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 3gnd_1_R 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 0.001 0.000 0.244 10 G C 0.000 174.899 174.900 -0.002 0.000 0.946 10 G CA 0.000 45.108 45.100 0.013 0.000 0.502 11 K N 0.486 120.895 120.400 0.015 0.000 2.318 11 K HA 0.540 4.860 4.320 0.001 0.000 0.249 11 K C -1.775 174.805 176.600 -0.033 0.000 0.942 11 K CA -0.947 55.309 56.287 -0.052 0.000 0.808 11 K CB 2.500 34.971 32.500 -0.049 0.000 1.189 11 K HN 0.050 nan 8.250 nan 0.000 0.428 12 D N 2.054 122.367 120.400 -0.146 0.000 2.454 12 D HA 0.222 4.863 4.640 0.001 0.000 0.247 12 D C -0.559 175.655 176.300 -0.143 0.000 1.129 12 D CA -0.507 53.458 54.000 -0.059 0.000 0.877 12 D CB 0.366 41.142 40.800 -0.039 0.000 1.082 12 D HN 0.347 nan 8.370 nan 0.000 0.537 13 F N 1.873 121.824 119.950 0.002 0.000 2.773 13 F HA 0.235 4.763 4.527 0.001 0.000 0.304 13 F C 1.449 177.251 175.800 0.003 0.000 1.129 13 F CA -0.322 57.679 58.000 0.002 0.000 1.378 13 F CB -0.113 38.888 39.000 0.001 0.000 1.095 13 F HN 0.301 nan 8.300 nan 0.000 0.565 14 R N 1.275 121.853 120.500 0.131 0.000 2.955 14 R HA -0.239 4.102 4.340 0.001 0.000 0.239 14 R C 1.094 177.450 176.300 0.093 0.000 0.848 14 R CA 0.736 56.887 56.100 0.085 0.000 0.586 14 R CB -1.232 29.095 30.300 0.046 0.000 1.098 14 R HN 0.437 nan 8.270 nan 0.000 0.499 15 T N -2.847 111.768 114.554 0.101 0.000 3.160 15 T HA -0.070 4.281 4.350 0.001 0.000 0.257 15 T C 0.934 175.660 174.700 0.042 0.000 1.147 15 T CA 0.824 62.965 62.100 0.069 0.000 1.064 15 T CB 0.004 68.900 68.868 0.046 0.000 0.949 15 T HN 0.575 nan 8.240 nan 0.000 0.526 16 D N 0.103 120.527 120.400 0.040 0.000 2.340 16 D HA 0.048 4.688 4.640 0.001 0.000 0.220 16 D C 0.861 177.177 176.300 0.027 0.000 1.039 16 D CA 0.113 54.130 54.000 0.028 0.000 0.866 16 D CB -0.120 40.695 40.800 0.025 0.000 0.913 16 D HN 0.547 nan 8.370 nan 0.000 0.523 17 Q N 0.877 120.696 119.800 0.032 0.000 2.490 17 Q HA 0.338 4.678 4.340 0.001 0.000 0.255 17 Q C -2.686 173.333 176.000 0.032 0.000 0.997 17 Q CA -1.960 53.861 55.803 0.029 0.000 0.709 17 Q CB 1.507 30.262 28.738 0.028 0.000 1.255 17 Q HN -0.062 nan 8.270 nan 0.000 0.486 18 P HA -0.043 nan 4.420 nan 0.000 0.269 18 P C -1.055 176.263 177.300 0.029 0.000 1.209 18 P CA -0.207 62.910 63.100 0.028 0.000 0.776 18 P CB 0.561 32.274 31.700 0.022 0.000 0.876 19 Q N 2.186 122.005 119.800 0.032 0.000 2.332 19 Q HA 0.133 4.474 4.340 0.001 0.000 0.263 19 Q C -0.735 175.283 176.000 0.030 0.000 0.979 19 Q CA 0.243 56.066 55.803 0.033 0.000 0.885 19 Q CB 0.385 29.144 28.738 0.036 0.000 1.218 19 Q HN 0.297 nan 8.270 nan 0.000 0.405 20 K N 3.069 123.488 120.400 0.032 0.000 2.371 20 K HA 0.371 4.691 4.320 0.001 0.000 0.251 20 K C -1.104 175.518 176.600 0.038 0.000 0.934 20 K CA -0.982 55.324 56.287 0.031 0.000 0.798 20 K CB 1.381 33.898 32.500 0.028 0.000 1.204 20 K HN 0.615 nan 8.250 nan 0.000 0.427 21 N N 2.139 120.863 118.700 0.040 0.000 2.513 21 N HA 0.161 4.901 4.740 0.001 0.000 0.268 21 N C -0.316 175.226 175.510 0.053 0.000 1.180 21 N CA 0.048 53.128 53.050 0.050 0.000 0.948 21 N CB 0.505 39.021 38.487 0.048 0.000 1.083 21 N HN 0.410 nan 8.380 nan 0.000 0.455 22 I N 3.377 123.987 120.570 0.066 0.000 2.396 22 I HA 0.163 4.333 4.170 0.001 0.000 0.289 22 I C -1.579 174.589 176.117 0.086 0.000 1.056 22 I CA -1.585 59.757 61.300 0.069 0.000 1.365 22 I CB 0.474 38.519 38.000 0.075 0.000 1.407 22 I HN 0.243 nan 8.210 nan 0.000 0.509 23 P HA 0.093 nan 4.420 nan 0.000 0.271 23 P C -0.873 176.502 177.300 0.125 0.000 1.216 23 P CA -0.171 62.978 63.100 0.083 0.000 0.776 23 P CB 0.370 32.095 31.700 0.041 0.000 0.881 24 F N 2.272 122.207 119.950 -0.024 0.000 2.361 24 F HA 0.242 4.769 4.527 0.001 0.000 0.364 24 F C 1.367 177.139 175.800 -0.047 0.000 1.120 24 F CA -0.211 57.764 58.000 -0.041 0.000 1.102 24 F CB 0.911 39.878 39.000 -0.055 0.000 1.183 24 F HN 0.336 nan 8.300 nan 0.000 0.476 25 T N 2.970 117.294 114.554 -0.384 0.000 3.065 25 T HA 0.102 4.452 4.350 0.001 0.000 0.252 25 T C 0.648 175.163 174.700 -0.309 0.000 1.099 25 T CA -0.182 61.765 62.100 -0.256 0.000 1.063 25 T CB -0.258 68.496 68.868 -0.190 0.000 0.948 25 T HN 0.379 nan 8.240 nan 0.000 0.506 26 L N 3.039 123.936 121.223 -0.543 0.000 2.628 26 L HA 0.188 4.529 4.340 0.001 0.000 0.274 26 L C 0.580 177.317 176.870 -0.222 0.000 1.209 26 L CA -0.081 54.517 54.840 -0.404 0.000 0.930 26 L CB -0.163 41.619 42.059 -0.462 0.000 1.183 26 L HN 0.213 nan 8.230 nan 0.000 0.492 27 K N 5.267 125.532 120.400 -0.225 0.000 2.401 27 K HA 0.007 4.328 4.320 0.001 0.000 0.267 27 K C 1.093 177.623 176.600 -0.116 0.000 1.140 27 K CA 0.998 57.189 56.287 -0.160 0.000 1.199 27 K CB -0.460 31.934 32.500 -0.176 0.000 0.822 27 K HN 1.047 nan 8.250 nan 0.000 0.488 28 G N 3.102 111.863 108.800 -0.066 0.000 2.168 28 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 28 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 28 G C 0.328 175.225 174.900 -0.006 0.000 0.997 28 G CA 0.232 45.309 45.100 -0.038 0.000 0.708 28 G HN 0.689 nan 8.290 nan 0.000 0.520 29 C N 0.369 119.694 119.300 0.041 0.000 2.849 29 C HA 0.598 5.059 4.460 0.001 0.000 0.271 29 C C 2.140 177.240 174.990 0.185 0.000 1.519 29 C CA 0.006 59.090 59.018 0.110 0.000 1.783 29 C CB -0.167 27.694 27.740 0.202 0.000 2.869 29 C HN 0.769 nan 8.230 nan 0.000 0.527 30 G N 0.313 109.195 108.800 0.136 0.000 3.088 30 G HA2 0.376 4.336 3.960 0.001 0.000 0.212 30 G HA3 0.376 4.336 3.960 0.001 0.000 0.212 30 G C 0.791 175.718 174.900 0.044 0.000 1.173 30 G CA 0.885 46.072 45.100 0.145 0.000 0.779 30 G HN 0.626 nan 8.290 nan 0.000 0.540 31 A N 0.314 123.138 122.820 0.006 0.000 2.806 31 A HA 0.670 4.991 4.320 0.001 0.000 0.266 31 A C -0.130 177.433 177.584 -0.035 0.000 0.926 31 A CA -0.379 51.650 52.037 -0.014 0.000 1.068 31 A CB 0.099 19.096 19.000 -0.004 0.000 1.189 31 A HN 0.187 nan 8.150 nan 0.000 0.481 32 L N -0.527 120.651 121.223 -0.075 0.000 2.322 32 L HA 0.495 4.835 4.340 0.001 0.000 0.269 32 L C 0.031 176.839 176.870 -0.103 0.000 1.012 32 L CA -1.118 53.671 54.840 -0.086 0.000 0.815 32 L CB 1.397 43.392 42.059 -0.107 0.000 1.295 32 L HN 0.320 nan 8.230 nan 0.000 0.438 33 D N -0.334 120.032 120.400 -0.056 0.000 2.361 33 D HA -0.084 4.556 4.640 0.001 0.000 0.239 33 D C 0.551 176.848 176.300 -0.005 0.000 1.200 33 D CA 0.257 54.255 54.000 -0.005 0.000 0.915 33 D CB 0.829 41.645 40.800 0.027 0.000 1.170 33 D HN 0.409 nan 8.370 nan 0.000 0.444 34 W N 2.188 123.420 121.300 -0.113 0.000 2.317 34 W HA -0.151 4.509 4.660 0.001 0.000 0.318 34 W C 2.158 178.612 176.519 -0.109 0.000 1.227 34 W CA 2.149 59.419 57.345 -0.124 0.000 1.269 34 W CB -0.594 28.818 29.460 -0.080 0.000 1.155 34 W HN 0.569 nan 8.180 nan 0.000 0.484 35 G N 0.106 109.129 108.800 0.371 0.000 2.440 35 G HA2 -0.361 3.599 3.960 0.001 0.000 0.218 35 G HA3 -0.361 3.599 3.960 0.001 0.000 0.218 35 G C 1.466 176.357 174.900 -0.015 0.000 1.154 35 G CA 1.224 46.472 45.100 0.246 0.000 0.767 35 G HN 0.386 nan 8.290 nan 0.000 0.552 36 M N -0.064 119.510 119.600 -0.043 0.000 2.132 36 M HA -0.058 4.422 4.480 0.001 0.000 0.263 36 M C 2.758 178.963 176.300 -0.159 0.000 1.065 36 M CA 1.467 56.722 55.300 -0.074 0.000 1.122 36 M CB -0.111 32.456 32.600 -0.054 0.000 1.365 36 M HN 0.261 nan 8.290 nan 0.000 0.411 37 Q N -1.028 118.579 119.800 -0.322 0.000 2.170 37 Q HA -0.185 4.155 4.340 0.001 0.000 0.203 37 Q C 2.156 177.916 176.000 -0.399 0.000 0.976 37 Q CA 1.784 57.274 55.803 -0.523 0.000 0.858 37 Q CB -0.235 27.847 28.738 -1.094 0.000 0.907 37 Q HN 0.564 nan 8.270 nan 0.000 0.433 38 S N 0.520 115.901 115.700 -0.531 0.000 2.356 38 S HA -0.143 4.327 4.470 0.001 0.000 0.223 38 S C 1.854 176.351 174.600 -0.172 0.000 1.032 38 S CA 0.983 58.886 58.200 -0.496 0.000 1.005 38 S CB 0.035 62.825 63.200 -0.682 0.000 0.867 38 S HN 0.291 nan 8.310 nan 0.000 0.449 39 R N 0.319 120.760 120.500 -0.099 0.000 2.081 39 R HA 0.014 4.355 4.340 0.001 0.000 0.235 39 R C 2.358 178.664 176.300 0.010 0.000 1.131 39 R CA 1.493 57.575 56.100 -0.029 0.000 0.960 39 R CB -0.559 29.733 30.300 -0.013 0.000 0.856 39 R HN 0.417 nan 8.270 nan 0.000 0.436 40 L N 0.215 121.468 121.223 0.050 0.000 2.141 40 L HA -0.113 4.228 4.340 0.001 0.000 0.209 40 L C 2.119 179.126 176.870 0.229 0.000 1.094 40 L CA 0.977 55.928 54.840 0.185 0.000 0.763 40 L CB -0.166 42.038 42.059 0.241 0.000 0.908 40 L HN 0.120 nan 8.230 nan 0.000 0.437 41 S N -0.709 115.082 115.700 0.153 0.000 2.489 41 S HA -0.026 4.445 4.470 0.001 0.000 0.228 41 S C 1.933 176.568 174.600 0.059 0.000 0.995 41 S CA 0.548 58.827 58.200 0.133 0.000 0.934 41 S CB -0.075 63.184 63.200 0.100 0.000 0.771 41 S HN 0.370 nan 8.310 nan 0.000 0.522 42 R N 0.497 121.010 120.500 0.021 0.000 2.148 42 R HA 0.144 4.484 4.340 0.001 0.000 0.223 42 R C 1.762 178.037 176.300 -0.043 0.000 1.088 42 R CA 0.911 57.006 56.100 -0.009 0.000 0.985 42 R CB -0.257 30.033 30.300 -0.017 0.000 0.880 42 R HN 0.418 nan 8.270 nan 0.000 0.451 43 I N -0.586 119.938 120.570 -0.078 0.000 2.385 43 I HA -0.064 4.106 4.170 0.001 0.000 0.244 43 I C 0.145 176.037 176.117 -0.375 0.000 1.089 43 I CA 0.611 61.749 61.300 -0.270 0.000 1.410 43 I CB 0.174 37.926 38.000 -0.412 0.000 1.117 43 I HN -0.106 nan 8.210 nan 0.000 0.429 44 F N 2.101 122.059 119.950 0.014 0.000 2.361 44 F HA 0.255 4.783 4.527 0.001 0.000 0.364 44 F C 0.598 176.400 175.800 0.004 0.000 1.120 44 F CA -1.000 57.006 58.000 0.009 0.000 1.102 44 F CB -0.002 38.986 39.000 -0.021 0.000 1.183 44 F HN -0.037 nan 8.300 nan 0.000 0.476 45 N N 