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 1pjl_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 0.000 176.590 176.600 -0.016 0.000 1.382 23 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 23 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 24 K N 1.683 122.067 120.400 -0.028 0.000 2.533 24 K HA 0.932 5.241 4.320 -0.019 0.000 0.284 24 K C 0.205 176.773 176.600 -0.054 0.000 1.025 24 K CA -0.237 56.024 56.287 -0.043 0.000 0.900 24 K CB 1.242 33.715 32.500 -0.045 0.000 1.519 24 K HN 1.045 nan 8.250 nan 0.000 0.432 25 G N 1.079 109.832 108.800 -0.079 0.000 2.512 25 G HA2 -0.267 3.681 3.960 -0.019 0.000 0.210 25 G HA3 -0.267 3.681 3.960 -0.019 0.000 0.210 25 G C 0.210 175.055 174.900 -0.093 0.000 1.295 25 G CA 0.210 45.262 45.100 -0.081 0.000 0.934 25 G HN 0.886 nan 8.290 nan 0.000 0.554 26 K N 0.922 121.278 120.400 -0.073 0.000 2.097 26 K HA 0.014 4.322 4.320 -0.019 0.000 0.206 26 K C -0.069 176.506 176.600 -0.043 0.000 1.049 26 K CA 2.273 58.522 56.287 -0.064 0.000 0.933 26 K CB -0.875 31.598 32.500 -0.044 0.000 0.717 26 K HN 0.301 nan 8.250 nan 0.000 0.442 27 P HA -0.167 nan 4.420 nan 0.000 0.219 27 P C 0.103 177.400 177.300 -0.004 0.000 1.144 27 P CA 0.704 63.792 63.100 -0.020 0.000 0.806 27 P CB 0.084 31.770 31.700 -0.023 0.000 0.771 31 N N 2.569 121.283 118.700 0.022 0.000 2.472 31 N HA 0.209 4.938 4.740 -0.019 0.000 0.277 31 N C -2.022 173.508 175.510 0.033 0.000 1.081 31 N CA -1.412 51.645 53.050 0.012 0.000 0.973 31 N CB 2.239 40.730 38.487 0.007 0.000 1.105 31 N HN -0.127 nan 8.380 nan 0.000 0.470 32 P HA -0.004 nan 4.420 nan 0.000 0.219 32 P C 1.005 178.344 177.300 0.064 0.000 1.150 32 P CA 1.112 64.231 63.100 0.032 0.000 0.814 32 P CB 0.350 32.049 31.700 -0.001 0.000 0.787 33 R N -0.537 119.996 120.500 0.055 0.000 2.120 33 R HA -0.071 4.257 4.340 -0.019 0.000 0.234 33 R C 2.039 178.398 176.300 0.099 0.000 1.123 33 R CA 2.095 58.246 56.100 0.086 0.000 0.975 33 R CB -1.203 29.131 30.300 0.055 0.000 0.866 33 R HN 0.380 nan 8.270 nan 0.000 0.446 34 T N -1.510 113.095 114.554 0.085 0.000 2.904 34 T HA -0.035 4.304 4.350 -0.019 0.000 0.243 34 T C 1.023 175.785 174.700 0.103 0.000 1.024 34 T CA -0.307 61.856 62.100 0.106 0.000 1.158 34 T CB -0.555 68.391 68.868 0.129 0.000 0.867 34 T HN 0.037 nan 8.240 nan 0.000 0.429 35 N N 2.805 121.597 118.700 0.153 0.000 2.237 35 N HA -0.042 4.687 4.740 -0.019 0.000 0.245 35 N C 0.007 175.385 175.510 -0.219 0.000 1.239 35 N CA 0.578 53.719 53.050 0.152 0.000 0.842 35 N CB 0.244 38.829 38.487 0.164 0.000 1.089 35 N HN 0.605 nan 8.380 nan 0.000 0.454 36 K N 1.259 121.261 120.400 -0.663 0.000 2.684 36 K HA 0.282 4.591 4.320 -0.019 0.000 0.189 36 K C 0.665 176.956 176.600 -0.516 0.000 1.154 36 K CA -0.202 55.624 56.287 -0.769 0.000 1.109 36 K CB -0.033 31.548 32.500 -1.532 0.000 0.826 36 K HN 0.703 nan 8.250 nan 0.000 0.501 40 F N 2.674 122.552 119.950 -0.121 0.000 2.472 40 F HA 0.355 4.870 4.527 -0.019 0.000 0.364 40 F C 1.600 177.360 175.800 -0.066 0.000 1.090 40 F CA 1.099 59.027 58.000 -0.119 0.000 1.188 40 F CB 1.106 40.052 39.000 -0.090 0.000 1.105 40 F HN 0.249 nan 8.300 nan 0.000 0.536 41 T N 3.870 118.507 114.554 0.138 0.000 2.940 41 T HA -0.011 4.327 4.350 -0.019 0.000 0.309 41 T C 1.213 175.957 174.700 0.073 0.000 1.056 41 T CA -0.832 61.317 62.100 0.081 0.000 1.137 41 T CB 0.792 69.694 68.868 0.056 0.000 0.976 41 T HN 0.638 nan 8.240 nan 0.000 0.547 42 L N 2.679 123.930 121.223 0.047 0.000 2.021 42 L HA -0.139 4.189 4.340 -0.019 0.000 0.215 42 L C 2.739 179.619 176.870 0.016 0.000 1.074 42 L CA 2.387 57.244 54.840 0.027 0.000 0.760 42 L CB -1.244 40.828 42.059 0.021 0.000 0.889 42 L HN 0.986 nan 8.230 nan 0.000 0.433 43 Q N -0.797 119.015 119.800 0.020 0.000 2.084 43 Q HA -0.236 4.092 4.340 -0.019 0.000 0.202 43 Q C 2.168 178.174 176.000 0.008 0.000 0.978 43 Q CA 2.058 57.869 55.803 0.012 0.000 0.844 43 Q CB -0.063 28.686 28.738 0.017 0.000 0.898 43 Q HN 0.681 nan 8.270 nan 0.000 0.426 44 E N -0.435 119.782 120.200 0.029 0.000 2.072 44 E HA -0.173 4.166 4.350 -0.019 0.000 0.191 44 E C 2.091 178.670 176.600 -0.036 0.000 0.985 44 E CA 0.875 57.291 56.400 0.027 0.000 0.801 44 E CB 0.073 29.841 29.700 0.113 0.000 0.750 44 E HN 0.268 nan 8.360 nan 0.000 0.452 45 R N 0.983 121.458 120.500 -0.043 0.000 2.094 45 R HA -0.120 4.209 4.340 -0.019 0.000 0.239 45 R C 1.337 177.586 176.300 -0.084 0.000 1.137 45 R CA 1.025 57.061 56.100 -0.107 0.000 0.943 45 R CB -0.492 29.772 30.300 -0.061 0.000 0.850 45 R HN 0.306 nan 8.270 nan 0.000 0.433 49 G N 1.834 110.575 108.800 -0.098 0.000 2.324 49 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.292 49 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.292 49 G C 0.444 175.269 174.900 -0.124 0.000 1.079 49 G CA 0.629 45.673 45.100 -0.093 0.000 1.026 49 G HN 0.324 nan 8.290 nan 0.000 0.506 50 L N -0.897 120.235 121.223 -0.151 0.000 3.135 50 L HA 0.277 4.605 4.340 -0.019 0.000 0.279 50 L C 1.115 177.907 176.870 -0.129 0.000 1.200 50 L CA -0.536 54.192 54.840 -0.188 0.000 1.016 50 L CB 0.320 42.168 42.059 -0.352 0.000 1.391 50 L HN 0.216 nan 8.230 nan 0.000 0.588 51 Q N 1.243 120.988 119.800 -0.091 0.000 2.330 51 Q HA 0.165 4.493 4.340 -0.019 0.000 0.279 51 Q C 1.226 177.197 176.000 -0.048 0.000 1.024 51 Q CA 1.246 57.014 55.803 -0.059 0.000 0.900 51 Q CB 1.092 29.803 28.738 -0.045 0.000 1.221 51 Q HN 0.436 nan 8.270 nan 0.000 0.396 52 G N 2.947 111.726 108.800 -0.034 0.000 2.168 52 G HA2 -0.249 3.700 3.960 -0.019 0.000 0.257 52 G HA3 -0.249 3.700 3.960 -0.019 0.000 0.257 52 G C 0.456 175.340 174.900 -0.028 0.000 0.997 52 G CA 0.598 45.683 45.100 -0.025 0.000 0.708 52 G HN 0.578 nan 8.290 nan 0.000 0.520 53 L N -1.343 119.857 121.223 -0.038 0.000 2.817 53 L HA 0.502 4.830 4.340 -0.019 0.000 0.248 53 L C 0.827 177.683 176.870 -0.024 0.000 1.133 53 L CA 0.149 54.965 54.840 -0.039 0.000 0.935 53 L CB 0.390 42.408 42.059 -0.069 0.000 1.266 53 L HN 0.172 nan 8.230 nan 0.000 0.535 54 L N -0.092 121.122 121.223 -0.015 0.000 2.388 54 L HA 0.487 4.815 4.340 -0.019 0.000 0.264 54 L C -2.318 174.564 176.870 0.021 0.000 0.998 54 L CA -1.826 53.023 54.840 0.015 0.000 0.817 54 L CB 2.255 44.333 42.059 0.032 0.000 1.338 54 L HN -0.219 nan 8.230 nan 0.000 0.414 55 P HA 0.071 nan 4.420 nan 0.000 0.264 55 P C -2.020 175.298 177.300 0.030 0.000 1.193 55 P CA -0.881 62.236 63.100 0.029 0.000 0.763 55 P CB -0.012 31.710 31.700 0.035 0.000 0.810 56 P HA -0.193 nan 4.420 nan 0.000 0.223 56 P C 0.502 177.819 177.300 0.027 0.000 1.140 56 P CA 1.383 64.496 63.100 0.021 0.000 0.783 56 P CB 0.191 31.900 31.700 0.015 0.000 0.759 57 K N 0.877 121.297 120.400 0.033 0.000 2.202 57 K HA 0.227 4.535 4.320 -0.019 0.000 0.264 57 K C 0.172 176.800 176.600 0.046 0.000 1.010 57 K CA -0.408 55.901 56.287 0.037 0.000 0.940 57 K CB 0.576 33.099 32.500 0.038 0.000 0.983 57 K HN -0.055 nan 8.250 nan 0.000 0.475 58 I N 3.532 124.129 120.570 0.045 0.000 2.464 58 I HA 0.245 4.403 4.170 -0.019 0.000 0.277 58 I C 0.173 176.321 176.117 0.052 0.000 1.040 58 I CA -0.521 60.809 61.300 0.051 0.000 1.153 58 I CB 0.992 39.020 38.000 0.046 0.000 1.274 58 I HN 0.488 nan 8.210 nan 0.000 0.469 59 E N 3.068 123.304 120.200 0.060 0.000 2.342 59 E HA 0.415 4.753 4.350 -0.019 0.000 0.257 59 E C 0.530 177.178 176.600 0.080 0.000 1.150 59 E CA -0.359 56.081 56.400 0.067 0.000 0.926 59 E CB 1.151 30.897 29.700 0.076 0.000 1.074 59 E HN 0.652 nan 8.360 nan 0.000 0.449 60 T N -2.261 112.342 114.554 0.082 0.000 2.923 60 T HA 0.105 4.444 4.350 -0.019 0.000 0.281 60 T C 0.950 175.717 174.700 0.111 0.000 0.995 60 T CA -0.644 61.513 62.100 0.093 0.000 0.985 60 T CB 1.498 70.397 68.868 0.051 0.000 1.114 60 T HN 0.513 nan 8.240 nan 0.000 0.548 61 Q N 0.017 119.863 119.800 0.077 0.000 2.079 61 Q HA -0.154 4.174 4.340 -0.019 0.000 0.200 61 Q C 1.443 177.433 176.000 -0.016 0.000 0.974 61 Q CA 2.297 58.087 55.803 -0.022 0.000 0.840 61 Q CB -0.361 28.184 28.738 -0.322 0.000 0.898 61 Q HN 0.856 nan 8.270 nan 0.000 0.430 62 D N 0.534 120.921 120.400 -0.020 0.000 2.092 62 D HA -0.215 4.414 4.640 -0.019 0.000 0.193 62 D C 1.718 178.041 176.300 0.038 0.000 0.994 62 D CA 1.387 55.384 54.000 -0.004 0.000 0.828 62 D CB -0.319 40.473 40.800 -0.013 0.000 0.963 62 D HN 0.257 nan 8.370 nan 0.000 0.450 63 I N 0.706 121.304 120.570 0.047 0.000 2.118 63 I HA -0.374 3.784 4.170 -0.019 0.000 0.241 63 I C 2.461 178.633 176.117 0.092 0.000 1.070 63 I CA 1.649 62.988 61.300 0.065 0.000 1.327 63 I CB -0.262 37.775 38.000 0.062 0.000 1.034 63 I HN 0.060 nan 8.210 nan 0.000 0.405 64 Q N 0.149 120.007 119.800 0.096 0.000 2.002 64 Q HA -0.238 4.091 4.340 -0.019 0.000 0.204 64 Q C 2.389 178.479 176.000 0.150 0.000 0.988 64 Q CA 1.845 57.720 55.803 0.119 0.000 0.843 64 Q CB -0.574 28.233 28.738 0.116 0.000 0.908 64 Q HN 0.609 nan 8.270 nan 0.000 0.420 65 A N 0.751 123.639 122.820 0.113 0.000 2.084 65 A HA -0.175 4.133 4.320 -0.019 0.000 0.221 65 A C 2.022 179.811 177.584 0.342 0.000 1.161 65 A CA 1.114 53.246 52.037 0.159 0.000 0.653 65 A CB -0.569 18.475 19.000 0.074 0.000 0.802 65 A HN 0.376 nan 8.150 nan 0.000 0.457 66 L N -0.713 120.647 121.223 0.229 0.000 2.049 66 L HA -0.044 4.284 4.340 -0.019 0.000 0.203 66 L C 2.597 179.616 176.870 0.248 0.000 1.074 66 L CA 1.673 56.646 54.840 0.222 0.000 0.749 66 L CB -0.352 41.777 42.059 0.116 0.000 0.907 66 L HN 0.475 nan 8.230 nan 0.000 0.439 67 R N -0.767 119.853 120.500 0.200 0.000 2.185 67 R HA -0.285 4.043 4.340 -0.019 0.000 0.247 67 R C 2.184 178.618 176.300 0.223 0.000 1.159 67 R CA 2.172 58.377 56.100 0.175 0.000 0.988 67 R CB -0.667 29.727 30.300 0.158 0.000 0.871 67 R HN 0.461 nan 8.270 nan 0.000 0.458 68 F N 0.696 120.731 119.950 0.142 0.000 2.053 68 F HA -0.134 4.381 4.527 -0.020 0.000 0.292 68 F C 1.947 177.816 175.800 0.115 0.000 1.125 68 F CA 2.044 60.123 58.000 0.132 0.000 1.193 68 F CB -0.463 38.517 39.000 -0.033 0.000 0.996 68 F HN 0.089 nan 8.300 nan 0.000 0.470 69 H N -0.486 118.805 119.070 0.368 0.000 2.457 69 H HA -0.118 4.426 4.556 -0.019 0.000 0.297 69 H C 2.256 177.609 175.328 0.041 0.000 1.092 69 H CA 1.803 57.974 56.048 0.205 0.000 1.309 69 H CB -0.230 29.666 29.762 0.223 0.000 1.382 69 H HN 0.159 nan 8.280 nan 0.000 0.535 70 R N 0.298 120.887 120.500 0.149 0.000 2.066 70 R HA -0.051 4.277 4.340 -0.019 0.000 0.232 70 R C 1.968 178.250 176.300 -0.031 0.000 1.131 70 R CA 1.538 57.674 56.100 0.060 0.000 0.955 70 R CB -0.014 30.324 30.300 0.063 0.000 0.851 70 R HN 0.469 nan 8.270 nan 0.000 0.432 71 N N -0.065 118.581 118.700 -0.090 0.000 2.171 71 N HA -0.161 4.567 4.740 -0.019 0.000 0.184 71 N C 1.683 177.001 175.510 -0.321 0.000 1.021 71 N CA 0.906 53.821 53.050 -0.226 0.000 0.854 71 N CB -0.109 38.189 38.487 -0.315 0.000 0.994 71 N HN 0.061 nan 8.380 nan 0.000 0.426 72 L N 2.430 123.444 121.223 -0.349 0.000 2.081 72 L HA -0.211 4.117 4.340 -0.019 0.000 0.212 72 L C 2.286 179.065 176.870 -0.151 0.000 1.080 72 L CA 1.703 56.361 54.840 -0.302 0.000 0.754 72 L CB -0.381 41.471 42.059 -0.343 0.000 0.893 72 L HN 0.015 nan 8.230 nan 0.000 0.433 73 K N -0.263 120.082 120.400 -0.091 0.000 2.001 73 K HA -0.176 4.133 4.320 -0.019 0.000 0.214 73 K C 0.780 177.343 176.600 -0.061 0.000 1.050 73 K CA 1.522 57.785 56.287 -0.041 0.000 0.934 73 K CB -0.076 32.417 32.500 -0.012 0.000 0.718 73 K HN 0.335 nan 8.250 nan 0.000 0.443 77 S N 4.216 119.913 115.700 -0.006 0.000 2.564 77 S HA 0.426 4.885 4.470 -0.019 0.000 0.278 77 S C -1.132 173.480 174.600 0.020 0.000 1.333 77 S CA -0.670 57.531 58.200 0.002 0.000 1.048 77 S CB 1.011 64.210 63.200 -0.002 0.000 0.900 77 S HN 0.379 nan 8.310 nan 0.000 0.505 78 P HA -0.156 nan 4.420 nan 0.000 0.214 78 P C 1.706 179.055 177.300 0.082 0.000 1.163 78 P CA 0.853 63.983 63.100 0.050 0.000 0.883 78 P CB -0.104 31.614 31.700 0.031 0.000 0.788 79 L N -0.316 120.929 121.223 0.037 0.000 2.447 79 L HA -0.113 4.215 4.340 -0.019 0.000 0.225 79 L C 2.347 179.287 176.870 0.116 0.000 1.148 79 L CA 1.619 56.479 54.840 0.033 0.000 0.808 79 L CB -0.781 41.246 42.059 -0.053 0.000 0.928 79 L HN -0.082 nan 8.230 nan 0.000 0.448 80 E N -0.461 119.793 120.200 0.089 0.000 2.051 80 E HA -0.175 4.163 4.350 -0.019 0.000 0.189 80 E C 1.935 178.618 176.600 0.139 0.000 0.979 80 E CA 0.802 57.254 56.400 0.086 0.000 0.803 80 E CB 0.132 29.849 29.700 0.028 0.000 0.761 80 E HN 0.578 nan 8.360 nan 0.000 0.451 81 K N 0.238 120.722 120.400 0.140 0.000 1.978 81 K HA -0.225 4.084 4.320 -0.019 0.000 0.214 81 K C 2.261 179.018 176.600 0.262 0.000 1.049 81 K CA 1.671 58.070 56.287 0.187 0.000 0.939 81 K CB -0.885 31.704 32.500 0.148 0.000 0.721 81 K HN 0.236 nan 8.250 nan 0.000 0.441 82 Y N 2.000 122.367 120.300 0.111 0.000 2.173 82 Y HA -0.308 4.230 4.550 -0.019 0.000 0.282 82 Y C 2.031 178.000 175.900 0.115 0.000 1.192 82 Y CA 1.450 59.615 58.100 0.109 0.000 1.176 82 Y CB -0.240 38.263 38.460 0.073 0.000 0.969 82 Y HN 0.024 nan 8.280 nan 0.000 0.519 83 I N -1.088 119.708 120.570 0.376 0.000 2.163 83 I HA -0.308 3.851 4.170 -0.019 0.000 0.240 83 I C 2.250 178.455 176.117 0.146 0.000 1.081 83 I CA 1.460 62.903 61.300 0.238 0.000 1.353 83 I CB -0.575 37.558 38.000 0.222 0.000 1.054 83 I HN 0.339 nan 8.210 nan 0.000 0.407 84 Y N 1.767 122.094 120.300 0.044 0.000 2.030 84 Y HA -0.244 4.295 4.550 -0.019 0.000 0.274 84 Y C 1.528 177.485 175.900 0.095 0.000 1.153 84 Y CA 0.843 58.961 58.100 0.030 0.000 1.115 84 Y CB -0.736 37.705 38.460 -0.031 0.000 0.969 84 Y HN 0.070 nan 8.280 nan 0.000 0.488 88 I N 2.681 123.189 120.570 -0.105 0.000 2.623 88 I HA -0.189 3.970 4.170 -0.019 0.000 0.261 88 I C 2.337 178.376 176.117 -0.130 0.000 1.204 88 I CA 1.944 63.214 61.300 -0.049 0.000 1.444 88 I CB -1.414 36.594 38.000 0.013 0.000 1.094 88 I HN 0.537 nan 8.210 nan 0.000 0.451 89 Q N 2.065 121.611 119.800 -0.422 0.000 1.856 89 Q HA -0.183 4.145 4.340 -0.019 0.000 0.228 89 Q C 1.537 177.336 176.000 -0.334 0.000 0.987 89 Q CA 1.623 56.964 55.803 -0.771 0.000 0.873 89 Q CB -0.125 27.955 28.738 -1.097 0.000 0.928 89 Q HN 0.356 nan 8.270 nan 0.000 0.425 90 E N 0.323 120.360 120.200 -0.272 0.000 2.495 90 E HA -0.124 4.215 4.350 -0.019 0.000 0.204 90 E C 1.116 177.656 176.600 -0.099 0.000 1.163 90 E CA 0.482 56.787 56.400 -0.159 0.000 0.922 90 E CB 0.064 29.673 29.700 -0.152 0.000 0.918 90 E HN 0.330 nan 8.360 nan 0.000 0.537 91 R N -0.163 120.286 120.500 -0.086 0.000 2.196 91 R HA 0.096 4.424 4.340 -0.019 0.000 0.186 91 R C 0.416 176.723 176.300 0.013 0.000 1.163 91 R CA 0.055 56.138 56.100 -0.028 0.000 1.146 91 R CB 0.496 30.785 30.300 -0.019 0.000 1.113 91 R HN -0.081 nan 8.270 nan 0.000 0.513 92 N N 1.461 120.180 118.700 0.032 0.000 2.727 92 N HA 0.014 4.742 4.740 -0.019 0.000 0.252 92 N C -0.005 175.601 175.510 0.160 0.000 1.283 92 N CA 0.052 53.156 53.050 0.091 0.000 0.782 92 N CB 1.149 39.696 38.487 0.101 0.000 1.199 92 N HN 0.199 nan 8.380 nan 0.000 0.520 93 E N 1.623 121.923 120.200 0.167 0.000 2.113 93 E HA -0.269 4.069 4.350 -0.019 0.000 0.210 93 E C 0.590 177.477 176.600 0.479 0.000 1.040 93 E CA 1.448 58.021 56.400 0.288 0.000 0.847 93 E CB 0.357 30.197 29.700 0.233 0.000 0.755 93 E HN 0.347 nan 8.360 nan 0.000 0.459 94 K N 0.143 120.786 120.400 0.405 0.000 2.283 94 K HA -0.123 4.185 4.320 -0.019 0.000 0.202 94 K C 2.061 178.774 176.600 0.187 0.000 1.048 94 K CA 0.454 56.954 56.287 0.356 0.000 0.948 94 K CB -0.258 32.434 32.500 0.321 0.000 0.742 94 K HN 0.226 nan 8.250 nan 0.000 0.458 95 L N -0.269 121.069 121.223 0.190 0.000 2.168 95 L HA 0.067 4.395 4.340 -0.019 0.000 0.203 95 L C 2.074 178.953 176.870 0.015 0.000 1.078 95 L CA 0.973 55.844 54.840 0.053 0.000 0.780 95 L CB -0.582 41.526 42.059 0.080 0.000 0.939 95 L HN 0.015 nan 8.230 nan 0.000 0.451 96 F N -0.117 119.789 119.950 -0.074 0.000 2.043 96 F HA -0.329 4.188 4.527 -0.018 0.000 0.297 96 F C 2.108 177.759 175.800 -0.248 0.000 1.121 96 F CA 2.172 60.035 58.000 -0.228 0.000 1.199 96 F CB -0.740 38.122 39.000 -0.230 0.000 0.968 96 F HN 0.151 nan 8.300 nan 0.000 0.478 97 Y N 0.514 120.821 120.300 0.011 0.000 2.114 97 Y HA -0.263 4.275 4.550 -0.021 0.000 0.284 97 Y C 2.786 178.600 175.900 -0.143 0.000 1.143 97 Y CA 2.194 60.246 58.100 -0.079 0.000 1.135 97 Y CB -0.862 37.783 38.460 0.309 0.000 0.980 97 Y HN 0.120 nan 8.280 nan 0.000 0.499 98 R N 0.779 121.305 120.500 0.044 0.000 2.133 98 R HA -0.253 4.076 4.340 -0.019 0.000 0.245 98 R C 1.924 178.145 176.300 -0.132 0.000 1.137 98 R CA 2.601 58.659 56.100 -0.070 0.000 0.947 98 R CB -1.212 29.004 30.300 -0.139 0.000 0.865 98 R HN 0.398 nan 8.270 nan 0.000 0.437 99 I N 0.145 120.570 120.570 -0.243 0.000 2.208 99 I HA -0.283 3.875 4.170 -0.019 0.000 0.245 99 I C 2.151 178.080 176.117 -0.313 0.000 1.097 99 I CA 0.938 62.039 61.300 -0.331 0.000 1.363 99 I CB -0.321 37.243 38.000 -0.727 0.000 1.051 99 I HN 0.253 nan 8.210 nan 0.000 0.413 100 L N 0.804 121.762 121.223 -0.441 0.000 1.943 100 L HA -0.254 4.074 4.340 -0.019 0.000 0.215 100 L C 2.582 179.362 176.870 -0.150 0.000 1.074 100 L CA 2.058 56.675 54.840 -0.371 0.000 0.759 100 L CB -1.308 40.435 42.059 -0.527 0.000 0.888 100 L HN 0.446 nan 8.230 nan 0.000 0.433 101 Q N -1.956 117.798 119.800 -0.077 0.000 2.541 101 Q HA -0.149 4.180 4.340 -0.019 0.000 0.215 101 Q C 0.942 176.925 176.000 -0.028 0.000 0.977 101 Q CA 0.958 56.750 55.803 -0.019 0.000 0.934 101 Q CB -0.277 28.476 28.738 0.025 0.000 0.988 101 Q HN 0.420 nan 8.270 nan 0.000 0.521 102 D N 1.248 121.620 120.400 -0.045 0.000 2.183 102 D HA -0.065 4.563 4.640 -0.019 0.000 0.205 102 D C 0.550 176.851 176.300 0.001 0.000 0.962 102 D CA 0.880 54.864 54.000 -0.027 0.000 0.849 102 D CB 0.288 41.083 40.800 -0.010 0.000 0.978 102 D HN 0.206 nan 8.370 nan 0.000 0.488 103 D N -0.846 119.569 120.400 0.025 0.000 2.594 103 D HA 0.068 4.697 4.640 -0.019 