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 3f55_1_D DATA FIRST_RESID 2 DATA SEQUENCE VGVCYGMQGN NLPPVSEVIA LYKKSNITRM RIYDPNQAVL EALRGSNIEL DATA SEQUENCE ILGVPNSDLQ SLTNPSNAKS WVQKNVRGFW SSVRFRYIAV GNEISPVNRG DATA SEQUENCE TAWLAQFVLP AMRNIHDAIR SAGLQDQIKV STAIDLTLVG NSYPPSAGAF DATA SEQUENCE RDDVRSYLNP IIRFLSSIRS PLLANIYPYF TYAGNPRDIS LPYALFTSPS DATA SEQUENCE VVVWDGQRGY KNLFDATLDA LYSALERASG GSLEVVVSES GWPSAGAFAA DATA SEQUENCE TFDNGRTYLS NLIQHVKRGT PKRPKRAIET YLFAMFDENK KQPEVEKHFG DATA SEQUENCE LFFPNKWQKY NLNFS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.010 176.094 -0.139 0.000 1.182 2 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 2 V CB 0.000 31.848 31.823 0.041 0.000 1.184 3 G N 0.483 109.084 108.800 -0.333 0.000 2.705 3 G HA2 0.797 4.757 3.960 -0.000 0.000 0.299 3 G HA3 0.797 4.757 3.960 -0.000 0.000 0.299 3 G C -1.340 173.616 174.900 0.094 0.000 1.315 3 G CA -0.945 44.049 45.100 -0.176 0.000 1.045 3 G HN 0.982 nan 8.290 nan 0.000 0.517 4 V N -0.700 119.388 119.914 0.290 0.000 2.711 4 V HA 0.227 4.346 4.120 -0.000 0.000 0.304 4 V C -0.384 175.947 176.094 0.396 0.000 1.097 4 V CA -0.925 61.526 62.300 0.251 0.000 0.906 4 V CB 1.462 33.245 31.823 -0.067 0.000 1.015 4 V HN 0.940 nan 8.190 nan 0.000 0.427 5 C N 4.721 124.275 119.300 0.424 0.000 2.629 5 C HA 0.210 4.670 4.460 -0.000 0.000 0.410 5 C C 0.151 175.417 174.990 0.461 0.000 1.339 5 C CA -0.255 59.056 59.018 0.489 0.000 1.810 5 C CB -0.815 27.409 27.740 0.807 0.000 2.549 5 C HN 0.784 nan 8.230 nan 0.000 0.589 6 Y N 3.379 123.873 120.300 0.324 0.000 2.804 6 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 6 Y C 0.595 176.682 175.900 0.312 0.000 1.092 6 Y CA -0.777 57.489 58.100 0.276 0.000 1.315 6 Y CB -0.060 38.537 38.460 0.228 0.000 1.188 6 Y HN 0.791 nan 8.280 nan 0.000 0.512 7 G N 4.284 113.149 108.800 0.109 0.000 2.476 7 G HA2 0.381 4.340 3.960 -0.000 0.000 0.269 7 G HA3 0.381 4.340 3.960 -0.000 0.000 0.269 7 G C 0.167 174.958 174.900 -0.182 0.000 1.195 7 G CA -0.685 44.405 45.100 -0.018 0.000 0.843 7 G HN 0.738 nan 8.290 nan 0.000 0.545 8 M N 0.230 119.727 119.600 -0.171 0.000 2.289 8 M HA 0.150 4.629 4.480 -0.000 0.000 0.335 8 M C 0.732 177.000 176.300 -0.053 0.000 0.961 8 M CA 0.071 55.277 55.300 -0.157 0.000 1.018 8 M CB 0.969 33.433 32.600 -0.227 0.000 1.678 8 M HN 0.452 nan 8.290 nan 0.000 0.589 9 Q N 2.048 121.829 119.800 -0.032 0.000 3.004 9 Q HA 0.285 4.625 4.340 -0.000 0.000 0.256 9 Q C 0.085 176.088 176.000 0.005 0.000 1.387 9 Q CA -0.255 55.542 55.803 -0.010 0.000 0.962 9 Q CB -0.042 28.692 28.738 -0.006 0.000 1.676 9 Q HN 0.374 nan 8.270 nan 0.000 0.568 10 G N 1.387 110.189 108.800 0.002 0.000 2.711 10 G HA2 0.129 4.089 3.960 -0.000 0.000 0.288 10 G HA3 0.129 4.089 3.960 -0.000 0.000 0.288 10 G C -0.030 174.866 174.900 -0.006 0.000 1.451 10 G CA -0.888 44.215 45.100 0.005 0.000 1.186 10 G HN 0.495 nan 8.290 nan 0.000 0.560 11 N N 0.855 119.554 118.700 -0.001 0.000 2.567 11 N HA -0.030 4.710 4.740 -0.000 0.000 0.195 11 N C 0.671 176.175 175.510 -0.010 0.000 1.242 11 N CA 0.497 53.546 53.050 -0.002 0.000 0.884 11 N CB 0.071 38.561 38.487 0.005 0.000 1.007 11 N HN 0.489 nan 8.380 nan 0.000 0.450 12 N N -0.993 117.693 118.700 -0.024 0.000 2.390 12 N HA 0.134 4.873 4.740 -0.000 0.000 0.259 12 N C -1.132 174.321 175.510 -0.095 0.000 1.395 12 N CA -0.457 52.570 53.050 -0.037 0.000 0.852 12 N CB -0.212 38.266 38.487 -0.015 0.000 1.371 12 N HN 0.061 nan 8.380 nan 0.000 0.491 13 L N 0.614 121.761 121.223 -0.125 0.000 2.349 13 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 13 L C -1.810 174.927 176.870 -0.221 0.000 1.115 13 L CA -1.850 52.826 54.840 -0.273 0.000 0.820 13 L CB 0.358 42.303 42.059 -0.190 0.000 1.135 13 L HN -0.065 nan 8.230 nan 0.000 0.445 14 P HA 0.044 nan 4.420 nan 0.000 0.266 14 P C -2.442 174.841 177.300 -0.027 0.000 1.193 14 P CA -0.648 62.365 63.100 -0.145 0.000 0.770 14 P CB -0.217 31.396 31.700 -0.145 0.000 0.836 15 P HA -0.073 nan 4.420 nan 0.000 0.266 15 P C 1.046 178.391 177.300 0.075 0.000 1.195 15 P CA 0.111 63.237 63.100 0.042 0.000 0.768 15 P CB 0.311 32.027 31.700 0.028 0.000 0.838 16 V N 2.442 122.420 119.914 0.106 0.000 2.311 16 V HA -0.359 3.761 4.120 -0.000 0.000 0.256 16 V C 2.288 178.401 176.094 0.032 0.000 1.077 16 V CA 2.812 65.184 62.300 0.120 0.000 1.067 16 V CB -1.607 30.283 31.823 0.113 0.000 0.659 16 V HN 0.751 nan 8.190 nan 0.000 0.451 17 S N -0.280 115.434 115.700 0.024 0.000 2.356 17 S HA -0.281 4.189 4.470 -0.000 0.000 0.223 17 S C 1.849 176.450 174.600 0.000 0.000 1.032 17 S CA 1.736 59.936 58.200 0.001 0.000 1.005 17 S CB -0.593 62.613 63.200 0.009 0.000 0.867 17 S HN 0.712 nan 8.310 nan 0.000 0.449 18 E N 0.781 120.993 120.200 0.021 0.000 2.118 18 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 18 E C 2.146 178.772 176.600 0.045 0.000 0.992 18 E CA 1.229 57.648 56.400 0.032 0.000 0.804 18 E CB -0.417 29.308 29.700 0.040 0.000 0.741 18 E HN 0.387 nan 8.360 nan 0.000 0.458 19 V N 1.694 121.643 119.914 0.057 0.000 2.231 19 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 19 V C 2.255 178.361 176.094 0.019 0.000 1.054 19 V CA 1.509 63.850 62.300 0.068 0.000 1.015 19 V CB -0.427 31.347 31.823 -0.081 0.000 0.638 19 V HN 0.303 nan 8.190 nan 0.000 0.444 20 I N 0.582 121.088 120.570 -0.105 0.000 2.151 20 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 20 I C 2.759 178.867 176.117 -0.015 0.000 1.080 20 I CA 2.074 63.289 61.300 -0.142 0.000 1.339 20 I CB -1.962 35.932 38.000 -0.175 0.000 1.039 20 I HN 0.330 nan 8.210 nan 0.000 0.409 21 A N 1.048 123.860 122.820 -0.014 0.000 1.869 21 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 21 A C 2.365 179.948 177.584 -0.000 0.000 1.203 21 A CA 2.103 54.139 52.037 -0.002 0.000 0.638 21 A CB -1.229 17.774 19.000 0.006 0.000 0.831 21 A HN 0.390 nan 8.150 nan 0.000 0.450 22 L N -1.637 119.574 121.223 -0.020 0.000 2.081 22 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 22 L C 2.257 179.022 176.870 -0.176 0.000 1.080 22 L CA 1.927 56.698 54.840 -0.115 0.000 0.754 22 L CB -0.939 40.981 42.059 -0.232 0.000 0.893 22 L HN 0.522 nan 8.230 nan 0.000 0.433 23 Y N 0.109 120.252 120.300 -0.261 0.000 2.060 23 Y HA -0.306 4.243 4.550 -0.000 0.000 0.276 23 Y C 2.543 178.346 175.900 -0.161 0.000 1.127 23 Y CA 2.189 60.133 58.100 -0.260 0.000 1.104 23 Y CB -0.351 37.954 38.460 -0.258 0.000 0.983 23 Y HN 0.105 nan 8.280 nan 0.000 0.483 24 K N 0.103 120.543 120.400 0.067 0.000 2.127 24 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 24 K C 2.069 178.674 176.600 0.009 0.000 1.047 24 K CA 2.000 58.297 56.287 0.017 0.000 0.927 24 K CB -0.202 32.295 32.500 -0.005 0.000 0.716 24 K HN 0.231 nan 8.250 nan 0.000 0.450 25 K N 0.407 120.809 120.400 0.004 0.000 2.116 25 K HA 0.009 4.328 4.320 -0.000 0.000 0.203 25 K C 1.462 178.078 176.600 0.027 0.000 1.052 25 K CA 1.058 57.354 56.287 0.015 0.000 0.952 25 K CB 0.219 32.731 32.500 0.020 0.000 0.729 25 K HN -0.087 nan 8.250 nan 0.000 0.446 26 S N 1.619 117.322 115.700 0.004 0.000 2.650 26 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 26 S C -0.293 174.362 174.600 0.091 0.000 0.960 26 S CA 0.228 58.468 58.200 0.067 0.000 0.925 26 S CB -0.179 63.044 63.200 0.039 0.000 0.775 26 S HN 0.422 nan 8.310 nan 0.000 0.525 27 N N 0.556 119.281 118.700 0.042 0.000 2.776 27 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 27 N C -0.649 174.881 175.510 0.033 0.000 1.112 27 N CA 0.592 53.676 53.050 0.057 0.000 0.733 27 N CB -1.984 36.563 38.487 0.100 0.000 1.097 27 N HN 0.459 nan 8.380 nan 0.000 0.558 28 I N 1.282 121.812 120.570 -0.067 0.000 2.291 28 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 28 I C 1.714 177.853 176.117 0.036 0.000 1.050 28 I CA -0.240 60.987 61.300 -0.123 0.000 1.245 28 I CB 0.968 38.735 38.000 -0.388 0.000 1.405 28 I HN 0.094 nan 8.210 nan 0.000 0.478 29 T N 2.408 116.975 114.554 0.021 0.000 3.129 29 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 29 T C 0.782 175.503 174.700 0.035 0.000 1.117 29 T CA 0.058 62.170 62.100 0.020 0.000 1.034 29 T CB 0.031 68.901 68.868 0.004 0.000 0.968 29 T HN 0.476 nan 8.240 nan 0.000 0.526 30 R N 0.333 120.879 120.500 0.077 0.000 2.621 30 R HA 0.710 5.050 4.340 -0.000 0.000 0.284 30 R C -1.150 175.327 176.300 0.296 0.000 0.998 30 R CA -0.608 55.592 56.100 0.167 0.000 0.895 30 R CB 2.341 32.707 30.300 0.110 0.000 1.195 30 R HN 0.284 nan 8.270 nan 0.000 0.450 31 M N 1.902 121.662 119.600 0.267 0.000 2.619 31 M HA 0.541 5.021 4.480 -0.000 0.000 0.297 31 M C -1.589 174.777 176.300 0.111 0.000 1.229 31 M CA -0.822 54.593 55.300 0.192 0.000 0.860 31 M CB 2.693 35.197 32.600 -0.161 0.000 1.741 31 M HN 0.624 nan 8.290 nan 0.000 0.462 32 R N 4.800 125.343 120.500 0.071 0.000 2.514 32 R HA 0.622 4.962 4.340 -0.000 0.000 0.296 32 R C -1.774 174.488 176.300 -0.063 0.000 1.012 32 R CA -0.528 55.497 56.100 -0.125 0.000 0.897 32 R CB 1.247 31.346 30.300 -0.335 0.000 1.184 32 R HN 0.859 nan 8.270 nan 0.000 0.440 33 I N 1.352 121.879 120.570 -0.071 0.000 2.474 33 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 33 I C -0.567 175.523 176.117 -0.045 0.000 1.005 33 I CA -0.958 60.369 61.300 0.046 0.000 1.113 33 I CB 1.772 39.849 38.000 0.129 0.000 1.289 33 I HN 0.681 nan 8.210 nan 0.000 0.436 34 Y N 2.793 123.147 120.300 0.089 0.000 2.561 34 Y HA 0.049 4.599 4.550 -0.000 0.000 0.291 34 Y C 0.061 176.017 175.900 0.093 0.000 1.141 34 Y CA 0.048 58.195 58.100 0.079 0.000 1.303 34 Y CB -0.033 38.469 38.460 0.070 0.000 1.015 34 Y HN 0.762 nan 8.280 nan 0.000 0.547 35 D N -2.073 118.462 120.400 0.224 0.000 2.661 35 D HA 0.199 4.838 4.640 -0.000 0.000 0.228 35 D C -3.113 173.294 176.300 0.180 0.000 1.183 35 D CA -2.766 51.357 54.000 0.206 0.000 0.844 35 D CB 1.526 42.429 40.800 0.172 0.000 1.555 35 D HN -0.325 nan 8.370 nan 0.000 0.453 36 P HA 0.055 nan 4.420 nan 0.000 0.249 36 P C -0.656 176.666 177.300 0.036 0.000 1.737 36 P CA -0.280 62.874 63.100 0.090 0.000 1.128 36 P CB 0.008 31.702 31.700 -0.010 0.000 1.942 37 N N 3.122 121.847 118.700 0.041 0.000 2.411 37 N HA 0.009 4.749 4.740 -0.000 0.000 0.259 37 N C 1.183 176.686 175.510 -0.013 0.000 1.103 37 N CA -0.101 52.970 53.050 0.034 0.000 0.954 37 N CB 0.886 39.411 38.487 0.063 0.000 1.085 37 N HN 0.174 nan 8.380 nan 0.000 0.485 38 Q N 3.283 123.091 119.800 0.012 0.000 2.030 38 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 38 Q C 1.717 177.731 176.000 0.023 0.000 0.986 38 Q CA 1.775 57.599 55.803 0.034 0.000 0.843 38 Q CB -0.785 28.014 28.738 0.101 0.000 0.904 38 Q HN 0.784 nan 8.270 nan 0.000 0.420 39 A N 0.554 123.400 122.820 0.043 0.000 2.032 39 A HA -0.134 4.186 4.320 -0.000 0.000 0.221 39 A C 2.431 180.024 177.584 0.015 0.000 1.165 39 A CA 1.650 53.713 52.037 0.044 0.000 0.645 39 A CB -0.547 18.486 19.000 0.055 0.000 0.807 39 A HN 0.216 nan 8.150 nan 0.000 0.453 40 V N -0.405 119.511 119.914 0.003 0.000 2.407 40 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 40 V C 2.484 178.490 176.094 -0.145 0.000 1.041 40 V CA 1.605 63.895 62.300 -0.018 0.000 1.040 40 V CB -0.714 31.149 31.823 0.068 0.000 0.671 40 V HN 0.558 nan 8.190 