5.832 124.633 118.700 0.169 0.000 2.315 45 N HA -0.061 4.680 4.740 0.001 0.000 0.270 45 N C -1.732 173.816 175.510 0.064 0.000 1.329 45 N CA -0.953 52.152 53.050 0.091 0.000 0.860 45 N CB 0.988 39.521 38.487 0.078 0.000 1.095 45 N HN 0.230 nan 8.380 nan 0.000 0.487 46 P HA -0.172 nan 4.420 nan 0.000 0.216 46 P C 1.067 178.345 177.300 -0.037 0.000 1.150 46 P CA 1.506 64.586 63.100 -0.032 0.000 0.843 46 P CB 0.327 32.017 31.700 -0.016 0.000 0.787 47 K N -0.668 119.727 120.400 -0.008 0.000 1.973 47 K HA -0.080 4.240 4.320 0.001 0.000 0.210 47 K C 2.174 178.778 176.600 0.006 0.000 1.045 47 K CA 2.320 58.605 56.287 -0.003 0.000 0.937 47 K CB -1.739 30.766 32.500 0.009 0.000 0.721 47 K HN 0.304 nan 8.250 nan 0.000 0.438 48 T N -2.550 112.031 114.554 0.044 0.000 3.014 48 T HA 0.105 4.455 4.350 0.001 0.000 0.263 48 T C 1.478 176.198 174.700 0.032 0.000 1.078 48 T CA 1.154 63.292 62.100 0.064 0.000 1.135 48 T CB -0.017 68.959 68.868 0.178 0.000 0.895 48 T HN 0.435 nan 8.240 nan 0.000 0.480 49 G N 1.144 109.970 108.800 0.043 0.000 2.143 49 G HA2 -0.216 3.744 3.960 0.001 0.000 0.249 49 G HA3 -0.216 3.744 3.960 0.001 0.000 0.249 49 G C -0.047 174.914 174.900 0.101 0.000 0.981 49 G CA 0.468 45.572 45.100 0.005 0.000 0.665 49 G HN 0.748 nan 8.290 nan 0.000 0.528 50 K N -1.098 119.408 120.400 0.177 0.000 2.349 50 K HA 0.834 5.154 4.320 0.001 0.000 0.243 50 K C -0.616 176.099 176.600 0.192 0.000 1.058 50 K CA -0.396 55.992 56.287 0.169 0.000 0.871 50 K CB 2.112 34.544 32.500 -0.113 0.000 1.337 50 K HN 0.136 nan 8.250 nan 0.000 0.469 51 T N -0.075 114.493 114.554 0.024 0.000 2.982 51 T HA 0.360 4.710 4.350 0.001 0.000 0.321 51 T C -1.795 172.862 174.700 -0.072 0.000 1.229 51 T CA -0.616 61.456 62.100 -0.046 0.000 1.044 51 T CB 1.289 69.959 68.868 -0.329 0.000 1.184 51 T HN 0.178 nan 8.240 nan 0.000 0.477 52 V N 5.921 125.852 119.914 0.027 0.000 2.328 52 V HA 0.509 4.629 4.120 0.001 0.000 0.278 52 V C 0.127 176.245 176.094 0.040 0.000 1.021 52 V CA -0.601 61.716 62.300 0.029 0.000 0.838 52 V CB 1.097 32.975 31.823 0.091 0.000 0.999 52 V HN 0.888 nan 8.190 nan 0.000 0.447 53 M N 5.830 125.443 119.600 0.021 0.000 2.149 53 M HA 0.532 5.013 4.480 0.001 0.000 0.342 53 M C -1.139 175.226 176.300 0.108 0.000 1.068 53 M CA -0.978 54.343 55.300 0.034 0.000 0.991 53 M CB 1.493 34.078 32.600 -0.024 0.000 1.596 53 M HN 0.589 nan 8.290 nan 0.000 0.439 54 L N 5.724 127.058 121.223 0.186 0.000 2.261 54 L HA 0.626 4.967 4.340 0.001 0.000 0.289 54 L C -0.750 176.366 176.870 0.409 0.000 1.059 54 L CA 0.170 55.196 54.840 0.310 0.000 0.816 54 L CB 0.714 43.003 42.059 0.384 0.000 1.191 54 L HN 0.728 nan 8.230 nan 0.000 0.431 55 A N 5.733 128.793 122.820 0.400 0.000 2.276 55 A HA 0.648 4.969 4.320 0.001 0.000 0.316 55 A C -0.552 177.428 177.584 0.661 0.000 1.229 55 A CA -0.482 51.760 52.037 0.341 0.000 0.851 55 A CB -0.070 19.051 19.000 0.202 0.000 1.165 55 A HN 0.812 nan 8.150 nan 0.000 0.513 56 F N 1.221 121.372 119.950 0.334 0.000 2.556 56 F HA 0.306 4.833 4.527 0.001 0.000 0.384 56 F C 0.237 176.209 175.800 0.287 0.000 1.493 56 F CA -0.851 57.370 58.000 0.368 0.000 1.119 56 F CB 0.548 39.650 39.000 0.170 0.000 1.280 56 F HN 0.420 nan 8.300 nan 0.000 0.525 57 D N -1.080 119.405 120.400 0.141 0.000 2.369 57 D HA -0.076 4.564 4.640 0.001 0.000 0.211 57 D C 1.374 177.836 176.300 0.269 0.000 1.077 57 D CA 0.214 54.280 54.000 0.110 0.000 0.842 57 D CB -0.737 40.073 40.800 0.016 0.000 0.947 57 D HN 0.521 nan 8.370 nan 0.000 0.509 58 H N 1.310 120.495 119.070 0.191 0.000 2.362 58 H HA -0.130 4.426 4.556 0.001 0.000 0.294 58 H C 2.152 177.373 175.328 -0.179 0.000 1.113 58 H CA 1.575 57.645 56.048 0.036 0.000 1.253 58 H CB -0.486 29.308 29.762 0.054 0.000 1.363 58 H HN 0.374 nan 8.280 nan 0.000 0.494 59 G N 1.274 110.124 108.800 0.083 0.000 2.516 59 G HA2 -0.305 3.656 3.960 0.001 0.000 0.221 59 G HA3 -0.305 3.656 3.960 0.001 0.000 0.221 59 G C 1.507 176.408 174.900 0.001 0.000 1.107 59 G CA 0.900 45.995 45.100 -0.008 0.000 0.747 59 G HN 0.691 nan 8.290 nan 0.000 0.567 60 Y N 0.530 120.869 120.300 0.065 0.000 2.403 60 Y HA 0.087 4.637 4.550 0.001 0.000 0.291 60 Y C 1.760 177.797 175.900 0.228 0.000 1.143 60 Y CA 1.012 59.195 58.100 0.139 0.000 1.257 60 Y CB -0.473 38.085 38.460 0.164 0.000 0.984 60 Y HN 0.303 nan 8.280 nan 0.000 0.550 61 F N -1.647 118.050 119.950 -0.422 0.000 2.856 61 F HA 0.435 4.962 4.527 0.001 0.000 0.338 61 F C 1.074 176.781 175.800 -0.155 0.000 1.100 61 F CA -0.498 57.336 58.000 -0.277 0.000 1.150 61 F CB -0.116 38.634 39.000 -0.417 0.000 1.101 61 F HN -0.050 nan 8.300 nan 0.000 0.548 62 Q N 1.508 120.874 119.800 -0.723 0.000 2.217 62 Q HA 0.409 4.750 4.340 0.001 0.000 0.217 62 Q C 1.252 177.119 176.000 -0.222 0.000 0.844 62 Q CA 0.172 55.664 55.803 -0.519 0.000 0.957 62 Q CB 1.245 29.593 28.738 -0.650 0.000 1.127 62 Q HN 0.585 nan 8.270 nan 0.000 0.503 63 G N 2.464 111.178 108.800 -0.142 0.000 2.601 63 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 63 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 63 G C -2.480 172.382 174.900 -0.064 0.000 1.294 63 G CA -0.720 44.341 45.100 -0.066 0.000 0.912 63 G HN 0.141 nan 8.290 nan 0.000 0.574 64 P HA 0.341 nan 4.420 nan 0.000 0.256 64 P C 0.362 177.628 177.300 -0.056 0.000 1.688 64 P CA 0.464 63.537 63.100 -0.045 0.000 1.162 64 P CB 0.494 32.174 31.700 -0.032 0.000 1.870 65 T N 2.215 116.726 114.554 -0.072 0.000 2.900 65 T HA 0.097 4.447 4.350 0.001 0.000 0.307 65 T C 0.274 174.941 174.700 -0.055 0.000 1.065 65 T CA 0.038 62.099 62.100 -0.065 0.000 1.105 65 T CB -0.067 68.758 68.868 -0.071 0.000 0.979 65 T HN 0.161 nan 8.240 nan 0.000 0.544 66 T N 3.563 118.107 114.554 -0.016 0.000 2.871 66 T HA 0.408 4.758 4.350 0.001 0.000 0.296 66 T C 1.458 176.182 174.700 0.041 0.000 0.998 66 T CA 0.842 62.946 62.100 0.008 0.000 1.162 66 T CB 0.052 68.937 68.868 0.029 0.000 0.947 66 T HN 1.117 nan 8.240 nan 0.000 0.536 67 G N 2.710 111.510 108.800 -0.001 0.000 2.258 67 G HA2 -0.212 3.749 3.960 0.001 0.000 0.233 67 G HA3 -0.212 3.749 3.960 0.001 0.000 0.233 67 G C 0.505 175.231 174.900 -0.290 0.000 1.006 67 G CA -0.055 45.043 45.100 -0.003 0.000 0.620 67 G HN 0.661 nan 8.290 nan 0.000 0.511 68 L N 0.546 121.577 121.223 -0.320 0.000 3.110 68 L HA 0.384 4.725 4.340 0.001 0.000 0.266 68 L C 1.730 178.505 176.870 -0.159 0.000 1.257 68 L CA -0.074 54.563 54.840 -0.338 0.000 1.038 68 L CB 0.600 42.430 42.059 -0.382 0.000 1.395 68 L HN 0.104 nan 8.230 nan 0.000 0.566 69 E N 0.734 120.865 120.200 -0.116 0.000 2.077 69 E HA -0.039 4.311 4.350 0.001 0.000 0.193 69 E C 0.562 177.125 176.600 -0.062 0.000 0.989 69 E CA 1.033 57.392 56.400 -0.070 0.000 0.800 69 E CB 0.188 29.857 29.700 -0.052 0.000 0.746 69 E HN 0.134 nan 8.360 nan 0.000 0.452 70 R N 0.956 121.409 120.500 -0.079 0.000 2.494 70 R HA 0.215 4.555 4.340 0.001 0.000 0.284 70 R C 0.453 176.696 176.300 -0.096 0.000 1.525 70 R CA -0.180 55.879 56.100 -0.067 0.000 1.460 70 R CB 0.426 30.692 30.300 -0.056 0.000 1.134 70 R HN 0.124 nan 8.270 nan 0.000 0.592 71 I N 1.391 121.910 120.570 -0.084 0.000 2.248 71 I HA -0.315 3.855 4.170 0.001 0.000 0.248 71 I C 1.866 177.913 176.117 -0.116 0.000 1.107 71 I CA 1.690 62.918 61.300 -0.119 0.000 1.373 71 I CB -0.554 37.446 38.000 -0.001 0.000 1.055 71 I HN 0.437 nan 8.210 nan 0.000 0.418 72 D N 0.563 120.936 120.400 -0.045 0.000 2.263 72 D HA -0.167 4.474 4.640 0.001 0.000 0.208 72 D C 1.979 178.237 176.300 -0.070 0.000 0.971 72 D CA 1.171 55.156 54.000 -0.025 0.000 0.867 72 D CB -0.181 40.623 40.800 0.006 0.000 0.929 72 D HN 0.405 nan 8.370 nan 0.000 0.492 73 I N -0.255 120.259 120.570 -0.093 0.000 3.132 73 I HA -0.035 4.135 4.170 0.001 0.000 0.255 73 I C 1.711 177.747 176.117 -0.135 0.000 1.118 73 I CA 0.035 61.278 61.300 -0.095 0.000 1.463 73 I CB 0.021 37.981 38.000 -0.067 0.000 1.356 73 I HN -0.188 nan 8.210 nan 0.000 0.463 74 N N 1.011 119.622 118.700 -0.149 0.000 2.250 74 N HA -0.005 4.736 4.740 0.001 0.000 0.181 74 N C 1.645 177.013 175.510 -0.237 0.000 1.017 74 N CA 1.230 54.186 53.050 -0.156 0.000 0.866 74 N CB 0.073 38.484 38.487 -0.127 0.000 0.985 74 N HN 0.189 nan 8.380 nan 0.000 0.429 75 I N 0.551 120.910 120.570 -0.352 0.000 2.852 75 I HA 0.141 4.312 4.170 0.001 0.000 0.264 75 I C 2.117 177.651 176.117 -0.971 0.000 1.179 75 I CA 0.155 61.116 61.300 -0.565 0.000 1.480 75 I CB -1.483 36.114 38.000 -0.672 0.000 1.111 75 I HN -0.058 nan 8.210 nan 0.000 0.441 76 A N 2.551 124.892 122.820 -0.798 0.000 1.873 76 A HA -0.147 4.174 4.320 0.001 0.000 0.218 76 A C -0.048 177.094 177.584 -0.736 0.000 1.193 76 A CA 1.971 53.458 52.037 -0.918 0.000 0.629 76 A CB -2.146 16.685 19.000 -0.282 0.000 0.826 76 A HN 0.297 nan 8.150 nan 0.000 0.447 77 P HA -0.030 nan 4.420 nan 0.000 0.231 77 P C 0.989 178.236 177.300 -0.089 0.000 1.158 77 P CA 0.663 63.661 63.100 -0.170 0.000 0.763 77 P CB -0.063 31.579 31.700 -0.096 0.000 0.805 78 L N -3.348 117.732 121.223 -0.239 0.000 2.416 78 L HA 0.040 4.381 4.340 0.001 0.000 0.216 78 L C 1.915 178.835 176.870 0.083 0.000 1.098 78 L CA 0.342 55.169 54.840 -0.021 0.000 0.840 78 L CB -0.725 41.282 42.059 -0.086 0.000 0.981 78 L HN -0.109 nan 8.230 nan 0.000 0.462 79 F N 1.762 121.731 119.950 0.032 0.000 2.063 79 F HA -0.302 4.225 4.527 0.000 0.000 0.298 79 F C 2.622 178.430 175.800 0.012 0.000 1.109 79 F CA 1.744 59.761 58.000 0.029 0.000 1.212 79 F CB -1.125 37.880 39.000 0.008 0.000 0.973 79 F HN 0.292 nan 8.300 nan 0.000 0.480 80 E N -0.759 119.514 120.200 0.123 0.000 2.209 80 E