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 3cc1_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXEVNRLSAL TPPXGWNSWD CYGASVTEEE VLGNAEYXAN HLKKYGWEYI DATA SEQUENCE VVDIQWYEPT ANXXXXNPFA PLCXDEYGRL LPATNRFPSA KNGAGFKPLS DATA SEQUENCE DAIHDLGLKF GIHIXRGIPR QAVYENSPVL GSTKTAREIA HTNSICPWNT DATA SEQUENCE DXYGVDPTKE GAQSYYNSLF ELYAQWGVDF VKVDDIAASR LYDTHLEEIK DATA SEQUENCE XIQRAIQACG RPXVLSLSPG PAPIKXXXXX XXXXXXWRIT DDFWDDWSLL DATA SEQUENCE YQXFERCEVW EKHIGTGHWP DCGXLPLGHI GIRSVDGPGG DRWTRFTKDE DATA SEQUENCE QLTXXNLWAI CHSPLXFGGE LRDNDEWTLS LLTNEGILSI NQKSVLNRFV DATA SEQUENCE YREEDKVAWA ANGRNGEAYV ALFNLHDQQK TLQFRLDXVG IXETVQLFNV DATA SEQUENCE WDRSFLQSLA PSESFQIELK PHQSXXLKLS PD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 3 V N -0.486 119.535 119.914 0.179 0.000 2.864 3 V HA 0.466 4.586 4.120 0.002 0.000 0.314 3 V C 0.715 176.781 176.094 -0.046 0.000 1.073 3 V CA -0.770 61.587 62.300 0.095 0.000 0.956 3 V CB 1.775 33.625 31.823 0.045 0.000 1.023 3 V HN 0.215 nan 8.190 nan 0.000 0.435 4 N N 1.836 120.478 118.700 -0.096 0.000 2.353 4 N HA 0.084 4.825 4.740 0.002 0.000 0.185 4 N C 0.309 175.863 175.510 0.073 0.000 1.098 4 N CA -0.124 52.761 53.050 -0.275 0.000 0.872 4 N CB 0.405 38.816 38.487 -0.126 0.000 0.970 4 N HN 0.765 nan 8.380 nan 0.000 0.467 5 R N 0.503 121.097 120.500 0.156 0.000 2.534 5 R HA 0.546 4.887 4.340 0.002 0.000 0.301 5 R C -0.992 175.369 176.300 0.102 0.000 0.961 5 R CA -0.583 55.644 56.100 0.211 0.000 0.871 5 R CB 2.291 32.651 30.300 0.099 0.000 1.170 5 R HN 0.027 nan 8.270 nan 0.000 0.446 6 L N 1.698 122.954 121.223 0.055 0.000 2.376 6 L HA 0.265 4.606 4.340 0.002 0.000 0.275 6 L C 0.031 176.864 176.870 -0.062 0.000 0.987 6 L CA -0.578 54.148 54.840 -0.190 0.000 0.828 6 L CB 2.214 43.872 42.059 -0.668 0.000 1.249 6 L HN 0.783 nan 8.230 nan 0.000 0.409 7 S N 2.729 118.396 115.700 -0.054 0.000 3.521 7 S HA -0.288 4.183 4.470 0.002 0.000 0.362 7 S C 0.971 175.588 174.600 0.030 0.000 1.044 7 S CA 1.080 59.271 58.200 -0.015 0.000 1.091 7 S CB -0.988 62.198 63.200 -0.024 0.000 0.908 7 S HN 1.382 nan 8.310 nan 0.000 0.473 8 A N -2.230 120.616 122.820 0.043 0.000 3.384 8 A HA -0.208 4.113 4.320 0.002 0.000 0.260 8 A C 0.237 177.880 177.584 0.098 0.000 1.168 8 A CA 1.358 53.431 52.037 0.059 0.000 1.253 8 A CB -1.814 17.212 19.000 0.042 0.000 1.122 8 A HN 0.750 nan 8.150 nan 0.000 0.934 9 L N 0.739 122.055 121.223 0.155 0.000 2.334 9 L HA 0.669 5.010 4.340 0.002 0.000 0.273 9 L C 0.961 178.032 176.870 0.335 0.000 1.013 9 L CA -0.241 54.732 54.840 0.222 0.000 0.816 9 L CB 1.998 44.217 42.059 0.266 0.000 1.278 9 L HN 0.546 nan 8.230 nan 0.000 0.431 10 T N -0.846 113.811 114.554 0.172 0.000 2.881 10 T HA 0.485 4.836 4.350 0.002 0.000 0.278 10 T C -2.611 171.888 174.700 -0.334 0.000 0.982 10 T CA -2.076 60.001 62.100 -0.039 0.000 0.989 10 T CB 1.167 69.965 68.868 -0.117 0.000 1.058 10 T HN 0.219 nan 8.240 nan 0.000 0.529 11 P HA 0.236 nan 4.420 nan 0.000 0.265 11 P C -2.302 174.699 177.300 -0.499 0.000 1.193 11 P CA -0.842 61.488 63.100 -1.283 0.000 0.765 11 P CB -0.581 30.404 31.700 -1.191 0.000 0.823 15 W N 1.667 123.128 121.300 0.269 0.000 2.736 15 W HA 0.750 5.411 4.660 0.002 0.000 0.335 15 W C -0.930 175.685 176.519 0.159 0.000 1.059 15 W CA -0.869 56.608 57.345 0.220 0.000 1.226 15 W CB 1.849 31.406 29.460 0.161 0.000 1.416 15 W HN 0.596 nan 8.180 nan 0.000 0.505 16 N N 2.733 120.998 118.700 -0.726 0.000 2.249 16 N HA 0.118 4.859 4.740 0.002 0.000 0.296 16 N C 0.373 175.147 175.510 -1.226 0.000 1.051 16 N CA 0.097 52.675 53.050 -0.787 0.000 0.815 16 N CB 2.362 40.654 38.487 -0.326 0.000 1.487 16 N HN 0.551 nan 8.380 nan 0.000 0.475 17 S N 2.747 117.846 115.700 -1.001 0.000 2.555 17 S HA -0.046 4.425 4.470 0.002 0.000 0.230 17 S C 1.550 176.066 174.600 -0.141 0.000 0.978 17 S CA -0.318 57.546 58.200 -0.559 0.000 0.934 17 S CB -0.378 62.767 63.200 -0.092 0.000 0.766 17 S HN 0.743 nan 8.310 nan 0.000 0.533 18 W N 2.647 123.753 121.300 -0.323 0.000 2.378 18 W HA -0.131 4.530 4.660 0.001 0.000 0.313 18 W C 0.763 177.189 176.519 -0.155 0.000 1.197 18 W CA 1.640 58.868 57.345 -0.195 0.000 1.304 18 W CB -0.403 28.919 29.460 -0.229 0.000 1.148 18 W HN 0.300 nan 8.180 nan 0.000 0.494 19 D N -0.111 120.197 120.400 -0.153 0.000 2.178 19 D HA -0.155 4.486 4.640 0.002 0.000 0.202 19 D C 2.243 178.435 176.300 -0.179 0.000 0.974 19 D CA 1.933 55.797 54.000 -0.228 0.000 0.841 19 D CB -0.702 39.878 40.800 -0.366 0.000 0.953 19 D HN 0.217 nan 8.370 nan 0.000 0.478 20 C N -1.475 117.641 119.300 -0.307 0.000 2.524 20 C HA 0.123 4.584 4.460 0.002 0.000 0.284 20 C C 1.838 176.394 174.990 -0.722 0.000 1.346 20 C CA -0.261 58.423 59.018 -0.557 0.000 1.739 20 C CB -1.231 26.120 27.740 -0.648 0.000 2.119 20 C HN 0.140 nan 8.230 nan 0.000 0.501 21 Y N 1.679 121.905 120.300 -0.124 0.000 2.588 21 Y HA 0.477 5.028 4.550 0.002 0.000 0.247 21 Y C 1.873 177.644 175.900 -0.214 0.000 1.157 21 Y CA -0.019 58.011 58.100 -0.117 0.000 1.215 21 Y CB -0.388 38.070 38.460 -0.003 0.000 1.245 21 Y HN 0.556 nan 8.280 nan 0.000 0.534 22 G N 1.825 110.422 108.800 -0.338 0.000 2.651 22 G HA2 -0.377 3.584 3.960 0.002 0.000 0.315 22 G HA3 -0.377 3.584 3.960 0.002 0.000 0.315 22 G C 1.298 176.008 174.900 -0.317 0.000 1.258 22 G CA 0.784 45.441 45.100 -0.739 0.000 1.002 22 G HN 0.650 nan 8.290 nan 0.000 0.551 23 A N -0.225 122.491 122.820 -0.174 0.000 2.275 23 A HA 0.565 4.886 4.320 0.002 0.000 0.212 23 A C 1.883 179.523 177.584 0.093 0.000 1.201 23 A CA 1.868 53.971 52.037 0.110 0.000 0.843 23 A CB -0.201 18.880 19.000 0.134 0.000 0.873 23 A HN 2.047 nan 8.150 nan 0.000 0.492 24 S N -0.930 114.805 115.700 0.059 0.000 2.741 24 S HA 0.315 4.786 4.470 0.002 0.000 0.247 24 S C 0.122 174.731 174.600 0.016 0.000 1.050 24 S CA -0.127 58.098 58.200 0.042 0.000 1.025 24 S CB -0.561 62.638 63.200 -0.002 0.000 0.897 24 S HN 0.218 nan 8.310 nan 0.000 0.508 25 V N 3.730 123.697 119.914 0.088 0.000 2.901 25 V HA 0.376 4.497 4.120 0.002 0.000 0.307 25 V C 0.682 176.664 176.094 -0.186 0.000 1.084 25 V CA 1.041 63.328 62.300 -0.021 0.000 1.184 25 V CB 1.048 32.993 31.823 0.203 0.000 0.941 25 V HN 0.797 nan 8.190 nan 0.000 0.493 26 T N 1.657 116.006 114.554 -0.343 0.000 2.950 26 T HA 0.383 4.734 4.350 0.002 0.000 0.288 26 T C 0.877 175.367 174.700 -0.350 0.000 1.035 26 T CA 0.062 61.854 62.100 -0.513 0.000 1.028 26 T CB 1.474 70.118 68.868 -0.372 0.000 1.109 26 T HN 0.788 nan 8.240 nan 0.000 0.514 27 E N 0.067 120.026 120.200 -0.402 0.000 2.097 27 E HA -0.258 4.093 4.350 0.002 0.000 0.196 27 E C 1.805 178.394 176.600 -0.018 0.000 1.000 27 E CA 1.398 57.808 56.400 0.017 0.000 0.804 27 E CB -0.014 29.734 29.700 0.080 0.000 0.740 27 E HN 0.758 nan 8.360 nan 0.000 0.454 28 E N 0.729 120.874 120.200 -0.091 0.000 2.106 28 E HA -0.215 4.136 4.350 0.002 0.000 0.192 28 E C 1.714 178.256 176.600 -0.097 0.000 0.984 28 E CA 1.234 57.586 56.400 -0.080 0.000 0.806 28 E CB 0.033 29.682 29.700 -0.085 0.000 0.750 28 E HN 0.397 nan 8.360 nan 0.000 0.458 29 E N -0.136 119.975 120.200 -0.148 0.000 2.072 29 E HA -0.121 4.230 4.350 0.002 0.000 0.191 29 E C 2.240 178.768 176.600 -0.120 0.000 0.985 29 E CA 1.248 57.541 56.400 -0.178 0.000 0.801 29 E CB 0.120 29.541 29.700 -0.465 0.000 0.750 29 E HN 0.080 nan 8.360 nan 0.000 0.452 30 V N 1.263 121.171 119.914 -0.010 0.000 2.307 30 V HA -0.242 3.879 4.120 0.002 0.000 0.245 30 V C 2.270 178.307 176.094 -0.095 0.000 1.045 30 V CA 1.436 63.764 62.300 0.046 0.000 1.024 30 V CB -0.355 31.629 31.823 0.268 0.000 0.651 30 V HN 0.278 nan 8.190 nan 0.000 0.449 31 L N 0.200 121.389 121.223 -0.058 0.000 2.093 31 L HA -0.067 4.274 4.340 0.002 0.000 0.208 31 L C 2.570 179.383 176.870 -0.096 0.000 1.085 31 L CA 1.571 56.370 54.840 -0.068 0.000 0.755 31 L CB -0.952 41.079 42.059 -0.047 0.000 0.904 31 L HN 0.482 nan 8.230 nan 0.000 0.435 32 G N -0.475 108.258 108.800 -0.112 0.000 2.402 32 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 32 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 32 G C 1.396 176.203 174.900 -0.155 0.000 1.162 32 G CA 0.494 45.535 45.100 -0.098 0.000 0.777 32 G HN 0.326 nan 8.290 nan 0.000 0.539 33 N N 1.112 119.604 118.700 -0.347 0.000 2.142 33 N HA -0.089 4.652 4.740 0.002 0.000 0.186 33 N C 2.609 177.926 175.510 -0.323 0.000 1.023 33 N CA 1.146 53.850 53.050 -0.575 0.000 0.852 33 N CB -0.213 37.381 38.487 -1.489 0.000 0.998 33 N HN 0.308 nan 8.380 nan 0.000 0.424 34 A N 1.656 124.345 122.820 -0.219 0.000 1.902 34 A HA -0.157 4.164 4.320 0.002 0.000 0.217 34 A C 2.067 179.630 177.584 -0.035 0.000 1.181 34 A CA 1.324 53.317 52.037 -0.074 0.000 0.623 34 A CB -0.456 18.522 19.000 -0.037 0.000 0.818 34 A HN 0.327 nan 8.150 nan 0.000 0.443 35 E N -1.683 118.493 120.200 -0.039 0.000 2.077 35 E HA -0.124 4.227 4.350 0.002 0.000 0.193 35 E C 0.841 177.442 176.600 0.003 0.000 0.989 35 E CA 0.772 57.158 56.400 -0.023 0.000 0.800 35 E CB -0.264 29.424 29.700 -0.021 0.000 0.746 35 E HN 0.700 nan 8.360 nan 0.000 0.452 39 N N 0.057 118.610 118.700 -0.245 0.000 2.300 39 N HA 0.024 4.765 4.740 0.002 0.000 0.179 39 N C 1.155 176.291 175.510 -0.622 0.000 1.016 39 N CA 1.836 54.609 53.050 -0.462 0.000 0.876 39 N CB -0.270 37.830 38.487 -0.645 0.000 0.979 39 N HN 0.798 nan 8.380 nan 0.000 0.432 40 H N -1.304 117.616 119.070 -0.249 0.000 2.927 40 H HA 0.357 4.914 4.556 0.002 0.000 0.255 40 H C 1.442 176.774 175.328 0.007 0.000 0.974 40 H CA 0.087 56.011 56.048 -0.207 0.000 1.199 40 H CB 0.869 30.327 29.762 -0.507 0.000 1.447 40 H HN -0.047 nan 8.280 nan 0.000 0.467 41 L N -0.229 121.075 121.223 0.133 0.000 2.685 41 L HA 0.175 4.516 4.340 0.002 0.000 0.235 41 L C 2.078 179.182 176.870 0.390 0.000 1.070 41 L CA 0.176 55.174 54.840 0.263 0.000 0.888 41 L CB 0.188 42.250 42.059 0.005 0.000 1.203 41 L HN 0.030 nan 8.230 nan 0.000 0.499 42 K N 1.670 122.190 120.400 0.200 0.000 2.103 42 K HA -0.214 4.107 4.320 0.002 0.000 0.207 42 K C 2.265 178.918 176.600 0.088 0.000 1.048 42 K CA 2.050 58.424 56.287 0.146 0.000 0.930 42 K CB 0.106 32.636 32.500 0.050 0.000 0.716 42 K HN 0.159 nan 8.250 nan 0.000 0.444 43 K N -0.992 119.410 120.400 0.003 0.000 2.442 43 K HA -0.112 4.209 4.320 0.002 0.000 0.198 43 K C 1.432 177.871 176.600 -0.268 0.000 1.042 43 K CA 1.234 57.416 56.287 -0.175 0.000 0.958 43 K CB -0.977 31.338 32.500 -0.309 0.000 0.766 43 K HN 0.464 nan 8.250 nan 0.000 0.474 44 Y N 0.219 120.588 120.300 0.114 0.000 2.462 44 Y HA 0.397 4.948 4.550 0.002 0.000 0.261 44 Y C 1.993 177.899 175.900 0.010 0.000 1.146 44 Y CA -0.021 58.144 58.100 0.108 0.000 1.283 44 Y CB 0.771 39.375 38.460 0.240 0.000 1.090 44 Y HN 0.427 nan 8.280 nan 0.000 0.526 45 G N -1.793 107.075 108.800 0.115 0.000 2.192 45 G HA2 -0.231 3.730 3.960 0.002 0.000 0.193 45 G HA3 -0.231 3.730 3.960 0.002 0.000 0.193 45 G C -0.358 174.495 174.900 -0.080 0.000 0.999 45 G CA -0.749 44.327 45.100 -0.040 0.000 0.659 45 G HN 0.195 nan 8.290 nan 0.000 0.503 46 W N 1.795 123.135 121.300 0.068 0.000 2.303 46 W HA 0.515 5.176 4.660 0.001 0.000 0.318 46 W C 1.340 177.870 176.519 0.018 0.000 1.362 46 W CA 0.584 57.969 57.345 0.067 0.000 1.234 46 W CB 0.592 30.111 29.460 0.097 0.000 1.248 46 W HN 0.466 nan 8.180 nan 0.000 0.546 47 E N 1.005 121.297 120.200 0.154 0.000 2.555 47 E HA 0.028 4.379 4.350 0.002 0.000 0.209 47 E C -0.505 176.005 176.600 -0.149 0.000 0.847 47 E CA -0.211 56.152 56.400 -0.062 0.000 1.438 47 E CB -0.181 29.367 29.700 -0.254 0.000 1.420 47 E HN 0.350 nan 8.360 nan 0.000 0.755 48 Y N 1.433 121.805 120.300 0.120 0.000 2.308 48 Y HA 0.383 4.934 4.550 0.002 0.000 0.329 48 Y C 0.212 176.215 175.900 0.173 0.000 1.111 48 Y CA -0.809 57.330 58.100 0.066 0.000 1.179 48 Y CB 1.120 39.484 38.460 -0.160 0.000 1.201 48 Y HN 0.080 nan 8.280 nan 0.000 0.483 49 I N 4.817 125.597 120.570 0.350 0.000 2.390 49 I HA 0.272 4.443 4.170 0.002 0.000 0.283 49 I C -0.990 175.329 176.117 0.337 0.000 1.016 49 I CA -0.638 60.932 61.300 0.449 0.000 1.151 49 I CB 1.000 39.226 38.000 0.377 0.000 1.293 49 I HN 0.274 nan 8.210 nan 0.000 0.458 50 V N 7.118 127.188 119.914 0.259 0.000 2.407 50 V HA 0.369 4.490 4.120 0.002 0.000 0.291 50 V C 0.168 176.228 176.094 -0.057 0.000 1.018 50 V CA -0.826 61.472 62.300 -0.004 0.000 0.842 50 V CB 2.306 34.102 31.823 -0.045 0.000 0.996 50 V HN 0.351 nan 8.190 nan 0.000 0.426 51 V N 4.516 124.383 119.914 -0.077 0.000 2.455 51 V HA 0.203 4.324 4.120 0.002 0.000 0.273 51 V C 0.560 176.682 176.094 0.047 0.000 1.045 51 V CA 0.036 62.346 62.300 0.017 0.000 0.976 51 V CB 1.055 32.871 31.823 -0.012 0.000 0.993 51 V HN 0.895 nan 8.190 nan 0.000 0.475 52 D N 2.810 123.236 120.400 0.043 0.000 2.425 52 D HA 0.300 4.941 4.640 0.002 0.000 0.274 52 D C 0.519 177.008 176.300 0.314 0.000 1.242 52 D CA -0.414 53.561 54.000 -0.042 0.000 1.060 52 D CB 1.201 41.952 40.800 -0.081 0.000 1.112 52 D HN 0.534 nan 8.370 nan 0.000 0.561 53 I N -2.316 118.419 120.570 0.274 0.000 3.112 53 I HA 0.024 4.195 4.170 0.002 0.000 0.284 53 I C 0.279 176.432 176.117 0.060 0.000 1.227 53 I CA -0.335 61.127 61.300 0.271 0.000 1.369 53 I CB 0.266 38.422 38.000 0.260 0.000 1.376 53 I HN 0.515 nan 8.210 nan 0.000 0.608 54 Q N 2.151 121.647 119.800 -0.506 0.000 2.502 54 Q HA -0.150 4.191 4.340 0.002 0.000 0.273 54 Q C 0.277 175.843 176.000 -0.723 0.000 1.127 54 Q CA 1.124 56.264 55.803 -1.105 0.000 0.952 54 Q CB -1.402 27.094 28.738 -0.403 0.000 1.333 54 Q HN 0.974 nan 8.270 nan 0.000 0.494 55 W N -0.639 120.505 121.300 -0.261 0.000 2.721 55 W HA -0.097 4.564 4.660 0.002 0.000 0.245 55 W C 0.779 177.374 176.519 0.126 0.000 1.276 55 W CA 1.005 58.440 57.345 0.150 0.000 1.342 55 W CB -0.907 28.766 29.460 0.355 0.000 1.135 55 W HN 0.466 nan 8.180 nan 0.000 0.654 56 Y N 0.501 120.740 120.300 -0.102 0.000 2.485 56 Y HA 0.489 5.040 4.550 0.001 0.000 0.260 56 Y C 0.072 175.967 175.900 -0.009 0.000 1.173 56 Y CA -1.048 56.999 58.100 -0.088 0.000 1.252 56 Y CB -0.852 37.364 38.460 -0.407 0.000 1.123 56 Y HN -0.041 nan 8.280 nan 0.000 0.524 57 E N 2.341 122.483 120.200 -0.096 0.000 2.141 57 E HA 0.281 4.632 4.350 0.002 0.000 0.259 57 E C -2.176 174.443 176.600 0.032 0.000 0.883 57 E CA -2.458 53.936 56.400 -0.010 0.000 0.744 57 E CB 1.379 31.016 29.700 -0.106 0.000 1.150 57 E HN 0.014 nan 8.360 nan 0.000 0.420 58 P HA -0.119 nan 4.420 nan 0.000 0.218 58 P C 0.758 178.070 177.300 0.019 0.000 1.149 58 P CA 1.195 64.324 63.100 0.049 0.000 0.817 58 P CB 0.248 31.978 31.700 0.050 0.000 0.785 59 T N -4.175 110.386 114.554 0.013 0.000 3.145 59 T HA 0.498 4.849 4.350 0.002 0.000 0.255 59 T C 0.788 175.481 174.700 -0.011 0.000 1.039 59 T CA -0.441 61.658 62.100 -0.001 0.000 0.928 59 T CB -0.596 68.271 68.868 -0.001 0.000 1.029 59 T HN 0.024 nan 8.240 nan 0.000 0.554 60 A N 2.576 125.390 122.820 -0.010 0.000 2.565 60 A HA 0.399 4.720 4.320 0.002 0.000 0.237 60 A C 0.631 178.202 177.584 -0.022 0.000 1.053 60 A CA -0.385 51.643 52.037 -0.014 0.000 0.755 60 A CB -0.533 18.460 19.000 -0.011 0.000 0.980 60 A HN 0.637 nan 8.150 nan 0.000 0.506 67 P HA 0.160 nan 4.420 nan 0.000 0.236 67 P C -0.535 176.473 177.300 -0.488 0.000 1.172 67 P CA 1.080 63.888 63.100 -0.487 0.000 0.759 67 P CB -0.389 30.885 31.700 -0.709 0.000 0.843 68 F N -0.470 119.473 119.950 -0.011 0.000 2.805 68 F HA 0.472 5.000 4.527 0.001 0.000 0.317 68 F C 1.120 176.904 175.800 -0.027 0.000 1.146 68 F CA -1.547 56.435 58.000 -0.029 0.000 1.265 68 F CB -0.543 38.433 39.000 -0.040 0.000 0.992 68 F HN -0.150 nan 8.300 nan 0.000 0.511 69 A N 1.182 124.050 122.820 0.080 0.000 2.371 69 A HA 0.639 4.960 4.320 0.002 0.000 0.257 69 A C -2.113 175.506 177.584 0.058 0.000 1.089 69 A CA -1.188 50.883 52.037 0.058 0.000 0.794 69 A CB -0.183 18.833 19.000 0.027 0.000 1.029 69 A HN 0.032 nan 8.150 nan 0.000 0.488 70 P HA 0.388 nan 4.420 nan 0.000 0.272 70 P C -0.809 176.533 177.300 0.071 0.000 1.223 70 P CA -0.103 63.029 63.100 0.054 0.000 0.784 70 P CB 0.399 32.129 31.700 0.050 0.000 0.923 71 L N 1.328 122.598 121.223 0.078 0.000 2.360 71 L HA 0.395 4.736 4.340 0.002 0.000 0.271 71 L C 0.571 177.506 176.870 0.108 0.000 1.057 71 L CA -0.914 53.999 54.840 0.121 0.000 0.803 71 L CB 0.972 43.099 42.059 0.114 0.000 1.207 71 L HN 0.441 nan 8.230 nan 0.000 0.445 75 E N -1.218 118.920 120.200 -0.104 0.000 2.418 75 E HA -0.071 4.280 4.350 0.002 0.000 0.197 75 E C 0.489 176.837 176.600 -0.419 0.000 1.026 75 E CA 0.922 57.140 56.400 -0.305 0.000 0.862 75 E CB -0.963 28.455 29.700 -0.470 0.000 0.799 75 E HN 0.573 nan 8.360 nan 0.000 0.518 76 Y N 0.292 120.622 120.300 0.050 0.000 2.571 76 Y HA 0.545 5.096 4.550 0.001 0.000 0.275 76 Y C 1.884 177.854 175.900 0.117 0.000 1.179 76 Y CA -0.674 57.463 58.100 0.061 0.000 1.242 76 Y CB 0.491 38.975 38.460 0.040 0.000 1.126 76 Y HN 0.326 nan 8.280 nan 0.000 0.524 77 G N 1.122 110.026 108.800 0.173 0.000 2.160 77 G HA2 -0.307 3.654 3.960 0.002 0.000 0.251 77 G HA3 -0.307 3.654 3.960 0.002 0.000 0.251 77 G C 0.108 175.156 174.900 0.247 0.000 1.008 77 G CA -0.353 44.846 45.100 0.165 0.000 0.724 77 G HN 0.367 nan 8.290 nan 0.000 0.514 78 R N -0.379 120.246 120.500 0.209 0.000 2.294 78 R HA 0.571 4.912 4.340 0.002 0.000 0.319 78 R C 0.659 177.064 176.300 0.175 0.000 0.984 78 R CA -0.834 55.362 56.100 0.160 0.000 0.861 78 R CB 1.231 31.565 30.300 0.057 0.000 1.104 78 R HN 0.234 nan 8.270 nan 0.000 0.451 79 L N 4.427 125.738 121.223 0.147 0.000 2.456 79 L HA 0.219 4.559 4.340 0.002 0.000 0.272 79 L C -0.008 177.161 176.870 0.497 0.000 1.189 79 L CA 0.183 55.081 54.840 0.097 0.000 0.846 79 L CB 0.189 42.007 42.059 -0.403 0.000 1.111 79 L HN 0.379 nan 8.230 nan 0.000 0.475 80 L N 3.229 124.732 121.223 0.466 0.000 2.333 80 L HA 0.569 4.910 4.340 0.002 0.000 0.263 80 L C -2.420 174.737 176.870 0.478 0.000 1.014 80 L CA -2.284 52.893 54.840 0.561 0.000 0.820 80 L CB 1.878 44.131 42.059 0.324 0.000 1.352 80 L HN 0.325 nan 8.230 nan 0.000 0.421 81 P HA 0.097 nan 4.420 nan 0.000 0.271 81 P C -0.762 176.641 177.300 0.172 0.000 1.216 81 P CA -0.307 62.799 63.100 0.009 0.000 0.771 81 P CB 0.703 31.827 31.700 -0.960 0.000 0.864 82 A N 2.945 125.966 122.820 0.336 0.000 2.522 82 A HA 0.192 4.513 4.320 0.002 0.000 0.256 82 A C 1.515 179.244 177.584 0.242 0.000 1.086 82 A CA 0.399 52.588 52.037 0.252 0.000 0.763 82 A CB -0.669 18.464 19.000 0.222 0.000 1.024 82 A HN 0.660 nan 8.150 nan 0.000 0.502 83 T N 0.387 115.024 114.554 0.138 0.000 3.055 83 T HA -0.121 4.230 4.350 0.002 0.000 0.265 83 T C 1.332 176.067 174.700 0.059 0.000 1.111 83 T CA 0.867 63.029 62.100 0.103 0.000 1.118 83 T CB -0.377 68.529 68.868 0.064 0.000 0.909 83 T HN 0.786 nan 8.240 nan 0.000 0.501 84 N N 2.166 120.891 118.700 0.041 0.000 2.244 84 N HA -0.115 4.626 4.740 0.002 0.000 0.183 84 N C 1.831 177.303 175.510 -0.064 0.000 1.016 84 N CA 0.923 53.971 53.050 -0.004 0.000 0.866 84 N CB -0.393 38.093 38.487 -0.002 0.000 0.980 84 N HN 0.450 nan 8.380 nan 0.000 0.430 85 R N -1.256 119.182 120.500 -0.103 0.000 2.156 85 R HA 0.217 4.558 4.340 0.002 0.000 0.207 85 R C -0.032 175.920 176.300 -0.580 0.000 1.040 85 R CA 0.460 56.344 56.100 -0.359 0.000 1.013 85 R CB 0.156 30.188 30.300 -0.447 0.000 0.931 85 R HN 0.131 nan 8.270 nan 0.000 0.465 86 F N 0.493 120.467 119.950 0.040 0.000 2.531 86 F HA 0.352 4.880 4.527 0.001 0.000 0.333 86 F C -1.901 173.892 175.800 -0.012 0.000 1.292 86 F CA -2.641 55.378 58.000 0.031 0.000 1.184 86 F CB 1.621 40.652 39.000 0.052 0.000 1.426 86 F HN -0.207 nan 8.300 nan 0.000 0.559 87 P HA -0.187 nan 4.420 nan 0.000 0.218 87 P C 1.696 179.023 177.300 0.045 0.000 1.148 87 P CA 1.555 64.682 63.100 0.045 0.000 0.822 87 P CB 0.093 31.801 31.700 0.013 0.000 0.784 88 S N -0.970 114.763 115.700 0.055 0.000 2.555 88 S HA 0.049 4.520 4.470 0.002 0.000 0.230 88 S C 1.851 176.446 174.600 -0.008 0.000 0.978 88 S CA 0.724 58.938 58.200 0.023 0.000 0.934 88 S CB -1.056 62.155 63.200 0.018 0.000 0.766 88 S HN 0.109 nan 8.310 nan 0.000 0.533 89 A N 1.155 123.966 122.820 -0.015 0.000 2.208 89 A HA 0.212 4.533 4.320 0.002 0.000 0.209 89 A C 1.054 178.608 177.584 -0.050 0.000 1.161 89 A CA -0.009 51.962 52.037 -0.111 0.000 0.782 89 A CB -0.239 18.647 19.000 -0.190 0.000 0.816 89 A HN 0.518 nan 8.150 nan 0.000 0.477 90 K N -0.149 120.248 120.400 -0.004 0.000 2.286 90 K HA 0.122 4.443 4.320 0.002 0.000 0.256 90 K C -0.126 176.487 176.600 0.022 0.000 0.999 90 K CA 0.357 56.653 56.287 0.016 0.000 0.908 90 K CB 0.016 32.529 32.500 0.022 0.000 0.981 90 K HN 0.493 nan 8.250 nan 0.000 0.500 91 N N -0.030 118.690 118.700 0.034 0.000 2.735 91 N HA -0.237 4.504 4.740 0.002 0.000 0.248 91 N C 0.341 175.885 175.510 0.056 0.000 1.083 91 N CA 0.151 53.227 53.050 0.042 0.000 0.703 91 N CB -1.114 37.395 38.487 0.035 0.000 1.005 91 N HN 0.970 nan 8.380 nan 0.000 0.550 92 G N -1.660 107.182 108.800 0.069 0.000 2.159 92 G HA2 -0.293 3.668 3.960 0.002 0.000 0.256 92 G HA3 -0.293 3.668 3.960 0.002 0.000 0.256 92 G C 0.971 175.945 174.900 0.125 0.000 0.977 92 G CA 0.598 45.763 45.100 0.108 0.000 0.652 92 G HN 0.892 nan 8.290 nan 0.000 0.531 93 A N -0.185 122.672 122.820 0.061 0.000 2.016 93 A HA 0.514 4.835 4.320 0.002 0.000 0.217 93 A C 2.863 180.410 177.584 -0.061 0.000 1.162 93 A CA 1.972 54.033 52.037 0.039 0.000 0.662 93 A CB -0.672 18.330 19.000 0.003 0.000 0.812 93 A HN 2.554 nan 8.150 nan 0.000 0.450 94 G N -0.733 107.941 108.800 -0.209 0.000 2.614 94 G HA2 -0.339 3.622 3.960 0.002 0.000 0.303 94 G HA3 -0.339 3.622 3.960 0.002 0.000 0.303 94 G C 0.407 174.735 174.900 -0.954 0.000 1.270 94 G CA 0.669 45.281 45.100 -0.814 0.000 0.988 94 G HN 0.486 nan 8.290 nan 0.000 0.551 95 F N 1.772 120.860 119.950 -1.437 0.000 2.797 95 F HA 0.258 4.785 4.527 0.001 0.000 0.302 95 F C 2.241 177.768 175.800 -0.456 0.000 1.130 95 F CA 0.935 58.438 58.000 -0.829 0.000 1.387 95 F CB 0.031 38.621 39.000 -0.684 0.000 1.107 95 F HN 0.384 nan 8.300 nan 0.000 0.577 96 K N 1.639 121.975 120.400 -0.106 0.000 2.063 96 K HA -0.120 4.201 4.320 0.002 0.000 0.208 96 K C -0.965 175.610 176.600 -0.042 0.000 1.048 96 K CA 1.678 57.991 56.287 0.044 0.000 0.928 96 K CB -1.464 31.121 32.500 0.142 0.000 0.713 96 K HN 0.071 nan 8.250 nan 0.000 0.442 97 P HA -0.104 nan 4.420 nan 0.000 0.217 97 P C 1.207 178.430 177.300 -0.128 0.000 1.151 97 P CA 0.722 63.783 63.100 -0.066 0.000 0.828 97 P CB 0.015 31.691 31.700 -0.041 0.000 0.788 98 L N 0.361 121.469 121.223 -0.191 0.000 2.017 98 L HA -0.145 4.196 4.340 0.002 0.000 0.208 98 L C 2.311 178.878 176.870 -0.506 0.000 1.073 98 L CA 2.475 57.128 54.840 -0.311 0.000 0.745 98 L CB -1.686 40.143 42.059 -0.382 0.000 0.894 98 L HN 0.010 nan 8.230 nan 0.000 0.432 99 S N -1.698 113.614 115.700 -0.648 0.000 2.402 99 S HA -0.172 4.299 4.470 0.002 0.000 0.229 99 S C 1.755 176.005 174.600 -0.583 0.000 1.021 99 S CA 1.047 58.816 58.200 -0.719 0.000 0.974 99 S CB -0.704 62.214 63.200 -0.470 0.000 0.800 99 S HN 0.493 nan 8.310 nan 0.000 0.484 100 D N 2.481 122.737 120.400 -0.240 0.000 2.104 100 D HA 0.006 4.647 4.640 0.002 0.000 0.194 100 D C 2.330 178.584 176.300 -0.076 0.000 0.994 100 D CA 1.588 55.551 54.000 -0.061 0.000 0.830 100 D CB -0.783 40.015 40.800 -0.003 0.000 0.959 100 D HN 0.560 nan 8.370 nan 0.000 0.452 101 A N 0.548 123.296 122.820 -0.120 0.000 1.902 101 A HA -0.157 4.164 4.320 0.002 0.000 0.217 101 A C 2.407 179.936 177.584 -0.092 0.000 1.181 101 A CA 1.067 53.051 52.037 -0.088 0.000 0.623 101 A CB -0.751 18.193 19.000 -0.093 0.000 0.818 101 A HN 0.217 nan 8.150 nan 0.000 0.443 102 I N -1.130 119.336 120.570 -0.173 0.000 2.179 102 I HA -0.286 3.885 4.170 0.002 0.000 0.242 102 I C 2.369 178.472 176.117 -0.024 0.000 1.088 102 I CA 1.705 62.934 61.300 -0.119 0.000 1.357 102 I CB -0.595 37.313 38.000 -0.153 0.000 1.051 102 I HN 0.470 nan 8.210 nan 0.000 0.409 103 H N 0.121 119.198 119.070 0.011 0.000 2.387 103 H HA -0.169 4.388 4.556 0.001 0.000 0.299 103 H C 1.582 176.912 175.328 0.005 0.000 1.090 103 H CA 1.041 57.101 56.048 0.019 0.000 1.332 103 H CB -0.013 29.767 29.762 0.031 0.000 1.386 103 H HN 0.294 nan 8.280 nan 0.000 0.516 104 D N 0.441 120.902 120.400 0.103 0.000 2.264 104 D HA -0.080 4.561 4.640 0.002 0.000 0.208 104 D C 1.592 177.908 176.300 0.028 0.000 0.966 104 D CA 0.715 54.746 54.000 0.051 0.000 0.864 104 D CB 0.080 40.894 40.800 0.023 0.000 0.933 104 D HN 0.401 nan 8.370 nan 0.000 0.499 105 L N -0.875 120.363 121.223 0.025 0.000 2.592 105 L HA 0.203 4.544 4.340 0.002 0.000 0.227 105 L C 1.343 178.223 176.870 0.016 0.000 1.127 105 L CA 0.248 55.092 54.840 0.007 0.000 0.884 105 L CB 0.190 42.247 42.059 -0.004 0.000 1.065 105 L HN 0.076 nan 8.230 nan 0.000 0.457 106 G N 0.302 109.126 108.800 0.040 0.000 2.132 106 G HA2 -0.237 3.724 3.960 0.002 0.000 0.234 106 G HA3 -0.237 3.724 3.960 0.002 0.000 0.234 106 G C -0.004 174.919 174.900 0.039 0.000 0.989 106 G CA 0.041 45.161 45.100 0.033 0.000 0.676 106 G HN 0.221 nan 8.290 nan 0.000 0.522 107 L N -1.315 119.950 121.223 0.071 0.000 2.267 107 L HA 0.796 5.137 4.340 0.002 0.000 0.264 107 L C 0.543 177.495 176.870 0.136 0.000 1.021 107 L CA -1.258 53.618 54.840 0.060 0.000 0.861 107 L CB 1.427 43.524 42.059 0.063 0.000 1.443 107 L HN -0.014 nan 8.230 nan 0.000 0.475 108 K N 0.129 120.572 120.400 0.071 0.000 2.385 108 K HA 0.497 4.818 4.320 0.002 0.000 0.248 108 K C -1.639 175.138 176.600 0.296 0.000 0.955 108 K CA -0.625 55.766 56.287 0.174 0.000 0.816 108 K CB 2.672 35.098 32.500 -0.122 0.000 1.250 108 K HN 0.200 nan 8.250 nan 0.000 0.434 109 F N 0.634 120.709 119.950 0.209 0.000 2.458 109 F HA 0.624 5.152 4.527 0.002 0.000 0.336 109 F C -0.188 