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 1qr6_1_A DATA FIRST_RESID 23 DATA SEQUENCE EKGKPLXLNP RTNKGXAFTL QERQXLGLQG LLPPKIETQD IQALRFHRNL DATA SEQUENCE KKXTSPLEKY IYIXGIQERN EKLFYRILQD DIESLXPIVY TPTVGLACSQ DATA SEQUENCE YGHIFRRPKG LFISISDRGH VRSIVDNWPE NHVKAVVVTD GERILGLGDL DATA SEQUENCE GVYGXGIPVG KLCLYTACAG IRPDRCLPVC IDVGTDNIAL LKDPFYXGLY DATA SEQUENCE QKRDRTQQYD DLIDEFXKAI TDRYGRNTLI QFEDFGNHNA FRFLRKYREK DATA SEQUENCE YCTFNDDIQG TAAVALAGLL AAQKVISKPI SEHKILFLGA GEAALGIANL DATA SEQUENCE IVXSXVENGL SEQEAQKKIW XFDKYGLLVK GRKAKIDSYQ EPFTHSAPES DATA SEQUENCE IPDTFEDAVN ILKPSTIIGV AGAGRLFTPD VIRAXASINE RPVIFALSNP DATA SEQUENCE TAQAECTAEE AYTLTEGRCL FASGSPFGPV KLTDGRVFTP GQGNNVYIFP DATA SEQUENCE GVALAVILCN TRHISDSVFL EAAKALTSQL TDEELAQGRL YPPLANIQEV DATA SEQUENCE SINIAIKVTE YLYANKXAFR YPEPEDKAKY VKERTWRSEY DSLLPDVYEW DATA SEQUENCE P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.587 176.600 -0.021 0.000 1.382 23 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 23 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 24 K N -0.126 120.250 120.400 -0.039 0.000 2.672 24 K HA 0.626 4.944 4.320 -0.004 0.000 0.295 24 K C -0.002 176.550 176.600 -0.079 0.000 1.042 24 K CA -0.560 55.684 56.287 -0.071 0.000 0.869 24 K CB 1.343 33.803 32.500 -0.068 0.000 1.541 24 K HN 0.749 nan 8.250 nan 0.000 0.396 25 G N 0.992 109.723 108.800 -0.116 0.000 2.752 25 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.234 25 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.234 25 G C 0.498 175.346 174.900 -0.086 0.000 1.367 25 G CA 0.420 45.459 45.100 -0.101 0.000 0.879 25 G HN 0.920 nan 8.290 nan 0.000 0.563 26 K N 0.583 120.946 120.400 -0.062 0.000 2.137 26 K HA -0.236 4.082 4.320 -0.004 0.000 0.216 26 K C 0.118 176.705 176.600 -0.022 0.000 1.052 26 K CA 2.694 58.958 56.287 -0.038 0.000 0.939 26 K CB -0.973 31.511 32.500 -0.027 0.000 0.724 26 K HN 0.379 nan 8.250 nan 0.000 0.465 27 P HA -0.152 nan 4.420 nan 0.000 0.217 27 P C 0.547 177.851 177.300 0.007 0.000 1.148 27 P CA 0.696 63.790 63.100 -0.010 0.000 0.828 27 P CB 0.054 31.745 31.700 -0.015 0.000 0.783 31 N N 1.863 120.579 118.700 0.026 0.000 2.476 31 N HA 0.357 5.095 4.740 -0.004 0.000 0.257 31 N C -1.927 173.601 175.510 0.030 0.000 0.970 31 N CA -1.976 51.085 53.050 0.019 0.000 0.938 31 N CB 1.989 40.493 38.487 0.028 0.000 1.144 31 N HN -0.218 nan 8.380 nan 0.000 0.500 32 P HA -0.103 nan 4.420 nan 0.000 0.218 32 P C 1.020 178.356 177.300 0.059 0.000 1.148 32 P CA 1.102 64.210 63.100 0.013 0.000 0.822 32 P CB 0.369 32.053 31.700 -0.028 0.000 0.784 33 R N -0.710 119.825 120.500 0.059 0.000 2.092 33 R HA -0.043 4.295 4.340 -0.004 0.000 0.231 33 R C 2.094 178.466 176.300 0.121 0.000 1.119 33 R CA 2.142 58.301 56.100 0.099 0.000 0.970 33 R CB -1.413 28.926 30.300 0.066 0.000 0.864 33 R HN 0.367 nan 8.270 nan 0.000 0.440 34 T N -1.938 112.674 114.554 0.095 0.000 3.033 34 T HA -0.011 4.336 4.350 -0.004 0.000 0.248 34 T C 0.974 175.715 174.700 0.069 0.000 1.040 34 T CA -0.352 61.812 62.100 0.107 0.000 1.133 34 T CB -0.363 68.583 68.868 0.130 0.000 0.895 34 T HN -0.013 nan 8.240 nan 0.000 0.465 35 N N 2.467 121.213 118.700 0.076 0.000 2.294 35 N HA -0.014 4.723 4.740 -0.004 0.000 0.263 35 N C 0.249 175.596 175.510 -0.272 0.000 1.281 35 N CA 0.470 53.534 53.050 0.024 0.000 0.846 35 N CB 0.377 38.899 38.487 0.058 0.000 1.061 35 N HN 0.436 nan 8.380 nan 0.000 0.478 36 K N 2.325 122.230 120.400 -0.825 0.000 2.469 36 K HA 0.219 4.537 4.320 -0.004 0.000 0.204 36 K C 0.797 176.999 176.600 -0.662 0.000 1.047 36 K CA -0.044 55.575 56.287 -1.113 0.000 1.072 36 K CB 0.231 31.596 32.500 -1.892 0.000 0.863 36 K HN 0.788 nan 8.250 nan 0.000 0.530 40 F N 3.259 123.124 119.950 -0.142 0.000 2.623 40 F HA 0.263 4.787 4.527 -0.005 0.000 0.383 40 F C 1.765 177.530 175.800 -0.058 0.000 1.077 40 F CA 1.390 59.322 58.000 -0.113 0.000 1.268 40 F CB 0.767 39.714 39.000 -0.088 0.000 1.053 40 F HN 0.334 nan 8.300 nan 0.000 0.571 41 T N 1.680 116.332 114.554 0.164 0.000 2.788 41 T HA 0.115 4.463 4.350 -0.004 0.000 0.287 41 T C 0.997 175.741 174.700 0.072 0.000 1.007 41 T CA -0.976 61.178 62.100 0.090 0.000 1.005 41 T CB 1.014 69.921 68.868 0.065 0.000 1.012 41 T HN 0.562 nan 8.240 nan 0.000 0.530 42 L N 0.681 121.930 121.223 0.044 0.000 2.012 42 L HA -0.119 4.219 4.340 -0.004 0.000 0.210 42 L C 2.827 179.703 176.870 0.010 0.000 1.073 42 L CA 1.802 56.656 54.840 0.023 0.000 0.748 42 L CB -1.069 41.001 42.059 0.018 0.000 0.891 42 L HN 0.707 nan 8.230 nan 0.000 0.431 43 Q N -0.200 119.610 119.800 0.016 0.000 2.030 43 Q HA -0.263 4.075 4.340 -0.004 0.000 0.204 43 Q C 2.153 178.152 176.000 -0.003 0.000 0.986 43 Q CA 2.348 58.156 55.803 0.007 0.000 0.843 43 Q CB -0.288 28.461 28.738 0.017 0.000 0.904 43 Q HN 0.692 nan 8.270 nan 0.000 0.420 44 E N 0.176 120.385 120.200 0.017 0.000 2.085 44 E HA -0.189 4.158 4.350 -0.004 0.000 0.194 44 E C 2.172 178.711 176.600 -0.101 0.000 0.994 44 E CA 0.886 57.284 56.400 -0.003 0.000 0.801 44 E CB -0.107 29.658 29.700 0.107 0.000 0.743 44 E HN 0.257 nan 8.360 nan 0.000 0.453 45 R N 0.971 121.416 120.500 -0.092 0.000 2.073 45 R HA -0.078 4.260 4.340 -0.004 0.000 0.234 45 R C 1.404 177.637 176.300 -0.112 0.000 1.134 45 R CA 0.899 56.911 56.100 -0.147 0.000 0.952 45 R CB -0.206 30.050 30.300 -0.074 0.000 0.850 45 R HN 0.191 nan 8.270 nan 0.000 0.433 49 G N 1.079 109.807 108.800 -0.120 0.000 2.182 49 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.248 49 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.248 49 G C 0.611 175.436 174.900 -0.125 0.000 1.042 49 G CA 0.635 45.673 45.100 -0.103 0.000 0.775 49 G HN 0.345 nan 8.290 nan 0.000 0.501 50 L N -1.241 119.888 121.223 -0.158 0.000 2.781 50 L HA 0.356 4.694 4.340 -0.004 0.000 0.245 50 L C 1.257 178.064 176.870 -0.106 0.000 1.118 50 L CA -0.190 54.550 54.840 -0.168 0.000 0.918 50 L CB 0.163 42.036 42.059 -0.309 0.000 1.246 50 L HN 0.232 nan 8.230 nan 0.000 0.526 51 Q N 1.720 121.467 119.800 -0.087 0.000 2.262 51 Q HA 0.286 4.624 4.340 -0.004 0.000 0.298 51 Q C 1.111 177.087 176.000 -0.041 0.000 1.083 51 Q CA 1.490 57.261 55.803 -0.053 0.000 0.962 51 Q CB 0.387 29.099 28.738 -0.044 0.000 1.104 51 Q HN 0.392 nan 8.270 nan 0.000 0.376 52 G N 3.076 111.859 108.800 -0.027 0.000 2.259 52 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 52 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 52 G C 0.456 175.346 174.900 -0.017 0.000 1.001 52 G CA 0.187 45.276 45.100 -0.020 0.000 0.627 52 G HN 0.570 nan 8.290 nan 0.000 0.501 53 L N 0.469 121.677 121.223 -0.024 0.000 2.567 53 L HA 0.501 4.839 4.340 -0.004 0.000 0.225 53 L C 0.832 177.703 176.870 0.002 0.000 1.119 53 L CA 0.335 55.165 54.840 -0.017 0.000 0.871 53 L CB 0.035 42.075 42.059 -0.031 0.000 1.036 53 L HN 0.156 nan 8.230 nan 0.000 0.459 54 L N -0.416 120.811 121.223 0.007 0.000 2.370 54 L HA 0.500 4.838 4.340 -0.004 0.000 0.266 54 L C -2.269 174.618 176.870 0.028 0.000 1.002 54 L CA -2.000 52.859 54.840 0.032 0.000 0.818 54 L CB 1.721 43.813 42.059 0.054 0.000 1.325 54 L HN -0.249 nan 8.230 nan 0.000 0.418 55 P HA 0.050 nan 4.420 nan 0.000 0.266 55 P C -2.121 175.196 177.300 0.029 0.000 1.195 55 P CA -0.784 62.333 63.100 0.028 0.000 0.768 55 P CB -0.083 31.636 31.700 0.033 0.000 0.838 56 P HA -0.093 nan 4.420 nan 0.000 0.296 56 P C 0.026 177.340 177.300 0.023 0.000 1.447 56 P CA 1.107 64.219 63.100 0.019 0.000 0.750 56 P CB 0.159 31.867 31.700 0.012 0.000 1.451 57 K N 0.898 121.317 120.400 0.032 0.000 2.316 57 K HA 0.390 4.707 4.320 -0.004 0.000 0.251 57 K C -0.669 175.959 176.600 0.045 0.000 0.934 57 K CA -0.947 55.361 56.287 0.034 0.000 0.802 57 K CB 1.627 34.146 32.500 0.033 0.000 1.171 57 K HN -0.153 nan 8.250 nan 0.000 0.426 58 I N 3.555 124.151 120.570 0.043 0.000 2.321 58 I HA 0.304 4.471 4.170 -0.004 0.000 0.291 58 I C 0.034 176.182 176.117 0.052 0.000 0.998 58 I CA -0.349 60.981 61.300 0.050 0.000 1.227 58 I CB 1.350 39.377 38.000 0.045 0.000 1.368 58 I HN 0.608 nan 8.210 nan 0.000 0.466 59 E N 3.648 123.885 120.200 0.062 0.000 2.299 59 E HA 0.507 4.855 4.350 -0.004 0.000 0.265 59 E C -0.387 176.264 176.600 0.085 0.000 0.911 59 E CA -0.694 55.750 56.400 0.073 0.000 0.789 59 E CB 2.557 32.310 29.700 0.090 0.000 1.246 59 E HN 0.634 nan 8.360 nan 0.000 0.427 60 T N -1.878 112.730 114.554 0.091 0.000 2.912 60 T HA 0.110 4.458 4.350 -0.004 0.000 0.280 60 T C 0.933 175.716 174.700 0.138 0.000 0.989 60 T CA -0.695 61.468 62.100 0.105 0.000 0.995 60 T CB 1.572 70.481 68.868 0.068 0.000 1.077 60 T HN 0.492 nan 8.240 nan 0.000 0.531 61 Q N -0.328 119.558 119.800 0.143 0.000 2.291 61 Q HA -0.150 4.188 4.340 -0.004 0.000 0.205 61 Q C 0.932 176.945 176.000 0.022 0.000 0.970 61 Q CA 1.329 57.169 55.803 0.062 0.000 0.876 61 Q CB -0.073 28.542 28.738 -0.204 0.000 0.935 61 Q HN 0.658 nan 8.270 nan 0.000 0.455 62 D N 0.134 120.551 120.400 0.028 0.000 2.123 62 D HA -0.092 4.546 4.640 -0.004 0.000 0.200 62 D C 1.732 178.065 176.300 0.055 0.000 0.976 62 D CA 0.891 54.903 54.000 0.020 0.000 0.831 62 D CB -0.044 40.762 40.800 0.010 0.000 0.974 62 D HN 0.294 nan 8.370 nan 0.000 0.469 63 I N 0.907 121.521 120.570 0.073 0.000 2.315 63 I HA -0.245 3.923 4.170 -0.004 0.000 0.248 63 I C 2.435 178.633 176.117 0.136 0.000 1.117 63 I CA 0.933 62.284 61.300 0.084 0.000 1.404 63 I CB -0.099 37.946 38.000 0.074 0.000 1.071 63 I HN -0.033 nan 8.210 nan 0.000 0.419 64 Q N 0.588 120.498 119.800 0.185 0.000 1.993 64 Q HA -0.220 4.118 4.340 -0.004 0.000 0.202 64 Q C 2.527 178.791 176.000 0.441 0.000 0.984 64 Q CA 1.870 57.877 55.803 0.339 0.000 0.837 64 Q CB -0.427 28.486 28.738 0.292 0.000 0.902 64 Q HN 0.578 nan 8.270 nan 0.000 0.423 65 A N 1.114 124.072 122.820 0.231 0.000 1.892 65 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 65 A C 2.078 179.811 177.584 0.249 0.000 1.188 65 A CA 1.403 53.557 52.037 0.194 0.000 0.631 65 A CB -0.794 18.236 19.000 0.051 0.000 0.822 65 A HN 0.330 nan 8.150 nan 0.000 0.447 66 L N 0.147 121.470 121.223 0.168 0.000 2.042 66 L HA -0.183 4.154 4.340 -0.004 0.000 0.210 66 L C 2.509 179.482 176.870 0.172 0.000 1.076 66 L CA 2.483 57.411 54.840 0.148 0.000 0.749 66 L CB -0.870 41.240 42.059 0.085 0.000 0.893 66 L HN 0.586 nan 8.230 nan 0.000 0.432 67 R N -1.518 119.060 120.500 0.130 0.000 2.066 67 R HA -0.181 4.157 4.340 -0.004 0.000 0.232 67 R C 2.330 178.597 176.300 -0.054 0.000 1.131 67 R CA 1.776 57.858 56.100 -0.030 0.000 0.955 67 R CB -0.512 29.665 30.300 -0.205 0.000 0.851 67 R HN 0.312 nan 8.270 nan 0.000 0.432 68 F N 0.316 120.355 119.950 0.149 0.000 2.293 68 F HA -0.116 4.409 4.527 -0.003 0.000 0.300 68 F C 2.599 178.528 175.800 0.214 0.000 1.086 68 F CA 1.375 59.498 58.000 0.206 0.000 1.375 68 F CB -0.658 38.403 39.000 0.101 0.000 1.045 68 F HN 0.249 nan 8.300 nan 0.000 0.516 69 H N 1.290 120.508 119.070 0.247 0.000 2.276 69 H HA -0.074 4.480 4.556 -0.004 0.000 0.301 69 H C 2.315 177.711 175.328 0.114 0.000 1.073 69 H CA 1.627 57.770 56.048 0.158 0.000 1.311 69 H CB -0.030 29.794 29.762 0.105 0.000 1.379 69 H HN 0.116 nan 8.280 nan 0.000 0.494 70 R N 0.459 120.988 120.500 0.050 0.000 2.103 70 R HA -0.143 4.195 4.340 -0.004 0.000 0.242 70 R C 2.293 178.549 176.300 -0.074 0.000 1.142 70 R CA 1.426 57.503 56.100 -0.038 0.000 0.960 70 R CB -0.489 29.831 30.300 0.033 0.000 0.858 70 R HN 0.601 nan 8.270 nan 0.000 0.439 71 N N 0.763 119.448 118.700 -0.026 0.000 2.069 71 N HA -0.176 4.562 4.740 -0.004 0.000 0.191 71 N C 1.947 177.414 175.510 -0.073 0.000 1.031 71 N CA 0.873 53.885 53.050 -0.064 0.000 0.852 71 N CB -0.124 38.343 38.487 -0.034 0.000 1.018 71 N HN 0.100 nan 8.380 nan 0.000 0.423 72 L N 1.843 123.088 121.223 0.037 0.000 2.275 72 L HA -0.133 4.205 4.340 -0.004 0.000 0.215 72 L C 2.370 179.200 176.870 -0.066 0.000 1.119 72 L CA 1.112 55.977 54.840 0.042 0.000 0.790 72 L CB -0.120 42.038 42.059 0.165 0.000 0.919 72 L HN 0.103 nan 8.230 nan 0.000 0.443 73 K N 0.269 120.567 120.400 -0.170 0.000 2.001 73 K HA -0.127 4.191 4.320 -0.004 0.000 0.208 73 K C 0.696 177.242 176.600 -0.090 0.000 1.048 73 K CA 0.918 57.105 56.287 -0.166 0.000 0.932 73 K CB 0.031 32.395 32.500 -0.228 0.000 0.715 73 K HN 0.225 nan 8.250 nan 0.000 0.437 77 S N 3.443 119.147 115.700 0.007 0.000 2.565 77 S HA 0.324 4.792 4.470 -0.004 0.000 0.276 77 S C -1.936 172.685 174.600 0.035 0.000 1.326 77 S CA -0.897 57.313 58.200 0.016 0.000 1.045 77 S CB 1.103 64.312 63.200 0.016 0.000 0.918 77 S HN 0.129 nan 8.310 nan 0.000 0.505 78 P HA -0.054 nan 4.420 nan 0.000 0.217 78 P C 1.602 178.959 177.300 0.095 0.000 1.150 78 P CA 0.414 63.549 63.100 0.059 0.000 0.832 78 P CB -0.026 31.692 31.700 0.030 0.000 0.787 79 L N 0.141 121.402 121.223 0.064 0.000 2.083 79 L HA -0.163 4.175 4.340 -0.004 0.000 0.209 79 L C 2.383 179.356 176.870 0.171 0.000 1.083 79 L CA 1.883 56.776 54.840 0.088 0.000 0.752 79 L CB -1.061 41.017 42.059 0.032 0.000 0.899 79 L HN -0.066 nan 8.230 nan 0.000 0.433 80 E N -0.421 119.848 120.200 0.115 0.000 2.023 80 E HA -0.275 4.073 4.350 -0.004 0.000 0.196 80 E C 2.089 178.791 176.600 0.169 0.000 1.003 80 E CA 1.559 58.024 56.400 0.110 0.000 0.809 80 E CB -0.036 29.693 29.700 0.049 0.000 0.755 80 E HN 0.442 nan 8.360 nan 0.000 0.449 81 K N -0.183 120.314 120.400 0.161 0.000 2.144 81 K HA -0.248 4.070 4.320 -0.004 0.000 0.209 81 K C 2.170 178.924 176.600 0.256 0.000 1.047 81 K CA 1.730 58.142 56.287 0.208 0.000 0.927 81 K CB -0.582 32.014 32.500 0.158 0.000 0.716 81 K HN 0.380 nan 8.250 nan 0.000 0.454 82 Y N 1.724 122.089 120.300 0.109 0.000 2.184 82 Y HA -0.169 4.379 4.550 -0.003 0.000 0.290 82 Y C 2.082 178.031 175.900 0.082 0.000 1.129 82 Y CA 1.082 59.239 58.100 0.096 0.000 1.144 82 Y CB -0.036 38.471 38.460 0.079 0.000 0.995 82 Y HN -0.151 nan 8.280 nan 0.000 0.513 83 I N -0.011 120.688 120.570 0.214 0.000 2.163 83 I HA -0.304 3.864 4.170 -0.004 0.000 0.243 83 I C 2.254 178.396 176.117 0.041 0.000 1.085 83 I CA 1.463 62.805 61.300 0.070 0.000 1.347 83 I CB -1.989 36.092 38.000 0.136 0.000 1.044 83 I HN 0.335 nan 8.210 nan 0.000 0.408 84 Y N 1.403 121.696 120.300 -0.011 0.000 2.070 84 Y HA -0.112 4.436 4.550 -0.003 0.000 0.280 84 Y C 1.838 177.724 175.900 -0.023 0.000 1.148 84 Y CA 0.582 58.684 58.100 0.003 0.000 1.125 84 Y CB -0.482 38.008 38.460 0.049 0.000 0.975 84 Y HN -0.004 nan 8.280 nan 0.000 0.492 88 I N 1.677 122.016 120.570 -0.385 0.000 2.406 88 I HA -0.067 4.101 4.170 -0.004 0.000 0.249 88 I C 2.796 178.678 176.117 -0.391 0.000 1.122 88 I CA 1.870 62.942 61.300 -0.379 0.000 1.431 88 I CB 0.029 37.778 38.000 -0.418 0.000 1.087 88 I HN 0.358 nan 8.210 nan 0.000 0.424 89 Q N 2.109 121.486 119.800 -0.705 0.000 2.291 89 Q HA -0.230 4.108 4.340 -0.004 0.000 0.205 89 Q C 1.617 177.316 176.000 -0.503 0.000 0.970 89 Q CA 1.814 57.025 55.803 -0.988 0.000 0.876 89 Q CB -0.524 26.931 28.738 -2.139 0.000 0.935 89 Q HN 0.708 nan 8.270 nan 0.000 0.455 90 E N -0.301 119.665 120.200 -0.391 0.000 2.479 90 E HA 0.058 4.406 4.350 -0.004 0.000 0.193 90 E C 1.278 177.779 176.600 -0.165 0.000 1.049 90 E CA -0.132 56.119 56.400 -0.247 0.000 0.870 90 E CB 0.282 29.841 29.700 -0.235 0.000 0.944 90 E HN 0.372 nan 8.360 nan 0.000 0.492 91 R N -0.387 120.017 120.500 -0.161 0.000 2.492 91 R HA 0.202 4.540 4.340 -0.004 0.000 0.219 91 R C 0.049 176.313 176.300 -0.060 0.000 0.886 91 R CA 0.042 56.085 56.100 -0.095 0.000 1.003 91 R CB 0.600 30.847 30.300 -0.088 0.000 1.345 91 R HN -0.039 nan 8.270 nan 0.000 0.631 92 N N 1.065 119.721 118.700 -0.073 0.000 2.932 92 N HA 0.005 4.742 4.740 -0.004 0.000 0.242 92 N C -0.330 175.213 175.510 0.055 0.000 1.351 92 N CA -0.009 53.042 53.050 0.003 0.000 0.785 92 N CB 1.288 39.771 38.487 -0.007 0.000 1.501 92 N HN 0.028 nan 8.380 nan 0.000 0.584 93 E N 1.914 122.183 120.200 0.115 0.000 2.058 93 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 93 E C 1.008 177.856 176.600 0.414 0.000 0.997 93 E CA 1.233 57.779 56.400 0.243 0.000 0.801 93 E CB 0.338 30.188 29.700 0.250 0.000 0.746 93 E HN 0.393 nan 8.360 nan 0.000 0.450 94 K N 0.393 121.022 120.400 0.381 0.000 2.009 94 K HA -0.194 4.123 4.320 -0.004 0.000 0.210 94 K C 2.270 178.906 176.600 0.060 0.000 1.049 94 K CA 0.895 57.360 56.287 0.297 0.000 0.929 94 K CB -0.719 31.867 32.500 0.143 0.000 0.714 94 K HN 0.192 nan 8.250 nan 0.000 0.440 95 L N 1.073 122.288 121.223 -0.014 0.000 2.012 95 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 95 L C 2.263 179.074 176.870 -0.098 0.000 1.073 95 L CA 1.548 56.314 54.840 -0.124 0.000 0.748 95 L CB -0.877 41.113 42.059 -0.116 0.000 0.891 95 L HN 0.117 nan 8.230 nan 0.000 0.431 96 F N -0.350 119.469 119.950 -0.217 0.000 2.065 96 F HA -0.320 4.205 4.527 -0.002 0.000 0.298 96 F C 2.153 177.779 175.800 -0.291 0.000 1.112 96 F CA 2.024 59.833 58.000 -0.319 0.000 1.212 96 F CB -0.943 37.806 39.000 -0.418 0.000 0.975 96 F HN 0.197 nan 8.300 nan 0.000 0.476 97 Y N -0.472 119.670 120.300 -0.264 0.000 2.373 97 Y HA -0.119 4.428 4.550 -0.005 0.000 0.293 97 Y C 2.542 178.318 175.900 -0.206 0.000 1.129 97 Y CA 0.960 58.883 58.100 -0.295 0.000 1.226 97 Y CB -0.372 38.169 38.460 0.136 0.000 1.000 97 Y HN 0.016 nan 8.280 nan 0.000 0.549 98 R N 1.097 121.561 120.500 -0.059 0.000 2.062 98 R HA -0.127 4.210 4.340 -0.004 0.000 0.231 98 R C 1.816 178.047 176.300 -0.115 0.000 1.136 98 R CA 1.724 57.758 56.100 -0.110 0.000 0.948 98 R CB -1.057 29.139 30.300 -0.173 0.000 0.845 98 R HN 0.358 nan 8.270 nan 0.000 0.430 99 I N 0.317 120.803 120.570 -0.141 0.000 2.142 99 I HA -0.244 3.924 4.170 -0.004 0.000 0.240 99 I C 2.045 178.095 176.117 -0.112 0.000 1.078 99 I CA 1.029 62.271 61.300 -0.096 0.000 1.343 99 I CB -0.387 37.561 38.000 -0.087 0.000 1.046 99 I HN 0.208 nan 8.210 nan 0.000 0.405 100 L N 0.470 121.545 121.223 -0.247 0.000 2.081 100 L HA -0.272 4.066 4.340 -0.004 0.000 0.212 100 L C 2.241 179.050 176.870 -0.102 0.000 1.080 100 L CA 1.952 56.650 54.840 -0.237 0.000 0.754 100 L CB -0.796 40.952 42.059 -0.519 0.000 0.893 