HA -0.236 4.115 4.350 0.001 0.000 0.196 80 E C 1.381 177.895 176.600 -0.144 0.000 0.993 80 E CA 1.807 58.165 56.400 -0.071 0.000 0.819 80 E CB -0.827 28.739 29.700 -0.224 0.000 0.745 80 E HN 0.537 nan 8.360 nan 0.000 0.477 81 H N 0.572 119.701 119.070 0.098 0.000 2.533 81 H HA 0.402 4.958 4.556 0.001 0.000 0.271 81 H C 0.335 175.725 175.328 0.104 0.000 1.000 81 H CA 0.551 56.650 56.048 0.086 0.000 1.149 81 H CB 0.235 30.040 29.762 0.072 0.000 1.375 81 H HN 0.227 nan 8.280 nan 0.000 0.582 82 A N 0.555 123.492 122.820 0.195 0.000 2.320 82 A HA 0.267 4.588 4.320 0.001 0.000 0.334 82 A C 0.405 178.059 177.584 0.118 0.000 1.147 82 A CA -0.687 51.455 52.037 0.175 0.000 0.820 82 A CB 1.298 20.430 19.000 0.221 0.000 1.218 82 A HN -0.017 nan 8.150 nan 0.000 0.482 83 D N -0.228 120.231 120.400 0.098 0.000 2.120 83 D HA 0.069 4.710 4.640 0.001 0.000 0.202 83 D C 0.537 176.850 176.300 0.022 0.000 0.972 83 D CA 1.896 55.927 54.000 0.052 0.000 0.837 83 D CB 0.239 41.074 40.800 0.057 0.000 0.989 83 D HN 0.368 nan 8.370 nan 0.000 0.469 84 V N 0.279 120.209 119.914 0.027 0.000 2.971 84 V HA 0.396 4.517 4.120 0.001 0.000 0.309 84 V C -1.637 174.491 176.094 0.057 0.000 1.130 84 V CA -0.887 61.415 62.300 0.003 0.000 0.964 84 V CB 2.072 33.852 31.823 -0.071 0.000 1.029 84 V HN -0.086 nan 8.190 nan 0.000 0.427 85 L N 5.915 127.165 121.223 0.045 0.000 2.322 85 L HA 0.667 5.008 4.340 0.001 0.000 0.279 85 L C -0.239 176.597 176.870 -0.057 0.000 1.036 85 L CA -0.505 54.399 54.840 0.107 0.000 0.807 85 L CB 1.700 43.826 42.059 0.112 0.000 1.226 85 L HN 0.786 nan 8.230 nan 0.000 0.433 86 M N 4.725 124.230 119.600 -0.158 0.000 2.190 86 M HA 0.638 5.119 4.480 0.001 0.000 0.312 86 M C -0.824 175.111 176.300 -0.609 0.000 0.990 86 M CA -0.149 54.983 55.300 -0.281 0.000 0.927 86 M CB 1.370 33.879 32.600 -0.152 0.000 1.571 86 M HN 0.929 nan 8.290 nan 0.000 0.427 87 C N 0.250 119.257 119.300 -0.489 0.000 3.260 87 C HA 0.858 5.318 4.460 0.001 0.000 0.366 87 C C 0.171 175.023 174.990 -0.230 0.000 1.537 87 C CA -0.108 58.613 59.018 -0.495 0.000 1.160 87 C CB 1.203 28.448 27.740 -0.826 0.000 1.760 87 C HN 0.996 nan 8.230 nan 0.000 0.432 88 T N -1.205 113.271 114.554 -0.129 0.000 2.902 88 T HA 0.477 4.828 4.350 0.001 0.000 0.280 88 T C 1.044 175.716 174.700 -0.045 0.000 0.992 88 T CA 0.023 62.083 62.100 -0.067 0.000 1.015 88 T CB 0.911 69.781 68.868 0.004 0.000 1.044 88 T HN 1.145 nan 8.240 nan 0.000 0.520 89 R N 0.396 120.875 120.500 -0.035 0.000 2.189 89 R HA 0.141 4.482 4.340 0.001 0.000 0.218 89 R C 2.182 178.483 176.300 0.001 0.000 1.074 89 R CA 0.970 57.056 56.100 -0.023 0.000 0.991 89 R CB -1.071 29.214 30.300 -0.025 0.000 0.883 89 R HN 0.697 nan 8.270 nan 0.000 0.457 90 G N 2.315 111.124 108.800 0.015 0.000 2.453 90 G HA2 -0.179 3.781 3.960 0.001 0.000 0.215 90 G HA3 -0.179 3.781 3.960 0.001 0.000 0.215 90 G C 1.440 176.368 174.900 0.047 0.000 1.201 90 G CA 0.725 45.844 45.100 0.033 0.000 0.784 90 G HN 0.125 nan 8.290 nan 0.000 0.545 91 I N 0.581 121.190 120.570 0.066 0.000 2.163 91 I HA -0.099 4.072 4.170 0.001 0.000 0.243 91 I C 2.736 178.913 176.117 0.101 0.000 1.085 91 I CA 0.748 62.114 61.300 0.109 0.000 1.347 91 I CB -1.129 36.975 38.000 0.173 0.000 1.044 91 I HN 0.120 nan 8.210 nan 0.000 0.408 92 L N 1.071 122.327 121.223 0.055 0.000 1.978 92 L HA -0.248 4.093 4.340 0.001 0.000 0.218 92 L C 2.777 179.660 176.870 0.022 0.000 1.075 92 L CA 2.022 56.876 54.840 0.023 0.000 0.767 92 L CB -0.600 41.445 42.059 -0.023 0.000 0.890 92 L HN 0.136 nan 8.230 nan 0.000 0.434 93 R N -1.062 119.449 120.500 0.019 0.000 2.092 93 R HA -0.094 4.246 4.340 0.001 0.000 0.231 93 R C 2.375 178.692 176.300 0.028 0.000 1.119 93 R CA 1.456 57.566 56.100 0.016 0.000 0.970 93 R CB -0.376 29.931 30.300 0.012 0.000 0.864 93 R HN 0.664 nan 8.270 nan 0.000 0.440 94 S N -0.046 115.679 115.700 0.041 0.000 2.377 94 S HA -0.065 4.406 4.470 0.001 0.000 0.223 94 S C 1.874 176.508 174.600 0.056 0.000 1.030 94 S CA 1.081 59.308 58.200 0.045 0.000 0.970 94 S CB 0.041 63.269 63.200 0.047 0.000 0.830 94 S HN 0.248 nan 8.310 nan 0.000 0.473 95 V N -2.079 117.883 119.914 0.081 0.000 3.411 95 V HA 0.523 4.644 4.120 0.001 0.000 0.287 95 V C -0.012 176.170 176.094 0.146 0.000 1.543 95 V CA -0.541 61.820 62.300 0.102 0.000 1.028 95 V CB 0.232 32.118 31.823 0.106 0.000 0.840 95 V HN 0.238 nan 8.190 nan 0.000 0.435 96 V N 3.931 123.912 119.914 0.112 0.000 2.368 96 V HA 0.432 4.552 4.120 0.001 0.000 0.266 96 V C -2.273 173.825 176.094 0.006 0.000 1.045 96 V CA -1.422 60.899 62.300 0.035 0.000 0.899 96 V CB 0.818 32.575 31.823 -0.110 0.000 1.006 96 V HN 0.349 nan 8.190 nan 0.000 0.470 97 P HA 0.216 nan 4.420 nan 0.000 0.271 97 P C -2.103 175.190 177.300 -0.012 0.000 1.220 97 P CA -1.435 61.683 63.100 0.029 0.000 0.768 97 P CB 0.375 32.114 31.700 0.064 0.000 0.848 98 P HA -0.179 nan 4.420 nan 0.000 0.219 98 P C 1.083 178.374 177.300 -0.015 0.000 1.146 98 P CA 1.398 64.486 63.100 -0.021 0.000 0.808 98 P CB -0.268 31.426 31.700 -0.009 0.000 0.779 99 A N -1.095 121.725 122.820 0.000 0.000 2.216 99 A HA -0.094 4.226 4.320 0.001 0.000 0.214 99 A C 1.966 179.555 177.584 0.009 0.000 1.160 99 A CA 1.447 53.488 52.037 0.007 0.000 0.725 99 A CB -1.634 17.375 19.000 0.015 0.000 0.784 99 A HN 0.149 nan 8.150 nan 0.000 0.472 100 T N 0.479 115.034 114.554 0.001 0.000 2.929 100 T HA -0.127 4.223 4.350 0.001 0.000 0.271 100 T C 1.041 175.737 174.700 -0.006 0.000 1.085 100 T CA 1.098 63.203 62.100 0.007 0.000 1.125 100 T CB -0.448 68.383 68.868 -0.060 0.000 0.874 100 T HN 0.687 nan 8.240 nan 0.000 0.494 101 N N 1.069 119.759 118.700 -0.017 0.000 2.714 101 N HA -0.176 4.564 4.740 0.001 0.000 0.252 101 N C -0.526 174.976 175.510 -0.014 0.000 1.014 101 N CA 0.455 53.497 53.050 -0.013 0.000 0.735 101 N CB -0.664 37.822 38.487 -0.002 0.000 0.924 101 N HN 0.270 nan 8.380 nan 0.000 0.540 102 R N 0.263 120.745 120.500 -0.031 0.000 2.621 102 R HA 0.617 4.957 4.340 0.001 0.000 0.292 102 R C -2.441 173.836 176.300 -0.037 0.000 0.969 102 R CA -1.909 54.177 56.100 -0.024 0.000 0.887 102 R CB 1.079 31.369 30.300 -0.016 0.000 1.180 102 R HN 0.000 nan 8.270 nan 0.000 0.450 103 P HA 0.089 nan 4.420 nan 0.000 0.271 103 P C -0.884 176.385 177.300 -0.052 0.000 1.216 103 P CA -0.369 62.708 63.100 -0.039 0.000 0.776 103 P CB 0.716 32.392 31.700 -0.041 0.000 0.881 104 V N 0.535 120.413 119.914 -0.060 0.000 2.715 104 V HA 0.651 4.771 4.120 0.001 0.000 0.310 104 V C -0.580 175.466 176.094 -0.081 0.000 1.054 104 V CA -0.946 61.307 62.300 -0.077 0.000 0.928 104 V CB 2.218 33.987 31.823 -0.089 0.000 1.007 104 V HN 0.197 nan 8.190 nan 0.000 0.437 105 V N 5.139 124.994 119.914 -0.098 0.000 2.378 105 V HA 0.438 4.558 4.120 0.001 0.000 0.288 105 V C -0.022 176.001 176.094 -0.119 0.000 1.016 105 V CA -0.423 61.818 62.300 -0.098 0.000 0.840 105 V CB 1.304 33.069 31.823 -0.097 0.000 0.994 105 V HN 0.822 nan 8.190 nan 0.000 0.431 106 L N 4.579 125.739 121.223 -0.105 0.000 2.305 106 L HA 0.503 4.843 4.340 0.001 0.000 0.281 106 L C 0.659 177.449 176.870 -0.133 0.000 1.085 106 L CA -0.627 54.142 54.840 -0.117 0.000 0.813 106 L CB 1.059 43.063 42.059 -0.091 0.000 1.157 106 L HN 0.610 nan 8.230 nan 0.000 0.436 107 R N 3.677 124.079 120.500 -0.165 0.000 2.458 107 R HA 0.140 4.481 4.340 0.001 0.000 0.303 107 R C 0.032 176.209 176.300 -0.205 0.000 1.013 107 R CA 0.459 56.427 56.100 -0.221 0.000 1.026 107 R CB 0.531 30.660 30.300 -0.285 0.000 0.948 107 R HN 0.663 nan 8.270 nan 0.000 0.417 108 A N 3.424 126.129 122.820 -0.193 0.000 2.631 108 A HA 0.309 4.630 4.320 0.001 0.000 0.294 108 A C -0.562 176.934 177.584 -0.146 0.000 1.156 108 A CA 0.096 52.048 52.037 -0.142 0.000 0.963 108 A CB -0.155 18.787 19.000 -0.097 0.000 1.202 108 A HN 0.789 nan 8.150 nan 0.000 0.523 109 S N -1.954 113.608 115.700 -0.229 0.000 2.661 109 S HA 0.963 5.434 4.470 0.001 0.000 0.285 109 S C -0.003 174.466 174.600 -0.219 0.000 1.138 109 S CA -0.227 57.870 58.200 -0.172 0.000 0.855 109 S CB 1.810 64.938 63.200 -0.120 0.000 1.136 109 S HN 1.689 nan 8.310 nan 0.000 0.484 110 G N -0.654 108.138 108.800 -0.012 0.000 2.367 110 G HA2 0.595 4.556 3.960 0.001 0.000 0.272 110 G HA3 0.595 4.556 3.960 0.001 0.000 0.272 110 G C 0.036 175.012 174.900 0.127 0.000 1.271 110 G CA 0.401 45.602 45.100 0.169 0.000 0.893 110 G HN 2.184 nan 8.290 nan 0.000 0.485 111 A N -1.068 121.834 122.820 0.136 0.000 3.080 111 A HA -0.084 4.236 4.320 0.001 0.000 0.254 111 A C 0.526 178.135 177.584 0.041 0.000 1.277 111 A CA 2.069 54.145 52.037 0.066 0.000 1.065 111 A CB -2.476 16.535 19.000 0.019 0.000 1.160 111 A HN 2.517 nan 8.150 nan 0.000 0.886 112 N N 0.029 118.779 118.700 0.083 0.000 2.525 112 N HA 0.830 5.570 4.740 0.001 0.000 0.288 112 N C -0.307 175.269 175.510 0.109 0.000 1.242 112 N CA 0.174 53.242 53.050 0.030 0.000 0.905 112 N CB 1.554 40.007 38.487 -0.055 0.000 1.258 112 N HN 1.338 nan 8.380 nan 0.000 0.551 113 S N -2.074 113.688 115.700 0.103 0.000 2.615 113 S HA 0.328 4.798 4.470 0.001 0.000 0.269 113 S C 0.790 175.507 174.600 0.195 0.000 1.161 113 S CA -0.789 57.519 58.200 0.180 0.000 0.817 113 S CB 0.010 63.271 63.200 0.101 0.000 1.131 113 S HN 0.657 nan 8.310 nan 0.000 0.467 114 I N -0.754 119.936 120.570 0.200 0.000 3.334 114 I HA 0.195 4.365 4.170 0.001 0.000 0.282 114 I C 0.945 177.111 176.117 0.082 0.000 1.313 114 I CA 0.744 62.136 61.300 0.153 0.000 1.396 114 I CB -0.567 37.491 38.000 0.095 0.000 1.054 114 I HN 0.521 nan 8.210 nan 0.000 0.495 115 L N 0.992 122.253 121.223 0.064 0.000 