175.744 175.800 0.221 0.000 1.114 109 F CA -0.455 57.617 58.000 0.120 0.000 0.987 109 F CB 1.634 40.600 39.000 -0.057 0.000 1.130 109 F HN 0.561 nan 8.300 nan 0.000 0.458 110 G N 5.912 114.392 108.800 -0.534 0.000 2.574 110 G HA2 0.678 4.638 3.960 0.002 0.000 0.299 110 G HA3 0.678 4.638 3.960 0.002 0.000 0.299 110 G C -1.663 172.844 174.900 -0.655 0.000 1.298 110 G CA -0.903 44.010 45.100 -0.311 0.000 0.952 110 G HN 0.925 nan 8.290 nan 0.000 0.477 111 I N -2.128 118.260 120.570 -0.303 0.000 2.969 111 I HA 0.591 4.762 4.170 0.002 0.000 0.307 111 I C -1.109 175.104 176.117 0.161 0.000 1.149 111 I CA -1.210 59.954 61.300 -0.228 0.000 1.008 111 I CB 2.548 40.230 38.000 -0.530 0.000 1.232 111 I HN 0.463 nan 8.210 nan 0.000 0.435 112 H N 4.304 123.450 119.070 0.127 0.000 2.458 112 H HA 0.684 5.241 4.556 0.001 0.000 0.330 112 H C -0.526 175.030 175.328 0.380 0.000 1.111 112 H CA -0.692 55.475 56.048 0.200 0.000 1.245 112 H CB 2.598 32.472 29.762 0.188 0.000 1.456 112 H HN 0.637 nan 8.280 nan 0.000 0.488 116 G N 3.190 112.143 108.800 0.255 0.000 2.416 116 G HA2 -0.026 3.935 3.960 0.002 0.000 0.203 116 G HA3 -0.026 3.935 3.960 0.002 0.000 0.203 116 G C -1.490 173.430 174.900 0.034 0.000 1.227 116 G CA -0.285 44.872 45.100 0.095 0.000 1.041 116 G HN 0.719 nan 8.290 nan 0.000 0.546 117 I N 1.632 122.143 120.570 -0.098 0.000 2.608 117 I HA 0.610 4.781 4.170 0.002 0.000 0.295 117 I C -2.350 173.679 176.117 -0.146 0.000 1.049 117 I CA -2.800 58.360 61.300 -0.233 0.000 1.063 117 I CB 2.551 40.183 38.000 -0.613 0.000 1.248 117 I HN 0.373 nan 8.210 nan 0.000 0.424 118 P HA 0.231 nan 4.420 nan 0.000 0.271 118 P C -0.159 177.070 177.300 -0.117 0.000 1.216 118 P CA -0.128 62.886 63.100 -0.143 0.000 0.776 118 P CB 0.543 32.169 31.700 -0.123 0.000 0.881 119 R N 1.954 122.317 120.500 -0.229 0.000 2.159 119 R HA -0.215 4.126 4.340 0.002 0.000 0.237 119 R C 2.034 178.344 176.300 0.017 0.000 1.131 119 R CA 1.408 57.374 56.100 -0.224 0.000 0.982 119 R CB -0.312 29.685 30.300 -0.504 0.000 0.868 119 R HN 0.616 nan 8.270 nan 0.000 0.453 120 Q N 0.602 120.397 119.800 -0.009 0.000 2.119 120 Q HA -0.116 4.225 4.340 0.002 0.000 0.201 120 Q C 2.027 178.090 176.000 0.105 0.000 0.972 120 Q CA 1.456 57.302 55.803 0.071 0.000 0.847 120 Q CB -0.013 28.742 28.738 0.029 0.000 0.903 120 Q HN 0.376 nan 8.270 nan 0.000 0.433 121 A N -0.189 122.653 122.820 0.036 0.000 1.898 121 A HA -0.115 4.206 4.320 0.002 0.000 0.216 121 A C 2.164 179.758 177.584 0.016 0.000 1.181 121 A CA 1.429 53.472 52.037 0.010 0.000 0.620 121 A CB -0.614 18.357 19.000 -0.047 0.000 0.819 121 A HN 0.299 nan 8.150 nan 0.000 0.442 122 V N -1.372 118.577 119.914 0.059 0.000 2.358 122 V HA -0.255 3.866 4.120 0.002 0.000 0.246 122 V C 2.344 178.493 176.094 0.092 0.000 1.047 122 V CA 1.994 64.339 62.300 0.075 0.000 1.035 122 V CB -1.031 30.895 31.823 0.172 0.000 0.658 122 V HN 0.711 nan 8.190 nan 0.000 0.452 123 Y N 1.670 121.991 120.300 0.034 0.000 2.165 123 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 123 Y C 2.393 178.292 175.900 -0.002 0.000 1.155 123 Y CA 2.057 60.167 58.100 0.018 0.000 1.164 123 Y CB -0.135 38.335 38.460 0.016 0.000 0.978 123 Y HN 0.382 nan 8.280 nan 0.000 0.513 124 E N -0.316 119.828 120.200 -0.093 0.000 2.481 124 E HA -0.097 4.253 4.350 0.002 0.000 0.195 124 E C 0.286 176.805 176.600 -0.135 0.000 1.047 124 E CA 0.528 56.830 56.400 -0.164 0.000 0.867 124 E CB -0.132 29.547 29.700 -0.034 0.000 0.858 124 E HN 0.385 nan 8.360 nan 0.000 0.513 125 N N 1.571 120.211 118.700 -0.100 0.000 2.725 125 N HA -0.159 4.581 4.740 0.002 0.000 0.251 125 N C -1.255 174.219 175.510 -0.059 0.000 1.031 125 N CA 0.487 53.491 53.050 -0.077 0.000 0.720 125 N CB -1.274 37.159 38.487 -0.089 0.000 0.930 125 N HN -0.061 nan 8.380 nan 0.000 0.543 126 S N 1.169 116.842 115.700 -0.046 0.000 2.552 126 S HA 0.146 4.617 4.470 0.002 0.000 0.289 126 S C -1.944 172.658 174.600 0.002 0.000 1.304 126 S CA -0.500 57.681 58.200 -0.031 0.000 1.063 126 S CB 0.694 63.890 63.200 -0.008 0.000 0.848 126 S HN 0.357 nan 8.310 nan 0.000 0.499 127 P HA 0.110 nan 4.420 nan 0.000 0.269 127 P C -0.775 176.655 177.300 0.218 0.000 1.215 127 P CA -0.320 62.843 63.100 0.104 0.000 0.780 127 P CB 0.391 32.168 31.700 0.128 0.000 0.898 128 V N 3.672 123.694 119.914 0.180 0.000 2.407 128 V HA 0.084 4.205 4.120 0.002 0.000 0.278 128 V C 0.779 176.947 176.094 0.124 0.000 1.037 128 V CA -0.706 61.711 62.300 0.196 0.000 0.900 128 V CB 0.886 32.791 31.823 0.138 0.000 0.983 128 V HN 0.422 nan 8.190 nan 0.000 0.459 129 L N 5.371 126.596 121.223 0.003 0.000 2.455 129 L HA 0.553 4.894 4.340 0.002 0.000 0.272 129 L C 1.140 177.909 176.870 -0.169 0.000 1.174 129 L CA 1.675 56.320 54.840 -0.324 0.000 0.869 129 L CB 0.318 41.997 42.059 -0.634 0.000 1.130 129 L HN 0.987 nan 8.230 nan 0.000 0.474 130 G N 2.528 111.238 108.800 -0.149 0.000 2.147 130 G HA2 -0.221 3.740 3.960 0.002 0.000 0.244 130 G HA3 -0.221 3.740 3.960 0.002 0.000 0.244 130 G C 0.154 175.031 174.900 -0.037 0.000 1.005 130 G CA 0.304 45.352 45.100 -0.087 0.000 0.713 130 G HN 1.046 nan 8.290 nan 0.000 0.515 131 S N -1.931 113.761 115.700 -0.014 0.000 2.579 131 S HA 0.711 5.182 4.470 0.002 0.000 0.272 131 S C 1.129 175.739 174.600 0.018 0.000 1.141 131 S CA 0.984 59.189 58.200 0.007 0.000 0.843 131 S CB 1.272 64.486 63.200 0.022 0.000 1.122 131 S HN 1.227 nan 8.310 nan 0.000 0.468 132 T N 0.268 114.830 114.554 0.013 0.000 3.129 132 T HA 0.315 4.666 4.350 0.002 0.000 0.251 132 T C 0.375 175.084 174.700 0.014 0.000 1.117 132 T CA 0.092 62.201 62.100 0.015 0.000 1.034 132 T CB -0.129 68.743 68.868 0.007 0.000 0.968 132 T HN 0.313 nan 8.240 nan 0.000 0.526 133 K N 2.422 122.831 120.400 0.014 0.000 2.132 133 K HA 0.549 4.870 4.320 0.002 0.000 0.241 133 K C 0.519 177.126 176.600 0.010 0.000 1.000 133 K CA -0.341 55.949 56.287 0.005 0.000 0.911 133 K CB 1.346 33.844 32.500 -0.003 0.000 1.093 133 K HN 0.438 nan 8.250 nan 0.000 0.460 134 T N -3.819 110.730 114.554 -0.009 0.000 2.910 134 T HA 0.522 4.873 4.350 0.002 0.000 0.287 134 T C 1.191 175.861 174.700 -0.050 0.000 1.050 134 T CA -0.344 61.747 62.100 -0.015 0.000 1.011 134 T CB 1.548 70.402 68.868 -0.023 0.000 1.195 134 T HN 0.366 nan 8.240 nan 0.000 0.540 135 A N 0.575 123.354 122.820 -0.069 0.000 1.940 135 A HA -0.071 4.250 4.320 0.002 0.000 0.219 135 A C 2.425 179.947 177.584 -0.104 0.000 1.176 135 A CA 1.356 53.319 52.037 -0.124 0.000 0.631 135 A CB -0.846 18.081 19.000 -0.121 0.000 0.814 135 A HN 0.864 nan 8.150 nan 0.000 0.446 136 R N -0.380 120.074 120.500 -0.075 0.000 2.148 136 R HA -0.091 4.250 4.340 0.002 0.000 0.227 136 R C 1.722 177.977 176.300 -0.074 0.000 1.103 136 R CA 1.384 57.440 56.100 -0.074 0.000 0.983 136 R CB -0.218 30.044 30.300 -0.063 0.000 0.874 136 R HN 0.677 nan 8.270 nan 0.000 0.451 137 E N 0.494 120.655 120.200 -0.065 0.000 2.371 137 E HA -0.072 4.279 4.350 0.002 0.000 0.194 137 E C 1.666 178.227 176.600 -0.064 0.000 1.012 137 E CA 0.761 57.127 56.400 -0.057 0.000 0.860 137 E CB 0.202 29.877 29.700 -0.042 0.000 0.811 137 E HN 0.503 nan 8.360 nan 0.000 0.502 138 I N -3.527 116.993 120.570 -0.083 0.000 4.181 138 I HA 0.345 4.516 4.170 0.002 0.000 0.331 138 I C 0.799 176.856 176.117 -0.100 0.000 1.312 138 I CA -0.515 60.731 61.300 -0.090 0.000 1.146 138 I CB 0.588 38.531 38.000 -0.096 0.000 1.074 138 I HN -0.225 nan 8.210 nan 0.000 0.402 139 A N 1.312 124.070 122.820 -0.105 0.000 2.340 139 A HA 0.308 4.629 4.320 0.002 0.000 0.268 139 A C -0.643 176.924 177.584 -0.028 0.000 1.100 139 A CA -0.141 51.845 52.037 -0.086 0.000 0.803 139 A CB -0.169 18.763 19.000 -0.113 0.000 1.043 139 A HN 0.579 nan 8.150 nan 0.000 0.488 140 H N 1.802 120.800 119.070 -0.120 0.000 2.683 140 H HA 0.249 4.806 4.556 0.001 0.000 0.270 140 H C 0.985 176.219 175.328 -0.156 0.000 1.201 140 H CA 0.183 56.170 56.048 -0.101 0.000 1.277 140 H CB 0.694 30.437 29.762 -0.031 0.000 1.400 140 H HN 0.809 nan 8.280 nan 0.000 0.504 141 T N 0.203 114.611 114.554 -0.244 0.000 3.113 141 T HA -0.128 4.222 4.350 0.002 0.000 0.256 141 T C 1.298 175.831 174.700 -0.278 0.000 1.131 141 T CA 0.372 62.099 62.100 -0.620 0.000 1.074 141 T CB -0.085 68.326 68.868 -0.762 0.000 0.944 141 T HN 0.582 nan 8.240 nan 0.000 0.516 142 N N 0.733 119.306 118.700 -0.212 0.000 2.336 142 N HA 0.100 4.841 4.740 0.002 0.000 0.189 142 N C 0.193 175.660 175.510 -0.072 0.000 1.113 142 N CA -0.186 52.798 53.050 -0.111 0.000 0.858 142 N CB 0.153 38.584 38.487 -0.094 0.000 0.970 142 N HN 0.302 nan 8.380 nan 0.000 0.471 143 S N 0.840 116.423 115.700 -0.195 0.000 2.461 143 S HA 0.626 5.097 4.470 0.002 0.000 0.322 143 S C -0.136 174.343 174.600 -0.203 0.000 1.063 143 S CA -0.917 57.189 58.200 -0.157 0.000 1.120 143 S CB -0.491 62.573 63.200 -0.227 0.000 0.968 143 S HN 0.335 nan 8.310 nan 0.000 0.467 144 I N 1.180 121.459 120.570 -0.485 0.000 3.322 144 I HA 0.707 4.878 4.170 0.002 0.000 0.313 144 I C -0.528 175.108 176.117 -0.802 0.000 1.129 144 I CA -1.361 59.648 61.300 -0.485 0.000 0.963 144 I CB 1.435 39.292 38.000 -0.237 0.000 1.273 144 I HN 0.484 nan 8.210 nan 0.000 0.473 145 C N 3.194 122.167 119.300 -0.546 0.000 2.369 145 C HA 0.517 4.977 4.460 0.002 0.000 0.358 145 C C -0.916 173.841 174.990 -0.388 0.000 1.274 145 C CA -1.363 57.324 59.018 -0.552 0.000 1.935 145 C CB 0.789 28.109 27.740 -0.699 0.000 2.431 145 C HN 0.748 nan 8.230 nan 0.000 0.545 146 P HA 0.004 nan 4.420 nan 0.000 0.230 146 P C 0.670 178.057 177.300 0.146 0.000 1.158 146 P CA 1.377 64.540 63.100 0.106 0.000 0.769 146 P CB -0.073 31.802 31.700 0.291 0.000 0.807 147 W N -1.350 119.987 121.300 0.062 0.000 2.518 147 W HA 0.409 5.070 4.660 0.001 0.000 0.352 147 W C -0.462 176.090 176.519 0.054 0.000 0.952 147 W CA -0.359 57.025 57.345 0.065 0.000 1.624 147 W CB -0.532 28.973 29.460 0.074 0.000 1.135 147 W HN -0.166 nan 8.180 nan 0.000 0.540 148 N N 1.300 119.877 118.700 -0.203 0.000 2.367 148 N HA 0.080 4.821 4.740 0.002 0.000 0.278 148 N C -0.152 175.242 175.510 -0.193 0.000 1.117 148 N CA 0.109 53.057 53.050 -0.169 0.000 0.867 148 N CB 1.934 40.178 38.487 -0.404 0.000 1.649 148 N HN -0.098 nan 8.380 nan 0.000 0.479 149 T N -1.512 112.983 114.554 -0.098 0.000 3.134 149 T HA 0.234 4.585 4.350 0.002 0.000 0.260 149 T C 0.079 174.687 174.700 -0.153 0.000 1.027 149 T CA -0.268 61.763 62.100 -0.115 0.000 0.913 149 T CB 0.013 68.867 68.868 -0.024 0.000 1.046 149 T HN 0.302 nan 8.240 nan 0.000 0.553 153 G N 0.601 109.430 108.800 0.049 0.000 2.636 153 G HA2 0.432 4.393 3.960 0.002 0.000 0.246 153 G HA3 0.432 4.393 3.960 0.002 0.000 0.246 153 G C -0.815 174.120 174.900 0.058 0.000 1.216 153 G CA -0.396 44.710 45.100 0.010 0.000 0.854 153 G HN 0.420 nan 8.290 nan 0.000 0.572 154 V N 1.242 121.185 119.914 0.048 0.000 2.509 154 V HA 0.155 4.276 4.120 0.002 0.000 0.284 154 V C -0.050 176.083 176.094 0.065 0.000 1.047 154 V CA -0.630 61.673 62.300 0.005 0.000 0.952 154 V CB 1.683 33.456 31.823 -0.084 0.000 0.988 154 V HN 0.743 nan 8.190 nan 0.000 0.469 155 D N 6.866 127.258 120.400 -0.014 0.000 2.365 155 D HA 0.243 4.884 4.640 0.002 0.000 0.237 155 D C -1.512 174.745 176.300 -0.072 0.000 1.190 155 D CA -2.044 51.872 54.000 -0.140 0.000 0.867 155 D CB 1.917 42.574 40.800 -0.239 0.000 1.050 155 D HN 0.239 nan 8.370 nan 0.000 0.491 156 P HA -0.073 nan 4.420 nan 0.000 0.230 156 P C 0.997 178.285 177.300 -0.020 0.000 1.158 156 P CA 0.814 63.920 63.100 0.010 0.000 0.769 156 P CB -0.063 31.658 31.700 0.035 0.000 0.807 157 T N -4.686 109.831 114.554 -0.063 0.000 3.129 157 T HA 0.117 4.468 4.350 0.002 0.000 0.251 157 T C 0.758 175.431 174.700 -0.046 0.000 1.117 157 T CA -0.020 62.048 62.100 -0.053 0.000 1.034 157 T CB -0.260 68.566 68.868 -0.071 0.000 0.968 157 T HN -0.136 nan 8.240 nan 0.000 0.526 158 K N 2.438 122.810 120.400 -0.047 0.000 2.185 158 K HA 0.378 4.699 4.320 0.002 0.000 0.269 158 K C -0.012 176.578 176.600 -0.018 0.000 0.987 158 K CA -0.382 55.882 56.287 -0.038 0.000 0.865 158 K CB 1.653 34.121 32.500 -0.052 0.000 1.090 158 K HN 0.466 nan 8.250 nan 0.000 0.450 159 E N 0.080 120.272 120.200 -0.014 0.000 2.502 159 E HA 0.030 4.381 4.350 0.002 0.000 0.261 159 E C 0.840 177.439 176.600 -0.002 0.000 0.974 159 E CA 1.091 57.488 56.400 -0.005 0.000 0.936 159 E CB 0.227 29.923 29.700 -0.007 0.000 0.926 159 E HN 0.859 nan 8.360 nan 0.000 0.459 160 G N 2.032 110.839 108.800 0.011 0.000 2.258 160 G HA2 -0.388 3.573 3.960 0.002 0.000 0.233 160 G HA3 -0.388 3.573 3.960 0.002 0.000 0.233 160 G C 1.058 175.983 174.900 0.043 0.000 1.006 160 G CA 0.513 45.627 45.100 0.023 0.000 0.620 160 G HN 0.662 nan 8.290 nan 0.000 0.511 161 A N 0.067 122.906 122.820 0.032 0.000 1.877 161 A HA 0.074 4.395 4.320 0.002 0.000 0.216 161 A C 2.172 179.827 177.584 0.119 0.000 1.186 161 A CA 2.599 54.664 