nan 0.000 0.455 41 L N -0.244 120.825 121.223 -0.256 0.000 2.042 41 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 41 L C 2.779 179.408 176.870 -0.401 0.000 1.076 41 L CA 1.421 55.930 54.840 -0.553 0.000 0.749 41 L CB -0.636 40.741 42.059 -1.138 0.000 0.893 41 L HN 0.336 nan 8.230 nan 0.000 0.432 42 E N 0.365 120.483 120.200 -0.137 0.000 2.017 42 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 42 E C 2.304 178.905 176.600 0.002 0.000 0.997 42 E CA 1.544 57.995 56.400 0.086 0.000 0.804 42 E CB -0.408 29.365 29.700 0.122 0.000 0.757 42 E HN 0.467 nan 8.360 nan 0.000 0.448 43 A N 0.949 123.746 122.820 -0.038 0.000 2.131 43 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 43 A C 2.242 179.762 177.584 -0.108 0.000 1.158 43 A CA 0.863 52.864 52.037 -0.059 0.000 0.665 43 A CB -0.553 18.410 19.000 -0.061 0.000 0.795 43 A HN 0.159 nan 8.150 nan 0.000 0.460 44 L N -0.951 120.181 121.223 -0.151 0.000 2.446 44 L HA 0.039 4.379 4.340 -0.000 0.000 0.219 44 L C 0.628 177.396 176.870 -0.170 0.000 1.116 44 L CA -0.143 54.574 54.840 -0.205 0.000 0.844 44 L CB -0.106 41.780 42.059 -0.288 0.000 0.970 44 L HN 0.272 nan 8.230 nan 0.000 0.457 45 R N 0.531 120.973 120.500 -0.097 0.000 2.446 45 R HA 0.165 4.505 4.340 -0.000 0.000 0.314 45 R C 1.166 177.426 176.300 -0.067 0.000 1.003 45 R CA 0.751 56.821 56.100 -0.051 0.000 1.018 45 R CB -0.095 30.229 30.300 0.040 0.000 0.945 45 R HN 0.293 nan 8.270 nan 0.000 0.419 46 G N 1.528 110.274 108.800 -0.089 0.000 2.176 46 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.253 46 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.253 46 G C 0.969 175.816 174.900 -0.089 0.000 0.979 46 G CA 0.581 45.632 45.100 -0.082 0.000 0.641 46 G HN 0.670 nan 8.290 nan 0.000 0.530 47 S N 0.271 115.905 115.700 -0.111 0.000 2.453 47 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 47 S C 1.374 175.910 174.600 -0.107 0.000 1.005 47 S CA 1.361 59.494 58.200 -0.112 0.000 0.949 47 S CB -0.443 62.668 63.200 -0.149 0.000 0.774 47 S HN 1.399 nan 8.310 nan 0.000 0.510 48 N N -0.007 118.619 118.700 -0.124 0.000 2.863 48 N HA -0.142 4.597 4.740 -0.000 0.000 0.245 48 N C -0.799 174.648 175.510 -0.106 0.000 1.001 48 N CA 1.031 54.014 53.050 -0.111 0.000 0.901 48 N CB -1.852 36.587 38.487 -0.080 0.000 1.124 48 N HN 0.549 nan 8.380 nan 0.000 0.582 49 I N 2.078 122.571 120.570 -0.129 0.000 2.421 49 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 49 I C 0.760 176.806 176.117 -0.118 0.000 1.089 49 I CA 0.011 61.242 61.300 -0.115 0.000 1.354 49 I CB 0.300 38.198 38.000 -0.171 0.000 1.413 49 I HN 0.082 nan 8.210 nan 0.000 0.513 50 E N 5.881 126.048 120.200 -0.054 0.000 2.502 50 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 50 E C -0.657 175.945 176.600 0.003 0.000 0.974 50 E CA 0.059 56.444 56.400 -0.025 0.000 0.936 50 E CB 1.031 30.753 29.700 0.037 0.000 0.926 50 E HN 0.316 nan 8.360 nan 0.000 0.459 51 L N 3.554 124.762 121.223 -0.025 0.000 2.401 51 L HA 0.479 4.818 4.340 -0.000 0.000 0.266 51 L C -1.279 175.635 176.870 0.074 0.000 0.991 51 L CA -0.455 54.380 54.840 -0.008 0.000 0.818 51 L CB 1.588 43.572 42.059 -0.126 0.000 1.321 51 L HN 0.450 nan 8.230 nan 0.000 0.413 52 I N 5.024 125.614 120.570 0.034 0.000 2.339 52 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 52 I C -1.032 175.117 176.117 0.053 0.000 0.994 52 I CA -0.674 60.653 61.300 0.045 0.000 1.191 52 I CB 1.705 39.610 38.000 -0.158 0.000 1.343 52 I HN 0.438 nan 8.210 nan 0.000 0.458 53 L N 7.085 128.404 121.223 0.160 0.000 2.262 53 L HA 0.621 4.960 4.340 -0.000 0.000 0.288 53 L C 0.288 177.255 176.870 0.161 0.000 1.035 53 L CA 0.081 55.041 54.840 0.200 0.000 0.820 53 L CB 1.055 43.319 42.059 0.340 0.000 1.204 53 L HN 0.573 nan 8.230 nan 0.000 0.424 54 G N 4.226 113.087 108.800 0.101 0.000 2.400 54 G HA2 0.523 4.482 3.960 -0.000 0.000 0.301 54 G HA3 0.523 4.482 3.960 -0.000 0.000 0.301 54 G C -1.098 173.884 174.900 0.136 0.000 1.154 54 G CA -0.514 44.626 45.100 0.066 0.000 0.852 54 G HN 0.440 nan 8.290 nan 0.000 0.511 55 V N 3.816 123.738 119.914 0.013 0.000 2.364 55 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 55 V C -1.860 174.229 176.094 -0.008 0.000 1.036 55 V CA -1.363 60.891 62.300 -0.078 0.000 0.880 55 V CB 1.528 33.141 31.823 -0.350 0.000 0.991 55 V HN 0.558 nan 8.190 nan 0.000 0.460 56 P HA 0.108 nan 4.420 nan 0.000 0.266 56 P C 0.629 177.934 177.300 0.008 0.000 1.195 56 P CA 0.046 63.185 63.100 0.066 0.000 0.768 56 P CB 0.530 32.292 31.700 0.104 0.000 0.838 57 N N 0.819 119.523 118.700 0.006 0.000 2.205 57 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 57 N C 1.451 176.958 175.510 -0.005 0.000 1.015 57 N CA 1.602 54.637 53.050 -0.025 0.000 0.862 57 N CB -0.624 37.830 38.487 -0.055 0.000 0.986 57 N HN 0.450 nan 8.380 nan 0.000 0.429 58 S N -0.420 115.299 115.700 0.031 0.000 2.547 58 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 58 S C 0.844 175.453 174.600 0.015 0.000 0.980 58 S CA 0.658 58.892 58.200 0.057 0.000 0.941 58 S CB 0.148 63.394 63.200 0.076 0.000 0.763 58 S HN 0.151 nan 8.310 nan 0.000 0.532 59 D N 0.289 120.678 120.400 -0.018 0.000 2.398 59 D HA 0.245 4.885 4.640 -0.000 0.000 0.210 59 D C 1.312 177.520 176.300 -0.153 0.000 1.094 59 D CA -0.097 53.868 54.000 -0.058 0.000 0.839 59 D CB 0.118 40.910 40.800 -0.012 0.000 0.963 59 D HN 0.228 nan 8.370 nan 0.000 0.506 60 L N 1.443 122.576 121.223 -0.151 0.000 1.970 60 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 60 L C 2.607 179.279 176.870 -0.330 0.000 1.071 60 L CA 1.793 56.522 54.840 -0.184 0.000 0.751 60 L CB -1.035 40.988 42.059 -0.060 0.000 0.889 60 L HN 0.049 nan 8.230 nan 0.000 0.432 61 Q N -1.139 118.312 119.800 -0.583 0.000 2.096 61 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 61 Q C 2.439 178.149 176.000 -0.483 0.000 0.993 61 Q CA 2.620 57.800 55.803 -1.040 0.000 0.862 61 Q CB -0.339 27.744 28.738 -1.092 0.000 0.915 61 Q HN 0.463 nan 8.270 nan 0.000 0.416 62 S N -0.667 114.861 115.700 -0.286 0.000 2.387 62 S HA -0.141 4.328 4.470 -0.000 0.000 0.230 62 S C 1.502 176.018 174.600 -0.140 0.000 1.035 62 S CA 1.185 59.291 58.200 -0.157 0.000 1.014 62 S CB -0.141 63.012 63.200 -0.078 0.000 0.836 62 S HN 0.444 nan 8.310 nan 0.000 0.466 63 L N 2.009 123.123 121.223 -0.182 0.000 2.591 63 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 63 L C 2.361 179.147 176.870 -0.140 0.000 1.133 63 L CA 1.233 55.974 54.840 -0.166 0.000 0.880 63 L CB -0.806 41.094 42.059 -0.265 0.000 1.033 63 L HN 0.576 nan 8.230 nan 0.000 0.450 64 T N -4.377 110.086 114.554 -0.151 0.000 3.055 64 T HA -0.035 4.314 4.350 -0.000 0.000 0.265 64 T C 1.060 175.726 174.700 -0.057 0.000 1.111 64 T CA 0.069 62.114 62.100 -0.091 0.000 1.118 64 T CB -0.277 68.548 68.868 -0.071 0.000 0.909 64 T HN 0.196 nan 8.240 nan 0.000 0.501 65 N N 2.206 120.868 118.700 -0.064 0.000 2.414 65 N HA 0.228 4.968 4.740 -0.000 0.000 0.256 65 N C -2.192 173.304 175.510 -0.023 0.000 1.029 65 N CA -2.031 50.999 53.050 -0.034 0.000 0.948 65 N CB 2.048 40.514 38.487 -0.034 0.000 1.102 65 N HN -0.058 nan 8.380 nan 0.000 0.496 66 P HA -0.174 nan 4.420 nan 0.000 0.216 66 P C 1.519 178.824 177.300 0.009 0.000 1.157 66 P CA 1.226 64.326 63.100 -0.001 0.000 0.880 66 P CB 0.260 31.961 31.700 0.002 0.000 0.791 67 S N -0.952 114.753 115.700 0.008 0.000 2.365 67 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 67 S C 1.768 176.386 174.600 0.029 0.000 1.039 67 S CA 2.097 60.306 58.200 0.014 0.000 1.033 67 S CB -1.268 61.938 63.200 0.009 0.000 0.887 67 S HN 0.237 nan 8.310 nan 0.000 0.447 68 N N 0.578 119.295 118.700 0.028 0.000 2.270 68 N HA 0.075 4.815 4.740 -0.000 0.000 0.181 68 N C 2.016 177.588 175.510 0.102 0.000 1.016 68 N CA 0.765 53.848 53.050 0.055 0.000 0.870 68 N CB -0.252 38.252 38.487 0.028 0.000 0.979 68 N HN 0.496 nan 8.380 nan 0.000 0.431 69 A N 2.136 124.993 122.820 0.062 0.000 1.855 69 A HA -0.162 4.157 4.320 -0.000 0.000 0.215 69 A C 2.087 179.759 177.584 0.147 0.000 1.191 69 A CA 1.213 53.298 52.037 0.081 0.000 0.613 69 A CB -0.502 18.503 19.000 0.007 0.000 0.829 69 A HN 0.146 nan 8.150 nan 0.000 0.442 70 K N -0.045 120.405 120.400 0.084 0.000 2.074 70 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 70 K C 2.191 178.838 176.600 0.079 0.000 1.048 70 K CA 1.856 58.182 56.287 0.065 0.000 0.926 70 K CB -0.220 32.297 32.500 0.029 0.000 0.713 70 K HN 0.435 nan 8.250 nan 0.000 0.444 71 S N 0.163 115.914 115.700 0.086 0.000 2.368 71 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 71 S C 1.321 175.979 174.600 0.097 0.000 1.030 71 S CA 1.311 59.553 58.200 0.070 0.000 0.999 71 S CB -0.461 62.778 63.200 0.066 0.000 0.844 71 S HN 0.540 nan 8.310 nan 0.000 0.459 72 W N 2.491 123.786 121.300 -0.008 0.000 2.333 72 W HA -0.210 4.450 4.660 -0.000 0.000 0.316 72 W C 2.039 178.554 176.519 -0.006 0.000 1.215 72 W CA 1.464 58.809 57.345 -0.001 0.000 1.278 72 W CB -0.588 28.868 29.460 -0.007 0.000 1.154 72 W HN 0.013 nan 8.180 nan 0.000 0.486 73 V N 0.496 120.607 119.914 0.328 0.000 2.287 73 V HA -0.378 3.741 4.120 -0.000 0.000 0.248 73 V C 2.258 178.334 176.094 -0.030 0.000 1.053 73 V CA 2.342 64.745 62.300 0.172 0.000 1.027 73 V CB -1.485 30.420 31.823 0.137 0.000 0.646 73 V HN 0.242 nan 8.190 nan 0.000 0.447 74 Q N 0.925 120.714 119.800 -0.019 0.000 1.985 74 Q HA -0.257 4.083 4.340 -0.000 0.000 0.207 74 Q C 2.322 178.278 176.000 -0.074 0.000 0.996 74 Q CA 2.438 58.213 55.803 -0.046 0.000 0.851 74 Q CB -0.561 28.158 28.738 -0.032 0.000 0.921 74 Q HN 0.592 nan 8.270 nan 0.000 0.418 75 K N -0.869 119.470 120.400 -0.102 0.000 2.103 75 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 75 K C 1.420 177.974 176.600 -0.078 0.000 1.048 75 K CA 1.607 57.829 56.287 -0.109 0.000 0.930 75 K CB -0.016 32.400 32.500 -0.141 0.000 0.716 75 K HN 0.270 nan 8.250 nan 0.000 0.444 76 N N -0.542 117.998 118.700 -0.267 0.000 2.439 76 N HA -0.043 4.697 4.740 -0.000 0.000 0.176 76 N C 1.705 177.176 175.510 -0.065 0.000 1.029 76 N CA 0.848 53.727 53.050 -0.285 0.000 0.886 76 N CB 0.403 38.263 38.487 -1.044 0.000 1.057 76 N HN 0.004 nan 8.380 nan 0.000 0.437 77 V N 1.639 121.426 119.914 -0.212 0.000 2.490 77 V HA 0.080 4.200 4.120 -0.000 0.000 0.238 77 V C 2.248 178.306 176.094 -0.060 0.000 1.056 77 V CA 0.699 62.755 62.300 -0.407 0.000 1.075 77 V CB -0.178 31.408 31.823 -0.395 0.000 0.746 77 V HN 0.094 nan 8.190 nan 0.000 0.479 78 R N 1.042 121.532 120.500 -0.016 0.000 2.070 78 R HA -0.081 4.259 4.340 -0.000 0.000 0.233 78 R C 2.333 178.714 176.300 0.135 0.000 1.137 78 R CA 1.577 57.709 56.100 0.053 0.000 0.945 78 R CB -1.086 29.194 30.300 -0.033 0.000 0.845 78 R HN 0.537 nan 8.270 nan 0.000 0.430 79 G N -0.327 108.487 108.800 0.023 0.000 2.601 79 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 79 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 79 G C 0.628 175.367 174.900 -0.267 0.000 1.132 79 G CA 0.624 45.636 45.100 -0.147 0.000 0.761 79 G HN 0.243 nan 8.290 nan 0.000 0.550 80 F N -3.611 116.474 119.950 0.225 0.000 2.871 80 F HA 0.300 4.827 4.527 -0.000 0.000 0.344 80 F C 1.616 177.641 175.800 0.374 0.000 1.078 80 F CA -1.839 56.323 