100 L HN 0.330 nan 8.230 nan 0.000 0.433 101 Q N -1.572 118.181 119.800 -0.078 0.000 2.398 101 Q HA -0.082 4.256 4.340 -0.004 0.000 0.204 101 Q C 1.365 177.340 176.000 -0.041 0.000 0.932 101 Q CA 0.716 56.496 55.803 -0.038 0.000 0.916 101 Q CB 0.127 28.851 28.738 -0.023 0.000 1.024 101 Q HN 0.457 nan 8.270 nan 0.000 0.504 102 D N 0.710 121.080 120.400 -0.050 0.000 2.269 102 D HA -0.066 4.571 4.640 -0.004 0.000 0.208 102 D C -0.068 176.211 176.300 -0.035 0.000 0.963 102 D CA 1.084 55.052 54.000 -0.053 0.000 0.864 102 D CB 0.237 40.997 40.800 -0.067 0.000 0.936 102 D HN 0.013 nan 8.370 nan 0.000 0.505 103 D N -0.705 119.693 120.400 -0.003 0.000 2.849 103 D HA 0.095 4.733 4.640 -0.004 0.000 0.314 103 D C 0.938 177.253 176.300 0.024 0.000 1.210 103 D CA -0.335 53.683 54.000 0.029 0.000 0.756 103 D CB 0.074 40.932 40.800 0.097 0.000 1.222 103 D HN -0.138 nan 8.370 nan 0.000 0.521 104 I N 0.885 121.458 120.570 0.005 0.000 2.127 104 I HA -0.159 4.009 4.170 -0.004 0.000 0.241 104 I C 2.051 178.173 176.117 0.009 0.000 1.075 104 I CA 1.728 63.029 61.300 0.002 0.000 1.334 104 I CB 0.125 38.119 38.000 -0.009 0.000 1.040 104 I HN 0.321 nan 8.210 nan 0.000 0.405 105 E N -0.171 120.034 120.200 0.007 0.000 2.058 105 E HA -0.233 4.115 4.350 -0.004 0.000 0.194 105 E C 2.122 178.733 176.600 0.018 0.000 0.997 105 E CA 1.841 58.243 56.400 0.004 0.000 0.801 105 E CB -0.109 29.596 29.700 0.009 0.000 0.746 105 E HN 0.668 nan 8.360 nan 0.000 0.450 106 S N -0.046 115.674 115.700 0.034 0.000 2.436 106 S HA 0.006 4.474 4.470 -0.004 0.000 0.228 106 S C 0.946 175.580 174.600 0.056 0.000 1.014 106 S CA -0.021 58.205 58.200 0.044 0.000 0.950 106 S CB 0.144 63.379 63.200 0.058 0.000 0.784 106 S HN 0.044 nan 8.310 nan 0.000 0.504 110 I N 0.807 121.447 120.570 0.116 0.000 2.206 110 I HA -0.066 4.101 4.170 -0.004 0.000 0.239 110 I C 2.367 178.658 176.117 0.289 0.000 1.078 110 I CA 0.842 62.242 61.300 0.168 0.000 1.367 110 I CB -0.932 37.172 38.000 0.174 0.000 1.078 110 I HN -0.239 nan 8.210 nan 0.000 0.413 111 V N -0.036 120.056 119.914 0.297 0.000 2.392 111 V HA -0.265 3.852 4.120 -0.004 0.000 0.249 111 V C 1.636 177.992 176.094 0.438 0.000 1.059 111 V CA 1.904 64.430 62.300 0.376 0.000 1.051 111 V CB -0.649 31.342 31.823 0.280 0.000 0.658 111 V HN 0.444 nan 8.190 nan 0.000 0.455 112 Y N -1.031 119.371 120.300 0.170 0.000 2.327 112 Y HA 0.205 4.753 4.550 -0.003 0.000 0.133 112 Y C 1.981 177.920 175.900 0.066 0.000 1.844 112 Y CA 0.464 58.638 58.100 0.123 0.000 1.543 112 Y CB 0.107 38.650 38.460 0.137 0.000 1.194 112 Y HN 0.061 nan 8.280 nan 0.000 0.291 113 T N 2.130 116.437 114.554 -0.412 0.000 2.034 113 T HA -0.276 4.072 4.350 -0.004 0.000 0.116 113 T C -1.342 173.123 174.700 -0.392 0.000 1.803 113 T CA 3.261 65.089 62.100 -0.453 0.000 0.811 113 T CB -2.296 66.514 68.868 -0.097 0.000 0.788 113 T HN 0.574 nan 8.240 nan 0.000 0.415 114 P HA 0.209 nan 4.420 nan 0.000 0.218 114 P C 1.514 178.726 177.300 -0.147 0.000 1.140 114 P CA 1.350 64.347 63.100 -0.172 0.000 0.883 114 P CB -0.233 31.392 31.700 -0.124 0.000 0.828 115 T N 0.762 115.254 114.554 -0.103 0.000 2.759 115 T HA -0.127 4.221 4.350 -0.004 0.000 0.269 115 T C 1.845 176.412 174.700 -0.222 0.000 1.042 115 T CA 1.338 63.369 62.100 -0.115 0.000 1.140 115 T CB -1.173 67.673 68.868 -0.037 0.000 0.864 115 T HN -0.109 nan 8.240 nan 0.000 0.455 116 V N 1.634 121.438 119.914 -0.182 0.000 2.469 116 V HA -0.120 3.998 4.120 -0.004 0.000 0.251 116 V C 2.491 178.453 176.094 -0.220 0.000 1.064 116 V CA 2.298 64.473 62.300 -0.210 0.000 1.066 116 V CB -1.046 30.799 31.823 0.037 0.000 0.667 116 V HN 0.591 nan 8.190 nan 0.000 0.461 117 G N -0.813 107.872 108.800 -0.191 0.000 2.422 117 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.218 117 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.218 117 G C 1.545 176.354 174.900 -0.152 0.000 1.140 117 G CA 0.839 45.843 45.100 -0.160 0.000 0.775 117 G HN 0.480 nan 8.290 nan 0.000 0.545 118 L N 0.657 121.779 121.223 -0.169 0.000 2.056 118 L HA 0.018 4.356 4.340 -0.004 0.000 0.207 118 L C 3.116 179.892 176.870 -0.158 0.000 1.078 118 L CA 1.687 56.441 54.840 -0.142 0.000 0.749 118 L CB -0.564 41.416 42.059 -0.132 0.000 0.901 118 L HN 0.326 nan 8.230 nan 0.000 0.433 119 A N -0.838 121.820 122.820 -0.270 0.000 1.902 119 A HA -0.249 4.068 4.320 -0.004 0.000 0.217 119 A C 2.364 179.944 177.584 -0.006 0.000 1.181 119 A CA 1.764 53.655 52.037 -0.243 0.000 0.623 119 A CB -1.225 17.336 19.000 -0.731 0.000 0.818 119 A HN 0.615 nan 8.150 nan 0.000 0.443 120 C N -0.499 118.735 119.300 -0.111 0.000 2.422 120 C HA -0.049 4.409 4.460 -0.004 0.000 0.279 120 C C 3.202 178.161 174.990 -0.052 0.000 1.305 120 C CA 1.314 60.221 59.018 -0.187 0.000 1.757 120 C CB -1.247 26.361 27.740 -0.219 0.000 1.962 120 C HN 0.624 nan 8.230 nan 0.000 0.499 121 S N 0.241 115.914 115.700 -0.046 0.000 2.406 121 S HA -0.132 4.336 4.470 -0.004 0.000 0.228 121 S C 1.919 176.459 174.600 -0.099 0.000 1.020 121 S CA 1.035 59.221 58.200 -0.023 0.000 0.965 121 S CB -0.218 62.955 63.200 -0.045 0.000 0.798 121 S HN 0.631 nan 8.310 nan 0.000 0.488 122 Q N 0.052 119.786 119.800 -0.110 0.000 2.187 122 Q HA 0.146 4.484 4.340 -0.004 0.000 0.199 122 Q C -0.107 175.755 176.000 -0.230 0.000 0.957 122 Q CA 0.252 55.950 55.803 -0.173 0.000 0.857 122 Q CB -0.735 27.980 28.738 -0.038 0.000 0.929 122 Q HN 0.501 nan 8.270 nan 0.000 0.453 123 Y N 1.154 121.203 120.300 -0.418 0.000 3.121 123 Y HA -0.031 4.516 4.550 -0.004 0.000 0.357 123 Y C 1.716 177.147 175.900 -0.781 0.000 1.250 123 Y CA 1.973 59.721 58.100 -0.586 0.000 1.594 123 Y CB -0.127 37.811 38.460 -0.869 0.000 1.145 123 Y HN 0.476 nan 8.280 nan 0.000 0.604 124 G N 1.921 110.568 108.800 -0.254 0.000 2.279 124 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.223 124 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.223 124 G C 0.854 175.903 174.900 0.249 0.000 1.015 124 G CA 0.474 45.578 45.100 0.007 0.000 0.621 124 G HN 0.663 nan 8.290 nan 0.000 0.506 125 H N 0.207 119.245 119.070 -0.053 0.000 2.422 125 H HA 0.364 4.918 4.556 -0.004 0.000 0.303 125 H C 2.767 178.079 175.328 -0.026 0.000 1.033 125 H CA 1.136 57.162 56.048 -0.037 0.000 1.335 125 H CB -0.333 29.419 29.762 -0.017 0.000 1.458 125 H HN 0.588 nan 8.280 nan 0.000 0.556 126 I N -2.295 118.343 120.570 0.113 0.000 3.030 126 I HA 0.064 4.232 4.170 -0.004 0.000 0.270 126 I C 0.508 176.616 176.117 -0.015 0.000 1.211 126 I CA -0.162 61.167 61.300 0.049 0.000 1.479 126 I CB -0.405 37.638 38.000 0.071 0.000 1.105 126 I HN -0.121 nan 8.210 nan 0.000 0.447 127 F N 3.387 123.224 119.950 -0.188 0.000 2.460 127 F HA -0.086 4.437 4.527 -0.007 0.000 0.413 127 F C 1.334 177.047 175.800 -0.145 0.000 0.967 127 F CA 0.707 58.564 58.000 -0.239 0.000 1.122 127 F CB 0.305 39.163 39.000 -0.237 0.000 0.927 127 F HN 0.022 nan 8.300 nan 0.000 0.527 128 R N 3.168 123.129 120.500 -0.899 0.000 2.125 128 R HA 0.270 4.608 4.340 -0.004 0.000 0.195 128 R C 0.011 175.754 176.300 -0.929 0.000 1.138 128 R CA -0.207 55.483 56.100 -0.683 0.000 1.123 128 R CB 0.373 30.445 30.300 -0.380 0.000 1.049 128 R HN 0.575 nan 8.270 nan 0.000 0.503 129 R N 0.913 120.861 120.500 -0.919 0.000 2.698 129 R HA 0.353 4.691 4.340 -0.004 0.000 0.275 129 R C -2.822 173.253 176.300 -0.376 0.000 1.001 129 R CA -1.937 53.817 56.100 -0.577 0.000 0.896 129 R CB 1.903 32.034 30.300 -0.281 0.000 1.218 129 R HN -0.111 nan 8.270 nan 0.000 0.462 130 P HA 0.172 nan 4.420 nan 0.000 0.269 130 P C -0.728 176.704 177.300 0.220 0.000 1.209 130 P CA -0.166 63.143 63.100 0.348 0.000 0.776 130 P CB 0.717 32.660 31.700 0.405 0.000 0.876 131 K N 0.482 121.053 120.400 0.284 0.000 2.517 131 K HA 0.314 4.631 4.320 -0.004 0.000 0.210 131 K C 0.757 177.462 176.600 0.176 0.000 1.166 131 K CA -0.010 56.379 56.287 0.169 0.000 1.030 131 K CB 1.438 33.989 32.500 0.084 0.000 0.974 131 K HN 0.634 nan 8.250 nan 0.000 0.585 132 G N 0.845 109.718 108.800 0.122 0.000 3.058 132 G HA2 0.496 4.453 3.960 -0.004 0.000 0.282 132 G HA3 0.496 4.453 3.960 -0.004 0.000 0.282 132 G C -1.897 172.933 174.900 -0.117 0.000 1.248 132 G CA -0.516 44.532 45.100 -0.086 0.000 0.822 132 G HN -0.020 nan 8.290 nan 0.000 0.579 133 L N 0.447 121.408 121.223 -0.436 0.000 2.305 133 L HA 0.711 5.049 4.340 -0.004 0.000 0.284 133 L C -1.459 175.189 176.870 -0.370 0.000 1.013 133 L CA -0.744 53.957 54.840 -0.233 0.000 0.819 133 L CB 0.974 42.853 42.059 -0.298 0.000 1.227 133 L HN 0.283 nan 8.230 nan 0.000 0.417 134 F N 6.064 126.019 119.950 0.008 0.000 2.385 134 F HA 0.510 5.032 4.527 -0.007 0.000 0.360 134 F C 0.056 175.835 175.800 -0.035 0.000 1.122 134 F CA -0.357 57.624 58.000 -0.031 0.000 1.090 134 F CB 0.855 39.849 39.000 -0.011 0.000 1.150 134 F HN 0.217 nan 8.300 nan 0.000 0.472 135 I N 2.711 123.310 120.570 0.049 0.000 2.378 135 I HA 0.337 4.505 4.170 -0.004 0.000 0.291 135 I C -0.126 175.995 176.117 0.007 0.000 0.992 135 I CA -0.330 60.981 61.300 0.018 0.000 1.154 135 I CB 1.777 39.743 38.000 -0.057 0.000 1.315 135 I HN 0.573 nan 8.210 nan 0.000 0.448 136 S N 5.552 121.269 115.700 0.029 0.000 2.537 136 S HA 0.392 4.860 4.470 -0.004 0.000 0.301 136 S C 0.777 175.392 174.600 0.025 0.000 1.092 136 S CA -0.671 57.539 58.200 0.017 0.000 1.048 136 S CB 1.356 64.564 63.200 0.013 0.000 1.053 136 S HN 0.645 nan 8.310 nan 0.000 0.501 137 I N 3.884 124.473 120.570 0.031 0.000 2.953 137 I HA -0.065 4.103 4.170 -0.004 0.000 0.271 137 I C 1.813 177.962 176.117 0.054 0.000 1.286 137 I CA 1.277 62.608 61.300 0.052 0.000 1.449 137 I CB -0.191 37.856 38.000 0.078 0.000 1.086 137 I HN 0.703 nan 8.210 nan 0.000 0.483 138 S N 0.122 115.846 115.700 0.040 0.000 2.436 138 S HA -0.055 4.413 4.470 -0.004 0.000 0.228 138 S C 1.121 175.745 174.600 0.040 0.000 1.014 138 S CA 0.893 59.113 58.200 0.033 0.000 0.950 138 S CB -0.149 63.059 63.200 0.014 0.000 0.784 138 S HN 0.518 nan 8.310 nan 0.000 0.504 139 D N 2.088 122.519 120.400 0.051 0.000 2.370 139 D HA 0.026 4.664 4.640 -0.004 0.000 0.230 139 D C 0.432 176.820 176.300 0.147 0.000 1.143 139 D CA -0.016 54.033 54.000 0.081 0.000 0.834 139 D CB -0.089 40.755 40.800 0.074 0.000 0.944 139 D HN 0.537 nan 8.370 nan 0.000 0.504 140 R N -0.438 120.140 120.500 0.130 0.000 2.442 140 R HA 0.370 4.708 4.340 -0.004 0.000 0.291 140 R C 0.902 177.295 176.300 0.155 0.000 1.069 140 R CA 0.449 56.620 56.100 0.117 0.000 1.022 140 R CB 0.467 30.820 30.300 0.087 0.000 0.976 140 R HN 0.002 nan 8.270 nan 0.000 0.443 141 G N 2.099 110.936 108.800 0.063 0.000 2.232 141 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.226 141 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.226 141 G C 0.381 175.110 174.900 -0.286 0.000 0.996 141 G CA 0.122 45.167 45.100 -0.091 0.000 0.626 141 G HN 0.804 nan 8.290 nan 0.000 0.509 142 H N -0.036 119.049 119.070 0.026 0.000 2.567 142 H HA 0.377 4.930 4.556 -0.005 0.000 0.267 142 H C 1.892 177.239 175.328 0.032 0.000 1.148 142 H CA 0.422 56.486 56.048 0.026 0.000 1.031 142 H CB 0.698 30.476 29.762 0.026 0.000 1.691 142 H HN 0.253 nan 8.280 nan 0.000 0.588 143 V N 0.768 120.749 119.914 0.111 0.000 2.490 143 V HA -0.250 3.868 4.120 -0.004 0.000 0.250 143 V C 2.693 178.831 176.094 0.073 0.000 1.061 143 V CA 1.747 64.105 62.300 0.096 0.000 1.064 143 V CB -0.303 31.572 31.823 0.087 0.000 0.670 143 V HN 0.227 nan 8.190 nan 0.000 0.461 144 R N 1.695 122.219 120.500 0.039 0.000 2.092 144 R HA -0.135 4.203 4.340 -0.004 0.000 0.231 144 R C 2.565 178.889 176.300 0.040 0.000 1.119 144 R CA 1.927 58.035 56.100 0.015 0.000 0.970 144 R CB -0.836 29.456 30.300 -0.014 0.000 0.864 144 R HN 0.678 nan 8.270 nan 0.000 0.440 145 S N -0.040 115.702 115.700 0.069 0.000 2.353 145 S HA -0.185 4.282 4.470 -0.004 0.000 0.222 145 S C 2.100 176.755 174.600 0.090 0.000 1.035 145 S CA 1.508 59.757 58.200 0.081 0.000 1.025 145 S CB -0.724 62.547 63.200 0.118 0.000 0.902 145 S HN 0.334 nan 8.310 nan 0.000 0.440 146 I N 1.562 122.197 120.570 0.107 0.000 2.118 146 I HA -0.183 3.985 4.170 -0.004 0.000 0.241 146 I C 2.599 178.804 176.117 0.147 0.000 1.070 146 I CA 1.487 62.862 61.300 0.124 0.000 1.327 146 I CB -0.500 37.575 38.000 0.124 0.000 1.034 146 I HN 0.202 nan 8.210 nan 0.000 0.405 147 V N 0.466 120.454 119.914 0.124 0.000 2.453 147 V HA -0.324 3.794 4.120 -0.004 0.000 0.252 147 V C 1.804 177.989 176.094 0.152 0.000 1.068 147 V CA 1.987 64.369 62.300 0.136 0.000 1.070 147 V CB -0.729 31.132 31.823 0.063 0.000 0.664 147 V HN 0.439 nan 8.190 nan 0.000 0.461 148 D N -0.196 120.257 120.400 0.089 0.000 2.312 148 D HA -0.071 4.567 4.640 -0.004 0.000 0.211 148 D C 1.844 178.208 176.300 0.107 0.000 0.964 148 D CA 0.509 54.545 54.000 0.061 0.000 0.877 148 D CB -0.283 40.529 40.800 0.020 0.000 0.924 148 D HN 0.383 nan 8.370 nan 0.000 0.515 149 N N -0.157 118.631 118.700 0.146 0.000 2.457 149 N HA -0.094 4.644 4.740 -0.004 0.000 0.180 149 N C 0.289 175.908 175.510 0.182 0.000 1.050 149 N CA 0.020 53.153 53.050 0.138 0.000 0.906 149 N CB -0.025 38.545 38.487 0.138 0.000 0.968 149 N HN 0.365 nan 8.380 nan 0.000 0.445 150 W N 4.182 125.529 121.300 0.077 0.000 2.397 150 W HA 0.039 4.702 4.660 0.006 0.000 0.327 150 W C -1.448 175.128 176.519 0.094 0.000 1.421 150 W CA -1.215 56.187 57.345 0.095 0.000 1.288 150 W CB 0.836 30.388 29.460 0.152 0.000 1.312 150 W HN 0.090 nan 8.180 nan 0.000 0.559 151 P HA -0.127 nan 4.420 nan 0.000 0.228 151 P C -0.134 176.992 177.300 -0.290 0.000 1.151 151 P CA 1.304 64.167 63.100 -0.395 0.000 0.770 151 P CB 0.345 31.775 31.700 -0.449 0.000 0.786 152 E N -0.112 119.884 120.200 -0.340 0.000 2.216 152 E HA 0.228 4.576 4.350 -0.004 0.000 0.279 152 E C 0.512 177.325 176.600 0.355 0.000 0.997 152 E CA -0.209 56.219 56.400 0.047 0.000 0.817 152 E CB 0.498 30.293 29.700 0.159 0.000 1.096 152 E HN -0.088 nan 8.360 nan 0.000 0.393 153 N N 0.535 119.413 118.700 0.297 0.000 2.388 153 N HA -0.044 4.694 4.740 -0.004 0.000 0.176 153 N C -0.255 175.568 175.510 0.521 0.000 1.062 153 N CA 0.182 53.453 53.050 0.369 0.000 0.895 153 N CB 0.275 38.861 38.487 0.165 0.000 1.018 153 N HN 0.281 nan 8.380 nan 0.000 0.456 154 H N 0.659 119.883 119.070 0.258 0.000 2.351 154 H HA 0.345 4.898 4.556 -0.005 0.000 0.232 154 H C -1.067 174.285 175.328 0.040 0.000 1.452 154 H CA -0.736 55.420 56.048 0.180 0.000 1.236 154 H CB -0.553 29.270 29.762 0.101 0.000 1.579 154 H HN -0.225 nan 8.280 nan 0.000 0.535 155 V N 3.771 123.597 119.914 -0.147 0.000 2.479 155 V HA 0.053 4.170 4.120 -0.004 0.000 0.281 155 V C 0.964 176.833 176.094 -0.374 0.000 1.031 155 V CA 0.089 62.078 62.300 -0.519 0.000 1.038 155 V CB 1.058 32.090 31.823 -1.318 0.000 0.981 155 V HN 0.483 nan 8.190 nan 0.000 0.478 156 K N 3.438 123.662 120.400 -0.293 0.000 2.370 156 K HA 0.417 4.735 4.320 -0.004 0.000 0.194 156 K C 0.421 176.950 176.600 -0.118 0.000 1.070 156 K CA 0.571 56.737 56.287 -0.202 0.000 0.998 156 K CB 1.081 33.461 32.500 -0.200 0.000 0.911 156 K HN 0.673 nan 8.250 nan 0.000 0.533 157 A N 1.047 123.782 122.820 -0.141 0.000 2.446 157 A HA 0.573 4.891 4.320 -0.004 0.000 0.282 157 A C -0.982 176.479 177.584 -0.205 0.000 1.102 157 A CA -0.567 51.426 52.037 -0.073 0.000 0.737 157 A CB 1.243 20.288 19.000 0.075 0.000 1.212 157 A HN -0.119 nan 8.150 nan 0.000 0.434 158 V N 2.442 122.246 119.914 -0.184 0.000 2.513 158 V HA 0.590 4.708 4.120 -0.004 0.000 0.299 158 V C -0.364 175.598 176.094 -0.221 0.000 1.035 158 V CA -0.554 61.599 62.300 -0.246 0.000 0.889 158 V CB 1.810 33.503 31.823 -0.218 0.000 0.988 158 V HN 0.642 nan 8.190 nan 0.000 0.440 159 V N 5.308 125.046 119.914 -0.293 0.000 2.407 159 V HA 0.490 4.608 4.120 -0.004 0.000 0.291 159 V C -0.305 175.621 176.094 -0.280 0.000 1.018 159 V CA -0.479 61.649 62.300 -0.286 0.000 0.842 159 V CB 1.886 33.486 31.823 -0.371 0.000 0.996 159 V HN 0.677 nan 8.190 nan 0.000 0.426 160 V N 2.786 122.532 119.914 -0.279 0.000 2.732 160 V HA 0.896 5.014 4.120 -0.004 0.000 0.310 160 V C 0.011 175.979 176.094 -0.209 0.000 1.053 160 V CA -0.488 61.605 62.300 -0.345 0.000 0.957 160 V CB 1.814 33.303 31.823 -0.558 0.000 1.018 160 V HN 0.846 nan 8.190 nan 0.000 0.452 161 T N 0.512 114.883 114.554 -0.305 0.000 2.942 161 T HA 0.368 4.715 4.350 -0.004 0.000 0.327 161 T C -0.734 173.588 174.700 -0.629 0.000 1.360 161 T CA -0.102 61.755 62.100 -0.406 0.000 1.055 161 T CB 1.825 70.531 68.868 -0.270 0.000 1.261 161 T HN 0.993 nan 8.240 nan 0.000 0.485 162 D N 1.383 121.209 120.400 -0.957 0.000 2.395 162 D HA 0.234 4.871 4.640 -0.004 0.000 0.213 162 D C 1.443 177.517 176.300 -0.377 0.000 1.110 162 D CA 0.587 54.215 54.000 -0.621 0.000 0.835 162 D CB -0.308 40.120 40.800 -0.621 0.000 0.965 162 D HN 1.149 nan 8.370 nan 0.000 0.505 163 G N 1.581 110.170 108.800 -0.352 0.000 2.233 163 G HA2 -0.433 3.525 3.960 -0.004 0.000 0.270 163 G HA3 -0.433 3.525 3.960 -0.004 0.000 0.270 163 G C 0.760 175.556 174.900 -0.174 0.000 1.011 163 G CA 0.860 45.830 45.100 -0.216 0.000 0.762 163 G HN 0.526 nan 8.290 nan 0.000 0.511 164 E N -0.405 119.679 120.200 -0.193 0.000 2.208 164 E HA 0.051 4.399 4.350 -0.004 0.000 0.193 164 E C 1.608 178.157 176.600 -0.085 0.000 0.988 164 E CA 0.658 56.982 56.400 -0.125 0.000 0.828 164 E CB 0.044 29.683 29.700 -0.101 0.000 0.763 164 E HN 0.463 nan 8.360 nan 0.000 0.478 165 R N 0.556 121.010 120.500 -0.076 0.000 2.718 165 R HA 0.231 4.569 4.340 -0.004 0.000 0.266 165 R C -1.404 174.862 176.300 -0.056 0.000 1.776 165 R CA -0.507 55.563 56.100 -0.050 0.000 1.567 165 R CB 0.498 30.789 30.300 -0.015 0.000 1.336 165 R HN 0.068 nan 8.270 nan 0.000 0.619 166 I N 4.045 124.572 120.570 -0.072 0.000 2.363 166 I HA 0.034 4.201 4.170 -0.004 0.000 0.292 166 I C 1.348 177.423 176.117 -0.071 0.000 1.075 166 I CA 0.325 61.580 61.300 -0.075 0.000 1.333 166 I CB 0.077 38.023 38.000 -0.089 0.000 1.415 166 I HN 0.476 nan 8.210 nan 0.000 0.502 167 L N 4.371 125.554 121.223 -0.067 0.000 5.005 167 L HA -0.379 3.959 4.340 -0.004 0.000 0.053 167 L C 1.814 178.648 176.870 -0.060 0.000 2.947 167 L CA 1.416 