52.037 0.047 0.000 0.620 161 A CB -0.491 18.529 19.000 0.033 0.000 0.822 161 A HN 0.879 nan 8.150 nan 0.000 0.443 162 Q N 0.246 120.117 119.800 0.119 0.000 2.124 162 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 162 Q C 2.158 178.233 176.000 0.124 0.000 0.977 162 Q CA 2.208 58.100 55.803 0.147 0.000 0.850 162 Q CB -0.486 28.302 28.738 0.083 0.000 0.901 162 Q HN 0.542 nan 8.270 nan 0.000 0.429 163 S N -0.587 115.161 115.700 0.079 0.000 2.382 163 S HA -0.167 4.304 4.470 0.002 0.000 0.228 163 S C 1.471 176.098 174.600 0.045 0.000 1.027 163 S CA 1.185 59.413 58.200 0.047 0.000 0.991 163 S CB -0.597 62.621 63.200 0.029 0.000 0.823 163 S HN 0.599 nan 8.310 nan 0.000 0.469 164 Y N 1.058 121.334 120.300 -0.040 0.000 2.145 164 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 164 Y C 2.012 177.879 175.900 -0.054 0.000 1.145 164 Y CA 1.374 59.418 58.100 -0.093 0.000 1.148 164 Y CB -0.646 37.709 38.460 -0.176 0.000 0.981 164 Y HN 0.192 nan 8.280 nan 0.000 0.507 165 Y N 0.826 121.118 120.300 -0.013 0.000 2.165 165 Y HA -0.255 4.295 4.550 0.001 0.000 0.286 165 Y C 2.360 178.261 175.900 0.001 0.000 1.155 165 Y CA 1.774 59.873 58.100 -0.002 0.000 1.164 165 Y CB -0.955 37.578 38.460 0.122 0.000 0.978 165 Y HN 0.231 nan 8.280 nan 0.000 0.513 166 N N -0.491 118.282 118.700 0.123 0.000 2.149 166 N HA -0.165 4.576 4.740 0.002 0.000 0.188 166 N C 2.090 177.559 175.510 -0.068 0.000 1.019 166 N CA 1.552 54.628 53.050 0.042 0.000 0.857 166 N CB -0.733 37.756 38.487 0.003 0.000 0.997 166 N HN 0.440 nan 8.380 nan 0.000 0.426 167 S N 0.546 116.137 115.700 -0.183 0.000 2.402 167 S HA 0.005 4.476 4.470 0.002 0.000 0.229 167 S C 2.026 176.359 174.600 -0.445 0.000 1.021 167 S CA 0.478 58.503 58.200 -0.292 0.000 0.974 167 S CB -0.510 62.513 63.200 -0.295 0.000 0.800 167 S HN 0.222 nan 8.310 nan 0.000 0.484 168 L N -0.673 120.221 121.223 -0.547 0.000 2.005 168 L HA 0.028 4.369 4.340 0.002 0.000 0.207 168 L C 2.494 178.653 176.870 -1.185 0.000 1.072 168 L CA 1.564 55.867 54.840 -0.893 0.000 0.744 168 L CB -0.737 40.897 42.059 -0.709 0.000 0.895 168 L HN 0.275 nan 8.230 nan 0.000 0.433 169 F N 0.084 119.730 119.950 -0.507 0.000 2.293 169 F HA -0.116 4.411 4.527 0.001 0.000 0.300 169 F C 2.649 178.287 175.800 -0.271 0.000 1.086 169 F CA 0.735 58.556 58.000 -0.299 0.000 1.375 169 F CB -0.293 38.661 39.000 -0.077 0.000 1.045 169 F HN 0.054 nan 8.300 nan 0.000 0.516 170 E N 0.135 120.228 120.200 -0.178 0.000 2.072 170 E HA -0.183 4.168 4.350 0.002 0.000 0.191 170 E C 2.313 178.733 176.600 -0.301 0.000 0.985 170 E CA 0.774 57.067 56.400 -0.178 0.000 0.801 170 E CB -0.732 28.866 29.700 -0.170 0.000 0.750 170 E HN 0.297 nan 8.360 nan 0.000 0.452 171 L N 0.751 121.655 121.223 -0.532 0.000 2.012 171 L HA -0.218 4.123 4.340 0.002 0.000 0.210 171 L C 2.233 178.596 176.870 -0.846 0.000 1.073 171 L CA 1.732 56.101 54.840 -0.784 0.000 0.748 171 L CB -0.861 40.603 42.059 -0.992 0.000 0.891 171 L HN 0.084 nan 8.230 nan 0.000 0.431 172 Y N -0.275 119.697 120.300 -0.546 0.000 2.224 172 Y HA -0.065 4.486 4.550 0.001 0.000 0.289 172 Y C 2.578 178.478 175.900 0.000 0.000 1.146 172 Y CA 0.584 58.536 58.100 -0.247 0.000 1.182 172 Y CB -1.737 36.631 38.460 -0.154 0.000 0.983 172 Y HN 0.282 nan 8.280 nan 0.000 0.524 173 A N 0.138 123.013 122.820 0.091 0.000 1.877 173 A HA -0.260 4.061 4.320 0.002 0.000 0.216 173 A C 2.171 179.828 177.584 0.121 0.000 1.186 173 A CA 1.830 53.942 52.037 0.124 0.000 0.620 173 A CB -0.822 18.223 19.000 0.075 0.000 0.822 173 A HN 0.512 nan 8.150 nan 0.000 0.443 174 Q N -1.626 118.186 119.800 0.020 0.000 2.170 174 Q HA -0.179 4.161 4.340 0.002 0.000 0.203 174 Q C 1.407 177.565 176.000 0.263 0.000 0.976 174 Q CA 1.288 57.133 55.803 0.069 0.000 0.858 174 Q CB -0.145 28.572 28.738 -0.035 0.000 0.907 174 Q HN 0.897 nan 8.270 nan 0.000 0.433 175 W N -0.303 121.097 121.300 0.167 0.000 3.180 175 W HA 0.263 4.923 4.660 0.001 0.000 0.254 175 W C 1.018 177.668 176.519 0.218 0.000 1.318 175 W CA 0.801 58.263 57.345 0.195 0.000 1.608 175 W CB -0.494 29.130 29.460 0.273 0.000 1.124 175 W HN 0.255 nan 8.180 nan 0.000 0.694 176 G N 0.730 109.788 108.800 0.430 0.000 2.176 176 G HA2 -0.278 3.683 3.960 0.002 0.000 0.252 176 G HA3 -0.278 3.683 3.960 0.002 0.000 0.252 176 G C 0.114 175.328 174.900 0.523 0.000 1.024 176 G CA 0.129 45.491 45.100 0.437 0.000 0.755 176 G HN 0.010 nan 8.290 nan 0.000 0.507 177 V N 0.443 120.657 119.914 0.501 0.000 2.740 177 V HA 0.220 4.341 4.120 0.002 0.000 0.303 177 V C 1.048 177.366 176.094 0.374 0.000 1.054 177 V CA 0.816 63.385 62.300 0.449 0.000 1.106 177 V CB 1.306 33.325 31.823 0.327 0.000 0.957 177 V HN 0.370 nan 8.190 nan 0.000 0.486 178 D N 2.297 122.926 120.400 0.381 0.000 2.449 178 D HA 0.187 4.828 4.640 0.002 0.000 0.210 178 D C -0.255 176.303 176.300 0.430 0.000 1.094 178 D CA 0.569 54.805 54.000 0.394 0.000 0.846 178 D CB 1.165 42.239 40.800 0.457 0.000 1.003 178 D HN 0.428 nan 8.370 nan 0.000 0.504 179 F N 1.266 121.294 119.950 0.131 0.000 2.615 179 F HA 0.385 4.913 4.527 0.001 0.000 0.312 179 F C -2.082 173.688 175.800 -0.051 0.000 1.119 179 F CA -0.773 57.229 58.000 0.003 0.000 0.979 179 F CB 1.576 40.484 39.000 -0.153 0.000 1.266 179 F HN -0.378 nan 8.300 nan 0.000 0.444 180 V N 5.498 125.101 119.914 -0.519 0.000 2.577 180 V HA 0.444 4.565 4.120 0.002 0.000 0.303 180 V C -0.861 174.818 176.094 -0.691 0.000 1.042 180 V CA -0.960 61.103 62.300 -0.394 0.000 0.872 180 V CB 1.885 33.695 31.823 -0.022 0.000 0.998 180 V HN 0.744 nan 8.190 nan 0.000 0.423 181 K N 3.436 123.490 120.400 -0.576 0.000 2.206 181 K HA 0.734 5.055 4.320 0.002 0.000 0.264 181 K C -1.248 175.179 176.600 -0.289 0.000 0.967 181 K CA -0.475 55.480 56.287 -0.553 0.000 0.844 181 K CB 1.816 33.826 32.500 -0.816 0.000 1.099 181 K HN 0.495 nan 8.250 nan 0.000 0.441 182 V N 4.406 124.224 119.914 -0.159 0.000 2.350 182 V HA 0.201 4.322 4.120 0.002 0.000 0.276 182 V C -0.294 175.805 176.094 0.010 0.000 1.028 182 V CA -0.866 61.426 62.300 -0.013 0.000 0.860 182 V CB 1.197 33.037 31.823 0.028 0.000 0.990 182 V HN 0.836 nan 8.190 nan 0.000 0.453 183 D N 2.772 123.226 120.400 0.089 0.000 2.388 183 D HA 0.268 4.909 4.640 0.002 0.000 0.254 183 D C 0.499 176.887 176.300 0.146 0.000 1.111 183 D CA 0.027 54.129 54.000 0.169 0.000 0.993 183 D CB 0.904 41.895 40.800 0.319 0.000 1.118 183 D HN 0.772 nan 8.370 nan 0.000 0.502 184 D N -0.075 120.452 120.400 0.211 0.000 2.746 184 D HA -0.154 4.487 4.640 0.002 0.000 0.236 184 D C 0.413 176.816 176.300 0.173 0.000 1.129 184 D CA 0.179 54.251 54.000 0.120 0.000 0.691 184 D CB -0.758 39.965 40.800 -0.130 0.000 1.077 184 D HN 0.199 nan 8.370 nan 0.000 0.432 185 I N -0.485 120.199 120.570 0.191 0.000 3.081 185 I HA 0.228 4.399 4.170 0.002 0.000 0.274 185 I C 1.774 177.994 176.117 0.173 0.000 1.178 185 I CA 0.741 62.170 61.300 0.215 0.000 1.460 185 I CB -1.224 36.828 38.000 0.086 0.000 1.137 185 I HN 0.339 nan 8.210 nan 0.000 0.443 186 A N 1.485 124.384 122.820 0.132 0.000 2.386 186 A HA 0.575 4.896 4.320 0.002 0.000 0.248 186 A C 0.684 178.301 177.584 0.056 0.000 1.082 186 A CA 0.062 52.143 52.037 0.074 0.000 0.789 186 A CB 0.131 19.184 19.000 0.088 0.000 1.025 186 A HN 0.299 nan 8.150 nan 0.000 0.490 187 A N 1.265 124.087 122.820 0.003 0.000 2.448 187 A HA 0.561 4.882 4.320 0.002 0.000 0.239 187 A C 0.829 178.463 177.584 0.083 0.000 1.080 187 A CA 0.541 52.580 52.037 0.002 0.000 0.779 187 A CB -0.243 18.744 19.000 -0.022 0.000 1.026 187 A HN 2.255 nan 8.150 nan 0.000 0.499 188 S N -0.074 115.689 115.700 0.105 0.000 2.790 188 S HA 0.497 4.968 4.470 0.002 0.000 0.292 188 S C 0.770 175.396 174.600 0.045 0.000 1.197 188 S CA -0.143 58.130 58.200 0.122 0.000 0.851 188 S CB 0.897 64.236 63.200 0.232 0.000 1.217 188 S HN 0.822 nan 8.310 nan 0.000 0.526 189 R N -0.351 120.165 120.500 0.027 0.000 2.103 189 R HA 0.034 4.374 4.340 0.002 0.000 0.242 189 R C 1.229 177.444 176.300 -0.142 0.000 1.142 189 R CA 1.890 57.967 56.100 -0.038 0.000 0.960 189 R CB -0.574 29.714 30.300 -0.021 0.000 0.858 189 R HN 0.733 nan 8.270 nan 0.000 0.439 190 L N -0.565 120.477 121.223 -0.303 0.000 2.640 190 L HA 0.203 4.544 4.340 0.002 0.000 0.230 190 L C -0.441 175.785 176.870 -1.074 0.000 1.123 190 L CA -0.257 54.174 54.840 -0.681 0.000 0.900 190 L CB 0.462 42.023 42.059 -0.829 0.000 1.146 190 L HN 0.092 nan 8.230 nan 0.000 0.484 191 Y N -0.968 119.343 120.300 0.018 0.000 2.406 191 Y HA 0.373 4.924 4.550 0.002 0.000 0.340 191 Y C -0.205 175.640 175.900 -0.093 0.000 0.975 191 Y CA -1.859 56.245 58.100 0.007 0.000 1.056 191 Y CB 0.894 39.418 38.460 0.106 0.000 1.210 191 Y HN -0.137 nan 8.280 nan 0.000 0.448 192 D N 1.149 121.535 120.400 -0.023 0.000 2.362 192 D HA 0.106 4.746 4.640 0.002 0.000 0.242 192 D C -0.017 176.086 176.300 -0.327 0.000 1.132 192 D CA 0.025 53.958 54.000 -0.112 0.000 0.907 192 D CB 0.805 41.573 40.800 -0.053 0.000 1.195 192 D HN 0.472 nan 8.370 nan 0.000 0.429 193 T N 1.824 116.244 114.554 -0.223 0.000 2.933 193 T HA -0.060 4.291 4.350 0.002 0.000 0.306 193 T C 0.458 174.995 174.700 -0.272 0.000 1.045 193 T CA 0.172 62.130 62.100 -0.236 0.000 1.143 193 T CB 0.026 68.840 68.868 -0.091 0.000 1.003 193 T HN 0.209 nan 8.240 nan 0.000 0.540 194 H N 4.476 123.576 119.070 0.051 0.000 2.855 194 H HA 0.180 4.737 4.556 0.002 0.000 0.238 194 H C 1.183 176.528 175.328 0.028 0.000 1.847 194 H CA -0.283 55.797 56.048 0.055 0.000 1.368 194 H CB -0.309 29.490 29.762 0.062 0.000 1.758 194 H HN 0.540 nan 8.280 nan 0.000 0.546 195 L N -0.085 121.185 121.223 0.078 0.000 2.093 195 L HA -0.130 4.211 4.340 0.002 0.000 0.208 195 L C 2.205 179.099 176.870 0.039 0.000 1.085 195 L CA 0.948 55.810 54.840 0.037 0.000 0.755 195 L CB 0.043 42.110 42.059 0.013 0.000 0.904 195 L HN 0.289 nan 8.230 nan 0.000 0.435 196 E N 0.369 120.609 120.200 0.066 0.000 2.106 196 E HA -0.194 4.157 4.350 0.002 0.000 0.192 196 E C 2.033 178.664 176.600 0.052 0.000 0.984 196 E CA 1.048 57.480 56.400 0.054 0.000 0.806 196 E CB -0.046 29.695 29.700 0.069 0.000 0.750 196 E HN 0.549 nan 8.360 nan 0.000 0.458 197 E N 0.381 120.632 120.200 0.085 0.000 2.152 197 E HA -0.061 4.290 4.350 0.002 0.000 0.192 197 E C 2.232 178.780 176.600 -0.088 0.000 0.983 197 E CA 0.278 56.708 56.400 0.051 0.000 0.818 197 E CB -0.051 29.728 29.700 0.132 0.000 0.758 197 E HN 0.208 nan 8.360 nan 0.000 0.467 198 I N 1.360 121.905 120.570 -0.041 0.000 2.163 198 I HA -0.264 3.907 4.170 0.002 0.000 0.243 198 I C 1.297 177.342 176.117 -0.120 0.000 1.085 198 I CA 1.165 62.413 61.300 -0.088 0.000 1.347 198 I CB -0.181 37.788 38.000 -0.052 0.000 1.044 198 I HN 0.006 nan 8.210 nan 0.000 0.408 202 Q N 1.433 121.043 119.800 -0.316 0.000 2.096 202 Q HA -0.128 4.212 4.340 0.002 0.000 0.204 202 Q C 2.002 177.859 176.000 -0.238 0.000 0.982 202 Q CA 1.517 57.164 55.803 -0.260 0.000 0.850 202 Q CB 0.045 28.680 28.738 -0.171 0.000 0.901 202 Q HN 0.346 nan 8.270 nan 0.000 0.422 203 R N 0.043 120.428 120.500 -0.192 0.000 2.090 203 R HA 0.002 4.343 4.340 0.002 0.000 0.228 203 R C 2.091 178.291 176.300 -0.167 0.000 1.110 203 R CA 1.144 57.159 56.100 -0.141 0.000 0.973 203 R CB -0.794 29.453 30.300 -0.088 0.000 0.869 203 R HN 0.261 nan 8.270 nan 0.000 0.440 204 A N 1.248 123.929 122.820 -0.232 0.000 1.902 204 A HA -0.106 4.214 4.320 0.002 0.000 0.217 204 A C 2.229 179.620 177.584 -0.323 0.000 1.181 204 A CA 1.136 53.039 52.037 -0.223 0.000 0.623 204 A CB -0.505 18.391 19.000 -0.174 0.000 0.818 204 A HN 0.264 nan 8.150 nan 0.000 0.443 205 I N -0.877 119.340 120.570 -0.588 0.000 2.439 205 I HA -0.250 3.921 4.170 0.002 0.000 0.251 205 I C 2.547 178.560 176.117 -0.173 0.000 1.139 205 I CA 1.174 62.207 61.300 -0.445 0.000 1.438 205 I CB -0.151 37.518 38.000 -0.552 0.000 1.085 205 I HN 0.433 nan 8.210 nan 0.000 0.427 206 Q N 0.268 119.969 119.800 -0.164 0.000 2.170 206 Q HA -0.152 4.189 4.340 0.002 0.000 0.203 206 Q C 2.075 178.039 176.000 -0.059 0.000 0.976 206 Q CA 1.593 57.342 55.803 -0.090 0.000 0.858 206 Q CB -0.135 28.552 28.738 -0.086 0.000 0.907 206 Q HN 0.615 nan 8.270 nan 0.000 0.433 207 A N 0.197 122.978 122.820 -0.065 0.000 2.208 207 A HA -0.066 4.255 4.320 0.002 0.000 0.209 207 A C 2.136 179.709 177.584 -0.018 0.000 1.161 207 A CA 0.713 52.727 52.037 -0.038 0.000 0.782 207 A CB -0.574 18.402 19.000 -0.040 0.000 0.816 207 A HN 0.677 nan 8.150 nan 0.000 0.477 208 C N -2.926 116.373 119.300 -0.002 0.000 2.500 208 C HA 0.462 4.923 4.460 0.002 0.000 0.273 208 C C 1.911 176.916 174.990 0.025 0.000 1.428 208 C CA 0.295 59.330 59.018 0.028 0.000 1.766 208 C CB -1.041 26.760 27.740 0.101 0.000 1.817 208 C HN 1.521 nan 8.230 nan 0.000 0.543 209 G N 0.490 109.303 108.800 0.021 0.000 2.157 209 G HA2 -0.226 3.735 3.960 0.002 0.000 0.239 209 G HA3 -0.226 3.735 3.960 0.002 0.000 0.239 