58.000 0.269 0.000 1.149 80 F CB -0.076 39.144 39.000 0.366 0.000 1.087 80 F HN 0.136 nan 8.300 nan 0.000 0.557 81 W N 1.312 122.861 121.300 0.415 0.000 2.284 81 W HA -0.375 4.285 4.660 -0.000 0.000 0.337 81 W C 2.676 179.324 176.519 0.215 0.000 1.322 81 W CA 2.842 60.395 57.345 0.347 0.000 1.245 81 W CB -1.036 28.528 29.460 0.174 0.000 1.141 81 W HN -0.010 nan 8.180 nan 0.000 0.465 82 S N -0.854 114.813 115.700 -0.054 0.000 2.442 82 S HA -0.152 4.317 4.470 -0.000 0.000 0.236 82 S C 1.952 176.415 174.600 -0.228 0.000 1.007 82 S CA 1.758 59.755 58.200 -0.339 0.000 0.965 82 S CB -0.473 62.665 63.200 -0.103 0.000 0.773 82 S HN 0.298 nan 8.310 nan 0.000 0.504 83 S N 0.011 115.669 115.700 -0.069 0.000 2.355 83 S HA 0.195 4.665 4.470 -0.000 0.000 0.216 83 S C 0.445 174.955 174.600 -0.149 0.000 1.037 83 S CA 0.220 58.387 58.200 -0.055 0.000 0.955 83 S CB 0.112 63.356 63.200 0.074 0.000 0.877 83 S HN 0.308 nan 8.310 nan 0.000 0.488 84 V N 3.263 123.057 119.914 -0.200 0.000 2.461 84 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 84 V C 0.362 176.060 176.094 -0.660 0.000 1.047 84 V CA -0.254 61.706 62.300 -0.565 0.000 0.955 84 V CB 0.933 32.122 31.823 -1.058 0.000 0.988 84 V HN 0.276 nan 8.190 nan 0.000 0.471 85 R N 4.252 124.462 120.500 -0.483 0.000 4.164 85 R HA 0.247 4.587 4.340 -0.000 0.000 0.195 85 R C -0.747 175.420 176.300 -0.221 0.000 1.712 85 R CA -0.183 55.740 56.100 -0.295 0.000 1.457 85 R CB -0.338 29.845 30.300 -0.195 0.000 1.387 85 R HN 0.518 nan 8.270 nan 0.000 0.785 86 F N 0.634 120.582 119.950 -0.003 0.000 2.602 86 F HA -0.032 4.495 4.527 -0.000 0.000 0.385 86 F C 1.850 177.643 175.800 -0.011 0.000 1.063 86 F CA 0.403 58.420 58.000 0.027 0.000 1.233 86 F CB 0.381 39.447 39.000 0.110 0.000 1.067 86 F HN 0.211 nan 8.300 nan 0.000 0.564 87 R N 1.685 122.243 120.500 0.096 0.000 2.225 87 R HA 0.199 4.538 4.340 -0.000 0.000 0.194 87 R C -0.850 175.199 176.300 -0.418 0.000 0.949 87 R CA 0.344 56.322 56.100 -0.204 0.000 1.088 87 R CB 0.481 30.608 30.300 -0.287 0.000 1.106 87 R HN 0.601 nan 8.270 nan 0.000 0.566 88 Y N -0.630 119.759 120.300 0.149 0.000 2.588 88 Y HA 0.468 5.018 4.550 -0.000 0.000 0.343 88 Y C -0.692 175.269 175.900 0.102 0.000 1.065 88 Y CA -1.025 57.139 58.100 0.107 0.000 1.038 88 Y CB 1.806 40.302 38.460 0.059 0.000 1.297 88 Y HN -0.162 nan 8.280 nan 0.000 0.467 89 I N 2.104 122.829 120.570 0.258 0.000 2.437 89 I HA 0.461 4.631 4.170 -0.000 0.000 0.279 89 I C -0.376 175.793 176.117 0.086 0.000 1.028 89 I CA -0.912 60.486 61.300 0.163 0.000 1.142 89 I CB 1.482 39.565 38.000 0.138 0.000 1.266 89 I HN 0.773 nan 8.210 nan 0.000 0.461 90 A N 7.074 129.918 122.820 0.041 0.000 2.915 90 A HA 0.367 4.686 4.320 -0.000 0.000 0.292 90 A C 0.256 177.814 177.584 -0.042 0.000 1.632 90 A CA -0.283 51.742 52.037 -0.019 0.000 1.337 90 A CB -0.551 18.409 19.000 -0.066 0.000 1.111 90 A HN 0.504 nan 8.150 nan 0.000 0.569 91 V N 2.332 122.209 119.914 -0.062 0.000 2.390 91 V HA 0.456 4.576 4.120 -0.000 0.000 0.260 91 V C 1.092 177.136 176.094 -0.084 0.000 1.043 91 V CA 0.881 63.111 62.300 -0.116 0.000 1.047 91 V CB -1.152 30.590 31.823 -0.135 0.000 1.066 91 V HN 1.599 nan 8.190 nan 0.000 0.481 92 G N 4.074 112.830 108.800 -0.072 0.000 2.777 92 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.686 92 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.686 92 G C -0.812 174.073 174.900 -0.026 0.000 1.177 92 G CA -0.229 44.843 45.100 -0.047 0.000 0.775 92 G HN 1.107 nan 8.290 nan 0.000 0.613 93 N N 0.757 119.448 118.700 -0.014 0.000 2.430 93 N HA 0.512 5.252 4.740 -0.000 0.000 0.290 93 N C 0.256 175.752 175.510 -0.024 0.000 1.063 93 N CA -0.005 53.048 53.050 0.005 0.000 0.883 93 N CB 0.965 39.502 38.487 0.082 0.000 1.465 93 N HN 0.868 nan 8.380 nan 0.000 0.493 94 E N 1.752 121.933 120.200 -0.032 0.000 2.271 94 E HA -0.216 4.133 4.350 -0.000 0.000 0.223 94 E C -0.706 175.834 176.600 -0.099 0.000 1.223 94 E CA 0.532 56.897 56.400 -0.057 0.000 0.704 94 E CB -1.176 28.485 29.700 -0.065 0.000 1.194 94 E HN 0.561 nan 8.360 nan 0.000 0.375 95 I N 0.775 121.284 120.570 -0.102 0.000 2.412 95 I HA 0.337 4.507 4.170 -0.000 0.000 0.296 95 I C 0.333 176.286 176.117 -0.273 0.000 0.987 95 I CA -0.509 60.676 61.300 -0.192 0.000 1.180 95 I CB 1.860 39.752 38.000 -0.180 0.000 1.340 95 I HN 0.073 nan 8.210 nan 0.000 0.455 96 S N 6.936 122.406 115.700 -0.383 0.000 2.548 96 S HA 0.502 4.971 4.470 -0.000 0.000 0.276 96 S C -2.276 172.020 174.600 -0.507 0.000 1.129 96 S CA -1.372 56.556 58.200 -0.452 0.000 0.931 96 S CB 2.105 65.158 63.200 -0.245 0.000 1.068 96 S HN 0.423 nan 8.310 nan 0.000 0.480 97 P HA 0.078 nan 4.420 nan 0.000 0.247 97 P C 0.917 178.082 177.300 -0.225 0.000 1.225 97 P CA 0.532 63.382 63.100 -0.416 0.000 0.768 97 P CB -0.071 31.390 31.700 -0.398 0.000 1.020 98 V N -5.363 114.436 119.914 -0.190 0.000 3.480 98 V HA 0.351 4.471 4.120 -0.000 0.000 0.263 98 V C 0.511 176.548 176.094 -0.095 0.000 1.442 98 V CA -0.121 62.112 62.300 -0.112 0.000 1.053 98 V CB -0.673 31.102 31.823 -0.081 0.000 0.846 98 V HN -0.127 nan 8.190 nan 0.000 0.440 99 N N 2.576 121.201 118.700 -0.126 0.000 2.431 99 N HA 0.182 4.922 4.740 -0.000 0.000 0.265 99 N C 1.161 176.625 175.510 -0.077 0.000 1.184 99 N CA 0.358 53.348 53.050 -0.101 0.000 0.943 99 N CB 1.403 39.815 38.487 -0.124 0.000 1.080 99 N HN 0.472 nan 8.380 nan 0.000 0.477 100 R N 2.673 123.160 120.500 -0.022 0.000 2.174 100 R HA -0.190 4.150 4.340 -0.000 0.000 0.253 100 R C 1.658 178.029 176.300 0.119 0.000 1.165 100 R CA 2.092 58.221 56.100 0.049 0.000 0.984 100 R CB -0.269 30.055 30.300 0.040 0.000 0.873 100 R HN 0.650 nan 8.270 nan 0.000 0.456 101 G N -1.297 107.524 108.800 0.035 0.000 2.403 101 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 101 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 101 G C 1.095 175.931 174.900 -0.108 0.000 1.154 101 G CA 1.062 46.198 45.100 0.059 0.000 0.784 101 G HN 0.527 nan 8.290 nan 0.000 0.538 102 T N -2.950 111.419 114.554 -0.307 0.000 3.200 102 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 102 T C 1.921 176.213 174.700 -0.681 0.000 1.009 102 T CA 0.853 62.569 62.100 -0.639 0.000 0.907 102 T CB 0.883 69.488 68.868 -0.439 0.000 1.120 102 T HN 0.227 nan 8.240 nan 0.000 0.534 103 A N 2.551 125.096 122.820 -0.459 0.000 1.851 103 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 103 A C 2.117 179.513 177.584 -0.314 0.000 1.195 103 A CA 1.632 53.505 52.037 -0.273 0.000 0.622 103 A CB -1.331 17.661 19.000 -0.013 0.000 0.831 103 A HN 0.873 nan 8.150 nan 0.000 0.444 104 W N -0.516 120.695 121.300 -0.149 0.000 2.632 104 W HA 0.052 4.712 4.660 -0.000 0.000 0.248 104 W C 1.132 177.506 176.519 -0.241 0.000 1.259 104 W CA 0.474 57.714 57.345 -0.175 0.000 1.288 104 W CB -1.139 28.263 29.460 -0.097 0.000 1.136 104 W HN 0.266 nan 8.180 nan 0.000 0.640 105 L N 0.699 121.521 121.223 -0.669 0.000 2.357 105 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 105 L C 2.905 179.565 176.870 -0.350 0.000 1.075 105 L CA 0.745 55.318 54.840 -0.444 0.000 0.830 105 L CB -0.908 40.823 42.059 -0.547 0.000 0.996 105 L HN -0.105 nan 8.230 nan 0.000 0.467 106 A N 0.144 122.717 122.820 -0.413 0.000 1.909 106 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 106 A C 2.074 179.584 177.584 -0.123 0.000 1.223 106 A CA 1.797 53.623 52.037 -0.352 0.000 0.658 106 A CB -0.563 18.075 19.000 -0.604 0.000 0.831 106 A HN 0.429 nan 8.150 nan 0.000 0.462 107 Q N -1.537 118.097 119.800 -0.276 0.000 2.443 107 Q HA -0.122 4.218 4.340 -0.000 0.000 0.213 107 Q C 1.321 177.218 176.000 -0.172 0.000 0.982 107 Q CA 0.976 56.635 55.803 -0.240 0.000 0.894 107 Q CB -0.375 28.156 28.738 -0.345 0.000 0.947 107 Q HN 0.795 nan 8.270 nan 0.000 0.480 108 F N -1.354 118.581 119.950 -0.025 0.000 2.656 108 F HA 0.012 4.539 4.527 -0.000 0.000 0.291 108 F C 2.162 177.920 175.800 -0.071 0.000 1.122 108 F CA -0.440 57.532 58.000 -0.048 0.000 1.427 108 F CB -0.670 38.297 39.000 -0.055 0.000 1.125 108 F HN -0.202 nan 8.300 nan 0.000 0.583 109 V N 0.283 120.269 119.914 0.120 0.000 2.220 109 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 109 V C 2.468 178.503 176.094 -0.099 0.000 1.049 109 V CA 1.825 64.135 62.300 0.017 0.000 1.003 109 V CB -0.836 31.024 31.823 0.062 0.000 0.634 109 V HN 0.239 nan 8.190 nan 0.000 0.444 110 L N 1.032 122.168 121.223 -0.146 0.000 2.042 110 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 110 L C -0.123 176.598 176.870 -0.249 0.000 1.076 110 L CA 2.449 57.123 54.840 -0.276 0.000 0.749 110 L CB -1.937 39.962 42.059 -0.267 0.000 0.893 110 L HN 0.280 nan 8.230 nan 0.000 0.432 111 P HA -0.083 nan 4.420 nan 0.000 0.218 111 P C 1.484 178.718 177.300 -0.110 0.000 1.149 111 P CA 1.728 64.774 63.100 -0.090 0.000 0.817 111 P CB -0.126 31.573 31.700 -0.001 0.000 0.785 112 A N -0.861 121.894 122.820 -0.108 0.000 1.897 112 A HA -0.141 4.178 4.320 -0.000 0.000 0.215 112 A C 2.179 179.662 177.584 -0.168 0.000 1.181 112 A CA 1.543 53.498 52.037 -0.136 0.000 0.620 112 A CB -1.384 17.535 19.000 -0.135 0.000 0.821 112 A HN 0.075 nan 8.150 nan 0.000 0.443 113 M N -1.015 118.449 119.600 -0.227 0.000 2.159 113 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 113 M C 2.376 178.526 176.300 -0.251 0.000 1.063 113 M CA 1.481 56.621 55.300 -0.268 0.000 1.110 113 M CB -0.333 32.002 32.600 -0.441 0.000 1.374 113 M HN 0.357 nan 8.290 nan 0.000 0.411 114 R N 0.128 120.418 120.500 -0.351 0.000 2.075 114 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 114 R C 1.919 178.267 176.300 0.079 0.000 1.126 114 R CA 1.288 57.318 56.100 -0.116 0.000 0.963 114 R CB -0.418 29.801 30.300 -0.135 0.000 0.858 114 R HN 0.452 nan 8.270 nan 0.000 0.435 115 N N 0.832 119.533 118.700 0.002 0.000 2.135 115 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 115 N C 1.802 177.337 175.510 0.042 0.000 1.027 115 N CA 1.019 54.080 53.050 0.019 0.000 0.849 115 N CB -0.198 38.278 38.487 -0.019 0.000 1.002 115 N HN 0.103 nan 8.380 nan 0.000 0.425 116 I N 1.144 121.726 120.570 0.020 0.000 2.315 116 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 116 I C 2.241 178.432 176.117 0.124 0.000 1.125 116 I CA 1.366 62.689 61.300 0.040 0.000 1.392 116 I CB -1.218 36.764 38.000 -0.030 0.000 1.065 116 I HN 0.232 nan 8.210 nan 0.000 0.424 117 H N 1.475 120.596 119.070 0.085 0.000 2.294 117 H HA -0.110 4.446 4.556 -0.000 0.000 0.306 117 H C 1.818 177.192 175.328 0.075 0.000 1.065 117 H CA 1.801 57.925 56.048 0.126 0.000 1.343 117 H CB -0.122 29.814 29.762 0.290 0.000 1.396 117 H HN 0.121 nan 8.280 nan 0.000 0.506 118 D N 0.184 120.613 120.400 0.048 0.000 2.170 118 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 118 D C 2.051 178.300 176.300 -0.085 0.000 1.004 118 D CA 1.670 55.643 54.000 -0.045 0.000 0.860 118 D CB -0.540 40.278 40.800 0.030 0.000 0.931 118 D HN 0.568 nan 8.370 nan 0.000 0.448 119 A N 0.506 123.301 122.820 -0.042 0.000 1.898 119 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 119 A C 2.207 179.744 177.584 -0.079 0.000 1.183 119 A CA 0.407 52.419 52.037 -0.042 0.000 0.622 119 A CB -0.288 18.714 19.000 0.005 0.000 0.824 119 A HN 0.102 