0.000 0.256 103 D C 1.734 178.052 176.300 0.030 0.000 1.393 103 D CA -0.302 53.730 54.000 0.053 0.000 0.797 103 D CB 0.089 40.980 40.800 0.152 0.000 1.110 103 D HN 0.062 nan 8.370 nan 0.000 0.495 104 I N 1.411 121.982 120.570 0.002 0.000 2.504 104 I HA -0.426 3.732 4.170 -0.019 0.000 0.230 104 I C 2.104 178.230 176.117 0.015 0.000 0.933 104 I CA 2.518 63.817 61.300 -0.002 0.000 1.236 104 I CB 0.090 38.090 38.000 0.000 0.000 0.947 104 I HN 0.164 nan 8.210 nan 0.000 0.390 105 E N -0.140 120.075 120.200 0.025 0.000 2.171 105 E HA -0.253 4.085 4.350 -0.019 0.000 0.197 105 E C 1.839 178.461 176.600 0.037 0.000 0.997 105 E CA 2.064 58.484 56.400 0.032 0.000 0.810 105 E CB -0.138 29.585 29.700 0.039 0.000 0.738 105 E HN 0.714 nan 8.360 nan 0.000 0.467 106 S N -0.077 115.649 115.700 0.044 0.000 2.456 106 S HA 0.087 4.546 4.470 -0.019 0.000 0.224 106 S C 0.678 175.314 174.600 0.060 0.000 1.035 106 S CA -0.199 58.034 58.200 0.055 0.000 0.940 106 S CB 0.189 63.432 63.200 0.071 0.000 0.799 106 S HN 0.077 nan 8.310 nan 0.000 0.508 110 I N -0.231 120.421 120.570 0.136 0.000 3.518 110 I HA 0.036 4.194 4.170 -0.019 0.000 0.260 110 I C 1.991 178.289 176.117 0.302 0.000 1.148 110 I CA 0.418 61.829 61.300 0.184 0.000 1.440 110 I CB -0.361 37.738 38.000 0.164 0.000 1.485 110 I HN -0.290 nan 8.210 nan 0.000 0.456 111 V N 0.696 120.749 119.914 0.231 0.000 2.867 111 V HA -0.187 3.921 4.120 -0.019 0.000 0.260 111 V C 0.832 177.160 176.094 0.390 0.000 1.099 111 V CA 1.485 63.930 62.300 0.242 0.000 1.122 111 V CB -0.938 30.957 31.823 0.120 0.000 0.708 111 V HN 0.343 nan 8.190 nan 0.000 0.490 112 Y N -0.552 119.838 120.300 0.151 0.000 2.974 112 Y HA 0.433 4.971 4.550 -0.020 0.000 0.310 112 Y C 0.752 176.687 175.900 0.057 0.000 1.526 112 Y CA -0.918 57.244 58.100 0.104 0.000 1.087 112 Y CB 0.925 39.434 38.460 0.080 0.000 1.404 112 Y HN -0.019 nan 8.280 nan 0.000 0.491 113 T N 2.381 116.693 114.554 -0.404 0.000 2.923 113 T HA 0.037 4.375 4.350 -0.019 0.000 0.309 113 T C -2.027 172.631 174.700 -0.070 0.000 1.059 113 T CA -0.290 61.648 62.100 -0.269 0.000 1.133 113 T CB 0.664 69.371 68.868 -0.268 0.000 1.053 113 T HN 0.498 nan 8.240 nan 0.000 0.530 114 P HA 0.075 nan 4.420 nan 0.000 0.228 114 P C 1.521 178.736 177.300 -0.142 0.000 1.166 114 P CA 0.534 63.558 63.100 -0.126 0.000 0.812 114 P CB -0.189 31.455 31.700 -0.093 0.000 0.857 115 T N 0.395 114.890 114.554 -0.098 0.000 2.751 115 T HA -0.152 4.186 4.350 -0.019 0.000 0.268 115 T C 1.845 176.386 174.700 -0.265 0.000 1.045 115 T CA 1.292 63.315 62.100 -0.127 0.000 1.142 115 T CB -1.279 67.571 68.868 -0.029 0.000 0.851 115 T HN -0.074 nan 8.240 nan 0.000 0.474 116 V N 1.246 121.017 119.914 -0.237 0.000 2.626 116 V HA -0.017 4.091 4.120 -0.019 0.000 0.252 116 V C 2.575 178.468 176.094 -0.335 0.000 1.067 116 V CA 1.935 64.045 62.300 -0.316 0.000 1.081 116 V CB -0.993 30.695 31.823 -0.223 0.000 0.686 116 V HN 0.614 nan 8.190 nan 0.000 0.468 117 G N -0.702 107.930 108.800 -0.280 0.000 2.421 117 G HA2 -0.224 3.724 3.960 -0.019 0.000 0.216 117 G HA3 -0.224 3.724 3.960 -0.019 0.000 0.216 117 G C 1.579 176.358 174.900 -0.201 0.000 1.171 117 G CA 1.043 46.007 45.100 -0.226 0.000 0.775 117 G HN 0.466 nan 8.290 nan 0.000 0.543 118 L N 0.615 121.717 121.223 -0.202 0.000 1.990 118 L HA -0.159 4.170 4.340 -0.019 0.000 0.213 118 L C 3.378 180.124 176.870 -0.206 0.000 1.072 118 L CA 1.518 56.255 54.840 -0.171 0.000 0.755 118 L CB -0.338 41.623 42.059 -0.164 0.000 0.889 118 L HN 0.328 nan 8.230 nan 0.000 0.432 119 A N -1.525 121.077 122.820 -0.365 0.000 2.024 119 A HA -0.246 4.062 4.320 -0.019 0.000 0.220 119 A C 2.296 179.696 177.584 -0.306 0.000 1.164 119 A CA 1.816 53.601 52.037 -0.420 0.000 0.643 119 A CB -1.118 17.284 19.000 -0.997 0.000 0.806 119 A HN 0.632 nan 8.150 nan 0.000 0.451 120 C N -1.712 117.389 119.300 -0.332 0.000 2.466 120 C HA 0.005 4.453 4.460 -0.019 0.000 0.278 120 C C 3.170 178.106 174.990 -0.090 0.000 1.288 120 C CA 1.256 60.072 59.018 -0.336 0.000 1.722 120 C CB -1.013 26.568 27.740 -0.266 0.000 2.017 120 C HN 0.597 nan 8.230 nan 0.000 0.488 121 S N -0.344 115.341 115.700 -0.025 0.000 2.481 121 S HA -0.091 4.367 4.470 -0.019 0.000 0.231 121 S C 1.908 176.601 174.600 0.154 0.000 0.996 121 S CA 1.085 59.354 58.200 0.116 0.000 0.942 121 S CB -0.196 63.038 63.200 0.057 0.000 0.768 121 S HN 0.591 nan 8.310 nan 0.000 0.520 122 Q N -0.682 119.143 119.800 0.042 0.000 2.384 122 Q HA 0.184 4.513 4.340 -0.019 0.000 0.207 122 Q C -0.500 175.464 176.000 -0.060 0.000 0.904 122 Q CA -0.062 55.797 55.803 0.093 0.000 0.933 122 Q CB -0.032 28.746 28.738 0.067 0.000 1.077 122 Q HN 0.466 nan 8.270 nan 0.000 0.522 123 Y N 1.069 121.102 120.300 -0.445 0.000 2.881 123 Y HA 0.068 4.607 4.550 -0.019 0.000 0.335 123 Y C 1.590 176.880 175.900 -1.017 0.000 1.263 123 Y CA 1.768 59.503 58.100 -0.609 0.000 1.572 123 Y CB 0.099 38.184 38.460 -0.625 0.000 1.237 123 Y HN 0.400 nan 8.280 nan 0.000 0.568 124 G N 2.873 111.402 108.800 -0.452 0.000 2.491 124 G HA2 -0.273 3.675 3.960 -0.019 0.000 0.203 124 G HA3 -0.273 3.675 3.960 -0.019 0.000 0.203 124 G C 0.978 175.667 174.900 -0.352 0.000 1.052 124 G CA 0.343 45.213 45.100 -0.383 0.000 0.675 124 G HN 0.707 nan 8.290 nan 0.000 0.504 125 H N 0.443 119.429 119.070 -0.139 0.000 2.547 125 H HA 0.424 4.968 4.556 -0.019 0.000 0.272 125 H C 2.271 177.523 175.328 -0.127 0.000 0.971 125 H CA 0.975 56.900 56.048 -0.205 0.000 1.245 125 H CB 0.302 30.003 29.762 -0.102 0.000 1.440 125 H HN 0.581 nan 8.280 nan 0.000 0.540 126 I N -2.551 118.041 120.570 0.036 0.000 3.927 126 I HA 0.220 4.379 4.170 -0.019 0.000 0.332 126 I C -0.354 175.783 176.117 0.034 0.000 1.485 126 I CA -0.558 60.775 61.300 0.055 0.000 1.131 126 I CB -0.013 38.050 38.000 0.104 0.000 1.092 126 I HN -0.105 nan 8.210 nan 0.000 0.410 127 F N 1.859 121.696 119.950 -0.188 0.000 2.471 127 F HA 0.429 4.944 4.527 -0.021 0.000 0.353 127 F C 1.105 176.816 175.800 -0.149 0.000 1.113 127 F CA 0.083 57.937 58.000 -0.243 0.000 1.262 127 F CB 0.734 39.547 39.000 -0.311 0.000 1.146 127 F HN -0.007 nan 8.300 nan 0.000 0.578 128 R N 2.481 122.617 120.500 -0.605 0.000 2.663 128 R HA 0.371 4.700 4.340 -0.019 0.000 0.199 128 R C -0.719 175.287 176.300 -0.489 0.000 0.870 128 R CA -0.098 55.816 56.100 -0.310 0.000 1.040 128 R CB 0.514 30.701 30.300 -0.189 0.000 1.524 128 R HN 0.699 nan 8.270 nan 0.000 0.643 129 R N -0.127 119.812 120.500 -0.934 0.000 2.629 129 R HA 0.378 4.706 4.340 -0.019 0.000 0.266 129 R C -2.792 173.098 176.300 -0.683 0.000 1.051 129 R CA -1.854 53.887 56.100 -0.599 0.000 0.895 129 R CB 1.871 32.007 30.300 -0.274 0.000 1.246 129 R HN -0.109 nan 8.270 nan 0.000 0.459 130 P HA 0.275 nan 4.420 nan 0.000 0.274 130 P C -0.559 176.759 177.300 0.031 0.000 1.246 130 P CA -0.373 62.706 63.100 -0.035 0.000 0.795 130 P CB 1.002 32.777 31.700 0.124 0.000 1.006 131 K N -0.428 120.086 120.400 0.191 0.000 2.625 131 K HA 0.251 4.559 4.320 -0.019 0.000 0.202 131 K C 1.116 177.896 176.600 0.300 0.000 1.412 131 K CA 0.244 56.635 56.287 0.173 0.000 0.989 131 K CB -0.033 32.517 32.500 0.084 0.000 1.682 131 K HN 0.561 nan 8.250 nan 0.000 0.496 132 G N 1.398 110.319 108.800 0.202 0.000 2.828 132 G HA2 0.511 4.459 3.960 -0.019 0.000 0.244 132 G HA3 0.511 4.459 3.960 -0.019 0.000 0.244 132 G C -1.281 173.565 174.900 -0.089 0.000 1.365 132 G CA -0.473 44.580 45.100 -0.079 0.000 1.041 132 G HN -0.011 nan 8.290 nan 0.000 0.560 133 L N -0.196 120.748 121.223 -0.466 0.000 2.295 133 L HA 0.630 4.958 4.340 -0.019 0.000 0.285 133 L C -1.357 175.292 176.870 -0.368 0.000 1.035 133 L CA -0.521 54.170 54.840 -0.247 0.000 0.806 133 L CB 1.010 42.849 42.059 -0.365 0.000 1.214 133 L HN 0.248 nan 8.230 nan 0.000 0.426 134 F N 5.977 125.915 119.950 -0.021 0.000 2.388 134 F HA 0.532 5.046 4.527 -0.022 0.000 0.358 134 F C -0.107 175.679 175.800 -0.022 0.000 1.122 134 F CA -0.465 57.516 58.000 -0.032 0.000 1.056 134 F CB 0.933 39.928 39.000 -0.009 0.000 1.155 134 F HN 0.184 nan 8.300 nan 0.000 0.461 135 I N 2.775 123.371 120.570 0.045 0.000 2.406 135 I HA 0.450 4.608 4.170 -0.019 0.000 0.290 135 I C -0.199 175.930 176.117 0.020 0.000 0.999 135 I CA -0.410 60.911 61.300 0.035 0.000 1.124 135 I CB 1.937 39.930 38.000 -0.011 0.000 1.289 135 I HN 0.581 nan 8.210 nan 0.000 0.441 136 S N 5.433 121.162 115.700 0.048 0.000 2.566 136 S HA 0.454 4.912 4.470 -0.019 0.000 0.298 136 S C 0.638 175.263 174.600 0.041 0.000 1.083 136 S CA -0.740 57.484 58.200 0.040 0.000 0.978 136 S CB 1.631 64.862 63.200 0.051 0.000 1.073 136 S HN 0.696 nan 8.310 nan 0.000 0.491 137 I N 2.667 123.262 120.570 0.041 0.000 2.700 137 I HA -0.054 4.104 4.170 -0.019 0.000 0.261 137 I C 1.923 178.075 176.117 0.059 0.000 1.219 137 I CA 1.337 62.667 61.300 0.050 0.000 1.463 137 I CB -0.229 37.812 38.000 0.069 0.000 1.092 137 I HN 0.730 nan 8.210 nan 0.000 0.452 138 S N 0.184 115.920 115.700 0.060 0.000 2.453 138 S HA -0.103 4.356 4.470 -0.019 0.000 0.231 138 S C 1.351 176.004 174.600 0.088 0.000 1.005 138 S CA 1.071 59.310 58.200 0.066 0.000 0.949 138 S CB -0.258 62.975 63.200 0.055 0.000 0.774 138 S HN 0.547 nan 8.310 nan 0.000 0.510 139 D N 1.254 121.708 120.400 0.089 0.000 2.339 139 D HA 0.036 4.664 4.640 -0.019 0.000 0.217 139 D C 0.722 177.093 176.300 0.119 0.000 1.050 139 D CA -0.024 54.052 54.000 0.127 0.000 0.856 139 D CB 0.014 40.880 40.800 0.109 0.000 0.922 139 D HN 0.560 nan 8.370 nan 0.000 0.518 140 R N -0.152 120.390 120.500 0.070 0.000 2.644 140 R HA 0.123 4.451 4.340 -0.019 0.000 0.265 140 R C 1.139 177.414 176.300 -0.041 0.000 0.985 140 R CA 0.997 57.112 56.100 0.025 0.000 1.097 140 R CB -0.040 30.275 30.300 0.025 0.000 0.931 140 R HN 0.018 nan 8.270 nan 0.000 0.419 141 G N 1.138 109.871 108.800 -0.112 0.000 2.284 141 G HA2 -0.298 3.650 3.960 -0.019 0.000 0.247 141 G HA3 -0.298 3.650 3.960 -0.019 0.000 0.247 141 G C 0.597 175.201 174.900 -0.492 0.000 1.012 141 G CA 0.400 45.313 45.100 -0.312 0.000 0.618 141 G HN 0.819 nan 8.290 nan 0.000 0.521 142 H N -0.290 118.799 119.070 0.031 0.000 2.923 142 H HA 0.373 4.918 4.556 -0.019 0.000 0.268 142 H C 2.369 177.718 175.328 0.035 0.000 1.148 142 H CA 0.470 56.536 56.048 0.030 0.000 1.146 142 H CB 0.275 30.055 29.762 0.030 0.000 1.607 142 H HN 0.257 nan 8.280 nan 0.000 0.566 143 V N 1.690 121.664 119.914 0.101 0.000 2.257 143 V HA -0.425 3.684 4.120 -0.019 0.000 0.257 143 V C 2.858 179.001 176.094 0.081 0.000 1.077 143 V CA 2.697 65.052 62.300 0.093 0.000 1.063 143 V CB -0.514 31.353 31.823 0.074 0.000 0.664 143 V HN 0.327 nan 8.190 nan 0.000 0.450 144 R N 1.315 121.846 120.500 0.052 0.000 2.136 144 R HA -0.263 4.065 4.340 -0.019 0.000 0.242 144 R C 2.565 178.898 176.300 0.054 0.000 1.131 144 R CA 2.760 58.879 56.100 0.032 0.000 0.937 144 R CB -1.007 29.306 30.300 0.022 0.000 0.863 144 R HN 0.721 nan 8.270 nan 0.000 0.435 145 S N -0.166 115.583 115.700 0.082 0.000 2.365 145 S HA -0.212 4.246 4.470 -0.019 0.000 0.225 145 S C 1.969 176.619 174.600 0.084 0.000 1.039 145 S CA 1.636 59.882 58.200 0.077 0.000 1.033 145 S CB -0.633 62.619 63.200 0.087 0.000 0.887 145 S HN 0.319 nan 8.310 nan 0.000 0.447 146 I N 2.120 122.751 120.570 0.102 0.000 2.099 146 I HA -0.139 4.020 4.170 -0.019 0.000 0.239 146 I C 2.665 178.862 176.117 0.134 0.000 1.066 146 I CA 0.994 62.365 61.300 0.119 0.000 1.324 146 I CB -1.024 37.050 38.000 0.124 0.000 1.037 146 I HN 0.186 nan 8.210 nan 0.000 0.401 147 V N 0.682 120.662 119.914 0.110 0.000 2.370 147 V HA -0.346 3.762 4.120 -0.019 0.000 0.252 147 V C 1.747 177.923 176.094 0.137 0.000 1.068 147 V CA 2.152 64.517 62.300 0.109 0.000 1.061 147 V CB -0.821 31.023 31.823 0.035 0.000 0.656 147 V HN 0.455 nan 8.190 nan 0.000 0.455 148 D N -0.154 120.299 120.400 0.089 0.000 2.363 148 D HA -0.053 4.576 4.640 -0.019 0.000 0.226 148 D C 1.463 177.824 176.300 0.101 0.000 1.020 148 D CA 0.442 54.481 54.000 0.065 0.000 0.892 148 D CB -0.155 40.660 40.800 0.026 0.000 0.900 148 D HN 0.461 nan 8.370 nan 0.000 0.531 149 N N -0.404 118.389 118.700 0.156 0.000 2.299 149 N HA -0.052 4.676 4.740 -0.019 0.000 0.187 149 N C 0.202 175.839 175.510 0.212 0.000 1.099 149 N CA -0.130 53.009 53.050 0.149 0.000 0.867 149 N CB 0.142 38.713 38.487 0.140 0.000 0.974 149 N HN 0.331 nan 8.380 nan 0.000 0.477 150 W N 3.329 124.674 121.300 0.075 0.000 2.469 150 W HA 0.041 4.699 4.660 -0.004 0.000 0.321 150 W C -1.547 175.022 176.519 0.084 0.000 1.415 150 W CA -1.327 56.072 57.345 0.091 0.000 1.308 150 W CB 0.920 30.465 29.460 0.142 0.000 1.368 150 W HN 0.102 nan 8.180 nan 0.000 0.546 151 P HA -0.237 nan 4.420 nan 0.000 0.215 151 P C 0.139 177.293 177.300 -0.243 0.000 1.163 151 P CA 1.646 64.516 63.100 -0.382 0.000 0.894 151 P CB 0.080 31.479 31.700 -0.501 0.000 0.791 152 E N -0.457 119.533 120.200 -0.349 0.000 2.467 152 E HA -0.050 4.288 4.350 -0.019 0.000 0.264 152 E C 1.239 177.975 176.600 0.227 0.000 1.020 152 E CA 0.403 56.808 56.400 0.009 0.000 0.945 152 E CB -0.227 29.570 29.700 0.161 0.000 0.942 152 E HN 0.080 nan 8.360 nan 0.000 0.449 153 N N 0.787 119.618 118.700 0.218 0.000 2.420 153 N HA -0.078 4.650 4.740 -0.019 0.000 0.185 153 N C -0.243 175.523 175.510 0.426 0.000 1.033 153 N CA 0.436 53.624 53.050 0.230 0.000 0.879 153 N CB 0.055 38.603 38.487 0.103 0.000 1.071 153 N HN 0.349 nan 8.380 nan 0.000 0.437 154 H N 1.083 120.298 119.070 0.241 0.000 2.690 154 H HA 0.408 4.952 4.556 -0.020 0.000 0.289 154 H C -1.083 174.323 175.328 0.130 0.000 1.089 154 H CA -0.367 55.809 56.048 0.212 0.000 1.299 154 H CB 0.053 29.880 29.762 0.109 0.000 1.405 154 H HN -0.272 nan 8.280 nan 0.000 0.463 155 V N 7.116 127.119 119.914 0.148 0.000 2.407 155 V HA 0.213 4.321 4.120 -0.019 0.000 0.291 155 V C 0.631 176.562 176.094 -0.270 0.000 1.018 155 V CA -0.675 61.434 62.300 -0.318 0.000 0.842 155 V CB 1.726 32.923 31.823 -1.043 0.000 0.996 155 V HN 0.716 nan 8.190 nan 0.000 0.426 156 K N 2.893 123.152 120.400 -0.234 0.000 2.329 156 K HA 0.414 4.723 4.320 -0.019 0.000 0.198 156 K C 0.628 177.159 176.600 -0.115 0.000 1.085 156 K CA 0.616 56.808 56.287 -0.157 0.000 0.961 156 K CB 1.000 33.398 32.500 -0.169 0.000 0.971 156 K HN 0.607 nan 8.250 nan 0.000 0.502 157 A N 2.034 124.775 122.820 -0.132 0.000 2.303 157 A HA 0.581 4.889 4.320 -0.019 0.000 0.320 157 A C -0.475 176.982 177.584 -0.213 0.000 1.192 157 A CA -0.490 51.493 52.037 -0.091 0.000 0.821 157 A CB 1.271 20.268 19.000 -0.004 0.000 1.188 157 A HN -0.056 nan 8.150 nan 0.000 0.492 158 V N 1.995 121.802 119.914 -0.179 0.000 3.019 158 V HA 0.681 4.789 4.120 -0.019 0.000 0.317 158 V C -0.731 175.225 176.094 -0.230 0.000 1.094 158 V CA -0.367 61.794 62.300 -0.232 0.000 1.000 158 V CB 2.339 34.056 31.823 -0.178 0.000 1.060 158 V HN 0.741 nan 8.190 nan 0.000 0.443 159 V N 3.239 122.989 119.914 -0.274 0.000 2.555 159 V HA 0.390 4.498 4.120 -0.019 0.000 0.283 159 V C -0.556 175.358 176.094 -0.299 0.000 1.020 159 V CA -0.566 61.566 62.300 -0.281 0.000 0.883 159 V CB 1.433 33.056 31.823 -0.333 0.000 1.030 159 V HN 0.568 nan 8.190 nan 0.000 0.448 160 V N 2.116 121.826 119.914 -0.341 0.000 2.837 160 V HA 0.929 5.037 4.120 -0.019 0.000 0.310 160 V C 0.239 176.186 176.094 -0.244 0.000 1.059 160 V CA -0.373 61.672 62.300 -0.425 0.000 1.004 160 V CB 1.778 33.171 31.823 -0.716 0.000 1.045 160 V HN 0.909 nan 8.190 nan 0.000 0.465 161 T N 0.251 114.622 114.554 -0.305 0.000 2.886 161 T HA 0.354 4.692 4.350 -0.019 0.000 0.330 161 T C -0.987 173.357 174.700 -0.593 0.000 1.488 161 T CA -0.090 61.756 62.100 -0.424 0.000 1.054 161 T CB 1.936 70.618 68.868 -0.310 0.000 1.348 161 T HN 0.971 nan 8.240 nan 0.000 0.489 162 D N 1.079 120.943 120.400 -0.893 0.000 2.479 162 D HA 0.244 4.872 4.640 -0.019 0.000 0.218 162 D C 1.461 177.549 176.300 -0.353 0.000 1.177 162 D CA 0.595 54.268 54.000 -0.545 0.000 0.830 162 D CB -0.213 40.291 40.800 -0.494 0.000 1.014 162 D HN 1.246 nan 8.370 nan 0.000 0.503 163 G N 1.551 110.143 108.800 -0.346 0.000 2.205 163 G HA2 -0.459 3.489 3.960 -0.019 0.000 0.269 163 G HA3 -0.459 3.489 3.960 -0.019 0.000 0.269 163 G C 0.865 175.665 174.900 -0.166 0.000 0.977 163 G CA 0.865 45.846 45.100 -0.199 0.000 0.652 163 G HN 0.485 nan 8.290 nan 0.000 0.539 164 E N -0.307 119.770 120.200 -0.206 0.000 2.118 164 E HA -0.044 4.294 4.350 -0.019 0.000 0.195 164 E C 1.800 178.341 176.600 -0.098 0.000 0.992 164 E CA 1.022 57.341 56.400 -0.135 0.000 0.804 164 E CB 0.004 29.633 29.700 -0.118 0.000 0.741 164 E HN 0.483 nan 8.360 nan 0.000 0.458 165 R N 0.503 120.943 120.500 -0.100 0.000 2.674 165 R HA 0.174 4.503 4.340 -0.019 0.000 0.270 165 R C -1.148 175.105 176.300 -0.077 0.000 1.492 165 R CA -0.491 55.567 56.100 -0.070 0.000 1.624 165 R CB 0.348 30.624 30.300 -0.039 0.000 1.307 165 R HN 0.054 nan 8.270 nan 0.000 0.683 166 I N 4.224 124.742 120.570 -0.088 0.000 2.671 166 I HA -0.058 4.100 4.170 -0.019 0.000 0.285 166 I C 1.398 177.461 176.117 -0.090 0.000 1.148 166 I CA 0.671 61.914 61.300 -0.095 0.000 1.386 166 I CB -0.810 37.134 38.000 -0.093 0.000 1.406 166 I HN 0.545 nan 8.210 nan 0.000 0.540 167 L N 5.756 126.922 121.223 -0.094 0.000 6.057 167 L HA -0.323 4.005 4.340 -0.019 0.000 0.053 167 L C 1.692 178.516 176.870 -0.076 0.000 1.767 167 L CA 1.286 56.071 54.840 -0.091 0.000 1.858 167 L CB -1.629 40.358 42.059 -0.120 0.000 2.520 167 L HN 0.674 nan 8.230 nan 0.000 0.944 168 G N -0.893 107.862 108.800 -0.075 0.000 2.956 168 G HA2 0.266 4.214 3.960 -0.019 0.000 0.207 168 G HA3 0.266 4.214 3.960 -0.019 0.000 0.207 168 G C 0.902 175.767 174.900 -0.058 0.000 1.162 168 G CA 0.243 45.305 45.100 -0.063 0.000 0.796 168 G HN 0.260 nan 8.290 nan 0.000 0.527 169 L N 0.258 121.443 121.223 -0.064 0.000 2.592 169 L HA 0.348 4.676 4.340 -0.019 0.000 0.227 169 L C 1.834 178.673 176.870 -0.051 0.000 1.127 169 L CA 0.559 55.366 54.840 -0.054 0.000 0.884 169 L CB -0.691 41.334 42.059 -0.056 0.000 1.065 169 L HN 0.314 nan 8.230 nan 0.000 0.457 170 G N -0.174 108.592 108.800 -0.057 0.000 2.598 170 G HA2 -0.351 3.597 3.960 -0.019 0.000 0.269 170 G HA3 -0.351 3.597 3.960 -0.019 0.000 0.269 170 G C -0.091 174.770 174.900 -0.065 0.000 1.289 170 G CA -0.053 45.012 45.100 -0.058 0.000 0.926 170 G HN 0.288 nan 8.290 nan 0.000 0.567 171 D N 0.473 120.831 120.400 -0.071 0.000 2.570 171 D HA 0.128 4.756 4.640 -0.019 0.000 0.243 171 D C 1.291 177.541 176.300 -0.082 0.000 1.171 171 D CA 0.482 54.432 54.000 -0.083 0.000 0.879 171 D CB 0.043 40.788 40.800 -0.092 0.000 1.143 171 D HN 0.411 nan 8.370 nan 0.000 0.511 172 L N 3.511 124.696 121.223 -0.065 0.000 3.229 172 L HA 0.246 4.574 4.340 -0.019 0.000 0.286 172 L C 1.568 178.444 176.870 0.009 0.000 1.239 172 L CA -0.046 54.778 54.840 -0.026 0.000 1.035 172 L CB -0.044 42.040 42.059 0.041 0.000 1.408 172 L HN 0.689 nan 8.230 nan 0.000 0.593 173 G N 1.463 110.252 108.800 -0.017 0.000 2.582 173 G HA2 -0.402 3.547 3.960 -0.019 0.000 0.300 173 G HA3 -0.402 3.547 3.960 -0.019 0.000 0.300 173 G C 0.968 175.975 174.900 0.178 0.000 1.300 173 G CA 0.812 45.976 45.100 0.107 0.000 0.959 173 G HN 0.284 nan 8.290 nan 0.000 0.548 174 V N -2.349 117.711 119.914 0.242 0.000 3.186 174 V HA -0.025 4.083 4.120 -0.019 0.000 0.270 174 V C 2.120 178.498 176.094 0.473 0.000 1.149 174 V CA 2.495 64.940 62.300 0.242 0.000 1.160 174 V CB -1.175 30.711 31.823 0.106 0.000 0.758 174 V HN 0.680 nan 8.190 nan 0.000 0.516 175 Y N 1.704 122.147 120.300 0.238 0.000 2.574 175 Y HA 0.209 4.747 4.550 -0.020 0.000 0.294 175 Y C 2.073 177.959 175.900 -0.024 0.000 1.142 175 Y CA -0.272 57.968 58.100 0.234 0.000 1.314 175 Y CB -0.085 38.490 38.460 0.192 0.000 0.991 175 Y HN 0.501 nan 8.280 nan 0.000 0.555 179 I N 1.425 121.932 120.570 -0.105 0.000 2.364 179 I HA 0.125 4.283 4.170 -0.019 0.000 0.241 179 I C -0.357 175.780 176.117 0.034 0.000 1.082 179 I CA 0.265 61.568 61.300 0.004 0.000 1.401 179 I CB -1.800 36.173 38.000 -0.044 0.000 1.126 179 I HN -0.128 nan 8.210 nan 0.000 0.429 180 P HA -0.173 nan 4.420 nan 0.000 0.219 180 P C 2.039 179.271 177.300 -0.113 0.000 1.153 180 P CA 1.866 64.880 63.100 -0.143 0.000 0.865 180 P CB -0.207 31.365 31.700 -0.213 0.000 0.788 181 V N -2.057 117.829 119.914 -0.046 0.000 2.255 181 V HA -0.092 4.016 4.120 -0.019 0.000 0.243 181 V C 2.486 178.606 176.094 0.044 0.000 1.038 181 V CA 2.202 64.496 62.300 -0.009 0.000 1.008 181 V CB -2.316 29.528 31.823 0.036 0.000 0.645 181 V HN 0.108 nan 8.190 nan 0.000 0.449 182 G N 0.350 109.241 108.800 0.152 0.000 2.514 182 G HA2 -0.361 3.587 3.960 -0.019 0.000 0.217 182 G HA3 -0.361 3.587 3.960 -0.019 0.000 0.217 182 G C 1.541 176.430 174.900 -0.018 0.000 1.198 182 G CA 1.581 46.858 45.100 0.295 0.000 0.780 182 G HN 0.465 nan 8.290 nan 0.000 0.565 183 K N 0.008 120.330 120.400 -0.130 0.000 2.001 183 K HA -0.121 4.187 4.320 -0.019 0.000 0.223 183 K C 2.437 178.977 176.600 -0.101 0.000 1.055 183 K CA 1.099 57.177 56.287 -0.348 0.000 0.965 183 K CB -1.111 31.249 32.500 -0.232 0.000 0.730 183 K HN 0.165 nan 8.250 nan 0.000 0.449 184 L N 0.799 121.937 121.223 -0.142 0.000 2.211 184 L HA -0.274 4.054 4.340 -0.019 0.000 0.216 184 L C 2.465 179.394 176.870 0.099 0.000 1.092 184 L CA 1.536 56.291 54.840 -0.142 0.000 0.767 184 L CB -1.250 40.682 42.059 -0.212 0.000 0.894 184 L HN 0.369 nan 8.230 nan 0.000 0.437 185 C N -1.269 118.107 119.300 0.126 0.000 2.422 185 C HA -0.152 4.296 4.460 -0.019 0.000 0.279 185 C C 2.712 177.853 174.990 0.251 0.000 1.305 185 C CA 0.371 59.538 59.018 0.247 0.000 1.757 185 C CB -0.859 26.978 27.740 0.162 0.000 1.962 185 C HN 0.478 nan 8.230 nan 0.000 0.499 186 L N -1.509 119.823 121.223 0.182 0.000 2.068 186 L HA -0.059 4.270 4.340 -0.019 0.000 0.204 186 L C 2.459 179.490 176.870 0.268 0.000 1.076 186 L CA 1.375 56.327 54.840 0.187 0.000 0.753 186 L CB -0.968 41.195 42.059 0.174 0.000 0.910 186 L HN 0.194 nan 8.230 nan 0.000 0.439 187 Y N 1.169 121.583 120.300 0.191 0.000 2.139 187 Y HA -0.305 4.234 4.550 -0.018 0.000 0.282 187 Y C 2.834 178.767 175.900 0.055 0.000 1.179 187 Y CA 2.147 60.339 58.100 0.153 0.000 1.161 187 Y CB -0.805 37.737 38.460 0.136 0.000 0.970 187 Y HN 0.186 nan 8.280 nan 0.000 0.511 188 T N -1.210 113.487 114.554 0.240 0.000 2.894 188 T HA 0.011 4.350 4.350 -0.019 0.000 0.258 188 T C 2.133 176.917 174.700 0.140 0.000 1.043 188 T CA 0.977 63.120 62.100 0.071 0.000 1.141 188 T CB -0.472 68.327 68.868 -0.115 0.000 0.873 188 T HN 0.357 nan 8.240 nan 0.000 0.449 189 A N 0.338 123.316 122.820 0.263 0.000 1.970 189 A HA 0.020 4.328 4.320 -0.019 0.000 0.216 189 A C 2.476 180.125 177.584 0.107 0.000 1.170 189 A CA 0.933 53.107 52.037 0.228 0.000 0.645 189 A CB -0.940 18.171 19.000 0.186 0.000 0.816 189 A HN 0.619 nan 8.150 nan 0.000 0.447 190 C N -1.559 117.779 119.300 0.063 0.000 2.611 190 C HA 0.389 4.837 4.460 -0.019 0.000 0.283 190 C C 3.221 178.200 174.990 -0.018 0.000 1.340 190 C CA 0.379 59.394 59.018 -0.005 0.000 1.716 190 C CB -0.939 26.750 27.740 -0.085 0.000 2.134 190 C HN 0.663 nan 8.230 nan 0.000 0.526 191 A N 0.151 122.954 122.820 -0.028 0.000 1.841 191 A HA 0.367 4.676 4.320 -0.019 0.000 0.214 191 A C 1.754 179.344 177.584 0.010 0.000 1.195 191 A CA 2.062 54.079 52.037 -0.034 0.000 0.611 191 A CB -1.088 17.883 19.000 -0.048 0.000 0.835 191 A HN 1.509 nan 8.150 nan 0.000 0.443 192 G N -1.467 107.359 108.800 0.044 0.000 2.337 192 G HA2 -0.049 3.899 3.960 -0.019 0.000 0.134 192 G HA3 -0.049 3.899 3.960 -0.019 0.000 0.134 192 G C -0.227 174.713 174.900 0.065 0.000 1.052 192 G CA -0.097 45.049 45.100 0.077 0.000 0.737 192 G HN 0.380 nan 8.290 nan 0.000 0.485 193 I N 0.247 120.827 120.570 0.016 0.000 2.499 193 I HA 0.404 4.563 4.170 -0.019 0.000 0.296 193 I C 1.228 177.217 176.117 -0.212 0.000 0.992 193 I CA -0.830 60.449 61.300 -0.036 0.000 1.297 193 I CB 0.943 38.964 38.000 0.035 0.000 1.410 193 I HN 0.038 nan 8.210 nan 0.000 0.507 194 R N 6.202 126.558 120.500 -0.240 0.000 2.345 194 R HA 0.106 4.434 4.340 -0.019 0.000 0.331 194 R C -1.650 174.357 176.300 -0.488 0.000 1.067 194 R CA -1.294 54.517 56.100 -0.480 0.000 0.962 194 R CB 0.317 30.470 30.300 -0.244 0.000 0.987 194 R HN 0.362 nan 8.270 nan 0.000 0.451 195 P HA -0.243 nan 4.420 nan 0.000 0.218 195 P C 0.180 177.334 177.300 -0.243 0.000 1.165 195 P CA 1.474 64.286 63.100 -0.480 0.000 0.922 195 P CB 0.138 31.460 31.700 -0.629 0.000 0.794 196 D N -1.682 118.587 120.400 -0.218 0.000 2.407 196 D HA -0.119 4.509 4.640 -0.019 0.000 0.234 196 D C 1.381 177.664 176.300 -0.030 0.000 1.029 196 D CA 0.585 54.548 54.000 -0.062 0.000 0.937 196 D CB -0.602 40.177 40.800 -0.036 0.000 0.882 196 D HN 0.253 nan 8.370 nan 0.000 0.531 197 R N -0.566 119.864 120.500 -0.117 0.000 2.394 197 R HA 0.209 4.537 4.340 -0.019 0.000 0.220 197 R C 0.127 176.321 176.300 -0.176 0.000 0.887 197 R CA -0.052 55.962 56.100 -0.143 0.000 1.034 197 R CB 0.230 30.412 30.300 -0.196 0.000 1.179 197 R HN 0.202 nan 8.270 nan 0.000 0.561 198 C N 1.454 120.653 119.300 -0.167 0.000 2.351 198 C HA 0.703 5.152 4.460 -0.019 0.000 0.359 198 C C 0.002 174.862 174.990 -0.217 0.000 1.193 198 C CA -0.944 57.944 59.018 -0.217 0.000 2.270 198 C CB 0.984 28.585 27.740 -0.233 0.000 2.369 198 C HN 0.340 nan 8.230 nan 0.000 0.553 199 L N 3.310 124.335 121.223 -0.331 0.000 2.596 199 L HA 0.524 4.853 4.340 -0.019 0.000 0.265 199 L C -2.856 173.738 176.870 -0.461 0.000 0.962 199 L CA -1.201 53.357 54.840 -0.470 0.000 0.891 199 L CB 1.877 43.508 42.059 -0.713 0.000 1.248 199 L HN 0.472 nan 8.230 nan 0.000 0.410 200 P HA 0.270 nan 4.420 nan 0.000 0.287 200 P C -1.033 175.996 177.300 -0.452 0.000 1.294 200 P CA -0.092 62.787 63.100 -0.369 0.000 0.776 200 P CB 1.670 33.209 31.700 -0.267 0.000 0.889 201 V N 4.433 124.094 119.914 -0.422 0.000 2.581 201 V HA 0.382 4.491 4.120 -0.019 0.000 0.303 201 V C 0.130 175.932 176.094 -0.488 0.000 1.041 201 V CA -0.433 61.593 62.300 -0.456 0.000 0.907 201 V CB 2.200 33.805 31.823 -0.363 0.000 0.994 201 V HN 0.703 nan 8.190 nan 0.000 0.442 202 C N 6.632 125.598 119.300 -0.556 0.000 2.383 202 C HA 0.608 5.056 4.460 -0.019 0.000 0.330 202 C C -0.308 174.473 174.990 -0.349 0.000 1.168 202 C CA -0.601 58.129 59.018 -0.481 0.000 1.374 202 C CB -0.696 26.700 27.740 -0.574 0.000 2.014 202 C HN 0.790 nan 8.230 nan 0.000 0.439 203 I N 5.059 125.434 120.570 -0.327 0.000 2.342 203 I HA 0.316 4.475 4.170 -0.019 0.000 0.291 203 I C -0.140 175.904 176.117 -0.122 0.000 1.010 203 I CA 0.289 61.444 61.300 -0.242 0.000 1.308 203 I CB 0.891 38.687 38.000 -0.339 0.000 1.400 203 I HN 0.551 nan 8.210 nan 0.000 0.488 204 D N 6.578 126.954 120.400 -0.040 0.000 2.381 204 D HA 0.357 4.986 4.640 -0.019 0.000 0.235 204 D C -0.147 176.174 176.300 0.036 0.000 1.068 204 D CA -0.289 53.717 54.000 0.011 0.000 0.832 204 D CB 1.966 42.788 40.800 0.037 0.000 1.101 204 D HN 0.335 nan 8.370 nan 0.000 0.515 205 V N 1.462 121.411 119.914 0.059 0.000 2.771 205 V HA 0.655 4.764 4.120 -0.019 0.000 0.355 205 V C 0.734 176.862 176.094 0.057 0.000 1.289 205 V CA -0.064 62.292 62.300 0.092 0.000 1.231 205 V CB -0.030 31.914 31.823 0.201 0.000 1.396 205 V HN 0.741 nan 8.190 nan 0.000 0.628 206 G N 0.443 109.269 108.800 0.044 0.000 2.829 206 G HA2 0.110 4.058 3.960 -0.019 0.000 0.628 206 G HA3 0.110 4.058 3.960 -0.019 0.000 0.628 206 G C -0.332 174.564 174.900 -0.006 0.000 1.412 206 G CA 0.225 45.339 45.100 0.024 0.000 0.864 206 G HN 1.408 nan 8.290 nan 0.000 0.544 207 T N -1.900 112.622 114.554 -0.054 0.000 2.812 207 T HA 0.651 4.989 4.350 -0.019 0.000 0.294 207 T C -0.446 174.186 174.700 -0.114 0.000 1.159 207 T CA 0.424 62.462 62.100 -0.104 0.000 1.008 207 T CB 1.930 70.681 68.868 -0.194 0.000 1.289 207 T HN 0.453 nan 8.240 nan 0.000 0.514 208 D N 1.001 121.329 120.400 -0.120 0.000 2.469 208 D HA 0.224 4.852 4.640 -0.019 0.000 0.213 208 D C -0.089 176.142 176.300 -0.115 0.000 1.135 208 D CA -0.120 53.819 54.000 -0.101 0.000 0.834 208 D CB 0.222 40.972 40.800 -0.083 0.000 1.009 208 D HN 0.418 nan 8.370 nan 0.000 0.507 209 N N 2.064 120.669 118.700 -0.159 0.000 2.402 209 N HA -0.007 4.721 4.740 -0.019 0.000 0.252 209 N C 1.257 176.662 175.510 -0.175 0.000 1.118 209 N CA -0.082 52.871 53.050 -0.162 0.000 0.945 209 N CB 0.434 38.802 38.487 -0.200 0.000 1.147 209 N HN -0.096 nan 8.380 nan 0.000 0.495 210 I N 2.575 123.076 120.570 -0.115 0.000 2.163 210 I HA -0.253 3.905 4.170 -0.019 0.000 0.243 210 I C 2.137 178.199 176.117 -0.092 0.000 1.085 210 I CA 1.044 62.290 61.300 -0.091 0.000 1.347 210 I CB -1.919 36.046 38.000 -0.059 0.000 1.044 210 I HN 0.544 nan 8.210 nan 0.000 0.408 211 A N 1.949 124.719 122.820 -0.083 0.000 1.859 211 A HA -0.219 4.090 4.320 -0.019 0.000 0.218 211 A C 2.482 180.011 177.584 -0.093 0.000 1.209 211 A CA 1.852 53.855 52.037 -0.057 0.000 0.639 211 A CB -1.153 17.826 19.000 -0.034 0.000 0.835 211 A HN 0.393 nan 8.150 nan 0.000 0.450 212 L N -0.741 120.357 121.223 -0.209 0.000 1.978 212 L HA -0.259 4.070 4.340 -0.019 0.000 0.218 212 L C 2.638 179.279 176.870 -0.382 0.000 1.075 212 L CA 1.708 56.289 54.840 -0.432 0.000 0.767 212 L CB -0.653 40.914 42.059 -0.820 0.000 0.890 212 L HN 0.438 nan 8.230 nan 0.000 0.434 213 L N -0.422 120.599 121.223 -0.337 0.000 2.211 213 L HA -0.286 4.042 4.340 -0.019 0.000 0.216 213 L C 1.965 178.877 176.870 0.070 0.000 1.092 213 L CA 1.565 56.338 54.840 -0.112 0.000 0.767 213 L CB -0.356 41.650 42.059 -0.088 0.000 0.894 213 L HN 0.349 nan 8.230 nan 0.000 0.437 214 K N -1.766 118.638 120.400 0.007 0.000 2.358 214 K HA 0.080 4.389 4.320 -0.019 0.000 0.200 214 K C 0.136 176.769 176.600 0.054 0.000 1.030 214 K CA -0.274 56.024 56.287 0.017 0.000 1.097 214 K CB 0.304 32.795 32.500 -0.014 0.000 0.862 214 K HN -0.023 nan 8.250 nan 0.000 0.534 215 D N 2.509 122.972 120.400 0.105 0.000 2.358 215 D HA 0.023 4.651 4.640 -0.019 0.000 0.258 215 D C -1.498 174.929 176.300 0.212 0.000 1.223 215 D CA -2.108 51.994 54.000 0.169 0.000 0.886 215 D CB 1.295 42.216 40.800 0.201 0.000 1.120 215 D HN -0.023 nan 8.370 nan 0.000 0.482 216 P HA -0.059 nan 4.420 nan 0.000 0.230 216 P C 0.624 177.790 177.300 -0.224 0.000 1.158 216 P CA 0.563 63.556 63.100 -0.179 0.000 0.769 216 P CB 0.078 31.518 31.700 -0.433 0.000 0.807 217 F N -2.673 117.397 119.950 0.200 0.000 2.682 217 F HA 0.237 4.752 4.527 -0.020 0.000 0.308 217 F C 1.506 177.402 175.800 0.160 0.000 1.093 217 F CA -1.381 56.685 58.000 0.111 0.000 1.244 217 F CB -0.877 38.138 39.000 0.025 0.000 1.052 217 F HN -0.173 nan 8.300 nan 0.000 0.573 221 L N 0.590 121.741 121.223 -0.121 0.000 2.367 221 L HA 0.378 4.707 4.340 -0.019 0.000 0.275 221 L C -0.345 176.531 176.870 0.011 0.000 1.129 221 L CA -0.557 54.270 54.840 -0.020 0.000 0.839 221 L CB 0.224 42.302 42.059 0.032 0.000 1.133 221 L HN 0.480 nan 8.230 nan 0.000 0.453 222 Y N 4.556 124.923 120.300 0.112 0.000 2.632 222 Y HA 0.342 4.880 4.550 -0.020 0.000 0.336 222 Y C 0.676 176.591 175.900 0.025 0.000 1.237 222 Y CA 0.034 58.182 58.100 0.080 0.000 1.595 222 Y CB -0.030 38.461 38.460 0.051 0.000 1.508 222 Y HN 0.580 nan 8.280 nan 0.000 0.480 223 Q N 0.878 120.742 119.800 0.107 0.000 2.776 223 Q HA 0.258 4.587 4.340 -0.019 0.000 0.289 223 Q C -1.510 174.495 176.000 0.009 0.000 0.912 223 Q CA -1.165 54.673 55.803 0.058 0.000 0.789 223 Q CB 1.183 29.958 28.738 0.062 0.000 1.498 223 Q HN 0.114 nan 8.270 nan 0.000 0.408 224 K N 1.574 121.974 120.400 -0.000 0.000 2.397 224 K HA 0.154 4.463 4.320 -0.019 0.000 0.265 224 K C 0.013 176.601 176.600 -0.021 0.000 0.982 224 K CA -0.037 56.237 56.287 -0.022 0.000 0.931 224 K CB 0.069 32.557 32.500 -0.020 0.000 0.943 224 K HN 0.557 nan 8.250 nan 0.000 0.501 225 R N 1.859 122.334 120.500 -0.041 0.000 2.449 225 R HA -0.055 4.274 4.340 -0.019 0.000 0.296 225 R C -0.102 176.173 176.300 -0.042 0.000 1.047 225 R CA 0.099 56.172 56.100 -0.045 0.000 1.018 225 R CB 0.325 30.578 30.300 -0.079 0.000 0.962 225 R HN 0.473 nan 8.270 nan 0.000 0.428 226 D N 3.418 123.813 120.400 -0.009 0.000 2.317 226 D HA 0.042 4.670 4.640 -0.019 0.000 0.252 226 D C -0.025 176.249 176.300 -0.042 0.000 1.174 226 D CA -0.013 53.994 54.000 0.011 0.000 0.866 226 D CB 0.902 41.748 40.800 0.077 0.000 1.127 226 D HN 0.450 nan 8.370 nan 0.000 0.467 227 R N 1.373 121.835 120.500 -0.063 0.000 2.437 227 R HA 0.120 4.448 4.340 -0.019 0.000 0.257 227 R C 0.927 177.215 176.300 -0.020 0.000 0.927 227 R CA -0.156 55.870 56.100 -0.124 0.000 1.078 227 R CB 0.446 30.660 30.300 -0.144 0.000 1.161 227 R HN 0.538 nan 8.270 nan 0.000 0.529 228 T N -1.745 112.831 114.554 0.038 0.000 2.718 228 T HA -0.129 4.210 4.350 -0.019 0.000 0.377 228 T C 1.392 176.162 174.700 0.118 0.000 1.072 228 T CA 0.043 62.182 62.100 0.065 0.000 1.065 228 T CB 0.447 69.356 68.868 0.067 0.000 1.194 228 T HN 0.034 nan 8.240 nan 0.000 0.517 229 Q N 0.041 119.905 119.800 0.106 0.000 2.119 229 Q HA -0.093 4.235 4.340 -0.019 0.000 0.201 229 Q C 2.497 178.594 176.000 0.162 0.000 0.972 229 Q CA 1.834 57.715 55.803 0.129 0.000 0.847 229 Q CB -0.746 28.049 28.738 0.094 0.000 0.903 229 Q HN 0.803 nan 8.270 nan 0.000 0.433 230 Q N -1.112 118.773 119.800 0.141 0.000 2.096 230 Q HA -0.266 4.062 4.340 -0.019 0.000 0.208 230 Q C 1.799 177.906 176.000 0.179 0.000 0.993 230 Q CA 1.997 57.881 55.803 0.136 0.000 0.862 230 Q CB -0.486 28.319 28.738 0.112 0.000 0.915 230 Q HN 0.582 nan 8.270 nan 0.000 0.416 231 Y N 1.745 122.105 120.300 0.100 0.000 2.114 231 Y HA -0.322 4.216 4.550 -0.019 0.000 0.282 231 Y C 1.395 177.403 175.900 0.180 0.000 1.165 231 Y CA 2.243 60.421 58.100 0.130 0.000 1.148 231 Y CB -0.228 38.321 38.460 0.149 0.000 0.972 231 Y HN 0.168 nan 8.280 nan 0.000 0.504 232 D N 0.111 120.715 120.400 0.340 0.000 2.092 232 D HA -0.205 4.424 4.640 -0.019 0.000 0.193 232 D C 1.678 178.066 176.300 0.147 0.000 0.994 232 D CA 1.910 56.092 54.000 0.304 0.000 0.828 232 D CB -0.372 40.628 40.800 0.333 0.000 0.963 232 D HN 0.439 nan 8.370 nan 0.000 0.450 233 D N 0.009 120.484 120.400 0.125 0.000 2.123 233 D HA -0.126 4.502 4.640 -0.019 0.000 0.196 233 D C 1.966 178.287 176.300 0.035 0.000 0.992 233 D CA 0.303 54.355 54.000 0.088 0.000 0.833 233 D CB -0.441 40.406 40.800 0.078 0.000 0.954 233 D HN 0.076 nan 8.370 nan 0.000 0.455 234 L N 1.429 122.647 121.223 -0.009 0.000 1.944 234 L HA -0.180 4.148 4.340 -0.019 0.000 0.218 234 L C 2.119 178.940 176.870 -0.083 0.000 1.075 234 L CA 1.549 56.358 54.840 -0.052 0.000 0.767 234 L CB -1.021 40.978 42.059 -0.100 0.000 0.890 234 L HN -0.006 nan 8.230 nan 0.000 0.434 235 I N -0.141 120.299 120.570 -0.216 0.000 2.181 235 I HA -0.357 3.801 4.170 -0.019 0.000 0.247 235 I C 2.304 178.357 176.117 -0.107 0.000 1.081 235 I CA 1.683 62.828 61.300 -0.259 0.000 1.340 235 I CB -1.600 36.105 38.000 -0.491 0.000 1.036 235 I HN 0.364 nan 8.210 nan 0.000 0.417 236 D N 0.785 121.175 120.400 -0.017 0.000 2.106 236 D HA -0.239 4.390 4.640 -0.019 0.000 0.194 236 D C 2.032 178.328 176.300 -0.007 0.000 0.988 236 D CA 1.676 55.699 54.000 0.037 0.000 0.845 236 D CB -0.409 40.486 40.800 0.158 0.000 0.990 236 D HN 0.437 nan 8.370 nan 0.000 0.448 237 E N -0.205 120.009 120.200 0.024 0.000 2.200 237 E HA -0.236 4.102 4.350 -0.019 0.000 0.211 237 E C 1.011 177.602 176.600 -0.014 0.000 1.048 237 E CA 0.829 57.235 56.400 0.011 0.000 0.851 237 E CB -0.272 29.439 29.700 0.017 0.000 0.747 237 E HN 0.229 nan 8.360 nan 0.000 0.462 241 A N 1.760 124.466 122.820 -0.190 0.000 2.019 241 A HA -0.021 4.288 4.320 -0.019 0.000 0.219 241 A C 1.825 179.286 177.584 -0.204 0.000 1.164 241 A CA 1.363 53.302 52.037 -0.163 0.000 0.644 241 A CB -0.399 18.518 19.000 -0.138 0.000 0.805 241 A HN 0.333 nan 8.150 nan 0.000 0.449 242 I N 0.156 120.503 120.570 -0.371 0.000 2.339 242 I HA -0.122 