209 G C 0.009 174.931 174.900 0.038 0.000 0.982 209 G CA 0.316 45.429 45.100 0.022 0.000 0.650 209 G HN 0.953 nan 8.290 nan 0.000 0.527 210 R N 0.444 120.978 120.500 0.057 0.000 2.604 210 R HA 0.579 4.920 4.340 0.002 0.000 0.281 210 R C -2.147 174.202 176.300 0.081 0.000 1.020 210 R CA -1.334 54.811 56.100 0.074 0.000 0.899 210 R CB 1.438 31.802 30.300 0.106 0.000 1.205 210 R HN 0.081 nan 8.270 nan 0.000 0.450 214 L N 3.396 124.524 121.223 -0.158 0.000 2.307 214 L HA 0.907 5.248 4.340 0.002 0.000 0.284 214 L C 0.037 176.738 176.870 -0.281 0.000 1.023 214 L CA 0.496 55.184 54.840 -0.254 0.000 0.810 214 L CB 1.852 43.800 42.059 -0.185 0.000 1.231 214 L HN 0.777 nan 8.230 nan 0.000 0.423 215 S N 4.877 120.334 115.700 -0.405 0.000 2.561 215 S HA 0.619 5.090 4.470 0.002 0.000 0.303 215 S C 0.111 174.580 174.600 -0.220 0.000 1.110 215 S CA -0.588 57.451 58.200 -0.267 0.000 1.034 215 S CB 0.800 63.836 63.200 -0.273 0.000 1.010 215 S HN 0.776 nan 8.310 nan 0.000 0.482 216 L N 3.093 124.219 121.223 -0.161 0.000 3.076 216 L HA 0.431 4.772 4.340 0.002 0.000 0.271 216 L C 1.240 178.026 176.870 -0.140 0.000 1.152 216 L CA 0.070 54.827 54.840 -0.139 0.000 0.996 216 L CB -0.022 41.953 42.059 -0.140 0.000 1.453 216 L HN 0.730 nan 8.230 nan 0.000 0.571 217 S N 2.949 118.538 115.700 -0.184 0.000 2.474 217 S HA 0.512 4.983 4.470 0.002 0.000 0.276 217 S C -2.102 172.418 174.600 -0.133 0.000 1.227 217 S CA -1.245 56.791 58.200 -0.274 0.000 1.050 217 S CB -0.320 62.597 63.200 -0.471 0.000 0.939 217 S HN -0.089 nan 8.310 nan 0.000 0.490 218 P HA 0.344 nan 4.420 nan 0.000 0.274 218 P C 0.688 177.969 177.300 -0.033 0.000 1.231 218 P CA -0.154 62.920 63.100 -0.043 0.000 0.790 218 P CB 0.791 32.490 31.700 -0.002 0.000 0.951 219 G N 1.940 110.683 108.800 -0.095 0.000 2.514 219 G HA2 0.287 4.248 3.960 0.002 0.000 0.245 219 G HA3 0.287 4.248 3.960 0.002 0.000 0.245 219 G C -2.305 172.486 174.900 -0.182 0.000 1.488 219 G CA -1.050 43.915 45.100 -0.225 0.000 1.063 219 G HN 0.372 nan 8.290 nan 0.000 0.557 220 P HA 0.288 nan 4.420 nan 0.000 0.262 220 P C -0.033 177.266 177.300 -0.002 0.000 1.182 220 P CA 0.113 63.140 63.100 -0.122 0.000 0.761 220 P CB 0.581 32.122 31.700 -0.265 0.000 0.795 221 A N 6.732 129.617 122.820 0.109 0.000 2.406 221 A HA 0.402 4.723 4.320 0.002 0.000 0.243 221 A C -1.955 175.651 177.584 0.037 0.000 1.082 221 A CA -1.126 50.950 52.037 0.064 0.000 0.786 221 A CB -0.990 18.052 19.000 0.071 0.000 1.029 221 A HN 0.411 nan 8.150 nan 0.000 0.495 222 P HA 0.362 nan 4.420 nan 0.000 0.269 222 P C -0.873 176.445 177.300 0.029 0.000 1.215 222 P CA 0.183 63.298 63.100 0.025 0.000 0.780 222 P CB 0.689 32.403 31.700 0.024 0.000 0.898 223 I N 0.351 120.938 120.570 0.029 0.000 2.828 223 I HA 0.321 4.492 4.170 0.002 0.000 0.302 223 I C 0.653 176.788 176.117 0.031 0.000 1.101 223 I CA -1.148 60.172 61.300 0.032 0.000 1.031 223 I CB 2.169 40.190 38.000 0.035 0.000 1.231 223 I HN 0.339 nan 8.210 nan 0.000 0.427 237 R N 1.347 121.356 120.500 -0.819 0.000 2.357 237 R HA -0.002 4.339 4.340 0.002 0.000 0.202 237 R C 1.819 177.918 176.300 -0.335 0.000 1.047 237 R CA 1.253 56.804 56.100 -0.915 0.000 1.034 237 R CB -0.132 29.654 30.300 -0.857 0.000 0.875 237 R HN 0.097 nan 8.270 nan 0.000 0.473 238 I N 0.777 121.245 120.570 -0.170 0.000 2.614 238 I HA -0.162 4.009 4.170 0.002 0.000 0.258 238 I C 1.131 177.247 176.117 -0.002 0.000 1.189 238 I CA 1.057 62.323 61.300 -0.055 0.000 1.462 238 I CB -0.051 37.944 38.000 -0.008 0.000 1.092 238 I HN -0.049 nan 8.210 nan 0.000 0.442 239 T N -0.014 114.566 114.554 0.043 0.000 2.932 239 T HA -0.071 4.280 4.350 0.002 0.000 0.312 239 T C 0.873 175.608 174.700 0.058 0.000 1.071 239 T CA -0.014 62.139 62.100 0.088 0.000 1.128 239 T CB 0.365 69.380 68.868 0.246 0.000 0.984 239 T HN 0.218 nan 8.240 nan 0.000 0.549 240 D N 1.799 122.201 120.400 0.003 0.000 2.348 240 D HA 0.085 4.726 4.640 0.002 0.000 0.211 240 D C 0.076 176.403 176.300 0.046 0.000 0.998 240 D CA 0.254 54.253 54.000 -0.001 0.000 0.873 240 D CB 0.124 40.885 40.800 -0.065 0.000 0.925 240 D HN 0.562 nan 8.370 nan 0.000 0.524 241 D N 0.317 120.773 120.400 0.094 0.000 2.414 241 D HA -0.006 4.635 4.640 0.002 0.000 0.242 241 D C -0.004 176.428 176.300 0.220 0.000 1.129 241 D CA -0.159 53.904 54.000 0.105 0.000 0.885 241 D CB 0.643 41.548 40.800 0.175 0.000 1.198 241 D HN -0.045 nan 8.370 nan 0.000 0.437 242 F N 2.109 122.032 119.950 -0.044 0.000 2.443 242 F HA 0.372 4.900 4.527 0.001 0.000 0.353 242 F C -0.656 175.047 175.800 -0.163 0.000 1.101 242 F CA -0.108 57.912 58.000 0.034 0.000 1.226 242 F CB 0.469 39.511 39.000 0.070 0.000 1.140 242 F HN 0.305 nan 8.300 nan 0.000 0.557 243 W N 3.165 124.046 121.300 -0.698 0.000 3.038 243 W HA 0.199 4.860 4.660 0.001 0.000 0.347 243 W C -0.805 175.231 176.519 -0.806 0.000 1.219 243 W CA -0.786 56.232 57.345 -0.545 0.000 1.142 243 W CB 0.731 30.053 29.460 -0.230 0.000 1.484 243 W HN 0.452 nan 8.180 nan 0.000 0.586 244 D N 1.490 121.677 120.400 -0.356 0.000 2.541 244 D HA 0.058 4.699 4.640 0.002 0.000 0.231 244 D C -0.776 175.092 176.300 -0.721 0.000 1.163 244 D CA 0.418 53.799 54.000 -1.031 0.000 1.077 244 D CB 0.085 40.422 40.800 -0.771 0.000 1.110 244 D HN 0.393 nan 8.370 nan 0.000 0.499 245 D N 0.792 120.935 120.400 -0.429 0.000 2.891 245 D HA 0.043 4.684 4.640 0.002 0.000 0.224 245 D C 0.534 177.086 176.300 0.419 0.000 1.321 245 D CA -0.832 53.224 54.000 0.094 0.000 0.929 245 D CB 0.776 41.748 40.800 0.286 0.000 1.551 245 D HN 0.256 nan 8.370 nan 0.000 0.574 246 W N 3.857 125.379 121.300 0.371 0.000 2.321 246 W HA -0.245 4.416 4.660 0.001 0.000 0.306 246 W C 1.566 178.260 176.519 0.292 0.000 1.217 246 W CA 1.888 59.462 57.345 0.381 0.000 1.257 246 W CB -0.221 29.382 29.460 0.238 0.000 1.145 246 W HN 0.548 nan 8.180 nan 0.000 0.509 247 S N 0.685 116.421 115.700 0.060 0.000 2.399 247 S HA -0.215 4.256 4.470 0.002 0.000 0.231 247 S C 1.952 176.549 174.600 -0.004 0.000 1.022 247 S CA 1.432 59.584 58.200 -0.079 0.000 0.983 247 S CB -0.990 62.223 63.200 0.021 0.000 0.803 247 S HN 0.381 nan 8.310 nan 0.000 0.480 248 L N -0.005 121.283 121.223 0.108 0.000 2.109 248 L HA 0.050 4.391 4.340 0.002 0.000 0.207 248 L C 2.620 179.708 176.870 0.362 0.000 1.086 248 L CA 0.800 55.772 54.840 0.220 0.000 0.760 248 L CB -0.590 41.600 42.059 0.217 0.000 0.910 248 L HN 0.321 nan 8.230 nan 0.000 0.437 249 L N -0.743 120.688 121.223 0.347 0.000 2.056 249 L HA -0.236 4.104 4.340 0.002 0.000 0.207 249 L C 2.488 179.333 176.870 -0.041 0.000 1.078 249 L CA 1.712 56.739 54.840 0.310 0.000 0.749 249 L CB -0.835 41.370 42.059 0.244 0.000 0.901 249 L HN 0.162 nan 8.230 nan 0.000 0.433 250 Y N 0.478 120.363 120.300 -0.692 0.000 2.114 250 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 250 Y C 1.749 177.589 175.900 -0.099 0.000 1.165 250 Y CA 1.690 59.428 58.100 -0.604 0.000 1.148 250 Y CB -0.620 37.355 38.460 -0.809 0.000 0.972 250 Y HN 0.260 nan 8.280 nan 0.000 0.504 254 E N 1.238 121.414 120.200 -0.040 0.000 2.150 254 E HA -0.127 4.224 4.350 0.002 0.000 0.193 254 E C 1.942 178.513 176.600 -0.048 0.000 0.985 254 E CA 1.404 57.769 56.400 -0.059 0.000 0.814 254 E CB 0.124 29.794 29.700 -0.050 0.000 0.752 254 E HN 0.333 nan 8.360 nan 0.000 0.466 255 R N -0.300 120.165 120.500 -0.058 0.000 2.092 255 R HA -0.088 4.253 4.340 0.002 0.000 0.231 255 R C 2.560 178.856 176.300 -0.007 0.000 1.119 255 R CA 1.411 57.492 56.100 -0.033 0.000 0.970 255 R CB -0.374 29.881 30.300 -0.074 0.000 0.864 255 R HN 0.299 nan 8.270 nan 0.000 0.440 256 C N 0.751 119.999 119.300 -0.087 0.000 2.446 256 C HA -0.064 4.397 4.460 0.002 0.000 0.277 256 C C 2.289 177.390 174.990 0.185 0.000 1.275 256 C CA 0.702 59.720 59.018 -0.000 0.000 1.727 256 C CB -0.680 26.952 27.740 -0.181 0.000 2.010 256 C HN 0.519 nan 8.230 nan 0.000 0.486 257 E N 0.404 120.625 120.200 0.034 0.000 2.058 257 E HA -0.197 4.154 4.350 0.002 0.000 0.194 257 E C 2.122 178.652 176.600 -0.117 0.000 0.997 257 E CA 1.510 57.767 56.400 -0.238 0.000 0.801 257 E CB -0.198 29.165 29.700 -0.562 0.000 0.746 257 E HN 0.473 nan 8.360 nan 0.000 0.450 258 V N 0.210 120.113 119.914 -0.019 0.000 2.358 258 V HA -0.226 3.895 4.120 0.002 0.000 0.246 258 V C 1.892 178.081 176.094 0.159 0.000 1.047 258 V CA 1.795 64.120 62.300 0.041 0.000 1.035 258 V CB -0.552 31.332 31.823 0.101 0.000 0.658 258 V HN 0.462 nan 8.190 nan 0.000 0.452 259 W N 1.205 122.527 121.300 0.037 0.000 2.338 259 W HA -0.166 4.495 4.660 0.002 0.000 0.304 259 W C 2.413 178.958 176.519 0.044 0.000 1.212 259 W CA 1.803 59.190 57.345 0.070 0.000 1.264 259 W CB 0.028 29.494 29.460 0.010 0.000 1.142 259 W HN 0.176 nan 8.180 nan 0.000 0.512 260 E N 0.385 120.707 120.200 0.203 0.000 2.268 260 E HA -0.201 4.150 4.350 0.002 0.000 0.195 260 E C 1.717 178.231 176.600 -0.144 0.000 0.995 260 E CA 1.600 58.033 56.400 0.055 0.000 0.836 260 E CB -0.476 29.329 29.700 0.174 0.000 0.763 260 E HN 0.559 nan 8.360 nan 0.000 0.491 261 K N 0.145 120.421 120.400 -0.207 0.000 2.387 261 K HA 0.045 4.365 4.320 0.002 0.000 0.198 261 K C 0.502 176.824 176.600 -0.463 0.000 1.022 261 K CA 0.010 56.120 56.287 -0.296 0.000 1.128 261 K CB 0.258 32.586 32.500 -0.287 0.000 0.853 261 K HN -0.050 nan 8.250 nan 0.000 0.523 262 H N 0.454 119.394 119.070 -0.217 0.000 2.517 262 H HA 0.222 4.779 4.556 0.001 0.000 0.346 262 H C 1.324 176.483 175.328 -0.281 0.000 1.222 262 H CA -0.580 55.329 56.048 -0.232 0.000 1.314 262 H CB 1.368 30.987 29.762 -0.237 0.000 1.609 262 H HN -0.051 nan 8.280 nan 0.000 0.571 263 I N 0.114 120.646 120.570 -0.064 0.000 2.333 263 I HA -0.047 4.124 4.170 0.002 0.000 0.246 263 I C 1.514 177.507 176.117 -0.206 0.000 1.106 263 I CA 0.970 62.194 61.300 -0.126 0.000 1.411 263 I CB -0.076 37.881 38.000 -0.072 0.000 1.082 263 I HN 0.517 nan 8.210 nan 0.000 0.420 264 G N 1.156 109.828 108.800 -0.214 0.000 2.985 264 G HA2 0.243 4.204 3.960 0.002 0.000 0.282 264 G HA3 0.243 4.204 3.960 0.002 0.000 0.282 264 G C 0.644 175.283 174.900 -0.435 0.000 0.791 264 G CA 0.130 45.109 45.100 -0.202 0.000 1.934 264 G HN 0.398 nan 8.290 nan 0.000 0.563 265 T N -2.006 112.196 114.554 -0.587 0.000 3.209 265 T HA 0.174 4.525 4.350 0.002 0.000 0.295 265 T C 1.630 175.960 174.700 -0.615 0.000 0.977 265 T CA 0.445 61.992 62.100 -0.922 0.000 0.922 265 T CB 0.817 69.087 68.868 -0.997 0.000 1.152 265 T HN 0.298 nan 8.240 nan 0.000 0.527 266 G N 2.604 111.084 108.800 -0.533 0.000 3.229 266 G HA2 0.273 4.234 3.960 0.002 0.000 0.214 266 G HA3 0.273 4.234 3.960 0.002 0.000 0.214 266 G C 0.286 175.014 174.900 -0.286 0.000 1.256 266 G CA -0.199 44.718 45.100 -0.305 0.000 1.042 266 G HN 0.868 nan 8.290 nan 0.000 0.497 267 H N -3.751 115.269 119.070 -0.083 0.000 3.014 267 H HA 0.200 4.757 4.556 0.001 0.000 0.337 267 H C -1.036 174.246 175.328 -0.077 0.000 1.320 267 H CA -1.830 54.075 56.048 -0.238 0.000 1.128 267 H CB 0.111 29.815 29.762 -0.097 0.000 1.862 267 H HN 0.150 nan 8.280 nan 0.000 0.536 268 W N 1.908 123.316 121.300 0.181 0.000 2.193 268 W HA 0.209 4.870 4.660 0.001 0.000 0.338 268 W C -2.019 174.409 176.519 -0.151 0.000 1.310 268 W CA -1.503 55.854 57.345 0.020 0.000 1.243 268 W CB 0.104 29.548 29.460 -0.027 0.000 1.165 268 W HN 0.296 nan 8.180 nan 0.000 0.566 269 P HA -0.041 nan 4.420 nan 0.000 0.277 269 P C -0.528 176.426 177.300 -0.577 0.000 1.354 269 P CA -0.023 62.515 63.100 -0.937 0.000 0.891 269 P CB 0.733 31.578 31.700 -1.424 0.000 1.058 270 D N 3.093 123.249 120.400 -0.407 0.000 2.374 270 D HA 0.048 4.689 4.640 0.002 0.000 0.240 270 D C 0.619 176.629 176.300 -0.484 0.000 1.229 270 D CA -0.312 53.488 54.000 -0.333 0.000 0.895 270 D CB 0.061 40.775 40.800 -0.143 0.000 1.046 270 D HN 0.237 nan 8.370 nan 0.000 0.498 271 C N 3.033 121.881 119.300 -0.754 0.000 2.514 271 C HA 0.479 4.940 4.460 0.002 0.000 0.271 271 C C 1.327 175.951 174.990 -0.610 0.000 1.399 271 C CA 0.649 59.025 59.018 -1.069 0.000 1.765 271 C CB -1.350 24.952 27.740 -2.398 0.000 1.893 271 C HN 0.854 nan 8.230 nan 0.000 0.531 275 P HA 0.346 nan 4.420 nan 0.000 0.241 275 P C -0.859 176.300 177.300 -0.235 0.000 1.780 275 P CA 0.039 62.998 63.100 -0.234 0.000 1.111 275 P CB 0.412 32.002 31.700 -0.184 0.000 1.852 276 L N 1.374 122.323 121.223 -0.457 0.000 2.323 276 L HA 0.701 5.042 4.340 0.002 0.000 0.265 276 L C 1.247 177.770 176.870 -0.578 0.000 1.012 276 L CA -0.411 54.175 54.840 -0.424 0.000 0.820 276 L CB 1.836 43.653 42.059 -0.402 0.000 1.334 276 L HN 0.471 nan 8.230 nan 0.000 0.427 277 G N 0.482 108.853 108.800 -0.715 0.000 2.574 277 G HA2 -0.333 3.628 3.960 0.002 0.000 0.286 277 G HA3 -0.333 3.628 3.960 0.002 0.000 0.286 277 G C -0.253 173.933 174.900 -1.189 0.000 1.212 277 G CA 0.250 44.590 45.100 -1.266 0.000 0.979 277 G HN 0.887 nan 8.290 nan 0.000 0.557 278 H N 1.193 119.850 