nan 8.150 nan 0.000 0.444 120 I N -0.092 120.434 120.570 -0.073 0.000 2.335 120 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 120 I C 2.507 178.526 176.117 -0.164 0.000 1.129 120 I CA 1.421 62.665 61.300 -0.094 0.000 1.402 120 I CB -0.978 37.009 38.000 -0.022 0.000 1.069 120 I HN 0.410 nan 8.210 nan 0.000 0.424 121 R N 0.428 120.786 120.500 -0.238 0.000 2.073 121 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 121 R C 2.463 178.662 176.300 -0.169 0.000 1.120 121 R CA 1.350 57.298 56.100 -0.252 0.000 0.967 121 R CB 0.095 30.177 30.300 -0.363 0.000 0.862 121 R HN 0.214 nan 8.270 nan 0.000 0.436 122 S N 0.600 116.216 115.700 -0.141 0.000 2.365 122 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 122 S C 1.632 176.157 174.600 -0.126 0.000 1.039 122 S CA 1.528 59.663 58.200 -0.109 0.000 1.033 122 S CB -0.175 62.976 63.200 -0.083 0.000 0.887 122 S HN 0.521 nan 8.310 nan 0.000 0.447 123 A N 0.456 123.182 122.820 -0.157 0.000 2.291 123 A HA 0.486 4.805 4.320 -0.000 0.000 0.220 123 A C 1.327 178.752 177.584 -0.264 0.000 1.262 123 A CA 0.496 52.407 52.037 -0.210 0.000 0.867 123 A CB -1.169 17.683 19.000 -0.247 0.000 0.888 123 A HN 0.847 nan 8.150 nan 0.000 0.487 124 G N -0.698 107.984 108.800 -0.197 0.000 2.366 124 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.299 124 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.299 124 G C 0.445 175.220 174.900 -0.208 0.000 1.020 124 G CA 0.729 45.724 45.100 -0.176 0.000 1.026 124 G HN 0.581 nan 8.290 nan 0.000 0.512 125 L N -0.239 120.863 121.223 -0.201 0.000 2.701 125 L HA 0.103 4.443 4.340 -0.000 0.000 0.238 125 L C 2.773 179.623 176.870 -0.034 0.000 1.106 125 L CA 0.558 55.303 54.840 -0.158 0.000 0.898 125 L CB -0.036 41.892 42.059 -0.219 0.000 1.188 125 L HN 0.514 nan 8.230 nan 0.000 0.508 126 Q N 0.073 119.844 119.800 -0.049 0.000 2.389 126 Q HA -0.253 4.087 4.340 -0.000 0.000 0.213 126 Q C 0.394 176.432 176.000 0.063 0.000 0.989 126 Q CA 1.662 57.478 55.803 0.021 0.000 0.891 126 Q CB -0.360 28.367 28.738 -0.017 0.000 0.923 126 Q HN 0.474 nan 8.270 nan 0.000 0.455 127 D N 0.203 120.631 120.400 0.047 0.000 2.333 127 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 127 D C 1.053 177.403 176.300 0.084 0.000 0.984 127 D CA 0.605 54.643 54.000 0.062 0.000 0.873 127 D CB 0.397 41.228 40.800 0.052 0.000 0.935 127 D HN 0.329 nan 8.370 nan 0.000 0.521 128 Q N -0.504 119.364 119.800 0.114 0.000 2.322 128 Q HA 0.335 4.675 4.340 -0.000 0.000 0.250 128 Q C 0.215 176.285 176.000 0.117 0.000 0.853 128 Q CA 0.256 56.141 55.803 0.137 0.000 0.951 128 Q CB 1.757 30.643 28.738 0.247 0.000 1.114 128 Q HN 0.140 nan 8.270 nan 0.000 0.523 129 I N 1.840 122.486 120.570 0.127 0.000 2.405 129 I HA 0.287 4.457 4.170 -0.000 0.000 0.280 129 I C -0.570 175.623 176.117 0.127 0.000 1.027 129 I CA -0.911 60.462 61.300 0.121 0.000 1.161 129 I CB 0.922 39.007 38.000 0.141 0.000 1.300 129 I HN -0.224 nan 8.210 nan 0.000 0.463 130 K N 5.112 125.587 120.400 0.125 0.000 2.249 130 K HA 0.425 4.745 4.320 -0.000 0.000 0.280 130 K C -0.345 176.402 176.600 0.245 0.000 1.033 130 K CA -0.503 55.906 56.287 0.204 0.000 0.946 130 K CB 2.198 34.870 32.500 0.287 0.000 1.005 130 K HN 0.251 nan 8.250 nan 0.000 0.469 131 V N 1.520 121.561 119.914 0.211 0.000 2.509 131 V HA 0.389 4.508 4.120 -0.000 0.000 0.284 131 V C 0.677 176.871 176.094 0.167 0.000 1.047 131 V CA -0.286 62.134 62.300 0.199 0.000 0.952 131 V CB 1.387 33.358 31.823 0.246 0.000 0.988 131 V HN 0.864 nan 8.190 nan 0.000 0.469 132 S N 2.137 117.908 115.700 0.120 0.000 2.929 132 S HA 0.727 5.197 4.470 -0.000 0.000 0.311 132 S C -0.820 173.785 174.600 0.007 0.000 1.213 132 S CA -0.217 58.022 58.200 0.065 0.000 0.908 132 S CB 2.180 65.397 63.200 0.028 0.000 1.287 132 S HN 0.862 nan 8.310 nan 0.000 0.594 133 T N 0.561 115.101 114.554 -0.023 0.000 2.993 133 T HA 0.683 5.032 4.350 -0.000 0.000 0.312 133 T C -1.599 173.072 174.700 -0.048 0.000 1.115 133 T CA -0.027 62.049 62.100 -0.041 0.000 1.027 133 T CB 1.183 70.020 68.868 -0.051 0.000 1.116 133 T HN 0.936 nan 8.240 nan 0.000 0.464 134 A N 4.903 127.696 122.820 -0.045 0.000 2.249 134 A HA 0.766 5.086 4.320 -0.000 0.000 0.314 134 A C 0.050 177.619 177.584 -0.025 0.000 1.290 134 A CA -0.752 51.258 52.037 -0.045 0.000 0.893 134 A CB -0.221 18.747 19.000 -0.053 0.000 1.165 134 A HN 0.928 nan 8.150 nan 0.000 0.530 135 I N 0.343 120.902 120.570 -0.020 0.000 2.562 135 I HA 0.725 4.895 4.170 -0.000 0.000 0.301 135 I C -0.339 175.777 176.117 -0.002 0.000 1.003 135 I CA -0.973 60.323 61.300 -0.006 0.000 1.127 135 I CB 1.913 39.918 38.000 0.009 0.000 1.304 135 I HN 0.628 nan 8.210 nan 0.000 0.446 136 D N 5.147 125.542 120.400 -0.008 0.000 2.451 136 D HA 0.255 4.894 4.640 -0.000 0.000 0.259 136 D C 0.162 176.468 176.300 0.009 0.000 1.201 136 D CA -0.537 53.463 54.000 -0.001 0.000 1.028 136 D CB 1.085 41.866 40.800 -0.031 0.000 1.095 136 D HN 0.674 nan 8.370 nan 0.000 0.539 137 L N -0.101 121.126 121.223 0.006 0.000 2.872 137 L HA 0.137 4.477 4.340 -0.000 0.000 0.245 137 L C 1.634 178.501 176.870 -0.004 0.000 1.211 137 L CA 0.056 54.900 54.840 0.006 0.000 1.013 137 L CB -0.261 41.784 42.059 -0.023 0.000 1.326 137 L HN 0.604 nan 8.230 nan 0.000 0.525 138 T N -3.379 111.167 114.554 -0.012 0.000 2.904 138 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 138 T C 1.773 176.480 174.700 0.013 0.000 1.059 138 T CA 0.581 62.667 62.100 -0.024 0.000 1.137 138 T CB -0.175 68.664 68.868 -0.049 0.000 0.879 138 T HN 0.250 nan 8.240 nan 0.000 0.467 139 L N 1.016 122.271 121.223 0.053 0.000 2.187 139 L HA 0.029 4.369 4.340 -0.000 0.000 0.213 139 L C 0.891 177.923 176.870 0.269 0.000 1.100 139 L CA 0.463 55.382 54.840 0.132 0.000 0.765 139 L CB -0.611 41.527 42.059 0.133 0.000 0.904 139 L HN 0.201 nan 8.230 nan 0.000 0.437 140 V N 0.541 120.561 119.914 0.177 0.000 2.455 140 V HA 0.148 4.267 4.120 -0.000 0.000 0.273 140 V C 1.220 177.297 176.094 -0.028 0.000 1.045 140 V CA 0.463 62.778 62.300 0.025 0.000 0.976 140 V CB 1.114 32.863 31.823 -0.124 0.000 0.993 140 V HN 0.296 nan 8.190 nan 0.000 0.475 141 G N 4.107 112.887 108.800 -0.033 0.000 3.020 141 G HA2 0.085 4.045 3.960 -0.000 0.000 0.217 141 G HA3 0.085 4.045 3.960 -0.000 0.000 0.217 141 G C 0.329 175.181 174.900 -0.081 0.000 1.144 141 G CA -0.047 45.028 45.100 -0.041 0.000 0.760 141 G HN 0.633 nan 8.290 nan 0.000 0.548 142 N N -0.493 118.133 118.700 -0.124 0.000 2.478 142 N HA 0.355 5.095 4.740 -0.000 0.000 0.291 142 N C 0.157 175.540 175.510 -0.212 0.000 1.090 142 N CA -0.150 52.815 53.050 -0.141 0.000 0.911 142 N CB 1.719 40.157 38.487 -0.082 0.000 1.546 142 N HN -0.090 nan 8.380 nan 0.000 0.500 143 S N 0.987 116.490 115.700 -0.329 0.000 2.817 143 S HA 0.267 4.737 4.470 -0.000 0.000 0.262 143 S C -0.835 173.549 174.600 -0.360 0.000 1.051 143 S CA -0.189 57.779 58.200 -0.386 0.000 1.185 143 S CB -0.088 62.833 63.200 -0.464 0.000 1.152 143 S HN 0.397 nan 8.310 nan 0.000 0.653 144 Y N 3.984 124.263 120.300 -0.035 0.000 2.334 144 Y HA 0.653 5.203 4.550 -0.000 0.000 0.336 144 Y C -2.144 173.753 175.900 -0.005 0.000 0.960 144 Y CA -3.005 55.083 58.100 -0.020 0.000 1.164 144 Y CB 0.652 39.107 38.460 -0.008 0.000 1.155 144 Y HN 0.135 nan 8.280 nan 0.000 0.478 145 P HA 0.328 nan 4.420 nan 0.000 0.282 145 P C -2.408 174.927 177.300 0.058 0.000 1.287 145 P CA -1.774 61.416 63.100 0.149 0.000 0.792 145 P CB 1.474 33.259 31.700 0.142 0.000 1.163 146 P HA -0.160 nan 4.420 nan 0.000 0.215 146 P C 1.832 179.133 177.300 0.002 0.000 1.153 146 P CA 2.014 65.062 63.100 -0.087 0.000 0.853 146 P CB -0.367 31.157 31.700 -0.294 0.000 0.788 147 S N -0.570 115.180 115.700 0.083 0.000 2.465 147 S HA -0.106 4.363 4.470 -0.000 0.000 0.241 147 S C 1.718 176.340 174.600 0.037 0.000 1.000 147 S CA 1.109 59.360 58.200 0.084 0.000 0.964 147 S CB -1.218 62.051 63.200 0.116 0.000 0.763 147 S HN 0.120 nan 8.310 nan 0.000 0.512 148 A N 1.080 123.910 122.820 0.017 0.000 2.462 148 A HA 0.604 4.924 4.320 -0.000 0.000 0.261 148 A C 1.053 178.602 177.584 -0.058 0.000 1.323 148 A CA -0.035 51.998 52.037 -0.006 0.000 0.913 148 A CB -0.884 18.124 19.000 0.013 0.000 1.028 148 A HN 0.590 nan 8.150 nan 0.000 0.511 149 G N 0.077 108.824 108.800 -0.088 0.000 2.313 149 G HA2 0.499 4.459 3.960 -0.000 0.000 0.250 149 G HA3 0.499 4.459 3.960 -0.000 0.000 0.250 149 G C -0.058 174.715 174.900 -0.210 0.000 1.281 149 G CA 0.655 45.651 45.100 -0.172 0.000 0.917 149 G HN 1.096 nan 8.290 nan 0.000 0.501 150 A N 2.368 125.037 122.820 -0.252 0.000 2.520 150 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 150 A C -0.909 176.526 177.584 -0.249 0.000 1.051 150 A CA -0.772 51.128 52.037 -0.228 0.000 0.690 150 A CB 1.091 20.039 19.000 -0.086 0.000 1.281 150 A HN 0.522 nan 8.150 nan 0.000 0.402 151 F N 1.578 121.516 119.950 -0.020 0.000 2.418 151 F HA 0.398 4.924 4.527 -0.000 0.000 0.341 151 F C 1.464 177.253 175.800 -0.018 0.000 1.120 151 F CA 0.133 58.120 58.000 -0.020 0.000 1.232 151 F CB 0.786 39.781 39.000 -0.007 0.000 1.175 151 F HN 0.567 nan 8.300 nan 0.000 0.569 152 R N 2.254 122.865 120.500 0.185 0.000 2.566 152 R HA -0.107 4.232 4.340 -0.000 0.000 0.273 152 R C 0.711 177.066 176.300 0.092 0.000 0.981 152 R CA 0.044 56.198 56.100 0.090 0.000 1.091 152 R CB 0.191 30.526 30.300 0.058 0.000 0.924 152 R HN 0.623 nan 8.270 nan 0.000 0.411 153 D N 2.078 122.513 120.400 0.058 0.000 2.221 153 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 153 D C 0.762 177.085 176.300 0.038 0.000 0.982 153 D CA 1.437 55.468 54.000 0.051 0.000 0.857 153 D CB -0.084 40.736 40.800 0.032 0.000 0.934 153 D HN 0.603 nan 8.370 nan 0.000 0.475 154 D N -0.144 120.272 120.400 0.026 0.000 2.400 154 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 154 D C 1.280 177.584 176.300 0.008 0.000 1.184 154 D CA 0.011 54.016 54.000 0.009 0.000 0.853 154 D CB -0.176 40.620 40.800 -0.006 0.000 0.944 154 D HN 0.215 nan 8.370 nan 0.000 0.501 155 V N -4.605 115.327 119.914 0.030 0.000 3.392 155 V HA 0.334 4.453 4.120 -0.000 0.000 0.294 155 V C 1.675 177.789 176.094 0.033 0.000 1.561 155 V CA -0.553 61.773 62.300 0.042 0.000 1.056 155 V CB 0.347 32.190 31.823 0.033 0.000 0.882 155 V HN -0.067 nan 8.190 nan 0.000 0.440 156 R N 1.472 121.986 120.500 0.023 0.000 2.066 156 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 156 R C 2.326 178.613 176.300 -0.021 0.000 1.131 156 R CA 1.682 57.780 56.100 -0.004 0.000 0.955 156 R CB -1.071 29.247 30.300 0.031 0.000 0.851 156 R HN 0.607 nan 8.270 nan 0.000 0.432 157 S N 0.770 116.474 115.700 0.006 0.000 2.370 157 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 157 S C 1.703 176.304 174.600 0.002 0.000 1.033 157 S CA 1.495 59.696 58.200 0.001 0.000 1.011 157 S CB -0.403 62.804 63.200 0.012 0.000 0.852 157 S HN 0.408 nan 8.310 nan 0.000 0.457 158 Y N 1.890 122.129 120.300 -0.102 0.000 2.130 158 Y HA 0.016 4.565 4.550 -0.000 0.000 0.287 158 Y C 1.939 177.750 175.900 -0.149 0.000 1.124 158 Y CA 1.194 59.219 58.100 -0.125 0.000 1.118 158 Y CB -0.610 37.768 38.460 -0.137 0.000 0.994 158 Y HN 0.109 nan 8.280 nan 0.000 0.497 159 L N 0.279 121.305 121.223 -0.327 0.000 