56.215 54.840 -0.069 0.000 1.617 167 L CB -1.854 40.148 42.059 -0.095 0.000 2.837 167 L HN 0.687 nan 8.230 nan 0.000 0.872 168 G N -1.363 107.398 108.800 -0.064 0.000 2.662 168 G HA2 0.194 4.152 3.960 -0.004 0.000 0.212 168 G HA3 0.194 4.152 3.960 -0.004 0.000 0.212 168 G C 1.151 176.018 174.900 -0.054 0.000 1.141 168 G CA 0.359 45.426 45.100 -0.055 0.000 0.797 168 G HN 0.257 nan 8.290 nan 0.000 0.531 169 L N 0.947 122.134 121.223 -0.061 0.000 2.353 169 L HA 0.195 4.533 4.340 -0.004 0.000 0.220 169 L C 1.977 178.813 176.870 -0.057 0.000 1.133 169 L CA 0.918 55.723 54.840 -0.058 0.000 0.798 169 L CB -1.651 40.370 42.059 -0.063 0.000 0.922 169 L HN 0.434 nan 8.230 nan 0.000 0.445 170 G N -0.375 108.390 108.800 -0.058 0.000 2.512 170 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.240 170 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.240 170 G C -0.201 174.656 174.900 -0.071 0.000 1.246 170 G CA 0.026 45.090 45.100 -0.059 0.000 0.919 170 G HN 0.266 nan 8.290 nan 0.000 0.577 171 D N 1.376 121.728 120.400 -0.080 0.000 2.374 171 D HA 0.387 5.024 4.640 -0.004 0.000 0.240 171 D C 1.188 177.418 176.300 -0.117 0.000 1.229 171 D CA -0.126 53.815 54.000 -0.099 0.000 0.895 171 D CB -0.013 40.726 40.800 -0.102 0.000 1.046 171 D HN 0.419 nan 8.370 nan 0.000 0.498 172 L N 3.796 124.954 121.223 -0.109 0.000 2.928 172 L HA 0.300 4.638 4.340 -0.004 0.000 0.246 172 L C 1.693 178.483 176.870 -0.134 0.000 1.239 172 L CA -0.386 54.393 54.840 -0.102 0.000 1.035 172 L CB -0.092 41.952 42.059 -0.025 0.000 1.360 172 L HN 0.595 nan 8.230 nan 0.000 0.529 173 G N 1.311 110.022 108.800 -0.148 0.000 2.602 173 G HA2 -0.411 3.547 3.960 -0.004 0.000 0.317 173 G HA3 -0.411 3.547 3.960 -0.004 0.000 0.317 173 G C 0.986 175.860 174.900 -0.044 0.000 1.327 173 G CA 0.827 45.873 45.100 -0.089 0.000 0.971 173 G HN 0.351 nan 8.290 nan 0.000 0.540 174 V N -2.024 117.893 119.914 0.006 0.000 3.241 174 V HA 0.021 4.139 4.120 -0.004 0.000 0.269 174 V C 2.100 178.342 176.094 0.247 0.000 1.151 174 V CA 2.422 64.775 62.300 0.089 0.000 1.158 174 V CB -1.094 30.773 31.823 0.073 0.000 0.764 174 V HN 0.688 nan 8.190 nan 0.000 0.508 175 Y N 1.644 121.969 120.300 0.040 0.000 2.616 175 Y HA 0.231 4.778 4.550 -0.005 0.000 0.296 175 Y C 2.112 177.736 175.900 -0.459 0.000 1.154 175 Y CA -0.364 57.637 58.100 -0.166 0.000 1.325 175 Y CB -0.138 38.295 38.460 -0.045 0.000 1.007 175 Y HN 0.498 nan 8.280 nan 0.000 0.542 179 I N 1.912 122.460 120.570 -0.037 0.000 2.162 179 I HA 0.033 4.201 4.170 -0.004 0.000 0.238 179 I C -0.234 175.878 176.117 -0.008 0.000 1.076 179 I CA 1.013 62.338 61.300 0.043 0.000 1.353 179 I CB -1.763 36.233 38.000 -0.007 0.000 1.063 179 I HN -0.025 nan 8.210 nan 0.000 0.408 180 P HA -0.107 nan 4.420 nan 0.000 0.216 180 P C 2.263 179.456 177.300 -0.178 0.000 1.150 180 P CA 1.133 64.118 63.100 -0.193 0.000 0.843 180 P CB 0.018 31.575 31.700 -0.239 0.000 0.787 181 V N -0.085 119.777 119.914 -0.086 0.000 2.295 181 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 181 V C 2.570 178.667 176.094 0.006 0.000 1.049 181 V CA 2.625 64.907 62.300 -0.029 0.000 1.024 181 V CB -1.786 30.074 31.823 0.062 0.000 0.648 181 V HN 0.188 nan 8.190 nan 0.000 0.447 182 G N -0.662 108.183 108.800 0.075 0.000 2.403 182 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.216 182 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.216 182 G C 1.550 176.335 174.900 -0.191 0.000 1.154 182 G CA 0.987 46.164 45.100 0.130 0.000 0.784 182 G HN 0.464 nan 8.290 nan 0.000 0.538 183 K N 0.045 120.179 120.400 -0.444 0.000 2.001 183 K HA -0.061 4.257 4.320 -0.004 0.000 0.214 183 K C 2.335 178.751 176.600 -0.306 0.000 1.050 183 K CA 0.970 56.825 56.287 -0.720 0.000 0.934 183 K CB -0.630 31.542 32.500 -0.547 0.000 0.718 183 K HN 0.135 nan 8.250 nan 0.000 0.443 184 L N 0.940 121.961 121.223 -0.336 0.000 2.081 184 L HA -0.233 4.105 4.340 -0.004 0.000 0.212 184 L C 2.478 179.357 176.870 0.015 0.000 1.080 184 L CA 1.422 56.068 54.840 -0.323 0.000 0.754 184 L CB -1.299 40.559 42.059 -0.336 0.000 0.893 184 L HN 0.418 nan 8.230 nan 0.000 0.433 185 C N -0.925 118.439 119.300 0.106 0.000 2.411 185 C HA -0.186 4.271 4.460 -0.004 0.000 0.279 185 C C 2.810 177.992 174.990 0.319 0.000 1.288 185 C CA 0.492 59.705 59.018 0.325 0.000 1.764 185 C CB -0.817 27.115 27.740 0.319 0.000 1.974 185 C HN 0.450 nan 8.230 nan 0.000 0.498 186 L N -1.545 119.817 121.223 0.232 0.000 2.179 186 L HA -0.069 4.269 4.340 -0.004 0.000 0.208 186 L C 2.455 179.511 176.870 0.309 0.000 1.096 186 L CA 1.261 56.254 54.840 0.255 0.000 0.779 186 L CB -0.826 41.403 42.059 0.282 0.000 0.922 186 L HN 0.276 nan 8.230 nan 0.000 0.443 187 Y N 1.109 121.497 120.300 0.148 0.000 2.151 187 Y HA -0.281 4.268 4.550 -0.002 0.000 0.284 187 Y C 2.866 178.772 175.900 0.011 0.000 1.166 187 Y CA 1.883 60.051 58.100 0.115 0.000 1.163 187 Y CB -1.011 37.490 38.460 0.068 0.000 0.974 187 Y HN 0.159 nan 8.280 nan 0.000 0.511 188 T N -0.618 114.016 114.554 0.132 0.000 2.770 188 T HA -0.072 4.276 4.350 -0.004 0.000 0.258 188 T C 2.233 176.895 174.700 -0.063 0.000 1.039 188 T CA 1.179 63.212 62.100 -0.111 0.000 1.143 188 T CB -0.704 67.842 68.868 -0.536 0.000 0.866 188 T HN 0.363 nan 8.240 nan 0.000 0.428 189 A N 0.757 123.613 122.820 0.060 0.000 1.908 189 A HA -0.136 4.181 4.320 -0.004 0.000 0.218 189 A C 2.613 180.227 177.584 0.049 0.000 1.181 189 A CA 1.842 53.949 52.037 0.116 0.000 0.627 189 A CB -1.191 17.910 19.000 0.168 0.000 0.818 189 A HN 0.677 nan 8.150 nan 0.000 0.445 190 C N -1.858 117.460 119.300 0.029 0.000 2.541 190 C HA 0.454 4.911 4.460 -0.004 0.000 0.284 190 C C 3.128 178.099 174.990 -0.032 0.000 1.341 190 C CA 0.298 59.303 59.018 -0.023 0.000 1.732 190 C CB -0.920 26.771 27.740 -0.082 0.000 2.126 190 C HN 0.675 nan 8.230 nan 0.000 0.505 191 A N -0.039 122.762 122.820 -0.033 0.000 2.030 191 A HA 0.438 4.756 4.320 -0.004 0.000 0.215 191 A C 1.852 179.433 177.584 -0.006 0.000 1.164 191 A CA 1.392 53.406 52.037 -0.039 0.000 0.697 191 A CB -0.835 18.121 19.000 -0.073 0.000 0.827 191 A HN 1.406 nan 8.150 nan 0.000 0.457 192 G N -0.770 108.043 108.800 0.022 0.000 2.142 192 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.225 192 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.225 192 G C 0.020 174.965 174.900 0.075 0.000 1.015 192 G CA 0.094 45.236 45.100 0.070 0.000 0.716 192 G HN 0.425 nan 8.290 nan 0.000 0.508 193 I N 1.125 121.709 120.570 0.023 0.000 2.452 193 I HA 0.154 4.322 4.170 -0.004 0.000 0.287 193 I C 1.364 177.412 176.117 -0.115 0.000 1.079 193 I CA -0.520 60.781 61.300 0.001 0.000 1.387 193 I CB 0.495 38.542 38.000 0.078 0.000 1.404 193 I HN 0.107 nan 8.210 nan 0.000 0.522 194 R N 8.464 128.879 120.500 -0.142 0.000 2.486 194 R HA -0.018 4.320 4.340 -0.004 0.000 0.303 194 R C -1.293 174.741 176.300 -0.444 0.000 0.958 194 R CA -0.858 55.008 56.100 -0.391 0.000 1.077 194 R CB 0.173 30.342 30.300 -0.219 0.000 0.921 194 R HN 0.459 nan 8.270 nan 0.000 0.406 195 P HA -0.199 nan 4.420 nan 0.000 0.218 195 P C 0.353 177.517 177.300 -0.228 0.000 1.148 195 P CA 1.317 64.161 63.100 -0.426 0.000 0.822 195 P CB 0.113 31.522 31.700 -0.485 0.000 0.784 196 D N -0.433 119.826 120.400 -0.235 0.000 2.371 196 D HA -0.143 4.495 4.640 -0.004 0.000 0.221 196 D C 1.455 177.730 176.300 -0.042 0.000 0.986 196 D CA 0.682 54.629 54.000 -0.089 0.000 0.899 196 D CB -0.820 39.941 40.800 -0.066 0.000 0.902 196 D HN 0.211 nan 8.370 nan 0.000 0.530 197 R N -0.837 119.598 120.500 -0.109 0.000 2.468 197 R HA 0.298 4.636 4.340 -0.004 0.000 0.280 197 R C -0.409 175.799 176.300 -0.154 0.000 0.963 197 R CA -0.294 55.730 56.100 -0.128 0.000 1.083 197 R CB 0.394 30.590 30.300 -0.172 0.000 1.200 197 R HN 0.088 nan 8.270 nan 0.000 0.541 198 C N 1.089 120.315 119.300 -0.124 0.000 2.376 198 C HA 0.527 4.984 4.460 -0.004 0.000 0.335 198 C C -0.603 174.277 174.990 -0.182 0.000 1.229 198 C CA -0.965 57.948 59.018 -0.176 0.000 1.867 198 C CB 1.052 28.687 27.740 -0.175 0.000 2.319 198 C HN 0.290 nan 8.230 nan 0.000 0.515 199 L N 6.138 127.155 121.223 -0.343 0.000 2.471 199 L HA 0.553 4.890 4.340 -0.004 0.000 0.263 199 L C -2.800 173.762 176.870 -0.514 0.000 0.985 199 L CA -1.851 52.656 54.840 -0.556 0.000 0.868 199 L CB 1.283 42.874 42.059 -0.779 0.000 1.203 199 L HN 0.381 nan 8.230 nan 0.000 0.429 200 P HA 0.346 nan 4.420 nan 0.000 0.282 200 P C -1.092 175.930 177.300 -0.463 0.000 1.274 200 P CA -0.113 62.755 63.100 -0.386 0.000 0.770 200 P CB 1.417 32.957 31.700 -0.267 0.000 0.867 201 V N 3.925 123.589 119.914 -0.417 0.000 2.680 201 V HA 0.531 4.649 4.120 -0.004 0.000 0.309 201 V C -0.350 175.477 176.094 -0.445 0.000 1.052 201 V CA -0.508 61.528 62.300 -0.441 0.000 0.908 201 V CB 2.473 34.078 31.823 -0.364 0.000 1.001 201 V HN 0.672 nan 8.190 nan 0.000 0.431 202 C N 5.987 125.009 119.300 -0.463 0.000 2.446 202 C HA 0.739 5.197 4.460 -0.004 0.000 0.329 202 C C -0.897 173.908 174.990 -0.308 0.000 1.166 202 C CA -0.382 58.410 59.018 -0.376 0.000 1.341 202 C CB 0.110 27.666 27.740 -0.307 0.000 1.970 202 C HN 0.746 nan 8.230 nan 0.000 0.452 203 I N 5.088 125.455 120.570 -0.340 0.000 2.321 203 I HA 0.354 4.522 4.170 -0.004 0.000 0.291 203 I C -0.020 176.011 176.117 -0.144 0.000 0.998 203 I CA 0.515 61.656 61.300 -0.265 0.000 1.227 203 I CB 1.149 38.935 38.000 -0.356 0.000 1.368 203 I HN 0.571 nan 8.210 nan 0.000 0.466 204 D N 5.961 126.324 120.400 -0.062 0.000 2.427 204 D HA 0.299 4.936 4.640 -0.004 0.000 0.226 204 D C 0.333 176.637 176.300 0.006 0.000 1.076 204 D CA -0.281 53.704 54.000 -0.026 0.000 0.849 204 D CB 1.340 42.131 40.800 -0.016 0.000 1.052 204 D HN 0.304 nan 8.370 nan 0.000 0.515 205 V N 1.620 121.557 119.914 0.037 0.000 3.176 205 V HA 0.714 4.832 4.120 -0.004 0.000 0.332 205 V C 0.719 176.843 176.094 0.051 0.000 1.414 205 V CA 0.375 62.730 62.300 0.092 0.000 1.133 205 V CB -0.262 31.711 31.823 0.251 0.000 1.088 205 V HN 0.695 nan 8.190 nan 0.000 0.473 206 G N -0.359 108.450 108.800 0.016 0.000 2.479 206 G HA2 0.267 4.225 3.960 -0.004 0.000 0.686 206 G HA3 0.267 4.225 3.960 -0.004 0.000 0.686 206 G C -0.586 174.296 174.900 -0.031 0.000 1.295 206 G CA -0.116 44.984 45.100 0.000 0.000 0.922 206 G HN 0.985 nan 8.290 nan 0.000 0.582 207 T N -1.102 113.417 114.554 -0.058 0.000 2.909 207 T HA 0.606 4.953 4.350 -0.004 0.000 0.299 207 T C -0.139 174.490 174.700 -0.119 0.000 1.073 207 T CA 0.063 62.094 62.100 -0.115 0.000 0.999 207 T CB 1.822 70.567 68.868 -0.204 0.000 1.098 207 T HN 0.387 nan 8.240 nan 0.000 0.477 208 D N 1.636 121.964 120.400 -0.120 0.000 2.366 208 D HA 0.132 4.769 4.640 -0.004 0.000 0.205 208 D C 0.492 176.724 176.300 -0.114 0.000 1.022 208 D CA 0.171 54.112 54.000 -0.099 0.000 0.868 208 D CB 0.175 40.925 40.800 -0.084 0.000 0.953 208 D HN 0.402 nan 8.370 nan 0.000 0.514 209 N N 1.430 120.036 118.700 -0.155 0.000 2.429 209 N HA -0.028 4.710 4.740 -0.004 0.000 0.271 209 N C 1.341 176.748 175.510 -0.170 0.000 1.272 209 N CA 0.025 52.976 53.050 -0.165 0.000 0.921 209 N CB 0.466 38.824 38.487 -0.215 0.000 1.128 209 N HN 0.174 nan 8.380 nan 0.000 0.481 210 I N 1.517 122.021 120.570 -0.110 0.000 2.676 210 I HA -0.050 4.117 4.170 -0.004 0.000 0.259 210 I C 1.872 177.940 176.117 -0.082 0.000 1.194 210 I CA 0.700 61.950 61.300 -0.083 0.000 1.473 210 I CB -0.212 37.758 38.000 -0.050 0.000 1.096 210 I HN 0.354 nan 8.210 nan 0.000 0.443 211 A N 1.727 124.492 122.820 -0.091 0.000 1.969 211 A HA 0.013 4.331 4.320 -0.004 0.000 0.218 211 A C 2.334 179.856 177.584 -0.104 0.000 1.169 211 A CA 1.324 53.322 52.037 -0.065 0.000 0.635 211 A CB -0.619 18.351 19.000 -0.051 0.000 0.810 211 A HN 0.497 nan 8.150 nan 0.000 0.445 212 L N -0.983 120.093 121.223 -0.245 0.000 2.084 212 L HA -0.030 4.307 4.340 -0.004 0.000 0.202 212 L C 2.413 179.035 176.870 -0.413 0.000 1.074 212 L CA 0.709 55.237 54.840 -0.520 0.000 0.757 212 L CB -0.521 40.962 42.059 -0.960 0.000 0.918 212 L HN 0.320 nan 8.230 nan 0.000 0.444 213 L N -0.105 120.955 121.223 -0.273 0.000 2.189 213 L HA -0.260 4.078 4.340 -0.004 0.000 0.214 213 L C 2.224 179.219 176.870 0.209 0.000 1.097 213 L CA 1.363 56.203 54.840 0.001 0.000 0.764 213 L CB -0.384 41.677 42.059 0.003 0.000 0.900 213 L HN 0.202 nan 8.230 nan 0.000 0.436 214 K N -0.897 119.553 120.400 0.083 0.000 2.356 214 K HA 0.001 4.319 4.320 -0.004 0.000 0.195 214 K C 0.372 177.038 176.600 0.111 0.000 1.037 214 K CA -0.057 56.278 56.287 0.080 0.000 1.014 214 K CB 0.047 32.563 32.500 0.026 0.000 0.815 214 K HN 0.041 nan 8.250 nan 0.000 0.507 215 D N 1.120 121.611 120.400 0.152 0.000 2.371 215 D HA -0.008 4.630 4.640 -0.004 0.000 0.256 215 D C -1.624 174.836 176.300 0.268 0.000 1.193 215 D CA -2.036 52.082 54.000 0.197 0.000 0.881 215 D CB 1.227 42.166 40.800 0.233 0.000 1.143 215 D HN -0.033 nan 8.370 nan 0.000 0.473 216 P HA -0.072 nan 4.420 nan 0.000 0.225 216 P C 0.623 177.833 177.300 -0.149 0.000 1.156 216 P CA 0.613 63.615 63.100 -0.163 0.000 0.787 216 P CB 0.041 31.470 31.700 -0.452 0.000 0.802 217 F N -1.837 118.266 119.950 0.255 0.000 2.660 217 F HA 0.230 4.754 4.527 -0.005 0.000 0.302 217 F C 1.452 177.441 175.800 0.315 0.000 1.103 217 F CA -1.329 56.808 58.000 0.228 0.000 1.340 217 F CB -1.069 38.038 39.000 0.178 0.000 1.048 217 F HN -0.121 nan 8.300 nan 0.000 0.551 221 L N 0.567 121.625 121.223 -0.275 0.000 2.367 221 L HA 0.404 4.741 4.340 -0.004 0.000 0.275 221 L C -0.466 176.377 176.870 -0.046 0.000 1.129 221 L CA -0.160 54.626 54.840 -0.091 0.000 0.839 221 L CB 0.438 42.484 42.059 -0.022 0.000 1.133 221 L HN 0.455 nan 8.230 nan 0.000 0.453 222 Y N 4.053 124.396 120.300 0.072 0.000 2.636 222 Y HA 0.342 4.889 4.550 -0.005 0.000 0.334 222 Y C 0.301 176.223 175.900 0.037 0.000 1.286 222 Y CA -0.180 57.972 58.100 0.086 0.000 1.688 222 Y CB -0.211 38.282 38.460 0.056 0.000 1.662 222 Y HN 0.590 nan 8.280 nan 0.000 0.465 223 Q N -0.318 119.543 119.800 0.102 0.000 2.578 223 Q HA 0.473 4.810 4.340 -0.004 0.000 0.284 223 Q C -1.510 174.500 176.000 0.017 0.000 0.960 223 Q CA -1.478 54.362 55.803 0.063 0.000 0.809 223 Q CB 1.280 30.052 28.738 0.057 0.000 1.462 223 Q HN -0.090 nan 8.270 nan 0.000 0.392 224 K N 1.166 121.570 120.400 0.007 0.000 2.258 224 K HA 0.279 4.597 4.320 -0.004 0.000 0.264 224 K C -0.324 176.264 176.600 -0.021 0.000 1.007 224 K CA -0.352 55.924 56.287 -0.018 0.000 0.941 224 K CB 0.541 33.030 32.500 -0.017 0.000 0.966 224 K HN 0.598 nan 8.250 nan 0.000 0.480 225 R N 1.763 122.236 120.500 -0.045 0.000 2.504 225 R HA -0.085 4.252 4.340 -0.004 0.000 0.291 225 R C 0.152 176.423 176.300 -0.047 0.000 0.974 225 R CA 0.397 56.463 56.100 -0.057 0.000 1.077 225 R CB 0.228 30.466 30.300 -0.104 0.000 0.926 225 R HN 0.470 nan 8.270 nan 0.000 0.407 226 D N 2.422 122.818 120.400 -0.008 0.000 2.345 226 D HA 0.044 4.682 4.640 -0.004 0.000 0.247 226 D C 0.135 176.409 176.300 -0.044 0.000 1.108 226 D CA 0.277 54.295 54.000 0.029 0.000 0.894 226 D CB 0.783 41.652 40.800 0.115 0.000 1.203 226 D HN 0.493 nan 8.370 nan 0.000 0.430 227 R N 1.169 121.659 120.500 -0.018 0.000 2.569 227 R HA 0.107 4.445 4.340 -0.004 0.000 0.422 227 R C 0.404 176.745 176.300 0.069 0.000 0.980 227 R CA -0.279 55.784 56.100 -0.061 0.000 1.164 227 R CB 0.748 30.990 30.300 -0.096 0.000 1.520 227 R HN 0.533 nan 8.270 nan 0.000 0.567 228 T N -2.344 112.279 114.554 0.115 0.000 2.833 228 T HA 0.024 4.372 4.350 -0.004 0.000 0.292 228 T C 1.259 176.071 174.700 0.186 0.000 1.031 228 T CA -0.438 61.736 62.100 0.124 0.000 0.937 228 T CB 1.093 70.020 68.868 0.097 0.000 1.256 228 T HN -0.091 nan 8.240 nan 0.000 0.551 229 Q N 0.021 119.911 119.800 0.150 0.000 2.181 229 Q HA -0.167 4.171 4.340 -0.004 0.000 0.205 229 Q C 2.375 178.480 176.000 0.174 0.000 0.980 229 Q CA 1.925 57.824 55.803 0.159 0.000 0.862 229 Q CB -0.763 28.044 28.738 0.115 0.000 0.905 229 Q HN 0.803 nan 8.270 nan 0.000 0.429 230 Q N -1.481 118.413 119.800 0.158 0.000 2.152 230 Q HA -0.228 4.109 4.340 -0.004 0.000 0.206 230 Q C 1.660 177.765 176.000 0.175 0.000 0.985 230 Q CA 1.743 57.633 55.803 0.144 0.000 0.863 230 Q CB -0.330 28.484 28.738 0.126 0.000 0.904 230 Q HN 0.581 nan 8.270 nan 0.000 0.422 231 Y N 1.507 121.881 120.300 0.123 0.000 2.114 231 Y HA -0.268 4.280 4.550 -0.003 0.000 0.284 231 Y C 1.503 177.529 175.900 0.210 0.000 1.143 231 Y CA 2.104 60.298 58.100 0.155 0.000 1.135 231 Y CB -0.213 38.353 38.460 0.176 0.000 0.980 231 Y HN 0.105 nan 8.280 nan 0.000 0.499 232 D N 0.090 120.646 120.400 0.260 0.000 2.117 232 D HA -0.169 4.469 4.640 -0.004 0.000 0.197 232 D C 1.746 178.119 176.300 0.122 0.000 0.987 232 D CA 1.742 55.892 54.000 0.249 0.000 0.829 232 D CB -0.377 40.624 40.800 0.335 0.000 0.961 232 D HN 0.401 nan 8.370 nan 0.000 0.460 233 D N -0.266 120.203 120.400 0.115 0.000 2.144 233 D HA -0.114 4.524 4.640 -0.004 0.000 0.199 233 D C 2.006 178.332 176.300 0.044 0.000 0.984 233 D CA 0.344 54.397 54.000 0.088 0.000 0.834 233 D CB -0.280 40.572 40.800 0.087 0.000 0.955 233 D HN 0.143 nan 8.370 nan 0.000 0.465 234 L N 0.503 121.727 121.223 0.002 0.000 2.141 234 L HA -0.104 4.234 4.340 -0.004 0.000 0.209 234 L C 1.870 178.704 176.870 -0.060 0.000 1.094 234 L CA 1.021 55.845 54.840 -0.027 0.000 0.763 234 L CB -0.108 41.924 42.059 -0.046 0.000 0.908 234 L HN -0.042 nan 8.230 nan 0.000 0.437 235 I N -0.683 119.793 120.570 -0.156 0.000 2.315 235 I HA -0.208 3.960 4.170 -0.004 0.000 0.248 235 I C 2.089 178.184 176.117 -0.035 0.000 1.117 235 I CA 1.011 62.208 61.300 -0.172 0.000 1.404 235 I CB -1.474 36.237 38.000 -0.481 0.000 1.071 235 I HN 0.293 nan 8.210 nan 0.000 0.419 236 D N 0.867 121.288 120.400 0.036 0.000 2.084 236 D HA -0.179 4.459 4.640 -0.004 0.000 0.196 236 D C 2.095 178.390 176.300 -0.007 0.000 0.985 236 D CA 1.013 55.061 54.000 0.079 0.000 0.826 236 D CB -0.039 40.858 40.800 0.161 0.000 0.978 236 D HN 0.360 nan 8.370 nan 0.000 0.456 237 E N -0.203 120.008 120.200 0.017 0.000 2.049 237 E HA -0.166 4.181 4.350 -0.004 0.000 0.198 237 E C 1.059 177.640 176.600 -0.031 