119.070 -0.688 0.000 2.705 278 H HA 0.584 5.141 4.556 0.001 0.000 0.291 278 H C 0.766 175.965 175.328 -0.215 0.000 1.085 278 H CA -0.305 55.582 56.048 -0.267 0.000 1.357 278 H CB -0.083 29.696 29.762 0.028 0.000 1.419 278 H HN 0.660 nan 8.280 nan 0.000 0.462 279 I N 0.196 120.708 120.570 -0.096 0.000 3.239 279 I HA 0.559 4.730 4.170 0.002 0.000 0.314 279 I C 0.777 176.800 176.117 -0.157 0.000 1.126 279 I CA -0.758 60.427 61.300 -0.193 0.000 0.973 279 I CB 1.961 39.899 38.000 -0.103 0.000 1.252 279 I HN 0.719 nan 8.210 nan 0.000 0.463 280 G N 1.484 110.182 108.800 -0.171 0.000 2.153 280 G HA2 -0.246 3.715 3.960 0.002 0.000 0.252 280 G HA3 -0.246 3.715 3.960 0.002 0.000 0.252 280 G C 0.488 175.269 174.900 -0.198 0.000 0.994 280 G CA 0.674 45.655 45.100 -0.198 0.000 0.698 280 G HN 0.725 nan 8.290 nan 0.000 0.521 281 I N -1.049 119.353 120.570 -0.279 0.000 2.179 281 I HA -0.105 4.066 4.170 0.002 0.000 0.242 281 I C 2.869 178.928 176.117 -0.097 0.000 1.088 281 I CA 1.968 63.149 61.300 -0.197 0.000 1.357 281 I CB -0.239 37.575 38.000 -0.309 0.000 1.051 281 I HN 0.269 nan 8.210 nan 0.000 0.409 282 R N -0.354 120.082 120.500 -0.106 0.000 2.197 282 R HA 0.167 4.508 4.340 0.002 0.000 0.188 282 R C 0.591 176.805 176.300 -0.144 0.000 1.015 282 R CA 0.727 56.788 56.100 -0.064 0.000 1.132 282 R CB 0.351 30.674 30.300 0.038 0.000 1.134 282 R HN 0.388 nan 8.270 nan 0.000 0.560 283 S N 0.061 115.622 115.700 -0.231 0.000 3.588 283 S HA -0.149 4.322 4.470 0.002 0.000 0.852 283 S C 1.109 175.588 174.600 -0.202 0.000 1.287 283 S CA 0.408 58.433 58.200 -0.293 0.000 0.783 283 S CB -0.270 62.755 63.200 -0.291 0.000 0.441 283 S HN 0.047 nan 8.310 nan 0.000 0.323 284 V N 1.522 121.319 119.914 -0.194 0.000 2.469 284 V HA -0.125 3.996 4.120 0.002 0.000 0.251 284 V C 2.043 178.091 176.094 -0.077 0.000 1.064 284 V CA 2.272 64.518 62.300 -0.089 0.000 1.066 284 V CB -0.727 31.092 31.823 -0.005 0.000 0.667 284 V HN 0.890 nan 8.190 nan 0.000 0.461 285 D N -0.070 120.264 120.400 -0.110 0.000 2.358 285 D HA 0.390 5.031 4.640 0.002 0.000 0.224 285 D C 1.020 177.256 176.300 -0.107 0.000 1.123 285 D CA 1.038 54.978 54.000 -0.100 0.000 0.833 285 D CB 0.730 41.458 40.800 -0.119 0.000 0.946 285 D HN 0.526 nan 8.370 nan 0.000 0.505 286 G N 2.252 110.989 108.800 -0.106 0.000 2.655 286 G HA2 -0.187 3.773 3.960 0.002 0.000 0.680 286 G HA3 -0.187 3.773 3.960 0.002 0.000 0.680 286 G C -2.331 172.504 174.900 -0.107 0.000 1.302 286 G CA -0.636 44.409 45.100 -0.092 0.000 0.872 286 G HN -0.106 nan 8.290 nan 0.000 0.540 287 P HA 0.121 nan 4.420 nan 0.000 0.249 287 P C 1.732 178.986 177.300 -0.077 0.000 1.229 287 P CA 1.392 64.448 63.100 -0.072 0.000 0.788 287 P CB 0.067 31.744 31.700 -0.039 0.000 1.072 288 G N 0.853 109.600 108.800 -0.089 0.000 2.448 288 G HA2 -0.174 3.787 3.960 0.002 0.000 0.219 288 G HA3 -0.174 3.787 3.960 0.002 0.000 0.219 288 G C 1.510 176.345 174.900 -0.109 0.000 1.127 288 G CA 0.714 45.762 45.100 -0.087 0.000 0.766 288 G HN 0.412 nan 8.290 nan 0.000 0.552 289 G N -0.374 108.335 108.800 -0.152 0.000 3.141 289 G HA2 0.121 4.081 3.960 0.002 0.000 0.218 289 G HA3 0.121 4.081 3.960 0.002 0.000 0.218 289 G C 0.111 174.915 174.900 -0.160 0.000 1.170 289 G CA -0.061 44.917 45.100 -0.202 0.000 0.769 289 G HN 0.300 nan 8.290 nan 0.000 0.546 290 D N 1.649 121.994 120.400 -0.092 0.000 2.450 290 D HA 0.169 4.810 4.640 0.002 0.000 0.247 290 D C 0.783 177.103 176.300 0.032 0.000 1.162 290 D CA 0.287 54.281 54.000 -0.011 0.000 0.879 290 D CB 0.387 41.209 40.800 0.037 0.000 1.163 290 D HN 0.563 nan 8.370 nan 0.000 0.472 291 R N 2.212 122.772 120.500 0.100 0.000 2.752 291 R HA 0.267 4.608 4.340 0.002 0.000 0.277 291 R C -1.058 175.362 176.300 0.200 0.000 1.024 291 R CA -1.139 55.018 56.100 0.095 0.000 0.866 291 R CB 0.490 30.787 30.300 -0.005 0.000 1.278 291 R HN 0.385 nan 8.270 nan 0.000 0.473 292 W N 2.060 123.341 121.300 -0.031 0.000 2.313 292 W HA 0.253 4.913 4.660 0.001 0.000 0.328 292 W C -0.021 176.486 176.519 -0.020 0.000 1.197 292 W CA 0.086 57.424 57.345 -0.012 0.000 1.235 292 W CB 1.912 31.349 29.460 -0.039 0.000 1.158 292 W HN 0.693 nan 8.180 nan 0.000 0.578 293 T N 4.112 118.426 114.554 -0.401 0.000 2.923 293 T HA -0.084 4.266 4.350 0.002 0.000 0.304 293 T C 1.396 176.077 174.700 -0.031 0.000 1.044 293 T CA 0.688 62.646 62.100 -0.235 0.000 1.141 293 T CB 0.435 69.148 68.868 -0.259 0.000 1.023 293 T HN 0.546 nan 8.240 nan 0.000 0.533 294 R N 2.531 122.955 120.500 -0.126 0.000 2.299 294 R HA 0.091 4.432 4.340 0.002 0.000 0.197 294 R C 0.108 176.430 176.300 0.037 0.000 0.971 294 R CA 0.033 56.096 56.100 -0.062 0.000 1.030 294 R CB 0.095 30.314 30.300 -0.135 0.000 0.932 294 R HN 0.468 nan 8.270 nan 0.000 0.477 295 F N 1.757 121.759 119.950 0.087 0.000 2.495 295 F HA -0.009 4.519 4.527 0.001 0.000 0.365 295 F C 1.542 177.404 175.800 0.104 0.000 1.090 295 F CA -0.698 57.377 58.000 0.126 0.000 1.235 295 F CB 0.381 39.461 39.000 0.134 0.000 1.119 295 F HN -0.036 nan 8.300 nan 0.000 0.562 296 T N 0.371 115.110 114.554 0.307 0.000 2.802 296 T HA 0.127 4.478 4.350 0.002 0.000 0.305 296 T C 1.303 176.058 174.700 0.091 0.000 1.053 296 T CA -0.593 61.579 62.100 0.120 0.000 1.058 296 T CB 0.686 69.575 68.868 0.036 0.000 0.988 296 T HN 0.650 nan 8.240 nan 0.000 0.539 297 K N 0.373 120.731 120.400 -0.070 0.000 2.063 297 K HA -0.129 4.192 4.320 0.002 0.000 0.208 297 K C 1.934 178.569 176.600 0.059 0.000 1.048 297 K CA 1.757 57.972 56.287 -0.119 0.000 0.928 297 K CB -0.181 31.922 32.500 -0.662 0.000 0.713 297 K HN 0.591 nan 8.250 nan 0.000 0.442 298 D N 0.844 121.241 120.400 -0.005 0.000 2.117 298 D HA -0.139 4.502 4.640 0.002 0.000 0.197 298 D C 1.707 178.044 176.300 0.062 0.000 0.987 298 D CA 1.161 55.172 54.000 0.019 0.000 0.829 298 D CB -0.032 40.760 40.800 -0.014 0.000 0.961 298 D HN 0.293 nan 8.370 nan 0.000 0.460 299 E N 0.393 120.634 120.200 0.069 0.000 2.110 299 E HA -0.165 4.186 4.350 0.002 0.000 0.193 299 E C 2.172 178.720 176.600 -0.087 0.000 0.988 299 E CA 0.697 57.131 56.400 0.057 0.000 0.804 299 E CB -0.026 29.744 29.700 0.117 0.000 0.745 299 E HN 0.385 nan 8.360 nan 0.000 0.458 300 Q N 0.330 120.134 119.800 0.006 0.000 2.079 300 Q HA -0.122 4.219 4.340 0.002 0.000 0.200 300 Q C 2.308 178.289 176.000 -0.032 0.000 0.974 300 Q CA 0.955 56.765 55.803 0.012 0.000 0.840 300 Q CB -0.040 28.847 28.738 0.249 0.000 0.898 300 Q HN 0.298 nan 8.270 nan 0.000 0.430 301 L N 0.165 121.371 121.223 -0.029 0.000 2.056 301 L HA -0.085 4.256 4.340 0.002 0.000 0.207 301 L C 1.464 178.369 176.870 0.058 0.000 1.078 301 L CA 0.486 55.226 54.840 -0.165 0.000 0.749 301 L CB -0.524 41.332 42.059 -0.338 0.000 0.901 301 L HN 0.151 nan 8.230 nan 0.000 0.433 306 L N 1.164 122.592 121.223 0.342 0.000 2.027 306 L HA 0.163 4.504 4.340 0.002 0.000 0.206 306 L C 1.952 178.768 176.870 -0.091 0.000 1.074 306 L CA 1.808 56.604 54.840 -0.072 0.000 0.745 306 L CB -0.687 41.076 42.059 -0.493 0.000 0.898 306 L HN 0.348 nan 8.230 nan 0.000 0.433 307 W N -0.523 120.601 121.300 -0.293 0.000 2.342 307 W HA -0.250 4.411 4.660 0.001 0.000 0.297 307 W C 2.397 178.772 176.519 -0.240 0.000 1.213 307 W CA 0.765 57.942 57.345 -0.281 0.000 1.251 307 W CB -0.262 29.080 29.460 -0.197 0.000 1.136 307 W HN 0.404 nan 8.180 nan 0.000 0.526 308 A N 0.233 123.084 122.820 0.052 0.000 1.873 308 A HA -0.178 4.142 4.320 0.002 0.000 0.215 308 A C 1.815 179.279 177.584 -0.200 0.000 1.186 308 A CA 1.432 53.424 52.037 -0.076 0.000 0.616 308 A CB -0.904 18.050 19.000 -0.077 0.000 0.823 308 A HN 0.259 nan 8.150 nan 0.000 0.442 309 I N -0.012 120.450 120.570 -0.179 0.000 2.928 309 I HA -0.160 4.011 4.170 0.002 0.000 0.266 309 I C 2.002 177.961 176.117 -0.262 0.000 1.234 309 I CA 1.222 62.406 61.300 -0.193 0.000 1.483 309 I CB 0.139 38.127 38.000 -0.020 0.000 1.097 309 I HN 0.605 nan 8.210 nan 0.000 0.455 310 C N -0.846 118.250 119.300 -0.340 0.000 2.906 310 C HA 0.315 4.776 4.460 0.002 0.000 0.274 310 C C 0.957 175.887 174.990 -0.100 0.000 1.257 310 C CA -0.318 58.555 59.018 -0.242 0.000 1.695 310 C CB -0.998 26.484 27.740 -0.430 0.000 1.958 310 C HN 0.612 nan 8.230 nan 0.000 0.619 311 H N 0.615 119.626 119.070 -0.098 0.000 2.931 311 H HA -0.139 4.418 4.556 0.001 0.000 0.290 311 H C 0.580 175.791 175.328 -0.195 0.000 1.264 311 H CA 1.140 57.118 56.048 -0.117 0.000 1.140 311 H CB -1.881 27.924 29.762 0.071 0.000 1.343 311 H HN 0.688 nan 8.280 nan 0.000 0.403 312 S N 1.466 117.053 115.700 -0.189 0.000 2.562 312 S HA 0.256 4.727 4.470 0.002 0.000 0.281 312 S C -1.947 172.519 174.600 -0.224 0.000 1.333 312 S CA -0.862 57.163 58.200 -0.291 0.000 1.052 312 S CB 0.959 63.803 63.200 -0.594 0.000 0.884 312 S HN 0.086 nan 8.310 nan 0.000 0.506 313 P HA 0.146 nan 4.420 nan 0.000 0.268 313 P C -0.662 176.623 177.300 -0.026 0.000 1.208 313 P CA 0.090 63.077 63.100 -0.189 0.000 0.777 313 P CB 0.324 31.958 31.700 -0.110 0.000 0.875 317 G N 2.720 111.235 108.800 -0.475 0.000 3.020 317 G HA2 0.400 4.361 3.960 0.002 0.000 0.217 317 G HA3 0.400 4.361 3.960 0.002 0.000 0.217 317 G C 0.561 175.300 174.900 -0.267 0.000 1.144 317 G CA 0.315 45.201 45.100 -0.357 0.000 0.760 317 G HN 0.950 nan 8.290 nan 0.000 0.548 318 G N 0.023 108.629 108.800 -0.324 0.000 2.528 318 G HA2 0.424 4.385 3.960 0.002 0.000 0.289 318 G HA3 0.424 4.385 3.960 0.002 0.000 0.289 318 G C -0.543 174.591 174.900 0.390 0.000 1.192 318 G CA -0.460 44.625 45.100 -0.026 0.000 0.921 318 G HN 0.092 nan 8.290 nan 0.000 0.512 319 E N 0.629 120.897 120.200 0.114 0.000 2.081 319 E HA 0.100 4.451 4.350 0.002 0.000 0.270 319 E C 1.302 177.903 176.600 0.002 0.000 1.180 319 E CA -0.095 56.360 56.400 0.091 0.000 0.926 319 E CB 0.245 29.905 29.700 -0.066 0.000 1.035 319 E HN 0.336 nan 8.360 nan 0.000 0.418 320 L N 3.893 124.986 121.223 -0.216 0.000 2.127 320 L HA -0.157 4.184 4.340 0.002 0.000 0.211 320 L C 2.056 178.373 176.870 -0.922 0.000 1.089 320 L CA 1.169 55.566 54.840 -0.739 0.000 0.757 320 L CB -0.150 41.281 42.059 -1.046 0.000 0.899 320 L HN 0.523 nan 8.230 nan 0.000 0.434 321 R N -0.457 119.768 120.500 -0.458 0.000 2.280 321 R HA -0.084 4.257 4.340 0.002 0.000 0.207 321 R C 0.758 177.036 176.300 -0.037 0.000 1.043 321 R CA 0.643 56.629 56.100 -0.191 0.000 1.006 321 R CB -0.066 30.231 30.300 -0.005 0.000 0.885 321 R HN 0.307 nan 8.270 nan 0.000 0.467 322 D N 0.113 120.521 120.400 0.013 0.000 2.340 322 D HA 0.038 4.679 4.640 0.002 0.000 0.217 322 D C -0.297 176.156 176.300 0.256 0.000 1.081 322 D CA 0.088 54.194 54.000 0.176 0.000 0.842 322 D CB 0.013 41.017 40.800 0.340 0.000 0.934 322 D HN 0.033 nan 8.370 nan 0.000 0.511 323 N N 2.393 121.150 118.700 0.095 0.000 2.395 323 N HA -0.007 4.734 4.740 0.002 0.000 0.246 323 N C 0.205 175.854 175.510 0.232 0.000 1.246 323 N CA 0.327 53.490 53.050 0.187 0.000 0.879 323 N CB 0.795 39.256 38.487 -0.044 0.000 1.098 323 N HN 0.182 nan 8.380 nan 0.000 0.444 324 D N -0.283 120.310 120.400 0.323 0.000 2.529 324 D HA 0.288 4.929 4.640 0.002 0.000 0.273 324 D C 1.048 177.448 176.300 0.167 0.000 1.197 324 D CA -0.387 53.726 54.000 0.188 0.000 1.070 324 D CB -0.302 40.580 40.800 0.137 0.000 1.134 324 D HN 0.442 nan 8.370 nan 0.000 0.590 325 E N -0.159 120.122 120.200 0.134 0.000 2.077 325 E HA -0.155 4.196 4.350 0.002 0.000 0.193 325 E C 1.768 178.452 176.600 0.141 0.000 0.989 325 E CA 1.398 57.862 56.400 0.106 0.000 0.800 325 E CB -1.374 28.385 29.700 0.098 0.000 0.746 325 E HN 0.657 nan 8.360 nan 0.000 0.452 326 W N 1.425 122.762 121.300 0.062 0.000 2.333 326 W HA -0.241 4.420 4.660 0.002 0.000 0.316 326 W C 1.974 178.551 176.519 0.096 0.000 1.215 326 W CA 2.680 60.068 57.345 0.072 0.000 1.278 326 W CB -0.755 28.754 29.460 0.082 0.000 1.154 326 W HN 0.351 nan 8.180 nan 0.000 0.486 327 T N 2.290 116.920 114.554 0.127 0.000 2.746 327 T HA -0.246 4.105 4.350 0.002 0.000 0.267 327 T C 1.769 176.409 174.700 -0.100 0.000 1.039 327 T CA 1.658 63.772 62.100 0.023 0.000 1.142 327 T CB -0.795 68.247 68.868 0.290 0.000 0.866 327 T HN 0.117 nan 8.240 nan 0.000 0.444 328 L N 2.213 123.398 121.223 -0.063 0.000 2.079 328 L HA -0.098 4.243 4.340 0.002 0.000 0.210 328 L C 2.547 179.325 176.870 -0.153 0.000 1.081 328 L CA 2.094 56.865 54.840 -0.114 0.000 0.752 328 L CB -0.964 41.051 42.059 -0.073 0.000 0.896 328 L HN 0.360 nan 8.230 nan 0.000 0.433 329 S N -1.312 114.287 115.700 -0.170 0.000 2.423 329 S HA -0.150 4.321 4.470 0.002 0.000 0.231 329 S C 2.016 176.532 174.600 -0.141 0.000 1.014 329 S CA 1.164 59.266 58.200 -0.165 0.000 0.965 329 S CB -0.912 62.191 63.200 -0.162 0.000 0.785 329 S HN 0.525 nan 8.310 nan 0.000 0.495 330 L N 0.296 121.360 121.223 -0.264 0.000 2.265 330 L HA 0.080 4.421 4.340 0.002 0.000 0.215 330 L C 1.986 178.953 176.870 0.161 0.000 1.117 330 L CA 0.971 55.775 54.840 -0.059 0.000 