2.592 115 L HA 0.444 4.785 4.340 0.001 0.000 0.227 115 L C 1.127 178.018 176.870 0.036 0.000 1.127 115 L CA 0.052 54.918 54.840 0.042 0.000 0.884 115 L CB -0.150 41.929 42.059 0.033 0.000 1.065 115 L HN 0.444 nan 8.230 nan 0.000 0.457 116 A N -0.424 122.418 122.820 0.037 0.000 2.681 116 A HA 0.479 4.799 4.320 0.001 0.000 0.278 116 A C -0.888 176.704 177.584 0.013 0.000 1.272 116 A CA -0.453 51.598 52.037 0.023 0.000 0.750 116 A CB 0.675 19.682 19.000 0.013 0.000 1.351 116 A HN 0.011 nan 8.150 nan 0.000 0.514 117 E N -0.123 120.082 120.200 0.009 0.000 2.415 117 E HA 0.152 4.503 4.350 0.001 0.000 0.260 117 E C 0.559 177.108 176.600 -0.086 0.000 1.016 117 E CA -0.046 56.356 56.400 0.003 0.000 0.924 117 E CB 0.495 30.260 29.700 0.109 0.000 0.961 117 E HN 0.596 nan 8.360 nan 0.000 0.459 118 L N 4.037 125.185 121.223 -0.124 0.000 2.083 118 L HA -0.115 4.226 4.340 0.001 0.000 0.209 118 L C 1.785 178.332 176.870 -0.538 0.000 1.083 118 L CA 2.253 56.945 54.840 -0.248 0.000 0.752 118 L CB -0.471 41.481 42.059 -0.178 0.000 0.899 118 L HN 0.672 nan 8.230 nan 0.000 0.433 119 S N -1.269 114.038 115.700 -0.654 0.000 2.607 119 S HA -0.004 4.466 4.470 0.001 0.000 0.224 119 S C 1.050 175.397 174.600 -0.422 0.000 0.969 119 S CA 0.066 57.606 58.200 -1.101 0.000 0.927 119 S CB -0.991 61.803 63.200 -0.678 0.000 0.772 119 S HN 0.513 nan 8.310 nan 0.000 0.533 120 N N 2.834 121.300 118.700 -0.391 0.000 3.124 120 N HA 0.183 4.923 4.740 0.001 0.000 0.284 120 N C -0.881 174.447 175.510 -0.303 0.000 1.209 120 N CA -0.033 52.639 53.050 -0.629 0.000 1.149 120 N CB -0.129 37.853 38.487 -0.841 0.000 1.434 120 N HN 0.528 nan 8.380 nan 0.000 0.529 121 E N 0.254 120.376 120.200 -0.131 0.000 2.202 121 E HA 0.694 5.044 4.350 0.001 0.000 0.272 121 E C -0.868 175.725 176.600 -0.011 0.000 0.951 121 E CA -1.015 55.382 56.400 -0.006 0.000 0.813 121 E CB 1.700 31.480 29.700 0.134 0.000 1.151 121 E HN 0.469 nan 8.360 nan 0.000 0.398 122 A N 1.684 124.501 122.820 -0.006 0.000 2.386 122 A HA 0.519 4.840 4.320 0.001 0.000 0.308 122 A C -0.560 177.018 177.584 -0.010 0.000 1.128 122 A CA -0.693 51.340 52.037 -0.008 0.000 0.789 122 A CB 1.074 20.066 19.000 -0.013 0.000 1.325 122 A HN 0.392 nan 8.150 nan 0.000 0.437 123 V N 1.062 120.967 119.914 -0.015 0.000 2.540 123 V HA 0.265 4.386 4.120 0.001 0.000 0.297 123 V C 1.310 177.387 176.094 -0.028 0.000 1.024 123 V CA 1.103 63.387 62.300 -0.028 0.000 1.105 123 V CB 0.699 32.507 31.823 -0.025 0.000 0.938 123 V HN 1.124 nan 8.190 nan 0.000 0.482 124 A N 5.703 128.497 122.820 -0.045 0.000 2.303 124 A HA 0.576 4.896 4.320 0.001 0.000 0.217 124 A C 0.234 177.797 177.584 -0.035 0.000 1.205 124 A CA 0.255 52.270 52.037 -0.037 0.000 0.875 124 A CB 0.006 18.972 19.000 -0.057 0.000 0.910 124 A HN 0.938 nan 8.150 nan 0.000 0.501 125 L N -2.906 118.293 121.223 -0.040 0.000 2.505 125 L HA 0.664 5.004 4.340 0.001 0.000 0.259 125 L C -0.294 176.559 176.870 -0.028 0.000 0.952 125 L CA -0.739 54.082 54.840 -0.032 0.000 0.840 125 L CB 0.998 43.034 42.059 -0.038 0.000 1.358 125 L HN 0.081 nan 8.230 nan 0.000 0.409 126 S N 1.860 117.548 115.700 -0.020 0.000 2.572 126 S HA 0.289 4.760 4.470 0.001 0.000 0.279 126 S C 1.086 175.674 174.600 -0.020 0.000 1.341 126 S CA 0.011 58.200 58.200 -0.018 0.000 1.043 126 S CB 0.784 63.977 63.200 -0.012 0.000 0.887 126 S HN 0.935 nan 8.310 nan 0.000 0.516 127 M N 1.614 121.203 119.600 -0.018 0.000 2.202 127 M HA -0.074 4.406 4.480 0.001 0.000 0.262 127 M C 1.454 177.745 176.300 -0.014 0.000 1.063 127 M CA 1.991 57.280 55.300 -0.018 0.000 1.097 127 M CB -1.277 31.314 32.600 -0.015 0.000 1.382 127 M HN 0.971 nan 8.290 nan 0.000 0.413 128 D N -0.179 120.214 120.400 -0.011 0.000 2.154 128 D HA -0.263 4.377 4.640 0.001 0.000 0.190 128 D C 1.602 177.896 176.300 -0.010 0.000 1.003 128 D CA 2.123 56.118 54.000 -0.009 0.000 0.849 128 D CB -0.336 40.460 40.800 -0.007 0.000 0.942 128 D HN 0.536 nan 8.370 nan 0.000 0.446 129 D N -1.323 119.069 120.400 -0.013 0.000 2.234 129 D HA 0.078 4.719 4.640 0.001 0.000 0.205 129 D C 1.858 178.147 176.300 -0.018 0.000 0.962 129 D CA 1.102 55.094 54.000 -0.014 0.000 0.855 129 D CB -0.244 40.547 40.800 -0.014 0.000 0.951 129 D HN 0.286 nan 8.370 nan 0.000 0.500 130 A N -0.224 122.583 122.820 -0.021 0.000 1.898 130 A HA -0.104 4.216 4.320 0.001 0.000 0.216 130 A C 2.429 180.001 177.584 -0.020 0.000 1.181 130 A CA 1.341 53.363 52.037 -0.026 0.000 0.620 130 A CB -0.751 18.231 19.000 -0.029 0.000 0.819 130 A HN 0.174 nan 8.150 nan 0.000 0.442 131 V N 0.034 119.940 119.914 -0.014 0.000 2.343 131 V HA -0.244 3.876 4.120 0.001 0.000 0.247 131 V C 2.624 178.713 176.094 -0.007 0.000 1.051 131 V CA 2.212 64.507 62.300 -0.008 0.000 1.036 131 V CB -0.809 31.012 31.823 -0.004 0.000 0.654 131 V HN 0.657 nan 8.190 nan 0.000 0.451 132 R N -0.179 120.316 120.500 -0.008 0.000 2.105 132 R HA -0.131 4.210 4.340 0.001 0.000 0.239 132 R C 1.883 178.177 176.300 -0.010 0.000 1.135 132 R CA 1.517 57.613 56.100 -0.007 0.000 0.967 132 R CB -0.197 30.098 30.300 -0.007 0.000 0.861 132 R HN 0.453 nan 8.270 nan 0.000 0.442 133 L N 0.840 122.055 121.223 -0.014 0.000 2.612 133 L HA 0.062 4.402 4.340 0.001 0.000 0.230 133 L C 0.230 177.089 176.870 -0.020 0.000 1.140 133 L CA -0.113 54.716 54.840 -0.019 0.000 0.896 133 L CB -0.180 41.864 42.059 -0.025 0.000 1.065 133 L HN 0.321 nan 8.230 nan 0.000 0.447 134 N N 0.097 118.789 118.700 -0.014 0.000 2.735 134 N HA -0.185 4.556 4.740 0.001 0.000 0.248 134 N C -0.153 175.347 175.510 -0.017 0.000 1.083 134 N CA 0.597 53.641 53.050 -0.011 0.000 0.703 134 N CB -0.995 37.486 38.487 -0.009 0.000 1.005 134 N HN 0.197 nan 8.380 nan 0.000 0.550 135 S N -0.767 114.919 115.700 -0.023 0.000 2.593 135 S HA 0.161 4.632 4.470 0.001 0.000 0.269 135 S C 1.442 176.026 174.600 -0.026 0.000 1.334 135 S CA -0.161 58.019 58.200 -0.032 0.000 1.015 135 S CB 1.209 64.387 63.200 -0.038 0.000 0.912 135 S HN 0.472 nan 8.310 nan 0.000 0.541 136 C N 1.406 120.686 119.300 -0.034 0.000 2.590 136 C HA 0.613 5.074 4.460 0.001 0.000 0.272 136 C C 1.139 176.114 174.990 -0.025 0.000 1.338 136 C CA 0.207 59.208 59.018 -0.028 0.000 1.746 136 C CB -1.301 26.416 27.740 -0.039 0.000 2.020 136 C HN 0.895 nan 8.230 nan 0.000 0.531 137 A N -0.260 122.539 122.820 -0.035 0.000 2.586 137 A HA 0.621 4.941 4.320 0.001 0.000 0.291 137 A C -1.179 176.377 177.584 -0.047 0.000 1.062 137 A CA -0.179 51.838 52.037 -0.032 0.000 0.666 137 A CB 0.556 19.541 19.000 -0.025 0.000 1.281 137 A HN 0.619 nan 8.150 nan 0.000 0.421 138 V N -1.607 118.280 119.914 -0.045 0.000 2.628 138 V HA 0.982 5.102 4.120 0.001 0.000 0.306 138 V C 0.086 176.141 176.094 -0.065 0.000 1.045 138 V CA -0.196 62.068 62.300 -0.060 0.000 0.905 138 V CB 1.103 32.894 31.823 -0.053 0.000 0.997 138 V HN 2.257 nan 8.190 nan 0.000 0.436 139 A N 3.062 125.829 122.820 -0.088 0.000 2.365 139 A HA 1.061 5.381 4.320 0.001 0.000 0.318 139 A C -0.110 177.405 177.584 -0.115 0.000 1.091 139 A CA -0.172 51.809 52.037 -0.094 0.000 0.763 139 A CB 1.642 20.581 19.000 -0.100 0.000 1.248 139 A HN 2.385 nan 8.150 nan 0.000 0.442 140 A N 1.350 124.110 122.820 -0.101 0.000 2.556 140 A HA 0.725 5.046 4.320 0.001 0.000 0.294 140 A C -1.148 176.372 177.584 -0.107 0.000 1.091 140 A CA -0.629 51.344 52.037 -0.106 0.000 0.704 140 A CB 1.222 20.174 19.000 -0.079 0.000 1.300 140 A HN 0.710 nan 8.150 nan 0.000 0.406 141 Q N 0.362 120.091 119.800 -0.118 0.000 2.235 141 Q HA 0.446 4.787 4.340 0.001 0.000 0.250 141 Q C -0.689 175.160 176.000 -0.251 0.000 0.909 141 Q CA -0.370 55.290 55.803 -0.238 0.000 0.910 141 Q CB 2.004 30.514 28.738 -0.380 0.000 1.223 141 Q HN 0.696 nan 8.270 nan 0.000 0.432 142 V N 3.843 123.586 119.914 -0.286 0.000 2.459 142 V HA 0.339 4.460 4.120 0.001 0.000 0.295 142 V C -1.490 174.451 176.094 -0.256 0.000 1.029 142 V CA -0.477 61.722 62.300 -0.169 0.000 0.874 142 V CB 0.793 32.576 31.823 -0.067 0.000 0.985 142 V HN 0.688 nan 8.190 nan 0.000 0.438 143 Y N 6.939 127.296 120.300 0.096 0.000 2.806 143 Y HA 0.476 5.026 4.550 0.001 0.000 0.364 143 Y C 0.474 176.455 175.900 0.134 0.000 1.101 143 Y CA -1.038 57.139 58.100 0.128 0.000 1.256 143 Y CB 0.317 38.846 38.460 0.116 0.000 1.363 143 Y HN 0.390 nan 8.280 nan 0.000 0.592 144 I N 1.507 122.215 120.570 0.230 0.000 2.668 144 I HA 0.065 4.235 4.170 0.001 0.000 0.285 144 I C 1.391 177.671 176.117 0.272 0.000 1.168 144 I CA 0.836 62.243 61.300 0.179 0.000 1.424 144 I CB 0.083 38.099 38.000 0.027 0.000 1.377 144 I HN 0.842 nan 8.210 nan 0.000 0.560 145 G N 4.654 113.568 108.800 0.190 0.000 2.217 145 G HA2 -0.232 3.728 3.960 0.001 0.000 0.246 145 G HA3 -0.232 3.728 3.960 0.001 0.000 0.246 145 G C 0.483 175.449 174.900 0.109 0.000 0.990 145 G CA 0.259 45.453 45.100 0.156 0.000 0.627 145 G HN 0.578 nan 8.290 nan 0.000 0.522 146 S N -0.484 115.301 115.700 0.141 0.000 2.713 146 S HA 0.510 4.981 4.470 0.001 0.000 0.277 146 S C 1.162 175.781 174.600 0.031 0.000 1.168 146 S CA 0.245 58.495 58.200 0.084 0.000 0.994 146 S CB 1.853 65.112 63.200 0.099 0.000 1.054 146 S HN 0.402 nan 8.310 nan 0.000 0.555 147 E N -0.259 119.920 120.200 -0.034 0.000 2.077 147 E HA -0.175 4.175 4.350 0.001 0.000 0.193 147 E C -0.029 176.404 176.600 -0.279 0.000 0.989 147 E CA 1.395 57.685 56.400 -0.184 0.000 0.800 147 E CB -0.091 29.446 29.700 -0.272 0.000 0.746 147 E HN 0.697 nan 8.360 nan 0.000 0.452 148 Y N 0.821 121.122 120.300 0.002 0.000 2.718 148 Y HA 0.129 4.680 4.550 0.001 0.000 0.322 148 Y C 1.555 177.518 175.900 0.106 0.000 1.122 148 Y CA -0.088 