0.000 1.007 237 E CA 0.384 56.786 56.400 0.004 0.000 0.809 237 E CB -0.143 29.573 29.700 0.027 0.000 0.749 237 E HN 0.149 nan 8.360 nan 0.000 0.450 241 A N 1.818 124.519 122.820 -0.198 0.000 1.972 241 A HA 0.025 4.343 4.320 -0.004 0.000 0.219 241 A C 1.991 179.454 177.584 -0.200 0.000 1.169 241 A CA 1.390 53.331 52.037 -0.160 0.000 0.635 241 A CB -0.468 18.466 19.000 -0.110 0.000 0.810 241 A HN 0.353 nan 8.150 nan 0.000 0.446 242 I N 0.498 120.860 120.570 -0.346 0.000 2.333 242 I HA -0.143 4.025 4.170 -0.004 0.000 0.246 242 I C 2.662 178.706 176.117 -0.120 0.000 1.106 242 I CA 2.125 63.261 61.300 -0.274 0.000 1.411 242 I CB -1.559 36.088 38.000 -0.588 0.000 1.082 242 I HN 0.530 nan 8.210 nan 0.000 0.420 243 T N -2.302 112.150 114.554 -0.170 0.000 2.985 243 T HA -0.073 4.275 4.350 -0.004 0.000 0.266 243 T C 1.531 176.215 174.700 -0.026 0.000 1.076 243 T CA 0.707 62.780 62.100 -0.044 0.000 1.135 243 T CB -0.213 68.677 68.868 0.037 0.000 0.890 243 T HN 0.087 nan 8.240 nan 0.000 0.480 244 D N 1.615 121.978 120.400 -0.062 0.000 2.104 244 D HA -0.077 4.561 4.640 -0.004 0.000 0.194 244 D C 2.257 178.497 176.300 -0.100 0.000 0.994 244 D CA 1.177 55.140 54.000 -0.063 0.000 0.830 244 D CB -0.240 40.517 40.800 -0.071 0.000 0.959 244 D HN 0.465 nan 8.370 nan 0.000 0.452 245 R N -1.091 119.303 120.500 -0.177 0.000 2.075 245 R HA -0.055 4.283 4.340 -0.004 0.000 0.226 245 R C 1.695 177.773 176.300 -0.372 0.000 1.114 245 R CA 0.985 56.882 56.100 -0.339 0.000 0.972 245 R CB -0.111 29.849 30.300 -0.566 0.000 0.869 245 R HN 0.251 nan 8.270 nan 0.000 0.437 246 Y N -0.834 119.458 120.300 -0.014 0.000 2.458 246 Y HA 0.398 4.945 4.550 -0.005 0.000 0.254 246 Y C 0.645 176.557 175.900 0.019 0.000 1.120 246 Y CA 0.214 58.324 58.100 0.018 0.000 1.282 246 Y CB 1.515 39.974 38.460 -0.001 0.000 1.109 246 Y HN 0.342 nan 8.280 nan 0.000 0.526 247 G N 0.057 108.923 108.800 0.110 0.000 2.465 247 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.681 247 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.681 247 G C -0.440 174.488 174.900 0.047 0.000 1.340 247 G CA -1.017 44.125 45.100 0.070 0.000 0.884 247 G HN -0.017 nan 8.290 nan 0.000 0.650 248 R N 0.420 120.934 120.500 0.024 0.000 2.236 248 R HA 0.061 4.399 4.340 -0.004 0.000 0.208 248 R C 2.200 178.493 176.300 -0.011 0.000 1.036 248 R CA 1.450 57.568 56.100 0.031 0.000 1.001 248 R CB 0.009 30.302 30.300 -0.012 0.000 0.896 248 R HN 0.609 nan 8.270 nan 0.000 0.464 249 N N -1.129 117.550 118.700 -0.034 0.000 2.270 249 N HA -0.015 4.723 4.740 -0.004 0.000 0.198 249 N C -0.617 174.883 175.510 -0.016 0.000 1.117 249 N CA 0.021 53.036 53.050 -0.058 0.000 0.845 249 N CB 0.075 38.524 38.487 -0.063 0.000 0.980 249 N HN -0.199 nan 8.380 nan 0.000 0.486 250 T N 2.419 116.973 114.554 0.000 0.000 2.829 250 T HA 0.025 4.372 4.350 -0.004 0.000 0.293 250 T C 0.250 174.943 174.700 -0.011 0.000 0.970 250 T CA -0.396 61.695 62.100 -0.015 0.000 1.168 250 T CB 0.668 69.523 68.868 -0.023 0.000 0.911 250 T HN 0.138 nan 8.240 nan 0.000 0.535 251 L N 6.051 127.280 121.223 0.010 0.000 2.500 251 L HA 0.339 4.677 4.340 -0.004 0.000 0.272 251 L C -0.535 176.372 176.870 0.061 0.000 1.149 251 L CA 0.212 55.102 54.840 0.084 0.000 0.897 251 L CB -0.530 41.617 42.059 0.147 0.000 1.178 251 L HN 0.562 nan 8.230 nan 0.000 0.473 252 I N 5.653 126.273 120.570 0.082 0.000 2.382 252 I HA 0.317 4.485 4.170 -0.004 0.000 0.285 252 I C -0.252 175.935 176.117 0.118 0.000 1.007 252 I CA -0.356 60.965 61.300 0.035 0.000 1.142 252 I CB 1.303 39.280 38.000 -0.039 0.000 1.289 252 I HN 0.567 nan 8.210 nan 0.000 0.453 253 Q N 6.148 125.958 119.800 0.016 0.000 2.307 253 Q HA 0.438 4.775 4.340 -0.004 0.000 0.262 253 Q C -1.402 174.548 176.000 -0.084 0.000 0.961 253 Q CA -0.710 55.008 55.803 -0.143 0.000 0.882 253 Q CB 1.596 30.139 28.738 -0.324 0.000 1.264 253 Q HN 0.382 nan 8.270 nan 0.000 0.446 254 F N 2.177 121.948 119.950 -0.298 0.000 2.389 254 F HA 0.339 4.865 4.527 -0.002 0.000 0.337 254 F C 0.424 176.155 175.800 -0.115 0.000 1.112 254 F CA -0.207 57.685 58.000 -0.181 0.000 1.192 254 F CB 1.220 40.013 39.000 -0.345 0.000 1.185 254 F HN 0.559 nan 8.300 nan 0.000 0.552 255 E N 0.915 121.255 120.200 0.232 0.000 2.354 255 E HA 0.269 4.616 4.350 -0.004 0.000 0.283 255 E C -1.599 175.092 176.600 0.152 0.000 0.938 255 E CA -0.545 55.924 56.400 0.115 0.000 0.777 255 E CB 0.959 30.640 29.700 -0.030 0.000 1.222 255 E HN 0.509 nan 8.360 nan 0.000 0.423 256 D N 3.271 123.731 120.400 0.101 0.000 2.697 256 D HA -0.215 4.423 4.640 -0.004 0.000 0.238 256 D C -0.032 176.296 176.300 0.047 0.000 1.152 256 D CA 0.852 54.877 54.000 0.042 0.000 0.666 256 D CB -1.063 39.715 40.800 -0.036 0.000 1.037 256 D HN 0.423 nan 8.370 nan 0.000 0.423 257 F N 0.423 120.394 119.950 0.036 0.000 2.530 257 F HA 0.261 4.786 4.527 -0.004 0.000 0.292 257 F C 1.760 177.617 175.800 0.095 0.000 1.109 257 F CA 1.501 59.566 58.000 0.109 0.000 1.450 257 F CB 0.675 39.823 39.000 0.247 0.000 1.114 257 F HN 0.298 nan 8.300 nan 0.000 0.560 258 G N 1.070 109.999 108.800 0.215 0.000 3.448 258 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.685 258 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.685 258 G C 0.110 175.103 174.900 0.155 0.000 1.151 258 G CA -0.328 44.854 45.100 0.137 0.000 1.023 258 G HN 0.112 nan 8.290 nan 0.000 0.499 259 N N 0.739 119.509 118.700 0.117 0.000 2.165 259 N HA -0.307 4.431 4.740 -0.004 0.000 0.175 259 N C 1.776 177.417 175.510 0.220 0.000 0.833 259 N CA 2.597 55.747 53.050 0.167 0.000 0.886 259 N CB -0.693 37.890 38.487 0.160 0.000 1.015 259 N HN 0.983 nan 8.380 nan 0.000 0.938 260 H N 0.312 119.422 119.070 0.067 0.000 2.319 260 H HA 0.008 4.562 4.556 -0.004 0.000 0.297 260 H C 1.684 176.983 175.328 -0.048 0.000 1.097 260 H CA 2.321 58.374 56.048 0.009 0.000 1.285 260 H CB -0.450 29.296 29.762 -0.027 0.000 1.368 260 H HN 0.444 nan 8.280 nan 0.000 0.495 261 N N -0.575 118.092 118.700 -0.054 0.000 2.135 261 N HA -0.086 4.652 4.740 -0.004 0.000 0.186 261 N C 2.098 177.510 175.510 -0.163 0.000 1.027 261 N CA 0.686 53.589 53.050 -0.245 0.000 0.849 261 N CB -0.159 38.493 38.487 0.276 0.000 1.002 261 N HN 0.421 nan 8.380 nan 0.000 0.425 262 A N 0.834 123.666 122.820 0.019 0.000 1.917 262 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 262 A C 1.823 179.216 177.584 -0.318 0.000 1.182 262 A CA 1.383 53.343 52.037 -0.129 0.000 0.633 262 A CB -0.853 18.063 19.000 -0.140 0.000 0.819 262 A HN 0.241 nan 8.150 nan 0.000 0.448 263 F N -0.096 119.713 119.950 -0.236 0.000 2.094 263 F HA -0.086 4.439 4.527 -0.003 0.000 0.291 263 F C 2.668 178.315 175.800 -0.255 0.000 1.109 263 F CA 1.632 59.462 58.000 -0.284 0.000 1.221 263 F CB -0.285 38.414 39.000 -0.502 0.000 1.014 263 F HN 0.272 nan 8.300 nan 0.000 0.473 264 R N 0.074 120.472 120.500 -0.171 0.000 2.091 264 R HA -0.197 4.141 4.340 -0.004 0.000 0.238 264 R C 2.053 178.200 176.300 -0.254 0.000 1.136 264 R CA 2.039 57.982 56.100 -0.261 0.000 0.959 264 R CB -1.500 28.495 30.300 -0.509 0.000 0.856 264 R HN 0.268 nan 8.270 nan 0.000 0.437 265 F N 0.826 120.625 119.950 -0.252 0.000 2.259 265 F HA -0.076 4.449 4.527 -0.002 0.000 0.298 265 F C 2.256 177.805 175.800 -0.419 0.000 1.088 265 F CA 0.117 57.889 58.000 -0.380 0.000 1.358 265 F CB -0.067 38.715 39.000 -0.364 0.000 1.040 265 F HN 0.060 nan 8.300 nan 0.000 0.505 266 L N 0.601 121.709 121.223 -0.191 0.000 2.056 266 L HA -0.147 4.191 4.340 -0.004 0.000 0.207 266 L C 2.387 179.243 176.870 -0.025 0.000 1.078 266 L CA 1.709 56.457 54.840 -0.153 0.000 0.749 266 L CB -0.671 41.300 42.059 -0.147 0.000 0.901 266 L HN -0.037 nan 8.230 nan 0.000 0.433 267 R N -0.235 120.259 120.500 -0.010 0.000 2.066 267 R HA -0.211 4.127 4.340 -0.004 0.000 0.232 267 R C 2.393 178.674 176.300 -0.033 0.000 1.131 267 R CA 1.689 57.806 56.100 0.027 0.000 0.955 267 R CB -0.177 30.158 30.300 0.058 0.000 0.851 267 R HN 0.398 nan 8.270 nan 0.000 0.432 268 K N -0.583 119.728 120.400 -0.149 0.000 2.147 268 K HA -0.176 4.141 4.320 -0.004 0.000 0.205 268 K C 0.981 177.427 176.600 -0.257 0.000 1.049 268 K CA 1.730 57.844 56.287 -0.288 0.000 0.936 268 K CB -0.032 32.160 32.500 -0.513 0.000 0.722 268 K HN 0.334 nan 8.250 nan 0.000 0.446 269 Y N -0.413 119.954 120.300 0.112 0.000 2.430 269 Y HA 0.213 4.762 4.550 -0.002 0.000 0.254 269 Y C 1.753 177.769 175.900 0.193 0.000 1.088 269 Y CA -0.287 57.929 58.100 0.193 0.000 1.267 269 Y CB 0.213 38.840 38.460 0.279 0.000 1.204 269 Y HN -0.011 nan 8.280 nan 0.000 0.515 270 R N 0.712 121.372 120.500 0.267 0.000 2.154 270 R HA -0.178 4.160 4.340 -0.004 0.000 0.248 270 R C 0.672 177.157 176.300 0.308 0.000 1.155 270 R CA 1.923 58.184 56.100 0.268 0.000 0.979 270 R CB -0.329 30.090 30.300 0.200 0.000 0.869 270 R HN 0.184 nan 8.270 nan 0.000 0.452 271 E N 0.281 120.595 120.200 0.190 0.000 2.476 271 E HA 0.067 4.415 4.350 -0.004 0.000 0.199 271 E C 1.029 177.618 176.600 -0.018 0.000 1.021 271 E CA 0.390 56.787 56.400 -0.004 0.000 0.907 271 E CB 0.572 30.230 29.700 -0.071 0.000 0.974 271 E HN 0.429 nan 8.360 nan 0.000 0.489 272 K N -0.845 119.655 120.400 0.167 0.000 2.244 272 K HA 0.114 4.431 4.320 -0.004 0.000 0.200 272 K C 0.062 176.532 176.600 -0.217 0.000 1.052 272 K CA 0.510 56.769 56.287 -0.046 0.000 0.980 272 K CB 0.576 32.987 32.500 -0.148 0.000 0.838 272 K HN -0.064 nan 8.250 nan 0.000 0.481 273 Y N -1.918 118.544 120.300 0.270 0.000 2.790 273 Y HA 0.303 4.851 4.550 -0.003 0.000 0.323 273 Y C -0.688 175.159 175.900 -0.089 0.000 1.230 273 Y CA -1.368 56.745 58.100 0.022 0.000 1.121 273 Y CB 1.115 39.569 38.460 -0.010 0.000 1.328 273 Y HN -0.220 nan 8.280 nan 0.000 0.514 274 C N 1.910 121.259 119.300 0.082 0.000 2.146 274 C HA 0.696 5.154 4.460 -0.004 0.000 0.338 274 C C -0.164 174.933 174.990 0.179 0.000 1.074 274 C CA 0.161 59.202 59.018 0.037 0.000 1.527 274 C CB -1.955 25.776 27.740 -0.015 0.000 1.915 274 C HN 0.674 nan 8.230 nan 0.000 0.453 275 T N 4.419 119.131 114.554 0.263 0.000 2.868 275 T HA 0.813 5.161 4.350 -0.004 0.000 0.306 275 T C -1.132 173.829 174.700 0.434 0.000 1.224 275 T CA -0.328 61.964 62.100 0.320 0.000 1.012 275 T CB 1.331 70.344 68.868 0.241 0.000 1.221 275 T HN 0.893 nan 8.240 nan 0.000 0.499 276 F N 1.120 121.188 119.950 0.197 0.000 2.741 276 F HA 0.699 5.223 4.527 -0.004 0.000 0.313 276 F C -1.407 174.473 175.800 0.133 0.000 1.153 276 F CA -1.134 56.992 58.000 0.211 0.000 0.931 276 F CB 1.495 40.745 39.000 0.417 0.000 1.335 276 F HN 0.576 nan 8.300 nan 0.000 0.460 277 N N 1.447 120.109 118.700 -0.062 0.000 2.569 277 N HA 0.188 4.925 4.740 -0.004 0.000 0.254 277 N C -0.250 175.164 175.510 -0.160 0.000 1.004 277 N CA -0.443 52.463 53.050 -0.240 0.000 0.904 277 N CB 1.133 39.489 38.487 -0.219 0.000 1.165 277 N HN 0.806 nan 8.380 nan 0.000 0.513 278 D N 2.404 122.655 120.400 -0.248 0.000 2.221 278 D HA -0.172 4.466 4.640 -0.004 0.000 0.204 278 D C 0.714 177.017 176.300 0.004 0.000 0.982 278 D CA 1.354 55.383 54.000 0.049 0.000 0.857 278 D CB 0.329 41.152 40.800 0.038 0.000 0.934 278 D HN 0.566 nan 8.370 nan 0.000 0.475 279 D N -0.688 119.674 120.400 -0.064 0.000 2.144 279 D HA -0.077 4.561 4.640 -0.004 0.000 0.200 279 D C 2.118 178.358 176.300 -0.100 0.000 0.978 279 D CA 0.692 54.657 54.000 -0.059 0.000 0.833 279 D CB 0.048 40.807 40.800 -0.067 0.000 0.961 279 D HN 0.389 nan 8.370 nan 0.000 0.470 280 I N 0.053 120.513 120.570 -0.184 0.000 2.368 280 I HA -0.135 4.033 4.170 -0.004 0.000 0.238 280 I C 2.292 178.312 176.117 -0.160 0.000 1.076 280 I CA 0.535 61.703 61.300 -0.220 0.000 1.397 280 I CB -0.189 37.561 38.000 -0.417 0.000 1.141 280 I HN -0.167 nan 8.210 nan 0.000 0.430 281 Q N 0.843 120.496 119.800 -0.246 0.000 2.123 281 Q HA -0.052 4.285 4.340 -0.004 0.000 0.199 281 Q C 2.236 177.889 176.000 -0.578 0.000 0.966 281 Q CA 1.529 56.997 55.803 -0.559 0.000 0.845 281 Q CB -0.287 27.825 28.738 -1.044 0.000 0.907 281 Q HN 0.595 nan 8.270 nan 0.000 0.439 282 G N -0.355 108.315 108.800 -0.217 0.000 2.448 282 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.218 282 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.218 282 G C 1.306 176.261 174.900 0.092 0.000 1.135 282 G CA 1.113 46.245 45.100 0.053 0.000 0.784 282 G HN 0.236 nan 8.290 nan 0.000 0.543 283 T N 1.736 116.320 114.554 0.050 0.000 2.701 283 T HA 0.025 4.372 4.350 -0.004 0.000 0.263 283 T C 2.838 177.598 174.700 0.098 0.000 1.040 283 T CA 1.400 63.550 62.100 0.082 0.000 1.147 283 T CB -0.393 68.506 68.868 0.052 0.000 0.865 283 T HN 0.332 nan 8.240 nan 0.000 0.426 284 A N 1.199 124.049 122.820 0.050 0.000 2.024 284 A HA 0.122 4.440 4.320 -0.004 0.000 0.220 284 A C 2.494 180.153 177.584 0.124 0.000 1.164 284 A CA 1.849 53.938 52.037 0.086 0.000 0.643 284 A CB -0.826 18.202 19.000 0.047 0.000 0.806 284 A HN 0.520 nan 8.150 nan 0.000 0.451 285 A N -0.390 122.498 122.820 0.114 0.000 1.935 285 A HA 0.158 4.476 4.320 -0.004 0.000 0.214 285 A C 2.200 179.905 177.584 0.201 0.000 1.178 285 A CA 1.428 53.567 52.037 0.170 0.000 0.640 285 A CB -0.859 18.276 19.000 0.225 0.000 0.825 285 A HN 0.806 nan 8.150 nan 0.000 0.447 286 V N -1.447 118.601 119.914 0.222 0.000 2.358 286 V HA -0.055 4.063 4.120 -0.004 0.000 0.246 286 V C 2.654 178.981 176.094 0.387 0.000 1.047 286 V CA 1.481 63.956 62.300 0.293 0.000 1.035 286 V CB -1.808 30.147 31.823 0.220 0.000 0.658 286 V HN 0.470 nan 8.190 nan 0.000 0.452 287 A N 1.424 124.436 122.820 0.321 0.000 1.829 287 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 287 A C 2.225 180.029 177.584 0.367 0.000 1.207 287 A CA 2.319 54.602 52.037 0.410 0.000 0.622 287 A CB -1.044 18.161 19.000 0.341 0.000 0.846 287 A HN 0.553 nan 8.150 nan 0.000 0.447 288 L N -0.149 121.218 121.223 0.240 0.000 2.103 288 L HA -0.230 4.108 4.340 -0.004 0.000 0.215 288 L C 2.562 179.504 176.870 0.120 0.000 1.080 288 L CA 2.645 57.579 54.840 0.157 0.000 0.764 288 L CB -0.678 41.465 42.059 0.140 0.000 0.890 288 L HN 0.409 nan 8.230 nan 0.000 0.435 289 A N -0.922 121.980 122.820 0.136 0.000 2.070 289 A HA 0.003 4.321 4.320 -0.004 0.000 0.220 289 A C 2.289 179.805 177.584 -0.114 0.000 1.159 289 A CA 1.323 53.382 52.037 0.036 0.000 0.656 289 A CB -1.340 17.701 19.000 0.068 0.000 0.800 289 A HN 0.569 nan 8.150 nan 0.000 0.453 290 G N 0.062 108.848 108.800 -0.023 0.000 2.394 290 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.214 290 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.214 290 G C 1.513 176.446 174.900 0.055 0.000 1.176 290 G CA 0.881 45.899 45.100 -0.137 0.000 0.786 290 G HN 0.424 nan 8.290 nan 0.000 0.533 291 L N 0.251 121.501 121.223 0.045 0.000 2.013 291 L HA -0.106 4.232 4.340 -0.004 0.000 0.212 291 L C 2.927 179.756 176.870 -0.068 0.000 1.073 291 L CA 0.835 55.603 54.840 -0.120 0.000 0.753 291 L CB -0.662 41.310 42.059 -0.144 0.000 0.890 291 L HN 0.166 nan 8.230 nan 0.000 0.432 292 L N -0.202 121.000 121.223 -0.035 0.000 2.079 292 L HA -0.220 4.117 4.340 -0.004 0.000 0.210 292 L C 2.912 179.752 176.870 -0.049 0.000 1.081 292 L CA 1.200 56.025 54.840 -0.025 0.000 0.752 292 L CB -0.853 41.194 42.059 -0.020 0.000 0.896 292 L HN 0.293 nan 8.230 nan 0.000 0.433 293 A N 0.133 122.897 122.820 -0.094 0.000 1.898 293 A HA -0.105 4.213 4.320 -0.004 0.000 0.216 293 A C 2.585 180.131 177.584 -0.064 0.000 1.181 293 A CA 1.549 53.521 52.037 -0.108 0.000 0.620 293 A CB -0.594 18.277 19.000 -0.215 0.000 0.819 293 A HN 0.383 nan 8.150 nan 0.000 0.442 294 A N -0.380 122.406 122.820 -0.056 0.000 1.883 294 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 294 A C 2.039 179.596 177.584 -0.045 0.000 1.186 294 A CA 1.686 53.694 52.037 -0.048 0.000 0.624 294 A CB -0.714 18.236 19.000 -0.083 0.000 0.822 294 A HN 0.650 nan 8.150 nan 0.000 0.444 295 Q N -0.527 119.251 119.800 -0.037 0.000 2.443 295 Q HA -0.154 4.184 4.340 -0.004 0.000 0.213 295 Q C 1.627 177.630 176.000 0.005 0.000 0.982 295 Q CA 1.270 57.074 55.803 0.003 0.000 0.894 295 Q CB -0.201 28.566 28.738 0.048 0.000 0.947 295 Q HN 0.623 nan 8.270 nan 0.000 0.480 296 K N -0.316 120.079 120.400 -0.008 0.000 2.439 296 K HA -0.044 4.274 4.320 -0.004 0.000 0.197 296 K C 1.423 178.023 176.600 0.001 0.000 1.041 296 K CA 0.489 56.774 56.287 -0.003 0.000 0.970 296 K CB 0.469 32.962 32.500 -0.011 0.000 0.773 296 K HN 0.042 nan 8.250 nan 0.000 0.479 297 V N 0.469 120.381 119.914 -0.004 0.000 2.840 297 V HA 0.032 4.149 4.120 -0.004 0.000 0.234 297 V C 0.591 176.682 176.094 -0.004 0.000 1.159 297 V CA 0.269 62.568 62.300 -0.003 0.000 1.194 297 V CB 0.382 32.200 31.823 -0.008 0.000 0.971 297 V HN 0.104 nan 8.190 nan 0.000 0.494 298 I N 2.267 122.829 120.570 -0.013 0.000 2.241 298 I HA 0.206 4.374 4.170 -0.004 0.000 0.294 298 I C 1.198 177.335 176.117 0.033 0.000 1.145 298 I CA 0.320 61.616 61.300 -0.006 0.000 1.261 298 I CB -0.251 37.721 38.000 -0.047 0.000 1.475 298 I HN 0.199 nan 8.210 nan 0.000 0.533 299 S N 3.919 119.639 115.700 0.033 0.000 2.607 299 S HA -0.021 4.446 4.470 -0.004 0.000 0.224 299 S C 0.821 175.452 174.600 0.051 0.000 0.969 299 S CA -0.193 58.032 58.200 0.041 0.000 0.927 299 S CB -0.648 62.565 63.200 0.022 0.000 0.772 299 S HN 0.657 nan 8.310 nan 0.000 0.533 300 K N 1.861 122.304 120.400 0.071 0.000 2.440 300 K HA 0.171 4.489 4.320 -0.004 0.000 0.270 300 K C -2.909 173.705 176.600 0.023 0.000 0.980 300 K CA -1.430 54.891 56.287 0.058 0.000 0.953 300 K CB -0.948 31.596 32.500 0.074 0.000 0.925 300 K HN -0.043 nan 8.250 nan 0.000 0.497 301 P HA -0.104 nan 4.420 nan 0.000 0.264 301 P C 0.500 177.604 177.300 -0.326 0.000 1.179 301 P CA -0.011 63.017 63.100 -0.121 0.000 0.763 301 P CB 0.260 31.913 31.700 -0.078 0.000 0.806 302 I N 2.481 122.807 120.570 -0.407 0.000 2.264 302 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 302 I C 2.124 177.966 176.117 -0.458 0.000 1.111 302 I CA 1.983 62.880 61.300 -0.672 0.000 1.382 302 I CB -1.042 36.785 38.000 -0.289 0.000 1.060 302 I HN 0.369 nan 8.210 nan 0.000 0.418 303 S N -0.741 114.828 115.700 -0.219 0.000 2.469 303 S