0.782 330 L CB -0.419 41.523 42.059 -0.197 0.000 0.914 330 L HN 0.371 nan 8.230 nan 0.000 0.441 331 L N -1.408 119.828 121.223 0.022 0.000 2.616 331 L HA 0.083 4.424 4.340 0.002 0.000 0.229 331 L C 1.308 178.217 176.870 0.066 0.000 1.110 331 L CA 0.395 55.291 54.840 0.093 0.000 0.884 331 L CB -0.036 41.843 42.059 -0.301 0.000 1.115 331 L HN 0.240 nan 8.230 nan 0.000 0.481 332 T N -4.462 109.985 114.554 -0.179 0.000 3.296 332 T HA 0.140 4.491 4.350 0.002 0.000 0.285 332 T C 0.332 174.769 174.700 -0.439 0.000 1.014 332 T CA -0.414 61.300 62.100 -0.644 0.000 0.920 332 T CB -0.277 68.126 68.868 -0.776 0.000 1.143 332 T HN -0.004 nan 8.240 nan 0.000 0.522 333 N N 1.628 120.218 118.700 -0.182 0.000 2.500 333 N HA 0.259 5.000 4.740 0.002 0.000 0.236 333 N C 1.257 176.685 175.510 -0.138 0.000 1.022 333 N CA 0.538 53.492 53.050 -0.160 0.000 0.935 333 N CB 1.412 39.721 38.487 -0.296 0.000 1.147 333 N HN 0.593 nan 8.380 nan 0.000 0.512 334 E N 2.762 122.951 120.200 -0.020 0.000 2.209 334 E HA -0.134 4.217 4.350 0.002 0.000 0.196 334 E C 1.669 178.219 176.600 -0.083 0.000 0.993 334 E CA 1.540 57.960 56.400 0.033 0.000 0.819 334 E CB -0.845 28.915 29.700 0.101 0.000 0.745 334 E HN 0.751 nan 8.360 nan 0.000 0.477 335 G N 0.292 109.003 108.800 -0.148 0.000 2.394 335 G HA2 -0.099 3.862 3.960 0.002 0.000 0.214 335 G HA3 -0.099 3.862 3.960 0.002 0.000 0.214 335 G C 1.692 176.398 174.900 -0.323 0.000 1.176 335 G CA 0.905 45.887 45.100 -0.196 0.000 0.786 335 G HN 0.426 nan 8.290 nan 0.000 0.533 336 I N 0.945 121.252 120.570 -0.438 0.000 2.252 336 I HA -0.048 4.123 4.170 0.002 0.000 0.245 336 I C 2.803 178.730 176.117 -0.316 0.000 1.102 336 I CA 0.868 61.871 61.300 -0.496 0.000 1.385 336 I CB -0.942 36.598 38.000 -0.766 0.000 1.064 336 I HN 0.158 nan 8.210 nan 0.000 0.414 337 L N -0.124 120.959 121.223 -0.234 0.000 2.141 337 L HA -0.180 4.160 4.340 0.002 0.000 0.209 337 L C 2.674 179.434 176.870 -0.183 0.000 1.094 337 L CA 1.176 55.906 54.840 -0.184 0.000 0.763 337 L CB -0.572 41.411 42.059 -0.126 0.000 0.908 337 L HN 0.219 nan 8.230 nan 0.000 0.437 338 S N 0.159 115.750 115.700 -0.182 0.000 2.406 338 S HA -0.080 4.391 4.470 0.002 0.000 0.228 338 S C 1.941 176.413 174.600 -0.213 0.000 1.020 338 S CA 0.737 58.843 58.200 -0.156 0.000 0.965 338 S CB -0.134 62.995 63.200 -0.118 0.000 0.798 338 S HN 0.287 nan 8.310 nan 0.000 0.488 339 I N 2.137 122.493 120.570 -0.357 0.000 2.179 339 I HA -0.176 3.995 4.170 0.002 0.000 0.242 339 I C 2.682 178.666 176.117 -0.222 0.000 1.088 339 I CA 1.378 62.418 61.300 -0.434 0.000 1.357 339 I CB -0.498 37.154 38.000 -0.580 0.000 1.051 339 I HN 0.430 nan 8.210 nan 0.000 0.409 340 N N 0.518 119.104 118.700 -0.190 0.000 2.166 340 N HA -0.207 4.534 4.740 0.002 0.000 0.186 340 N C 1.781 177.306 175.510 0.024 0.000 1.019 340 N CA 1.336 54.325 53.050 -0.102 0.000 0.856 340 N CB 0.148 38.545 38.487 -0.149 0.000 0.993 340 N HN 0.389 nan 8.380 nan 0.000 0.426 341 Q N -0.371 119.388 119.800 -0.069 0.000 2.376 341 Q HA 0.054 4.395 4.340 0.002 0.000 0.206 341 Q C 0.911 176.893 176.000 -0.031 0.000 0.921 341 Q CA 0.618 56.366 55.803 -0.092 0.000 0.911 341 Q CB 0.719 29.381 28.738 -0.126 0.000 1.032 341 Q HN 0.227 nan 8.270 nan 0.000 0.510 342 K N -0.390 120.030 120.400 0.033 0.000 2.567 342 K HA 0.133 4.454 4.320 0.002 0.000 0.218 342 K C 0.709 177.381 176.600 0.120 0.000 1.440 342 K CA 0.434 56.751 56.287 0.050 0.000 0.995 342 K CB 1.101 33.612 32.500 0.018 0.000 1.186 342 K HN 0.382 nan 8.250 nan 0.000 0.593 343 S N 1.088 116.891 115.700 0.172 0.000 2.593 343 S HA 0.519 4.990 4.470 0.002 0.000 0.269 343 S C 0.540 175.324 174.600 0.306 0.000 1.334 343 S CA 0.001 58.320 58.200 0.198 0.000 1.015 343 S CB 1.023 64.273 63.200 0.083 0.000 0.912 343 S HN 0.437 nan 8.310 nan 0.000 0.541 344 V N -0.802 119.261 119.914 0.248 0.000 3.156 344 V HA 0.639 4.760 4.120 0.002 0.000 0.311 344 V C 0.407 176.625 176.094 0.208 0.000 1.208 344 V CA -1.429 61.016 62.300 0.242 0.000 1.063 344 V CB 0.417 32.335 31.823 0.159 0.000 1.098 344 V HN 1.102 nan 8.190 nan 0.000 0.452 345 L N -1.041 120.291 121.223 0.182 0.000 4.001 345 L HA -0.196 4.145 4.340 0.002 0.000 0.413 345 L C 0.152 177.124 176.870 0.169 0.000 1.185 345 L CA 0.570 55.499 54.840 0.149 0.000 0.963 345 L CB -1.841 40.288 42.059 0.116 0.000 1.976 345 L HN 0.989 nan 8.230 nan 0.000 0.939 346 N N 2.353 121.181 118.700 0.214 0.000 2.411 346 N HA 0.330 5.070 4.740 0.002 0.000 0.265 346 N C 0.227 175.899 175.510 0.269 0.000 1.266 346 N CA 0.310 53.502 53.050 0.236 0.000 0.889 346 N CB 0.382 38.987 38.487 0.197 0.000 1.069 346 N HN 0.380 nan 8.380 nan 0.000 0.476 347 R N 0.798 121.464 120.500 0.276 0.000 2.663 347 R HA 0.356 4.697 4.340 0.002 0.000 0.267 347 R C -1.600 174.613 176.300 -0.145 0.000 1.038 347 R CA -0.906 55.253 56.100 0.098 0.000 0.886 347 R CB 0.529 30.854 30.300 0.042 0.000 1.249 347 R HN 0.295 nan 8.270 nan 0.000 0.463 348 F N 2.838 122.305 119.950 -0.805 0.000 2.506 348 F HA 0.230 4.758 4.527 0.001 0.000 0.371 348 F C 0.260 175.752 175.800 -0.514 0.000 1.078 348 F CA -0.094 57.160 58.000 -1.245 0.000 1.195 348 F CB 1.215 39.525 39.000 -1.151 0.000 1.099 348 F HN 0.379 nan 8.300 nan 0.000 0.548 349 V N 6.179 125.576 119.914 -0.861 0.000 2.490 349 V HA 0.034 4.155 4.120 0.002 0.000 0.238 349 V C -0.592 175.124 176.094 -0.630 0.000 1.056 349 V CA 1.007 62.985 62.300 -0.537 0.000 1.075 349 V CB -0.465 31.211 31.823 -0.246 0.000 0.746 349 V HN 0.754 nan 8.190 nan 0.000 0.479 350 Y N -0.619 119.227 120.300 -0.757 0.000 2.609 350 Y HA 0.803 5.354 4.550 0.002 0.000 0.336 350 Y C -0.828 174.898 175.900 -0.290 0.000 1.129 350 Y CA -2.420 55.351 58.100 -0.548 0.000 1.040 350 Y CB 1.258 39.611 38.460 -0.177 0.000 1.310 350 Y HN 0.080 nan 8.280 nan 0.000 0.460 351 R N 1.768 122.464 120.500 0.327 0.000 2.522 351 R HA 0.555 4.896 4.340 0.002 0.000 0.283 351 R C -2.006 174.484 176.300 0.318 0.000 1.074 351 R CA -0.408 55.970 56.100 0.464 0.000 0.925 351 R CB 1.794 32.420 30.300 0.543 0.000 1.205 351 R HN 0.965 nan 8.270 nan 0.000 0.436 352 E N 1.988 122.353 120.200 0.274 0.000 2.260 352 E HA 0.122 4.473 4.350 0.002 0.000 0.266 352 E C -1.042 175.645 176.600 0.144 0.000 0.887 352 E CA -0.669 55.820 56.400 0.148 0.000 0.777 352 E CB 2.110 31.835 29.700 0.042 0.000 1.205 352 E HN 0.599 nan 8.360 nan 0.000 0.414 353 E N 2.468 122.746 120.200 0.130 0.000 2.210 353 E HA -0.213 4.138 4.350 0.002 0.000 0.201 353 E C -0.363 176.318 176.600 0.136 0.000 1.339 353 E CA 0.972 57.435 56.400 0.104 0.000 0.699 353 E CB -1.794 27.922 29.700 0.026 0.000 1.126 353 E HN 0.933 nan 8.360 nan 0.000 0.355 354 D N -2.260 118.277 120.400 0.229 0.000 3.046 354 D HA -0.192 4.449 4.640 0.002 0.000 0.210 354 D C 0.004 176.461 176.300 0.263 0.000 1.124 354 D CA 2.051 56.229 54.000 0.297 0.000 0.986 354 D CB -0.727 40.376 40.800 0.504 0.000 1.118 354 D HN 0.723 nan 8.370 nan 0.000 0.416 355 K N 0.337 120.891 120.400 0.257 0.000 2.234 355 K HA 0.559 4.880 4.320 0.002 0.000 0.277 355 K C -0.204 176.655 176.600 0.433 0.000 1.038 355 K CA -0.484 56.002 56.287 0.332 0.000 0.888 355 K CB 2.320 35.012 32.500 0.321 0.000 1.091 355 K HN -0.165 nan 8.250 nan 0.000 0.467 356 V N 1.495 121.633 119.914 0.372 0.000 2.789 356 V HA 0.725 4.845 4.120 0.002 0.000 0.311 356 V C -0.800 175.391 176.094 0.162 0.000 1.073 356 V CA -1.033 61.453 62.300 0.309 0.000 0.921 356 V CB 1.815 33.861 31.823 0.373 0.000 1.009 356 V HN 0.877 nan 8.190 nan 0.000 0.426 357 A N 3.066 125.723 122.820 -0.272 0.000 2.393 357 A HA 0.922 5.243 4.320 0.002 0.000 0.306 357 A C -1.900 175.715 177.584 0.051 0.000 1.050 357 A CA -0.457 51.451 52.037 -0.215 0.000 0.724 357 A CB 1.277 19.747 19.000 -0.883 0.000 1.248 357 A HN 0.748 nan 8.150 nan 0.000 0.424 358 W N 0.367 121.732 121.300 0.108 0.000 2.882 358 W HA 0.754 5.415 4.660 0.002 0.000 0.345 358 W C 0.121 176.680 176.519 0.066 0.000 1.125 358 W CA 0.216 57.648 57.345 0.145 0.000 1.167 358 W CB 2.436 32.065 29.460 0.281 0.000 1.431 358 W HN 1.085 nan 8.180 nan 0.000 0.543 359 A N 0.788 123.786 122.820 0.297 0.000 2.594 359 A HA 1.021 5.342 4.320 0.002 0.000 0.291 359 A C -1.482 176.231 177.584 0.215 0.000 1.105 359 A CA -0.319 51.834 52.037 0.193 0.000 0.694 359 A CB 1.486 20.553 19.000 0.112 0.000 1.291 359 A HN 1.231 nan 8.150 nan 0.000 0.410 360 A N 0.379 123.322 122.820 0.206 0.000 2.581 360 A HA 0.811 5.132 4.320 0.002 0.000 0.290 360 A C -1.427 176.299 177.584 0.238 0.000 1.119 360 A CA -0.717 51.449 52.037 0.215 0.000 0.670 360 A CB 1.092 20.204 19.000 0.187 0.000 1.280 360 A HN 0.843 nan 8.150 nan 0.000 0.425 361 N N -0.730 118.106 118.700 0.226 0.000 2.284 361 N HA 0.605 5.346 4.740 0.002 0.000 0.300 361 N C 0.169 175.825 175.510 0.243 0.000 1.047 361 N CA 0.212 53.367 53.050 0.174 0.000 0.821 361 N CB 2.006 40.559 38.487 0.110 0.000 1.337 361 N HN 0.969 nan 8.380 nan 0.000 0.482 362 G N 0.007 108.935 108.800 0.213 0.000 2.532 362 G HA2 0.244 4.205 3.960 0.002 0.000 0.291 362 G HA3 0.244 4.205 3.960 0.002 0.000 0.291 362 G C 0.360 175.334 174.900 0.124 0.000 1.349 362 G CA -0.273 44.980 45.100 0.256 0.000 1.038 362 G HN 0.393 nan 8.290 nan 0.000 0.518 363 R N -0.895 119.667 120.500 0.103 0.000 2.397 363 R HA 0.135 4.476 4.340 0.002 0.000 0.241 363 R C 0.312 176.638 176.300 0.043 0.000 0.914 363 R CA -0.108 56.031 56.100 0.066 0.000 1.071 363 R CB -0.124 30.212 30.300 0.059 0.000 1.116 363 R HN 0.501 nan 8.270 nan 0.000 0.524 364 N N -0.245 118.478 118.700 0.037 0.000 2.416 364 N HA 0.200 4.941 4.740 0.002 0.000 0.267 364 N C 0.401 175.913 175.510 0.004 0.000 1.294 364 N CA 0.457 53.518 53.050 0.018 0.000 0.891 364 N CB 1.499 39.994 38.487 0.014 0.000 1.238 364 N HN 0.248 nan 8.380 nan 0.000 0.508 365 G N 0.576 109.379 108.800 0.005 0.000 2.199 365 G HA2 -0.296 3.665 3.960 0.002 0.000 0.254 365 G HA3 -0.296 3.665 3.960 0.002 0.000 0.254 365 G C 0.088 174.970 174.900 -0.031 0.000 0.982 365 G CA 0.298 45.396 45.100 -0.004 0.000 0.632 365 G HN 0.452 nan 8.290 nan 0.000 0.529 366 E N 1.022 121.181 120.200 -0.068 0.000 2.280 366 E HA 0.794 5.145 4.350 0.002 0.000 0.264 366 E C 0.052 176.494 176.600 -0.263 0.000 1.064 366 E CA 0.010 56.306 56.400 -0.172 0.000 0.900 366 E CB 1.777 31.331 29.700 -0.242 0.000 1.123 366 E HN 1.212 nan 8.360 nan 0.000 0.418 367 A N 1.011 123.603 122.820 -0.381 0.000 2.485 367 A HA 0.688 5.008 4.320 0.002 0.000 0.292 367 A C -1.741 175.431 177.584 -0.688 0.000 1.147 367 A CA -0.780 51.029 52.037 -0.380 0.000 0.750 367 A CB 1.079 20.017 19.000 -0.104 0.000 1.331 367 A HN 0.567 nan 8.150 nan 0.000 0.419 368 Y N -0.877 119.415 120.300 -0.013 0.000 2.442 368 Y HA 0.571 5.122 4.550 0.002 0.000 0.344 368 Y C -0.401 175.451 175.900 -0.080 0.000 0.976 368 Y CA -0.802 57.267 58.100 -0.051 0.000 1.040 368 Y CB 2.457 40.894 38.460 -0.038 0.000 1.228 368 Y HN 0.400 nan 8.280 nan 0.000 0.451 369 V N 2.457 122.352 119.914 -0.032 0.000 2.577 369 V HA 0.823 4.944 4.120 0.002 0.000 0.303 369 V C -0.574 175.453 176.094 -0.112 0.000 1.042 369 V CA -1.013 61.195 62.300 -0.153 0.000 0.872 369 V CB 1.688 33.168 31.823 -0.573 0.000 0.998 369 V HN 0.869 nan 8.190 nan 0.000 0.423 370 A N 6.213 129.017 122.820 -0.027 0.000 2.271 370 A HA 0.884 5.205 4.320 0.002 0.000 0.317 370 A C -0.829 176.651 177.584 -0.174 0.000 1.245 370 A CA -0.417 51.542 52.037 -0.131 0.000 0.857 370 A CB 0.487 19.483 19.000 -0.008 0.000 1.175 370 A HN 0.807 nan 8.150 nan 0.000 0.512 371 L N 2.446 123.485 121.223 -0.307 0.000 2.322 371 L HA 0.656 4.997 4.340 0.002 0.000 0.281 371 L C -1.279 175.454 176.870 -0.228 0.000 1.014 371 L CA -0.299 54.465 54.840 -0.126 0.000 0.815 371 L CB 1.375 43.452 42.059 0.030 0.000 1.247 371 L HN 0.655 nan 8.230 nan 0.000 0.421 372 F N 1.269 121.308 119.950 0.149 0.000 2.547 372 F HA 0.343 4.871 4.527 0.001 0.000 0.316 372 F C 0.115 175.985 175.800 0.118 0.000 1.121 372 F CA -0.804 57.268 58.000 0.120 0.000 0.911 372 F CB 1.698 40.719 39.000 0.035 0.000 1.179 372 F HN 0.363 nan 8.300 nan 0.000 0.443 373 N N 3.702 122.585 118.700 0.305 0.000 2.527 373 N HA 0.315 5.055 4.740 0.002 0.000 0.236 373 N C -0.015 175.690 175.510 0.324 0.000 0.999 373 N CA -0.199 53.017 53.050 0.278 0.000 0.935 373 N CB 0.654 39.274 38.487 0.222 0.000 1.132 373 N HN 0.716 nan 8.380 nan 0.000 0.511 374 L N 1.352 122.778 121.223 0.338 0.000 2.591 374 L HA 0.157 4.498 4.340 0.002 0.000 0.228 374 L C 0.538 177.782 176.870 0.624 0.000 1.133 374 L CA -0.077 55.057 54.840 0.489 0.000 0.880 374 L CB -0.598 41.616 42.059 0.258 0.000 1.033 374 L HN 0.546 nan 8.230 nan 0.000 0.450 375 H N 0.067 119.361 119.070 0.373 0.000 2.603 375 H HA 0.054 4.610 4.556 0.001 0.000 0.370 375 H C 0.499 175.996 175.328 0.282 0.000 1.225 375 H CA 0.192 56.420 56.048 0.300 0.000 1.410 375 H CB 