58.037 58.100 0.040 0.000 1.348 148 Y CB 0.013 38.473 38.460 -0.000 0.000 1.174 148 Y HN 0.166 nan 8.280 nan 0.000 0.523 149 E N 0.306 120.623 120.200 0.195 0.000 2.065 149 E HA -0.374 3.977 4.350 0.001 0.000 0.201 149 E C 1.754 178.472 176.600 0.197 0.000 1.016 149 E CA 2.062 58.584 56.400 0.204 0.000 0.818 149 E CB -0.107 29.684 29.700 0.151 0.000 0.749 149 E HN 0.702 nan 8.360 nan 0.000 0.453 150 H N 0.020 119.142 119.070 0.088 0.000 2.319 150 H HA -0.191 4.365 4.556 0.001 0.000 0.297 150 H C 2.203 177.584 175.328 0.090 0.000 1.097 150 H CA 2.517 58.607 56.048 0.070 0.000 1.285 150 H CB -0.197 29.594 29.762 0.047 0.000 1.368 150 H HN 0.138 nan 8.280 nan 0.000 0.495 151 Q N 0.408 120.316 119.800 0.179 0.000 2.050 151 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 151 Q C 2.636 178.675 176.000 0.065 0.000 0.980 151 Q CA 2.283 58.152 55.803 0.111 0.000 0.840 151 Q CB -0.626 28.237 28.738 0.207 0.000 0.898 151 Q HN 0.607 nan 8.270 nan 0.000 0.424 152 S N -0.609 115.172 115.700 0.136 0.000 2.383 152 S HA -0.159 4.311 4.470 0.001 0.000 0.229 152 S C 1.988 176.609 174.600 0.035 0.000 1.030 152 S CA 1.405 59.681 58.200 0.127 0.000 1.002 152 S CB -0.660 62.691 63.200 0.253 0.000 0.829 152 S HN 0.465 nan 8.310 nan 0.000 0.467 153 I N 1.771 122.342 120.570 0.001 0.000 2.286 153 I HA -0.117 4.054 4.170 0.001 0.000 0.245 153 I C 2.636 178.705 176.117 -0.080 0.000 1.104 153 I CA 1.153 62.426 61.300 -0.045 0.000 1.397 153 I CB -0.308 37.660 38.000 -0.053 0.000 1.072 153 I HN 0.246 nan 8.210 nan 0.000 0.417 154 K N 0.805 121.126 120.400 -0.132 0.000 2.113 154 K HA -0.188 4.132 4.320 0.001 0.000 0.208 154 K C 1.841 178.407 176.600 -0.057 0.000 1.047 154 K CA 1.490 57.708 56.287 -0.115 0.000 0.928 154 K CB -0.348 32.066 32.500 -0.143 0.000 0.716 154 K HN 0.316 nan 8.250 nan 0.000 0.446 155 N N 1.063 119.742 118.700 -0.035 0.000 2.120 155 N HA -0.130 4.611 4.740 0.001 0.000 0.188 155 N C 1.730 177.220 175.510 -0.033 0.000 1.024 155 N CA 1.030 54.065 53.050 -0.025 0.000 0.852 155 N CB -0.204 38.276 38.487 -0.011 0.000 1.003 155 N HN 0.096 nan 8.380 nan 0.000 0.424 156 I N 1.405 121.953 120.570 -0.036 0.000 2.179 156 I HA -0.173 3.997 4.170 0.001 0.000 0.242 156 I C 2.227 178.323 176.117 -0.036 0.000 1.088 156 I CA 0.759 62.036 61.300 -0.038 0.000 1.357 156 I CB -1.031 36.946 38.000 -0.039 0.000 1.051 156 I HN 0.074 nan 8.210 nan 0.000 0.409 157 I N 0.495 121.041 120.570 -0.040 0.000 2.194 157 I HA -0.375 3.796 4.170 0.001 0.000 0.246 157 I C 2.742 178.841 176.117 -0.029 0.000 1.093 157 I CA 1.631 62.910 61.300 -0.036 0.000 1.355 157 I CB -0.406 37.568 38.000 -0.043 0.000 1.046 157 I HN 0.378 nan 8.210 nan 0.000 0.413 158 Q N 1.134 120.917 119.800 -0.029 0.000 2.079 158 Q HA -0.184 4.156 4.340 0.001 0.000 0.200 158 Q C 2.353 178.340 176.000 -0.023 0.000 0.974 158 Q CA 1.411 57.200 55.803 -0.023 0.000 0.840 158 Q CB -0.002 28.723 28.738 -0.022 0.000 0.898 158 Q HN 0.521 nan 8.270 nan 0.000 0.430 159 L N -0.109 121.098 121.223 -0.027 0.000 2.093 159 L HA -0.138 4.203 4.340 0.001 0.000 0.208 159 L C 2.379 179.235 176.870 -0.023 0.000 1.085 159 L CA 0.552 55.376 54.840 -0.027 0.000 0.755 159 L CB -0.267 41.772 42.059 -0.034 0.000 0.904 159 L HN 0.128 nan 8.230 nan 0.000 0.435 160 V N -0.424 119.476 119.914 -0.023 0.000 2.358 160 V HA -0.261 3.859 4.120 0.001 0.000 0.246 160 V C 2.115 178.199 176.094 -0.016 0.000 1.047 160 V CA 1.728 64.016 62.300 -0.019 0.000 1.035 160 V CB -0.480 31.331 31.823 -0.020 0.000 0.658 160 V HN 0.404 nan 8.190 nan 0.000 0.452 161 D N 0.561 120.952 120.400 -0.016 0.000 2.104 161 D HA -0.158 4.482 4.640 0.001 0.000 0.194 161 D C 2.203 178.496 176.300 -0.011 0.000 0.994 161 D CA 1.829 55.821 54.000 -0.013 0.000 0.830 161 D CB -0.253 40.540 40.800 -0.012 0.000 0.959 161 D HN 0.452 nan 8.370 nan 0.000 0.452 162 A N 0.519 123.331 122.820 -0.013 0.000 1.897 162 A HA 0.057 4.378 4.320 0.001 0.000 0.215 162 A C 2.375 179.952 177.584 -0.011 0.000 1.181 162 A CA 1.868 53.898 52.037 -0.011 0.000 0.620 162 A CB -0.944 18.048 19.000 -0.013 0.000 0.821 162 A HN 0.296 nan 8.150 nan 0.000 0.443 163 G N -0.879 107.914 108.800 -0.012 0.000 2.432 163 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 163 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 163 G C 1.435 176.331 174.900 -0.007 0.000 1.135 163 G CA 1.174 46.267 45.100 -0.011 0.000 0.767 163 G HN 0.326 nan 8.290 nan 0.000 0.550 164 M N 0.589 120.184 119.600 -0.008 0.000 2.296 164 M HA 0.040 4.521 4.480 0.001 0.000 0.265 164 M C 2.243 178.542 176.300 -0.003 0.000 1.064 164 M CA 0.882 56.178 55.300 -0.006 0.000 1.109 164 M CB -0.698 31.897 32.600 -0.008 0.000 1.396 164 M HN 0.234 nan 8.290 nan 0.000 0.430 165 K N -0.666 119.732 120.400 -0.003 0.000 2.283 165 K HA -0.033 4.287 4.320 0.001 0.000 0.202 165 K C 1.711 178.312 176.600 0.002 0.000 1.048 165 K CA 0.865 57.151 56.287 -0.001 0.000 0.948 165 K CB 0.260 32.758 32.500 -0.003 0.000 0.742 165 K HN 0.179 nan 8.250 nan 0.000 0.458 166 V N -0.811 119.104 119.914 0.002 0.000 3.548 166 V HA 0.133 4.253 4.120 0.001 0.000 0.279 166 V C 0.699 176.800 176.094 0.012 0.000 1.446 166 V CA 0.605 62.908 62.300 0.006 0.000 1.023 166 V CB 1.068 32.892 31.823 0.002 0.000 0.820 166 V HN 0.493 nan 8.190 nan 0.000 0.438 167 G N 1.396 110.201 108.800 0.009 0.000 2.149 167 G HA2 -0.282 3.679 3.960 0.001 0.000 0.235 167 G HA3 -0.282 3.679 3.960 0.001 0.000 0.235 167 G C -0.111 174.792 174.900 0.005 0.000 1.018 167 G CA 0.486 45.592 45.100 0.010 0.000 0.728 167 G HN 0.399 nan 8.290 nan 0.000 0.508 168 M N 1.443 121.043 119.600 -0.000 0.000 2.088 168 M HA 0.605 5.085 4.480 0.001 0.000 0.346 168 M C -2.257 174.039 176.300 -0.006 0.000 1.111 168 M CA -2.665 52.632 55.300 -0.004 0.000 1.017 168 M CB 1.199 33.794 32.600 -0.009 0.000 1.568 168 M HN -0.049 nan 8.290 nan 0.000 0.445 169 P HA 0.178 nan 4.420 nan 0.000 0.269 169 P C -1.056 176.242 177.300 -0.004 0.000 1.209 169 P CA -0.135 62.968 63.100 0.005 0.000 0.776 169 P CB 0.451 32.167 31.700 0.027 0.000 0.876 170 T N 3.043 117.594 114.554 -0.005 0.000 2.797 170 T HA 0.511 4.861 4.350 0.001 0.000 0.279 170 T C -0.137 174.556 174.700 -0.012 0.000 0.991 170 T CA -0.431 61.660 62.100 -0.016 0.000 0.979 170 T CB 0.577 69.432 68.868 -0.023 0.000 0.943 170 T HN 0.355 nan 8.240 nan 0.000 0.444 171 M N 3.571 123.158 119.600 -0.022 0.000 2.129 171 M HA 0.663 5.143 4.480 0.001 0.000 0.348 171 M C -0.608 175.667 176.300 -0.041 0.000 1.116 171 M CA -0.755 54.532 55.300 -0.020 0.000 1.022 171 M CB 0.480 33.067 32.600 -0.021 0.000 1.599 171 M HN 0.673 nan 8.290 nan 0.000 0.449 172 A N 5.423 128.220 122.820 -0.038 0.000 2.274 172 A HA 0.641 4.961 4.320 0.001 0.000 0.309 172 A C -0.888 176.660 177.584 -0.060 0.000 1.226 172 A CA -0.623 51.383 52.037 -0.052 0.000 0.853 172 A CB 0.605 19.579 19.000 -0.045 0.000 1.146 172 A HN 0.674 nan 8.150 nan 0.000 0.518 173 V N 2.820 122.685 119.914 -0.082 0.000 2.398 173 V HA 0.388 4.509 4.120 0.001 0.000 0.286 173 V C 0.720 176.761 176.094 -0.088 0.000 1.026 173 V CA -0.236 62.011 62.300 -0.089 0.000 0.868 173 V CB 1.491 33.257 31.823 -0.095 0.000 0.982 173 V HN 0.968 nan 8.190 nan 0.000 0.443 174 T N 1.573 116.115 114.554 -0.021 0.000 2.987 174 T HA 0.462 4.813 4.350 0.001 0.000 0.288 174 T C 0.490 175.311 174.700 0.202 0.000 0.981 174 T CA -0.202 61.956 62.100 0.096 0.000 1.031 174 T CB 0.241 69.261 68.868 0.255 0.000 0.976 174 T HN 0.871 nan 8.240 nan 0.000 0.612 175 G N 2.382 111.175 108.800 -0.010 0.000 2.377 175 G HA2 0.558 4.519 3.960 0.001 0.000 0.299 175 G HA3 0.558 4.519 3.960 0.001 0.000 0.299 175 G C -0.403 174.677 174.900 0.300 0.000 1.150 175 G CA -0.645 44.500 45.100 0.074 0.000 0.847 175 G HN 0.716 nan 8.290 nan 0.000 0.501 182 R N 4.635 125.009 120.500 -0.210 0.000 2.937 182 R HA 0.491 4.831 4.340 0.001 0.000 0.264 182 R C -0.599 175.709 176.300 0.013 0.000 1.334 182 R CA -0.567 55.424 56.100 -0.181 0.000 1.516 182 R CB 0.375 30.728 30.300 0.088 0.000 1.187 182 R HN 0.816 nan 8.270 nan 0.000 0.609 183 D N -0.653 119.717 120.400 -0.050 0.000 2.506 183 D HA -0.022 4.619 4.640 0.001 0.000 0.254 183 D C 0.625 177.027 176.300 0.170 0.000 1.089 183 D CA -0.780 53.265 54.000 0.076 0.000 1.050 183 D CB 0.755 41.572 40.800 0.028 0.000 1.221 183 D HN 0.035 nan 8.370 nan 0.000 0.589 184 Q N 0.233 120.126 119.800 0.155 0.000 2.084 184 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 184 Q C 2.009 178.074 176.000 0.108 0.000 0.978 184 Q CA 1.663 57.562 55.803 0.159 0.000 0.844 184 Q CB -0.102 28.691 28.738 0.091 0.000 0.898 184 Q HN 0.699 nan 8.270 nan 0.000 0.426 185 R N -0.976 119.564 120.500 0.067 0.000 2.120 185 R HA -0.186 4.155 4.340 0.001 0.000 0.234 185 R C 2.203 178.518 176.300 0.025 0.000 1.123 185 R CA 1.508 57.629 56.100 0.036 0.000 0.975 185 R CB -1.099 29.218 30.300 0.028 0.000 0.866 185 R HN 0.295 nan 8.270 nan 0.000 0.446 186 Y N 1.254 121.492 120.300 -0.104 0.000 2.109 186 Y HA -0.143 4.407 4.550 0.001 0.000 0.285 186 Y C 1.765 177.571 175.900 -0.157 0.000 1.131 186 Y CA 1.543 59.524 58.100 -0.198 0.000 1.121 186 Y CB -0.403 37.827 38.460 -0.384 0.000 0.987 186 Y HN -0.080 nan 8.280 nan 0.000 0.495 187 F N 0.002 119.953 119.950 0.003 0.000 2.269 187 F HA -0.172 4.355 4.527 0.001 0.000 0.301 187 F C 2.661 178.375 175.800 -0.143 0.000 1.082 187 F CA 1.486 59.438 58.000 -0.080 0.000 1.360 187 F CB -1.084 37.982 39.000 0.110 0.000 1.041 187 F HN 0.011 nan 8.300 nan 0.000 0.512 188 S N 0.278 116.003 115.700 0.042 0.000 2.356 188 