 -0.192 0.000 0.907 255 N CB 0.072 38.492 38.487 -0.112 0.000 0.954 255 N HN 0.343 nan 8.380 nan 0.000 0.445 256 I N -0.710 119.728 120.570 -0.219 0.000 3.132 256 I HA -0.070 4.099 4.170 -0.000 0.000 0.255 256 I C 1.574 177.658 176.117 -0.055 0.000 1.118 256 I CA 0.181 61.428 61.300 -0.088 0.000 1.463 256 I CB -0.178 37.831 38.000 0.016 0.000 1.356 256 I HN -0.074 nan 8.210 nan 0.000 0.463 257 F N 0.675 120.629 119.950 0.007 0.000 2.661 257 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 257 F C 1.937 177.716 175.800 -0.034 0.000 1.137 257 F CA 0.533 58.518 58.000 -0.025 0.000 1.454 257 F CB -1.009 37.968 39.000 -0.040 0.000 1.103 257 F HN 0.017 nan 8.300 nan 0.000 0.577 258 Q N 0.555 120.292 119.800 -0.104 0.000 2.319 258 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 258 Q C 0.853 176.836 176.000 -0.028 0.000 0.896 258 Q CA -0.034 55.756 55.803 -0.022 0.000 0.942 258 Q CB 0.303 28.986 28.738 -0.091 0.000 1.083 258 Q HN 0.418 nan 8.270 nan 0.000 0.510 259 S N 0.137 115.819 115.700 -0.030 0.000 2.603 259 S HA 0.001 4.470 4.470 -0.000 0.000 0.268 259 S C 0.609 175.204 174.600 -0.009 0.000 1.317 259 S CA -0.508 57.695 58.200 0.006 0.000 1.012 259 S CB 0.826 64.047 63.200 0.036 0.000 0.926 259 S HN 0.101 nan 8.310 nan 0.000 0.539 260 D N 0.612 120.993 120.400 -0.032 0.000 2.277 260 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 260 D C 0.058 176.018 176.300 -0.565 0.000 0.962 260 D CA 1.044 54.881 54.000 -0.273 0.000 0.865 260 D CB -0.054 40.561 40.800 -0.310 0.000 0.939 260 D HN 0.621 nan 8.370 nan 0.000 0.510 261 H N -0.354 118.782 119.070 0.111 0.000 2.380 261 H HA 0.160 4.716 4.556 -0.000 0.000 0.231 261 H C -1.704 173.700 175.328 0.126 0.000 1.415 261 H CA -1.268 54.830 56.048 0.083 0.000 1.433 261 H CB 1.688 31.451 29.762 0.001 0.000 1.544 261 H HN 0.033 nan 8.280 nan 0.000 0.503 262 P HA -0.146 nan 4.420 nan 0.000 0.215 262 P C 1.700 179.041 177.300 0.068 0.000 1.157 262 P CA 0.643 63.795 63.100 0.087 0.000 0.863 262 P CB 0.501 32.234 31.700 0.055 0.000 0.787 263 V N 0.846 120.770 119.914 0.017 0.000 2.332 263 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 263 V C 2.853 178.900 176.094 -0.078 0.000 1.055 263 V CA 2.325 64.556 62.300 -0.114 0.000 1.038 263 V CB -1.761 29.946 31.823 -0.194 0.000 0.651 263 V HN 0.121 nan 8.190 nan 0.000 0.450 264 A N -0.586 122.259 122.820 0.041 0.000 1.873 264 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 264 A C 2.158 179.892 177.584 0.249 0.000 1.186 264 A CA 2.251 54.346 52.037 0.095 0.000 0.616 264 A CB -0.565 18.438 19.000 0.005 0.000 0.823 264 A HN 0.455 nan 8.150 nan 0.000 0.442 265 M N -0.294 119.493 119.600 0.311 0.000 2.149 265 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 265 M C 2.037 178.378 176.300 0.068 0.000 1.064 265 M CA 1.804 57.182 55.300 0.130 0.000 1.102 265 M CB -0.676 31.941 32.600 0.029 0.000 1.369 265 M HN 0.444 nan 8.290 nan 0.000 0.408 266 M N -0.825 118.812 119.600 0.063 0.000 2.132 266 M HA -0.216 4.263 4.480 -0.000 0.000 0.263 266 M C 2.014 178.355 176.300 0.069 0.000 1.065 266 M CA 1.648 56.984 55.300 0.061 0.000 1.122 266 M CB -0.470 32.173 32.600 0.072 0.000 1.365 266 M HN 0.178 nan 8.290 nan 0.000 0.411 267 K N 0.523 120.950 120.400 0.046 0.000 2.103 267 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 