HA -0.182 4.285 4.470 -0.004 0.000 0.238 303 S C 1.710 176.273 174.600 -0.062 0.000 0.998 303 S CA 1.035 59.174 58.200 -0.103 0.000 0.957 303 S CB -0.590 62.572 63.200 -0.062 0.000 0.764 303 S HN 0.545 nan 8.310 nan 0.000 0.514 304 E N 0.396 120.546 120.200 -0.084 0.000 2.489 304 E HA 0.129 4.477 4.350 -0.004 0.000 0.193 304 E C -0.086 176.611 176.600 0.163 0.000 1.057 304 E CA -0.077 56.341 56.400 0.030 0.000 0.866 304 E CB 0.112 29.837 29.700 0.041 0.000 0.916 304 E HN 0.736 nan 8.360 nan 0.000 0.500 305 H N 0.173 119.240 119.070 -0.005 0.000 2.511 305 H HA 0.339 4.892 4.556 -0.004 0.000 0.346 305 H C -0.193 175.142 175.328 0.012 0.000 1.128 305 H CA -0.649 55.392 56.048 -0.012 0.000 1.342 305 H CB 1.085 30.836 29.762 -0.019 0.000 1.470 305 H HN -0.228 nan 8.280 nan 0.000 0.546 306 K N 2.842 123.312 120.400 0.116 0.000 2.601 306 K HA 0.331 4.649 4.320 -0.004 0.000 0.249 306 K C -1.969 174.655 176.600 0.040 0.000 0.966 306 K CA -0.419 55.934 56.287 0.109 0.000 0.827 306 K CB 0.698 33.253 32.500 0.092 0.000 1.178 306 K HN 0.432 nan 8.250 nan 0.000 0.437 307 I N 4.740 125.352 120.570 0.069 0.000 2.389 307 I HA 0.387 4.555 4.170 -0.004 0.000 0.288 307 I C -1.024 175.103 176.117 0.018 0.000 0.999 307 I CA -0.946 60.320 61.300 -0.057 0.000 1.129 307 I CB 1.560 39.473 38.000 -0.145 0.000 1.288 307 I HN 0.461 nan 8.210 nan 0.000 0.444 308 L N 7.201 128.400 121.223 -0.041 0.000 2.296 308 L HA 0.595 4.933 4.340 -0.004 0.000 0.286 308 L C -1.361 175.598 176.870 0.149 0.000 1.023 308 L CA 0.009 54.925 54.840 0.127 0.000 0.812 308 L CB 0.705 42.776 42.059 0.019 0.000 1.223 308 L HN 0.265 nan 8.230 nan 0.000 0.421 309 F N 5.278 125.448 119.950 0.366 0.000 2.415 309 F HA 0.412 4.937 4.527 -0.004 0.000 0.348 309 F C -0.145 175.888 175.800 0.389 0.000 1.119 309 F CA -0.507 57.687 58.000 0.324 0.000 1.069 309 F CB 1.622 40.725 39.000 0.170 0.000 1.124 309 F HN 0.329 nan 8.300 nan 0.000 0.472 310 L N 4.647 126.129 121.223 0.432 0.000 2.302 310 L HA 0.719 5.056 4.340 -0.004 0.000 0.285 310 L C 0.014 176.959 176.870 0.124 0.000 1.090 310 L CA 0.249 55.095 54.840 0.011 0.000 0.866 310 L CB -0.483 41.397 42.059 -0.298 0.000 1.244 310 L HN 0.689 nan 8.230 nan 0.000 0.435 311 G N 3.337 112.235 108.800 0.164 0.000 2.428 311 G HA2 0.423 4.381 3.960 -0.004 0.000 0.681 311 G HA3 0.423 4.381 3.960 -0.004 0.000 0.681 311 G C -0.622 174.310 174.900 0.052 0.000 1.340 311 G CA -0.357 44.785 45.100 0.070 0.000 0.915 311 G HN 1.186 nan 8.290 nan 0.000 0.645 312 A N -0.030 122.773 122.820 -0.027 0.000 2.543 312 A HA 0.803 5.120 4.320 -0.004 0.000 0.279 312 A C 0.954 178.484 177.584 -0.089 0.000 0.917 312 A CA 1.213 53.210 52.037 -0.067 0.000 1.036 312 A CB -0.015 18.970 19.000 -0.024 0.000 1.227 312 A HN 2.192 nan 8.150 nan 0.000 0.503 313 G N -1.229 107.523 108.800 -0.081 0.000 2.642 313 G HA2 0.409 4.367 3.960 -0.004 0.000 0.291 313 G HA3 0.409 4.367 3.960 -0.004 0.000 0.291 313 G C 0.638 175.530 174.900 -0.013 0.000 1.345 313 G CA 0.366 45.437 45.100 -0.047 0.000 1.043 313 G HN 0.276 nan 8.290 nan 0.000 0.528 314 E N -0.920 119.333 120.200 0.088 0.000 2.196 314 E HA -0.346 4.002 4.350 -0.004 0.000 0.222 314 E C 2.505 179.178 176.600 0.122 0.000 1.072 314 E CA 2.121 58.663 56.400 0.237 0.000 0.902 314 E CB -0.265 29.527 29.700 0.154 0.000 0.780 314 E HN 0.439 nan 8.360 nan 0.000 0.467 315 A N 0.326 123.162 122.820 0.025 0.000 1.968 315 A HA 0.066 4.384 4.320 -0.004 0.000 0.217 315 A C 2.263 179.788 177.584 -0.097 0.000 1.169 315 A CA 1.538 53.575 52.037 -0.000 0.000 0.638 315 A CB -0.428 18.585 19.000 0.021 0.000 0.812 315 A HN 0.429 nan 8.150 nan 0.000 0.446 316 A N -0.113 122.574 122.820 -0.221 0.000 1.897 316 A HA 0.065 4.383 4.320 -0.004 0.000 0.215 316 A C 2.042 179.224 177.584 -0.670 0.000 1.181 316 A CA 1.277 52.915 52.037 -0.665 0.000 0.620 316 A CB -0.520 18.136 19.000 -0.575 0.000 0.821 316 A HN 0.446 nan 8.150 nan 0.000 0.443 317 L N -0.718 120.322 121.223 -0.304 0.000 2.291 317 L HA -0.022 4.316 4.340 -0.004 0.000 0.214 317 L C 2.635 179.507 176.870 0.003 0.000 1.120 317 L CA 0.702 55.445 54.840 -0.161 0.000 0.799 317 L CB -0.537 41.489 42.059 -0.056 0.000 0.925 317 L HN 0.479 nan 8.230 nan 0.000 0.446 318 G N 0.600 109.423 108.800 0.038 0.000 2.404 318 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.213 318 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.213 318 G C 1.535 176.470 174.900 0.058 0.000 1.189 318 G CA 0.344 45.498 45.100 0.091 0.000 0.796 318 G HN 0.245 nan 8.290 nan 0.000 0.532 319 I N 1.746 122.336 120.570 0.032 0.000 2.361 319 I HA -0.096 4.072 4.170 -0.004 0.000 0.251 319 I C 3.199 179.407 176.117 0.152 0.000 1.133 319 I CA 0.911 62.295 61.300 0.140 0.000 1.413 319 I CB -0.172 38.005 38.000 0.295 0.000 1.073 319 I HN 0.222 nan 8.210 nan 0.000 0.424 320 A N 1.277 124.074 122.820 -0.038 0.000 1.845 320 A HA -0.214 4.104 4.320 -0.004 0.000 0.215 320 A C 2.150 179.799 177.584 0.107 0.000 1.195 320 A CA 1.949 53.939 52.037 -0.079 0.000 0.616 320 A CB -0.793 17.751 19.000 -0.760 0.000 0.832 320 A HN 0.397 nan 8.150 nan 0.000 0.443 321 N N -0.339 118.462 118.700 0.169 0.000 2.137 321 N HA -0.157 4.580 4.740 -0.004 0.000 0.190 321 N C 1.517 177.154 175.510 0.212 0.000 1.017 321 N CA 1.538 54.761 53.050 0.290 0.000 0.859 321 N CB -0.463 38.196 38.487 0.286 0.000 1.002 321 N HN 0.399 nan 8.380 nan 0.000 0.428 322 L N 0.807 122.134 121.223 0.173 0.000 2.240 322 L HA 0.120 4.458 4.340 -0.004 0.000 0.211 322 L C 1.943 178.903 176.870 0.152 0.000 1.106 322 L CA 0.719 55.653 54.840 0.158 0.000 0.793 322 L CB -0.148 41.998 42.059 0.145 0.000 0.927 322 L HN 0.046 nan 8.230 nan 0.000 0.446 323 I N -1.728 118.941 120.570 0.165 0.000 2.202 323 I HA -0.191 3.977 4.170 -0.004 0.000 0.242 323 I C 1.338 177.547 176.117 0.153 0.000 1.091 323 I CA 0.261 61.653 61.300 0.155 0.000 1.368 323 I CB -0.122 37.983 38.000 0.174 0.000 1.058 323 I HN -0.126 nan 8.210 nan 0.000 0.410 329 E N 0.919 121.141 120.200 0.037 0.000 2.516 329 E HA -0.102 4.246 4.350 -0.004 0.000 0.199 329 E C 0.946 177.560 176.600 0.023 0.000 1.069 329 E CA 1.694 58.114 56.400 0.035 0.000 0.876 329 E CB -0.218 29.509 29.700 0.045 0.000 0.843 329 E HN 0.760 nan 8.360 nan 0.000 0.530 330 N N -0.733 117.976 118.700 0.015 0.000 2.275 330 N HA 0.220 4.957 4.740 -0.004 0.000 0.236 330 N C 0.216 175.721 175.510 -0.008 0.000 1.154 330 N CA 0.364 53.414 53.050 0.001 0.000 0.866 330 N CB 1.446 39.928 38.487 -0.009 0.000 1.093 330 N HN 0.295 nan 8.380 nan 0.000 0.515 331 G N -0.156 108.643 108.800 -0.001 0.000 2.179 331 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.220 331 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.220 331 G C -0.354 174.541 174.900 -0.007 0.000 0.990 331 G CA -0.439 44.658 45.100 -0.006 0.000 0.646 331 G HN 0.100 nan 8.290 nan 0.000 0.517 332 L N 1.936 123.156 121.223 -0.005 0.000 2.357 332 L HA 0.725 5.063 4.340 -0.004 0.000 0.273 332 L C 1.335 178.206 176.870 0.002 0.000 1.080 332 L CA 0.301 55.139 54.840 -0.004 0.000 0.803 332 L CB 1.544 43.602 42.059 -0.001 0.000 1.174 332 L HN 0.430 nan 8.230 nan 0.000 0.443 333 S N 1.404 117.102 115.700 -0.003 0.000 2.606 333 S HA 0.055 4.523 4.470 -0.004 0.000 0.257 333 S C 0.983 175.583 174.600 -0.000 0.000 1.327 333 S CA 0.119 58.316 58.200 -0.004 0.000 0.984 333 S CB 0.432 63.625 63.200 -0.011 0.000 0.941 333 S HN 0.756 nan 8.310 nan 0.000 0.576 334 E N 0.334 120.531 120.200 -0.005 0.000 2.230 334 E HA -0.052 4.296 4.350 -0.004 0.000 0.192 334 E C 2.583 179.171 176.600 -0.020 0.000 0.987 334 E CA 0.986 57.384 56.400 -0.003 0.000 0.841 334 E CB -0.465 29.228 29.700 -0.011 0.000 0.783 334 E HN 0.849 nan 8.360 nan 0.000 0.481 335 Q N 0.953 120.734 119.800 -0.031 0.000 2.123 335 Q HA -0.179 4.159 4.340 -0.004 0.000 0.199 335 Q C 1.640 177.615 176.000 -0.041 0.000 0.966 335 Q CA 1.599 57.374 55.803 -0.046 0.000 0.845 335 Q CB -0.556 28.155 28.738 -0.045 0.000 0.907 335 Q HN 0.395 nan 8.270 nan 0.000 0.439 336 E N 0.239 120.422 120.200 -0.027 0.000 2.047 336 E HA 0.016 4.364 4.350 -0.004 0.000 0.191 336 E C 2.486 179.083 176.600 -0.005 0.000 0.987 336 E CA 0.756 57.140 56.400 -0.026 0.000 0.799 336 E CB -0.246 29.444 29.700 -0.017 0.000 0.752 336 E HN 0.640 nan 8.360 nan 0.000 0.449 337 A N 1.669 124.501 122.820 0.020 0.000 1.884 337 A HA -0.348 3.970 4.320 -0.004 0.000 0.219 337 A C 2.131 179.778 177.584 0.105 0.000 1.197 337 A CA 2.034 54.108 52.037 0.062 0.000 0.637 337 A CB -0.794 18.250 19.000 0.072 0.000 0.827 337 A HN 0.215 nan 8.150 nan 0.000 0.450 338 Q N -0.955 118.898 119.800 0.088 0.000 2.135 338 Q HA -0.195 4.143 4.340 -0.004 0.000 0.204 338 Q C 2.401 178.494 176.000 0.155 0.000 0.981 338 Q CA 2.340 58.229 55.803 0.143 0.000 0.856 338 Q CB -0.394 28.309 28.738 -0.058 0.000 0.902 338 Q HN 0.742 nan 8.270 nan 0.000 0.425 339 K N 1.362 121.724 120.400 -0.063 0.000 2.439 339 K HA -0.083 4.235 4.320 -0.004 0.000 0.197 339 K C 1.446 177.897 176.600 -0.247 0.000 1.041 339 K CA 0.955 56.999 56.287 -0.406 0.000 0.970 339 K CB -0.227 32.083 32.500 -0.318 0.000 0.773 339 K HN 0.149 nan 8.250 nan 0.000 0.479 340 K N -0.364 120.036 120.400 -0.000 0.000 2.444 340 K HA 0.243 4.561 4.320 -0.004 0.000 0.193 340 K C -0.146 176.572 176.600 0.198 0.000 1.024 340 K CA 0.089 56.438 56.287 0.104 0.000 1.077 340 K CB -0.019 32.547 32.500 0.109 0.000 0.833 340 K HN 0.391 nan 8.250 nan 0.000 0.517 341 I N -0.106 120.599 120.570 0.225 0.000 2.530 341 I HA 0.302 4.469 4.170 -0.004 0.000 0.297 341 I C -0.726 175.586 176.117 0.325 0.000 1.011 341 I CA -0.893 60.599 61.300 0.320 0.000 1.107 341 I CB 1.264 39.467 38.000 0.339 0.000 1.285 341 I HN -0.084 nan 8.210 nan 0.000 0.436 345 D N 3.612 123.962 120.400 -0.084 0.000 2.403 345 D HA 0.148 4.785 4.640 -0.004 0.000 0.278 345 D C 1.306 177.452 176.300 -0.257 0.000 1.230 345 D CA 0.116 54.035 54.000 -0.135 0.000 1.062 345 D CB 0.350 41.044 40.800 -0.177 0.000 1.119 345 D HN 0.540 nan 8.370 nan 0.000 0.557 346 K N -0.792 119.434 120.400 -0.289 0.000 2.148 346 K HA -0.164 4.154 4.320 -0.004 0.000 0.204 346 K C 1.751 178.255 176.600 -0.160 0.000 1.050 346 K CA 1.081 57.227 56.287 -0.235 0.000 0.942 346 K CB -0.651 31.671 32.500 -0.297 0.000 0.724 346 K HN 0.530 nan 8.250 nan 0.000 0.446 347 Y N 1.944 122.139 120.300 -0.176 0.000 2.502 347 Y HA 0.117 4.665 4.550 -0.004 0.000 0.295 347 Y C 1.117 176.845 175.900 -0.287 0.000 1.193 347 Y CA -0.360 57.640 58.100 -0.167 0.000 1.295 347 Y CB 0.255 38.653 38.460 -0.104 0.000 1.059 347 Y HN 0.425 nan 8.280 nan 0.000 0.514 348 G N 0.638 109.111 108.800 -0.544 0.000 2.655 348 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.680 348 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.680 348 G C -1.148 173.290 174.900 -0.771 0.000 1.302 348 G CA -1.181 43.294 45.100 -1.042 0.000 0.872 348 G HN 0.023 nan 8.290 nan 0.000 0.540 349 L N 0.006 121.106 121.223 -0.206 0.000 2.653 349 L HA 0.133 4.470 4.340 -0.004 0.000 0.288 349 L C 1.281 178.279 176.870 0.213 0.000 1.243 349 L CA 0.005 55.043 54.840 0.330 0.000 0.906 349 L CB 0.189 42.528 42.059 0.468 0.000 1.154 349 L HN 0.519 nan 8.230 nan 0.000 0.498 350 L N 6.873 128.256 121.223 0.266 0.000 2.505 350 L HA 0.096 4.433 4.340 -0.004 0.000 0.279 350 L C 0.097 177.097 176.870 0.216 0.000 1.211 350 L CA 0.314 55.263 54.840 0.182 0.000 1.059 350 L CB -0.310 41.834 42.059 0.141 0.000 1.340 350 L HN 0.369 nan 8.230 nan 0.000 0.447 351 V N 3.638 123.672 119.914 0.200 0.000 2.834 351 V HA 0.251 4.369 4.120 -0.004 0.000 0.313 351 V C 0.734 176.900 176.094 0.120 0.000 1.060 351 V CA -0.997 61.434 62.300 0.218 0.000 0.989 351 V CB 2.483 34.436 31.823 0.217 0.000 1.041 351 V HN 0.535 nan 8.190 nan 0.000 0.459 352 K N 2.002 122.473 120.400 0.117 0.000 2.336 352 K HA 0.400 4.717 4.320 -0.004 0.000 0.290 352 K C 0.904 177.539 176.600 0.058 0.000 1.067 352 K CA 0.977 57.304 56.287 0.067 0.000 0.962 352 K CB 0.056 32.596 32.500 0.067 0.000 1.008 352 K HN 1.053 nan 8.250 nan 0.000 0.467 353 G N 3.202 112.025 108.800 0.039 0.000 2.218 353 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.216 353 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.216 353 G C 0.227 175.142 174.900 0.026 0.000 0.994 353 G CA -0.579 44.539 45.100 0.029 0.000 0.637 353 G HN 0.592 nan 8.290 nan 0.000 0.505 354 R N 0.549 121.072 120.500 0.038 0.000 2.598 354 R HA 0.054 4.392 4.340 -0.004 0.000 0.266 354 R C 1.602 177.904 176.300 0.003 0.000 0.977 354 R CA 0.562 56.680 56.100 0.030 0.000 1.097 354 R CB 0.370 30.699 30.300 0.048 0.000 0.911 354 R HN 0.115 nan 8.270 nan 0.000 0.419 355 K N 1.841 122.228 120.400 -0.021 0.000 2.026 355 K HA -0.073 4.245 4.320 -0.004 0.000 0.208 355 K C 0.650 177.204 176.600 -0.076 0.000 1.048 355 K CA 1.356 57.613 56.287 -0.051 0.000 0.929 355 K CB -0.549 31.907 32.500 -0.073 0.000 0.713 355 K HN 0.674 nan 8.250 nan 0.000 0.439 356 A N 3.354 126.109 122.820 -0.108 0.000 2.553 356 A HA -0.045 4.272 4.320 -0.004 0.000 0.258 356 A C 0.012 177.606 177.584 0.017 0.000 1.069 356 A CA 0.211 52.168 52.037 -0.132 0.000 0.767 356 A CB -0.408 18.556 19.000 -0.059 0.000 0.997 356 A HN 0.172 nan 8.150 nan 0.000 0.512 357 K N 0.950 121.362 120.400 0.021 0.000 2.559 357 K HA 0.092 4.410 4.320 -0.004 0.000 0.279 357 K C -0.721 175.922 176.600 0.072 0.000 0.967 357 K CA 0.572 56.884 56.287 0.042 0.000 1.000 357 K CB 0.241 32.764 32.500 0.037 0.000 0.890 357 K HN 0.532 nan 8.250 nan 0.000 0.501 358 I N 2.408 123.003 120.570 0.042 0.000 2.545 358 I HA 0.055 4.223 4.170 -0.004 0.000 0.292 358 I C -0.346 175.785 176.117 0.023 0.000 1.040 358 I CA -0.666 60.656 61.300 0.037 0.000 1.068 358 I CB 1.759 39.775 38.000 0.026 0.000 1.251 358 I HN 0.641 nan 8.210 nan 0.000 0.424 359 D N 2.864 123.281 120.400 0.028 0.000 2.387 359 D HA 0.250 4.888 4.640 -0.004 0.000 0.255 359 D C 0.968 177.282 176.300 0.023 0.000 1.081 359 D CA -0.391 53.630 54.000 0.034 0.000 0.994 359 D CB 0.756 41.588 40.800 0.053 0.000 1.127 359 D HN 0.429 nan 8.370 nan 0.000 0.513 360 S N -0.563 115.148 115.700 0.019 0.000 2.420 360 S HA -0.269 4.199 4.470 -0.004 0.000 0.237 360 S C 1.618 176.109 174.600 -0.181 0.000 1.023 360 S CA 0.998 59.146 58.200 -0.087 0.000 0.991 360 S CB -0.895 62.233 63.200 -0.120 0.000 0.792 360 S HN 0.581 nan 8.310 nan 0.000 0.488 361 Y N 1.524 121.749 120.300 -0.125 0.000 2.490 361 Y HA 0.215 4.763 4.550 -0.004 0.000 0.285 361 Y C 2.691 178.582 175.900 -0.014 0.000 1.117 361 Y CA 0.363 58.384 58.100 -0.132 0.000 1.262 361 Y CB -0.172 38.104 38.460 -0.307 0.000 1.043 361 Y HN 0.282 nan 8.280 nan 0.000 0.553 362 Q N -0.201 119.669 119.800 0.116 0.000 2.297 362 Q HA -0.110 4.228 4.340 -0.004 0.000 0.203 362 Q C 2.071 178.099 176.000 0.047 0.000 0.931 362 Q CA 0.813 56.705 55.803 0.148 0.000 0.885 362 Q CB 0.072 28.856 28.738 0.075 0.000 0.991 362 Q HN 0.517 nan 8.270 nan 0.000 0.498 363 E N 1.691 121.863 120.200 -0.046 0.000 2.132 363 E HA -0.236 4.111 4.350 -0.004 0.000 0.218 363 E C -0.880 175.587 176.600 -0.222 0.000 1.058 363 E CA 2.052 58.383 56.400 -0.115 0.000 0.882 363 E CB -0.863 28.764 29.700 -0.121 0.000 0.774 363 E HN 0.212 nan 8.360 nan 0.000 0.467 364 P HA -0.140 nan 4.420 nan 0.000 0.229 364 P C 0.125 176.946 177.300 -0.798 0.000 1.150 364 P CA 1.228 63.961 63.100 -0.612 0.000 0.765 364 P CB -0.195 31.007 31.700 -0.829 0.000 0.783 365 F N -1.808 117.998 119.950 -0.240 0.000 2.724 365 F HA 0.219 4.743 4.527 -0.004 0.000 0.310 365 F C 0.650 175.981 175.800 -0.781 0.000 1.107 365 F CA -0.242 57.480 58.000 -0.464 0.000 1.218 365 F CB 0.141 39.016 39.000 -0.208 0.000 1.042 365 F HN -0.336 nan 8.300 nan 0.000 0.540 366 T N 1.842 116.142 114.554 -0.423 0.000 3.145 366 T HA 0.222 4.569 4.350 -0.004 0.000 0.348 366 T C -0.002 174.505 174.700 -0.320 0.000 1.299 366 T CA -0.287 61.634 62.100 -0.299 0.000 1.037 366 T CB -0.302 68.506 68.868 -0.099 0.000 1.122 366 T HN 0.078 nan 8.240 nan 0.000 0.600 367 H N 0.787 119.718 119.070 -0.231 0.000 2.505 367 H HA 0.376 4.930 4.556 -0.004 0.000 0.358 367 H C 0.688 176.037 175.328 0.035 0.000 1.304 367 H CA -0.841 55.063 56.048 -0.241 0.000 1.393 367 H CB 0.494 29.837 29.762 -0.698 0.000 1.591 367 H HN 0.374 nan 8.280 nan 0.000 0.595 368 S N 0.235 116.075 115.700 0.233 0.000 2.560 368 S HA 0.273 4.741 4.470 -0.004 0.000 0.284 368 S C 0.504 175.308 174.600 0.340 0.000 1.327 368 S CA -0.587 57.746 58.200 0.221 0.000 1.055 368 S CB 0.465 63.757 63.200 0.153 0.000 0.868 368 S HN 0.753 nan 8.310 nan 0.000 0.506 369 A N 4.816 127.785 122.820 0.247 0.000 2.548 369 A HA 0.382 4.700 4.320 -0.004 0.000 0.247 369 A C -1.204 176.480 177.584 0.167 0.000 1.067 369 A CA -0.987 51.184 52.037 0.223 0.000 0.757 369 A CB -0.691 18.394 19.000 0.142 0.000 0.996 369 A HN 0.629 nan 8.150 nan 0.000 0.504 370 P HA 0.112 nan 4.420 nan 0.000 0.274 370 P C 0.424 177.740 177.300 0.027 0.000 1.264 370 P CA -0.142 62.981 63.100 0.038 0.000 0.795 370 P CB 0.639 32.284 31.700 -0.091 0.000 1.064 371 E N -0.525 119.680 120.200 0.008 0.000 2.106 371 E HA -0.060 4.288 4.350 -0.004 0.000 0.192 371 E C 0.106 176.705 176.600 -0.001 0.000 0.984 371 E CA 1.068 57.473 56.400 0.008 0.000 0.806 371 E CB -0.101 29.599 29.700 0.000 0.000 0.750 371 E HN 0.360 nan 8.360 nan 0.000 0.458 372 S N 0.740 116.427 115.700 -0.022 0.000 2.488 372 S HA 0.362 4.830 4.470 -0.004 0.000 0.310 372 S C -0.467 174.113 174.600 -0.032 0.000 1.093 372 S CA -0.605 57.579 58.200 -0.027 0.000 1.129 372 S CB 0.664 63.838 63.200 -0.044 0.000 0.989 372 S HN 0.044 nan 8.310 nan 0.000 0.479 373 I N 5.482 126.054 120.570 0.002 0.000 2.347 373 I HA 0.229 4.396 4.170 -0.004 0.000 0.294 373 I C -1.776 174.368 176.117 0.045 0.000 1.090 373 I CA -1.824 59.493 61.300 0.028 0.000 1.314 373 I CB -0.119 37.917 38.000 0.061 0.000 1.423 373 I HN 0.349 nan 8.210 nan 0.000 0.503 374 P HA 0.098 nan 4.420 nan 0.000 0.269 374 P C -0.408 177.003 177.300 0.184 0.000 1.209 374 P CA -0.137 62.995 63.100 0.054 0.000 0.776 374 P CB 