S HA -0.179 4.291 4.470 0.001 0.000 0.223 188 S C 2.063 176.616 174.600 -0.078 0.000 1.032 188 S CA 1.117 59.301 58.200 -0.027 0.000 1.005 188 S CB -0.657 62.528 63.200 -0.025 0.000 0.867 188 S HN 0.272 nan 8.310 nan 0.000 0.449 189 L N 1.928 123.073 121.223 -0.130 0.000 1.971 189 L HA -0.139 4.202 4.340 0.001 0.000 0.215 189 L C 2.381 179.144 176.870 -0.179 0.000 1.072 189 L CA 2.264 57.009 54.840 -0.158 0.000 0.758 189 L CB -1.165 40.775 42.059 -0.199 0.000 0.889 189 L HN 0.261 nan 8.230 nan 0.000 0.433 190 A N -1.375 121.272 122.820 -0.288 0.000 1.877 190 A HA -0.225 4.096 4.320 0.001 0.000 0.216 190 A C 2.346 179.879 177.584 -0.085 0.000 1.186 190 A CA 2.667 54.578 52.037 -0.210 0.000 0.620 190 A CB -1.432 17.407 19.000 -0.268 0.000 0.822 190 A HN 0.651 nan 8.150 nan 0.000 0.443 191 T N -1.994 112.533 114.554 -0.046 0.000 2.746 191 T HA -0.185 4.166 4.350 0.001 0.000 0.267 191 T C 1.979 176.649 174.700 -0.051 0.000 1.039 191 T CA 1.584 63.662 62.100 -0.036 0.000 1.142 191 T CB -0.290 68.557 68.868 -0.035 0.000 0.866 191 T HN 0.372 nan 8.240 nan 0.000 0.444 192 R N 1.372 121.837 120.500 -0.059 0.000 2.075 192 R HA 0.191 4.531 4.340 0.001 0.000 0.232 192 R C 2.383 178.654 176.300 -0.048 0.000 1.126 192 R CA 1.244 57.312 56.100 -0.054 0.000 0.963 192 R CB -1.048 29.219 30.300 -0.055 0.000 0.858 192 R HN 0.569 nan 8.270 nan 0.000 0.435 193 I N 0.304 120.843 120.570 -0.051 0.000 2.163 193 I HA -0.281 3.890 4.170 0.001 0.000 0.243 193 I C 2.255 178.350 176.117 -0.038 0.000 1.085 193 I CA 1.510 62.785 61.300 -0.042 0.000 1.347 193 I CB -0.499 37.475 38.000 -0.043 0.000 1.044 193 I HN 0.329 nan 8.210 nan 0.000 0.408 194 A N 0.653 123.449 122.820 -0.041 0.000 1.898 194 A HA -0.124 4.197 4.320 0.001 0.000 0.216 194 A C 2.546 180.110 177.584 -0.035 0.000 1.181 194 A CA 1.734 53.749 52.037 -0.037 0.000 0.620 194 A CB -0.769 18.209 19.000 -0.038 0.000 0.819 194 A HN 0.436 nan 8.150 nan 0.000 0.442 195 A N -0.355 122.442 122.820 -0.037 0.000 1.902 195 A HA -0.165 4.155 4.320 0.001 0.000 0.217 195 A C 1.952 179.517 177.584 -0.032 0.000 1.181 195 A CA 2.070 54.086 52.037 -0.036 0.000 0.623 195 A CB -0.518 18.456 19.000 -0.042 0.000 0.818 195 A HN 0.548 nan 8.150 nan 0.000 0.443 196 E N -0.796 119.385 120.200 -0.032 0.000 2.110 196 E HA -0.161 4.190 4.350 0.001 0.000 0.193 196 E C 1.957 178.543 176.600 -0.024 0.000 0.988 196 E CA 1.469 57.852 56.400 -0.028 0.000 0.804 196 E CB -0.172 29.511 29.700 -0.027 0.000 0.745 196 E HN 0.456 nan 8.360 nan 0.000 0.458 197 M N -1.752 117.833 119.600 -0.026 0.000 2.394 197 M HA 0.116 4.597 4.480 0.001 0.000 0.264 197 M C 1.471 177.757 176.300 -0.023 0.000 1.073 197 M CA 1.508 56.793 55.300 -0.025 0.000 1.111 197 M CB 0.176 32.759 32.600 -0.028 0.000 1.401 197 M HN 0.376 nan 8.290 nan 0.000 0.448 198 G N -0.965 107.821 108.800 -0.024 0.000 2.559 198 G HA2 0.019 3.979 3.960 0.001 0.000 0.202 198 G HA3 0.019 3.979 3.960 0.001 0.000 0.202 198 G C 0.226 175.113 174.900 -0.021 0.000 0.992 198 G CA -0.130 44.958 45.100 -0.021 0.000 0.764 198 G HN 0.678 nan 8.290 nan 0.000 0.525 199 A N 0.243 123.049 122.820 -0.023 0.000 2.520 199 A HA 0.550 4.871 4.320 0.001 0.000 0.245 199 A C 1.219 178.794 177.584 -0.015 0.000 1.072 199 A CA 1.107 53.132 52.037 -0.020 0.000 0.761 199 A CB 0.393 19.378 19.000 -0.025 0.000 1.004 199 A HN 0.351 nan 8.150 nan 0.000 0.499 200 Q N 1.021 120.819 119.800 -0.004 0.000 2.354 200 Q HA 0.268 4.608 4.340 0.001 0.000 0.203 200 Q C -0.204 175.805 176.000 0.015 0.000 0.933 200 Q CA 0.991 56.796 55.803 0.003 0.000 0.901 200 Q CB 0.163 28.911 28.738 0.017 0.000 1.007 200 Q HN 0.790 nan 8.270 nan 0.000 0.495 201 I N 0.607 121.197 120.570 0.033 0.000 2.509 201 I HA 0.337 4.507 4.170 0.001 0.000 0.293 201 I C -0.914 175.216 176.117 0.022 0.000 1.020 201 I CA -0.998 60.340 61.300 0.064 0.000 1.088 201 I CB 2.007 40.091 38.000 0.141 0.000 1.267 201 I HN -0.102 nan 8.210 nan 0.000 0.430 202 I N 5.128 125.706 120.570 0.013 0.000 2.433 202 I HA 0.378 4.548 4.170 0.001 0.000 0.292 202 I C -0.253 175.856 176.117 -0.013 0.000 1.001 202 I CA -0.667 60.625 61.300 -0.014 0.000 1.119 202 I CB 1.747 39.727 38.000 -0.032 0.000 1.289 202 I HN 0.597 nan 8.210 nan 0.000 0.438 203 K N 4.376 124.751 120.400 -0.041 0.000 2.323 203 K HA 0.649 4.969 4.320 0.001 0.000 0.259 203 K C -0.749 175.771 176.600 -0.133 0.000 0.947 203 K CA -0.135 56.107 56.287 -0.074 0.000 0.819 203 K CB 1.962 34.410 32.500 -0.087 0.000 1.109 203 K HN 0.772 nan 8.250 nan 0.000 0.429 204 T N 1.970 116.421 114.554 -0.172 0.000 2.654 204 T HA 0.437 4.788 4.350 0.001 0.000 0.289 204 T C -1.577 172.888 174.700 -0.393 0.000 1.062 204 T CA -0.505 61.432 62.100 -0.272 0.000 1.041 204 T CB 0.394 69.147 68.868 -0.193 0.000 1.417 204 T HN 0.411 nan 8.240 nan 0.000 0.510 205 Y N 0.331 120.380 120.300 -0.418 0.000 2.457 205 Y HA 0.573 5.123 4.550 0.001 0.000 0.333 205 Y C -0.269 175.549 175.900 -0.136 0.000 1.119 205 Y CA -0.680 57.264 58.100 -0.260 0.000 1.143 205 Y CB 0.893 39.182 38.460 -0.285 0.000 1.230 205 Y HN 0.622 nan 8.280 nan 0.000 0.469 206 Y N 1.374 121.681 120.300 0.010 0.000 2.346 206 Y HA 0.497 5.047 4.550 0.001 0.000 0.330 206 Y C -0.805 175.106 175.900 0.018 0.000 1.178 206 Y CA -0.545 57.444 58.100 -0.184 0.000 1.331 206 Y CB 0.570 38.815 38.460 -0.359 0.000 1.253 206 Y HN 0.338 nan 8.280 nan 0.000 0.529 207 V N 6.364 125.790 119.914 -0.814 0.000 2.680 207 V HA 0.173 4.294 4.120 0.001 0.000 0.309 207 V C 0.646 176.338 176.094 -0.670 0.000 1.052 207 V CA -0.811 61.235 62.300 -0.424 0.000 0.908 207 V CB 1.889 33.723 31.823 0.019 0.000 1.001 207 V HN 0.873 nan 8.190 nan 0.000 0.431 208 E N 2.597 122.652 120.200 -0.241 0.000 2.070 208 E HA -0.175 4.176 4.350 0.001 0.000 0.197 208 E C 0.454 177.024 176.600 -0.050 0.000 1.004 208 E CA 1.416 57.767 56.400 -0.082 0.000 0.805 208 E CB 0.029 29.736 29.700 0.011 0.000 0.744 208 E HN 0.764 nan 8.360 nan 0.000 0.451 209 K N -2.406 117.975 120.400 -0.031 0.000 2.468 209 K HA 0.559 4.880 4.320 0.001 0.000 0.252 209 K C 0.445 177.069 176.600 0.039 0.000 0.932 209 K CA -0.243 56.057 56.287 0.021 0.000 0.794 209 K CB 2.333 34.855 32.500 0.036 0.000 1.241 209 K HN 0.032 nan 8.250 nan 0.000 0.428 210 G N 1.722 110.561 108.800 0.064 0.000 2.176 210 G HA2 -0.317 3.643 3.960 0.001 0.000 0.232 210 G HA3 -0.317 3.643 3.960 0.001 0.000 0.232 210 G C 0.343 175.291 174.900 0.081 0.000 0.986 210 G CA 0.163 45.301 45.100 0.064 0.000 0.643 210 G HN 0.647 nan 8.290 nan 0.000 0.522 211 F N 1.649 121.564 119.950 -0.059 0.000 2.154 211 F HA -0.018 4.509 4.527 0.001 0.000 0.301 211 F C 2.387 178.188 175.800 0.002 0.000 1.087 211 F CA 2.620 60.587 58.000 -0.054 0.000 1.274 211 F CB -0.052 38.885 39.000 -0.104 0.000 1.009 211 F HN 0.412 nan 8.300 nan 0.000 0.485 212 E N -0.251 120.013 120.200 0.106 0.000 2.130 212 E HA -0.280 4.071 4.350 0.001 0.000 0.196 212 E C 2.219 178.762 176.600 -0.095 0.000 0.998 212 E CA 1.569 57.976 56.400 0.013 0.000 0.806 212 E CB -0.184 29.555 29.700 0.065 0.000 0.738 212 E HN 0.484 nan 8.360 nan 0.000 0.459 213 R N 0.176 120.629 120.500 -0.078 0.000 2.115 213 R HA -0.029 4.312 4.340 0.001 0.000 0.226 213 R C 2.350 178.568 176.300 -0.136 0.000 1.100 213 R CA 0.783 56.835 56.100 -0.080 0.000 0.980 213 R CB -0.134 30.144 30.300 -0.037 0.000 0.875 213 R HN 0.195 nan 8.270 nan 0.000 0.445 214 I N 0.014 120.449 120.570 -0.224 0.000 2.142 214 I HA -0.264 3.907 4.170 0.001 0.000 0.240 214 I C 2.146 178.073 176.117 -0.317 0.000 1.078 214 I CA 1.198 62.333 61.300 -0.276 0.000 1.343 214 I CB -0.383 37.377 38.000 -0.400 0.000 1.046 214 I HN -0.037 nan 8.210 nan 0.000 0.405 215 V N 1.337 120.983 119.914 -0.447 0.000 2.255 215 V HA -0.342 3.779 4.120 0.001 0.000 0.247 215 V C 2.767 178.758 176.094 -0.172 0.000 1.051 215 V CA 2.211 64.332 62.300 -0.298 0.000 1.018 215 V CB -1.119 30.546 31.823 -0.265 0.000 0.641 215 V HN 0.527 nan 8.190 nan 0.000 0.445 216 A N 0.278 123.014 122.820 -0.140 0.000 1.978 216 A HA -0.090 4.231 4.320 0.001 0.000 0.220 216 A C 2.240 179.773 177.584 -0.084 0.000 1.170 216 A CA 1.867 53.848 52.037 -0.093 0.000 0.636 216 A CB -0.938 18.021 19.000 -0.068 0.000 0.810 216 A HN 0.594 nan 8.150 nan 0.000 0.448 217 G N -2.133 106.610 108.800 -0.094 0.000 2.985 217 G HA2 0.192 4.153 3.960 0.001 0.000 0.209 217 G HA3 0.192 4.153 3.960 0.001 0.000 0.209 217 G C 0.406 175.261 174.900 -0.076 0.000 1.165 217 G CA 0.709 45.764 45.100 -0.075 0.000 0.776 217 G HN 0.538 nan 8.290 nan 0.000 0.541 218 C N 1.555 120.799 119.300 -0.092 0.000 2.281 218 C HA 0.628 5.088 4.460 0.001 0.000 0.325 218 C C -1.266 173.676 174.990 -0.080 0.000 1.282 218 C CA -2.127 56.839 59.018 -0.086 0.000 1.640 218 C CB 1.659 29.337 27.740 -0.102 0.000 2.288 218 C HN 0.174 nan 8.230 nan 0.000 0.507 219 P HA 0.024 nan 4.420 nan 0.000 0.237 219 P C 0.216 177.473 177.300 -0.071 0.000 1.178 219 P CA 0.917 63.980 63.100 -0.062 0.000 0.766 219 P CB -0.225 31.446 31.700 -0.048 0.000 0.876 220 V N -6.010 113.858 119.914 -0.077 0.000 3.113 220 V HA 0.718 4.839 4.120 0.001 0.000 0.316 220 V C -2.989 173.034 176.094 -0.117 0.000 1.125 220 V CA -3.402 58.843 62.300 -0.092 0.000 1.026 220 V CB 1.013 32.796 31.823 -0.067 0.000 1.080 220 V HN -0.365 nan 8.190 nan 0.000 0.444 221 P HA 0.305 nan 4.420 nan 0.000 0.265 221 P C -0.658 176.597 177.300 -0.074 0.000 1.193 221 P CA 0.515 63.489 63.100 -0.210 0.000 0.765 221 P CB 0.178 31.578 31.700 -0.501 0.000 0.823 222 I N 2.877 123.422 120.570 -0.042 0.000 2.441 222 I HA 0.361 