2.017 159 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 159 L C 2.239 178.905 176.870 -0.338 0.000 1.073 159 L CA 1.364 55.920 54.840 -0.473 0.000 0.745 159 L CB -0.776 40.976 42.059 -0.511 0.000 0.894 159 L HN 0.302 nan 8.230 nan 0.000 0.432 160 N N 0.054 118.630 118.700 -0.207 0.000 2.064 160 N HA -0.214 4.526 4.740 -0.000 0.000 0.200 160 N C -0.671 174.771 175.510 -0.113 0.000 1.028 160 N CA 1.950 54.928 53.050 -0.121 0.000 0.880 160 N CB -1.970 36.478 38.487 -0.065 0.000 1.062 160 N HN 0.244 nan 8.380 nan 0.000 0.454 161 P HA -0.076 nan 4.420 nan 0.000 0.216 161 P C 1.631 178.874 177.300 -0.095 0.000 1.153 161 P CA 1.006 64.044 63.100 -0.102 0.000 0.858 161 P CB -0.010 31.610 31.700 -0.133 0.000 0.789 162 I N -1.418 119.035 120.570 -0.195 0.000 2.202 162 I HA -0.192 3.977 4.170 -0.000 0.000 0.242 162 I C 2.254 178.341 176.117 -0.051 0.000 1.091 162 I CA 1.317 62.517 61.300 -0.168 0.000 1.368 162 I CB -0.550 37.246 38.000 -0.339 0.000 1.058 162 I HN -0.141 nan 8.210 nan 0.000 0.410 163 I N 0.386 120.898 120.570 -0.097 0.000 2.361 163 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 163 I C 2.687 178.805 176.117 0.001 0.000 1.133 163 I CA 1.205 62.480 61.300 -0.041 0.000 1.413 163 I CB -0.407 37.565 38.000 -0.047 0.000 1.073 163 I HN 0.190 nan 8.210 nan 0.000 0.424 164 R N 0.062 120.565 120.500 0.006 0.000 2.075 164 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 164 R C 2.363 178.688 176.300 0.040 0.000 1.126 164 R CA 1.488 57.600 56.100 0.020 0.000 0.963 164 R CB -0.553 29.759 30.300 0.019 0.000 0.858 164 R HN 0.245 nan 8.270 nan 0.000 0.435 165 F N 1.965 121.861 119.950 -0.090 0.000 2.069 165 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 165 F C 2.007 177.741 175.800 -0.111 0.000 1.113 165 F CA 1.536 59.474 58.000 -0.103 0.000 1.214 165 F CB -0.338 38.589 39.000 -0.123 0.000 0.978 165 F HN -0.113 nan 8.300 nan 0.000 0.474 166 L N -0.642 120.582 121.223 0.002 0.000 2.079 166 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 166 L C 2.534 179.325 176.870 -0.132 0.000 1.081 166 L CA 1.423 56.208 54.840 -0.091 0.000 0.752 166 L CB -1.037 41.032 42.059 0.018 0.000 0.896 166 L HN 0.098 nan 8.230 nan 0.000 0.433 167 S N -0.278 115.372 115.700 -0.083 0.000 2.368 167 S HA -0.167 4.302 4.470 -0.000 0.000 0.225 167 S C 2.169 176.709 174.600 -0.100 0.000 1.030 167 S CA 1.661 59.823 58.200 -0.063 0.000 0.999 167 S CB -0.197 62.985 63.200 -0.030 0.000 0.844 167 S HN 0.640 nan 8.310 nan 0.000 0.459 168 S N 1.834 117.438 115.700 -0.160 0.000 2.470 168 S HA 0.090 4.560 4.470 -0.000 0.000 0.225 168 S C 1.560 176.025 174.600 -0.224 0.000 1.006 168 S CA 0.474 58.574 58.200 -0.166 0.000 0.934 168 S CB -0.677 62.430 63.200 -0.155 0.000 0.778 168 S HN 0.735 nan 8.310 nan 0.000 0.517 169 I N -1.702 118.643 120.570 -0.375 0.000 3.861 169 I HA 0.433 4.603 4.170 -0.000 0.000 0.329 169 I C 0.245 176.257 176.117 -0.174 0.000 1.321 169 I CA -0.728 60.356 61.300 -0.359 0.000 1.126 169 I CB -0.404 37.102 38.000 -0.823 0.000 1.018 169 I HN -0.040 nan 8.210 nan 0.000 0.407 170 R N 1.147 121.573 120.500 -0.122 0.000 3.322 170 R HA -0.133 4.206 4.340 -0.000 0.000 0.253 170 R C -0.448 175.850 176.300 -0.004 0.000 0.987 170 R CA 0.530 56.605 56.100 -0.042 0.000 0.666 170 R CB -1.935 28.360 30.300 -0.009 0.000 1.072 170 R HN 0.536 nan 8.270 nan 0.000 0.447 171 S N 0.096 115.781 115.700 -0.025 0.000 2.593 171 S HA 0.573 5.043 4.470 -0.000 0.000 0.297 171 S C -1.828 172.805 174.600 0.055 0.000 1.112 171 S CA -1.215 57.014 58.200 0.048 0.000 1.043 171 S CB 1.972 65.193 63.200 0.035 0.000 1.054 171 S HN 0.115 nan 8.310 nan 0.000 0.516 172 P HA 0.356 nan 4.420 nan 0.000 0.279 172 P C -1.203 176.094 177.300 -0.006 0.000 1.282 172 P CA -0.637 62.486 63.100 0.039 0.000 0.788 172 P CB 0.565 32.275 31.700 0.016 0.000 1.139 173 L N 0.282 121.500 121.223 -0.008 0.000 2.322 173 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 173 L C -1.032 175.797 176.870 -0.069 0.000 1.014 173 L CA -0.751 54.074 54.840 -0.025 0.000 0.815 173 L CB 0.710 42.775 42.059 0.010 0.000 1.247 173 L HN 0.090 nan 8.230 nan 0.000 0.421 174 L N 5.203 126.371 121.223 -0.091 0.000 2.282 174 L HA 0.829 5.169 4.340 -0.000 0.000 0.288 174 L C -0.107 176.723 176.870 -0.066 0.000 1.033 174 L CA 0.050 54.825 54.840 -0.108 0.000 0.807 174 L CB 1.313 43.282 42.059 -0.151 0.000 1.209 174 L HN 0.793 nan 8.230 nan 0.000 0.423 175 A N 3.135 125.920 122.820 -0.057 0.000 2.414 175 A HA 0.767 5.087 4.320 -0.000 0.000 0.306 175 A C -0.892 176.670 177.584 -0.037 0.000 1.054 175 A CA -0.785 51.225 52.037 -0.045 0.000 0.724 175 A CB 1.020 19.981 19.000 -0.066 0.000 1.267 175 A HN 0.590 nan 8.150 nan 0.000 0.418 176 N N 1.533 120.223 118.700 -0.017 0.000 2.426 176 N HA 0.490 5.230 4.740 -0.000 0.000 0.257 176 N C -1.039 174.471 175.510 0.000 0.000 1.002 176 N CA 0.117 53.164 53.050 -0.005 0.000 0.942 176 N CB 1.065 39.600 38.487 0.080 0.000 1.112 176 N HN 0.564 nan 8.380 nan 0.000 0.499 177 I N 2.290 122.787 120.570 -0.121 0.000 2.406 177 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 177 I C -0.876 175.142 176.117 -0.164 0.000 0.999 177 I CA -0.760 60.488 61.300 -0.086 0.000 1.124 177 I CB 1.096 39.002 38.000 -0.157 0.000 1.289 177 I HN 0.335 nan 8.210 nan 0.000 0.441 178 Y N 6.398 126.777 120.300 0.131 0.000 2.681 178 Y HA 0.292 4.842 4.550 -0.000 0.000 0.347 178 Y C -1.957 173.986 175.900 0.071 0.000 1.029 178 Y CA -1.556 56.650 58.100 0.177 0.000 1.279 178 Y CB 1.002 39.682 38.460 0.367 0.000 1.096 178 Y HN 0.426 nan 8.280 nan 0.000 0.580 179 P HA -0.293 nan 4.420 nan 0.000 0.216 179 P C 1.629 178.877 177.300 -0.087 0.000 1.153 179 P CA 1.555 64.669 63.100 0.023 0.000 0.858 179 P CB 0.049 31.762 31.700 0.022 0.000 0.789 180 Y N -0.305 119.675 120.300 -0.534 0.000 2.069 180 Y HA -0.295 4.255 4.550 -0.000 0.000 0.278 180 Y C 1.928 177.480 175.900 -0.580 0.000 1.175 180 Y CA 1.692 59.090 58.100 -1.169 0.000 1.134 180 Y CB -1.281 36.107 38.460 -1.785 0.000 0.965 180 Y HN -0.134 nan 8.280 nan 0.000 0.498 181 F N -0.151 119.499 119.950 -0.499 0.000 2.206 181 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 181 F C 2.520 178.148 175.800 -0.286 0.000 1.090 181 F CA 1.768 59.462 58.000 -0.510 0.000 1.323 181 F CB -1.244 37.630 39.000 -0.211 0.000 1.028 181 F HN -0.042 nan 8.300 nan 0.000 0.492 182 T N -0.711 113.869 114.554 0.044 0.000 2.665 182 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 182 T C 1.728 176.463 174.700 0.059 0.000 1.035 182 T CA 1.944 64.081 62.100 0.062 0.000 1.151 182 T CB -0.729 68.190 68.868 0.085 0.000 0.862 182 T HN 0.401 nan 8.240 nan 0.000 0.438 183 Y N 1.805 122.057 120.300 -0.081 0.000 2.220 183 Y HA 0.181 4.731 4.550 -0.000 0.000 0.291 183 Y C 2.476 178.375 175.900 -0.002 0.000 1.129 183 Y CA 0.626 58.719 58.100 -0.011 0.000 1.161 183 Y CB -0.686 37.791 38.460 0.029 0.000 0.997 183 Y HN 0.158 nan 8.280 nan 0.000 0.522 184 A N 0.212 122.856 122.820 -0.292 0.000 1.978 184 A HA -0.108 4.211 4.320 -0.000 0.000 0.220 184 A C 2.374 179.913 177.584 -0.075 0.000 1.170 184 A CA 1.761 53.671 52.037 -0.211 0.000 0.636 184 A CB -1.583 17.104 19.000 -0.522 0.000 0.810 184 A HN 0.606 nan 8.150 nan 0.000 0.448 185 G N -1.678 107.059 108.800 -0.105 0.000 2.494 185 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.216 185 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.216 185 G C 0.744 175.587 174.900 -0.094 0.000 1.140 185 G CA 0.539 45.594 45.100 -0.074 0.000 0.801 185 G HN 0.433 nan 8.290 nan 0.000 0.536 186 N N 0.035 118.672 118.700 -0.105 0.000 2.765 186 N HA 0.260 4.999 4.740 -0.000 0.000 0.277 186 N C -2.137 173.295 175.510 -0.129 0.000 1.750 186 N CA -1.311 51.688 53.050 -0.083 0.000 0.827 186 N CB 1.739 40.225 38.487 -0.002 0.000 1.200 186 N HN -0.076 nan 8.380 nan 0.000 0.494 187 P HA -0.084 nan 4.420 nan 0.000 0.218 187 P C 1.435 178.729 177.300 -0.010 0.000 1.149 187 P CA 0.822 63.769 63.100 -0.256 0.000 0.817 187 P CB 0.550 32.147 31.700 -0.172 0.000 0.785 188 R N 0.193 120.675 120.500 -0.030 0.000 2.062 188 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 188 R C 1.278 177.589 176.300 0.018 0.000 1.136 188 R CA 1.909 58.009 56.100 0.000 0.000 0.948 188 R CB -0.522 29.762 30.300 -0.027 0.000 0.845 188 R HN 0.074 nan 8.270 nan 0.000 0.430 189 D N -0.203 120.201 120.400 0.006 0.000 2.289 189 D HA 0.032 4.672 4.640 -0.000 0.000 0.207 189 D C 0.147 176.468 176.300 0.035 0.000 0.966 189 D CA 0.570 54.565 54.000 -0.008 0.000 0.868 189 D CB 0.365 41.136 40.800 -0.049 0.000 0.943 189 D HN 0.130 nan 8.370 nan 0.000 0.514 190 I N 1.870 122.520 120.570 0.133 0.000 2.330 190 I HA 0.114 4.284 4.170 -0.000 0.000 0.289 190 I C 0.721 177.069 176.117 0.384 0.000 1.001 190 I CA -0.869 60.603 61.300 0.286 0.000 1.193 190 I CB 0.970 39.203 38.000 0.389 0.000 1.345 190 I HN -0.187 nan 8.210 nan 0.000 0.461 191 S N 5.529 121.404 115.700 0.292 0.000 2.600 191 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 191 S C 0.970 175.719 174.600 0.248 0.000 1.325 191 S CA -0.485 57.874 58.200 0.264 0.000 1.002 191 S CB 1.448 64.733 63.200 0.142 0.000 0.921 191 S HN 0.522 nan 8.310 nan 0.000 0.554 192 L N 1.710 122.998 121.223 0.109 0.000 2.109 192 L HA 0.233 4.573 4.340 -0.000 0.000 0.207 192 L C -1.177 175.580 176.870 -0.190 0.000 1.086 192 L CA 1.119 55.783 54.840 -0.293 0.000 0.760 192 L CB -1.765 40.158 42.059 -0.225 0.000 0.910 192 L HN 0.535 nan 8.230 nan 0.000 0.437 193 P HA -0.213 nan 4.420 nan 0.000 0.217 193 P C 1.241 178.546 177.300 0.009 0.000 1.150 193 P CA 1.193 64.273 63.100 -0.033 0.000 0.832 193 P CB -0.283 31.428 31.700 0.017 0.000 0.787 194 Y N 0.517 120.775 120.300 -0.071 0.000 2.483 194 Y HA -0.074 4.475 4.550 -0.000 0.000 0.291 194 Y C 2.069 177.897 175.900 -0.120 0.000 1.143 194 Y CA 0.840 58.905 58.100 -0.059 0.000 1.289 194 Y CB -0.790 37.669 38.460 -0.002 0.000 0.983 194 Y HN -0.107 nan 8.280 nan 0.000 0.556 195 A N -0.700 122.001 122.820 -0.200 0.000 1.942 195 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 195 A C 1.765 179.149 177.584 -0.333 0.000 1.214 195 A CA 0.586 52.460 52.037 -0.271 0.000 0.686 195 A CB -0.642 18.311 19.000 -0.078 0.000 0.871 195 A HN 0.350 nan 8.150 nan 0.000 0.460 196 L N -1.019 120.031 121.223 -0.288 0.000 2.645 196 L HA 0.168 4.508 4.340 -0.000 0.000 0.235 196 L C -0.118 176.740 176.870 -0.019 0.000 1.150 196 L CA -0.070 54.653 54.840 -0.195 0.000 0.911 196 L CB -0.603 41.278 42.059 -0.296 0.000 1.077 196 L HN 0.362 nan 8.230 nan 0.000 0.438 197 F N -0.695 119.203 119.950 -0.085 0.000 3.069 197 F HA -0.273 4.254 4.527 -0.000 0.000 0.285 197 F C 1.219 176.982 175.800 -0.062 0.000 0.827 197 F CA 1.176 59.121 58.000 -0.091 0.000 1.108 197 F CB -2.445 36.457 39.000 -0.162 0.000 1.252 197 F HN 0.277 nan 8.300 nan 0.000 0.483 198 T N -3.852 110.738 114.554 0.059 0.000 3.268 198 T HA 0.452 4.802 4.350 -0.000 0.000 0.258 198 T C 0.207 174.929 174.700 0.037 0.000 0.966 198 T CA 0.205 62.323 62.100 0.031 0.000 0.952 198 T CB 0.733 69.588 68.868 -0.021 0.000 1.132 198 T HN 0.242 nan 8.240 nan 0.000 0.536 199 S N 2.737 118.479 115.700 0.071 0.000 2.508 