0.872 32.547 31.700 -0.042 0.000 0.876 375 D N -1.403 119.095 120.400 0.163 0.000 2.433 375 D HA 0.118 4.755 4.640 -0.004 0.000 0.211 375 D C 0.153 176.634 176.300 0.302 0.000 1.114 375 D CA 0.046 54.187 54.000 0.234 0.000 0.837 375 D CB 0.133 41.017 40.800 0.140 0.000 0.984 375 D HN 0.225 nan 8.370 nan 0.000 0.505 376 T N -1.039 113.616 114.554 0.167 0.000 2.896 376 T HA 0.261 4.609 4.350 -0.004 0.000 0.297 376 T C -0.673 173.874 174.700 -0.255 0.000 1.108 376 T CA -0.695 61.444 62.100 0.065 0.000 1.004 376 T CB 0.918 69.815 68.868 0.048 0.000 1.159 376 T HN -0.141 nan 8.240 nan 0.000 0.499 377 F N 1.376 121.008 119.950 -0.530 0.000 2.293 377 F HA 0.113 4.638 4.527 -0.004 0.000 0.300 377 F C 2.215 177.816 175.800 -0.332 0.000 1.086 377 F CA 1.354 58.965 58.000 -0.648 0.000 1.375 377 F CB 0.188 38.946 39.000 -0.403 0.000 1.045 377 F HN 0.674 nan 8.300 nan 0.000 0.516 378 E N -0.101 120.013 120.200 -0.144 0.000 2.072 378 E HA -0.192 4.155 4.350 -0.004 0.000 0.191 378 E C 1.672 178.146 176.600 -0.209 0.000 0.985 378 E CA 1.381 57.690 56.400 -0.153 0.000 0.801 378 E CB -0.040 29.624 29.700 -0.060 0.000 0.750 378 E HN 0.347 nan 8.360 nan 0.000 0.452 379 D N 0.361 120.654 120.400 -0.179 0.000 2.097 379 D HA -0.137 4.500 4.640 -0.004 0.000 0.195 379 D C 1.800 177.954 176.300 -0.243 0.000 0.989 379 D CA 1.359 55.263 54.000 -0.160 0.000 0.827 379 D CB -0.401 40.345 40.800 -0.091 0.000 0.966 379 D HN 0.191 nan 8.370 nan 0.000 0.456 380 A N 0.638 123.245 122.820 -0.353 0.000 1.873 380 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 380 A C 2.505 179.798 177.584 -0.485 0.000 1.193 380 A CA 1.713 53.483 52.037 -0.444 0.000 0.629 380 A CB -1.035 17.571 19.000 -0.657 0.000 0.826 380 A HN 0.151 nan 8.150 nan 0.000 0.447 381 V N 1.019 120.582 119.914 -0.585 0.000 2.453 381 V HA -0.308 3.810 4.120 -0.004 0.000 0.252 381 V C 2.285 178.191 176.094 -0.314 0.000 1.068 381 V CA 2.234 64.248 62.300 -0.477 0.000 1.070 381 V CB -0.931 30.631 31.823 -0.436 0.000 0.664 381 V HN 0.581 nan 8.190 nan 0.000 0.461 382 N N -0.141 118.398 118.700 -0.268 0.000 2.197 382 N HA 0.032 4.769 4.740 -0.004 0.000 0.184 382 N C 1.762 177.158 175.510 -0.190 0.000 1.030 382 N CA 1.290 54.224 53.050 -0.193 0.000 0.851 382 N CB -0.215 38.180 38.487 -0.152 0.000 1.003 382 N HN 0.377 nan 8.380 nan 0.000 0.430 383 I N 0.834 121.278 120.570 -0.209 0.000 2.335 383 I HA -0.193 3.975 4.170 -0.004 0.000 0.251 383 I C 1.385 177.349 176.117 -0.255 0.000 1.129 383 I CA 0.898 62.075 61.300 -0.205 0.000 1.402 383 I CB 0.112 37.988 38.000 -0.206 0.000 1.069 383 I HN 0.078 nan 8.210 nan 0.000 0.424 384 L N -0.489 120.542 121.223 -0.320 0.000 2.609 384 L HA 0.172 4.510 4.340 -0.004 0.000 0.230 384 L C 0.767 177.501 176.870 -0.226 0.000 1.087 384 L CA 0.369 55.000 54.840 -0.349 0.000 0.874 384 L CB -0.611 41.113 42.059 -0.559 0.000 1.114 384 L HN 0.137 nan 8.230 nan 0.000 0.488 385 K N 0.586 120.855 120.400 -0.218 0.000 3.451 385 K HA -0.158 4.159 4.320 -0.004 0.000 0.273 385 K C -2.210 174.304 176.600 -0.145 0.000 0.944 385 K CA -0.053 56.133 56.287 -0.170 0.000 0.734 385 K CB -1.367 31.058 32.500 -0.125 0.000 1.437 385 K HN 0.268 nan 8.250 nan 0.000 0.454 386 P HA -0.030 nan 4.420 nan 0.000 0.272 386 P C 0.551 177.772 177.300 -0.132 0.000 1.223 386 P CA -0.046 62.982 63.100 -0.120 0.000 0.784 386 P CB 1.379 33.001 31.700 -0.129 0.000 0.923 387 S N -0.439 115.192 115.700 -0.116 0.000 2.548 387 S HA 0.115 4.583 4.470 -0.004 0.000 0.215 387 S C 0.509 174.995 174.600 -0.191 0.000 0.976 387 S CA 0.263 58.379 58.200 -0.141 0.000 0.908 387 S CB -0.307 62.817 63.200 -0.126 0.000 0.781 387 S HN 0.493 nan 8.310 nan 0.000 0.519 388 T N 1.566 116.000 114.554 -0.201 0.000 2.971 388 T HA 0.647 4.995 4.350 -0.004 0.000 0.304 388 T C -1.862 172.698 174.700 -0.233 0.000 1.038 388 T CA -0.390 61.556 62.100 -0.256 0.000 1.007 388 T CB 1.650 70.319 68.868 -0.331 0.000 1.055 388 T HN 0.237 nan 8.240 nan 0.000 0.451 389 I N 3.831 124.277 120.570 -0.207 0.000 2.498 389 I HA 0.633 4.800 4.170 -0.004 0.000 0.290 389 I C -1.450 174.692 176.117 0.042 0.000 1.032 389 I CA -0.866 60.371 61.300 -0.105 0.000 1.073 389 I CB 1.362 39.243 38.000 -0.198 0.000 1.251 389 I HN 0.599 nan 8.210 nan 0.000 0.426 390 I N 6.881 127.505 120.570 0.090 0.000 2.410 390 I HA 0.464 4.632 4.170 -0.004 0.000 0.286 390 I C 0.434 176.820 176.117 0.448 0.000 1.009 390 I CA -0.583 60.856 61.300 0.231 0.000 1.111 390 I CB 1.839 39.774 38.000 -0.108 0.000 1.262 390 I HN 0.693 nan 8.210 nan 0.000 0.443 391 G N 5.412 114.447 108.800 0.391 0.000 2.391 391 G HA2 0.465 4.423 3.960 -0.004 0.000 0.305 391 G HA3 0.465 4.423 3.960 -0.004 0.000 0.305 391 G C -0.205 174.703 174.900 0.014 0.000 1.072 391 G CA -0.083 44.981 45.100 -0.059 0.000 1.016 391 G HN 0.436 nan 8.290 nan 0.000 0.418 392 V N 2.368 122.320 119.914 0.063 0.000 2.637 392 V HA 0.346 4.464 4.120 -0.004 0.000 0.296 392 V C 0.816 176.915 176.094 0.008 0.000 1.118 392 V CA 0.243 62.580 62.300 0.061 0.000 1.230 392 V CB 0.443 32.355 31.823 0.150 0.000 1.360 392 V HN 0.887 nan 8.190 nan 0.000 0.620 393 A N 0.188 122.978 122.820 -0.050 0.000 2.287 393 A HA 0.599 4.917 4.320 -0.004 0.000 0.214 393 A C 1.538 179.086 177.584 -0.059 0.000 1.228 393 A CA 0.468 52.472 52.037 -0.056 0.000 0.939 393 A CB 0.232 19.187 19.000 -0.075 0.000 0.992 393 A HN 1.573 nan 8.150 nan 0.000 0.502 394 G N -0.449 108.312 108.800 -0.065 0.000 2.354 394 G HA2 0.193 4.151 3.960 -0.004 0.000 0.278 394 G HA3 0.193 4.151 3.960 -0.004 0.000 0.278 394 G C 0.422 175.291 174.900 -0.052 0.000 0.953 394 G CA 0.354 45.421 45.100 -0.055 0.000 1.346 394 G HN 1.796 nan 8.290 nan 0.000 0.467 395 A N 0.255 123.040 122.820 -0.058 0.000 2.639 395 A HA 0.790 5.108 4.320 -0.004 0.000 0.221 395 A C 1.597 179.160 177.584 -0.036 0.000 0.879 395 A CA 1.355 53.367 52.037 -0.042 0.000 1.189 395 A CB -0.106 18.871 19.000 -0.039 0.000 1.231 395 A HN 2.795 nan 8.150 nan 0.000 0.457 396 G N 0.513 109.291 108.800 -0.037 0.000 2.741 396 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.222 396 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.222 396 G C -0.333 174.546 174.900 -0.035 0.000 1.364 396 G CA -0.561 44.527 45.100 -0.020 0.000 0.866 396 G HN 0.850 nan 8.290 nan 0.000 0.555 397 R N 0.186 120.684 120.500 -0.003 0.000 2.630 397 R HA 0.153 4.490 4.340 -0.004 0.000 0.286 397 R C 0.912 177.229 176.300 0.028 0.000 1.391 397 R CA 0.080 56.186 56.100 0.010 0.000 1.027 397 R CB -0.454 29.870 30.300 0.042 0.000 1.099 397 R HN 0.407 nan 8.270 nan 0.000 0.525 398 L N 1.029 122.244 121.223 -0.012 0.000 2.607 398 L HA 0.208 4.546 4.340 -0.004 0.000 0.228 398 L C 0.701 177.736 176.870 0.275 0.000 1.123 398 L CA 0.388 55.264 54.840 0.058 0.000 0.890 398 L CB 0.170 42.206 42.059 -0.039 0.000 1.103 398 L HN 0.448 nan 8.230 nan 0.000 0.468 399 F N 1.152 121.121 119.950 0.031 0.000 2.560 399 F HA 0.116 4.641 4.527 -0.003 0.000 0.338 399 F C 1.210 177.037 175.800 0.045 0.000 1.201 399 F CA -1.019 57.021 58.000 0.067 0.000 1.291 399 F CB 0.053 39.103 39.000 0.083 0.000 1.627 399 F HN 0.046 nan 8.300 nan 0.000 0.588 400 T N -1.193 113.490 114.554 0.215 0.000 2.934 400 T HA -0.060 4.288 4.350 -0.004 0.000 0.321 400 T C -1.671 173.074 174.700 0.074 0.000 1.080 400 T CA -1.163 61.006 62.100 0.115 0.000 1.132 400 T CB 0.859 69.780 68.868 0.089 0.000 1.039 400 T HN 0.144 nan 8.240 nan 0.000 0.543 401 P HA -0.055 nan 4.420 nan 0.000 0.222 401 P C 0.827 178.126 177.300 -0.000 0.000 1.142 401 P CA 0.894 64.003 63.100 0.015 0.000 0.788 401 P CB 0.069 31.775 31.700 0.010 0.000 0.767 402 D N -1.494 118.909 120.400 0.005 0.000 2.149 402 D HA -0.058 4.580 4.640 -0.004 0.000 0.206 402 D C 2.073 178.354 176.300 -0.032 0.000 0.967 402 D CA 0.653 54.645 54.000 -0.013 0.000 0.848 402 D CB -0.818 39.978 40.800 -0.006 0.000 0.998 402 D HN -0.118 nan 8.370 nan 0.000 0.474 403 V N 1.336 121.239 119.914 -0.018 0.000 2.287 403 V HA -0.227 3.890 4.120 -0.004 0.000 0.248 403 V C 2.441 178.473 176.094 -0.103 0.000 1.053 403 V CA 1.122 63.388 62.300 -0.057 0.000 1.027 403 V CB -0.303 31.528 31.823 0.013 0.000 0.646 403 V HN 0.213 nan 8.190 nan 0.000 0.447 404 I N 0.504 121.032 120.570 -0.070 0.000 2.069 404 I HA -0.351 3.817 4.170 -0.004 0.000 0.237 404 I C 2.782 178.842 176.117 -0.096 0.000 1.053 404 I CA 2.530 63.775 61.300 -0.092 0.000 1.311 404 I CB -0.770 37.198 38.000 -0.052 0.000 1.030 404 I HN 0.419 nan 8.210 nan 0.000 0.398 405 R N 2.033 122.491 120.500 -0.070 0.000 2.105 405 R HA -0.034 4.304 4.340 -0.004 0.000 0.239 405 R C 1.542 177.795 176.300 -0.078 0.000 1.135 405 R CA 1.016 57.077 56.100 -0.065 0.000 0.967 405 R CB -0.967 29.305 30.300 -0.046 0.000 0.861 405 R HN 0.291 nan 8.270 nan 0.000 0.442 409 S N -0.111 115.545 115.700 -0.073 0.000 2.486 409 S HA 0.212 4.679 4.470 -0.004 0.000 0.220 409 S C 1.674 176.235 174.600 -0.066 0.000 1.011 409 S CA 1.005 59.168 58.200 -0.062 0.000 0.921 409 S CB -0.427 62.738 63.200 -0.058 0.000 0.785 409 S HN 0.414 nan 8.310 nan 0.000 0.517 410 I N 1.656 122.177 120.570 -0.081 0.000 2.584 410 I HA 0.124 4.292 4.170 -0.004 0.000 0.255 410 I C 0.076 176.147 176.117 -0.076 0.000 1.145 410 I CA 0.349 61.599 61.300 -0.083 0.000 1.462 410 I CB -0.112 37.825 38.000 -0.106 0.000 1.102 410 I HN 0.308 nan 8.210 nan 0.000 0.433 411 N N 0.683 119.334 118.700 -0.081 0.000 2.238 411 N HA 0.095 4.832 4.740 -0.004 0.000 0.302 411 N C 0.444 175.913 175.510 -0.068 0.000 1.072 411 N CA -0.278 52.726 53.050 -0.076 0.000 0.792 411 N CB 2.438 40.868 38.487 -0.095 0.000 1.425 411 N HN -0.097 nan 8.380 nan 0.000 0.478 412 E N 1.904 122.071 120.200 -0.055 0.000 2.031 412 E HA -0.120 4.228 4.350 -0.004 0.000 0.193 412 E C -0.234 176.332 176.600 -0.057 0.000 0.994 412 E CA 1.692 58.064 56.400 -0.046 0.000 0.800 412 E CB 0.326 30.006 29.700 -0.033 0.000 0.752 412 E HN 0.425 nan 8.360 nan 0.000 0.447 413 R N 1.489 121.949 120.500 -0.066 0.000 2.402 413 R HA 0.347 4.685 4.340 -0.004 0.000 0.290 413 R C -2.382 173.859 176.300 -0.098 0.000 1.321 413 R CA -1.898 54.154 56.100 -0.080 0.000 1.283 413 R CB 1.048 31.308 30.300 -0.067 0.000 1.111 413 R HN 0.215 nan 8.270 nan 0.000 0.578 414 P HA 0.087 nan 4.420 nan 0.000 0.275 414 P C -0.066 177.167 177.300 -0.111 0.000 1.227 414 P CA -0.278 62.749 63.100 -0.122 0.000 0.781 414 P CB 1.240 32.864 31.700 -0.126 0.000 0.906 415 V N 4.821 124.655 119.914 -0.133 0.000 2.333 415 V HA 0.279 4.397 4.120 -0.004 0.000 0.274 415 V C 0.574 176.634 176.094 -0.058 0.000 1.028 415 V CA -0.449 61.785 62.300 -0.111 0.000 0.851 415 V CB 0.478 32.146 31.823 -0.257 0.000 1.000 415 V HN 0.356 nan 8.190 nan 0.000 0.456 416 I N 2.300 122.955 120.570 0.142 0.000 2.362 416 I HA 0.568 4.736 4.170 -0.004 0.000 0.289 416 I C -1.293 175.168 176.117 0.574 0.000 0.994 416 I CA -0.383 61.087 61.300 0.283 0.000 1.158 416 I CB 1.487 39.658 38.000 0.285 0.000 1.315 416 I HN 0.275 nan 8.210 nan 0.000 0.451 417 F N 4.761 124.817 119.950 0.176 0.000 2.430 417 F HA 0.573 5.098 4.527 -0.004 0.000 0.362 417 F C 0.354 176.268 175.800 0.192 0.000 1.103 417 F CA -1.273 56.760 58.000 0.055 0.000 1.045 417 F CB 1.931 40.955 39.000 0.040 0.000 1.276 417 F HN 0.603 nan 8.300 nan 0.000 0.444 418 A N 4.637 127.561 122.820 0.173 0.000 2.444 418 A HA 0.565 4.882 4.320 -0.004 0.000 0.332 418 A C 0.187 177.784 177.584 0.021 0.000 1.430 418 A CA -0.206 51.889 52.037 0.098 0.000 0.975 418 A CB 0.060 19.223 19.000 0.272 0.000 1.147 418 A HN 0.602 nan 8.150 nan 0.000 0.524 419 L N 1.394 122.624 121.223 0.011 0.000 2.513 419 L HA 0.164 4.502 4.340 -0.004 0.000 0.222 419 L C 1.301 178.167 176.870 -0.007 0.000 1.096 419 L CA 0.713 55.557 54.840 0.006 0.000 0.857 419 L CB -0.839 41.258 42.059 0.062 0.000 1.026 419 L HN 0.510 nan 8.230 nan 0.000 0.469 420 S N 1.475 117.158 115.700 -0.029 0.000 2.546 420 S HA 0.109 4.577 4.470 -0.004 0.000 0.290 420 S C 0.383 174.967 174.600 -0.027 0.000 1.290 420 S CA 0.081 58.259 58.200 -0.037 0.000 1.069 420 S CB -0.003 63.157 63.200 -0.067 0.000 0.846 420 S HN 0.302 nan 8.310 nan 0.000 0.495 421 N N 2.895 121.572 118.700 -0.038 0.000 2.328 421 N HA 0.531 5.269 4.740 -0.004 0.000 0.299 421 N C -2.765 172.714 175.510 -0.051 0.000 1.179 421 N CA -1.355 51.665 53.050 -0.050 0.000 0.793 421 N CB 1.285 39.731 38.487 -0.068 0.000 1.366 421 N HN 0.287 nan 8.380 nan 0.000 0.493 422 P HA 0.227 nan 4.420 nan 0.000 0.279 422 P C 0.706 177.976 177.300 -0.050 0.000 1.282 422 P CA -0.178 62.882 63.100 -0.067 0.000 0.788 422 P CB 0.091 31.750 31.700 -0.069 0.000 1.139 423 T N -0.148 114.362 114.554 -0.074 0.000 2.701 423 T HA -0.302 4.046 4.350 -0.004 0.000 0.265 423 T C 1.725 176.449 174.700 0.040 0.000 1.032 423 T CA 2.368 64.444 62.100 -0.040 0.000 1.158 423 T CB -1.135 67.682 68.868 -0.085 0.000 0.854 423 T HN 0.571 nan 8.240 nan 0.000 0.463 424 A N 0.334 123.162 122.820 0.014 0.000 2.067 424 A HA -0.046 4.271 4.320 -0.004 0.000 0.219 424 A C 2.216 179.810 177.584 0.016 0.000 1.158 424 A CA 1.220 53.271 52.037 0.023 0.000 0.661 424 A CB -0.364 18.639 19.000 0.006 0.000 0.801 424 A HN 0.369 nan 8.150 nan 0.000 0.452 425 Q N -0.822 118.979 119.800 0.003 0.000 2.356 425 Q HA 0.445 4.783 4.340 -0.004 0.000 0.205 425 Q C 0.755 176.744 176.000 -0.017 0.000 0.901 425 Q CA 0.526 56.320 55.803 -0.014 0.000 0.938 425 Q CB -0.062 28.658 28.738 -0.029 0.000 1.081 425 Q HN 0.576 nan 8.270 nan 0.000 0.517 426 A N 0.594 123.430 122.820 0.028 0.000 2.531 426 A HA -0.007 4.311 4.320 -0.004 0.000 0.236 426 A C 0.682 178.259 177.584 -0.012 0.000 1.062 426 A CA 0.028 52.099 52.037 0.056 0.000 0.760 426 A CB 0.314 19.459 19.000 0.242 0.000 0.995 426 A HN 0.227 nan 8.150 nan 0.000 0.501 427 E N -0.266 119.843 120.200 -0.152 0.000 2.338 427 E HA 0.078 4.426 4.350 -0.004 0.000 0.197 427 E C 0.601 177.168 176.600 -0.055 0.000 1.007 427 E CA 1.352 57.564 56.400 -0.313 0.000 0.849 427 E CB -0.276 28.733 29.700 -1.151 0.000 0.774 427 E HN 0.927 nan 8.360 nan 0.000 0.506 428 C N -4.217 115.119 119.300 0.060 0.000 3.209 428 C HA 0.615 5.073 4.460 -0.004 0.000 0.353 428 C C -0.312 174.668 174.990 -0.015 0.000 1.436 428 C CA -0.603 58.461 59.018 0.076 0.000 1.186 428 C CB 1.189 29.030 27.740 0.169 0.000 1.550 428 C HN 0.079 nan 8.230 nan 0.000 0.435 429 T N -0.711 113.693 114.554 -0.251 0.000 2.927 429 T HA 0.683 5.031 4.350 -0.004 0.000 0.286 429 T C 1.206 175.335 174.700 -0.951 0.000 1.040 429 T CA 0.608 62.263 62.100 -0.742 0.000 1.010 429 T CB 1.411 69.975 68.868 -0.507 0.000 1.177 429 T HN 2.010 nan 8.240 nan 0.000 0.546 430 A N 1.003 123.124 122.820 -1.164 0.000 1.851 430 A HA -0.034 4.283 4.320 -0.004 0.000 0.216 430 A C 2.090 179.524 177.584 -0.250 0.000 1.195 430 A CA 1.798 53.455 52.037 -0.633 0.000 0.622 430 A CB -1.000 17.880 19.000 -0.199 0.000 0.831 430 A HN 0.921 nan 8.150 nan 0.000 0.444 431 E N -0.275 119.804 120.200 -0.201 0.000 2.049 431 E HA -0.243 4.105 4.350 -0.004 0.000 0.198 431 E C 1.968 178.520 176.600 -0.081 0.000 1.007 431 E CA 1.536 57.893 56.400 -0.071 0.000 0.809 431 E CB -0.340 29.326 29.700 -0.058 0.000 0.749 431 E HN 0.736 nan 8.360 nan 0.000 0.450 432 E N 0.418 120.523 120.200 -0.158 0.000 2.028 432 E HA -0.284 4.064 4.350 -0.004 0.000 0.217 432 E C 2.064 178.574 176.600 -0.150 0.000 1.039 432 E CA 1.423 57.744 56.400 -0.131 0.000 0.882 432 E CB -0.272 29.343 29.700 -0.142 0.000 0.794 432 E HN 0.251 nan 8.360 nan 0.000 0.488 433 A N 0.357 123.007 122.820 -0.283 0.000 1.896 433 A HA -0.271 4.046 4.320 -0.004 0.000 0.220 433 A C 2.084 179.492 177.584 -0.295 0.000 1.206 433 A CA 2.210 54.044 52.037 -0.339 0.000 0.647 433 A CB -1.323 17.297 19.000 -0.634 0.000 0.828 433 A HN 0.422 nan 8.150 nan 0.000 0.455 434 Y N 0.676 120.828 120.300 -0.247 0.000 2.145 434 Y HA -0.226 4.322 4.550 -0.004 0.000 0.286 434 Y C 3.267 179.144 175.900 -0.038 0.000 1.145 434 Y CA 2.216 60.241 58.100 -0.125 0.000 1.148 434 Y CB -0.891 37.555 38.460 -0.025 0.000 0.981 434 Y HN 0.567 nan 8.280 nan 0.000 0.507 435 T N -1.784 112.841 114.554 0.119 0.000 2.746 435 T HA -0.173 4.175 4.350 -0.004 0.000 0.267 435 T C 1.592 176.308 174.700 0.027 0.000 1.039 435 T CA 1.326 63.472 62.100 0.077 0.000 1.142 435 T CB -0.764 68.130 68.868 0.043 0.000 0.866 435 T HN 0.117 nan 8.240 nan 0.000 0.444 436 L N 2.459 123.674 121.223 -0.014 0.000 2.622 436 L HA 0.193 4.531 4.340 -0.004 0.000 0.233 436 L C 2.446 179.292 176.870 -0.041 0.000 1.156 436 L CA 1.464 56.287 54.840 -0.029 0.000 0.866 436 L CB -0.700 41.333 42.059 -0.043 0.000 0.980 436 L HN 0.718 nan 8.230 nan 0.000 0.448 437 T N -6.870 107.658 114.554 -0.043 0.000 3.043 437 T HA 0.219 4.566 4.350 -0.004 0.000 0.272 437 T C 0.762 175.453 174.700 -0.015 0.000 0.990 437 T CA 0.101 62.166 62.100 -0.058 0.000 0.897 437 T CB 0.254 69.047 68.868 -0.125 0.000 1.111 437 T HN 0.072 nan 8.240 nan 0.000 0.529 438 E N 0.262 120.485 120.200 0.038 0.000 3.496 438 E HA -0.114 4.234 4.350 -0.004 0.000 0.300 438 E C 0.873 177.568 176.600 0.158 0.000 0.877 438 E CA 1.272 57.724 56.400 0.088 0.000 1.050 438 E CB -1.768 27.963 29.700 0.052 0.000 1.532 438 E HN 1.255 nan 8.360 nan 0.000 0.447 439 G N -0.619 108.258 108.800 0.128 0.000 2.248 439 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.252 439 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.252 439 G C 0.572 175.410 174.900 -0.104 0.000 1.085 439 G CA 0.349 45.479 45.100 0.049 0.000 0.845 439 G HN 0.300 nan 8.290 nan 0.000 0.494 440 R N -1.037 119.390 120.500 -0.121 0.000 2.225 440 R HA 0.194 4.532 4.340 -0.004 0.000 0.194 440 R C 2.153 178.357 176.300 -0.160 0.000 0.949 440 R CA 0.723 56.761 56.100 -0.104 0.000 1.088 440 R CB -0.115 30.146 30.300 -0.064 0.000 1.106 440 R HN 0.891 nan 8.270 nan 0.000 0.566 441 C N 1.253 120.415 119.300 -0.229 0.000 2.689 441 C HA 0.419 4.876 4.460 -0.004 0.000 0.409 441 C C 0.454 175.285 174.990 -0.264 0.000 1.293 441 C CA -1.028 57.847 59.018 -0.240 0.000 2.136 441 C CB -0.376 27.198 27.740 -0.277 0.000 2.719 