4.531 4.170 0.001 0.000 0.295 222 I C -0.295 175.872 176.117 0.083 0.000 0.994 222 I CA -0.923 60.384 61.300 0.011 0.000 1.144 222 I CB 1.983 39.966 38.000 -0.029 0.000 1.314 222 I HN -0.014 nan 8.210 nan 0.000 0.445 223 V N 6.501 126.464 119.914 0.082 0.000 2.656 223 V HA 0.460 4.580 4.120 0.001 0.000 0.307 223 V C -0.188 175.925 176.094 0.032 0.000 1.051 223 V CA -0.661 61.685 62.300 0.077 0.000 0.893 223 V CB 2.289 34.155 31.823 0.071 0.000 0.999 223 V HN 0.545 nan 8.190 nan 0.000 0.426 224 I N 2.145 122.730 120.570 0.024 0.000 2.488 224 I HA 0.914 5.084 4.170 0.001 0.000 0.299 224 I C 0.329 176.395 176.117 -0.085 0.000 0.984 224 I CA -0.410 60.876 61.300 -0.024 0.000 1.250 224 I CB 1.655 39.653 38.000 -0.004 0.000 1.389 224 I HN 0.617 nan 8.210 nan 0.000 0.488 225 A N 4.136 126.844 122.820 -0.187 0.000 2.340 225 A HA 0.539 4.859 4.320 0.001 0.000 0.268 225 A C 1.303 178.877 177.584 -0.018 0.000 1.100 225 A CA 0.091 52.034 52.037 -0.157 0.000 0.803 225 A CB 0.612 19.385 19.000 -0.378 0.000 1.043 225 A HN 1.073 nan 8.150 nan 0.000 0.488 226 G N 0.966 109.782 108.800 0.026 0.000 2.440 226 G HA2 0.350 4.310 3.960 0.001 0.000 0.218 226 G HA3 0.350 4.310 3.960 0.001 0.000 0.218 226 G C 1.219 176.178 174.900 0.099 0.000 1.154 226 G CA 1.061 46.185 45.100 0.040 0.000 0.767 226 G HN 2.399 nan 8.290 nan 0.000 0.552 227 G N -0.300 108.612 108.800 0.187 0.000 2.741 227 G HA2 -0.128 3.832 3.960 0.001 0.000 0.222 227 G HA3 -0.128 3.832 3.960 0.001 0.000 0.222 227 G C 0.112 175.089 174.900 0.128 0.000 1.364 227 G CA 0.088 45.331 45.100 0.239 0.000 0.866 227 G HN 1.107 nan 8.290 nan 0.000 0.555 228 K N -0.104 120.358 120.400 0.102 0.000 2.336 228 K HA 0.482 4.802 4.320 0.001 0.000 0.262 228 K C 0.508 177.115 176.600 0.012 0.000 0.992 228 K CA 0.144 56.464 56.287 0.054 0.000 0.927 228 K CB 0.481 33.009 32.500 0.047 0.000 0.956 228 K HN 0.573 nan 8.250 nan 0.000 0.495 229 K N 1.817 122.208 120.400 -0.014 0.000 2.484 229 K HA 0.071 4.392 4.320 0.001 0.000 0.280 229 K C -0.926 175.660 176.600 -0.023 0.000 1.013 229 K CA 0.436 56.701 56.287 -0.037 0.000 1.029 229 K CB 0.050 32.527 32.500 -0.038 0.000 0.902 229 K HN 0.605 nan 8.250 nan 0.000 0.481 230 L N 5.475 126.677 121.223 -0.035 0.000 2.309 230 L HA 0.541 4.881 4.340 0.001 0.000 0.261 230 L C -2.136 174.709 176.870 -0.042 0.000 1.021 230 L CA -2.873 51.947 54.840 -0.033 0.000 0.823 230 L CB 1.953 43.989 42.059 -0.037 0.000 1.366 230 L HN 0.567 nan 8.230 nan 0.000 0.423 231 P HA -0.001 nan 4.420 nan 0.000 0.262 231 P C -0.093 177.153 177.300 -0.089 0.000 1.182 231 P CA 0.144 63.215 63.100 -0.047 0.000 0.761 231 P CB 0.582 32.247 31.700 -0.059 0.000 0.795 232 E N 2.217 122.363 120.200 -0.091 0.000 2.136 232 E HA -0.256 4.095 4.350 0.001 0.000 0.202 232 E C 1.911 178.393 176.600 -0.198 0.000 1.019 232 E CA 1.459 57.744 56.400 -0.192 0.000 0.819 232 E CB -0.311 29.142 29.700 -0.412 0.000 0.739 232 E HN 0.377 nan 8.360 nan 0.000 0.458 233 R N 0.415 120.747 120.500 -0.280 0.000 2.081 233 R HA -0.132 4.209 4.340 0.001 0.000 0.235 233 R C 1.920 178.057 176.300 -0.270 0.000 1.131 233 R CA 1.468 57.276 56.100 -0.487 0.000 0.960 233 R CB -0.017 29.752 30.300 -0.886 0.000 0.856 233 R HN 0.302 nan 8.270 nan 0.000 0.436 234 E N -0.355 119.726 120.200 -0.199 0.000 2.107 234 E HA -0.112 4.238 4.350 0.001 0.000 0.191 234 E C 1.930 178.465 176.600 -0.109 0.000 0.982 234 E CA 0.859 57.179 56.400 -0.134 0.000 0.809 234 E CB -0.035 29.607 29.700 -0.097 0.000 0.756 234 E HN 0.350 nan 8.360 nan 0.000 0.459 235 A N 1.458 124.214 122.820 -0.107 0.000 1.908 235 A HA -0.184 4.136 4.320 0.001 0.000 0.218 235 A C 2.201 179.729 177.584 -0.093 0.000 1.181 235 A CA 1.160 53.141 52.037 -0.094 0.000 0.627 235 A CB -0.686 18.257 19.000 -0.095 0.000 0.818 235 A HN 0.134 nan 8.150 nan 0.000 0.445 236 L N -0.942 120.226 121.223 -0.091 0.000 2.083 236 L HA -0.153 4.187 4.340 0.001 0.000 0.209 236 L C 2.681 179.533 176.870 -0.029 0.000 1.083 236 L CA 1.219 56.030 54.840 -0.049 0.000 0.752 236 L CB -0.551 41.494 42.059 -0.023 0.000 0.899 236 L HN 0.350 nan 8.230 nan 0.000 0.433 237 E N 0.088 120.245 120.200 -0.071 0.000 2.077 237 E HA -0.261 4.089 4.350 0.001 0.000 0.193 237 E C 2.141 178.698 176.600 -0.072 0.000 0.989 237 E CA 1.329 57.695 56.400 -0.056 0.000 0.800 237 E CB -0.145 29.497 29.700 -0.096 0.000 0.746 237 E HN 0.440 nan 8.360 nan 0.000 0.452 238 M N -0.021 119.485 119.600 -0.156 0.000 2.080 238 M HA -0.216 4.264 4.480 0.001 0.000 0.260 238 M C 2.398 178.450 176.300 -0.413 0.000 1.068 238 M CA 1.531 56.623 55.300 -0.347 0.000 1.109 238 M CB -0.192 32.264 32.600 -0.240 0.000 1.342 238 M HN 0.185 nan 8.290 nan 0.000 0.405 239 C N -0.597 118.577 119.300 -0.211 0.000 2.413 239 C HA -0.216 4.244 4.460 0.001 0.000 0.276 239 C C 2.273 177.177 174.990 -0.143 0.000 1.236 239 C CA 0.958 59.871 59.018 -0.175 0.000 1.735 239 C CB -1.644 26.046 27.740 -0.084 0.000 2.031 239 C HN 0.886 nan 8.230 nan 0.000 0.474 240 W N 1.238 122.416 121.300 -0.203 0.000 2.335 240 W HA -0.184 4.476 4.660 0.001 0.000 0.311 240 W C 2.548 178.961 176.519 -0.176 0.000 1.213 240 W CA 1.582 58.838 57.345 -0.149 0.000 1.274 240 W CB -0.316 29.081 29.460 -0.105 0.000 1.148 240 W HN 0.287 nan 8.180 nan 0.000 0.498 241 Q N 0.329 120.178 119.800 0.082 0.000 2.061 241 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 241 Q C 2.379 178.186 176.000 -0.322 0.000 0.984 241 Q CA 2.095 57.851 55.803 -0.079 0.000 0.846 241 Q CB -1.525 27.097 28.738 -0.193 0.000 0.902 241 Q HN 0.450 nan 8.270 nan 0.000 0.421 242 A N 1.330 123.815 122.820 -0.557 0.000 1.865 242 A HA -0.191 4.129 4.320 0.001 0.000 0.217 242 A C 2.108 179.587 177.584 -0.177 0.000 1.191 242 A CA 1.552 53.312 52.037 -0.460 0.000 0.623 242 A CB -0.638 18.057 19.000 -0.509 0.000 0.826 242 A HN 0.284 nan 8.150 nan 0.000 0.444 243 I N 0.285 120.698 120.570 -0.261 0.000 2.226 243 I HA -0.212 3.958 4.170 0.001 0.000 0.245 243 I C 2.167 178.099 176.117 -0.309 0.000 1.100 243 I CA 2.179 63.331 61.300 -0.246 0.000 1.374 243 I CB -1.523 36.298 38.000 -0.298 0.000 1.057 243 I HN 0.442 nan 8.210 nan 0.000 0.413 244 D N 0.726 120.801 120.400 -0.541 0.000 2.178 244 D HA -0.213 4.427 4.640 0.001 0.000 0.201 244 D C 1.907 178.069 176.300 -0.230 0.000 0.980 244 D CA 1.196 54.849 54.000 -0.579 0.000 0.842 244 D CB 0.070 40.183 40.800 -1.145 0.000 0.948 244 D HN 0.401 nan 8.370 nan 0.000 0.472 245 Q N -1.380 118.374 119.800 -0.076 0.000 2.320 245 Q HA 0.304 4.645 4.340 0.001 0.000 0.201 245 Q C 0.917 176.996 176.000 0.132 0.000 0.910 245 Q CA 0.424 56.289 55.803 0.103 0.000 0.946 245 Q CB 0.998 29.923 28.738 0.311 0.000 1.062 245 Q HN 0.363 nan 8.270 nan 0.000 0.503 246 G N 0.140 108.977 108.800 0.062 0.000 2.192 246 G HA2 -0.180 3.780 3.960 0.001 0.000 0.193 246 G HA3 -0.180 3.780 3.960 0.001 0.000 0.193 246 G C 0.248 175.178 174.900 0.050 0.000 0.999 246 G CA -0.317 44.798 45.100 0.024 0.000 0.659 246 G HN 0.472 nan 8.290 nan 0.000 0.503 247 A N 0.390 123.302 122.820 0.153 0.000 2.466 247 A HA 0.624 4.945 4.320 0.001 0.000 0.238 247 A C 1.412 179.014 177.584 0.031 0.000 1.074 247 A CA 1.238 53.363 52.037 0.146 0.000 0.774 247 A CB 0.378 19.498 19.000 0.199 0.000 1.015 247 A HN 0.996 nan 8.150 nan 0.000 0.498 248 S N 0.223 115.948 115.700 0.040 0.000 2.577 248 S HA 0.482 4.952 4.470 0.001 0.000 0.219 248 S C 0.684 175.366 174.600 0.136 0.000 0.962 248 S CA 0.470 58.700 58.200 0.049 0.000 0.921 248 S CB -0.412 62.772 63.200 -0.026 0.000 0.789 248 S HN 1.802 nan 8.310 nan 0.000 0.497 249 G N 0.686 109.522 108.800 0.060 0.000 2.369 249 G HA2 0.305 4.266 3.960 0.001 0.000 0.293 249 G HA3 0.305 4.266 3.960 0.001 0.000 0.293 249 G C -1.434 173.461 174.900 -0.008 0.000 1.301 249 G CA -0.300 44.800 45.100 0.000 0.000 0.913 249 G HN 0.717 nan 8.290 nan 0.000 0.540 250 V N -2.555 117.336 119.914 -0.038 0.000 2.914 250 V HA 0.887 5.007 4.120 0.001 0.000 0.314 250 V C -1.180 174.903 176.094 -0.019 0.000 1.084 250 V CA -0.676 61.605 62.300 -0.032 0.000 0.963 250 V CB 2.298 34.092 31.823 -0.048 0.000 1.025 250 V HN 0.790 nan 8.190 nan 0.000 0.432 251 D N 4.095 124.485 120.400 -0.016 0.000 2.551 251 D HA 0.375 5.015 4.640 0.001 0.000 0.294 251 D C -0.009 176.314 176.300 0.038 0.000 1.201 251 D CA -0.306 53.697 54.000 0.005 0.000 0.941 251 D CB 0.361 41.149 40.800 -0.021 0.000 0.995 251 D HN 0.585 nan 8.370 nan 0.000 0.502 252 M N 0.788 120.420 119.600 0.054 0.000 2.233 252 M HA 0.351 4.831 4.480 0.001 0.000 0.350 252 M C 1.150 177.525 176.300 0.126 0.000 1.176 252 M CA 0.037 55.370 55.300 0.055 0.000 1.150 252 M CB 1.630 34.247 32.600 0.028 0.000 1.530 252 M HN 0.375 nan 8.290 nan 0.000 0.459 253 G N 2.347 111.193 108.800 0.076 0.000 2.467 253 G HA2 0.128 4.089 3.960 0.001 0.000 0.178 253 G HA3 0.128 4.089 3.960 0.001 0.000 0.178 253 G C 1.246 175.636 174.900 -0.851 0.000 1.461 253 G CA -0.210 44.943 45.100 0.089 0.000 0.675 253 G HN 0.640 nan 8.290 nan 0.000 0.659 254 R N 0.927 120.951 120.500 -0.794 0.000 2.081 254 R HA 0.018 4.358 4.340 0.001 0.000 0.235 254 R C 1.938 177.896 176.300 -0.569 0.000 1.131 254 R CA 1.245 56.763 56.100 -0.970 0.000 0.960 254 R CB -0.260 29.817 30.300 -0.373 0.000 0.856 254 R HN 0.217 nan 8.270 nan 0.000 0.436 255 N N 0.542 119.058 118.700 -0.306 0.000 2.573 255 N HA -0.062 4.678 4.740 0.001 0.000 0.187 255 N C 1.459 176.872 175.510 -0.162 0.000 1.107 255 N CA 0.944 53.885 53.050 -0.182 0.000 0.918 255 N CB 0.213 38.634 38.487 -0.110 0.000 0.966 255 N HN 0.336 nan 8.380 nan 0.000 0.448 