199 S HA 0.454 4.923 4.470 -0.000 0.000 0.284 199 S C -1.165 173.472 174.600 0.062 0.000 1.192 199 S CA -1.566 56.680 58.200 0.076 0.000 1.070 199 S CB 1.237 64.515 63.200 0.130 0.000 1.004 199 S HN 0.294 nan 8.310 nan 0.000 0.493 200 P HA 0.102 nan 4.420 nan 0.000 0.236 200 P C -0.133 177.190 177.300 0.039 0.000 1.177 200 P CA 0.171 63.294 63.100 0.037 0.000 0.773 200 P CB 0.124 31.842 31.700 0.029 0.000 0.878 201 S N -1.059 114.663 115.700 0.037 0.000 2.625 201 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 201 S C -0.360 174.237 174.600 -0.005 0.000 1.161 201 S CA -0.875 57.343 58.200 0.029 0.000 0.820 201 S CB 1.652 64.878 63.200 0.044 0.000 1.137 201 S HN 0.000 nan 8.310 nan 0.000 0.470 202 V N 0.652 120.525 119.914 -0.068 0.000 2.599 202 V HA 0.395 4.515 4.120 -0.000 0.000 0.300 202 V C 0.633 176.627 176.094 -0.167 0.000 1.034 202 V CA 0.048 62.221 62.300 -0.212 0.000 1.115 202 V CB 0.545 31.975 31.823 -0.655 0.000 0.934 202 V HN 0.805 nan 8.190 nan 0.000 0.485 203 V N 4.318 124.139 119.914 -0.156 0.000 3.125 203 V HA 0.173 4.293 4.120 -0.000 0.000 0.249 203 V C 0.653 176.617 176.094 -0.216 0.000 1.113 203 V CA 0.879 63.034 62.300 -0.242 0.000 1.106 203 V CB 0.776 32.257 31.823 -0.570 0.000 0.768 203 V HN 0.768 nan 8.190 nan 0.000 0.468 204 V N -0.933 118.894 119.914 -0.145 0.000 2.569 204 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 204 V C -1.586 174.497 176.094 -0.019 0.000 1.044 204 V CA -0.852 61.438 62.300 -0.016 0.000 0.874 204 V CB 1.830 33.709 31.823 0.093 0.000 1.002 204 V HN 0.457 nan 8.190 nan 0.000 0.424 205 W N 3.326 124.698 121.300 0.120 0.000 2.317 205 W HA 0.447 5.107 4.660 -0.000 0.000 0.327 205 W C 0.114 176.709 176.519 0.127 0.000 1.036 205 W CA -0.214 57.192 57.345 0.101 0.000 1.419 205 W CB 0.978 30.469 29.460 0.052 0.000 1.253 205 W HN 0.492 nan 8.180 nan 0.000 0.392 206 D N 3.386 124.035 120.400 0.414 0.000 2.485 206 D HA 0.339 4.979 4.640 -0.000 0.000 0.229 206 D C 0.955 177.431 176.300 0.293 0.000 1.101 206 D CA 0.909 55.117 54.000 0.346 0.000 0.906 206 D CB 0.326 41.397 40.800 0.450 0.000 1.019 206 D HN 0.582 nan 8.370 nan 0.000 0.516 207 G N 3.777 112.723 108.800 0.243 0.000 2.583 207 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.292 207 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.292 207 G C 0.593 175.615 174.900 0.202 0.000 1.203 207 G CA -0.097 45.104 45.100 0.169 0.000 0.987 207 G HN 0.483 nan 8.290 nan 0.000 0.554 208 Q N 1.730 121.623 119.800 0.155 0.000 2.291 208 Q HA 0.210 4.550 4.340 -0.000 0.000 0.211 208 Q C 0.887 177.030 176.000 0.238 0.000 0.925 208 Q CA 0.660 56.560 55.803 0.161 0.000 0.949 208 Q CB 0.089 28.878 28.738 0.086 0.000 1.015 208 Q HN 0.514 nan 8.270 nan 0.000 0.477 209 R N -0.841 119.817 120.500 0.264 0.000 2.513 209 R HA 0.600 4.940 4.340 -0.000 0.000 0.301 209 R C -0.130 176.047 176.300 -0.204 0.000 0.968 209 R CA -0.478 55.630 56.100 0.013 0.000 0.872 209 R CB 1.787 31.988 30.300 -0.165 0.000 1.177 209 R HN 0.011 nan 8.270 nan 0.000 0.444 210 G N 2.549 110.979 108.800 -0.617 0.000 2.384 210 G HA2 0.373 4.333 3.960 -0.000 0.000 0.316 210 G HA3 0.373 4.333 3.960 -0.000 0.000 0.316 210 G C -1.090 173.388 174.900 -0.704 0.000 1.160 210 G CA -0.281 44.100 45.100 -1.198 0.000 0.936 210 G HN 0.392 nan 8.290 nan 0.000 0.455 211 Y N 1.272 121.411 120.300 -0.270 0.000 2.316 211 Y HA 0.291 4.841 4.550 -0.000 0.000 0.331 211 Y C 1.494 177.415 175.900 0.035 0.000 1.083 211 Y CA -0.282 57.805 58.100 -0.021 0.000 1.206 211 Y CB 2.186 40.709 38.460 0.106 0.000 1.195 211 Y HN 0.486 nan 8.280 nan 0.000 0.497 212 K N 1.687 122.238 120.400 0.251 0.000 2.355 212 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 212 K C -0.603 176.183 176.600 0.310 0.000 1.039 212 K CA 0.127 56.555 56.287 0.236 0.000 1.075 212 K CB 0.275 32.869 32.500 0.155 0.000 0.870 212 K HN 0.779 nan 8.250 nan 0.000 0.540 213 N N -1.203 117.626 118.700 0.215 0.000 2.405 213 N HA 0.047 4.786 4.740 -0.000 0.000 0.274 213 N C 0.107 175.216 175.510 -0.669 0.000 1.170 213 N CA -0.673 52.189 53.050 -0.313 0.000 0.848 213 N CB 0.800 39.103 38.487 -0.307 0.000 1.629 213 N HN -0.252 nan 8.380 nan 0.000 0.481 214 L N 0.592 121.068 121.223 -1.245 0.000 2.081 214 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 214 L C 1.527 178.215 176.870 -0.302 0.000 1.080 214 L CA 1.678 56.025 54.840 -0.821 0.000 0.754 214 L CB -0.946 40.766 42.059 -0.579 0.000 0.893 214 L HN 0.770 nan 8.230 nan 0.000 0.433 215 F N 0.693 120.413 119.950 -0.383 0.000 2.011 215 F HA -0.317 4.210 4.527 -0.000 0.000 0.296 215 F C 2.322 178.116 175.800 -0.010 0.000 1.144 215 F CA 2.338 60.265 58.000 -0.123 0.000 1.185 215 F CB -0.593 38.399 39.000 -0.013 0.000 0.961 215 F HN 0.212 nan 8.300 nan 0.000 0.485 216 D N 0.520 121.115 120.400 0.324 0.000 2.116 216 D HA -0.244 4.395 4.640 -0.000 0.000 0.193 216 D C 2.320 178.660 176.300 0.066 0.000 0.998 216 D CA 1.742 55.947 54.000 0.341 0.000 0.836 216 D CB -0.983 40.173 40.800 0.594 0.000 0.951 216 D HN 0.415 nan 8.370 nan 0.000 0.449 217 A N 0.298 123.047 122.820 -0.118 0.000 1.978 217 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 217 A C 2.362 179.761 177.584 -0.309 0.000 1.170 217 A CA 2.256 54.002 52.037 -0.486 0.000 0.636 217 A CB -0.774 18.083 19.000 -0.238 0.000 0.810 217 A HN 0.270 nan 8.150 nan 0.000 0.448 218 T N -0.189 114.224 114.554 -0.236 0.000 2.735 218 T HA -0.068 4.282 4.350 -0.000 0.000 0.256 218 T C 1.845 176.378 174.700 -0.278 0.000 1.042 218 T CA 1.268 63.222 62.100 -0.243 0.000 1.147 218 T CB -0.453 68.267 68.868 -0.247 0.000 0.865 218 T HN 0.286 nan 8.240 nan 0.000 0.421 219 L N 1.937 122.950 121.223 -0.348 0.000 2.043 219 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 219 L C 1.738 178.464 176.870 -0.241 0.000 1.075 219 L CA 1.925 56.544 54.840 -0.369 0.000 0.752 219 L CB -0.876 40.950 42.059 -0.389 0.000 0.891 219 L HN 0.102 nan 8.230 nan 0.000 0.432 220 D N -0.528 119.848 120.400 -0.040 0.000 2.178 220 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 220 D C 2.217 178.517 176.300 0.001 0.000 0.974 220 D CA 1.265 55.341 54.000 0.126 0.000 0.841 220 D CB -0.084 40.864 40.800 0.247 0.000 0.953 220 D HN 0.490 nan 8.370 nan 0.000 0.478 221 A N 0.697 123.440 122.820 -0.129 0.000 1.940 221 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 221 A C 2.113 179.574 177.584 -0.206 0.000 1.176 221 A CA 1.002 52.940 52.037 -0.165 0.000 0.631 221 A CB -0.614 18.254 19.000 -0.220 0.000 0.814 221 A HN 0.268 nan 8.150 nan 0.000 0.446 222 L N -1.770 119.309 121.223 -0.240 0.000 2.056 222 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 222 L C 2.201 178.961 176.870 -0.184 0.000 1.078 222 L CA 1.841 56.513 54.840 -0.280 0.000 0.749 222 L CB -0.910 40.964 42.059 -0.308 0.000 0.901 222 L HN 0.424 nan 8.230 nan 0.000 0.433 223 Y N -0.397 119.862 120.300 -0.070 0.000 2.274 223 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 223 Y C 2.817 178.693 175.900 -0.040 0.000 1.145 223 Y CA 1.262 59.348 58.100 -0.024 0.000 1.203 223 Y CB -0.871 37.596 38.460 0.011 0.000 0.984 223 Y HN 0.240 nan 8.280 nan 0.000 0.533 224 S N -0.650 115.093 115.700 0.072 0.000 2.377 224 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 224 S C 2.334 176.881 174.600 -0.089 0.000 1.030 224 S CA 0.760 58.963 58.200 0.005 0.000 0.970 224 S CB -0.464 62.726 63.200 -0.016 0.000 0.830 224 S HN 0.467 nan 8.310 nan 0.000 0.473 225 A N 1.387 124.050 122.820 -0.263 0.000 1.972 225 A HA 0.023 4.342 4.320 -0.000 0.000 0.219 225 A C 2.049 179.477 177.584 -0.259 0.000 1.169 225 A CA 1.009 52.717 52.037 -0.548 0.000 0.635 225 A CB -0.591 17.618 19.000 -1.318 0.000 0.810 225 A HN 0.433 nan 8.150 nan 0.000 0.446 226 L N -0.949 120.260 121.223 -0.023 0.000 2.023 226 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 226 L C 2.576 179.538 176.870 0.154 0.000 1.073 226 L CA 1.553 56.531 54.840 0.231 0.000 0.745 226 L CB -0.744 41.455 42.059 0.233 0.000 0.900 226 L HN 0.447 nan 8.230 nan 0.000 0.435 227 E N -0.043 120.220 120.200 0.105 0.000 2.130 227 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 227 E C 2.232 178.871 176.600 0.066 0.000 0.998 227 E CA 1.155 57.601 56.400 0.076 0.000 0.806 227 E CB -0.152 29.583 29.700 0.058 0.000 0.738 227 E HN 0.300 nan 8.360 nan 0.000 0.459 228 R N -0.046 120.489 120.500 0.059 0.000 2.235 228 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 228 R C 0.857 177.210 176.300 0.088 0.000 1.059 228 R CA 0.847 56.980 56.100 0.056 0.000 0.997 228 R CB 0.220 30.536 30.300 0.026 0.000 0.884 228 R HN 0.039 nan 8.270 nan 0.000 0.462 229 A N -0.333 122.566 122.820 0.133 0.000 2.793 229 A HA 0.246 4.565 4.320 -0.000 0.000 0.301 229 A C 0.107 177.744 177.584 0.089 0.000 1.172 229 A CA -0.223 51.894 52.037 0.132 0.000 0.973 229 A CB 0.428 19.558 19.000 0.216 0.000 1.164 229 A HN 0.161 nan 8.150 nan 0.000 0.542 230 S N -1.436 114.306 115.700 0.071 0.000 3.635 230 S HA -0.183 4.287 4.470 -0.000 0.000 0.328 230 S C 1.083 175.716 174.600 0.056 0.000 1.135 230 S CA 1.009 59.239 58.200 0.051 0.000 0.942 230 S CB -1.438 61.782 63.200 0.033 0.000 0.930 230 S HN 1.410 nan 8.310 nan 0.000 0.512 231 G N -0.070 108.781 108.800 0.084 0.000 3.192 231 G HA2 0.448 4.407 3.960 -0.000 0.000 0.239 231 G HA3 0.448 4.407 3.960 -0.000 0.000 0.239 231 G C 1.210 176.164 174.900 0.090 0.000 1.084 231 G CA 0.684 45.839 45.100 0.091 0.000 0.784 231 G HN 0.716 nan 8.290 nan 0.000 0.540 232 G N 1.975 110.818 108.800 0.071 0.000 2.663 232 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.222 232 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.222 232 G C 2.172 177.093 174.900 0.036 0.000 1.146 232 G CA 2.161 47.292 45.100 0.052 0.000 0.764 232 G HN 0.786 nan 8.290 nan 0.000 0.608 233 S N 0.009 115.728 115.700 0.032 0.000 2.428 233 S HA 0.196 4.666 4.470 -0.000 0.000 0.230 233 S C 1.234 175.857 174.600 0.038 0.000 1.014 233 S CA -0.112 58.101 58.200 0.021 0.000 0.957 233 S CB -0.304 62.905 63.200 0.015 0.000 0.784 233 S HN 0.276 nan 8.310 nan 0.000 0.499 234 L N 2.287 123.549 121.223 0.065 0.000 2.514 234 L HA 0.145 4.485 4.340 -0.000 0.000 0.280 234 L C 0.638 177.594 176.870 0.144 0.000 1.223 234 L CA 0.228 55.124 54.840 0.093 0.000 0.864 234 L CB 0.192 42.313 42.059 0.104 0.000 1.118 234 L HN 0.466 nan 8.230 nan 0.000 0.494 235 E N 2.786 123.071 120.200 0.141 0.000 2.175 235 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 235 E C -1.395 175.328 176.600 0.205 0.000 0.969 235 E CA -0.743 55.772 56.400 0.191 0.000 0.796 235 E CB 1.862 31.642 29.700 0.133 0.000 1.104 235 E HN 0.305 nan 8.360 nan 0.000 0.395 236 V N 4.665 124.760 119.914 0.301 0.000 2.439 236 V HA 0.225 4.345 4.120 -0.000 0.000 0.282 236 V C -0.232 175.906 176.094 0.073 0.000 1.039 236 V CA -0.647 61.710 62.300 0.096 0.000 0.913 236 V CB 1.575 33.309 31.823 -0.147 0.000 0.983 236 V HN 0.541 nan 8.190 nan 0.000 0.460 237 V N 5.817 125.730 119.914 -0.001 0.000 2.357 237 V HA 0.292 4.411 4.120 -0.000 0.000 0.284 237 V C -0.015 176.098 176.094 0.032 0.000 1.018 237 V CA -0.667 61.643 62.300 0.017 0.000 0.841 237 V CB 1.882 33.633 31.823 -0.120 0.000 