441 C HN 0.223 nan 8.230 nan 0.000 0.644 442 L N 3.140 124.290 121.223 -0.120 0.000 2.298 442 L HA 0.548 4.886 4.340 -0.004 0.000 0.284 442 L C -0.250 176.686 176.870 0.110 0.000 1.013 442 L CA -0.135 54.695 54.840 -0.017 0.000 0.824 442 L CB 0.893 42.962 42.059 0.016 0.000 1.221 442 L HN 0.779 nan 8.230 nan 0.000 0.418 443 F N 3.276 123.184 119.950 -0.069 0.000 2.522 443 F HA 0.851 5.376 4.527 -0.004 0.000 0.324 443 F C -0.396 175.448 175.800 0.072 0.000 1.077 443 F CA -0.542 57.460 58.000 0.002 0.000 0.944 443 F CB 1.782 40.660 39.000 -0.204 0.000 1.175 443 F HN 0.446 nan 8.300 nan 0.000 0.468 444 A N 2.854 125.010 122.820 -1.106 0.000 2.549 444 A HA 0.768 5.086 4.320 -0.004 0.000 0.297 444 A C -1.396 175.470 177.584 -1.197 0.000 1.061 444 A CA -0.142 51.295 52.037 -1.000 0.000 0.690 444 A CB 1.419 19.710 19.000 -1.181 0.000 1.287 444 A HN 1.173 nan 8.150 nan 0.000 0.402 445 S N -0.088 115.260 115.700 -0.586 0.000 2.588 445 S HA 0.691 5.159 4.470 -0.004 0.000 0.275 445 S C 0.818 175.336 174.600 -0.136 0.000 1.130 445 S CA -0.018 58.036 58.200 -0.243 0.000 0.855 445 S CB 1.261 64.604 63.200 0.238 0.000 1.116 445 S HN 1.828 nan 8.310 nan 0.000 0.472 446 G N 1.113 109.870 108.800 -0.071 0.000 2.404 446 G HA2 0.135 4.092 3.960 -0.004 0.000 0.215 446 G HA3 0.135 4.092 3.960 -0.004 0.000 0.215 446 G C 0.439 175.281 174.900 -0.097 0.000 1.174 446 G CA 0.495 45.548 45.100 -0.077 0.000 0.780 446 G HN 0.755 nan 8.290 nan 0.000 0.537 447 S N 1.491 117.122 115.700 -0.114 0.000 2.632 447 S HA 0.491 4.959 4.470 -0.004 0.000 0.271 447 S C -2.383 172.005 174.600 -0.353 0.000 1.260 447 S CA -0.999 57.059 58.200 -0.236 0.000 1.010 447 S CB 1.989 65.011 63.200 -0.296 0.000 0.965 447 S HN 0.135 nan 8.310 nan 0.000 0.534 448 P HA 0.427 nan 4.420 nan 0.000 0.277 448 P C -1.254 175.748 177.300 -0.498 0.000 1.240 448 P CA -0.204 62.734 63.100 -0.271 0.000 0.798 448 P CB 0.266 31.882 31.700 -0.141 0.000 0.979 449 F N -0.184 119.827 119.950 0.102 0.000 2.596 449 F HA 0.464 4.989 4.527 -0.003 0.000 0.311 449 F C 0.908 176.764 175.800 0.094 0.000 1.116 449 F CA -0.658 57.408 58.000 0.111 0.000 0.957 449 F CB 2.151 41.259 39.000 0.181 0.000 1.250 449 F HN 0.313 nan 8.300 nan 0.000 0.444 450 G N 1.898 110.849 108.800 0.252 0.000 2.528 450 G HA2 0.569 4.527 3.960 -0.004 0.000 0.289 450 G HA3 0.569 4.527 3.960 -0.004 0.000 0.289 450 G C -2.707 172.262 174.900 0.116 0.000 1.192 450 G CA -1.607 43.582 45.100 0.148 0.000 0.921 450 G HN 0.291 nan 8.290 nan 0.000 0.512 451 P HA 0.018 nan 4.420 nan 0.000 0.269 451 P C -0.351 176.929 177.300 -0.033 0.000 1.185 451 P CA -0.040 63.063 63.100 0.004 0.000 0.769 451 P CB 0.511 32.207 31.700 -0.006 0.000 0.809 452 V N 3.236 123.083 119.914 -0.111 0.000 2.320 452 V HA 0.162 4.280 4.120 -0.004 0.000 0.268 452 V C 0.450 176.470 176.094 -0.123 0.000 1.021 452 V CA -0.550 61.684 62.300 -0.109 0.000 0.813 452 V CB 0.554 32.274 31.823 -0.172 0.000 1.054 452 V HN 0.425 nan 8.190 nan 0.000 0.444 453 K N 4.586 124.922 120.400 -0.107 0.000 2.368 453 K HA 0.504 4.822 4.320 -0.004 0.000 0.282 453 K C -0.643 175.894 176.600 -0.105 0.000 1.035 453 K CA -0.220 55.982 56.287 -0.141 0.000 0.973 453 K CB 0.618 33.059 32.500 -0.098 0.000 0.957 453 K HN 0.527 nan 8.250 nan 0.000 0.474 454 L N 2.489 123.626 121.223 -0.143 0.000 2.331 454 L HA 0.252 4.590 4.340 -0.004 0.000 0.268 454 L C 2.007 178.844 176.870 -0.055 0.000 1.015 454 L CA -0.772 54.028 54.840 -0.067 0.000 0.807 454 L CB 1.432 43.469 42.059 -0.037 0.000 1.293 454 L HN 0.861 nan 8.230 nan 0.000 0.451 455 T N -3.028 111.514 114.554 -0.021 0.000 2.802 455 T HA -0.226 4.122 4.350 -0.004 0.000 0.269 455 T C 0.813 175.498 174.700 -0.025 0.000 1.062 455 T CA 1.892 63.982 62.100 -0.016 0.000 1.133 455 T CB -0.671 68.197 68.868 -0.001 0.000 0.852 455 T HN 0.799 nan 8.240 nan 0.000 0.485 456 D N 0.038 120.418 120.400 -0.034 0.000 2.349 456 D HA 0.382 5.020 4.640 -0.004 0.000 0.214 456 D C 1.492 177.752 176.300 -0.066 0.000 1.063 456 D CA 0.290 54.268 54.000 -0.038 0.000 0.847 456 D CB -0.528 40.259 40.800 -0.022 0.000 0.933 456 D HN 0.559 nan 8.370 nan 0.000 0.513 457 G N 0.623 109.369 108.800 -0.089 0.000 2.136 457 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.242 457 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.242 457 G C 0.142 174.937 174.900 -0.175 0.000 0.989 457 G CA -0.294 44.741 45.100 -0.109 0.000 0.682 457 G HN 0.416 nan 8.290 nan 0.000 0.522 458 R N 0.239 120.579 120.500 -0.267 0.000 2.210 458 R HA 0.483 4.821 4.340 -0.004 0.000 0.338 458 R C 0.419 176.292 176.300 -0.711 0.000 1.062 458 R CA -0.313 55.497 56.100 -0.484 0.000 0.902 458 R CB 0.815 30.762 30.300 -0.588 0.000 1.050 458 R HN 0.095 nan 8.270 nan 0.000 0.461 459 V N 6.198 125.803 119.914 -0.514 0.000 2.408 459 V HA 0.209 4.326 4.120 -0.004 0.000 0.267 459 V C -0.441 175.420 176.094 -0.390 0.000 1.047 459 V CA -0.140 61.926 62.300 -0.389 0.000 0.937 459 V CB 0.467 32.185 31.823 -0.174 0.000 0.999 459 V HN 0.528 nan 8.190 nan 0.000 0.472 460 F N 2.583 122.414 119.950 -0.198 0.000 2.311 460 F HA 0.377 4.901 4.527 -0.004 0.000 0.371 460 F C 0.873 176.473 175.800 -0.333 0.000 1.083 460 F CA -0.954 56.840 58.000 -0.342 0.000 1.113 460 F CB 1.219 39.739 39.000 -0.799 0.000 1.349 460 F HN 0.344 nan 8.300 nan 0.000 0.470 461 T N 5.937 120.540 114.554 0.082 0.000 2.794 461 T HA 0.256 4.604 4.350 -0.004 0.000 0.304 461 T C -2.331 172.473 174.700 0.173 0.000 0.973 461 T CA -1.264 60.893 62.100 0.094 0.000 0.972 461 T CB 0.492 69.421 68.868 0.102 0.000 0.952 461 T HN 0.182 nan 8.240 nan 0.000 0.509 462 P HA 0.392 nan 4.420 nan 0.000 0.276 462 P C 0.152 177.620 177.300 0.281 0.000 1.252 462 P CA -0.316 63.010 63.100 0.378 0.000 0.802 462 P CB 0.951 33.017 31.700 0.611 0.000 1.035 463 G N 0.004 108.957 108.800 0.255 0.000 2.489 463 G HA2 0.454 4.411 3.960 -0.004 0.000 0.327 463 G HA3 0.454 4.411 3.960 -0.004 0.000 0.327 463 G C -1.376 173.587 174.900 0.105 0.000 1.189 463 G CA -0.519 44.716 45.100 0.225 0.000 0.962 463 G HN 0.564 nan 8.290 nan 0.000 0.486 464 Q N -0.048 119.756 119.800 0.005 0.000 2.333 464 Q HA 0.497 4.835 4.340 -0.004 0.000 0.267 464 Q C 0.140 175.895 176.000 -0.409 0.000 1.012 464 Q CA -0.913 54.807 55.803 -0.138 0.000 0.824 464 Q CB 1.548 30.252 28.738 -0.057 0.000 1.290 464 Q HN 0.617 nan 8.270 nan 0.000 0.449 465 G N 4.106 112.608 108.800 -0.497 0.000 3.343 465 G HA2 -0.002 3.955 3.960 -0.004 0.000 0.264 465 G HA3 -0.002 3.955 3.960 -0.004 0.000 0.264 465 G C -0.137 174.649 174.900 -0.190 0.000 0.884 465 G CA -0.286 44.456 45.100 -0.596 0.000 1.916 465 G HN 0.485 nan 8.290 nan 0.000 0.618 466 N N 0.762 119.416 118.700 -0.077 0.000 2.499 466 N HA 0.078 4.815 4.740 -0.004 0.000 0.281 466 N C 1.172 176.747 175.510 0.107 0.000 1.098 466 N CA -0.621 52.423 53.050 -0.009 0.000 0.979 466 N CB 0.947 39.366 38.487 -0.114 0.000 1.121 466 N HN 0.077 nan 8.380 nan 0.000 0.466 467 N N 1.473 120.285 118.700 0.188 0.000 2.205 467 N HA -0.165 4.573 4.740 -0.004 0.000 0.186 467 N C 1.612 177.264 175.510 0.237 0.000 1.015 467 N CA 1.112 54.355 53.050 0.323 0.000 0.862 467 N CB -0.421 38.342 38.487 0.460 0.000 0.986 467 N HN 0.575 nan 8.380 nan 0.000 0.429 468 V N -1.419 118.570 119.914 0.125 0.000 2.909 468 V HA -0.262 3.856 4.120 -0.004 0.000 0.265 468 V C 1.500 177.277 176.094 -0.529 0.000 1.128 468 V CA 1.362 63.404 62.300 -0.430 0.000 1.149 468 V CB -1.223 30.512 31.823 -0.145 0.000 0.725 468 V HN 0.274 nan 8.190 nan 0.000 0.511 469 Y N -0.721 119.454 120.300 -0.209 0.000 2.286 469 Y HA 0.069 4.617 4.550 -0.003 0.000 0.293 469 Y C 2.396 178.212 175.900 -0.140 0.000 1.124 469 Y CA 1.286 59.305 58.100 -0.134 0.000 1.178 469 Y CB 0.261 38.704 38.460 -0.028 0.000 1.010 469 Y HN 0.256 nan 8.280 nan 0.000 0.536 470 I N -0.921 119.680 120.570 0.052 0.000 2.594 470 I HA -0.169 3.999 4.170 -0.004 0.000 0.237 470 I C 2.346 178.452 176.117 -0.018 0.000 1.071 470 I CA 0.903 62.247 61.300 0.073 0.000 1.427 470 I CB -1.672 36.460 38.000 0.220 0.000 1.218 470 I HN 0.203 nan 8.210 nan 0.000 0.444 471 F N 2.306 122.324 119.950 0.112 0.000 2.147 471 F HA -0.095 4.430 4.527 -0.004 0.000 0.301 471 F C -0.730 174.963 175.800 -0.177 0.000 1.084 471 F CA 1.086 59.114 58.000 0.046 0.000 1.268 471 F CB -2.947 36.193 39.000 0.233 0.000 1.009 471 F HN 0.096 nan 8.300 nan 0.000 0.486 472 P HA -0.031 nan 4.420 nan 0.000 0.213 472 P C 2.110 179.263 177.300 -0.246 0.000 1.170 472 P CA 2.371 65.235 63.100 -0.394 0.000 0.893 472 P CB -0.525 30.925 31.700 -0.418 0.000 0.784 473 G N -0.642 108.041 108.800 -0.194 0.000 2.443 473 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.219 473 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.219 473 G C 1.559 176.385 174.900 -0.124 0.000 1.131 473 G CA 0.474 45.500 45.100 -0.122 0.000 0.775 473 G HN 0.177 nan 8.290 nan 0.000 0.547 474 V N 0.898 120.723 119.914 -0.148 0.000 2.649 474 V HA 0.044 4.161 4.120 -0.004 0.000 0.248 474 V C 3.169 179.132 176.094 -0.219 0.000 1.054 474 V CA 1.614 63.794 62.300 -0.201 0.000 1.073 474 V CB -0.177 31.498 31.823 -0.247 0.000 0.699 474 V HN 0.439 nan 8.190 nan 0.000 0.463 475 A N -0.069 122.628 122.820 -0.204 0.000 1.898 475 A HA -0.165 4.153 4.320 -0.004 0.000 0.216 475 A C 2.118 179.649 177.584 -0.089 0.000 1.181 475 A CA 1.887 53.836 52.037 -0.146 0.000 0.620 475 A CB -0.505 18.311 19.000 -0.307 0.000 0.819 475 A HN 0.444 nan 8.150 nan 0.000 0.442 476 L N -0.357 120.804 121.223 -0.104 0.000 2.093 476 L HA -0.005 4.333 4.340 -0.004 0.000 0.208 476 L C 2.606 179.447 176.870 -0.048 0.000 1.085 476 L CA 1.984 56.787 54.840 -0.060 0.000 0.755 476 L CB -0.612 41.411 42.059 -0.060 0.000 0.904 476 L HN 0.330 nan 8.230 nan 0.000 0.435 477 A N -1.188 121.593 122.820 -0.065 0.000 1.873 477 A HA -0.124 4.194 4.320 -0.004 0.000 0.215 477 A C 2.239 179.785 177.584 -0.063 0.000 1.186 477 A CA 1.896 53.902 52.037 -0.051 0.000 0.616 477 A CB -1.044 17.914 19.000 -0.070 0.000 0.823 477 A HN 0.271 nan 8.150 nan 0.000 0.442 478 V N 0.115 119.981 119.914 -0.081 0.000 2.427 478 V HA -0.244 3.874 4.120 -0.004 0.000 0.248 478 V C 2.405 178.482 176.094 -0.028 0.000 1.051 478 V CA 1.891 64.152 62.300 -0.065 0.000 1.048 478 V CB -0.611 31.170 31.823 -0.072 0.000 0.666 478 V HN 0.554 nan 8.190 nan 0.000 0.456 479 I N -0.431 120.129 120.570 -0.017 0.000 2.142 479 I HA -0.236 3.932 4.170 -0.004 0.000 0.240 479 I C 2.237 178.356 176.117 0.003 0.000 1.078 479 I CA 1.605 62.902 61.300 -0.005 0.000 1.343 479 I CB -0.231 37.765 38.000 -0.006 0.000 1.046 479 I HN 0.242 nan 8.210 nan 0.000 0.405 480 L N -0.377 120.851 121.223 0.008 0.000 2.275 480 L HA -0.210 4.128 4.340 -0.004 0.000 0.215 480 L C 2.117 179.064 176.870 0.129 0.000 1.119 480 L CA 0.818 55.695 54.840 0.061 0.000 0.790 480 L CB -0.580 41.511 42.059 0.054 0.000 0.919 480 L HN 0.424 nan 8.230 nan 0.000 0.443 481 C N -0.185 119.110 119.300 -0.010 0.000 2.791 481 C HA 0.152 4.610 4.460 -0.004 0.000 0.270 481 C C 1.121 176.053 174.990 -0.096 0.000 1.257 481 C CA -0.577 58.325 59.018 -0.194 0.000 1.699 481 C CB -1.178 26.336 27.740 -0.377 0.000 1.904 481 C HN 0.611 nan 8.230 nan 0.000 0.603 482 N N 1.184 119.892 118.700 0.013 0.000 2.725 482 N HA -0.135 4.603 4.740 -0.004 0.000 0.249 482 N C -0.006 175.590 175.510 0.142 0.000 1.103 482 N CA 1.247 54.340 53.050 0.072 0.000 0.707 482 N CB -1.470 37.086 38.487 0.115 0.000 1.043 482 N HN 0.483 nan 8.380 nan 0.000 0.553 483 T N 0.251 114.860 114.554 0.092 0.000 2.903 483 T HA 0.122 4.470 4.350 -0.004 0.000 0.314 483 T C 1.687 176.433 174.700 0.077 0.000 1.078 483 T CA 0.123 62.317 62.100 0.157 0.000 1.114 483 T CB 0.900 69.792 68.868 0.040 0.000 0.987 483 T HN 0.236 nan 8.240 nan 0.000 0.548 484 R N 0.614 121.155 120.500 0.068 0.000 2.446 484 R HA 0.197 4.535 4.340 -0.004 0.000 0.254 484 R C 0.037 175.958 176.300 -0.633 0.000 0.918 484 R CA -0.095 55.850 56.100 -0.259 0.000 1.069 484 R CB 0.573 30.663 30.300 -0.350 0.000 1.194 484 R HN 0.604 nan 8.270 nan 0.000 0.534 485 H N 0.190 119.334 119.070 0.122 0.000 3.038 485 H HA 0.360 4.914 4.556 -0.003 0.000 0.362 485 H C -0.992 174.398 175.328 0.104 0.000 1.167 485 H CA -0.714 55.407 56.048 0.121 0.000 1.197 485 H CB 2.295 32.124 29.762 0.112 0.000 1.840 485 H HN -0.107 nan 8.280 nan 0.000 0.540 486 I N 2.518 123.220 120.570 0.220 0.000 2.382 486 I HA 0.147 4.315 4.170 -0.004 0.000 0.285 486 I C 0.431 176.644 176.117 0.160 0.000 1.007 486 I CA -0.520 60.850 61.300 0.116 0.000 1.142 486 I CB 1.382 39.420 38.000 0.064 0.000 1.289 486 I HN 0.431 nan 8.210 nan 0.000 0.453 487 S N 2.657 118.428 115.700 0.118 0.000 2.616 487 S HA 0.269 4.736 4.470 -0.004 0.000 0.277 487 S C 0.630 175.329 174.600 0.164 0.000 1.234 487 S CA -0.783 57.510 58.200 0.156 0.000 1.028 487 S CB 1.782 65.069 63.200 0.144 0.000 0.988 487 S HN 0.521 nan 8.310 nan 0.000 0.522 488 D N 1.894 122.443 120.400 0.248 0.000 2.228 488 D HA -0.107 4.531 4.640 -0.004 0.000 0.203 488 D C 1.884 178.308 176.300 0.207 0.000 0.988 488 D CA 1.644 55.843 54.000 0.331 0.000 0.864 488 D CB -0.540 40.415 40.800 0.259 0.000 0.928 488 D HN 0.677 nan 8.370 nan 0.000 0.469 489 S N 0.018 115.797 115.700 0.132 0.000 2.442 489 S HA -0.098 4.370 4.470 -0.004 0.000 0.236 489 S C 2.273 176.788 174.600 -0.141 0.000 1.007 489 S CA 0.414 58.656 58.200 0.070 0.000 0.965 489 S CB -0.240 63.078 63.200 0.196 0.000 0.773 489 S HN 0.136 nan 8.310 nan 0.000 0.504 490 V N 0.796 120.618 119.914 -0.153 0.000 2.548 490 V HA -0.076 4.042 4.120 -0.004 0.000 0.249 490 V C 1.855 177.666 176.094 -0.472 0.000 1.055 490 V CA 1.467 63.530 62.300 -0.396 0.000 1.065 490 V CB -0.858 30.715 31.823 -0.416 0.000 0.681 490 V HN 0.451 nan 8.190 nan 0.000 0.462 491 F N -0.878 119.017 119.950 -0.091 0.000 2.234 491 F HA -0.070 4.454 4.527 -0.004 0.000 0.296 491 F C 2.127 177.890 175.800 -0.062 0.000 1.089 491 F CA 1.034 58.999 58.000 -0.059 0.000 1.343 491 F CB -0.349 38.657 39.000 0.010 0.000 1.040 491 F HN 0.095 nan 8.300 nan 0.000 0.498 492 L N 0.826 122.103 121.223 0.090 0.000 2.042 492 L HA -0.234 4.104 4.340 -0.004 0.000 0.210 492 L C 2.324 179.153 176.870 -0.068 0.000 1.076 492 L CA 1.907 56.766 54.840 0.031 0.000 0.749 492 L CB -0.701 41.369 42.059 0.019 0.000 0.893 492 L HN 0.117 nan 8.230 nan 0.000 0.432 493 E N -0.562 119.500 120.200 -0.230 0.000 2.150 493 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 493 E C 2.042 178.538 176.600 -0.173 0.000 0.985 493 E CA 1.288 57.501 56.400 -0.313 0.000 0.814 493 E CB -0.223 29.031 29.700 -0.743 0.000 0.752 493 E HN 0.503 nan 8.360 nan 0.000 0.466 494 A N 0.874 123.617 122.820 -0.127 0.000 1.898 494 A HA 0.052 4.370 4.320 -0.004 0.000 0.216 494 A C 2.465 180.056 177.584 0.012 0.000 1.181 494 A CA 1.769 53.778 52.037 -0.046 0.000 0.620 494 A CB -1.045 17.959 19.000 0.006 0.000 0.819 494 A HN 0.394 nan 8.150 nan 0.000 0.442 495 A N 0.313 123.160 122.820 0.045 0.000 1.883 495 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 495 A C 2.079 179.671 177.584 0.013 0.000 1.186 495 A CA 2.074 54.146 52.037 0.057 0.000 0.624 495 A CB -0.504 18.544 19.000 0.080 0.000 0.822 495 A HN 0.553 nan 8.150 nan 0.000 0.444 496 K N -0.181 120.215 120.400 -0.008 0.000 2.211 496 K HA 0.099 4.416 4.320 -0.004 0.000 0.203 496 K C 2.125 178.714 176.600 -0.020 0.000 1.050 496 K CA 0.990 57.267 56.287 -0.017 0.000 0.945 496 K CB -0.267 32.220 32.500 -0.023 0.000 0.732 496 K HN 0.440 nan 8.250 nan 0.000 0.451 497 A N 1.082 123.887 122.820 -0.024 0.000 1.929 497 A HA -0.077 4.241 4.320 -0.004 0.000 0.216 497 A C 2.065 179.643 177.584 -0.010 0.000 1.176 497 A CA 0.876 52.903 52.037 -0.018 0.000 0.628 497 A CB -0.370 18.615 19.000 -0.026 0.000 0.816 497 A HN 0.222 nan 8.150 nan 0.000 0.444 498 L N -0.395 120.824 121.223 -0.007 0.000 2.005 498 L HA -0.062 4.276 4.340 -0.004 0.000 0.207 498 L C 2.338 179.181 176.870 -0.045 0.000 1.072 498 L CA 2.835 57.668 54.840 -0.013 0.000 0.744 498 L CB -1.234 40.825 42.059 -0.000 0.000 0.895 498 L HN 0.300 nan 8.230 nan 0.000 0.433 499 T N -0.481 114.038 114.554 -0.057 0.000 2.822 499 T HA -0.175 4.173 4.350 -0.004 0.000 0.270 499 T C 1.918 176.587 174.700 -0.052 0.000 1.064 499 T CA 1.488 63.538 62.100 -0.083 0.000 1.131 499 T CB -0.504 68.318 68.868 -0.076 0.000 0.858 499 T HN 0.696 nan 8.240 nan 0.000 0.483 500 S N 0.709 116.391 115.700 -0.029 0.000 2.555 500 S HA -0.018 4.450 4.470 -0.004 0.000 0.230 500 S C 1.852 176.446 174.600 -0.009 0.000 0.978 500 S CA 0.239 58.430 58.200 -0.015 0.000 0.934 500 S CB -0.181 63.016 63.200 -0.006 0.000 0.766 500 S HN 0.320 nan 8.310 nan 0.000 0.533 501 Q N 0.701 120.494 119.800 -0.012 0.000 2.245 501 Q HA 0.266 4.604 4.340 -0.004 0.000 0.201 501 Q C 0.750 176.751 176.000 0.002 0.000 0.955 501 Q CA 0.106 55.910 55.803 0.002 0.000 0.870 501 Q CB -0.370 28.374 28.738 0.011 0.000 0.945 501 Q HN 0.559 nan 8.270 nan 0.000 0.461 502 L N 3.297 124.510 121.223 -0.017 0.000 2.584 502 L HA -0.017 4.321 4.340 -0.004 0.000 0.272 502 L C 0.435 177.306 176.870 0.002 0.000 1.195 502 L CA 0.146 54.978 54.840 -0.012 0.000 0.920 502 L CB 0.380 42.414 42.059 -0.042 0.000 1.173 502 L HN 0.171 nan 8.230 nan 0.000 0.489 503 T N -0.788 113.776 114.554 0.016 0.000 2.918 503 T HA 0.179 4.527 4.350 -0.004 0.000 0.283 503 T C 0.826 175.539 174.700 0.022 0.000 1.001 503 T CA -0.705 61.407 62.100 0.019 0.000 1.041 503 T CB 1.339 70.221 68.868 0.024 0.000 1.028 503 T HN 0.601 nan 8.240 nan 0.000 0.511 504 D N 1.238 121.650 120.400 0.021 0.000 2.160 504 D HA -0.186 4.452 4.640 -0.004 0.000 0.189 504 D C 1.862 178.183 176.300 0.034 0.000 1.003 504 D CA 2.058 56.073 54.000 0.025 0.000 0.846 504 D CB -0.207 40.607 40.800 0.023 0.000 0.949 504 D HN 0.789 nan 8.370 nan 0.000 0.446 505 E N 0.982 121.203 120.200 0.035 0.000 2.048 505 E HA -0.248 4.100 4.350 -0.004 0.000 0.202 505 E C 1.981 178.614 176.600 0.055 0.000 1.021 505 E CA 1.654 58.080 56.400 0.043 0.000 0.825 505 E CB -0.510 29.212 29.700 0.037 0.000 