267 K C 2.120 178.780 176.600 0.100 0.000 1.048 267 K CA 1.468 57.797 56.287 0.069 0.000 0.930 267 K CB -0.324 32.193 32.500 0.029 0.000 0.716 267 K HN 0.294 nan 8.250 nan 0.000 0.444 268 A N 1.066 123.948 122.820 0.102 0.000 1.877 268 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 268 A C 2.401 180.036 177.584 0.085 0.000 1.186 268 A CA 1.539 53.639 52.037 0.105 0.000 0.620 268 A CB -0.745 18.322 19.000 0.112 0.000 0.822 268 A HN 0.075 nan 8.150 nan 0.000 0.443 269 V N 0.100 120.048 119.914 0.058 0.000 2.343 269 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 269 V C 2.670 178.785 176.094 0.034 0.000 1.051 269 V CA 2.186 64.505 62.300 0.032 0.000 1.036 269 V CB -0.885 30.947 31.823 0.015 0.000 0.654 269 V HN 0.611 nan 8.190 nan 0.000 0.451 270 Q N -0.356 119.490 119.800 0.076 0.000 2.096 270 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 270 Q C 2.462 178.524 176.000 0.102 0.000 0.982 270 Q CA 1.853 57.721 55.803 0.108 0.000 0.850 270 Q CB -0.397 28.451 28.738 0.182 0.000 0.901 270 Q HN 0.686 nan 8.270 nan 0.000 0.422 271 A N 0.414 123.338 122.820 0.174 0.000 1.902 271 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 271 A C 2.347 180.026 177.584 0.160 0.000 1.181 271 A CA 1.465 53.647 52.037 0.243 0.000 0.623 271 A CB -0.721 18.405 19.000 0.210 0.000 0.818 271 A HN 0.216 nan 8.150 nan 0.000 0.443 272 V N -0.620 119.361 119.914 0.113 0.000 2.343 272 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 272 V C 2.515 178.602 176.094 -0.012 0.000 1.051 272 V CA 2.052 64.415 62.300 0.104 0.000 1.036 272 V CB -0.652 31.235 31.823 0.107 0.000 0.654 272 V HN 0.374 nan 8.190 nan 0.000 0.451 273 V N -1.050 118.805 119.914 -0.099 0.000 2.379 273 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 273 V C 2.249 178.143 176.094 -0.333 0.000 1.035 273 V CA 1.648 63.799 62.300 -0.249 0.000 1.035 273 V CB -0.619 30.994 31.823 -0.350 0.000 0.673 273 V HN 0.588 nan 8.190 nan 0.000 0.457 274 H N -1.409 117.535 119.070 -0.209 0.000 2.553 274 H HA 0.179 4.735 4.556 -0.000 0.000 0.276 274 H C 1.252 176.373 175.328 -0.344 0.000 0.979 274 H CA 0.910 56.743 56.048 -0.359 0.000 1.268 274 H CB 0.368 29.765 29.762 -0.608 0.000 1.450 274 H HN 0.485 nan 8.280 nan 0.000 0.527 275 H N 0.219 119.373 119.070 0.140 0.000 2.581 275 H HA 0.149 4.705 4.556 -0.000 0.000 0.275 275 H C 0.335 175.714 175.328 0.086 0.000 1.126 275 H CA -0.347 55.763 56.048 0.104 0.000 1.097 275 H CB 0.422 30.244 29.762 0.099 0.000 1.626 275 H HN 0.164 nan 8.280 nan 0.000 0.565 276 N N 1.391 120.178 118.700 0.146 0.000 2.708 276 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 276 N C -0.082 175.551 175.510 0.206 0.000 1.123 276 N CA 0.735 53.869 53.050 0.139 0.000 0.739 276 N CB -0.529 38.027 38.487 0.115 0.000 1.113 276 N HN 0.449 nan 8.380 nan 0.000 0.561 277 E N 0.756 121.085 120.200 0.215 0.000 2.437 277 E HA 0.036 4.386 4.350 -0.000 0.000 0.263 277 E C 0.949 177.719 176.600 0.283 0.000 1.030 277 E CA 0.318 56.842 56.400 0.207 0.000 0.934 277 E CB 0.470 30.276 29.700 0.176 0.000 0.943 277 E HN 0.389 nan 8.360 nan 0.000 0.444 278 T N -1.214 113.434 114.554 0.158 0.000 2.868 278 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 278 T C 1.338 175.992 174.700 -0.077 0.000 1.028 278 T CA -0.216 61.865 62.100 -0.032 0.000 1.059 278 T CB 1.306 70.093 68.868 -0.136 0.000 0.991 278 T HN 0.384 nan 8.240 nan 0.000 0.531 279 A N 1.541 124.161 122.820 -0.334 0.000 1.917 279 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 279 A C 2.042 179.594 177.584 -0.053 0.000 1.182 279 A CA 1.996 53.938 52.037 -0.158 0.000 0.633 279 A CB -1.037 17.799 19.000 -0.273 0.000 0.819 279 A HN 0.923 nan 8.150 nan 0.000 0.448 280 D N -0.699 119.646 120.400 -0.092 0.000 2.084 280 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 280 D C 2.220 178.560 176.300 0.067 0.000 0.985 280 D CA 0.976 54.974 54.000 -0.004 0.000 0.826 280 D CB -0.379 40.394 40.800 -0.046 0.000 0.978 280 D HN 0.246 nan 8.370 nan 0.000 0.456 281 R N 0.867 121.388 120.500 0.034 0.000 2.091 281 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 281 R C 2.215 178.563 176.300 0.079 0.000 1.136 281 R CA 1.124 57.255 56.100 0.052 0.000 0.959 281 R CB -0.857 29.471 30.300 0.045 0.000 0.856 281 R HN 0.157 nan 8.270 nan 0.000 0.437 282 A N 0.346 123.225 122.820 0.098 0.000 1.883 282 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 282 A C 2.099 179.778 177.584 0.158 0.000 1.186 282 A CA 1.442 53.552 52.037 0.122 0.000 0.624 282 A CB -0.838 18.237 19.000 0.125 0.000 0.822 282 A HN 0.412 nan 8.150 nan 0.000 0.444 283 Y N 0.743 121.072 120.300 0.048 0.000 2.274 283 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 283 Y C 2.218 178.194 175.900 0.127 0.000 1.145 283 Y CA 2.060 60.214 58.100 0.090 0.000 1.203 283 Y CB -0.228 38.255 38.460 0.037 0.000 0.984 283 Y HN 0.506 nan 8.280 nan 0.000 0.533 284 E N -0.373 119.864 120.200 0.062 0.000 2.072 284 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 284 E C 2.214 178.773 176.600 -0.069 0.000 0.985 284 E CA 0.863 57.242 56.400 -0.035 0.000 0.801 284 E CB -0.293 29.416 29.700 0.014 0.000 0.750 284 E HN 0.340 nan 8.360 nan 0.000 0.452 285 L N 0.675 121.894 121.223 -0.008 0.000 2.013 285 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 285 L C 2.349 179.201 176.870 -0.030 0.000 1.073 285 L CA 1.922 56.759 54.840 -0.006 0.000 0.753 285 L CB -0.663 41.423 42.059 0.044 0.000 0.890 285 L HN 0.258 nan 8.230 nan 0.000 0.432 286 Y N 0.594 120.804 120.300 -0.149 0.000 2.128 286 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 286 Y C 2.527 178.258 175.900 -0.282 0.000 1.154 286 Y CA 1.901 59.881 58.100 -0.199 0.000 1.149 286 Y CB -0.554 37.773 38.460 -0.223 0.000 0.976 286 Y HN 0.141 nan 8.280 nan 0.000 0.505 287 L N 0.036 120.953 121.223 -0.510 0.000 2.131 287 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 287 L C 2.363 178.989 176.870 -0.406 0.000 1.092 287 L CA 1.519 56.020 54.840 -0.565 0.000 0.759 287 L CB -0.772 41.042 42.059 -0.408 0.000 0.903 287 L HN 0.358 nan 8.230 nan 0.000 0.435 288 S N -1.564 113.970 115.700 -0.278 0.000 2.660 288 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 288 S C 0.365 174.836 174.600 -0.215 0.000 0.966 288 S CA 0.215 58.293 58.200 -0.203 0.000 0.940 288 S CB -0.213 62.911 63.200 -0.126 0.000 0.773 288 S HN 0.404 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.013 120.200 -0.311 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.221 56.400 -0.298 0.000 0.976 289 E CB 0.000 29.584 29.700 -0.193 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440