0.991 237 V HN 0.627 nan 8.190 nan 0.000 0.437 238 V N 5.218 125.197 119.914 0.108 0.000 2.421 238 V HA 0.060 4.180 4.120 -0.000 0.000 0.271 238 V C 1.474 177.682 176.094 0.190 0.000 1.031 238 V CA 0.736 63.104 62.300 0.114 0.000 1.032 238 V CB 0.768 32.701 31.823 0.185 0.000 1.009 238 V HN 1.099 nan 8.190 nan 0.000 0.477 239 S N 2.832 118.579 115.700 0.078 0.000 2.496 239 S HA 0.167 4.637 4.470 -0.000 0.000 0.224 239 S C 0.456 175.101 174.600 0.075 0.000 0.996 239 S CA -0.026 58.197 58.200 0.038 0.000 0.927 239 S CB 0.133 63.273 63.200 -0.100 0.000 0.774 239 S HN 0.792 nan 8.310 nan 0.000 0.524 240 E N 0.169 120.395 120.200 0.043 0.000 2.304 240 E HA 0.620 4.970 4.350 -0.000 0.000 0.277 240 E C -1.764 174.723 176.600 -0.188 0.000 0.898 240 E CA -0.370 56.016 56.400 -0.023 0.000 0.764 240 E CB 2.267 31.884 29.700 -0.139 0.000 1.216 240 E HN 0.123 nan 8.360 nan 0.000 0.419 241 S N 0.989 116.658 115.700 -0.051 0.000 2.548 241 S HA 0.802 5.271 4.470 -0.000 0.000 0.278 241 S C -1.268 173.504 174.600 0.287 0.000 1.150 241 S CA -0.268 57.881 58.200 -0.085 0.000 0.907 241 S CB 1.622 64.934 63.200 0.187 0.000 1.108 241 S HN 0.704 nan 8.310 nan 0.000 0.459 242 G N 2.460 111.525 108.800 0.441 0.000 2.556 242 G HA2 0.489 4.448 3.960 -0.000 0.000 0.294 242 G HA3 0.489 4.448 3.960 -0.000 0.000 0.294 242 G C -2.440 172.910 174.900 0.750 0.000 1.516 242 G CA -0.528 45.014 45.100 0.736 0.000 0.824 242 G HN 0.526 nan 8.290 nan 0.000 0.535 243 W N 3.089 124.601 121.300 0.353 0.000 2.600 243 W HA 0.562 5.222 4.660 -0.000 0.000 0.325 243 W C -2.562 173.742 176.519 -0.359 0.000 1.034 243 W CA -2.298 54.976 57.345 -0.119 0.000 1.226 243 W CB 2.601 31.960 29.460 -0.170 0.000 1.379 243 W HN 0.435 nan 8.180 nan 0.000 0.466 244 P HA 0.052 nan 4.420 nan 0.000 0.280 244 P C 0.510 177.651 177.300 -0.264 0.000 1.244 244 P CA 0.113 62.672 63.100 -0.902 0.000 0.784 244 P CB 1.585 32.382 31.700 -1.506 0.000 0.913 245 S N 1.897 117.567 115.700 -0.050 0.000 2.562 245 S HA 0.398 4.868 4.470 -0.000 0.000 0.221 245 S C 0.695 175.295 174.600 -0.001 0.000 0.975 245 S CA 0.322 58.582 58.200 0.100 0.000 0.918 245 S CB -0.380 62.964 63.200 0.240 0.000 0.772 245 S HN 0.812 nan 8.310 nan 0.000 0.531 246 A N -1.448 121.274 122.820 -0.163 0.000 2.456 246 A HA 0.643 4.962 4.320 -0.000 0.000 0.294 246 A C 0.579 177.997 177.584 -0.277 0.000 1.057 246 A CA -0.227 51.658 52.037 -0.254 0.000 0.623 246 A CB -0.338 18.416 19.000 -0.409 0.000 1.338 246 A HN 1.377 nan 8.150 nan 0.000 0.464 247 G N -1.831 106.875 108.800 -0.157 0.000 2.313 247 G HA2 0.458 4.418 3.960 -0.000 0.000 0.215 247 G HA3 0.458 4.418 3.960 -0.000 0.000 0.215 247 G C 0.657 175.608 174.900 0.086 0.000 1.023 247 G CA 1.239 46.344 45.100 0.009 0.000 0.626 247 G HN 2.657 nan 8.290 nan 0.000 0.503 248 A N -0.732 122.145 122.820 0.096 0.000 2.583 248 A HA 0.766 5.086 4.320 -0.000 0.000 0.289 248 A C -0.415 177.304 177.584 0.226 0.000 1.151 248 A CA -0.148 52.001 52.037 0.187 0.000 0.695 248 A CB 0.714 19.868 19.000 0.257 0.000 1.290 248 A HN 1.622 nan 8.150 nan 0.000 0.419 249 F N 1.316 121.348 119.950 0.136 0.000 2.642 249 F HA 0.313 4.840 4.527 -0.000 0.000 0.371 249 F C 1.298 177.253 175.800 0.258 0.000 1.120 249 F CA 1.323 59.408 58.000 0.141 0.000 1.331 249 F CB 0.169 39.211 39.000 0.070 0.000 1.044 249 F HN 2.047 nan 8.300 nan 0.000 0.594 250 A N 2.934 125.370 122.820 -0.640 0.000 3.420 250 A HA -0.156 4.164 4.320 -0.000 0.000 0.269 250 A C 0.648 178.365 177.584 0.222 0.000 1.122 250 A CA 1.043 52.910 52.037 -0.283 0.000 1.023 250 A CB -2.524 16.330 19.000 -0.243 0.000 1.099 250 A HN 2.091 nan 8.150 nan 0.000 0.860 251 A N 0.523 123.406 122.820 0.104 0.000 2.391 251 A HA 0.648 4.968 4.320 -0.000 0.000 0.316 251 A C 0.529 178.150 177.584 0.061 0.000 1.381 251 A CA 0.971 53.008 52.037 0.001 0.000 0.998 251 A CB -0.285 18.637 19.000 -0.131 0.000 1.147 251 A HN 2.032 nan 8.150 nan 0.000 0.545 252 T N -1.554 113.075 114.554 0.125 0.000 2.843 252 T HA 0.481 4.830 4.350 -0.000 0.000 0.302 252 T C 0.463 175.264 174.700 0.168 0.000 1.232 252 T CA -0.416 61.758 62.100 0.122 0.000 1.009 252 T CB 0.515 69.441 68.868 0.096 0.000 1.254 252 T HN 0.324 nan 8.240 nan 0.000 0.504 253 F N 1.634 121.627 119.950 0.072 0.000 2.046 253 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 253 F C 1.960 177.827 175.800 0.111 0.000 1.123 253 F CA 2.248 60.338 58.000 0.150 0.000 1.199 253 F CB -0.437 38.634 39.000 0.118 0.000 0.972 253 F HN 0.688 nan 8.300 nan 0.000 0.474 254 D N -0.025 120.438 120.400 0.105 0.000 2.123 254 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 254 D C 1.939 178.078 176.300 -0.268 0.000 0.992 254 D CA 1.356 55.308 54.000 -0.080 0.000 0.833 254 D CB -0.720 40.081 40.800 0.002 0.000 0.954 254 D HN 0.289 nan 8.370 nan 0.000 0.455 255 N N 0.601 119.128 118.700 -0.290 0.000 2.104 255 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 255 N C 1.951 176.937 175.510 -0.874 0.000 1.024 255 N CA 1.430 54.109 53.050 -0.618 0.000 0.853 255 N CB -0.768 37.382 38.487 -0.561 0.000 1.008 255 N HN 0.277 nan 8.380 nan 0.000 0.424 256 G N 0.882 109.327 108.800 -0.592 0.000 2.421 256 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.216 256 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.216 256 G C 1.623 175.911 174.900 -1.020 0.000 1.171 256 G CA 0.834 45.575 45.100 -0.599 0.000 0.775 256 G HN 0.311 nan 8.290 nan 0.000 0.543 257 R N -0.206 119.621 120.500 -1.122 0.000 2.080 257 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 257 R C 2.666 178.604 176.300 -0.603 0.000 1.137 257 R CA 2.160 57.668 56.100 -0.987 0.000 0.943 257 R CB -0.718 29.282 30.300 -0.501 0.000 0.846 257 R HN 0.328 nan 8.270 nan 0.000 0.431 258 T N 0.115 114.387 114.554 -0.469 0.000 2.708 258 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 258 T C 1.380 175.896 174.700 -0.307 0.000 1.037 258 T CA 1.655 63.548 62.100 -0.345 0.000 1.146 258 T CB -0.534 68.147 68.868 -0.311 0.000 0.865 258 T HN 0.390 nan 8.240 nan 0.000 0.435 259 Y N 1.902 121.914 120.300 -0.481 0.000 2.089 259 Y HA -0.051 4.498 4.550 -0.000 0.000 0.282 259 Y C 2.072 177.873 175.900 -0.166 0.000 1.139 259 Y CA 1.116 59.043 58.100 -0.287 0.000 1.123 259 Y CB -0.716 37.527 38.460 -0.361 0.000 0.980 259 Y HN 0.092 nan 8.280 nan 0.000 0.493 260 L N -0.587 120.407 121.223 -0.382 0.000 2.079 260 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 260 L C 2.817 179.423 176.870 -0.439 0.000 1.081 260 L CA 1.638 56.235 54.840 -0.406 0.000 0.752 260 L CB -0.901 40.961 42.059 -0.327 0.000 0.896 260 L HN 0.308 nan 8.230 nan 0.000 0.433 261 S N 0.368 115.809 115.700 -0.432 0.000 2.335 261 S HA -0.158 4.311 4.470 -0.000 0.000 0.216 261 S C 1.849 176.216 174.600 -0.387 0.000 1.032 261 S CA 1.493 59.465 58.200 -0.381 0.000 1.000 261 S CB -0.201 62.802 63.200 -0.329 0.000 0.928 261 S HN 0.427 nan 8.310 nan 0.000 0.434 262 N N 1.520 119.993 118.700 -0.378 0.000 2.258 262 N HA -0.091 4.649 4.740 -0.000 0.000 0.187 262 N C 1.577 176.634 175.510 -0.755 0.000 1.012 262 N CA 0.964 53.748 53.050 -0.443 0.000 0.870 262 N CB -0.772 37.542 38.487 -0.287 0.000 0.977 262 N HN 0.380 nan 8.380 nan 0.000 0.434 263 L N 1.051 121.796 121.223 -0.797 0.000 2.141 263 L HA 0.035 4.374 4.340 -0.000 0.000 0.209 263 L C 1.863 178.382 176.870 -0.584 0.000 1.094 263 L CA 1.132 55.427 54.840 -0.907 0.000 0.763 263 L CB -0.245 41.331 42.059 -0.805 0.000 0.908 263 L HN 0.096 nan 8.230 nan 0.000 0.437 264 I N -1.236 119.074 120.570 -0.432 0.000 2.439 264 I HA -0.195 3.974 4.170 -0.000 0.000 0.251 264 I C 2.141 178.096 176.117 -0.269 0.000 1.139 264 I CA 0.481 61.602 61.300 -0.297 0.000 1.438 264 I CB -0.368 37.472 38.000 -0.267 0.000 1.085 264 I HN 0.319 nan 8.210 nan 0.000 0.427 265 Q N -0.286 119.332 119.800 -0.303 0.000 2.187 265 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 265 Q C 1.984 177.826 176.000 -0.264 0.000 0.957 265 Q CA 1.380 57.033 55.803 -0.250 0.000 0.857 265 Q CB -0.476 28.121 28.738 -0.236 0.000 0.929 265 Q HN 0.582 nan 8.270 nan 0.000 0.453 266 H N 0.699 119.483 119.070 -0.477 0.000 2.276 266 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 266 H C 1.831 176.962 175.328 -0.328 0.000 1.073 266 H CA 2.223 57.973 56.048 -0.496 0.000 1.311 266 H CB 0.073 29.268 29.762 -0.944 0.000 1.379 266 H HN 0.075 nan 8.280 nan 0.000 0.494 267 V N -0.536 119.255 119.914 -0.204 0.000 3.140 267 V HA -0.168 3.951 4.120 -0.000 0.000 0.269 267 V C 1.754 177.790 176.094 -0.097 0.000 1.149 267 V CA 1.736 63.973 62.300 -0.105 0.000 1.162 267 V CB -0.654 31.114 31.823 -0.091 0.000 0.756 267 V HN 0.319 nan 8.190 nan 0.000 0.523 268 K N -0.068 120.244 120.400 -0.147 0.000 2.288 268 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 268 K C 1.356 177.893 176.600 -0.104 0.000 1.048 268 K CA 0.720 56.940 56.287 -0.113 0.000 0.956 268 K CB 0.082 32.508 32.500 -0.124 0.000 0.746 268 K HN 0.566 nan 8.250 nan 0.000 0.461 269 R N -1.200 119.209 120.500 -0.153 0.000 3.084 269 R HA 0.370 4.709 4.340 -0.000 0.000 0.234 269 R C 0.314 176.561 176.300 -0.088 0.000 1.433 269 R CA -0.646 55.376 56.100 -0.130 0.000 1.053 269 R CB 1.317 31.508 30.300 -0.182 0.000 1.449 269 R HN 0.071 nan 8.270 nan 0.000 0.505 270 G N -0.394 108.379 108.800 -0.045 0.000 2.857 270 G HA2 0.384 4.344 3.960 -0.000 0.000 0.217 270 G HA3 0.384 4.344 3.960 -0.000 0.000 0.217 270 G C -0.658 174.309 174.900 0.112 0.000 1.357 270 G CA -0.268 44.867 45.100 0.059 0.000 1.033 270 G HN 0.547 nan 8.290 nan 0.000 0.571 271 T N -2.266 112.405 114.554 0.195 0.000 2.950 271 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 271 T C -1.912 172.880 174.700 0.155 0.000 1.035 271 T CA -1.466 60.791 62.100 0.262 0.000 1.028 271 T CB 2.306 71.405 68.868 0.386 0.000 1.109 271 T HN 0.100 nan 8.240 nan 0.000 0.514 272 P HA -0.209 nan 4.420 nan 0.000 0.219 272 P C 1.390 178.706 177.300 0.026 0.000 1.161 272 P CA 1.680 64.760 63.100 -0.032 0.000 0.909 272 P CB 0.081 31.579 31.700 -0.336 0.000 0.793 273 K N -1.098 119.366 120.400 0.106 0.000 2.001 273 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 273 K C 0.848 177.451 176.600 0.006 0.000 1.048 273 K CA 1.112 57.443 56.287 0.073 0.000 0.932 273 K CB -0.086 32.484 32.500 0.117 0.000 0.715 273 K HN 0.118 nan 8.250 nan 0.000 0.437 274 R N 0.989 121.488 120.500 -0.003 0.000 2.664 274 R HA 0.150 4.490 4.340 -0.000 0.000 0.281 274 R C -2.246 174.058 176.300 0.006 0.000 1.383 274 R CA -1.185 54.879 56.100 -0.060 0.000 1.563 274 R CB 1.107 31.274 30.300 -0.221 0.000 1.131 274 R HN 0.136 nan 8.270 nan 0.000 0.599 275 P HA -0.002 nan 4.420 nan 0.000 0.235 275 P C 0.486 177.782 177.300 -0.006 0.000 1.177 275 P CA 0.505 63.610 63.100 0.007 0.000 0.785 275 P CB 0.498 32.196 31.700 -0.003 0.000 0.885 276 K N 0.426 120.820 120.400 -0.010 0.000 1.973 276 K HA -0.048 4.272 4.320 -0.000 0.000 0.212 276 K C 1.300 177.896 176.600 -0.005 0.000 1.047 276 K CA 1.039 57.320 56.287 -0.011 0.000 0.937 276 K CB -0.188 32.304 32.500 -0.013 0.000 0.721 276 K HN 0.151 nan 8.250 nan 0.000 0.440 277 R N 0.577 121.080 120.500 0.005 0.000 2.637 277 R HA 0.290 4.630 4.340 -0.000 0.000 