0.756 505 E HN 0.559 nan 8.360 nan 0.000 0.454 506 E N 0.362 120.594 120.200 0.053 0.000 2.209 506 E HA -0.183 4.165 4.350 -0.004 0.000 0.196 506 E C 2.050 178.695 176.600 0.074 0.000 0.993 506 E CA 0.962 57.402 56.400 0.067 0.000 0.819 506 E CB -0.227 29.511 29.700 0.063 0.000 0.745 506 E HN 0.181 nan 8.360 nan 0.000 0.477 507 L N 1.012 122.269 121.223 0.058 0.000 2.209 507 L HA 0.133 4.470 4.340 -0.004 0.000 0.207 507 L C 2.258 179.176 176.870 0.080 0.000 1.094 507 L CA 1.296 56.170 54.840 0.057 0.000 0.790 507 L CB -0.214 41.864 42.059 0.031 0.000 0.932 507 L HN 0.074 nan 8.230 nan 0.000 0.447 508 A N -1.060 121.807 122.820 0.079 0.000 2.172 508 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 508 A C 1.942 179.608 177.584 0.138 0.000 1.154 508 A CA 1.395 53.489 52.037 0.095 0.000 0.701 508 A CB -0.413 18.631 19.000 0.073 0.000 0.789 508 A HN 0.693 nan 8.150 nan 0.000 0.465 509 Q N -2.080 117.804 119.800 0.139 0.000 2.247 509 Q HA 0.336 4.674 4.340 -0.004 0.000 0.211 509 Q C 1.057 177.199 176.000 0.237 0.000 0.861 509 Q CA 0.348 56.258 55.803 0.178 0.000 0.949 509 Q CB 0.591 29.404 28.738 0.124 0.000 1.115 509 Q HN 0.767 nan 8.270 nan 0.000 0.507 510 G N 1.675 110.598 108.800 0.205 0.000 2.179 510 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.220 510 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.220 510 G C 0.030 175.054 174.900 0.208 0.000 0.990 510 G CA -0.548 44.688 45.100 0.227 0.000 0.646 510 G HN 0.174 nan 8.290 nan 0.000 0.517 511 R N -0.016 120.581 120.500 0.162 0.000 2.370 511 R HA 0.439 4.776 4.340 -0.004 0.000 0.309 511 R C 0.858 177.207 176.300 0.083 0.000 1.059 511 R CA -0.428 55.761 56.100 0.148 0.000 0.981 511 R CB 0.473 30.851 30.300 0.130 0.000 0.972 511 R HN 0.101 nan 8.270 nan 0.000 0.437 512 L N 4.134 125.395 121.223 0.064 0.000 2.628 512 L HA 0.220 4.558 4.340 -0.004 0.000 0.229 512 L C -0.818 175.745 176.870 -0.512 0.000 1.137 512 L CA 0.428 55.174 54.840 -0.157 0.000 0.909 512 L CB -0.274 41.699 42.059 -0.144 0.000 1.137 512 L HN 0.538 nan 8.230 nan 0.000 0.470 513 Y N -1.905 118.352 120.300 -0.072 0.000 2.597 513 Y HA 0.505 5.052 4.550 -0.004 0.000 0.340 513 Y C -2.329 173.510 175.900 -0.101 0.000 1.097 513 Y CA -2.663 55.317 58.100 -0.199 0.000 1.037 513 Y CB 0.941 39.185 38.460 -0.360 0.000 1.305 513 Y HN -0.212 nan 8.280 nan 0.000 0.463 514 P HA 0.214 nan 4.420 nan 0.000 0.274 514 P C -2.699 174.737 177.300 0.227 0.000 1.237 514 P CA -1.584 61.583 63.100 0.112 0.000 0.793 514 P CB 0.014 31.771 31.700 0.094 0.000 0.977 515 P HA -0.000 nan 4.420 nan 0.000 0.263 515 P C 0.747 178.157 177.300 0.185 0.000 1.195 515 P CA 0.016 63.218 63.100 0.169 0.000 0.762 515 P CB 0.158 31.922 31.700 0.107 0.000 0.799 516 L N 3.779 125.097 121.223 0.159 0.000 2.353 516 L HA -0.149 4.189 4.340 -0.004 0.000 0.220 516 L C 2.169 179.041 176.870 0.003 0.000 1.133 516 L CA 1.487 56.339 54.840 0.019 0.000 0.798 516 L CB -1.813 40.200 42.059 -0.077 0.000 0.922 516 L HN 0.406 nan 8.230 nan 0.000 0.445 517 A N 0.237 123.079 122.820 0.037 0.000 1.940 517 A HA -0.178 4.140 4.320 -0.004 0.000 0.219 517 A C 1.329 178.925 177.584 0.020 0.000 1.176 517 A CA 1.739 53.791 52.037 0.025 0.000 0.631 517 A CB -0.588 18.432 19.000 0.034 0.000 0.814 517 A HN 0.716 nan 8.150 nan 0.000 0.446 518 N N -0.326 118.397 118.700 0.038 0.000 2.635 518 N HA 0.170 4.908 4.740 -0.004 0.000 0.307 518 N C 0.533 176.066 175.510 0.038 0.000 1.433 518 N CA -0.164 52.906 53.050 0.032 0.000 0.973 518 N CB 0.604 39.114 38.487 0.039 0.000 1.304 518 N HN 0.324 nan 8.380 nan 0.000 0.507 519 I N 1.209 121.784 120.570 0.008 0.000 2.567 519 I HA -0.248 3.920 4.170 -0.004 0.000 0.257 519 I C 2.140 178.247 176.117 -0.018 0.000 1.184 519 I CA 1.398 62.688 61.300 -0.017 0.000 1.451 519 I CB -0.002 37.925 38.000 -0.121 0.000 1.089 519 I HN 0.193 nan 8.210 nan 0.000 0.441 520 Q N 0.696 120.487 119.800 -0.015 0.000 1.917 520 Q HA -0.284 4.054 4.340 -0.004 0.000 0.205 520 Q C 2.089 178.085 176.000 -0.008 0.000 0.988 520 Q CA 2.206 57.999 55.803 -0.016 0.000 0.851 520 Q CB -0.753 27.976 28.738 -0.015 0.000 0.916 520 Q HN 0.769 nan 8.270 nan 0.000 0.424 521 E N 0.878 121.079 120.200 0.002 0.000 2.118 521 E HA -0.160 4.188 4.350 -0.004 0.000 0.195 521 E C 2.053 178.664 176.600 0.018 0.000 0.992 521 E CA 1.454 57.858 56.400 0.007 0.000 0.804 521 E CB -0.237 29.470 29.700 0.011 0.000 0.741 521 E HN 0.081 nan 8.360 nan 0.000 0.458 522 V N 1.009 120.944 119.914 0.035 0.000 2.490 522 V HA -0.216 3.902 4.120 -0.004 0.000 0.250 522 V C 2.365 178.482 176.094 0.038 0.000 1.061 522 V CA 1.927 64.261 62.300 0.058 0.000 1.064 522 V CB -0.239 31.659 31.823 0.125 0.000 0.670 522 V HN 0.333 nan 8.190 nan 0.000 0.461 523 S N -0.424 115.282 115.700 0.009 0.000 2.395 523 S HA -0.023 4.445 4.470 -0.004 0.000 0.225 523 S C 1.867 176.450 174.600 -0.028 0.000 1.027 523 S CA 0.847 59.029 58.200 -0.029 0.000 0.965 523 S CB -0.105 63.051 63.200 -0.072 0.000 0.812 523 S HN 0.367 nan 8.310 nan 0.000 0.482 524 I N 2.805 123.365 120.570 -0.016 0.000 2.163 524 I HA -0.084 4.083 4.170 -0.004 0.000 0.240 524 I C 1.845 177.962 176.117 0.000 0.000 1.081 524 I CA 1.151 62.444 61.300 -0.011 0.000 1.353 524 I CB -1.730 36.266 38.000 -0.007 0.000 1.054 524 I HN 0.213 nan 8.210 nan 0.000 0.407 525 N N 1.092 119.796 118.700 0.007 0.000 2.205 525 N HA -0.151 4.587 4.740 -0.004 0.000 0.186 525 N C 1.912 177.428 175.510 0.010 0.000 1.015 525 N CA 1.156 54.214 53.050 0.013 0.000 0.862 525 N CB -0.362 38.135 38.487 0.017 0.000 0.986 525 N HN 0.385 nan 8.380 nan 0.000 0.429 526 I N 0.284 120.855 120.570 0.002 0.000 2.546 526 I HA -0.153 4.015 4.170 -0.004 0.000 0.255 526 I C 2.108 178.212 176.117 -0.020 0.000 1.163 526 I CA 0.519 61.814 61.300 -0.010 0.000 1.457 526 I CB -0.149 37.844 38.000 -0.013 0.000 1.092 526 I HN 0.082 nan 8.210 nan 0.000 0.434 527 A N 1.268 124.078 122.820 -0.018 0.000 1.855 527 A HA -0.146 4.172 4.320 -0.004 0.000 0.215 527 A C 2.256 179.849 177.584 0.016 0.000 1.191 527 A CA 1.315 53.342 52.037 -0.017 0.000 0.613 527 A CB -0.732 18.258 19.000 -0.018 0.000 0.829 527 A HN 0.326 nan 8.150 nan 0.000 0.442 528 I N -0.534 120.056 120.570 0.034 0.000 2.264 528 I HA -0.263 3.905 4.170 -0.004 0.000 0.248 528 I C 2.458 178.611 176.117 0.060 0.000 1.111 528 I CA 1.232 62.570 61.300 0.063 0.000 1.382 528 I CB -0.243 37.791 38.000 0.057 0.000 1.060 528 I HN 0.216 nan 8.210 nan 0.000 0.418 529 K N 0.573 120.995 120.400 0.037 0.000 2.001 529 K HA -0.077 4.241 4.320 -0.004 0.000 0.208 529 K C 2.123 178.753 176.600 0.049 0.000 1.048 529 K CA 1.189 57.498 56.287 0.037 0.000 0.932 529 K CB -0.536 31.971 32.500 0.011 0.000 0.715 529 K HN 0.193 nan 8.250 nan 0.000 0.437 530 V N 1.908 121.829 119.914 0.011 0.000 2.594 530 V HA -0.213 3.904 4.120 -0.004 0.000 0.253 530 V C 2.618 178.749 176.094 0.062 0.000 1.069 530 V CA 2.211 64.515 62.300 0.008 0.000 1.082 530 V CB -1.128 30.649 31.823 -0.078 0.000 0.680 530 V HN 0.539 nan 8.190 nan 0.000 0.469 531 T N -1.719 112.860 114.554 0.040 0.000 2.770 531 T HA -0.185 4.163 4.350 -0.004 0.000 0.263 531 T C 1.693 176.431 174.700 0.063 0.000 1.039 531 T CA 1.436 63.541 62.100 0.008 0.000 1.142 531 T CB -0.377 68.529 68.868 0.063 0.000 0.868 531 T HN 0.515 nan 8.240 nan 0.000 0.435 532 E N 0.195 120.470 120.200 0.125 0.000 2.130 532 E HA -0.168 4.180 4.350 -0.004 0.000 0.196 532 E C 1.856 178.537 176.600 0.135 0.000 0.998 532 E CA 1.572 58.058 56.400 0.144 0.000 0.806 532 E CB -0.352 29.415 29.700 0.110 0.000 0.738 532 E HN 0.749 nan 8.360 nan 0.000 0.459 533 Y N 0.844 121.148 120.300 0.006 0.000 2.263 533 Y HA -0.122 4.426 4.550 -0.004 0.000 0.292 533 Y C 1.820 177.704 175.900 -0.028 0.000 1.130 533 Y CA 1.073 59.167 58.100 -0.009 0.000 1.179 533 Y CB -0.011 38.432 38.460 -0.029 0.000 0.998 533 Y HN -0.060 nan 8.280 nan 0.000 0.532 534 L N -1.165 120.044 121.223 -0.024 0.000 2.027 534 L HA -0.232 4.106 4.340 -0.004 0.000 0.206 534 L C 2.146 178.880 176.870 -0.227 0.000 1.074 534 L CA 1.593 56.327 54.840 -0.176 0.000 0.745 534 L CB -0.816 41.140 42.059 -0.171 0.000 0.898 534 L HN 0.257 nan 8.230 nan 0.000 0.433 535 Y N -0.318 119.889 120.300 -0.155 0.000 2.089 535 Y HA -0.296 4.252 4.550 -0.004 0.000 0.282 535 Y C 2.683 178.504 175.900 -0.131 0.000 1.139 535 Y CA 0.934 58.943 58.100 -0.152 0.000 1.123 535 Y CB -0.359 38.023 38.460 -0.130 0.000 0.980 535 Y HN 0.149 nan 8.280 nan 0.000 0.493 536 A N 0.032 122.881 122.820 0.049 0.000 2.093 536 A HA -0.237 4.081 4.320 -0.004 0.000 0.222 536 A C 1.515 179.018 177.584 -0.134 0.000 1.162 536 A CA 2.021 54.032 52.037 -0.043 0.000 0.655 536 A CB -0.585 18.386 19.000 -0.048 0.000 0.805 536 A HN 0.560 nan 8.150 nan 0.000 0.461 537 N N -0.178 118.372 118.700 -0.250 0.000 2.275 537 N HA 0.068 4.806 4.740 -0.004 0.000 0.236 537 N C -0.820 174.583 175.510 -0.178 0.000 1.154 537 N CA 0.086 52.967 53.050 -0.282 0.000 0.866 537 N CB 0.397 38.546 38.487 -0.562 0.000 1.093 537 N HN 0.372 nan 8.380 nan 0.000 0.515 541 F N -0.052 119.689 119.950 -0.348 0.000 2.817 541 F HA 0.313 4.838 4.527 -0.003 0.000 0.333 541 F C 1.285 176.976 175.800 -0.181 0.000 1.085 541 F CA -0.186 57.699 58.000 -0.193 0.000 1.170 541 F CB 0.734 39.736 39.000 0.002 0.000 1.066 541 F HN 0.508 nan 8.300 nan 0.000 0.564 542 R N 1.108 121.560 120.500 -0.081 0.000 2.351 542 R HA 0.042 4.380 4.340 -0.004 0.000 0.321 542 R C 0.012 176.284 176.300 -0.047 0.000 1.182 542 R CA 0.275 56.402 56.100 0.044 0.000 1.011 542 R CB -0.577 29.791 30.300 0.112 0.000 1.048 542 R HN 0.356 nan 8.270 nan 0.000 0.490 543 Y N 3.375 123.786 120.300 0.185 0.000 2.490 543 Y HA 0.124 4.672 4.550 -0.004 0.000 0.285 543 Y C -0.883 175.030 175.900 0.022 0.000 1.117 543 Y CA -0.349 57.825 58.100 0.123 0.000 1.262 543 Y CB 0.264 38.778 38.460 0.090 0.000 1.043 543 Y HN 0.491 nan 8.280 nan 0.000 0.553 544 P HA -0.079 nan 4.420 nan 0.000 0.245 544 P C -0.513 176.776 177.300 -0.019 0.000 1.670 544 P CA 0.283 63.435 63.100 0.086 0.000 1.146 544 P CB -0.718 31.030 31.700 0.080 0.000 1.954 545 E N 4.046 124.193 120.200 -0.090 0.000 2.694 545 E HA -0.039 4.309 4.350 -0.004 0.000 0.250 545 E C -1.534 174.829 176.600 -0.396 0.000 0.963 545 E CA -1.340 54.784 56.400 -0.460 0.000 0.949 545 E CB 0.173 29.514 29.700 -0.599 0.000 0.911 545 E HN 0.274 nan 8.360 nan 0.000 0.500 546 P HA 0.014 nan 4.420 nan 0.000 0.271 546 P C -0.231 176.931 177.300 -0.231 0.000 1.218 546 P CA 0.085 63.013 63.100 -0.288 0.000 0.780 546 P CB 1.167 32.662 31.700 -0.341 0.000 0.901 547 E N 0.026 120.156 120.200 -0.117 0.000 2.102 547 E HA -0.083 4.265 4.350 -0.004 0.000 0.190 547 E C 0.035 176.606 176.600 -0.050 0.000 0.971 547 E CA 0.609 56.957 56.400 -0.087 0.000 0.821 547 E CB 0.195 29.864 29.700 -0.052 0.000 0.777 547 E HN 0.455 nan 8.360 nan 0.000 0.460 548 D N 0.412 120.803 120.400 -0.014 0.000 2.518 548 D HA 0.071 4.709 4.640 -0.004 0.000 0.230 548 D C 0.314 176.653 176.300 0.065 0.000 1.138 548 D CA -0.112 53.902 54.000 0.023 0.000 0.964 548 D CB 0.603 41.423 40.800 0.035 0.000 1.011 548 D HN -0.210 nan 8.370 nan 0.000 0.517 549 K N 1.526 121.960 120.400 0.057 0.000 2.211 549 K HA -0.085 4.233 4.320 -0.004 0.000 0.204 549 K C 1.753 178.459 176.600 0.176 0.000 1.047 549 K CA 1.210 57.574 56.287 0.128 0.000 0.935 549 K CB -0.022 32.545 32.500 0.111 0.000 0.728 549 K HN 0.419 nan 8.250 nan 0.000 0.452 550 A N 0.681 123.567 122.820 0.110 0.000 1.855 550 A HA -0.186 4.132 4.320 -0.004 0.000 0.215 550 A C 2.078 179.716 177.584 0.090 0.000 1.191 550 A CA 1.677 53.766 52.037 0.086 0.000 0.613 550 A CB -0.413 18.619 19.000 0.055 0.000 0.829 550 A HN 0.245 nan 8.150 nan 0.000 0.442 551 K N -1.787 118.668 120.400 0.092 0.000 2.063 551 K HA -0.210 4.108 4.320 -0.004 0.000 0.208 551 K C 1.923 178.591 176.600 0.113 0.000 1.048 551 K CA 1.768 58.104 56.287 0.082 0.000 0.928 551 K CB -0.385 32.160 32.500 0.076 0.000 0.713 551 K HN 0.531 nan 8.250 nan 0.000 0.442 552 Y N 0.888 121.204 120.300 0.028 0.000 2.128 552 Y HA -0.274 4.274 4.550 -0.003 0.000 0.284 552 Y C 1.829 177.751 175.900 0.036 0.000 1.154 552 Y CA 1.615 59.739 58.100 0.039 0.000 1.149 552 Y CB -0.311 38.185 38.460 0.061 0.000 0.976 552 Y HN -0.159 nan 8.280 nan 0.000 0.505 553 V N 0.435 120.391 119.914 0.070 0.000 2.255 553 V HA -0.283 3.835 4.120 -0.004 0.000 0.243 553 V C 2.191 178.247 176.094 -0.063 0.000 1.038 553 V CA 2.350 64.628 62.300 -0.037 0.000 1.008 553 V CB -0.620 31.232 31.823 0.049 0.000 0.645 553 V HN 0.283 nan 8.190 nan 0.000 0.449 554 K N -0.025 120.365 120.400 -0.017 0.000 2.152 554 K HA -0.213 4.105 4.320 -0.004 0.000 0.206 554 K C 2.015 178.589 176.600 -0.043 0.000 1.048 554 K CA 1.625 57.898 56.287 -0.024 0.000 0.933 554 K CB -0.192 32.305 32.500 -0.005 0.000 0.721 554 K HN 0.530 nan 8.250 nan 0.000 0.447 555 E N 0.173 120.342 120.200 -0.052 0.000 2.347 555 E HA -0.105 4.243 4.350 -0.004 0.000 0.196 555 E C 1.191 177.741 176.600 -0.084 0.000 1.008 555 E CA 0.611 56.977 56.400 -0.058 0.000 0.852 555 E CB 0.206 29.881 29.700 -0.041 0.000 0.783 555 E HN 0.194 nan 8.360 nan 0.000 0.505 556 R N 0.409 120.834 120.500 -0.125 0.000 2.472 556 R HA 0.052 4.390 4.340 -0.004 0.000 0.279 556 R C 0.186 176.457 176.300 -0.049 0.000 0.953 556 R CA 0.023 56.054 56.100 -0.114 0.000 1.088 556 R CB 0.828 30.996 30.300 -0.220 0.000 1.197 556 R HN 0.018 nan 8.270 nan 0.000 0.536 557 T N -2.216 112.317 114.554 -0.035 0.000 2.897 557 T HA 0.099 4.447 4.350 -0.004 0.000 0.294 557 T C -0.304 174.423 174.700 0.045 0.000 1.004 557 T CA -0.725 61.379 62.100 0.008 0.000 1.106 557 T CB 1.215 70.075 68.868 -0.013 0.000 0.949 557 T HN 0.228 nan 8.240 nan 0.000 0.520 558 W N 3.394 124.641 121.300 -0.088 0.000 2.266 558 W HA 0.520 5.179 4.660 -0.003 0.000 0.317 558 W C -0.128 176.335 176.519 -0.093 0.000 1.310 558 W CA -0.810 56.482 57.345 -0.088 0.000 1.207 558 W CB 0.484 29.876 29.460 -0.113 0.000 1.199 558 W HN 0.560 nan 8.180 nan 0.000 0.544 559 R N 2.209 122.211 120.500 -0.829 0.000 2.598 559 R HA 0.246 4.584 4.340 -0.004 0.000 0.279 559 R C 1.213 176.691 176.300 -1.370 0.000 0.984 559 R CA -0.117 55.513 56.100 -0.784 0.000 0.999 559 R CB 1.456 31.474 30.300 -0.470 0.000 1.114 559 R HN 0.528 nan 8.270 nan 0.000 0.493 560 S N -0.470 114.712 115.700 -0.864 0.000 2.575 560 S HA 0.100 4.568 4.470 -0.004 0.000 0.215 560 S C 0.023 174.318 174.600 -0.508 0.000 0.966 560 S CA -0.187 57.573 58.200 -0.734 0.000 0.911 560 S CB -0.035 62.975 63.200 -0.316 0.000 0.780 560 S HN 0.465 nan 8.310 nan 0.000 0.514 561 E N 1.644 121.584 120.200 -0.434 0.000 2.442 561 E HA 0.193 4.541 4.350 -0.004 0.000 0.262 561 E C -0.644 175.835 176.600 -0.202 0.000 1.004 561 E CA 0.183 56.407 56.400 -0.293 0.000 0.928 561 E CB 0.087 29.666 29.700 -0.203 0.000 0.937 561 E HN 0.516 nan 8.360 nan 0.000 0.446 562 Y N 1.764 121.994 120.300 -0.116 0.000 2.397 562 Y HA 0.015 4.563 4.550 -0.004 0.000 0.335 562 Y C 0.672 176.529 175.900 -0.071 0.000 1.213 562 Y CA -0.365 57.681 58.100 -0.089 0.000 1.391 562 Y CB 0.791 39.194 38.460 -0.095 0.000 1.293 562 Y HN 0.409 nan 8.280 nan 0.000 0.557 563 D N 0.721 121.208 120.400 0.145 0.000 2.277 563 D HA 0.076 4.714 4.640 -0.004 0.000 0.250 563 D C -0.641 175.697 176.300 0.063 0.000 1.032 563 D CA -0.406 53.639 54.000 0.075 0.000 0.947 563 D CB 1.758 42.601 40.800 0.072 0.000 1.159 563 D HN 0.313 nan 8.370 nan 0.000 0.460 564 S N 0.477 116.208 115.700 0.052 0.000 2.505 564 S HA 0.203 4.671 4.470 -0.004 0.000 0.276 564 S C 0.897 175.535 174.600 0.065 0.000 1.274 564 S CA -0.504 57.728 58.200 0.053 0.000 1.053 564 S CB 0.103 63.329 63.200 0.043 0.000 0.919 564 S HN 0.327 nan 8.310 nan 0.000 0.490 565 L N 4.902 126.176 121.223 0.085 0.000 2.728 565 L HA 0.331 4.668 4.340 -0.004 0.000 0.238 565 L C 0.207 177.119 176.870 0.070 0.000 1.143 565 L CA -0.193 54.705 54.840 0.097 0.000 0.937 565 L CB 0.168 42.329 42.059 0.169 0.000 1.225 565 L HN 0.468 nan 8.230 nan 0.000 0.507 566 L N 3.809 125.067 121.223 0.059 0.000 2.369 566 L HA 0.250 4.588 4.340 -0.004 0.000 0.279 566 L C -1.569 175.324 176.870 0.038 0.000 1.108 566 L CA -0.975 53.891 54.840 0.042 0.000 0.852 566 L CB 0.892 42.975 42.059 0.041 0.000 1.169 566 L HN -0.005 nan 8.230 nan 0.000 0.452 567 P HA 0.062 nan 4.420 nan 0.000 0.271 567 P C -0.765 176.566 177.300 0.051 0.000 1.218 567 P CA -0.449 62.671 63.100 0.034 0.000 0.780 567 P CB 0.814 32.523 31.700 0.015 0.000 0.901 568 D N 1.740 122.189 120.400 0.081 0.000 2.346 568 D HA 0.158 4.796 4.640 -0.004 0.000 0.260 568 D C -0.616 175.810 176.300 0.209 0.000 1.252 568 D CA 0.062 54.145 54.000 0.138 0.000 0.895 568 D CB 0.117 41.001 40.800 0.141 0.000 1.097 568 D HN -0.048 nan 8.370 nan 0.000 0.489 569 V N 6.086 126.101 119.914 0.167 0.000 2.417 569 V HA 0.546 4.663 4.120 -0.004 0.000 0.291 569 V C -0.461 175.742 176.094 0.181 0.000 1.024 569 V CA -0.674 61.668 62.300 0.071 0.000 0.861 569 V CB 0.624 32.443 31.823 -0.007 0.000 0.985 569 V HN 0.474 nan 8.190 nan 0.000 0.436 570 Y N 1.200 121.460 120.300 -0.066 0.000 2.624 570 Y HA 0.656 5.204 4.550 -0.004 0.000 0.334 570 Y C -0.383 175.480 175.900 -0.060 0.000 1.155 570 Y CA -1.236 56.845 58.100 -0.032 0.000 1.046 570 Y CB 1.044 39.513 38.460 0.015 0.000 1.316 570 Y HN 0.459 nan 8.280 nan 0.000 0.457 571 E N 0.521 120.768 120.200 0.078 0.000 2.376 571 E HA 0.066 4.414 4.350 -0.004 0.000 0.254 571 E C -1.448 175.293 176.600 0.234 0.000 1.213 571 E CA -0.187 56.237 56.400 0.041 0.000 0.945 571 E CB 0.741 30.498 29.700 0.094 0.000 1.057 571 E HN 0.705 nan 8.360 nan 0.000 0.479 572 W N 3.004 124.312 121.300 0.013 0.000 2.413 572 W HA 0.270 4.928 4.660 -0.004 0.000 0.308 572 W C -1.572 174.970 176.519 0.039 0.000 0.997 572 W CA -2.346 55.023 57.345 0.041 0.000 1.447 572 W CB -0.453 29.005 29.460 -0.004 0.000 1.263 572 W HN 0.419 nan 8.180 nan 0.000 0.416 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.171 63.100 0.118 0.000 0.800 573 P CB 0.000 31.753 31.700 0.088 0.000 0.726