4.036 4.170 -0.019 0.000 0.245 242 I C 2.657 178.734 176.117 -0.067 0.000 1.096 242 I CA 1.981 63.118 61.300 -0.273 0.000 1.408 242 I CB -1.891 35.741 38.000 -0.614 0.000 1.092 242 I HN 0.455 nan 8.210 nan 0.000 0.423 243 T N -0.898 113.591 114.554 -0.108 0.000 2.788 243 T HA -0.147 4.191 4.350 -0.019 0.000 0.268 243 T C 1.510 176.232 174.700 0.037 0.000 1.044 243 T CA 1.180 63.294 62.100 0.023 0.000 1.139 243 T CB -0.344 68.594 68.868 0.117 0.000 0.867 243 T HN 0.119 nan 8.240 nan 0.000 0.454 244 D N 1.682 122.080 120.400 -0.003 0.000 2.127 244 D HA -0.095 4.533 4.640 -0.019 0.000 0.206 244 D C 2.227 178.501 176.300 -0.043 0.000 0.989 244 D CA 1.495 55.487 54.000 -0.013 0.000 0.877 244 D CB -0.491 40.291 40.800 -0.031 0.000 1.042 244 D HN 0.380 nan 8.370 nan 0.000 0.455 245 R N -0.883 119.554 120.500 -0.104 0.000 2.174 245 R HA -0.218 4.111 4.340 -0.019 0.000 0.253 245 R C 1.776 177.860 176.300 -0.360 0.000 1.165 245 R CA 1.647 57.595 56.100 -0.254 0.000 0.984 245 R CB -0.419 29.666 30.300 -0.358 0.000 0.873 245 R HN 0.397 nan 8.270 nan 0.000 0.456 246 Y N -1.808 118.486 120.300 -0.010 0.000 2.444 246 Y HA 0.388 4.926 4.550 -0.021 0.000 0.252 246 Y C 0.515 176.438 175.900 0.038 0.000 1.091 246 Y CA 0.238 58.352 58.100 0.022 0.000 1.276 246 Y CB 1.702 40.166 38.460 0.007 0.000 1.170 246 Y HN 0.315 nan 8.280 nan 0.000 0.517 247 G N 0.658 109.548 108.800 0.150 0.000 2.841 247 G HA2 -0.095 3.854 3.960 -0.019 0.000 0.684 247 G HA3 -0.095 3.854 3.960 -0.019 0.000 0.684 247 G C -0.229 174.731 174.900 0.100 0.000 1.273 247 G CA -1.048 44.121 45.100 0.115 0.000 0.811 247 G HN -0.023 nan 8.290 nan 0.000 0.631 248 R N 1.336 121.888 120.500 0.086 0.000 2.339 248 R HA -0.031 4.297 4.340 -0.019 0.000 0.199 248 R C 1.686 178.011 176.300 0.042 0.000 1.018 248 R CA 1.175 57.330 56.100 0.092 0.000 1.036 248 R CB -0.455 29.888 30.300 0.071 0.000 0.899 248 R HN 0.725 nan 8.270 nan 0.000 0.473 249 N N -0.667 118.054 118.700 0.035 0.000 2.280 249 N HA -0.048 4.681 4.740 -0.019 0.000 0.192 249 N C 0.135 175.649 175.510 0.008 0.000 1.109 249 N CA -0.024 53.022 53.050 -0.007 0.000 0.855 249 N CB 0.067 38.565 38.487 0.018 0.000 0.974 249 N HN -0.198 nan 8.380 nan 0.000 0.482 250 T N 1.216 115.792 114.554 0.036 0.000 2.834 250 T HA 0.185 4.524 4.350 -0.019 0.000 0.298 250 T C -0.205 174.504 174.700 0.015 0.000 0.966 250 T CA -0.630 61.482 62.100 0.021 0.000 1.141 250 T CB -0.046 68.838 68.868 0.028 0.000 0.905 250 T HN 0.270 nan 8.240 nan 0.000 0.535 251 L N 7.092 128.329 121.223 0.023 0.000 2.380 251 L HA 0.575 4.904 4.340 -0.019 0.000 0.273 251 L C -0.813 176.102 176.870 0.076 0.000 1.138 251 L CA 0.337 55.229 54.840 0.088 0.000 0.832 251 L CB 0.225 42.368 42.059 0.139 0.000 1.124 251 L HN 0.615 nan 8.230 nan 0.000 0.454 252 I N 5.165 125.814 120.570 0.133 0.000 2.468 252 I HA 0.320 4.478 4.170 -0.019 0.000 0.285 252 I C -0.648 175.568 176.117 0.164 0.000 1.039 252 I CA -0.463 60.894 61.300 0.095 0.000 1.074 252 I CB 1.638 39.685 38.000 0.079 0.000 1.228 252 I HN 0.610 nan 8.210 nan 0.000 0.436 253 Q N 5.762 125.585 119.800 0.037 0.000 2.325 253 Q HA 0.435 4.764 4.340 -0.019 0.000 0.262 253 Q C -1.385 174.552 176.000 -0.105 0.000 0.968 253 Q CA -0.745 54.969 55.803 -0.148 0.000 0.877 253 Q CB 1.423 30.048 28.738 -0.188 0.000 1.253 253 Q HN 0.397 nan 8.270 nan 0.000 0.448 254 F N 2.293 122.038 119.950 -0.341 0.000 2.399 254 F HA 0.288 4.804 4.527 -0.019 0.000 0.342 254 F C 0.944 176.649 175.800 -0.159 0.000 1.106 254 F CA 0.193 58.051 58.000 -0.235 0.000 1.196 254 F CB 0.897 39.687 39.000 -0.349 0.000 1.163 254 F HN 0.481 nan 8.300 nan 0.000 0.547 255 E N 0.018 120.321 120.200 0.172 0.000 2.442 255 E HA 0.144 4.483 4.350 -0.019 0.000 0.261 255 E C -1.061 175.661 176.600 0.204 0.000 0.935 255 E CA -0.656 55.801 56.400 0.095 0.000 0.856 255 E CB 0.902 30.575 29.700 -0.045 0.000 1.571 255 E HN 0.364 nan 8.360 nan 0.000 0.431 256 D N 1.143 121.564 120.400 0.035 0.000 5.453 256 D HA -0.206 4.423 4.640 -0.019 0.000 0.184 256 D C -0.388 175.890 176.300 -0.036 0.000 1.232 256 D CA 1.154 55.143 54.000 -0.018 0.000 0.735 256 D CB -1.000 39.745 40.800 -0.092 0.000 1.253 256 D HN 0.129 nan 8.370 nan 0.000 0.654 257 F N -0.524 119.417 119.950 -0.015 0.000 2.611 257 F HA 0.528 5.043 4.527 -0.020 0.000 0.374 257 F C 1.396 177.212 175.800 0.028 0.000 1.110 257 F CA -0.769 57.261 58.000 0.049 0.000 1.090 257 F CB 1.217 40.310 39.000 0.155 0.000 1.388 257 F HN -0.031 nan 8.300 nan 0.000 0.501 258 G N 1.449 110.440 108.800 0.319 0.000 2.404 258 G HA2 0.166 4.114 3.960 -0.019 0.000 0.316 258 G HA3 0.166 4.114 3.960 -0.019 0.000 0.316 258 G C 0.383 175.375 174.900 0.152 0.000 1.074 258 G CA -0.350 44.847 45.100 0.162 0.000 0.989 258 G HN 0.749 nan 8.290 nan 0.000 0.430 259 N N 1.522 120.272 118.700 0.083 0.000 1.987 259 N HA -0.414 4.315 4.740 -0.019 0.000 0.147 259 N C 1.697 177.294 175.510 0.145 0.000 0.635 259 N CA 2.340 55.434 53.050 0.075 0.000 0.847 259 N CB -0.476 38.066 38.487 0.092 0.000 0.879 259 N HN 0.691 nan 8.380 nan 0.000 1.211 260 H N 1.921 121.020 119.070 0.048 0.000 2.289 260 H HA -0.067 4.477 4.556 -0.020 0.000 0.296 260 H C 1.664 176.964 175.328 -0.048 0.000 1.091 260 H CA 1.994 58.049 56.048 0.012 0.000 1.274 260 H CB -0.244 29.505 29.762 -0.021 0.000 1.364 260 H HN 0.424 nan 8.280 nan 0.000 0.490 261 N N 0.333 119.138 118.700 0.174 0.000 2.135 261 N HA -0.075 4.653 4.740 -0.019 0.000 0.186 261 N C 2.127 177.518 175.510 -0.199 0.000 1.027 261 N CA 0.821 53.775 53.050 -0.159 0.000 0.849 261 N CB -0.234 38.283 38.487 0.052 0.000 1.002 261 N HN 0.315 nan 8.380 nan 0.000 0.425 262 A N 0.557 123.396 122.820 0.030 0.000 2.139 262 A HA -0.112 4.196 4.320 -0.019 0.000 0.221 262 A C 1.690 179.140 177.584 -0.223 0.000 1.159 262 A CA 1.105 53.102 52.037 -0.066 0.000 0.662 262 A CB -0.713 18.255 19.000 -0.053 0.000 0.796 262 A HN 0.291 nan 8.150 nan 0.000 0.463 263 F N -0.660 119.169 119.950 -0.202 0.000 2.437 263 F HA 0.022 4.537 4.527 -0.019 0.000 0.288 263 F C 2.567 178.269 175.800 -0.164 0.000 1.085 263 F CA 0.774 58.615 58.000 -0.265 0.000 1.430 263 F CB 0.140 38.837 39.000 -0.504 0.000 1.120 263 F HN 0.265 nan 8.300 nan 0.000 0.556 264 R N -0.466 120.028 120.500 -0.011 0.000 2.080 264 R HA -0.029 4.299 4.340 -0.019 0.000 0.222 264 R C 1.934 178.204 176.300 -0.051 0.000 1.107 264 R CA 1.289 57.358 56.100 -0.051 0.000 0.980 264 R CB -1.341 28.861 30.300 -0.163 0.000 0.879 264 R HN 0.179 nan 8.270 nan 0.000 0.439 265 F N 1.363 121.261 119.950 -0.086 0.000 2.161 265 F HA -0.168 4.348 4.527 -0.018 0.000 0.300 265 F C 2.276 177.904 175.800 -0.286 0.000 1.089 265 F CA 0.575 58.447 58.000 -0.212 0.000 1.282 265 F CB -0.112 38.792 39.000 -0.160 0.000 1.010 265 F HN 0.051 nan 8.300 nan 0.000 0.485 266 L N 0.419 121.598 121.223 -0.074 0.000 2.056 266 L HA -0.156 4.172 4.340 -0.019 0.000 0.207 266 L C 2.416 179.307 176.870 0.034 0.000 1.078 266 L CA 1.623 56.412 54.840 -0.085 0.000 0.749 266 L CB -0.486 41.526 42.059 -0.079 0.000 0.901 266 L HN -0.065 nan 8.230 nan 0.000 0.433 267 R N -0.490 120.053 120.500 0.070 0.000 2.075 267 R HA -0.170 4.158 4.340 -0.019 0.000 0.232 267 R C 2.192 178.506 176.300 0.024 0.000 1.126 267 R CA 1.670 57.820 56.100 0.083 0.000 0.963 267 R CB -0.100 30.263 30.300 0.105 0.000 0.858 267 R HN 0.366 nan 8.270 nan 0.000 0.435 268 K N -0.083 120.285 120.400 -0.053 0.000 1.987 268 K HA -0.162 4.146 4.320 -0.019 0.000 0.222 268 K C 1.591 178.154 176.600 -0.063 0.000 1.029 268 K CA 1.736 57.928 56.287 -0.158 0.000 1.011 268 K CB -0.477 31.766 32.500 -0.428 0.000 0.769 268 K HN 0.107 nan 8.250 nan 0.000 0.444 269 Y N 1.308 121.716 120.300 0.180 0.000 2.738 269 Y HA -0.209 4.330 4.550 -0.018 0.000 0.293 269 Y C 2.193 178.245 175.900 0.254 0.000 1.156 269 Y CA 0.995 59.269 58.100 0.290 0.000 1.410 269 Y CB -0.572 38.070 38.460 0.304 0.000 0.966 269 Y HN 0.324 nan 8.280 nan 0.000 0.568 270 R N 1.461 122.118 120.500 0.262 0.000 2.122 270 R HA -0.209 4.119 4.340 -0.019 0.000 0.236 270 R C 1.418 177.922 176.300 0.340 0.000 1.129 270 R CA 2.232 58.482 56.100 0.250 0.000 0.925 270 R CB -0.364 30.039 30.300 0.172 0.000 0.850 270 R HN 0.173 nan 8.270 nan 0.000 0.431 271 E N -0.036 120.300 120.200 0.227 0.000 2.489 271 E HA -0.035 4.303 4.350 -0.019 0.000 0.193 271 E C 1.106 177.825 176.600 0.199 0.000 1.057 271 E CA 0.384 56.847 56.400 0.105 0.000 0.866 271 E CB 0.481 30.135 29.700 -0.076 0.000 0.916 271 E HN 0.470 nan 8.360 nan 0.000 0.500 272 K N -0.685 119.877 120.400 0.270 0.000 2.276 272 K HA 0.059 4.367 4.320 -0.019 0.000 0.198 272 K C -0.024 176.399 176.600 -0.296 0.000 1.052 272 K CA 0.538 56.825 56.287 -0.001 0.000 0.984 272 K CB 0.533 32.983 32.500 -0.084 0.000 0.836 272 K HN -0.072 nan 8.250 nan 0.000 0.490 273 Y N -2.263 118.147 120.300 0.183 0.000 2.876 273 Y HA 0.275 4.813 4.550 -0.019 0.000 0.317 273 Y C -0.558 175.215 175.900 -0.212 0.000 1.369 273 Y CA -1.373 56.703 58.100 -0.041 0.000 1.101 273 Y CB 0.848 39.319 38.460 0.018 0.000 1.346 273 Y HN -0.249 nan 8.280 nan 0.000 0.505 274 C N 2.050 121.372 119.300 0.036 0.000 2.560 274 C HA 0.563 5.012 4.460 -0.019 0.000 0.506 274 C C 0.137 175.221 174.990 0.156 0.000 1.116 274 C CA 0.055 59.062 59.018 -0.018 0.000 1.425 274 C CB -2.349 25.359 27.740 -0.054 0.000 1.543 274 C HN 0.640 nan 8.230 nan 0.000 0.586 275 T N 2.067 116.763 114.554 0.236 0.000 2.916 275 T HA 0.838 5.177 4.350 -0.019 0.000 0.292 275 T C -0.746 174.214 174.700 0.432 0.000 1.055 275 T CA -0.387 61.905 62.100 0.320 0.000 1.009 275 T CB 1.329 70.329 68.868 0.221 0.000 1.118 275 T HN 0.768 nan 8.240 nan 0.000 0.497 276 F N 1.086 121.134 119.950 0.164 0.000 2.985 276 F HA 0.660 5.175 4.527 -0.020 0.000 0.322 276 F C -1.555 174.310 175.800 0.108 0.000 1.187 276 F CA -1.240 56.860 58.000 0.167 0.000 0.910 276 F CB 1.379 40.601 39.000 0.369 0.000 1.411 276 F HN 0.581 nan 8.300 nan 0.000 0.492 277 N N 0.942 119.513 118.700 -0.215 0.000 2.310 277 N HA 0.170 4.898 4.740 -0.019 0.000 0.292 277 N C -0.792 174.560 175.510 -0.264 0.000 1.049 277 N CA -0.244 52.589 53.050 -0.363 0.000 0.849 277 N CB 2.212 40.563 38.487 -0.227 0.000 1.532 277 N HN 0.914 nan 8.380 nan 0.000 0.479 278 D N 2.045 122.273 120.400 -0.287 0.000 2.077 278 D HA -0.106 4.522 4.640 -0.019 0.000 0.196 278 D C 0.605 176.863 176.300 -0.070 0.000 0.986 278 D CA 1.413 55.370 54.000 -0.072 0.000 0.829 278 D CB 0.193 40.914 40.800 -0.132 0.000 0.983 278 D HN 0.566 nan 8.370 nan 0.000 0.453 279 D N -0.602 119.734 120.400 -0.106 0.000 2.292 279 D HA -0.152 4.476 4.640 -0.019 0.000 0.205 279 D C 1.721 177.922 176.300 -0.166 0.000 0.994 279 D CA 0.882 54.814 54.000 -0.112 0.000 0.897 279 D CB 0.091 40.826 40.800 -0.109 0.000 0.907 279 D HN 0.457 nan 8.370 nan 0.000 0.467 280 I N -1.029 119.412 120.570 -0.215 0.000 4.083 280 I HA -0.042 4.117 4.170 -0.019 0.000 0.240 280 I C 2.153 178.134 176.117 -0.226 0.000 1.088 280 I CA -0.354 60.789 61.300 -0.261 0.000 1.651 280 I CB -0.461 37.298 38.000 -0.403 0.000 1.573 280 I HN -0.280 nan 8.210 nan 0.000 0.451 281 Q N 1.653 121.262 119.800 -0.318 0.000 1.967 281 Q HA -0.195 4.133 4.340 -0.019 0.000 0.210 281 Q C 2.196 177.972 176.000 -0.373 0.000 1.005 281 Q CA 2.557 57.975 55.803 -0.642 0.000 0.862 281 Q CB -0.775 27.311 28.738 -1.087 0.000 0.939 281 Q HN 0.661 nan 8.270 nan 0.000 0.417 282 G N -0.099 108.662 108.800 -0.065 0.000 2.574 282 G HA2 -0.369 3.579 3.960 -0.019 0.000 0.220 282 G HA3 -0.369 3.579 3.960 -0.019 0.000 0.220 282 G C 1.385 176.351 174.900 0.109 0.000 1.173 282 G CA 1.730 46.930 45.100 0.168 0.000 0.772 282 G HN 0.360 nan 8.290 nan 0.000 0.585 283 T N 1.811 116.386 114.554 0.035 0.000 2.580 283 T HA -0.071 4.268 4.350 -0.019 0.000 0.265 283 T C 2.799 177.527 174.700 0.047 0.000 1.063 283 T CA 2.391 64.511 62.100 0.034 0.000 1.170 283 T CB -0.849 68.007 68.868 -0.020 0.000 0.863 283 T HN 0.509 nan 8.240 nan 0.000 0.418 284 A N 1.955 124.774 122.820 -0.002 0.000 1.894 284 A HA -0.177 4.132 4.320 -0.019 0.000 0.220 284 A C 2.671 180.306 177.584 0.086 0.000 1.237 284 A CA 3.004 55.055 52.037 0.023 0.000 0.660 284 A CB -1.553 17.436 19.000 -0.018 0.000 0.835 284 A HN 0.618 nan 8.150 nan 0.000 0.461 285 A N -0.629 122.255 122.820 0.107 0.000 1.869 285 A HA -0.151 4.158 4.320 -0.019 0.000 0.218 285 A C 2.307 180.000 177.584 0.182 0.000 1.203 285 A CA 3.239 55.376 52.037 0.166 0.000 0.638 285 A CB -1.580 17.562 19.000 0.237 0.000 0.831 285 A HN 1.079 nan 8.150 nan 0.000 0.450 286 V N -0.865 119.171 119.914 0.203 0.000 2.324 286 V HA -0.252 3.856 4.120 -0.019 0.000 0.250 286 V C 2.791 179.102 176.094 0.361 0.000 1.060 286 V CA 2.131 64.592 62.300 0.268 0.000 1.042 286 V CB -2.050 29.894 31.823 0.202 0.000 0.650 286 V HN 0.662 nan 8.190 nan 0.000 0.450 287 A N 0.782 123.765 122.820 0.272 0.000 1.842 287 A HA -0.218 4.090 4.320 -0.019 0.000 0.217 287 A C 2.208 179.930 177.584 0.229 0.000 1.206 287 A CA 2.356 54.570 52.037 0.294 0.000 0.630 287 A CB -0.963 18.139 19.000 0.170 0.000 0.839 287 A HN 0.440 nan 8.150 nan 0.000 0.447 288 L N -0.305 120.995 121.223 0.128 0.000 2.064 288 L HA -0.269 4.059 4.340 -0.019 0.000 0.216 288 L C 2.903 179.822 176.870 0.082 0.000 1.077 288 L CA 2.284 57.164 54.840 0.066 0.000 0.766 288 L CB -0.880 41.223 42.059 0.073 0.000 0.890 288 L HN 0.482 nan 8.230 nan 0.000 0.435 289 A N -0.820 122.090 122.820 0.149 0.000 1.869 289 A HA -0.264 4.045 4.320 -0.019 0.000 0.218 289 A C 2.395 179.981 177.584 0.004 0.000 1.203 289 A CA 2.299 54.405 52.037 0.115 0.000 0.638 289 A CB -1.640 17.510 19.000 0.250 0.000 0.831 289 A HN 0.518 nan 8.150 nan 0.000 0.450 290 G N -0.552 108.273 108.800 0.041 0.000 2.459 290 G HA2 -0.179 3.769 3.960 -0.019 0.000 0.217 290 G HA3 -0.179 3.769 3.960 -0.019 0.000 0.217 290 G C 1.442 176.392 174.900 0.085 0.000 1.183 290 G CA 0.933 45.966 45.100 -0.111 0.000 0.776 290 G HN 0.434 nan 8.290 nan 0.000 0.552 291 L N -0.092 121.150 121.223 0.032 0.000 2.351 291 L HA -0.045 4.283 4.340 -0.019 0.000 0.220 291 L C 2.580 179.419 176.870 -0.051 0.000 1.127 291 L CA 0.675 55.447 54.840 -0.114 0.000 0.786 291 L CB -0.282 41.654 42.059 -0.205 0.000 0.914 291 L HN 0.292 nan 8.230 nan 0.000 0.443 292 L N -1.704 119.507 121.223 -0.020 0.000 2.388 292 L HA 0.112 4.441 4.340 -0.019 0.000 0.209 292 L C 2.696 179.558 176.870 -0.013 0.000 1.061 292 L CA 0.524 55.358 54.840 -0.011 0.000 0.834 292 L CB -0.464 41.593 42.059 -0.003 0.000 1.029 292 L HN 0.067 nan 8.230 nan 0.000 0.473 293 A N 0.665 123.460 122.820 -0.043 0.000 2.024 293 A HA -0.134 4.174 4.320 -0.019 0.000 0.220 293 A C 2.385 179.954 177.584 -0.025 0.000 1.164 293 A CA 1.790 53.790 52.037 -0.062 0.000 0.643 293 A CB -0.448 18.463 19.000 -0.149 0.000 0.806 293 A HN 0.396 nan 8.150 nan 0.000 0.451 294 A N -0.731 122.098 122.820 0.015 0.000 1.824 294 A HA -0.106 4.202 4.320 -0.019 0.000 0.215 294 A C 2.071 179.684 177.584 0.049 0.000 1.244 294 A CA 1.797 53.868 52.037 0.057 0.000 0.604 294 A CB -0.988 18.092 19.000 0.133 0.000 0.900 294 A HN 0.520 nan 8.150 nan 0.000 0.455 295 Q N -0.098 119.735 119.800 0.054 0.000 2.165 295 Q HA -0.325 4.003 4.340 -0.019 0.000 0.215 295 Q C 1.939 177.970 176.000 0.053 0.000 1.010 295 Q CA 2.864 58.712 55.803 0.074 0.000 0.896 295 Q CB -0.382 28.409 28.738 0.089 0.000 0.956 295 Q HN 0.616 nan 8.270 nan 0.000 0.413 296 K N -1.008 119.411 120.400 0.032 0.000 2.207 296 K HA -0.218 4.090 4.320 -0.019 0.000 0.208 296 K C 1.813 178.422 176.600 0.015 0.000 1.046 296 K CA 1.704 58.002 56.287 0.018 0.000 0.929 296 K CB -0.225 32.276 32.500 0.002 0.000 0.720 296 K HN 0.394 nan 8.250 nan 0.000 0.463 297 V N -1.786 118.138 119.914 0.016 0.000 3.431 297 V HA -0.002 4.107 4.120 -0.019 0.000 0.253 297 V C 1.584 177.690 176.094 0.021 0.000 1.184 297 V CA 0.285 62.591 62.300 0.010 0.000 1.104 297 V CB 0.001 31.822 31.823 -0.002 0.000 0.799 297 V HN 0.053 nan 8.190 nan 0.000 0.462 298 I N 1.557 122.150 120.570 0.038 0.000 2.235 298 I HA 0.160 4.318 4.170 -0.019 0.000 0.241 298 I C 1.272 177.416 176.117 0.044 0.000 1.085 298 I CA 1.223 62.553 61.300 0.049 0.000 1.378 298 I CB -1.184 36.863 38.000 0.078 0.000 1.076 298 I HN 0.586 nan 8.210 nan 0.000 0.415 299 S N 1.682 117.412 115.700 0.051 0.000 3.681 299 S HA -0.161 4.297 4.470 -0.019 0.000 0.473 299 S C 0.224 174.837 174.600 0.022 0.000 0.830 299 S CA 0.208 58.430 58.200 0.036 0.000 1.355 299 S CB -1.404 61.807 63.200 0.020 0.000 0.892 299 S HN 0.423 nan 8.310 nan 0.000 0.649 300 K N 1.524 121.939 120.400 0.026 0.000 2.572 300 K HA 0.297 4.605 4.320 -0.019 0.000 0.244 300 K C -2.845 173.612 176.600 -0.238 0.000 0.965 300 K CA -2.395 53.854 56.287 -0.063 0.000 0.943 300 K CB 1.408 33.900 32.500 -0.013 0.000 1.154 300 K HN 0.018 nan 8.250 nan 0.000 0.447 301 P HA -0.166 nan 4.420 nan 0.000 0.148 301 P C 0.681 177.796 177.300 -0.309 0.000 0.756 301 P CA 0.387 63.381 63.100 -0.176 0.000 1.236 301 P CB -0.403 31.230 31.700 -0.113 0.000 1.438 302 I N 1.605 121.991 120.570 -0.305 0.000 3.363 302 I HA -0.468 3.691 4.170 -0.019 0.000 0.192 302 I C 2.433 178.456 176.117 -0.156 0.000 0.778 302 I CA 2.503 63.694 61.300 -0.180 0.000 1.105 302 I CB -1.627 36.427 38.000 0.091 0.000 0.877 302 I HN 0.236 nan 8.210 nan 0.000 0.324 303 S N -0.494 115.156 115.700 -0.084 0.000 2.444 303 S HA -0.244 4.214 4.470 -0.019 0.000 0.244 303 S C 1.441 176.010 174.600 -0.051 0.000 1.025 303 S CA 1.977 60.152 58.200 -0.042 0.000 0.995 303 S CB -0.500 62.678 63.200 -0.037 0.000 0.781 303 S HN 0.689 nan 8.310 nan 0.000 0.496 304 E N -0.807 119.317 120.200 -0.125 0.000 2.474 304 E HA 0.188 4.527 4.350 -0.019 0.000 0.195 304 E C 0.101 176.684 176.600 -0.030 0.000 1.039 304 E CA -0.070 56.281 56.400 -0.080 0.000 0.881 304 E CB -0.303 29.338 29.700 -0.098 0.000 0.970 