0.269 277 R C -0.241 176.076 176.300 0.028 0.000 1.089 277 R CA -0.463 55.649 56.100 0.020 0.000 1.177 277 R CB 0.716 31.037 30.300 0.035 0.000 1.091 277 R HN 0.175 nan 8.270 nan 0.000 0.540 278 A N 1.911 124.748 122.820 0.028 0.000 2.286 278 A HA 0.431 4.751 4.320 -0.000 0.000 0.286 278 A C -0.057 177.571 177.584 0.072 0.000 1.097 278 A CA -0.634 51.417 52.037 0.023 0.000 0.821 278 A CB 0.389 19.389 19.000 0.000 0.000 1.076 278 A HN 0.624 nan 8.150 nan 0.000 0.490 279 I N 1.198 121.825 120.570 0.095 0.000 2.312 279 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 279 I C 0.497 176.682 176.117 0.114 0.000 1.008 279 I CA -0.060 61.335 61.300 0.159 0.000 1.226 279 I CB 1.249 39.415 38.000 0.276 0.000 1.371 279 I HN 0.741 nan 8.210 nan 0.000 0.468 280 E N 5.343 125.612 120.200 0.114 0.000 2.292 280 E HA 0.111 4.460 4.350 -0.000 0.000 0.265 280 E C -0.810 175.832 176.600 0.071 0.000 1.093 280 E CA 0.180 56.621 56.400 0.069 0.000 0.922 280 E CB 0.552 30.338 29.700 0.144 0.000 1.001 280 E HN 0.512 nan 8.360 nan 0.000 0.444 281 T N 4.081 118.613 114.554 -0.036 0.000 2.856 281 T HA 0.341 4.691 4.350 -0.000 0.000 0.283 281 T C -1.075 173.540 174.700 -0.142 0.000 1.008 281 T CA -0.468 61.651 62.100 0.033 0.000 0.997 281 T CB 0.585 69.489 68.868 0.060 0.000 0.992 281 T HN 0.273 nan 8.240 nan 0.000 0.454 282 Y N 2.214 122.590 120.300 0.126 0.000 2.447 282 Y HA 0.430 4.980 4.550 -0.000 0.000 0.325 282 Y C 0.343 176.358 175.900 0.192 0.000 0.976 282 Y CA -1.081 57.108 58.100 0.149 0.000 1.280 282 Y CB 0.480 39.025 38.460 0.142 0.000 1.104 282 Y HN 0.416 nan 8.280 nan 0.000 0.486 283 L N 3.448 124.844 121.223 0.288 0.000 2.506 283 L HA 0.040 4.380 4.340 -0.000 0.000 0.281 283 L C -0.502 176.622 176.870 0.423 0.000 1.228 283 L CA 0.388 55.416 54.840 0.315 0.000 0.850 283 L CB 0.276 42.495 42.059 0.267 0.000 1.110 283 L HN 0.522 nan 8.230 nan 0.000 0.496 284 F N 2.454 122.567 119.950 0.272 0.000 2.577 284 F HA 0.700 5.227 4.527 -0.000 0.000 0.344 284 F C -0.164 175.847 175.800 0.351 0.000 1.145 284 F CA -0.322 57.849 58.000 0.286 0.000 0.996 284 F CB 0.961 40.114 39.000 0.256 0.000 1.248 284 F HN 0.559 nan 8.300 nan 0.000 0.447 285 A N 4.958 127.687 122.820 -0.152 0.000 2.733 285 A HA 0.556 4.876 4.320 -0.000 0.000 0.299 285 A C 0.360 177.938 177.584 -0.011 0.000 1.252 285 A CA -0.481 51.483 52.037 -0.122 0.000 0.677 285 A CB 0.746 19.534 19.000 -0.353 0.000 1.361 285 A HN 0.672 nan 8.150 nan 0.000 0.528 286 M N -0.265 119.314 119.600 -0.036 0.000 2.126 286 M HA 0.150 4.629 4.480 -0.000 0.000 0.259 286 M C -0.247 175.887 176.300 -0.276 0.000 1.073 286 M CA 1.976 57.132 55.300 -0.240 0.000 1.103 286 M CB -0.770 31.550 32.600 -0.467 0.000 1.284 286 M HN 0.510 nan 8.290 nan 0.000 0.420 287 F N -0.209 119.834 119.950 0.154 0.000 2.575 287 F HA 0.349 4.876 4.527 -0.000 0.000 0.330 287 F C 0.058 175.895 175.800 0.063 0.000 1.056 287 F CA -1.754 56.327 58.000 0.134 0.000 0.964 287 F CB 0.348 39.433 39.000 0.141 0.000 1.258 287 F HN -0.095 nan 8.300 nan 0.000 0.484 288 D N 1.229 121.797 120.400 0.280 0.000 2.348 288 D HA 0.118 4.758 4.640 -0.000 0.000 0.253 288 D C -0.526 175.835 176.300 0.101 0.000 1.161 288 D CA 0.098 54.175 54.000 0.128 0.000 0.876 288 D CB 0.771 41.615 40.800 0.074 0.000 1.160 288 D HN 0.543 nan 8.370 nan 0.000 0.459 289 E N 1.499 121.732 120.200 0.054 0.000 2.042 289 E HA 0.057 4.407 4.350 -0.000 0.000 0.260 289 E C 0.641 177.244 176.600 0.006 0.000 0.975 289 E CA -0.406 56.017 56.400 0.039 0.000 0.799 289 E CB 0.344 30.066 29.700 0.036 0.000 1.131 289 E HN 0.331 nan 8.360 nan 0.000 0.423 290 N N 2.539 121.237 118.700 -0.003 0.000 2.453 290 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 290 N C 0.911 176.426 175.510 0.008 0.000 1.041 290 N CA 0.770 53.812 53.050 -0.014 0.000 0.900 290 N CB 0.068 38.555 38.487 -0.001 0.000 0.961 290 N HN 0.207 nan 8.380 nan 0.000 0.443 291 K N -0.103 120.305 120.400 0.014 0.000 2.486 291 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 291 K C 0.227 176.842 176.600 0.026 0.000 1.033 291 K CA 0.310 56.608 56.287 0.019 0.000 1.004 291 K CB 0.174 32.683 32.500 0.014 0.000 0.798 291 K HN 0.326 nan 8.250 nan 0.000 0.495 292 K N 1.104 121.524 120.400 0.033 0.000 2.120 292 K HA 0.167 4.487 4.320 -0.000 0.000 0.245 292 K C 0.225 176.860 176.600 0.059 0.000 1.024 292 K CA -0.105 56.212 56.287 0.049 0.000 0.906 292 K CB 0.667 33.212 32.500 0.075 0.000 1.051 292 K HN -0.127 nan 8.250 nan 0.000 0.491 293 Q N 1.128 120.968 119.800 0.066 0.000 2.340 293 Q HA 0.353 4.692 4.340 -0.000 0.000 0.276 293 Q C -2.311 173.738 176.000 0.081 0.000 1.048 293 Q CA -1.645 54.200 55.803 0.071 0.000 0.832 293 Q CB 2.058 30.826 28.738 0.051 0.000 1.373 293 Q HN 0.568 nan 8.270 nan 0.000 0.409 294 P HA 0.195 nan 4.420 nan 0.000 0.302 294 P C 0.566 177.949 177.300 0.139 0.000 1.307 294 P CA -0.258 62.904 63.100 0.104 0.000 0.754 294 P CB 1.086 32.846 31.700 0.100 0.000 1.298 295 E N -0.058 120.227 120.200 0.141 0.000 2.082 295 E HA -0.223 4.127 4.350 -0.000 0.000 0.215 295 E C 1.791 178.542 176.600 0.251 0.000 1.048 295 E CA 2.001 58.511 56.400 0.183 0.000 0.869 295 E CB -1.340 28.461 29.700 0.169 0.000 0.773 295 E HN 0.151 nan 8.360 nan 0.000 0.466 296 V N 1.057 121.110 119.914 0.232 0.000 2.439 296 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 296 V C 1.605 177.849 176.094 0.250 0.000 1.074 296 V CA 2.425 64.859 62.300 0.222 0.000 1.076 296 V CB -0.457 31.506 31.823 0.233 0.000 0.664 296 V HN 0.330 nan 8.190 nan 0.000 0.461 297 E N -0.314 120.082 120.200 0.327 0.000 2.511 297 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 297 E C 1.547 178.319 176.600 0.286 0.000 1.066 297 E CA 0.397 57.060 56.400 0.439 0.000 0.871 297 E CB -0.071 29.818 29.700 0.315 0.000 0.863 297 E HN 0.660 nan 8.360 nan 0.000 0.520 298 K N 0.173 120.636 120.400 0.105 0.000 2.397 298 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 298 K C 0.358 176.675 176.600 -0.471 0.000 1.022 298 K CA 0.082 56.272 56.287 -0.163 0.000 1.141 298 K CB 0.554 32.878 32.500 -0.293 0.000 0.857 298 K HN 0.107 nan 8.250 nan 0.000 0.514 299 H N -0.985 118.114 119.070 0.049 0.000 2.767 299 H HA 0.134 4.690 4.556 -0.000 0.000 0.235 299 H C -0.075 175.160 175.328 -0.155 0.000 1.256 299 H CA -0.244 55.782 56.048 -0.037 0.000 0.957 299 H CB 0.149 29.872 29.762 -0.066 0.000 2.117 299 H HN 0.085 nan 8.280 nan 0.000 0.602 300 F N 0.899 120.899 119.950 0.082 0.000 2.754 300 F HA 0.194 4.721 4.527 -0.000 0.000 0.297 300 F C 2.049 177.870 175.800 0.035 0.000 1.122 300 F CA 0.023 58.063 58.000 0.067 0.000 1.400 300 F CB 0.427 39.446 39.000 0.030 0.000 1.117 300 F HN 0.190 nan 8.300 nan 0.000 0.587 301 G N 0.198 109.084 108.800 0.144 0.000 2.562 301 G HA2 0.152 4.112 3.960 -0.000 0.000 0.233 301 G HA3 0.152 4.112 3.960 -0.000 0.000 0.233 301 G C 0.538 175.476 174.900 0.063 0.000 1.266 301 G CA -0.263 44.890 45.100 0.089 0.000 0.852 301 G HN 0.103 nan 8.290 nan 0.000 0.581 302 L N 0.309 121.574 121.223 0.071 0.000 2.463 302 L HA 0.415 4.755 4.340 -0.000 0.000 0.219 302 L C 0.384 177.026 176.870 -0.380 0.000 1.088 302 L CA 0.498 55.331 54.840 -0.011 0.000 0.849 302 L CB -0.396 41.732 42.059 0.116 0.000 1.012 302 L HN 0.416 nan 8.230 nan 0.000 0.468 303 F N -2.224 117.629 119.950 -0.161 0.000 2.522 303 F HA 0.471 4.998 4.527 -0.000 0.000 0.324 303 F C 0.258 176.069 175.800 0.019 0.000 1.077 303 F CA -1.011 56.943 58.000 -0.076 0.000 0.944 303 F CB 1.268 40.240 39.000 -0.048 0.000 1.175 303 F HN -0.315 nan 8.300 nan 0.000 0.468 304 F N 2.143 122.344 119.950 0.420 0.000 2.368 304 F HA 0.307 4.834 4.527 -0.000 0.000 0.308 304 F C -1.304 174.746 175.800 0.417 0.000 1.198 304 F CA -1.683 56.527 58.000 0.350 0.000 1.130 304 F CB 0.047 39.217 39.000 0.285 0.000 1.300 304 F HN 0.296 nan 8.300 nan 0.000 0.537 305 P HA -0.096 nan 4.420 nan 0.000 0.230 305 P C -0.037 177.341 177.300 0.131 0.000 1.158 305 P CA 0.992 64.192 63.100 0.167 0.000 0.769 305 P CB -0.094 31.659 31.700 0.088 0.000 0.807 306 N N -0.671 118.195 118.700 0.277 0.000 2.378 306 N HA 0.039 4.779 4.740 -0.000 0.000 0.243 306 N C -0.085 175.630 175.510 0.341 0.000 1.137 306 N CA -0.395 52.790 53.050 0.224 0.000 0.862 306 N CB -0.761 37.827 38.487 0.169 0.000 1.116 306 N HN -0.097 nan 8.380 nan 0.000 0.499 307 K N -1.048 119.614 120.400 0.437 0.000 3.088 307 K HA -0.189 4.131 4.320 -0.000 0.000 0.273 307 K C -1.101 175.889 176.600 0.649 0.000 1.111 307 K CA 0.675 57.270 56.287 0.513 0.000 0.803 307 K CB -1.288 31.401 32.500 0.316 0.000 1.226 307 K HN 0.581 nan 8.250 nan 0.000 0.485 308 W N 1.961 123.560 121.300 0.498 0.000 2.587 308 W HA 0.253 4.913 4.660 -0.000 0.000 0.324 308 W C -0.233 176.494 176.519 0.347 0.000 1.040 308 W CA -0.690 56.898 57.345 0.404 0.000 1.222 308 W CB 0.979 30.611 29.460 0.288 0.000 1.381 308 W HN 0.030 nan 8.180 nan 0.000 0.483 309 Q N 3.776 123.219 119.800 -0.596 0.000 2.395 309 Q HA -0.048 4.292 4.340 -0.000 0.000 0.271 309 Q C 0.960 176.710 176.000 -0.417 0.000 1.026 309 Q CA 0.681 56.009 55.803 -0.792 0.000 0.900 309 Q CB 1.461 29.654 28.738 -0.908 0.000 1.266 309 Q HN 0.497 nan 8.270 nan 0.000 0.430 310 K N 1.029 121.080 120.400 -0.582 0.000 2.262 310 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 310 K C 0.475 176.735 176.600 -0.566 0.000 1.049 310 K CA 0.937 56.898 56.287 -0.543 0.000 0.979 310 K CB 0.460 32.148 32.500 -1.353 0.000 0.773 310 K HN 0.517 nan 8.250 nan 0.000 0.474 311 Y N -0.478 119.685 120.300 -0.228 0.000 2.641 311 Y HA 0.239 4.789 4.550 -0.000 0.000 0.248 311 Y C -0.127 175.612 175.900 -0.267 0.000 1.170 311 Y CA -1.146 56.783 58.100 -0.286 0.000 1.201 311 Y CB -0.125 38.093 38.460 -0.403 0.000 1.232 311 Y HN -0.012 nan 8.280 nan 0.000 0.537 312 N N 1.292 119.865 118.700 -0.212 0.000 2.714 312 N HA -0.211 4.529 4.740 -0.000 0.000 0.252 312 N C -0.695 174.657 175.510 -0.263 0.000 1.014 312 N CA 0.272 53.171 53.050 -0.251 0.000 0.735 312 N CB -1.060 37.344 38.487 -0.138 0.000 0.924 312 N HN 0.446 nan 8.380 nan 0.000 0.540 313 L N -0.642 120.366 121.223 -0.359 0.000 2.468 313 L HA 0.157 4.497 4.340 -0.000 0.000 0.253 313 L C 1.028 177.564 176.870 -0.557 0.000 1.237 313 L CA -0.125 54.410 54.840 -0.508 0.000 0.823 313 L CB 0.159 41.760 42.059 -0.764 0.000 1.124 313 L HN 0.363 nan 8.230 nan 0.000 0.504 314 N N -0.597 117.744 118.700 -0.599 0.000 2.531 314 N HA 0.259 4.999 4.740 -0.000 0.000 0.268 314 N C -0.256 174.982 175.510 -0.453 0.000 1.023 314 N CA -0.333 52.468 53.050 -0.415 0.000 0.896 314 N CB 0.629 38.969 38.487 -0.245 0.000 1.233 314 N HN 0.289 nan 8.380 nan 0.000 0.512 315 F N 0.226 120.129 119.950 -0.078 0.000 2.811 315 F HA 0.280 4.807 4.527 -0.000 0.000 0.301 315 F C 1.229 176.993 175.800 -0.060 0.000 1.151 315 F CA 0.008 57.967 58.000 -0.068 0.000 1.412 315 F CB 0.051 39.023 39.000 -0.046 0.000 1.113 315 F HN 0.221 nan 8.300 nan 0.000 0.579 316 S N 0.000 115.732 115.700 0.054 0.000 2.498 316 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 316 S CA 0.000 58.215 58.200 0.025 0.000 1.107 316 S CB 0.000 63.205 63.200 0.008 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517