256 I N -0.427 120.008 120.570 -0.224 0.000 2.962 256 I HA -0.066 4.105 4.170 0.001 0.000 0.246 256 I C 1.612 177.688 176.117 -0.067 0.000 1.091 256 I CA 0.274 61.515 61.300 -0.098 0.000 1.469 256 I CB -0.310 37.685 38.000 -0.009 0.000 1.324 256 I HN -0.074 nan 8.210 nan 0.000 0.461 257 F N 1.060 121.017 119.950 0.011 0.000 2.604 257 F HA 0.072 4.600 4.527 0.002 0.000 0.298 257 F C 1.841 177.621 175.800 -0.033 0.000 1.131 257 F CA 0.495 58.481 58.000 -0.023 0.000 1.457 257 F CB -1.107 37.872 39.000 -0.036 0.000 1.095 257 F HN 0.062 nan 8.300 nan 0.000 0.574 258 Q N 0.453 120.226 119.800 -0.046 0.000 2.247 258 Q HA 0.162 4.502 4.340 0.001 0.000 0.204 258 Q C 0.606 176.603 176.000 -0.005 0.000 0.872 258 Q CA -0.180 55.633 55.803 0.017 0.000 0.951 258 Q CB 0.346 29.055 28.738 -0.049 0.000 1.099 258 Q HN 0.392 nan 8.270 nan 0.000 0.501 259 S N 0.004 115.703 115.700 -0.001 0.000 2.632 259 S HA 0.058 4.529 4.470 0.001 0.000 0.271 259 S C 0.542 175.149 174.600 0.011 0.000 1.260 259 S CA -0.609 57.611 58.200 0.033 0.000 1.010 259 S CB 0.888 64.131 63.200 0.072 0.000 0.965 259 S HN 0.112 nan 8.310 nan 0.000 0.534 260 D N 0.708 121.101 120.400 -0.011 0.000 2.317 260 D HA 0.036 4.676 4.640 0.001 0.000 0.211 260 D C -0.024 175.973 176.300 -0.506 0.000 0.966 260 D CA 0.983 54.838 54.000 -0.242 0.000 0.876 260 D CB -0.044 40.581 40.800 -0.292 0.000 0.927 260 D HN 0.572 nan 8.370 nan 0.000 0.519 261 H N -0.898 118.224 119.070 0.087 0.000 2.429 261 H HA 0.183 4.739 4.556 0.001 0.000 0.231 261 H C -1.842 173.542 175.328 0.092 0.000 1.416 261 H CA -1.276 54.805 56.048 0.054 0.000 1.443 261 H CB 1.636 31.384 29.762 -0.022 0.000 1.591 261 H HN -0.047 nan 8.280 nan 0.000 0.507 262 P HA -0.180 nan 4.420 nan 0.000 0.213 262 P C 1.882 179.211 177.300 0.048 0.000 1.170 262 P CA 0.804 63.949 63.100 0.075 0.000 0.902 262 P CB 0.474 32.196 31.700 0.037 0.000 0.789 263 V N 0.145 120.046 119.914 -0.022 0.000 2.332 263 V HA -0.295 3.825 4.120 0.001 0.000 0.248 263 V C 2.505 178.536 176.094 -0.106 0.000 1.055 263 V CA 2.330 64.527 62.300 -0.171 0.000 1.038 263 V CB -1.838 29.814 31.823 -0.285 0.000 0.651 263 V HN 0.115 nan 8.190 nan 0.000 0.450 264 A N -0.391 122.430 122.820 0.003 0.000 1.883 264 A HA -0.299 4.021 4.320 0.001 0.000 0.217 264 A C 2.186 179.890 177.584 0.199 0.000 1.186 264 A CA 2.521 54.590 52.037 0.053 0.000 0.624 264 A CB -0.592 18.386 19.000 -0.037 0.000 0.822 264 A HN 0.487 nan 8.150 nan 0.000 0.444 265 M N -0.315 119.449 119.600 0.274 0.000 2.108 265 M HA -0.130 4.350 4.480 0.001 0.000 0.261 265 M C 2.073 178.426 176.300 0.089 0.000 1.066 265 M CA 1.916 57.320 55.300 0.174 0.000 1.107 265 M CB -0.606 32.053 32.600 0.098 0.000 1.356 265 M HN 0.444 nan 8.290 nan 0.000 0.406 266 M N -0.535 119.108 119.600 0.071 0.000 2.086 266 M HA -0.245 4.236 4.480 0.001 0.000 0.261 266 M C 2.054 178.406 176.300 0.087 0.000 1.067 266 M CA 1.831 57.175 55.300 0.073 0.000 1.116 266 M CB -0.628 32.017 32.600 0.074 0.000 1.348 266 M HN 0.224 nan 8.290 nan 0.000 0.407 267 K N 0.475 120.916 120.400 0.067 0.000 2.103 267 K HA -0.110 4.210 4.320 0.001 0.000 0.207 267 K C 2.140 178.808 176.600 0.112 0.000 1.048 267 K CA 1.459 57.801 56.287 0.091 0.000 0.930 267 K CB -0.336 32.195 32.500 0.053 0.000 0.716 267 K HN 0.303 nan 8.250 nan 0.000 0.444 268 A N 1.208 124.095 122.820 0.111 0.000 1.858 268 A HA -0.142 4.179 4.320 0.001 0.000 0.216 268 A C 2.421 180.063 177.584 0.098 0.000 1.190 268 A CA 1.602 53.707 52.037 0.113 0.000 0.617 268 A CB -0.840 18.230 19.000 0.116 0.000 0.827 268 A HN 0.069 nan 8.150 nan 0.000 0.443 269 V N 0.430 120.388 119.914 0.073 0.000 2.392 269 V HA -0.322 3.799 4.120 0.001 0.000 0.249 269 V C 2.726 178.857 176.094 0.062 0.000 1.059 269 V CA 2.175 64.505 62.300 0.050 0.000 1.051 269 V CB -0.908 30.935 31.823 0.032 0.000 0.658 269 V HN 0.581 nan 8.190 nan 0.000 0.455 270 Q N -0.195 119.672 119.800 0.111 0.000 2.050 270 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 270 Q C 2.530 178.636 176.000 0.177 0.000 0.980 270 Q CA 1.881 57.784 55.803 0.167 0.000 0.840 270 Q CB -0.552 28.318 28.738 0.220 0.000 0.898 270 Q HN 0.663 nan 8.270 nan 0.000 0.424 271 A N 0.712 123.663 122.820 0.219 0.000 1.892 271 A HA -0.164 4.156 4.320 0.001 0.000 0.218 271 A C 2.438 180.137 177.584 0.191 0.000 1.188 271 A CA 1.820 54.027 52.037 0.283 0.000 0.631 271 A CB -0.801 18.321 19.000 0.203 0.000 0.822 271 A HN 0.216 nan 8.150 nan 0.000 0.447 272 V N -0.722 119.266 119.914 0.125 0.000 2.358 272 V HA -0.196 3.924 4.120 0.001 0.000 0.246 272 V C 2.541 178.628 176.094 -0.012 0.000 1.047 272 V CA 1.911 64.272 62.300 0.102 0.000 1.035 272 V CB -0.649 31.238 31.823 0.106 0.000 0.658 272 V HN 0.373 nan 8.190 nan 0.000 0.452 273 V N -0.669 119.191 119.914 -0.091 0.000 2.283 273 V HA -0.175 3.946 4.120 0.001 0.000 0.243 273 V C 2.339 178.223 176.094 -0.349 0.000 1.039 273 V CA 1.857 64.007 62.300 -0.250 0.000 1.016 273 V CB -0.719 30.899 31.823 -0.343 0.000 0.650 273 V HN 0.592 nan 8.190 nan 0.000 0.449 274 H N -1.110 117.823 119.070 -0.228 0.000 2.497 274 H HA 0.116 4.672 4.556 0.001 0.000 0.282 274 H C 1.350 176.422 175.328 -0.426 0.000 1.003 274 H CA 1.130 56.934 56.048 -0.406 0.000 1.307 274 H CB 0.239 29.615 29.762 -0.644 0.000 1.437 274 H HN 0.522 nan 8.280 nan 0.000 0.544 275 H N 0.120 119.268 119.070 0.131 0.000 2.581 275 H HA 0.133 4.689 4.556 0.001 0.000 0.275 275 H C 0.212 175.586 175.328 0.077 0.000 1.126 275 H CA -0.335 55.770 56.048 0.096 0.000 1.097 275 H CB 0.412 30.230 29.762 0.094 0.000 1.626 275 H HN 0.142 nan 8.280 nan 0.000 0.565 276 N N 1.552 120.324 118.700 0.119 0.000 2.714 276 N HA -0.171 4.570 4.740 0.001 0.000 0.250 276 N C 0.048 175.676 175.510 0.196 0.000 1.117 276 N CA 0.694 53.809 53.050 0.109 0.000 0.719 276 N CB -0.621 37.919 38.487 0.090 0.000 1.081 276 N HN 0.476 nan 8.380 nan 0.000 0.557 277 E N 0.331 120.658 120.200 0.212 0.000 2.422 277 E HA 0.079 4.430 4.350 0.001 0.000 0.260 277 E C 0.955 177.742 176.600 0.312 0.000 1.108 277 E CA 0.348 56.877 56.400 0.216 0.000 0.943 277 E CB 0.500 30.309 29.700 0.181 0.000 0.961 277 E HN 0.422 nan 8.360 nan 0.000 0.443 278 T N -1.862 112.803 114.554 0.185 0.000 2.874 278 T HA 0.444 4.794 4.350 0.001 0.000 0.281 278 T C 1.236 175.909 174.700 -0.044 0.000 0.994 278 T CA -0.226 61.875 62.100 0.001 0.000 1.015 278 T CB 1.443 70.234 68.868 -0.128 0.000 1.028 278 T HN 0.379 nan 8.240 nan 0.000 0.523 279 A N 1.426 124.089 122.820 -0.262 0.000 1.883 279 A HA -0.119 4.202 4.320 0.001 0.000 0.217 279 A C 2.000 179.558 177.584 -0.043 0.000 1.186 279 A CA 1.924 53.888 52.037 -0.123 0.000 0.624 279 A CB -1.063 17.802 19.000 -0.225 0.000 0.822 279 A HN 0.914 nan 8.150 nan 0.000 0.444 280 D N -0.709 119.642 120.400 -0.081 0.000 2.077 280 D HA -0.116 4.525 4.640 0.001 0.000 0.196 280 D C 2.154 178.498 176.300 0.072 0.000 0.986 280 D CA 0.910 54.915 54.000 0.007 0.000 0.829 280 D CB -0.415 40.362 40.800 -0.039 0.000 0.983 280 D HN 0.120 nan 8.370 nan 0.000 0.453 281 R N 0.795 121.314 120.500 0.032 0.000 2.119 281 R HA -0.110 4.230 4.340 0.001 0.000 0.246 281 R C 2.125 178.470 176.300 0.076 0.000 1.146 281 R CA 1.349 57.478 56.100 0.048 0.000 0.962 281 R CB -0.981 29.345 30.300 0.043 0.000 0.863 281 R HN 0.209 nan 8.270 nan 0.000 0.442 282 A N -0.403 122.475 122.820 0.097 0.000 1.898 282 A HA -0.201 4.119 4.320 0.001 0.000 0.216 282 A C 2.100 179.777 177.584 0.156 0.000 1.181 282 A CA 1.280 53.388 52.037 0.119 0.000 0.620 282 A CB -0.821 18.253 19.000 0.122 0.000 0.819 282 A HN 0.413 nan 8.150 nan 0.000 0.442 283 Y N 1.129 121.450 120.300 0.034 0.000 2.207 283 Y HA -0.213 4.337 4.550 0.001 0.000 0.287 283 Y C 2.158 178.129 175.900 0.119 0.000 1.156 283 Y CA 2.134 60.274 58.100 0.067 0.000 1.182 283 Y CB -0.292 38.176 38.460 0.014 0.000 0.979 283 Y HN 0.520 nan 8.280 nan 0.000 0.521 284 E N -0.578 119.639 120.200 0.028 0.000 2.152 284 E HA -0.173 4.177 4.350 0.001 0.000 0.192 284 E C 2.165 178.723 176.600 -0.069 0.000 0.983 284 E CA 0.693 57.055 56.400 -0.063 0.000 0.818 284 E CB -0.258 29.438 29.700 -0.006 0.000 0.758 284 E HN 0.342 nan 8.360 nan 0.000 0.467 285 L N 0.582 121.802 121.223 -0.005 0.000 2.131 285 L HA -0.193 4.147 4.340 0.001 0.000 0.210 285 L C 2.123 178.980 176.870 -0.021 0.000 1.092 285 L CA 1.781 56.620 54.840 -0.002 0.000 0.759 285 L CB -0.516 41.570 42.059 0.047 0.000 0.903 285 L HN 0.226 nan 8.230 nan 0.000 0.435 286 Y N 0.252 120.457 120.300 -0.159 0.000 2.263 286 Y HA -0.129 4.421 4.550 0.001 0.000 0.292 286 Y C 2.373 178.086 175.900 -0.311 0.000 1.130 286 Y CA 1.351 59.327 58.100 -0.207 0.000 1.179 286 Y CB -0.160 38.185 38.460 -0.193 0.000 0.998 286 Y HN 0.105 nan 8.280 nan 0.000 0.532 287 L N -0.025 120.926 121.223 -0.453 0.000 2.291 287 L HA -0.116 4.224 4.340 0.001 0.000 0.214 287 L C 2.456 179.106 176.870 -0.367 0.000 1.120 287 L CA 1.238 55.779 54.840 -0.499 0.000 0.799 287 L CB -0.657 41.171 42.059 -0.385 0.000 0.925 287 L HN 0.336 nan 8.230 nan 0.000 0.446 288 S N -1.685 113.856 115.700 -0.266 0.000 2.489 288 S HA 0.011 4.482 4.470 0.001 0.000 0.228 288 S C 0.739 175.210 174.600 -0.214 0.000 0.995 288 S CA 0.067 58.150 58.200 -0.195 0.000 0.934 288 S CB 0.080 63.206 63.200 -0.123 0.000 0.771 288 S HN 0.357 nan 8.310 nan 0.000 0.522 289 E N 0.000 120.028 120.200 -0.287 0.000 2.725 289 E HA 0.000 4.350 4.350 0.001 0.000 0.291 289 E CA 0.000 56.227 56.400 -0.288 0.000 0.976 289 E CB 0.000 29.583 29.700 -0.196 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440