304 E HN 0.589 nan 8.360 nan 0.000 0.486 305 H N 1.225 120.305 119.070 0.017 0.000 2.732 305 H HA 0.279 4.823 4.556 -0.019 0.000 0.351 305 H C -0.404 174.946 175.328 0.036 0.000 1.090 305 H CA -0.043 56.017 56.048 0.021 0.000 1.431 305 H CB 0.758 30.531 29.762 0.018 0.000 1.447 305 H HN -0.104 nan 8.280 nan 0.000 0.582 306 K N 3.584 124.094 120.400 0.183 0.000 2.690 306 K HA 0.305 4.614 4.320 -0.019 0.000 0.243 306 K C -1.674 174.979 176.600 0.087 0.000 0.982 306 K CA -0.246 56.126 56.287 0.142 0.000 0.955 306 K CB 0.545 33.115 32.500 0.116 0.000 1.185 306 K HN 0.422 nan 8.250 nan 0.000 0.467 307 I N 4.034 124.641 120.570 0.062 0.000 2.385 307 I HA 0.376 4.534 4.170 -0.019 0.000 0.294 307 I C -0.914 175.168 176.117 -0.059 0.000 0.988 307 I CA -0.910 60.349 61.300 -0.068 0.000 1.265 307 I CB 1.358 39.241 38.000 -0.194 0.000 1.388 307 I HN 0.441 nan 8.210 nan 0.000 0.480 308 L N 7.324 128.484 121.223 -0.106 0.000 2.409 308 L HA 0.580 4.908 4.340 -0.019 0.000 0.272 308 L C -1.422 175.488 176.870 0.066 0.000 0.980 308 L CA -0.275 54.582 54.840 0.028 0.000 0.826 308 L CB 1.265 43.397 42.059 0.122 0.000 1.268 308 L HN 0.196 nan 8.230 nan 0.000 0.407 309 F N 4.564 124.723 119.950 0.348 0.000 2.399 309 F HA 0.353 4.868 4.527 -0.019 0.000 0.334 309 F C 0.820 176.843 175.800 0.371 0.000 1.097 309 F CA -0.672 57.503 58.000 0.293 0.000 1.076 309 F CB 1.465 40.562 39.000 0.162 0.000 1.162 309 F HN 0.428 nan 8.300 nan 0.000 0.495 310 L N 1.807 123.298 121.223 0.447 0.000 2.492 310 L HA 0.412 4.741 4.340 -0.019 0.000 0.223 310 L C 0.572 177.550 176.870 0.180 0.000 1.132 310 L CA 0.773 55.670 54.840 0.095 0.000 0.850 310 L CB -0.814 41.138 42.059 -0.179 0.000 0.966 310 L HN 0.577 nan 8.230 nan 0.000 0.454 311 G N -2.025 106.891 108.800 0.194 0.000 2.684 311 G HA2 0.597 4.545 3.960 -0.019 0.000 0.290 311 G HA3 0.597 4.545 3.960 -0.019 0.000 0.290 311 G C -1.526 173.404 174.900 0.051 0.000 1.425 311 G CA -0.166 44.993 45.100 0.098 0.000 0.822 311 G HN 0.193 nan 8.290 nan 0.000 0.482 312 A N 0.054 122.880 122.820 0.009 0.000 3.204 312 A HA 0.801 5.109 4.320 -0.019 0.000 0.327 312 A C 0.335 177.876 177.584 -0.071 0.000 0.998 312 A CA 0.176 52.186 52.037 -0.045 0.000 0.891 312 A CB 0.099 19.108 19.000 0.015 0.000 1.061 312 A HN 1.691 nan 8.150 nan 0.000 0.478 313 G N -0.748 107.990 108.800 -0.102 0.000 2.667 313 G HA2 0.497 4.446 3.960 -0.019 0.000 0.298 313 G HA3 0.497 4.446 3.960 -0.019 0.000 0.298 313 G C 0.206 175.071 174.900 -0.058 0.000 1.377 313 G CA 0.315 45.380 45.100 -0.059 0.000 0.964 313 G HN 0.548 nan 8.290 nan 0.000 0.493 314 E N 0.728 120.956 120.200 0.047 0.000 3.385 314 E HA -0.459 3.880 4.350 -0.019 0.000 0.248 314 E C 2.277 178.842 176.600 -0.058 0.000 1.077 314 E CA 3.671 60.103 56.400 0.054 0.000 1.827 314 E CB -1.009 28.652 29.700 -0.066 0.000 1.724 314 E HN 1.118 nan 8.360 nan 0.000 0.326 315 A N 0.285 123.037 122.820 -0.114 0.000 2.139 315 A HA -0.005 4.304 4.320 -0.019 0.000 0.221 315 A C 2.203 179.646 177.584 -0.235 0.000 1.159 315 A CA 2.767 54.719 52.037 -0.142 0.000 0.662 315 A CB -0.769 18.163 19.000 -0.113 0.000 0.796 315 A HN 0.618 nan 8.150 nan 0.000 0.463 316 A N -0.421 122.198 122.820 -0.335 0.000 1.862 316 A HA 0.259 4.567 4.320 -0.019 0.000 0.211 316 A C 1.838 179.060 177.584 -0.603 0.000 1.220 316 A CA 1.093 52.696 52.037 -0.723 0.000 0.616 316 A CB -0.574 17.963 19.000 -0.771 0.000 0.878 316 A HN 0.412 nan 8.150 nan 0.000 0.453 317 L N 0.711 121.726 121.223 -0.346 0.000 2.131 317 L HA -0.000 4.328 4.340 -0.019 0.000 0.210 317 L C 2.614 179.454 176.870 -0.051 0.000 1.092 317 L CA 1.550 56.255 54.840 -0.225 0.000 0.759 317 L CB -1.360 40.622 42.059 -0.128 0.000 0.903 317 L HN 0.374 nan 8.230 nan 0.000 0.435 318 G N 0.207 109.001 108.800 -0.009 0.000 2.446 318 G HA2 -0.211 3.738 3.960 -0.019 0.000 0.217 318 G HA3 -0.211 3.738 3.960 -0.019 0.000 0.217 318 G C 1.643 176.535 174.900 -0.013 0.000 1.168 318 G CA 1.244 46.346 45.100 0.005 0.000 0.771 318 G HN 0.384 nan 8.290 nan 0.000 0.551 319 I N 1.133 121.666 120.570 -0.062 0.000 2.188 319 I HA 0.009 4.168 4.170 -0.019 0.000 0.237 319 I C 3.260 179.434 176.117 0.095 0.000 1.073 319 I CA 0.801 62.111 61.300 0.015 0.000 1.359 319 I CB -0.519 37.493 38.000 0.020 0.000 1.083 319 I HN 0.211 nan 8.210 nan 0.000 0.412 320 A N 0.877 123.735 122.820 0.063 0.000 1.997 320 A HA -0.371 3.938 4.320 -0.019 0.000 0.226 320 A C 2.120 179.880 177.584 0.294 0.000 1.327 320 A CA 2.799 54.928 52.037 0.154 0.000 0.693 320 A CB -1.211 17.501 19.000 -0.480 0.000 0.832 320 A HN 0.600 nan 8.150 nan 0.000 0.497 321 N N -1.322 117.514 118.700 0.227 0.000 2.415 321 N HA 0.007 4.735 4.740 -0.019 0.000 0.176 321 N C 1.555 177.184 175.510 0.199 0.000 1.042 321 N CA 0.885 54.103 53.050 0.280 0.000 0.902 321 N CB -0.025 38.609 38.487 0.246 0.000 0.986 321 N HN 0.429 nan 8.380 nan 0.000 0.447 322 L N 1.213 122.530 121.223 0.157 0.000 2.217 322 L HA 0.047 4.375 4.340 -0.019 0.000 0.211 322 L C 2.036 178.984 176.870 0.131 0.000 1.107 322 L CA 0.613 55.533 54.840 0.134 0.000 0.783 322 L CB -0.156 41.971 42.059 0.112 0.000 0.919 322 L HN 0.100 nan 8.230 nan 0.000 0.442 323 I N -1.382 119.281 120.570 0.154 0.000 2.087 323 I HA -0.197 3.961 4.170 -0.019 0.000 0.231 323 I C 1.521 177.720 176.117 0.136 0.000 1.058 323 I CA 0.593 61.973 61.300 0.134 0.000 1.328 323 I CB -0.552 37.549 38.000 0.169 0.000 1.079 323 I HN -0.155 nan 8.210 nan 0.000 0.397 329 E N 0.958 121.188 120.200 0.050 0.000 2.299 329 E HA -0.044 4.295 4.350 -0.019 0.000 0.193 329 E C 1.455 178.082 176.600 0.045 0.000 0.998 329 E CA 0.922 57.353 56.400 0.051 0.000 0.851 329 E CB 0.110 29.844 29.700 0.056 0.000 0.795 329 E HN 0.637 nan 8.360 nan 0.000 0.492 330 N N -0.427 118.300 118.700 0.046 0.000 2.398 330 N HA 0.004 4.732 4.740 -0.019 0.000 0.188 330 N C 0.662 176.192 175.510 0.033 0.000 1.122 330 N CA 0.889 53.964 53.050 0.042 0.000 0.866 330 N CB 1.139 39.657 38.487 0.053 0.000 0.970 330 N HN 0.354 nan 8.380 nan 0.000 0.462 331 G N 0.312 109.130 108.800 0.030 0.000 2.227 331 G HA2 -0.158 3.791 3.960 -0.019 0.000 0.168 331 G HA3 -0.158 3.791 3.960 -0.019 0.000 0.168 331 G C -0.154 174.756 174.900 0.017 0.000 1.006 331 G CA -0.468 44.645 45.100 0.021 0.000 0.684 331 G HN 0.085 nan 8.290 nan 0.000 0.489 332 L N 1.407 122.642 121.223 0.021 0.000 2.488 332 L HA 0.801 5.129 4.340 -0.019 0.000 0.249 332 L C 1.175 178.049 176.870 0.007 0.000 1.151 332 L CA 0.345 55.193 54.840 0.013 0.000 0.806 332 L CB 1.425 43.495 42.059 0.018 0.000 1.261 332 L HN 0.389 nan 8.230 nan 0.000 0.484 333 S N -1.363 114.335 115.700 -0.004 0.000 2.578 333 S HA 0.299 4.758 4.470 -0.019 0.000 0.301 333 S C 0.758 175.346 174.600 -0.021 0.000 1.091 333 S CA -0.541 57.653 58.200 -0.011 0.000 1.032 333 S CB 1.237 64.426 63.200 -0.018 0.000 1.064 333 S HN 0.677 nan 8.310 nan 0.000 0.508 334 E N 0.851 121.038 120.200 -0.021 0.000 2.086 334 E HA -0.349 3.990 4.350 -0.019 0.000 0.205 334 E C 1.892 178.448 176.600 -0.073 0.000 1.027 334 E CA 2.386 58.764 56.400 -0.036 0.000 0.830 334 E CB -0.212 29.468 29.700 -0.035 0.000 0.751 334 E HN 0.827 nan 8.360 nan 0.000 0.456 335 Q N 0.873 120.629 119.800 -0.075 0.000 1.975 335 Q HA -0.238 4.090 4.340 -0.019 0.000 0.205 335 Q C 1.769 177.704 176.000 -0.107 0.000 0.990 335 Q CA 2.644 58.387 55.803 -0.099 0.000 0.845 335 Q CB -0.269 28.421 28.738 -0.079 0.000 0.913 335 Q HN 0.361 nan 8.270 nan 0.000 0.420 336 E N 0.194 120.348 120.200 -0.076 0.000 2.273 336 E HA -0.215 4.123 4.350 -0.019 0.000 0.198 336 E C 1.729 178.294 176.600 -0.059 0.000 1.002 336 E CA 1.060 57.419 56.400 -0.068 0.000 0.828 336 E CB -0.369 29.307 29.700 -0.040 0.000 0.747 336 E HN 0.490 nan 8.360 nan 0.000 0.491 337 A N 2.333 125.122 122.820 -0.051 0.000 1.835 337 A HA -0.224 4.084 4.320 -0.019 0.000 0.213 337 A C 2.360 179.916 177.584 -0.047 0.000 1.210 337 A CA 1.347 53.371 52.037 -0.021 0.000 0.605 337 A CB -0.664 18.337 19.000 0.001 0.000 0.860 337 A HN 0.357 nan 8.150 nan 0.000 0.447 338 Q N -0.448 119.268 119.800 -0.141 0.000 2.173 338 Q HA -0.221 4.107 4.340 -0.019 0.000 0.208 338 Q C 1.305 177.224 176.000 -0.134 0.000 0.989 338 Q CA 1.537 57.163 55.803 -0.296 0.000 0.872 338 Q CB -0.517 27.816 28.738 -0.675 0.000 0.909 338 Q HN 0.384 nan 8.270 nan 0.000 0.420 339 K N 0.914 121.182 120.400 -0.220 0.000 2.589 339 K HA -0.066 4.243 4.320 -0.019 0.000 0.195 339 K C 0.915 177.339 176.600 -0.294 0.000 1.040 339 K CA 0.858 56.831 56.287 -0.524 0.000 0.950 339 K CB 0.100 32.372 32.500 -0.380 0.000 0.781 339 K HN 0.313 nan 8.250 nan 0.000 0.486 340 K N 0.085 120.459 120.400 -0.044 0.000 2.358 340 K HA 0.234 4.542 4.320 -0.019 0.000 0.200 340 K C 0.142 176.857 176.600 0.192 0.000 1.030 340 K CA 0.050 56.394 56.287 0.095 0.000 1.097 340 K CB 0.764 33.318 32.500 0.089 0.000 0.862 340 K HN -0.047 nan 8.250 nan 0.000 0.534 341 I N 0.362 121.061 120.570 0.215 0.000 2.474 341 I HA 0.335 4.493 4.170 -0.019 0.000 0.294 341 I C -0.752 175.502 176.117 0.227 0.000 1.005 341 I CA -0.722 60.745 61.300 0.280 0.000 1.113 341 I CB 1.175 39.475 38.000 0.499 0.000 1.289 341 I HN -0.007 nan 8.210 nan 0.000 0.436 345 D N 3.852 124.234 120.400 -0.030 0.000 2.496 345 D HA 0.254 4.882 4.640 -0.019 0.000 0.283 345 D C 1.052 177.277 176.300 -0.125 0.000 1.214 345 D CA 0.013 54.006 54.000 -0.012 0.000 1.089 345 D CB 0.513 41.321 40.800 0.014 0.000 1.141 345 D HN 0.512 nan 8.370 nan 0.000 0.580 346 K N -0.654 119.679 120.400 -0.111 0.000 2.009 346 K HA -0.179 4.129 4.320 -0.019 0.000 0.210 346 K C 1.757 178.225 176.600 -0.219 0.000 1.049 346 K CA 1.364 57.546 56.287 -0.175 0.000 0.929 346 K CB -1.134 31.187 32.500 -0.299 0.000 0.714 346 K HN 0.359 nan 8.250 nan 0.000 0.440 347 Y N 2.400 122.616 120.300 -0.140 0.000 2.627 347 Y HA 0.011 4.549 4.550 -0.020 0.000 0.360 347 Y C 1.332 177.073 175.900 -0.266 0.000 1.194 347 Y CA 0.329 58.344 58.100 -0.143 0.000 1.283 347 Y CB -0.948 37.455 38.460 -0.095 0.000 1.229 347 Y HN 0.500 nan 8.280 nan 0.000 0.476 348 G N 0.407 108.949 108.800 -0.431 0.000 2.542 348 G HA2 -0.313 3.635 3.960 -0.019 0.000 0.235 348 G HA3 -0.313 3.635 3.960 -0.019 0.000 0.235 348 G C -0.797 173.276 174.900 -1.378 0.000 1.286 348 G CA -0.436 44.131 45.100 -0.888 0.000 0.904 348 G HN 0.306 nan 8.290 nan 0.000 0.577 349 L N 0.374 121.328 121.223 -0.450 0.000 2.319 349 L HA 0.585 4.913 4.340 -0.019 0.000 0.280 349 L C 0.742 177.683 176.870 0.119 0.000 1.099 349 L CA -0.905 54.008 54.840 0.122 0.000 0.828 349 L CB 0.530 42.857 42.059 0.448 0.000 1.150 349 L HN 0.582 nan 8.230 nan 0.000 0.442 350 L N 7.116 128.454 121.223 0.191 0.000 2.505 350 L HA 0.168 4.497 4.340 -0.019 0.000 0.275 350 L C -0.256 176.737 176.870 0.204 0.000 1.264 350 L CA 0.514 55.449 54.840 0.158 0.000 1.148 350 L CB -0.183 41.970 42.059 0.157 0.000 1.377 350 L HN 0.472 nan 8.230 nan 0.000 0.442 351 V N 3.689 123.709 119.914 0.177 0.000 2.769 351 V HA 0.306 4.415 4.120 -0.019 0.000 0.312 351 V C 0.430 176.595 176.094 0.117 0.000 1.061 351 V CA -1.279 61.143 62.300 0.204 0.000 0.931 351 V CB 2.713 34.701 31.823 0.274 0.000 1.010 351 V HN 0.473 nan 8.190 nan 0.000 0.433 352 K N 3.218 123.684 120.400 0.109 0.000 2.323 352 K HA -0.003 4.305 4.320 -0.019 0.000 0.262 352 K C 1.121 177.755 176.600 0.056 0.000 1.238 352 K CA 1.207 57.534 56.287 0.067 0.000 1.249 352 K CB -0.526 32.017 32.500 0.072 0.000 0.805 352 K HN 1.253 nan 8.250 nan 0.000 0.489 353 G N 2.636 111.455 108.800 0.033 0.000 2.195 353 G HA2 -0.305 3.644 3.960 -0.019 0.000 0.224 353 G HA3 -0.305 3.644 3.960 -0.019 0.000 0.224 353 G C 0.211 175.120 174.900 0.015 0.000 0.990 353 G CA 0.222 45.335 45.100 0.022 0.000 0.639 353 G HN 0.719 nan 8.290 nan 0.000 0.514 354 R N 0.555 121.068 120.500 0.022 0.000 2.678 354 R HA 0.323 4.651 4.340 -0.019 0.000 0.264 354 R C 1.415 177.698 176.300 -0.027 0.000 0.995 354 R CA 0.885 56.990 56.100 0.008 0.000 1.098 354 R CB 0.427 30.736 30.300 0.015 0.000 0.949 354 R HN 0.080 nan 8.270 nan 0.000 0.422 355 K N 2.692 123.069 120.400 -0.038 0.000 1.991 355 K HA -0.073 4.235 4.320 -0.019 0.000 0.212 355 K C 0.722 177.240 176.600 -0.137 0.000 1.049 355 K CA 1.990 58.236 56.287 -0.068 0.000 0.932 355 K CB -0.538 31.929 32.500 -0.055 0.000 0.717 355 K HN 0.779 nan 8.250 nan 0.000 0.441 356 A N 1.450 124.141 122.820 -0.215 0.000 2.475 356 A HA 0.046 4.355 4.320 -0.019 0.000 0.239 356 A C -0.341 177.096 177.584 -0.245 0.000 1.087 356 A CA 0.026 51.817 52.037 -0.410 0.000 0.779 356 A CB 0.083 18.697 19.000 -0.643 0.000 1.036 356 A HN 0.081 nan 8.150 nan 0.000 0.506 357 K N 0.248 120.497 120.400 -0.251 0.000 2.270 357 K HA 0.453 4.761 4.320 -0.019 0.000 0.276 357 K C -0.724 175.830 176.600 -0.076 0.000 1.023 357 K CA 0.274 56.485 56.287 -0.126 0.000 0.955 357 K CB 0.480 32.923 32.500 -0.096 0.000 0.975 357 K HN 0.503 nan 8.250 nan 0.000 0.471 358 I N 2.194 122.737 120.570 -0.046 0.000 2.418 358 I HA 0.111 4.269 4.170 -0.019 0.000 0.287 358 I C 0.346 176.453 176.117 -0.017 0.000 1.008 358 I CA -0.953 60.334 61.300 -0.022 0.000 1.104 358 I CB 1.627 39.619 38.000 -0.014 0.000 1.264 358 I HN 0.531 nan 8.210 nan 0.000 0.438 359 D N 4.058 124.452 120.400 -0.010 0.000 2.348 359 D HA 0.050 4.679 4.640 -0.019 0.000 0.249 359 D C 1.245 177.541 176.300 -0.007 0.000 1.110 359 D CA -0.298 53.698 54.000 -0.008 0.000 0.967 359 D CB 1.705 42.501 40.800 -0.007 0.000 1.139 359 D HN 0.526 nan 8.370 nan 0.000 0.466 360 S N 0.911 116.596 115.700 -0.026 0.000 2.419 360 S HA -0.250 4.208 4.470 -0.019 0.000 0.235 360 S C 1.473 176.012 174.600 -0.102 0.000 1.019 360 S CA 0.775 58.926 58.200 -0.082 0.000 0.982 360 S CB -0.794 62.321 63.200 -0.142 0.000 0.789 360 S HN 0.589 nan 8.310 nan 0.000 0.490 361 Y N 1.105 121.305 120.300 -0.166 0.000 2.471 361 Y HA 0.323 4.861 4.550 -0.019 0.000 0.286 361 Y C 2.500 178.339 175.900 -0.102 0.000 1.188 361 Y CA 0.223 58.204 58.100 -0.200 0.000 1.286 361 Y CB 0.129 38.325 38.460 -0.440 0.000 1.072 361 Y HN 0.413 nan 8.280 nan 0.000 0.517 362 Q N -1.054 118.792 119.800 0.077 0.000 2.477 362 Q HA -0.042 4.287 4.340 -0.019 0.000 0.252 362 Q C 1.798 177.856 176.000 0.097 0.000 0.869 362 Q CA 0.088 55.943 55.803 0.085 0.000 0.969 362 Q CB 0.402 29.159 28.738 0.033 0.000 1.144 362 Q HN 0.407 nan 8.270 nan 0.000 0.577 363 E N 1.341 121.561 120.200 0.034 0.000 2.113 363 E HA -0.250 4.088 4.350 -0.019 0.000 0.210 363 E C -1.015 175.575 176.600 -0.017 0.000 1.040 363 E CA 1.752 58.151 56.400 -0.002 0.000 0.847 363 E CB -1.689 27.995 29.700 -0.026 0.000 0.755 363 E HN 0.301 nan 8.360 nan 0.000 0.459 364 P HA -0.189 nan 4.420 nan 0.000 0.217 364 P C 1.200 178.357 177.300 -0.239 0.000 1.162 364 P CA 1.489 64.518 63.100 -0.119 0.000 0.901 364 P CB -0.261 31.366 31.700 -0.122 0.000 0.793 365 F N -1.681 118.166 119.950 -0.172 0.000 2.748 365 F HA 0.023 4.538 4.527 -0.019 0.000 0.299 365 F C 0.842 176.211 175.800 -0.719 0.000 1.154 365 F CA 0.613 58.371 58.000 -0.403 0.000 1.446 365 F CB -1.312 37.583 39.000 -0.174 0.000 1.112 365 F HN -0.234 nan 8.300 nan 0.000 0.584 366 T N 1.351 115.761 114.554 -0.240 0.000 2.987 366 T HA 0.121 4.459 4.350 -0.019 0.000 0.288 366 T C 0.097 174.642 174.700 -0.258 0.000 0.981 366 T CA -0.311 61.665 62.100 -0.206 0.000 1.031 366 T CB -0.288 68.553 68.868 -0.045 0.000 0.976 366 T HN 0.040 nan 8.240 nan 0.000 0.612 367 H N 1.137 120.011 119.070 -0.326 0.000 2.408 367 H HA 0.370 4.914 4.556 -0.019 0.000 0.345 367 H C 0.684 175.988 175.328 -0.041 0.000 1.547 367 H CA -0.928 54.894 56.048 -0.377 0.000 1.447 367 H CB 0.384 29.526 29.762 -1.034 0.000 1.686 367 H HN 0.374 nan 8.280 nan 0.000 0.625 368 S N -0.094 115.733 115.700 0.212 0.000 2.545 368 S HA 0.367 4.826 4.470 -0.019 0.000 0.275 368 S C 0.012 174.817 174.600 0.342 0.000 1.299 368 S CA -0.619 57.710 58.200 0.215 0.000 1.048 368 S CB 0.385 63.668 63.200 0.138 0.000 0.938 368 S HN 0.746 nan 8.310 nan 0.000 0.496 369 A N 6.117 129.088 122.820 0.251 0.000 2.583 369 A HA 0.212 4.521 4.320 -0.019 0.000 0.249 369 A C -1.919 175.773 177.584 0.180 0.000 1.035 369 A CA -0.566 51.605 52.037 0.224 0.000 0.777 369 A CB -0.577 18.506 19.000 0.138 0.000 0.942 369 A HN 0.551 nan 8.150 nan 0.000 0.516 370 P HA 0.114 nan 4.420 nan 0.000 0.275 370 P C 0.851 178.166 177.300 0.026 0.000 1.227 370 P CA -0.361 62.764 63.100 0.042 0.000 0.781 370 P CB 0.993 32.630 31.700 -0.106 0.000 0.906 371 E N 2.446 122.658 120.200 0.020 0.000 2.360 371 E HA -0.233 4.105 4.350 -0.019 0.000 0.251 371 E C 0.388 176.995 176.600 0.012 0.000 1.042 371 E CA 1.999 58.408 56.400 0.015 0.000 1.063 371 E CB -1.011 28.690 29.700 0.001 0.000 0.970 371 E HN 0.663 nan 8.360 nan 0.000 0.513 372 S N -0.131 115.566 115.700 -0.006 0.000 2.562 372 S HA 0.481 4.940 4.470 -0.019 0.000 0.275 372 S C 0.113 174.713 174.600 -0.001 0.000 1.281 372 S CA -0.877 57.321 58.200 -0.003 0.000 1.045 372 S CB 1.289 64.479 63.200 -0.017 0.000 0.962 372 S HN 0.144 nan 8.310 nan 0.000 0.503 373 I N 4.153 124.738 120.570 0.026 0.000 2.336 373 I HA 0.439 4.598 4.170 -0.019 0.000 0.292 373 I C -1.859 174.294 176.117 0.060 0.000 0.991 373 I CA -2.175 59.158 61.300 0.054 0.000 1.227 373 I CB 1.048 39.094 38.000 0.077 0.000 1.366 373 I HN 0.574 nan 8.210 nan 0.000 0.466 374 P HA 0.295 nan 4.420 nan 0.000 0.279 374 P C -0.532 176.878 177.300 0.183 0.000 1.252 374 P CA -0.295 62.851 63.100 0.076 0.000 0.811 374 P CB 1.441 33.142 31.700 0.001 0.000 1.035 375 D N -0.727 119.764 120.400 0.152 0.000 2.431 375 D HA 0.016 4.645 4.640 -0.019 0.000 0.235 375 D C 0.219 176.699 176.300 0.301 0.000 0.980 375 D CA 0.733 54.859 54.000 0.211 0.000 0.912 375 D CB -0.541 40.335 40.800 0.127 0.000 1.056 375 D HN 0.233 nan 8.370 nan 0.000 0.494 376 T N 0.076 114.717 114.554 0.145 0.000 2.943 376 T HA 0.223 4.561 4.350 -0.019 0.000 0.284 376 T C 0.250 174.824 174.700 -0.210 0.000 1.015 376 T CA -0.690 61.464 62.100 0.090 0.000 1.042 376 T CB 1.510 70.407 68.868 0.048 0.000 1.055 376 T HN -0.060 nan 8.240 nan 0.000 0.500 377 F N 1.930 121.578 119.950 -0.504 0.000 2.126 377 F HA -0.091 4.425 4.527 -0.019 0.000 0.299 377 F C 2.364 177.900 175.800 -0.439 0.000 1.096 377 F CA 1.934 59.442 58.000 -0.820 0.000 1.255 377 F CB -0.031 38.720 39.000 -0.415 0.000 0.997 377 F HN 0.766 nan 8.300 nan 0.000 0.479 378 E N -0.074 119.951 120.200 -0.292 0.000 2.150 378 E HA -0.222 4.116 4.350 -0.019 0.000 0.193 378 E C 1.596 178.017 176.600 -0.298 0.000 0.985 378 E CA 1.591 57.806 56.400 -0.307 0.000 0.814 378 E CB -0.363 29.265 29.700 -0.120 0.000 0.752 378 E HN 0.421 nan 8.360 nan 0.000 0.466 379 D N 0.841 121.103 120.400 -0.230 0.000 2.097 379 D HA -0.119 4.509 4.640 -0.019 0.000 0.195 379 D C 1.923 178.079 176.300 -0.239 0.000 0.989 379 D CA 1.617 55.513 54.000 -0.174 0.000 0.827 379 D CB -0.404 40.342 40.800 -0.089 0.000 0.966 379 D HN 0.316 nan 8.370 nan 0.000 0.456 380 A N 0.868 123.487 122.820 -0.336 0.000 1.940 380 A HA -0.148 4.160 4.320 -0.019 0.000 0.219 380 A C 2.562 179.892 177.584 -0.424 0.000 1.176 380 A CA 1.165 52.985 52.037 -0.361 0.000 0.631 380 A CB -0.814 17.914 19.000 -0.452 0.000 0.814 380 A HN 0.133 nan 8.150 nan 0.000 0.446 381 V N 1.266 120.849 119.914 -0.552 0.000 2.278 381 V HA -0.360 3.748 4.120 -0.019 0.000 0.251 381 V C 2.354 178.257 176.094 -0.319 0.000 1.062 381 V CA 2.359 64.357 62.300 -0.504 0.000 1.038 381 V CB -0.937 30.572 31.823 -0.524 0.000 0.646 381 V HN 0.644 nan 8.190 nan 0.000 0.447 382 N N 0.250 118.794 118.700 -0.260 0.000 2.085 382 N HA -0.047 4.681 4.740 -0.019 0.000 0.191 382 N C 1.889 177.289 175.510 -0.184 0.000 1.058 382 N CA 1.710 54.648 53.050 -0.187 0.000 0.849 382 N CB -0.545 37.854 38.487 -0.147 0.000 1.038 382 N HN 0.344 nan 8.380 nan 0.000 0.434 383 I N 1.064 121.524 120.570 -0.183 0.000 2.210 383 I HA -0.303 3.855 4.170 -0.019 0.000 0.249 383 I C 1.779 177.761 176.117 -0.225 0.000 1.047 383 I CA 1.490 62.681 61.300 -0.182 0.000 1.323 383 I CB -0.454 37.435 38.000 -0.184 0.000 1.017 383 I HN 0.128 nan 8.210 nan 0.000 0.427 384 L N -0.337 120.713 121.223 -0.289 0.000 2.221 384 L HA 0.050 4.379 4.340 -0.019 0.000 0.202 384 L C 1.141 177.887 176.870 -0.206 0.000 1.074 384 L CA 0.989 55.628 54.840 -0.336 0.000 0.795 384 L CB -0.913 40.849 42.059 -0.495 0.000 0.960 384 L HN 0.224 nan 8.230 nan 0.000 0.458 385 K N -0.865 119.425 120.400 -0.183 0.000 3.200 385 K HA -0.106 4.202 4.320 -0.019 0.000 0.272 385 K C -2.257 174.292 176.600 -0.086 0.000 1.150 385 K CA 0.138 56.350 56.287 -0.124 0.000 0.801 385 K CB -1.383 31.063 32.500 -0.090 0.000 1.269 385 K HN 0.235 nan 8.250 nan 0.000 0.500 386 P HA -0.086 nan 4.420 nan 0.000 0.271 386 P C 0.441 177.735 177.300 -0.010 0.000 1.233 386 P CA 0.363 63.441 63.100 -0.036 0.000 0.795 386 P CB 1.271 32.940 31.700 -0.052 0.000 0.936 387 S N -0.946 114.773 115.700 0.031 0.000 2.545 387 S HA 0.075 4.533 4.470 -0.019 0.000 0.232 387 S C 0.369 174.996 174.600 0.045 0.000 1.070 387 S CA 0.443 58.680 58.200 0.061 0.000 0.923 387 S CB -0.272 63.018 63.200 0.150 0.000 0.806 387 S HN 0.599 nan 8.310 nan 0.000 0.506 388 T N 2.183 116.746 114.554 0.015 0.000 2.824 388 T HA 0.672 5.011 4.350 -0.019 0.000 0.282 388 T C -1.321 173.400 174.700 0.034 0.000 0.993 388 T CA -0.450 61.653 62.100 0.005 0.000 0.967 388 T CB 1.695 70.503 68.868 -0.100 0.000 0.960 388 T HN 0.169 nan 8.240 nan 0.000 0.441 389 I N 3.738 124.389 120.570 0.135 0.000 2.389 389 I HA 0.480 4.638 4.170 -0.019 0.000 0.288 389 I C -1.229 175.167 176.117 0.466 0.000 0.999 389 I CA -1.927 59.521 61.300 0.245 0.000 1.129 389 I CB 0.975 39.059 38.000 0.140 0.000 1.288 389 I HN 0.588 nan 8.210 nan 0.000 0.444 390 I N 7.214 128.087 120.570 0.506 0.000 2.355 390 I HA 0.416 4.574 4.170 -0.019 0.000 0.288 390 I C 0.689 177.147 176.117 0.569 0.000 0.999 390 I CA -0.513 61.129 61.300 0.570 0.000 1.163 390 I CB 1.159 39.538 38.000 0.630 0.000 1.316 390 I HN 0.678 nan 8.210 nan 0.000 0.454 391 G N 5.812 114.790 108.800 0.296 0.000 2.571 391 G HA2 0.468 4.417 3.960 -0.019 0.000 0.327 391 G HA3 0.468 4.417 3.960 -0.019 0.000 0.327 391 G C -0.480 174.351 174.900 -0.115 0.000 1.008 391 G CA -0.215 44.743 45.100 -0.236 0.000 1.136 391 G HN 0.389 nan 8.290 nan 0.000 0.444 392 V N 2.139 122.034 119.914 -0.031 0.000 2.454 392 V HA 0.547 4.655 4.120 -0.019 0.000 0.267 392 V C 0.465 176.520 176.094 -0.065 0.000 0.993 392 V CA 0.217 62.484 62.300 -0.054 0.000 0.836 392 V CB 0.750 32.533 31.823 -0.067 0.000 1.055 392 V HN 0.883 nan 8.190 nan 0.000 0.452 393 A N 2.235 125.007 122.820 -0.079 0.000 2.480 393 A HA 0.597 4.905 4.320 -0.019 0.000 0.191 393 A C 1.431 178.976 177.584 -0.064 0.000 1.503 393 A CA 0.516 52.515 52.037 -0.063 0.000 1.110 393 A CB 0.276 19.242 19.000 -0.057 0.000 1.401 393 A HN 1.744 nan 8.150 nan 0.000 0.533 394 G N -0.178 108.577 108.800 -0.075 0.000 2.350 394 G HA2 0.122 4.070 3.960 -0.019 0.000 0.298 394 G HA3 0.122 4.070 3.960 -0.019 0.000 0.298 394 G C 0.581 175.449 174.900 -0.053 0.000 1.037 394 G CA 0.535 45.598 45.100 -0.062 0.000 1.074 394 G HN 1.756 nan 8.290 nan 0.000 0.511 395 A N -0.246 122.539 122.820 -0.058 0.000 2.610 395 A HA 0.789 5.097 4.320 -0.019 0.000 0.291 395 A C 1.769 179.335 177.584 -0.029 0.000 1.116 395 A CA 1.215 53.228 52.037 -0.041 0.000 0.963 395 A CB -0.031 18.947 19.000 -0.037 0.000 1.220 395 A HN 2.650 nan 8.150 nan 0.000 0.530 396 G N 0.174 108.955 108.800 -0.032 0.000 2.698 396 G HA2 -0.185 3.764 3.960 -0.019 0.000 0.233 396 G HA3 -0.185 3.764 3.960 -0.019 0.000 0.233 396 G C -0.344 174.551 174.900 -0.009 0.000 1.352 396 G CA -0.486 44.608 45.100 -0.011 0.000 0.879 396 G HN 0.576 nan 8.290 nan 0.000 0.567 397 R N 0.027 120.540 120.500 0.023 0.000 2.808 397 R HA 0.345 4.673 4.340 -0.019 0.000 0.248 397 R C 1.086 177.433 176.300 0.078 0.000 1.539 397 R CA 0.126 56.256 56.100 0.050 0.000 1.071 397 R CB -0.538 29.796 30.300 0.056 0.000 1.172 397 R HN 0.364 nan 8.270 nan 0.000 0.579 398 L N 0.547 121.830 121.223 0.099 0.000 2.731 398 L HA 0.231 4.559 4.340 -0.019 0.000 0.240 398 L C 0.392 177.454 176.870 0.320 0.000 1.120 398 L CA 0.349 55.279 54.840 0.151 0.000 0.913 398 L CB 0.018 42.129 42.059 0.086 0.000 1.213 398 L HN 0.469 nan 8.230 nan 0.000 0.515 399 F N 1.419 121.393 119.950 0.040 0.000 2.666 399 F HA 0.071 4.587 4.527 -0.019 0.000 0.362 399 F C 1.330 177.168 175.800 0.063 0.000 1.190 399 F CA -0.693 57.362 58.000 0.092 0.000 1.328 399 F CB -0.059 38.990 39.000 0.081 0.000 1.682 399 F HN -0.021 nan 8.300 nan 0.000 0.623 400 T N 0.393 115.061 114.554 0.189 0.000 2.939 400 T HA -0.072 4.266 4.350 -0.019 0.000 0.312 400 T C -1.371 173.354 174.700 0.040 0.000 1.064 400 T CA -1.107 61.049 62.100 0.094 0.000 1.136 400 T CB 1.057 69.968 68.868 0.072 0.000 1.035 400 T HN 0.157 nan 8.240 nan 0.000 0.538 401 P HA -0.106 nan 4.420 nan 0.000 0.217 401 P C 0.822 178.111 177.300 -0.020 0.000 1.148 401 P CA 1.462 64.558 63.100 -0.007 0.000 0.834 401 P CB 0.009 31.705 31.700 -0.006 0.000 0.783 402 D N -0.974 119.418 120.400 -0.014 0.000 2.081 402 D HA -0.128 4.500 4.640 -0.019 0.000 0.194 402 D C 2.056 178.324 176.300 -0.054 0.000 0.986 402 D CA 0.824 54.806 54.000 -0.030 0.000 0.837 402 D CB -1.305 39.481 40.800 -0.024 0.000 0.985 402 D HN -0.160 nan 8.370 nan 0.000 0.448 403 V N 0.625 120.508 119.914 -0.052 0.000 2.363 403 V HA -0.304 3.805 4.120 -0.019 0.000 0.254 403 V C 2.150 178.161 176.094 -0.139 0.000 1.074 403 V CA 1.526 63.763 62.300 -0.105 0.000 1.069 403 V CB -0.422 31.375 31.823 -0.044 0.000 0.659 403 V HN 0.224 nan 8.190 nan 0.000 0.455 404 I N -0.068 120.446 120.570 -0.092 0.000 2.110 404 I HA -0.269 3.889 4.170 -0.019 0.000 0.236 404 I C 2.709 178.777 176.117 -0.081 0.000 1.068 404 I CA 2.168 63.413 61.300 -0.092 0.000 1.333 404 I CB -0.722 37.239 38.000 -0.065 0.000 1.054 404 I HN 0.359 nan 8.210 nan 0.000 0.402 405 R N 2.169 122.632 120.500 -0.061 0.000 2.133 405 R HA -0.132 4.196 4.340 -0.019 0.000 0.247 405 R C 1.336 177.600 176.300 -0.060 0.000 1.151 405 R CA 1.266 57.336 56.100 -0.050 0.000 0.971 405 R CB -0.773 29.504 30.300 -0.039 0.000 0.866 405 R HN 0.309 nan 8.270 nan 0.000 0.447 409 S N 0.759 116.440 115.700 -0.032 0.000 2.317 409 S HA -0.029 4.430 4.470 -0.019 0.000 0.212 409 S C 1.829 176.412 174.600 -0.029 0.000 1.030 409 S CA 1.492 59.675 58.200 -0.029 0.000 0.970 409 S CB -0.668 62.510 63.200 -0.037 0.000 0.928 409 S HN 0.633 nan 8.310 nan 0.000 0.451 410 I N 2.435 122.979 120.570 -0.042 0.000 2.597 410 I HA -0.094 4.064 4.170 -0.019 0.000 0.262 410 I C 0.247 176.348 176.117 -0.027 0.000 1.194 410 I CA 0.835 62.110 61.300 -0.042 0.000 1.437 410 I CB -0.695 37.268 38.000 -0.062 0.000 1.096 410 I HN 0.275 nan 8.210 nan 0.000 0.451 411 N N 0.863 119.552 118.700 -0.019 0.000 2.352 411 N HA 0.140 4.868 4.740 -0.019 0.000 0.291 411 N C 0.174 175.689 175.510 0.008 0.000 1.040 411 N CA -0.438 52.611 53.050 -0.001 0.000 0.864 411 N CB 2.049 40.539 38.487 0.006 0.000 1.440 411 N HN -0.067 nan 8.380 nan 0.000 0.483 412 E N 1.047 121.254 120.200 0.013 0.000 2.478 412 E HA 0.033 4.371 4.350 -0.019 0.000 0.198 412 E C -0.257 176.361 176.600 0.030 0.000 1.046 412 E CA 0.832 57.243 56.400 0.018 0.000 0.870 412 E CB 0.262 29.971 29.700 0.015 0.000 0.818 412 E HN 0.331 nan 8.360 nan 0.000 0.527 413 R N 0.383 120.905 120.500 0.037 0.000 2.672 413 R HA 0.164 4.492 4.340 -0.019 0.000 0.228 413 R C -2.730 173.608 176.300 0.064 0.000 1.501 413 R CA -1.256 54.876 56.100 0.053 0.000 1.514 413 R CB 0.984 31.316 30.300 0.052 0.000 1.489 413 R HN 0.067 nan 8.270 nan 0.000 0.747 414 P HA 0.110 nan 4.420 nan 0.000 0.271 414 P C -0.036 177.327 177.300 0.105 0.000 1.218 414 P CA -0.112 63.024 63.100 0.060 0.000 0.780 414 P CB 1.188 32.904 31.700 0.027 0.000 0.901 415 V N 3.723 123.718 119.914 0.135 0.000 2.384 415 V HA 0.429 4.537 4.120 -0.019 0.000 0.287 415 V C 0.427 176.716 176.094 0.325 0.000 1.020 415 V CA -0.710 61.736 62.300 0.242 0.000 0.850 415 V CB 1.136 33.091 31.823 0.220 0.000 0.987 415 V HN 0.418 nan 8.190 nan 0.000 0.436 416 I N 1.241 122.069 120.570 0.431 0.000 2.465 416 I HA 0.675 4.833 4.170 -0.019 0.000 0.291 416 I C -1.738 174.787 176.117 0.680 0.000 1.014 416 I CA -0.780 60.844 61.300 0.541 0.000 1.093 416 I CB 1.716 39.956 38.000 0.400 0.000 1.267 416 I HN 0.407 nan 8.210 nan 0.000 0.431 417 F N 4.776 124.976 119.950 0.418 0.000 2.500 417 F HA 0.671 5.186 4.527 -0.020 0.000 0.349 417 F C 0.326 176.233 175.800 0.179 0.000 1.127 417 F CA -0.780 57.355 58.000 0.226 0.000 0.998 417 F CB 2.082 41.188 39.000 0.176 0.000 1.237 417 F HN 0.708 nan 8.300 nan 0.000 0.439 418 A N 5.064 127.991 122.820 0.178 0.000 2.540 418 A HA 0.564 4.872 4.320 -0.019 0.000 0.340 418 A C 0.291 177.902 177.584 0.045 0.000 1.424 418 A CA -0.374 51.675 52.037 0.021 0.000 0.940 418 A CB -0.057 19.026 19.000 0.137 0.000 1.149 418 A HN 0.642 nan 8.150 nan 0.000 0.505 419 L N 0.947 122.188 121.223 0.031 0.000 2.585 419 L HA 0.159 4.487 4.340 -0.019 0.000 0.226 419 L C 1.023 177.896 176.870 0.006 0.000 1.113 419 L CA 0.380 55.243 54.840 0.039 0.000 0.876 419 L CB -1.892 40.213 42.059 0.076 0.000 1.072 419 L HN 0.461 nan 8.230 nan 0.000 0.468 420 S N 1.966 117.650 115.700 -0.026 0.000 2.558 420 S HA 0.153 4.611 4.470 -0.019 0.000 0.287 420 S C 0.441 175.030 174.600 -0.018 0.000 1.321 420 S CA 0.219 58.397 58.200 -0.038 0.000 1.048 420 S CB 0.306 63.466 63.200 -0.067 0.000 0.844 420 S HN 0.396 nan 8.310 nan 0.000 0.512 421 N N 1.869 120.550 118.700 -0.031 0.000 2.357 421 N HA 0.532 5.260 4.740 -0.019 0.000 0.284 421 N C -2.676 172.808 175.510 -0.044 0.000 1.236 421 N CA -1.308 51.719 53.050 -0.038 0.000 0.774 421 N CB 1.152 39.611 38.487 -0.047 0.000 1.534 421 N HN 0.271 nan 8.380 nan 0.000 0.478 422 P HA 0.175 nan 4.420 nan 0.000 0.312 422 P C 0.615 177.887 177.300 -0.047 0.000 1.307 422 P CA -0.000 63.065 63.100 -0.058 0.000 0.738 422 P CB 0.031 31.693 31.700 -0.063 0.000 1.422 423 T N -0.762 113.746 114.554 -0.077 0.000 2.848 423 T HA -0.171 4.168 4.350 -0.019 0.000 0.269 423 T C 1.733 176.444 174.700 0.017 0.000 1.081 423 T CA 1.949 64.004 62.100 -0.075 0.000 1.125 423 T CB -0.777 67.998 68.868 -0.155 0.000 0.848 423 T HN 0.479 nan 8.240 nan 0.000 0.503 424 A N 1.462 124.283 122.820 0.001 0.000 1.843 424 A HA -0.048 4.260 4.320 -0.019 0.000 0.213 424 A C 2.312 179.907 177.584 0.018 0.000 1.202 424 A CA 0.737 52.784 52.037 0.016 0.000 0.607 424 A CB -0.413 18.586 19.000 -0.001 0.000 0.847 424 A HN 0.314 nan 8.150 nan 0.000 0.445 425 Q N 0.538 120.336 119.800 -0.002 0.000 2.443 425 Q HA 0.052 4.380 4.340 -0.019 0.000 0.213 425 Q C 1.100 177.091 176.000 -0.014 0.000 0.982 425 Q CA 0.672 56.466 55.803 -0.014 0.000 0.894 425 Q CB -1.475 27.246 28.738 -0.029 0.000 0.947 425 Q HN 0.597 nan 8.270 nan 0.000 0.480 426 A N 1.602 124.436 122.820 0.024 0.000 2.603 426 A HA -0.088 4.220 4.320 -0.019 0.000 0.235 426 A C 0.911 178.489 177.584 -0.010 0.000 1.035 426 A CA 0.144 52.214 52.037 0.056 0.000 0.755 426 A CB 0.241 19.368 19.000 0.212 0.000 0.954 426 A HN 0.112 nan 8.150 nan 0.000 0.511 427 E N 0.055 120.172 120.200 -0.137 0.000 2.333 427 E HA 0.014 4.352 4.350 -0.019 0.000 0.198 427 E C 0.827 177.386 176.600 -0.068 0.000 1.007 427 E CA 1.415 57.624 56.400 -0.319 0.000 0.845 427 E CB -0.273 28.756 29.700 -1.119 0.000 0.766 427 E HN 0.930 nan 8.360 nan 0.000 0.507 428 C N -3.241 116.075 119.300 0.027 0.000 3.158 428 C HA 0.675 5.123 4.460 -0.019 0.000 0.354 428 C C -1.001 173.968 174.990 -0.035 0.000 2.958 428 C CA -0.031 59.010 59.018 0.038 0.000 1.154 428 C CB 1.143 28.927 27.740 0.073 0.000 3.290 428 C HN 0.246 nan 8.230 nan 0.000 0.400 429 T N -1.379 112.994 114.554 -0.301 0.000 2.889 429 T HA 0.679 5.017 4.350 -0.019 0.000 0.315 429 T C 0.768 174.878 174.700 -0.982 0.000 1.291 429 T CA 0.673 62.361 62.100 -0.688 0.000 1.028 429 T CB 1.250 69.930 68.868 -0.313 0.000 1.235 429 T HN 2.404 nan 8.240 nan 0.000 0.491 430 A N 1.544 123.611 122.820 -1.255 0.000 1.903 430 A HA -0.119 4.189 4.320 -0.019 0.000 0.219 430 A C 2.072 179.368 177.584 -0.480 0.000 1.191 430 A CA 2.678 54.145 52.037 -0.950 0.000 0.638 430 A CB -1.422 17.480 19.000 -0.163 0.000 0.823 430 A HN 1.115 nan 8.150 nan 0.000 0.451 431 E N 0.606 120.652 120.200 -0.257 0.000 2.019 431 E HA -0.285 4.053 4.350 -0.019 0.000 0.208 431 E C 1.833 178.344 176.600 -0.148 0.000 1.030 431 E CA 2.074 58.412 56.400 -0.104 0.000 0.856 431 E CB -0.499 29.162 29.700 -0.065 0.000 0.781 431 E HN 0.756 nan 8.360 nan 0.000 0.471 432 E N 0.052 120.145 120.200 -0.178 0.000 2.444 432 E HA -0.251 4.087 4.350 -0.019 0.000 0.204 432 E C 1.577 178.053 176.600 -0.206 0.000 1.049 432 E CA 0.869 57.180 56.400 -0.150 0.000 0.872 432 E CB -0.195 29.433 29.700 -0.121 0.000 0.791 432 E HN 0.365 nan 8.360 nan 0.000 0.548 433 A N 1.041 123.641 122.820 -0.366 0.000 1.982 433 A HA 0.080 4.388 4.320 -0.019 0.000 0.217 433 A C 1.834 179.249 177.584 -0.281 0.000 1.457 433 A CA 0.307 52.069 52.037 -0.458 0.000 0.654 433 A CB -0.890 17.507 19.000 -1.005 0.000 1.150 433 A HN 0.247 nan 8.150 nan 0.000 0.509 434 Y N 1.589 121.810 120.300 -0.132 0.000 2.114 434 Y HA -0.289 4.249 4.550 -0.020 0.000 0.282 434 Y C 3.260 179.176 175.900 0.026 0.000 1.165 434 Y CA 2.153 60.271 58.100 0.029 0.000 1.148 434 Y CB -0.533 38.007 38.460 0.133 0.000 0.972 434 Y HN 0.539 nan 8.280 nan 0.000 0.504 435 T N -1.502 113.129 114.554 0.129 0.000 2.737 435 T HA -0.179 4.159 4.350 -0.019 0.000 0.265 435 T C 1.438 176.158 174.700 0.033 0.000 1.038 435 T CA 1.108 63.243 62.100 0.058 0.000 1.144 435 T CB -0.765 68.109 68.868 0.010 0.000 0.866 435 T HN 0.100 nan 8.240 nan 0.000 0.434 436 L N 2.677 123.898 121.223 -0.003 0.000 2.711 436 L HA 0.225 4.554 4.340 -0.019 0.000 0.242 436 L C 1.911 178.779 176.870 -0.002 0.000 1.153 436 L CA 1.230 56.061 54.840 -0.015 0.000 0.898 436 L CB -0.715 41.319 42.059 -0.043 0.000 1.044 436 L HN 0.734 nan 8.230 nan 0.000 0.437 437 T N -7.079 107.495 114.554 0.034 0.000 3.130 437 T HA 0.149 4.487 4.350 -0.019 0.000 0.288 437 T C 0.641 175.399 174.700 0.097 0.000 0.936 437 T CA -0.020 62.112 62.100 0.053 0.000 0.897 437 T CB 0.358 69.256 68.868 0.051 0.000 1.178 437 T HN 0.135 nan 8.240 nan 0.000 0.543 438 E N 0.961 121.225 120.200 0.108 0.000 3.870 438 E HA -0.245 4.094 4.350 -0.019 0.000 0.329 438 E C 1.170 177.899 176.600 0.215 0.000 0.702 438 E CA 1.477 57.949 56.400 0.121 0.000 1.174 438 E CB -2.072 27.679 29.700 0.085 0.000 1.619 438 E HN 1.447 nan 8.360 nan 0.000 0.441 439 G N 0.391 109.369 108.800 0.295 0.000 2.135 439 G HA2 -0.303 3.645 3.960 -0.019 0.000 0.183 439 G HA3 -0.303 3.645 3.960 -0.019 0.000 0.183 439 G C 0.424 175.467 174.900 0.240 0.000 1.004 439 G CA 0.260 45.621 45.100 0.436 0.000 0.677 439 G HN 0.219 nan 8.290 nan 0.000 0.512 440 R N 0.151 120.757 120.500 0.175 0.000 2.480 440 R HA 0.380 4.708 4.340 -0.019 0.000 0.277 440 R C 0.920 177.285 176.300 0.107 0.000 1.008 440 R CA 0.600 56.765 56.100 0.108 0.000 1.090 440 R CB -0.509 29.836 30.300 0.074 0.000 1.234 440 R HN 0.736 nan 8.270 nan 0.000 0.549 441 C N -1.075 118.318 119.300 0.156 0.000 2.507 441 C HA 0.633 5.081 4.460 -0.019 0.000 0.319 441 C C -0.456 174.640 174.990 0.176 0.000 1.208 441 C CA -1.489 57.596 59.018 0.112 0.000 1.619 441 C CB 0.772 28.514 27.740 0.003 0.000 2.230 441 C HN 0.129 nan 8.230 nan 0.000 0.492 442 L N 4.006 125.323 121.223 0.157 0.000 2.297 442 L HA 0.461 4.789 4.340 -0.019 0.000 0.277 442 L C -0.228 176.733 176.870 0.150 0.000 1.040 442 L CA 0.084 55.032 54.840 0.181 0.000 0.867 442 L CB 0.127 42.286 42.059 0.167 0.000 1.244 442 L HN 0.761 nan 8.230 nan 