0.944 30.828 29.762 0.203 0.000 1.495 375 H HN -0.084 nan 8.280 nan 0.000 0.602 376 D N 1.170 121.506 120.400 -0.107 0.000 2.340 376 D HA 0.016 4.657 4.640 0.002 0.000 0.220 376 D C -0.181 176.096 176.300 -0.038 0.000 1.039 376 D CA 0.564 54.531 54.000 -0.056 0.000 0.866 376 D CB 0.371 41.108 40.800 -0.104 0.000 0.913 376 D HN 0.407 nan 8.370 nan 0.000 0.523 377 Q N -0.101 119.776 119.800 0.129 0.000 2.399 377 Q HA 0.249 4.590 4.340 0.002 0.000 0.276 377 Q C -0.419 175.666 176.000 0.142 0.000 1.098 377 Q CA -0.694 55.189 55.803 0.134 0.000 0.827 377 Q CB 1.922 30.776 28.738 0.193 0.000 1.386 377 Q HN -0.020 nan 8.270 nan 0.000 0.443 378 Q N 1.820 121.660 119.800 0.067 0.000 2.333 378 Q HA 0.008 4.349 4.340 0.002 0.000 0.299 378 Q C -0.881 175.162 176.000 0.072 0.000 1.067 378 Q CA 0.690 56.527 55.803 0.057 0.000 0.943 378 Q CB 0.514 29.266 28.738 0.023 0.000 1.233 378 Q HN 0.287 nan 8.270 nan 0.000 0.401 379 K N 2.752 123.196 120.400 0.073 0.000 2.512 379 K HA 0.373 4.694 4.320 0.002 0.000 0.263 379 K C -1.302 175.332 176.600 0.058 0.000 0.966 379 K CA -0.824 55.501 56.287 0.063 0.000 0.851 379 K CB 2.304 34.854 32.500 0.083 0.000 1.395 379 K HN 0.604 nan 8.250 nan 0.000 0.440 380 T N 2.083 116.663 114.554 0.042 0.000 2.749 380 T HA 0.413 4.764 4.350 0.002 0.000 0.287 380 T C -0.170 174.572 174.700 0.069 0.000 0.970 380 T CA -0.526 61.594 62.100 0.033 0.000 0.980 380 T CB 0.375 69.244 68.868 0.000 0.000 0.924 380 T HN 0.179 nan 8.240 nan 0.000 0.456 381 L N 3.274 124.559 121.223 0.102 0.000 2.322 381 L HA 0.511 4.852 4.340 0.002 0.000 0.279 381 L C 0.451 177.439 176.870 0.198 0.000 1.036 381 L CA -0.191 54.766 54.840 0.194 0.000 0.807 381 L CB 1.836 44.045 42.059 0.250 0.000 1.226 381 L HN 0.441 nan 8.230 nan 0.000 0.433 382 Q N 2.265 122.225 119.800 0.266 0.000 2.345 382 Q HA 0.682 5.023 4.340 0.002 0.000 0.268 382 Q C -1.355 174.930 176.000 0.475 0.000 1.054 382 Q CA -0.694 55.259 55.803 0.250 0.000 0.835 382 Q CB 2.787 31.578 28.738 0.089 0.000 1.339 382 Q HN 0.410 nan 8.270 nan 0.000 0.447 383 F N 0.368 120.483 119.950 0.275 0.000 2.608 383 F HA 0.733 5.261 4.527 0.002 0.000 0.309 383 F C -1.139 174.774 175.800 0.188 0.000 1.103 383 F CA -0.709 57.455 58.000 0.273 0.000 0.954 383 F CB 1.523 40.697 39.000 0.290 0.000 1.267 383 F HN 0.548 nan 8.300 nan 0.000 0.444 384 R N 5.639 125.665 120.500 -0.789 0.000 2.744 384 R HA 0.495 4.836 4.340 0.002 0.000 0.279 384 R C 0.445 176.182 176.300 -0.938 0.000 0.977 384 R CA -0.982 54.668 56.100 -0.751 0.000 0.906 384 R CB 2.186 32.315 30.300 -0.286 0.000 1.197 384 R HN 0.810 nan 8.270 nan 0.000 0.463 385 L N 0.857 121.729 121.223 -0.586 0.000 2.187 385 L HA -0.182 4.159 4.340 0.002 0.000 0.213 385 L C 0.567 177.367 176.870 -0.116 0.000 1.100 385 L CA 1.235 55.916 54.840 -0.264 0.000 0.765 385 L CB -0.779 41.214 42.059 -0.109 0.000 0.904 385 L HN 0.721 nan 8.230 nan 0.000 0.437 389 G N 1.111 109.946 108.800 0.059 0.000 2.131 389 G HA2 -0.182 3.779 3.960 0.002 0.000 0.223 389 G HA3 -0.182 3.779 3.960 0.002 0.000 0.223 389 G C -0.081 174.839 174.900 0.033 0.000 0.990 389 G CA 0.423 45.547 45.100 0.039 0.000 0.671 389 G HN 0.801 nan 8.290 nan 0.000 0.521 393 T N 1.196 115.765 114.554 0.025 0.000 2.916 393 T HA 0.419 4.770 4.350 0.002 0.000 0.303 393 T C 0.415 175.143 174.700 0.046 0.000 1.025 393 T CA 0.072 62.192 62.100 0.034 0.000 1.142 393 T CB 0.119 69.008 68.868 0.035 0.000 0.947 393 T HN 0.676 nan 8.240 nan 0.000 0.544 394 V N 1.336 121.283 119.914 0.055 0.000 2.960 394 V HA 0.671 4.792 4.120 0.002 0.000 0.315 394 V C -0.864 175.282 176.094 0.087 0.000 1.087 394 V CA -1.222 61.120 62.300 0.071 0.000 0.982 394 V CB 2.158 34.021 31.823 0.067 0.000 1.039 394 V HN 0.584 nan 8.190 nan 0.000 0.437 395 Q N 2.569 122.446 119.800 0.129 0.000 2.257 395 Q HA 0.607 4.948 4.340 0.002 0.000 0.255 395 Q C -0.886 175.121 176.000 0.011 0.000 0.920 395 Q CA -0.297 55.590 55.803 0.140 0.000 0.927 395 Q CB 2.052 30.952 28.738 0.269 0.000 1.229 395 Q HN 0.786 nan 8.270 nan 0.000 0.433 396 L N 3.176 124.258 121.223 -0.235 0.000 2.295 396 L HA 0.517 4.858 4.340 0.002 0.000 0.285 396 L C -0.554 175.992 176.870 -0.540 0.000 1.035 396 L CA -0.439 54.221 54.840 -0.300 0.000 0.806 396 L CB 0.487 42.322 42.059 -0.373 0.000 1.214 396 L HN 0.441 nan 8.230 nan 0.000 0.426 397 F N 1.202 121.113 119.950 -0.064 0.000 2.546 397 F HA 0.334 4.862 4.527 0.002 0.000 0.320 397 F C 0.465 176.249 175.800 -0.026 0.000 1.076 397 F CA -0.869 57.127 58.000 -0.007 0.000 0.928 397 F CB 1.452 40.491 39.000 0.065 0.000 1.189 397 F HN 0.393 nan 8.300 nan 0.000 0.465 398 N N 1.753 120.561 118.700 0.179 0.000 2.401 398 N HA 0.111 4.852 4.740 0.002 0.000 0.255 398 N C 0.652 176.263 175.510 0.169 0.000 1.110 398 N CA 0.152 53.293 53.050 0.152 0.000 0.949 398 N CB 1.451 40.028 38.487 0.149 0.000 1.110 398 N HN 0.473 nan 8.380 nan 0.000 0.490 399 V N 4.094 124.072 119.914 0.105 0.000 2.427 399 V HA -0.182 3.939 4.120 0.002 0.000 0.248 399 V C 1.526 177.577 176.094 -0.071 0.000 1.051 399 V CA 1.409 63.700 62.300 -0.016 0.000 1.048 399 V CB -0.584 31.162 31.823 -0.128 0.000 0.666 399 V HN 0.685 nan 8.190 nan 0.000 0.456 400 W N 1.014 122.341 121.300 0.045 0.000 2.381 400 W HA -0.128 4.533 4.660 0.001 0.000 0.301 400 W C 2.084 178.628 176.519 0.041 0.000 1.205 400 W CA 1.208 58.569 57.345 0.028 0.000 1.285 400 W CB -0.112 29.365 29.460 0.029 0.000 1.133 400 W HN 0.499 nan 8.180 nan 0.000 0.521 401 D N -1.288 119.286 120.400 0.290 0.000 2.395 401 D HA 0.076 4.717 4.640 0.002 0.000 0.213 401 D C 0.816 177.217 176.300 0.170 0.000 1.110 401 D CA 0.008 54.133 54.000 0.210 0.000 0.835 401 D CB -0.204 40.711 40.800 0.192 0.000 0.965 401 D HN 0.005 nan 8.370 nan 0.000 0.505 402 R N -0.601 119.995 120.500 0.161 0.000 3.922 402 R HA -0.169 4.172 4.340 0.002 0.000 0.447 402 R C 0.105 176.553 176.300 0.245 0.000 1.035 402 R CA 1.166 57.356 56.100 0.150 0.000 1.289 402 R CB -2.665 27.698 30.300 0.105 0.000 1.906 402 R HN 0.443 nan 8.270 nan 0.000 0.540 403 S N -0.081 115.767 115.700 0.247 0.000 2.580 403 S HA 0.394 4.865 4.470 0.002 0.000 0.274 403 S C 0.072 174.872 174.600 0.334 0.000 1.329 403 S CA -0.779 57.585 58.200 0.274 0.000 1.036 403 S CB 1.037 64.346 63.200 0.181 0.000 0.919 403 S HN 0.240 nan 8.310 nan 0.000 0.515 404 F N 2.835 122.882 119.950 0.161 0.000 2.456 404 F HA 0.391 4.919 4.527 0.001 0.000 0.358 404 F C 0.514 176.238 175.800 -0.126 0.000 1.095 404 F CA -0.671 57.228 58.000 -0.168 0.000 1.216 404 F CB 0.151 39.048 39.000 -0.172 0.000 1.125 404 F HN 0.631 nan 8.300 nan 0.000 0.549 405 L N 3.264 123.860 121.223 -1.046 0.000 2.276 405 L HA 0.209 4.550 4.340 0.002 0.000 0.194 405 L C 0.017 176.286 176.870 -1.001 0.000 1.099 405 L CA 0.320 54.743 54.840 -0.695 0.000 0.800 405 L CB -0.247 41.596 42.059 -0.358 0.000 0.994 405 L HN 0.756 nan 8.230 nan 0.000 0.475 406 Q N -1.173 117.846 119.800 -1.302 0.000 2.874 406 Q HA 0.297 4.638 4.340 0.002 0.000 0.303 406 Q C -1.302 174.495 176.000 -0.339 0.000 0.876 406 Q CA -0.780 54.617 55.803 -0.677 0.000 0.765 406 Q CB 1.379 30.006 28.738 -0.185 0.000 1.478 406 Q HN 0.096 nan 8.270 nan 0.000 0.434 407 S N 0.388 116.110 115.700 0.036 0.000 2.672 407 S HA 0.814 5.285 4.470 0.002 0.000 0.276 407 S C -0.622 174.009 174.600 0.051 0.000 1.207 407 S CA -0.654 57.599 58.200 0.089 0.000 1.002 407 S CB 1.392 64.674 63.200 0.138 0.000 0.998 407 S HN 0.700 nan 8.310 nan 0.000 0.542 408 L N 0.974 122.229 121.223 0.053 0.000 2.505 408 L HA 0.758 5.099 4.340 0.002 0.000 0.266 408 L C -0.421 176.472 176.870 0.037 0.000 0.954 408 L CA -0.306 54.567 54.840 0.055 0.000 0.852 408 L CB 1.419 43.520 42.059 0.070 0.000 1.282 408 L HN 1.103 nan 8.230 nan 0.000 0.403 409 A N 5.513 128.348 122.820 0.026 0.000 2.282 409 A HA 0.809 5.130 4.320 0.002 0.000 0.319 409 A C -2.085 175.492 177.584 -0.012 0.000 1.121 409 A CA -1.436 50.607 52.037 0.011 0.000 0.836 409 A CB 0.486 19.494 19.000 0.013 0.000 1.146 409 A HN 0.701 nan 8.150 nan 0.000 0.494 410 P HA -0.151 nan 4.420 nan 0.000 0.218 410 P C 1.354 178.631 177.300 -0.039 0.000 1.148 410 P CA 2.066 65.144 63.100 -0.036 0.000 0.822 410 P CB 0.087 31.774 31.700 -0.022 0.000 0.784 411 S N -2.191 113.495 115.700 -0.023 0.000 2.607 411 S HA 0.019 4.490 4.470 0.002 0.000 0.224 411 S C 0.654 175.240 174.600 -0.023 0.000 0.969 411 S CA 0.235 58.422 58.200 -0.022 0.000 0.927 411 S CB -0.650 62.543 63.200 -0.011 0.000 0.772 411 S HN 0.222 nan 8.310 nan 0.000 0.533 412 E N 0.693 120.878 120.200 -0.025 0.000 2.243 412 E HA 0.619 4.970 4.350 0.002 0.000 0.260 412 E C -1.023 175.560 176.600 -0.029 0.000 0.985 412 E CA -0.749 55.643 56.400 -0.014 0.000 0.858 412 E CB 1.500 31.208 29.700 0.013 0.000 1.210 412 E HN 0.011 nan 8.360 nan 0.000 0.411 413 S N 0.703 116.402 115.700 -0.002 0.000 2.482 413 S HA 0.376 4.847 4.470 0.002 0.000 0.303 413 S C -1.357 173.303 174.600 0.100 0.000 1.091 413 S CA -0.649 57.561 58.200 0.016 0.000 1.057 413 S CB 0.490 63.689 63.200 -0.001 0.000 1.031 413 S HN 0.382 nan 8.310 nan 0.000 0.485 414 F N 3.322 123.287 119.950 0.026 0.000 2.404 414 F HA 0.461 4.989 4.527 0.002 0.000 0.345 414 F C 0.147 176.014 175.800 0.112 0.000 1.110 414 F CA -0.066 57.993 58.000 0.100 0.000 1.130 414 F CB 0.615 39.756 39.000 0.234 0.000 1.129 414 F HN 0.469 nan 8.300 nan 0.000 0.500 415 Q N 6.013 125.441 119.800 -0.620 0.000 2.375 415 Q HA 0.606 4.947 4.340 0.002 0.000 0.271 415 Q C -1.710 173.872 176.000 -0.696 0.000 1.074 415 Q CA -1.145 54.392 55.803 -0.444 0.000 0.808 415 Q CB 3.173 31.780 28.738 -0.219 0.000 1.327 415 Q HN 0.743 nan 8.270 nan 0.000 0.441 416 I N 0.126 120.492 120.570 -0.340 0.000 2.571 416 I HA 0.140 4.311 4.170 0.002 0.000 0.289 416 I C -1.188 174.901 176.117 -0.047 0.000 1.115 416 I CA -0.072 61.110 61.300 -0.196 0.000 1.045 416 I CB 2.334 40.314 38.000 -0.034 0.000 1.238 416 I HN 0.323 nan 8.210 nan 0.000 0.424 417 E N 6.803 126.981 120.200 -0.037 0.000 2.259 417 E HA 0.532 4.882 4.350 0.002 0.000 0.281 417 E C -0.766 175.849 176.600 0.025 0.000 1.037 417 E CA -0.327 56.072 56.400 0.000 0.000 0.854 417 E CB 1.294 30.989 29.700 -0.009 0.000 1.051 417 E HN 0.503 nan 8.360 nan 0.000 0.409 418 L N 3.428 124.679 121.223 0.047 0.000 2.341 418 L HA 0.503 4.844 4.340 0.002 0.000 0.278 418 L C 0.503 177.401 176.870 0.047 0.000 1.005 418 L CA -0.882 53.993 54.840 0.058 0.000 0.818 418 L CB 1.798 43.912 42.059 0.091 0.000 1.259 418 L HN 0.369 nan 8.230 nan 0.000 0.418 419 K N 2.956 123.370 120.400 0.023 0.000 2.286 419 K HA 0.175 4.495 4.320 0.002 0.000 0.256 419 K C -2.291 174.305 176.600 -0.007 0.000 0.999 419 K CA -1.318 54.963 56.287 -0.011 0.000 0.908 419 K CB 0.017 32.490 32.500 -0.043 0.000 0.981 419 K HN 0.283 nan 8.250 nan 0.000 0.500 420 P HA -0.112 nan 4.420 nan 0.000 0.265 420 P C -0.807 176.407 177.300 -0.144 0.000 1.193 420 P CA 0.869 63.907 63.100 -0.102 0.000 0.765 420 P CB 0.142 31.649 31.700 -0.322 0.000 0.823 421 H N -2.065 116.916 119.070 -0.150 0.000 3.415 421 H HA -0.201 4.356 4.556 0.001 0.000 0.213 421 H C 0.499 175.805 175.328 -0.036 0.000 1.091 421 H CA 0.296 56.178 56.048 -0.277 0.000 1.182 421 H CB -1.135 28.118 29.762 -0.849 0.000 1.160 421 H HN 0.517 nan 8.280 nan 0.000 0.319 422 Q N 1.700 121.577 119.800 0.128 0.000 2.230 422 Q HA 0.486 4.827 4.340 0.002 0.000 0.248 422 Q C -0.046 176.039 176.000 0.143 0.000 0.915 422 Q CA 0.173 56.040 55.803 0.107 0.000 0.900 422 Q CB 1.445 30.213 28.738 0.050 0.000 1.229 422 Q HN 0.331 nan 8.270 nan 0.000 0.439 427 K N 2.229 122.663 120.400 0.057 0.000 2.185 427 K HA 0.740 5.061 4.320 0.002 0.000 0.269 427 K C -1.555 175.038 176.600 -0.012 0.000 0.987 427 K CA -0.621 55.654 56.287 -0.019 0.000 0.865 427 K CB 1.156 33.694 32.500 0.063 0.000 1.090 427 K HN 0.394 nan 8.250 nan 0.000 0.450 428 L N 3.026 124.169 121.223 -0.134 0.000 2.294 428 L HA 0.350 4.691 4.340 0.002 0.000 0.283 428 L C -0.392 176.466 176.870 -0.021 0.000 1.015 428 L CA 0.035 54.851 54.840 -0.040 0.000 0.831 428 L CB 1.293 43.329 42.059 -0.039 0.000 1.217 428 L HN 0.544 nan 8.230 nan 0.000 0.420 429 S N 5.329 121.090 115.700 0.101 0.000 2.519 429 S HA 0.740 5.211 4.470 0.002 0.000 0.309 429 S C -2.523 172.142 174.600 0.109 0.000 1.100 429 S CA -1.424 56.840 58.200 0.107 0.000 1.059 429 S CB 1.374 64.708 63.200 0.223 0.000 1.008 429 S HN 0.334 nan 8.310 nan 0.000 0.478 430 P HA 0.266 nan 4.420 nan 0.000 0.271 430 P C -0.776 176.562 177.300 0.063 0.000 1.244 430 P CA -0.195 62.937 63.100 0.053 0.000 0.793 430 P CB 0.480 32.198 31.700 0.030 0.000 0.984 431 D N 0.000 120.430 120.400 0.050 0.000 6.856 431 D HA 0.000 4.641 4.640 0.002 0.000 0.175 431 D CA 0.000 54.027 54.000 0.045 0.000 0.868 431 D CB 0.000 40.825 40.800 0.041 0.000 0.688 431 D HN 0.000 nan 8.370 nan 0.000 0.683