0.000 0.433 443 F N 3.047 122.908 119.950 -0.148 0.000 2.421 443 F HA 0.850 5.366 4.527 -0.019 0.000 0.337 443 F C -0.085 175.493 175.800 -0.369 0.000 1.105 443 F CA -0.669 57.136 58.000 -0.326 0.000 1.049 443 F CB 1.173 39.843 39.000 -0.550 0.000 1.139 443 F HN 0.425 nan 8.300 nan 0.000 0.479 444 A N 3.611 125.452 122.820 -1.631 0.000 2.449 444 A HA 0.763 5.071 4.320 -0.019 0.000 0.302 444 A C -1.322 175.445 177.584 -1.361 0.000 1.048 444 A CA -0.367 50.826 52.037 -1.406 0.000 0.708 444 A CB 1.255 19.386 19.000 -1.448 0.000 1.274 444 A HN 0.967 nan 8.150 nan 0.000 0.410 445 S N 0.266 115.531 115.700 -0.726 0.000 2.570 445 S HA 0.660 5.119 4.470 -0.019 0.000 0.286 445 S C 0.510 175.082 174.600 -0.047 0.000 1.099 445 S CA -0.093 57.945 58.200 -0.271 0.000 0.913 445 S CB 1.726 65.007 63.200 0.136 0.000 1.085 445 S HN 1.575 nan 8.310 nan 0.000 0.480 446 G N 0.693 109.500 108.800 0.012 0.000 3.181 446 G HA2 0.393 4.341 3.960 -0.019 0.000 0.219 446 G HA3 0.393 4.341 3.960 -0.019 0.000 0.219 446 G C -0.003 174.887 174.900 -0.016 0.000 1.182 446 G CA -0.193 44.903 45.100 -0.007 0.000 0.791 446 G HN 0.889 nan 8.290 nan 0.000 0.537 447 S N 0.546 116.253 115.700 0.011 0.000 2.536 447 S HA 0.626 5.084 4.470 -0.019 0.000 0.287 447 S C -3.174 171.313 174.600 -0.189 0.000 1.101 447 S CA -1.685 56.453 58.200 -0.104 0.000 0.950 447 S CB 2.848 65.963 63.200 -0.140 0.000 1.056 447 S HN -0.008 nan 8.310 nan 0.000 0.481 448 P HA 0.274 nan 4.420 nan 0.000 0.263 448 P C -1.344 175.720 177.300 -0.393 0.000 1.195 448 P CA 0.182 63.168 63.100 -0.190 0.000 0.762 448 P CB -0.236 31.385 31.700 -0.131 0.000 0.799 449 F N 1.680 121.699 119.950 0.116 0.000 2.557 449 F HA 0.437 4.953 4.527 -0.019 0.000 0.316 449 F C 1.032 176.920 175.800 0.147 0.000 1.141 449 F CA -0.670 57.419 58.000 0.149 0.000 0.922 449 F CB 2.196 41.340 39.000 0.240 0.000 1.194 449 F HN 0.278 nan 8.300 nan 0.000 0.443 450 G N 2.973 111.966 108.800 0.321 0.000 2.507 450 G HA2 0.517 4.465 3.960 -0.019 0.000 0.271 450 G HA3 0.517 4.465 3.960 -0.019 0.000 0.271 450 G C -2.677 172.357 174.900 0.223 0.000 1.189 450 G CA -1.412 43.819 45.100 0.217 0.000 0.859 450 G HN 0.272 nan 8.290 nan 0.000 0.542 451 P HA 0.129 nan 4.420 nan 0.000 0.271 451 P C -0.450 176.901 177.300 0.086 0.000 1.228 451 P CA -0.200 62.980 63.100 0.132 0.000 0.797 451 P CB 0.555 32.308 31.700 0.088 0.000 0.914 452 V N 1.393 121.313 119.914 0.009 0.000 2.445 452 V HA 0.187 4.296 4.120 -0.019 0.000 0.283 452 V C 0.039 175.991 176.094 -0.237 0.000 1.014 452 V CA -0.678 61.587 62.300 -0.057 0.000 0.852 452 V CB 1.209 33.047 31.823 0.025 0.000 1.021 452 V HN 0.404 nan 8.190 nan 0.000 0.435 453 K N 4.965 125.256 120.400 -0.183 0.000 2.316 453 K HA 0.453 4.762 4.320 -0.019 0.000 0.289 453 K C -0.505 175.975 176.600 -0.200 0.000 1.070 453 K CA -0.319 55.823 56.287 -0.242 0.000 0.928 453 K CB 0.993 33.405 32.500 -0.147 0.000 1.039 453 K HN 0.460 nan 8.250 nan 0.000 0.480 454 L N 2.288 123.353 121.223 -0.262 0.000 2.777 454 L HA 0.219 4.547 4.340 -0.019 0.000 0.195 454 L C 2.392 179.198 176.870 -0.107 0.000 1.190 454 L CA -0.018 54.725 54.840 -0.162 0.000 0.933 454 L CB -0.761 41.197 42.059 -0.168 0.000 1.758 454 L HN 0.751 nan 8.230 nan 0.000 0.515 455 T N -1.894 112.618 114.554 -0.069 0.000 2.737 455 T HA -0.158 4.180 4.350 -0.019 0.000 0.265 455 T C 1.171 175.845 174.700 -0.043 0.000 1.038 455 T CA 1.375 63.448 62.100 -0.045 0.000 1.144 455 T CB -0.720 68.131 68.868 -0.027 0.000 0.866 455 T HN 0.712 nan 8.240 nan 0.000 0.434 456 D N 1.072 121.446 120.400 -0.044 0.000 2.378 456 D HA 0.241 4.870 4.640 -0.019 0.000 0.222 456 D C 1.407 177.679 176.300 -0.046 0.000 0.980 456 D CA 0.690 54.671 54.000 -0.031 0.000 0.907 456 D CB -1.008 39.784 40.800 -0.013 0.000 0.899 456 D HN 0.797 nan 8.370 nan 0.000 0.527 457 G N 0.337 109.089 108.800 -0.080 0.000 2.638 457 G HA2 -0.255 3.693 3.960 -0.019 0.000 0.269 457 G HA3 -0.255 3.693 3.960 -0.019 0.000 0.269 457 G C -0.521 174.303 174.900 -0.128 0.000 1.141 457 G CA -0.717 44.328 45.100 -0.092 0.000 1.081 457 G HN 0.321 nan 8.290 nan 0.000 0.527 458 R N -0.176 120.169 120.500 -0.257 0.000 2.468 458 R HA 0.528 4.856 4.340 -0.019 0.000 0.302 458 R C 0.446 176.324 176.300 -0.703 0.000 1.041 458 R CA -0.529 55.334 56.100 -0.396 0.000 0.899 458 R CB 1.944 31.986 30.300 -0.430 0.000 1.167 458 R HN 0.686 nan 8.270 nan 0.000 0.483 459 V N 1.104 120.827 119.914 -0.318 0.000 2.470 459 V HA 0.499 4.607 4.120 -0.019 0.000 0.276 459 V C -0.446 175.657 176.094 0.014 0.000 1.040 459 V CA -0.254 61.926 62.300 -0.200 0.000 1.008 459 V CB -0.023 31.775 31.823 -0.042 0.000 0.990 459 V HN 0.341 nan 8.190 nan 0.000 0.477 460 F N 2.055 121.925 119.950 -0.133 0.000 2.507 460 F HA 0.569 5.084 4.527 -0.020 0.000 0.325 460 F C 0.676 176.418 175.800 -0.097 0.000 1.116 460 F CA -1.281 56.589 58.000 -0.217 0.000 0.930 460 F CB 2.040 40.690 39.000 -0.584 0.000 1.146 460 F HN 0.432 nan 8.300 nan 0.000 0.447 461 T N 5.621 120.276 114.554 0.169 0.000 3.016 461 T HA 0.266 4.604 4.350 -0.019 0.000 0.335 461 T C -2.553 172.276 174.700 0.215 0.000 1.176 461 T CA -1.352 60.850 62.100 0.171 0.000 0.987 461 T CB 0.257 69.203 68.868 0.130 0.000 1.073 461 T HN 0.157 nan 8.240 nan 0.000 0.547 462 P HA 0.191 nan 4.420 nan 0.000 0.267 462 P C 0.490 177.956 177.300 0.277 0.000 1.205 462 P CA -0.092 63.254 63.100 0.409 0.000 0.765 462 P CB 0.675 32.760 31.700 0.641 0.000 0.828 463 G N 2.774 111.700 108.800 0.209 0.000 2.537 463 G HA2 0.436 4.385 3.960 -0.019 0.000 0.273 463 G HA3 0.436 4.385 3.960 -0.019 0.000 0.273 463 G C -0.609 174.441 174.900 0.251 0.000 1.189 463 G CA -0.472 44.793 45.100 0.274 0.000 0.881 463 G HN 0.655 nan 8.290 nan 0.000 0.535 464 Q N -0.907 119.024 119.800 0.220 0.000 2.348 464 Q HA 0.619 4.947 4.340 -0.019 0.000 0.271 464 Q C -0.144 175.701 176.000 -0.258 0.000 1.067 464 Q CA -0.990 54.831 55.803 0.031 0.000 0.839 464 Q CB 2.002 30.756 28.738 0.027 0.000 1.354 464 Q HN 0.568 nan 8.270 nan 0.000 0.447 465 G N 2.616 111.189 108.800 -0.380 0.000 4.699 465 G HA2 0.085 4.033 3.960 -0.019 0.000 0.308 465 G HA3 0.085 4.033 3.960 -0.019 0.000 0.308 465 G C -0.428 174.311 174.900 -0.267 0.000 1.399 465 G CA -0.480 44.240 45.100 -0.633 0.000 1.221 465 G HN 0.583 nan 8.290 nan 0.000 0.596 466 N N 0.836 119.330 118.700 -0.344 0.000 2.412 466 N HA -0.033 4.695 4.740 -0.019 0.000 0.258 466 N C 1.180 176.521 175.510 -0.281 0.000 1.236 466 N CA -0.169 52.670 53.050 -0.351 0.000 0.882 466 N CB 0.711 38.901 38.487 -0.494 0.000 1.066 466 N HN 0.118 nan 8.380 nan 0.000 0.465 467 N N 1.921 120.606 118.700 -0.025 0.000 2.519 467 N HA -0.132 4.597 4.740 -0.019 0.000 0.186 467 N C 1.496 177.067 175.510 0.103 0.000 1.062 467 N CA 0.226 53.362 53.050 0.145 0.000 0.910 467 N CB -0.058 38.594 38.487 0.276 0.000 0.958 467 N HN 0.385 nan 8.380 nan 0.000 0.445 468 V N 0.024 119.893 119.914 -0.075 0.000 2.982 468 V HA -0.227 3.881 4.120 -0.019 0.000 0.265 468 V C 1.223 177.032 176.094 -0.475 0.000 1.122 468 V CA 1.386 63.479 62.300 -0.345 0.000 1.143 468 V CB -0.602 31.076 31.823 -0.242 0.000 0.726 468 V HN 0.335 nan 8.190 nan 0.000 0.507 469 Y N -1.086 119.100 120.300 -0.191 0.000 2.263 469 Y HA -0.098 4.441 4.550 -0.019 0.000 0.292 469 Y C 2.146 177.928 175.900 -0.198 0.000 1.130 469 Y CA 1.054 59.062 58.100 -0.153 0.000 1.179 469 Y CB 0.077 38.505 38.460 -0.053 0.000 0.998 469 Y HN 0.245 nan 8.280 nan 0.000 0.532 470 I N -0.325 120.234 120.570 -0.018 0.000 2.803 470 I HA -0.178 3.981 4.170 -0.019 0.000 0.227 470 I C 2.402 178.417 176.117 -0.170 0.000 1.053 470 I CA 0.702 61.993 61.300 -0.015 0.000 1.413 470 I CB -1.885 36.219 38.000 0.173 0.000 1.247 470 I HN 0.237 nan 8.210 nan 0.000 0.423 471 F N 1.931 121.904 119.950 0.038 0.000 2.076 471 F HA -0.240 4.275 4.527 -0.020 0.000 0.294 471 F C -0.777 174.832 175.800 -0.318 0.000 1.078 471 F CA 1.568 59.536 58.000 -0.053 0.000 1.247 471 F CB -3.059 35.988 39.000 0.078 0.000 0.984 471 F HN 0.131 nan 8.300 nan 0.000 0.491 472 P HA -0.069 nan 4.420 nan 0.000 0.211 472 P C 2.175 179.294 177.300 -0.301 0.000 1.179 472 P CA 2.504 65.274 63.100 -0.551 0.000 0.910 472 P CB -0.635 30.755 31.700 -0.518 0.000 0.785 473 G N -0.406 108.249 108.800 -0.241 0.000 2.469 473 G HA2 -0.267 3.681 3.960 -0.019 0.000 0.219 473 G HA3 -0.267 3.681 3.960 -0.019 0.000 0.219 473 G C 1.651 176.468 174.900 -0.137 0.000 1.150 473 G CA 1.098 46.111 45.100 -0.144 0.000 0.763 473 G HN 0.175 nan 8.290 nan 0.000 0.561 474 V N 1.421 121.232 119.914 -0.171 0.000 2.307 474 V HA -0.077 4.032 4.120 -0.019 0.000 0.245 474 V C 3.326 179.301 176.094 -0.199 0.000 1.045 474 V CA 1.934 64.111 62.300 -0.205 0.000 1.024 474 V CB -0.963 30.693 31.823 -0.278 0.000 0.651 474 V HN 0.500 nan 8.190 nan 0.000 0.449 475 A N 0.195 122.897 122.820 -0.196 0.000 1.884 475 A HA -0.263 4.045 4.320 -0.019 0.000 0.219 475 A C 2.206 179.756 177.584 -0.056 0.000 1.197 475 A CA 2.339 54.312 52.037 -0.107 0.000 0.637 475 A CB -0.848 18.016 19.000 -0.227 0.000 0.827 475 A HN 0.399 nan 8.150 nan 0.000 0.450 476 L N -0.271 120.906 121.223 -0.076 0.000 1.991 476 L HA -0.251 4.077 4.340 -0.019 0.000 0.221 476 L C 2.786 179.635 176.870 -0.035 0.000 1.079 476 L CA 2.693 57.508 54.840 -0.040 0.000 0.778 476 L CB -1.515 40.515 42.059 -0.048 0.000 0.893 476 L HN 0.452 nan 8.230 nan 0.000 0.437 477 A N -1.276 121.512 122.820 -0.053 0.000 1.845 477 A HA -0.178 4.131 4.320 -0.019 0.000 0.215 477 A C 2.265 179.812 177.584 -0.061 0.000 1.195 477 A CA 2.358 54.370 52.037 -0.042 0.000 0.616 477 A CB -1.227 17.740 19.000 -0.054 0.000 0.832 477 A HN 0.334 nan 8.150 nan 0.000 0.443 478 V N 0.811 120.667 119.914 -0.097 0.000 2.428 478 V HA -0.327 3.782 4.120 -0.019 0.000 0.255 478 V C 2.353 178.408 176.094 -0.064 0.000 1.080 478 V CA 1.843 64.082 62.300 -0.102 0.000 1.083 478 V CB -0.923 30.824 31.823 -0.127 0.000 0.665 478 V HN 0.481 nan 8.190 nan 0.000 0.461 479 I N 0.129 120.678 120.570 -0.034 0.000 2.055 479 I HA -0.184 3.974 4.170 -0.019 0.000 0.228 479 I C 2.269 178.383 176.117 -0.005 0.000 1.050 479 I CA 1.784 63.074 61.300 -0.016 0.000 1.326 479 I CB -1.287 36.709 38.000 -0.008 0.000 1.077 479 I HN 0.270 nan 8.210 nan 0.000 0.392 480 L N 0.104 121.336 121.223 0.015 0.000 2.556 480 L HA -0.205 4.124 4.340 -0.019 0.000 0.230 480 L C 2.249 179.171 176.870 0.086 0.000 1.163 480 L CA 0.621 55.506 54.840 0.075 0.000 0.819 480 L CB -1.099 41.021 42.059 0.103 0.000 0.939 480 L HN 0.313 nan 8.230 nan 0.000 0.452 481 C N -0.074 119.219 119.300 -0.012 0.000 2.926 481 C HA 0.165 4.613 4.460 -0.019 0.000 0.272 481 C C 1.301 176.253 174.990 -0.063 0.000 1.249 481 C CA -0.216 58.734 59.018 -0.114 0.000 1.691 481 C CB -1.646 25.971 27.740 -0.204 0.000 1.983 481 C HN 0.752 nan 8.230 nan 0.000 0.615 482 N N 0.590 119.273 118.700 -0.028 0.000 2.708 482 N HA -0.150 4.579 4.740 -0.019 0.000 0.249 482 N C -0.328 175.088 175.510 -0.157 0.000 1.097 482 N CA 0.396 53.431 53.050 -0.024 0.000 0.710 482 N CB -1.324 37.213 38.487 0.082 0.000 1.032 482 N HN 0.516 nan 8.380 nan 0.000 0.551 483 T N -0.750 113.688 114.554 -0.192 0.000 2.946 483 T HA 0.276 4.614 4.350 -0.019 0.000 0.311 483 T C 1.749 176.251 174.700 -0.331 0.000 1.063 483 T CA 0.575 62.494 62.100 -0.303 0.000 1.139 483 T CB 1.203 69.958 68.868 -0.189 0.000 0.994 483 T HN 0.573 nan 8.240 nan 0.000 0.547 484 R N 1.165 121.391 120.500 -0.457 0.000 2.237 484 R HA 0.235 4.564 4.340 -0.019 0.000 0.195 484 R C 0.400 176.397 176.300 -0.504 0.000 0.956 484 R CA 0.754 56.622 56.100 -0.387 0.000 1.029 484 R CB -0.496 29.619 30.300 -0.307 0.000 0.972 484 R HN 0.907 nan 8.270 nan 0.000 0.493 485 H N -1.349 117.650 119.070 -0.118 0.000 3.029 485 H HA 0.496 5.041 4.556 -0.019 0.000 0.358 485 H C -0.924 174.393 175.328 -0.018 0.000 1.129 485 H CA -0.769 55.268 56.048 -0.019 0.000 1.230 485 H CB 1.826 31.590 29.762 0.004 0.000 1.827 485 H HN 0.151 nan 8.280 nan 0.000 0.530 486 I N 2.203 122.854 120.570 0.134 0.000 2.322 486 I HA 0.270 4.429 4.170 -0.019 0.000 0.292 486 I C -0.116 176.075 176.117 0.124 0.000 1.060 486 I CA -0.465 60.862 61.300 0.045 0.000 1.309 486 I CB 0.527 38.561 38.000 0.056 0.000 1.415 486 I HN 0.426 nan 8.210 nan 0.000 0.492 487 S N 4.198 119.931 115.700 0.056 0.000 2.585 487 S HA 0.215 4.674 4.470 -0.019 0.000 0.277 487 S C 0.819 175.505 174.600 0.143 0.000 1.241 487 S CA -0.874 57.400 58.200 0.124 0.000 1.041 487 S CB 1.790 65.062 63.200 0.121 0.000 0.987 487 S HN 0.578 nan 8.310 nan 0.000 0.512 488 D N 1.949 122.521 120.400 0.286 0.000 2.178 488 D HA -0.147 4.481 4.640 -0.019 0.000 0.201 488 D C 2.015 178.460 176.300 0.241 0.000 0.980 488 D CA 1.550 55.821 54.000 0.451 0.000 0.842 488 D CB -0.399 40.583 40.800 0.302 0.000 0.948 488 D HN 0.691 nan 8.370 nan 0.000 0.472 489 S N 0.907 116.680 115.700 0.123 0.000 2.440 489 S HA -0.127 4.332 4.470 -0.019 0.000 0.238 489 S C 2.171 176.646 174.600 -0.208 0.000 1.010 489 S CA 0.779 59.001 58.200 0.036 0.000 0.972 489 S CB -0.577 62.722 63.200 0.165 0.000 0.774 489 S HN 0.157 nan 8.310 nan 0.000 0.501 490 V N 0.072 119.840 119.914 -0.243 0.000 2.649 490 V HA 0.058 4.167 4.120 -0.019 0.000 0.248 490 V C 2.059 177.861 176.094 -0.487 0.000 1.054 490 V CA 1.239 63.249 62.300 -0.482 0.000 1.073 490 V CB -1.100 30.417 31.823 -0.510 0.000 0.699 490 V HN 0.461 nan 8.190 nan 0.000 0.463 491 F N -0.109 119.778 119.950 -0.104 0.000 2.163 491 F HA -0.044 4.471 4.527 -0.020 0.000 0.297 491 F C 2.178 177.942 175.800 -0.059 0.000 1.094 491 F CA 1.520 59.485 58.000 -0.059 0.000 1.290 491 F CB -0.371 38.632 39.000 0.005 0.000 1.017 491 F HN 0.054 nan 8.300 nan 0.000 0.483 492 L N 0.537 121.823 121.223 0.105 0.000 2.017 492 L HA -0.239 4.089 4.340 -0.019 0.000 0.208 492 L C 2.537 179.372 176.870 -0.057 0.000 1.073 492 L CA 1.902 56.766 54.840 0.041 0.000 0.745 492 L CB -0.461 41.619 42.059 0.034 0.000 0.894 492 L HN 0.157 nan 8.230 nan 0.000 0.432 493 E N 0.455 120.528 120.200 -0.212 0.000 2.023 493 E HA -0.270 4.068 4.350 -0.019 0.000 0.196 493 E C 2.031 178.523 176.600 -0.181 0.000 1.003 493 E CA 2.017 58.228 56.400 -0.314 0.000 0.809 493 E CB -0.707 28.525 29.700 -0.780 0.000 0.755 493 E HN 0.503 nan 8.360 nan 0.000 0.449 494 A N 1.427 124.136 122.820 -0.185 0.000 1.896 494 A HA -0.253 4.055 4.320 -0.019 0.000 0.220 494 A C 2.605 180.177 177.584 -0.021 0.000 1.206 494 A CA 3.462 55.441 52.037 -0.097 0.000 0.647 494 A CB -1.652 17.300 19.000 -0.081 0.000 0.828 494 A HN 0.585 nan 8.150 nan 0.000 0.455 495 A N -0.599 122.234 122.820 0.022 0.000 1.896 495 A HA -0.313 3.996 4.320 -0.019 0.000 0.220 495 A C 2.092 179.690 177.584 0.024 0.000 1.206 495 A CA 2.606 54.676 52.037 0.055 0.000 0.647 495 A CB -0.638 18.407 19.000 0.074 0.000 0.828 495 A HN 0.568 nan 8.150 nan 0.000 0.455 496 K N -0.471 119.928 120.400 -0.001 0.000 2.009 496 K HA -0.070 4.238 4.320 -0.019 0.000 0.210 496 K C 2.329 178.923 176.600 -0.009 0.000 1.049 496 K CA 1.456 57.740 56.287 -0.005 0.000 0.929 496 K CB -0.557 31.937 32.500 -0.011 0.000 0.714 496 K HN 0.483 nan 8.250 nan 0.000 0.440 497 A N 1.256 124.064 122.820 -0.019 0.000 1.894 497 A HA -0.278 4.030 4.320 -0.019 0.000 0.220 497 A C 2.141 179.715 177.584 -0.017 0.000 1.237 497 A CA 2.167 54.194 52.037 -0.017 0.000 0.660 497 A CB -1.028 17.957 19.000 -0.026 0.000 0.835 497 A HN 0.300 nan 8.150 nan 0.000 0.461 498 L N -0.750 120.464 121.223 -0.014 0.000 1.970 498 L HA -0.128 4.201 4.340 -0.019 0.000 0.212 498 L C 2.532 179.374 176.870 -0.046 0.000 1.071 498 L CA 2.989 57.811 54.840 -0.030 0.000 0.751 498 L CB -1.350 40.707 42.059 -0.003 0.000 0.889 498 L HN 0.428 nan 8.230 nan 0.000 0.432 499 T N -0.223 114.314 114.554 -0.027 0.000 2.597 499 T HA -0.207 4.131 4.350 -0.019 0.000 0.267 499 T C 1.729 176.402 174.700 -0.045 0.000 1.053 499 T CA 2.017 64.088 62.100 -0.048 0.000 1.165 499 T CB -0.571 68.279 68.868 -0.030 0.000 0.863 499 T HN 0.700 nan 8.240 nan 0.000 0.427 500 S N 1.124 116.808 115.700 -0.026 0.000 2.693 500 S HA -0.034 4.425 4.470 -0.019 0.000 0.243 500 S C 1.575 176.162 174.600 -0.022 0.000 0.973 500 S CA 0.392 58.581 58.200 -0.019 0.000 0.969 500 S CB -0.283 62.913 63.200 -0.008 0.000 0.771 500 S HN 0.327 nan 8.310 nan 0.000 0.542 501 Q N -0.086 119.693 119.800 -0.034 0.000 2.391 501 Q HA 0.322 4.651 4.340 -0.019 0.000 0.211 501 Q C 0.630 176.610 176.000 -0.034 0.000 0.908 501 Q CA -0.089 55.695 55.803 -0.033 0.000 0.920 501 Q CB -0.166 28.544 28.738 -0.046 0.000 1.056 501 Q HN 0.422 nan 8.270 nan 0.000 0.523 502 L N 1.557 122.753 121.223 -0.044 0.000 2.473 502 L HA -0.015 4.314 4.340 -0.019 0.000 0.280 502 L C 0.809 177.664 176.870 -0.026 0.000 1.266 502 L CA 1.197 56.012 54.840 -0.043 0.000 0.824 502 L CB -0.121 41.904 42.059 -0.056 0.000 1.091 502 L HN 0.228 nan 8.230 nan 0.000 0.534 503 T N -3.002 111.539 114.554 -0.022 0.000 2.912 503 T HA 0.368 4.706 4.350 -0.019 0.000 0.299 503 T C 0.552 175.243 174.700 -0.015 0.000 1.052 503 T CA -0.470 61.622 62.100 -0.013 0.000 0.996 503 T CB 1.081 69.945 68.868 -0.006 0.000 1.070 503 T HN 0.521 nan 8.240 nan 0.000 0.465 504 D N 1.676 122.069 120.400 -0.012 0.000 2.220 504 D HA -0.175 4.453 4.640 -0.019 0.000 0.198 504 D C 1.436 177.728 176.300 -0.013 0.000 1.001 504 D CA 1.631 55.623 54.000 -0.012 0.000 0.875 504 D CB -0.068 40.727 40.800 -0.008 0.000 0.921 504 D HN 0.742 nan 8.370 nan 0.000 0.454 505 E N 0.579 120.775 120.200 -0.008 0.000 2.072 505 E HA -0.078 4.260 4.350 -0.019 0.000 0.190 505 E C 1.857 178.454 176.600 -0.005 0.000 0.982 505 E CA 0.725 57.123 56.400 -0.004 0.000 0.803 505 E CB -0.167 29.535 29.700 0.003 0.000 0.755 505 E HN 0.354 nan 8.360 nan 0.000 0.453 506 E N -0.005 120.191 120.200 -0.006 0.000 2.204 506 E HA -0.161 4.177 4.350 -0.019 0.000 0.195 506 E C 1.486 178.075 176.600 -0.020 0.000 0.990 506 E CA 0.422 56.819 56.400 -0.005 0.000 0.821 506 E CB 0.101 29.796 29.700 -0.009 0.000 0.750 506 E HN 0.095 nan 8.360 nan 0.000 0.477 507 L N 0.145 121.351 121.223 -0.028 0.000 2.034 507 L HA -0.021 4.307 4.340 -0.019 0.000 0.203 507 L C 2.394 179.230 176.870 -0.057 0.000 1.074 507 L CA 1.680 56.495 54.840 -0.041 0.000 0.748 507 L CB -1.500 40.538 42.059 -0.035 0.000 0.905 507 L HN 0.058 nan 8.230 nan 0.000 0.439 508 A N -1.116 121.676 122.820 -0.046 0.000 2.024 508 A HA -0.220 4.088 4.320 -0.019 0.000 0.220 508 A C 2.149 179.692 177.584 -0.068 0.000 1.164 508 A CA 1.264 53.266 52.037 -0.057 0.000 0.643 508 A CB -0.377 18.607 19.000 -0.027 0.000 0.806 508 A HN 0.550 nan 8.150 nan 0.000 0.451 509 Q N -2.207 117.571 119.800 -0.037 0.000 2.172 509 Q HA 0.095 4.424 4.340 -0.019 0.000 0.200 509 Q C 1.520 177.492 176.000 -0.047 0.000 0.964 509 Q CA 1.089 56.889 55.803 -0.006 0.000 0.855 509 Q CB 0.021 28.773 28.738 0.023 0.000 0.918 509 Q HN 0.910 nan 8.270 nan 0.000 0.444 510 G N 1.197 109.947 108.800 -0.083 0.000 2.255 510 G HA2 -0.210 3.738 3.960 -0.019 0.000 0.196 510 G HA3 -0.210 3.738 3.960 -0.019 0.000 0.196 510 G C -0.087 174.816 174.900 0.005 0.000 0.998 510 G CA -0.133 44.903 45.100 -0.107 0.000 0.656 510 G HN 0.337 nan 8.290 nan 0.000 0.490 511 R N 0.369 120.881 120.500 0.019 0.000 2.390 511 R HA 0.673 5.001 4.340 -0.019 0.000 0.291 511 R C 0.632 176.903 176.300 -0.048 0.000 1.070 511 R CA -0.519 55.602 56.100 0.036 0.000 1.014 511 R CB 0.598 30.943 30.300 0.075 0.000 1.007 511 R HN 0.094 nan 8.270 nan 0.000 0.466 512 L N 1.329 122.462 121.223 -0.149 0.000 2.728 512 L HA 0.345 4.674 4.340 -0.019 0.000 0.238 512 L C -0.583 175.958 176.870 -0.549 0.000 1.143 512 L CA -0.096 54.547 54.840 -0.329 0.000 0.937 512 L CB -0.723 41.094 42.059 -0.403 0.000 1.225 512 L HN 0.595 nan 8.230 nan 0.000 0.507 513 Y N -0.133 120.142 120.300 -0.042 0.000 2.462 513 Y HA 0.578 5.116 4.550 -0.019 0.000 0.346 513 Y C -2.320 173.504 175.900 -0.127 0.000 0.976 513 Y CA -2.648 55.370 58.100 -0.137 0.000 1.044 513 Y CB 1.895 40.316 38.460 -0.065 0.000 1.230 513 Y HN -0.171 nan 8.280 nan 0.000 0.455 514 P HA 0.120 nan 4.420 nan 0.000 0.275 514 P C -2.592 174.747 177.300 0.066 0.000 1.227 514 P CA -1.464 61.618 63.100 -0.030 0.000 0.781 514 P CB 0.037 31.689 31.700 -0.081 0.000 0.906 515 P HA -0.091 nan 4.420 nan 0.000 0.261 515 P C 0.892 178.285 177.300 0.156 0.000 1.165 515 P CA 0.112 63.284 63.100 0.119 0.000 0.759 515 P CB 0.477 32.225 31.700 0.080 0.000 0.772 516 L N 4.250 125.584 121.223 0.184 0.000 2.187 516 L HA -0.229 4.099 4.340 -0.019 0.000 0.213 516 L C 2.512 179.446 176.870 0.107 0.000 1.100 516 L CA 2.213 57.157 54.840 0.174 0.000 0.765 516 L CB -1.241 40.879 42.059 0.101 0.000 0.904 516 L HN 0.495 nan 8.230 nan 0.000 0.437 517 A N 0.565 123.435 122.820 0.083 0.000 1.896 517 A HA -0.271 4.037 4.320 -0.019 0.000 0.220 517 A C 1.433 179.047 177.584 0.050 0.000 1.206 517 A CA 2.233 54.304 52.037 0.057 0.000 0.647 517 A CB -1.030 18.000 19.000 0.049 0.000 0.828 517 A HN 0.690 nan 8.150 nan 0.000 0.455 518 N N -0.302 118.432 118.700 0.057 0.000 2.466 518 N HA 0.230 4.959 4.740 -0.019 0.000 0.251 518 N C 0.427 175.971 175.510 0.057 0.000 1.164 518 N CA 0.025 53.102 53.050 0.045 0.000 0.888 518 N CB -0.323 38.185 38.487 0.034 0.000 1.177 518 N HN 0.441 nan 8.380 nan 0.000 0.498 519 I N 0.061 120.675 120.570 0.072 0.000 2.700 519 I HA -0.261 3.897 4.170 -0.019 0.000 0.261 519 I C 1.830 177.969 176.117 0.036 0.000 1.219 519 I CA 1.231 62.582 61.300 0.084 0.000 1.463 519 I CB 0.062 38.100 38.000 0.063 0.000 1.092 519 I HN 0.242 nan 8.210 nan 0.000 0.452 520 Q N 0.812 120.627 119.800 0.025 0.000 1.889 520 Q HA -0.264 4.064 4.340 -0.019 0.000 0.211 520 Q C 2.059 178.064 176.000 0.009 0.000 0.988 520 Q CA 2.140 57.950 55.803 0.012 0.000 0.861 520 Q CB -0.797 27.949 28.738 0.012 0.000 0.922 520 Q HN 0.718 nan 8.270 nan 0.000 0.425 521 E N 1.079 121.285 120.200 0.011 0.000 2.086 521 E HA -0.207 4.132 4.350 -0.019 0.000 0.200 521 E C 2.140 178.744 176.600 0.007 0.000 1.012 521 E CA 1.972 58.376 56.400 0.007 0.000 0.812 521 E CB -0.635 29.070 29.700 0.008 0.000 0.743 521 E HN 0.114 nan 8.360 nan 0.000 0.453 522 V N 1.573 121.496 119.914 0.016 0.000 2.278 522 V HA -0.335 3.773 4.120 -0.019 0.000 0.251 522 V C 2.586 178.681 176.094 0.003 0.000 1.062 522 V CA 2.348 64.657 62.300 0.014 0.000 1.038 522 V CB -0.684 31.167 31.823 0.046 0.000 0.646 522 V HN 0.343 nan 8.190 nan 0.000 0.447 523 S N -0.704 114.993 115.700 -0.004 0.000 2.377 523 S HA 0.002 4.460 4.470 -0.019 0.000 0.223 523 S C 1.875 176.453 174.600 -0.037 0.000 1.030 523 S CA 1.252 59.428 58.200 -0.040 0.000 0.970 523 S CB -0.279 62.870 63.200 -0.085 0.000 0.830 523 S HN 0.453 nan 8.310 nan 0.000 0.473 524 I N 2.632 123.188 120.570 -0.022 0.000 2.091 524 I HA -0.307 3.852 4.170 -0.019 0.000 0.239 524 I C 2.255 178.369 176.117 -0.006 0.000 1.061 524 I CA 1.364 62.656 61.300 -0.013 0.000 1.317 524 I CB -0.465 37.532 38.000 -0.005 0.000 1.031 524 I HN 0.360 nan 8.210 nan 0.000 0.401 525 N N 0.416 119.114 118.700 -0.002 0.000 2.137 525 N HA -0.214 4.514 4.740 -0.019 0.000 0.190 525 N C 1.891 177.401 175.510 0.000 0.000 1.017 525 N CA 1.398 54.450 53.050 0.004 0.000 0.859 525 N CB -0.153 38.335 38.487 0.002 0.000 1.002 525 N HN 0.370 nan 8.380 nan 0.000 0.428 526 I N 0.934 121.496 120.570 -0.013 0.000 2.353 526 I HA -0.170 3.988 4.170 -0.019 0.000 0.248 526 I C 2.520 178.622 176.117 -0.024 0.000 1.119 526 I CA 0.321 61.608 61.300 -0.022 0.000 1.417 526 I CB -0.342 37.636 38.000 -0.036 0.000 1.078 526 I HN 0.095 nan 8.210 nan 0.000 0.421 527 A N 1.948 124.753 122.820 -0.025 0.000 1.859 527 A HA -0.230 4.078 4.320 -0.019 0.000 0.217 527 A C 2.254 179.848 177.584 0.017 0.000 1.198 527 A CA 1.881 53.907 52.037 -0.019 0.000 0.629 527 A CB -0.988 18.003 19.000 -0.015 0.000 0.830 527 A HN 0.352 nan 8.150 nan 0.000 0.446 528 I N -0.932 119.659 120.570 0.037 0.000 2.044 528 I HA -0.338 3.820 4.170 -0.019 0.000 0.234 528 I C 2.456 178.616 176.117 0.071 0.000 1.031 528 I CA 2.084 63.425 61.300 0.069 0.000 1.305 528 I CB -0.544 37.493 38.000 0.063 0.000 1.026 528 I HN 0.148 nan 8.210 nan 0.000 0.392 529 K N 0.621 121.052 120.400 0.052 0.000 2.173 529 K HA -0.159 4.149 4.320 -0.019 0.000 0.207 529 K C 1.743 178.388 176.600 0.075 0.000 1.046 529 K CA 1.328 57.650 56.287 0.058 0.000 0.929 529 K CB -0.565 31.955 32.500 0.033 0.000 0.720 529 K HN 0.281 nan 8.250 nan 0.000 0.453 530 V N -0.234 119.705 119.914 0.041 0.000 2.379 530 V HA -0.195 3.913 4.120 -0.019 0.000 0.243 530 V C 2.358 178.504 176.094 0.088 0.000 1.035 530 V CA 1.996 64.318 62.300 0.037 0.000 1.035 530 V CB -0.915 30.876 31.823 -0.053 0.000 0.673 530 V HN 0.582 nan 8.190 nan 0.000 0.457 531 T N -0.654 113.931 114.554 0.051 0.000 2.699 531 T HA -0.290 4.048 4.350 -0.019 0.000 0.268 531 T C 1.605 176.352 174.700 0.078 0.000 1.036 531 T CA 2.110 64.222 62.100 0.020 0.000 1.147 531 T CB -0.448 68.448 68.868 0.047 0.000 0.862 531 T HN 0.630 nan 8.240 nan 0.000 0.446 532 E N 0.203 120.494 120.200 0.151 0.000 2.012 532 E HA -0.180 4.159 4.350 -0.019 0.000 0.197 532 E C 1.920 178.623 176.600 0.172 0.000 1.007 532 E CA 1.706 58.221 56.400 0.192 0.000 0.816 532 E CB -0.556 29.231 29.700 0.145 0.000 0.762 532 E HN 0.712 nan 8.360 nan 0.000 0.451 533 Y N 1.723 122.054 120.300 0.050 0.000 2.132 533 Y HA -0.305 4.233 4.550 -0.020 0.000 0.280 533 Y C 2.040 177.963 175.900 0.038 0.000 1.193 533 Y CA 1.625 59.746 58.100 0.034 0.000 1.157 533 Y CB -0.323 38.138 38.460 0.001 0.000 0.966 533 Y HN -0.022 nan 8.280 nan 0.000 0.511 534 L N -1.280 119.976 121.223 0.055 0.000 2.017 534 L HA -0.278 4.051 4.340 -0.019 0.000 0.208 534 L C 2.309 179.156 176.870 -0.038 0.000 1.073 534 L CA 1.870 56.684 54.840 -0.044 0.000 0.745 534 L CB -0.896 41.133 42.059 -0.050 0.000 0.894 534 L HN 0.297 nan 8.230 nan 0.000 0.432 535 Y N -0.529 119.751 120.300 -0.034 0.000 2.070 535 Y HA -0.366 4.173 4.550 -0.019 0.000 0.280 535 Y C 2.668 178.530 175.900 -0.063 0.000 1.148 535 Y CA 0.911 58.996 58.100 -0.024 0.000 1.125 535 Y CB -0.318 38.128 38.460 -0.024 0.000 0.975 535 Y HN 0.202 nan 8.280 nan 0.000 0.492 536 A N 0.299 123.172 122.820 0.088 0.000 1.948 536 A HA -0.256 4.053 4.320 -0.019 0.000 0.220 536 A C 1.744 179.275 177.584 -0.088 0.000 1.177 536 A CA 2.153 54.175 52.037 -0.025 0.000 0.636 536 A CB -0.756 18.211 19.000 -0.055 0.000 0.815 536 A HN 0.581 nan 8.150 nan 0.000 0.449 537 N N -0.544 118.042 118.700 -0.190 0.000 2.398 537 N HA 0.009 4.737 4.740 -0.019 0.000 0.188 537 N C -0.624 174.851 175.510 -0.057 0.000 1.122 537 N CA 0.433 53.367 53.050 -0.193 0.000 0.866 537 N CB 0.198 38.438 38.487 -0.412 0.000 0.970 537 N HN 0.239 nan 8.380 nan 0.000 0.462 541 F N 1.414 121.365 119.950 0.001 0.000 2.698 541 F HA 0.250 4.765 4.527 -0.020 0.000 0.304 541 F C 1.285 177.176 175.800 0.152 0.000 1.108 541 F CA -0.486 57.574 58.000 0.099 0.000 1.263 541 F CB 0.627 39.681 39.000 0.091 0.000 1.013 541 F HN 0.486 nan 8.300 nan 0.000 0.532 542 R N 2.381 123.038 120.500 0.263 0.000 2.196 542 R HA 0.184 4.512 4.340 -0.019 0.000 0.340 542 R C -1.307 175.166 176.300 0.288 0.000 1.043 542 R CA -0.198 56.019 56.100 0.196 0.000 0.883 542 R CB 0.169 30.525 30.300 0.094 0.000 1.078 542 R HN 0.298 nan 8.270 nan 0.000 0.462 543 Y N 2.603 122.993 120.300 0.150 0.000 2.587 543 Y HA 0.773 5.312 4.550 -0.019 0.000 0.337 543 Y C -2.471 173.479 175.900 0.083 0.000 1.065 543 Y CA -3.050 55.117 58.100 0.110 0.000 1.126 543 Y CB 0.303 38.804 38.460 0.069 0.000 1.279 543 Y HN 0.411 nan 8.280 nan 0.000 0.489 544 P HA 0.174 nan 4.420 nan 0.000 0.279 544 P C -1.179 176.165 177.300 0.073 0.000 1.239 544 P CA -0.634 62.602 63.100 0.226 0.000 0.789 544 P CB 0.934 32.729 31.700 0.158 0.000 0.933 545 E N 4.383 124.583 120.200 -0.001 0.000 2.498 545 E HA 0.029 4.368 4.350 -0.019 0.000 0.252 545 E C -1.610 174.807 176.600 -0.304 0.000 1.025 545 E CA -1.421 54.787 56.400 -0.319 0.000 0.938 545 E CB -0.011 29.251 29.700 -0.730 0.000 0.947 545 E HN 0.277 nan 8.360 nan 0.000 0.478 546 P HA -0.079 nan 4.420 nan 0.000 0.278 546 P C 0.101 177.294 177.300 -0.178 0.000 1.270 546 P CA 0.029 63.014 63.100 -0.192 0.000 0.800 546 P CB 0.712 32.284 31.700 -0.214 0.000 1.142 547 E N -0.334 119.814 120.200 -0.086 0.000 2.207 547 E HA -0.053 4.285 4.350 -0.019 0.000 0.197 547 E C -0.199 176.380 176.600 -0.034 0.000 0.914 547 E CA 0.337 56.693 56.400 -0.073 0.000 0.914 547 E CB -0.082 29.593 29.700 -0.042 0.000 0.893 547 E HN 0.383 nan 8.360 nan 0.000 0.479 548 D N 1.152 121.555 120.400 0.006 0.000 2.456 548 D HA 0.100 4.728 4.640 -0.019 0.000 0.219 548 D C 0.514 176.865 176.300 0.085 0.000 1.126 548 D CA -0.161 53.862 54.000 0.038 0.000 0.890 548 D CB 1.044 41.870 40.800 0.043 0.000 1.025 548 D HN -0.184 nan 8.370 nan 0.000 0.511 549 K N 2.671 123.124 120.400 0.089 0.000 2.032 549 K HA -0.050 4.258 4.320 -0.019 0.000 0.209 549 K C 1.929 178.644 176.600 0.192 0.000 1.048 549 K CA 1.428 57.814 56.287 0.165 0.000 0.927 549 K CB -0.659 31.933 32.500 0.154 0.000 0.712 549 K HN 0.477 nan 8.250 nan 0.000 0.441 550 A N 1.695 124.587 122.820 0.120 0.000 1.881 550 A HA -0.350 3.959 4.320 -0.019 0.000 0.219 550 A C 2.186 179.827 177.584 0.094 0.000 1.215 550 A CA 2.535 54.627 52.037 0.091 0.000 0.648 550 A CB -0.716 18.320 19.000 0.060 0.000 0.832 550 A HN 0.350 nan 8.150 nan 0.000 0.455 551 K N -1.903 118.555 120.400 0.096 0.000 2.026 551 K HA -0.231 4.077 4.320 -0.019 0.000 0.208 551 K C 1.941 178.607 176.600 0.109 0.000 1.048 551 K CA 1.966 58.302 56.287 0.083 0.000 0.929 551 K CB -0.512 32.035 32.500 0.078 0.000 0.713 551 K HN 0.501 nan 8.250 nan 0.000 0.439 552 Y N 1.896 122.219 120.300 0.039 0.000 2.030 552 Y HA -0.347 4.192 4.550 -0.019 0.000 0.272 552 Y C 2.109 178.033 175.900 0.041 0.000 1.185 552 Y CA 2.253 60.382 58.100 0.048 0.000 1.120 552 Y CB -0.677 37.829 38.460 0.077 0.000 0.955 552 Y HN -0.107 nan 8.280 nan 0.000 0.495 553 V N 0.594 120.506 119.914 -0.003 0.000 2.270 553 V HA -0.303 3.806 4.120 -0.019 0.000 0.245 553 V C 2.184 178.225 176.094 -0.089 0.000 1.043 553 V CA 2.399 64.640 62.300 -0.099 0.000 1.014 553 V CB -0.723 31.117 31.823 0.028 0.000 0.645 553 V HN 0.339 nan 8.190 nan 0.000 0.447 554 K N -0.065 120.318 120.400 -0.027 0.000 2.286 554 K HA -0.271 4.038 4.320 -0.019 0.000 0.203 554 K C 2.061 178.632 176.600 -0.048 0.000 1.045 554 K CA 1.758 58.029 56.287 -0.025 0.000 0.935 554 K CB -0.155 32.344 32.500 -0.003 0.000 0.737 554 K HN 0.553 nan 8.250 nan 0.000 0.460 555 E N 0.764 120.917 120.200 -0.077 0.000 2.076 555 E HA -0.059 4.280 4.350 -0.019 0.000 0.190 555 E C 0.492 177.021 176.600 -0.118 0.000 0.979 555 E CA 0.566 56.912 56.400 -0.089 0.000 0.807 555 E CB 0.335 29.979 29.700 -0.094 0.000 0.761 555 E HN 0.086 nan 8.360 nan 0.000 0.454 556 R N 0.927 121.314 120.500 -0.188 0.000 4.306 556 R HA 0.128 4.456 4.340 -0.019 0.000 0.266 556 R C -0.971 175.283 176.300 -0.077 0.000 1.624 556 R CA 0.045 56.047 56.100 -0.164 0.000 1.487 556 R CB 0.550 30.673 30.300 -0.294 0.000 1.441 556 R HN 0.008 nan 8.270 nan 0.000 0.750 557 T N -3.415 111.120 114.554 -0.032 0.000 2.841 557 T HA 0.217 4.556 4.350 -0.019 0.000 0.285 557 T C -0.581 174.163 174.700 0.074 0.000 0.991 557 T CA -0.940 61.173 62.100 0.023 0.000 0.966 557 T CB 1.205 70.077 68.868 0.006 0.000 0.962 557 T HN 0.355 nan 8.240 nan 0.000 0.438 558 W N 3.205 124.458 121.300 -0.079 0.000 2.170 558 W HA 0.477 5.123 4.660 -0.022 0.000 0.342 558 W C 0.291 176.763 176.519 -0.078 0.000 1.294 558 W CA -0.163 57.133 57.345 -0.082 0.000 1.246 558 W CB 0.546 29.940 29.460 -0.110 0.000 1.156 558 W HN 0.597 nan 8.180 nan 0.000 0.572 559 R N 1.684 121.697 120.500 -0.812 0.000 2.596 559 R HA 0.326 4.654 4.340 -0.019 0.000 0.267 559 R C 1.079 176.545 176.300 -1.390 0.000 1.026 559 R CA 0.076 55.693 56.100 -0.804 0.000 1.087 559 R CB 1.382 31.349 30.300 -0.554 0.000 1.132 559 R HN 0.578 nan 8.270 nan 0.000 0.531 560 S N -0.757 114.493 115.700 -0.751 0.000 2.527 560 S HA 0.121 4.579 4.470 -0.019 0.000 0.227 560 S C -0.235 174.072 174.600 -0.489 0.000 1.059 560 S CA -0.403 57.437 58.200 -0.600 0.000 0.919 560 S CB -0.139 62.920 63.200 -0.235 0.000 0.805 560 S HN 0.576 nan 8.310 nan 0.000 0.500 561 E N 1.972 121.922 120.200 -0.417 0.000 2.442 561 E HA 0.037 4.375 4.350 -0.019 0.000 0.262 561 E C -0.678 175.753 176.600 -0.280 0.000 1.004 561 E CA -0.075 56.108 56.400 -0.361 0.000 0.928 561 E CB 0.185 29.741 29.700 -0.240 0.000 0.937 561 E HN 0.568 nan 8.360 nan 0.000 0.446 562 Y N 1.001 121.210 120.300 -0.152 0.000 2.607 562 Y HA -0.077 4.462 4.550 -0.018 0.000 0.348 562 Y C 0.923 176.752 175.900 -0.117 0.000 1.261 562 Y CA 0.149 58.169 58.100 -0.133 0.000 1.480 562 Y CB 0.566 38.955 38.460 -0.118 0.000 1.358 562 Y HN 0.451 nan 8.280 nan 0.000 0.630 563 D N -0.611 119.853 120.400 0.107 0.000 2.621 563 D HA 0.333 4.961 4.640 -0.019 0.000 0.255 563 D C -0.819 175.498 176.300 0.029 0.000 1.122 563 D CA -0.589 53.432 54.000 0.035 0.000 1.096 563 D CB 1.566 42.379 40.800 0.021 0.000 1.282 563 D HN 0.352 nan 8.370 nan 0.000 0.619 564 S N -1.033 114.683 115.700 0.027 0.000 2.747 564 S HA 0.615 5.073 4.470 -0.019 0.000 0.300 564 S C 0.264 174.889 174.600 0.042 0.000 1.121 564 S CA -0.544 57.675 58.200 0.030 0.000 0.995 564 S CB 0.405 63.625 63.200 0.033 0.000 1.113 564 S HN 0.384 nan 8.310 nan 0.000 0.547 565 L N 1.070 122.327 121.223 0.056 0.000 3.174 565 L HA 0.443 4.771 4.340 -0.019 0.000 0.283 565 L C 0.055 176.954 176.870 0.049 0.000 1.187 565 L CA -0.248 54.630 54.840 0.062 0.000 1.018 565 L CB -0.064 42.053 42.059 0.098 0.000 1.433 565 L HN 0.391 nan 8.230 nan 0.000 0.593 566 L N 4.177 125.428 121.223 0.046 0.000 2.540 566 L HA 0.119 4.448 4.340 -0.019 0.000 0.276 566 L C -1.251 175.639 176.870 0.032 0.000 1.212 566 L CA -1.062 53.799 54.840 0.035 0.000 0.893 566 L CB 0.474 42.554 42.059 0.035 0.000 1.138 566 L HN -0.036 nan 8.230 nan 0.000 0.491 567 P HA -0.036 nan 4.420 nan 0.000 0.273 567 P C -0.916 176.411 177.300 0.044 0.000 1.258 567 P CA -0.266 62.848 63.100 0.022 0.000 0.802 567 P CB 0.496 32.193 31.700 -0.005 0.000 1.040 568 D N -0.109 120.331 120.400 0.066 0.000 2.493 568 D HA 0.280 4.909 4.640 -0.019 0.000 0.235 568 D C -0.779 175.608 176.300 0.145 0.000 1.117 568 D CA -0.405 53.681 54.000 0.143 0.000 0.930 568 D CB -0.225 40.693 40.800 0.197 0.000 1.010 568 D HN -0.106 nan 8.370 nan 0.000 0.514 569 V N 4.457 124.421 119.914 0.083 0.000 2.567 569 V HA 0.540 4.648 4.120 -0.019 0.000 0.289 569 V C -0.443 175.713 176.094 0.103 0.000 1.049 569 V CA -0.325 61.950 62.300 -0.043 0.000 0.969 569 V CB 0.816 32.614 31.823 -0.043 0.000 0.995 569 V HN 0.435 nan 8.190 nan 0.000 0.471 570 Y N 0.812 121.118 120.300 0.009 0.000 2.521 570 Y HA 0.569 5.107 4.550 -0.019 0.000 0.326 570 Y C -0.570 175.372 175.900 0.071 0.000 1.176 570 Y CA -1.920 56.208 58.100 0.046 0.000 1.079 570 Y CB 0.578 39.082 38.460 0.073 0.000 1.341 570 Y HN 0.758 nan 8.280 nan 0.000 0.456 571 E N 1.094 121.441 120.200 0.245 0.000 2.384 571 E HA 0.159 4.497 4.350 -0.019 0.000 0.266 571 E C -1.394 175.448 176.600 0.404 0.000 1.012 571 E CA -0.213 56.317 56.400 0.217 0.000 0.901 571 E CB 0.665 30.459 29.700 0.157 0.000 0.967 571 E HN 0.587 nan 8.360 nan 0.000 0.435 572 W N 4.851 126.199 121.300 0.081 0.000 2.342 572 W HA 0.321 4.971 4.660 -0.016 0.000 0.310 572 W C -1.954 174.602 176.519 0.062 0.000 1.128 572 W CA -2.373 55.028 57.345 0.092 0.000 1.322 572 W CB 0.149 29.639 29.460 0.049 0.000 1.251 572 W HN 0.640 nan 8.180 nan 0.000 0.439 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.130 63.100 0.051 0.000 0.800 573 P CB 0.000 31.709 31.700 0.016 0.000 0.726