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 3ckp_1_A DATA FIRST_RESID -6 DATA SEQUENCE KKGSFVXEMV DNLRGKSGQG YYVEMTVGSP PQTLNILVDT GSSNFAVGAA DATA SEQUENCE PHPFLHRYYQ RQLSSTYRDL RKGVYVPYTQ GKWEGELGTD LVSIPHGPNV DATA SEQUENCE TVRANIAAIT ESDKFFINGS NWEGILGLAY AEIARPDDSL EPFFDSLVKQ DATA SEQUENCE THVPNLFSLQ LcGAGXXXXX XXXXASVGGS MIIGGIDHSL YTGSLWYTPI DATA SEQUENCE RREWYYEVII VRVEINGQDL KMDcKEYNYD KSIVDSGTTN LRLPKKVFEA DATA SEQUENCE AVKSIKAASS TEKFPDGFWL GEQLVcWQAG TTPWNIFPVI SLYLMGEVTN DATA SEQUENCE QSFRITILPQ QYLRPVEXXX XSQDDcYKFA ISQSSTGTVM GAVIMEGFYV DATA SEQUENCE VFDRARKRIG FAVSAcHVHD EFRTAAVEGP FVTLDMEDcG YNI 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 -6 K HA 0.000 nan 4.320 nan 0.000 0.191 -6 K C 0.000 176.594 176.600 -0.010 0.000 0.988 -6 K CA 0.000 56.297 56.287 0.016 0.000 0.838 -6 K CB 0.000 32.528 32.500 0.046 0.000 1.064 -5 K N 0.415 120.807 120.400 -0.012 0.000 2.322 -5 K HA 0.497 4.852 4.320 0.059 0.000 0.283 -5 K C 0.940 177.498 176.600 -0.070 0.000 1.042 -5 K CA 0.963 57.153 56.287 -0.163 0.000 0.958 -5 K CB 0.859 33.134 32.500 -0.375 0.000 0.984 -5 K HN 0.808 nan 8.250 nan 0.000 0.473 -4 G N 1.088 109.817 108.800 -0.118 0.000 3.342 -4 G HA2 -0.006 3.989 3.960 0.059 0.000 0.252 -4 G HA3 -0.006 3.989 3.960 0.059 0.000 0.252 -4 G C -0.357 174.583 174.900 0.066 0.000 1.011 -4 G CA -0.106 45.040 45.100 0.077 0.000 0.869 -4 G HN 0.493 nan 8.290 nan 0.000 0.514 -3 S N 0.432 116.018 115.700 -0.189 0.000 2.745 -3 S HA 0.560 5.065 4.470 0.059 0.000 0.283 -3 S C -1.213 173.225 174.600 -0.269 0.000 1.170 -3 S CA -0.636 57.503 58.200 -0.102 0.000 1.119 -3 S CB -0.009 63.140 63.200 -0.084 0.000 1.035 -3 S HN 0.078 nan 8.310 nan 0.000 0.483 -2 F N 4.552 124.540 119.950 0.063 0.000 2.508 -2 F HA 0.339 4.901 4.527 0.058 0.000 0.329 -2 F C 0.952 176.786 175.800 0.056 0.000 1.198 -2 F CA -0.569 57.472 58.000 0.068 0.000 1.268 -2 F CB -0.100 38.956 39.000 0.093 0.000 1.584 -2 F HN 0.261 nan 8.300 nan 0.000 0.570 2 M N 0.429 120.144 119.600 0.192 0.000 2.510 2 M HA 0.197 4.712 4.480 0.059 0.000 0.256 2 M C 0.250 176.622 176.300 0.120 0.000 1.132 2 M CA 0.263 55.665 55.300 0.170 0.000 1.105 2 M CB 0.682 33.389 32.600 0.179 0.000 1.375 2 M HN -0.198 nan 8.290 nan 0.000 0.477 3 V N 2.618 122.600 119.914 0.114 0.000 2.599 3 V HA -0.094 4.062 4.120 0.059 0.000 0.300 3 V C 0.520 176.631 176.094 0.028 0.000 1.034 3 V CA 0.829 63.168 62.300 0.066 0.000 1.115 3 V CB 0.393 32.251 31.823 0.059 0.000 0.934 3 V HN 0.565 nan 8.190 nan 0.000 0.485 4 D N 3.173 123.578 120.400 0.008 0.000 2.981 4 D HA -0.176 4.499 4.640 0.059 0.000 0.223 4 D C 0.869 177.139 176.300 -0.050 0.000 1.151 4 D CA 1.106 55.094 54.000 -0.019 0.000 0.827 4 D CB -0.917 39.868 40.800 -0.025 0.000 1.101 4 D HN 0.890 nan 8.370 nan 0.000 0.426 5 N N -0.028 118.654 118.700 -0.029 0.000 2.383 5 N HA 0.065 4.840 4.740 0.059 0.000 0.192 5 N C 0.249 175.743 175.510 -0.027 0.000 1.141 5 N CA 0.170 53.190 53.050 -0.051 0.000 0.851 5 N CB 0.008 38.521 38.487 0.042 0.000 0.976 5 N HN 0.386 nan 8.380 nan 0.000 0.465 6 L N -0.017 121.187 121.223 -0.031 0.000 2.346 6 L HA 0.612 4.987 4.340 0.059 0.000 0.274 6 L C 0.178 176.988 176.870 -0.101 0.000 1.007 6 L CA -0.945 53.870 54.840 -0.043 0.000 0.818 6 L CB 1.649 43.710 42.059 0.004 0.000 1.284 6 L HN -0.062 nan 8.230 nan 0.000 0.424 7 R N 0.958 121.263 120.500 -0.325 0.000 2.885 7 R HA 0.910 5.286 4.340 0.059 0.000 0.260 7 R C -0.565 175.256 176.300 -0.799 0.000 1.107 7 R CA -0.939 54.889 56.100 -0.453 0.000 0.978 7 R CB 1.906 31.968 30.300 -0.397 0.000 1.227 7 R HN 0.825 nan 8.270 nan 0.000 0.473 8 G N 0.265 108.737 108.800 -0.547 0.000 2.321 8 G HA2 0.248 4.244 3.960 0.059 0.000 0.298 8 G HA3 0.248 4.244 3.960 0.059 0.000 0.298 8 G C -1.771 173.020 174.900 -0.182 0.000 1.385 8 G CA -0.860 44.009 45.100 -0.384 0.000 0.856 8 G HN 0.222 nan 8.290 nan 0.000 0.584 9 K N 0.340 120.688 120.400 -0.086 0.000 2.270 9 K HA 0.629 4.984 4.320 0.059 0.000 0.255 9 K C 0.292 176.825 176.600 -0.112 0.000 0.936 9 K CA -0.577 55.669 56.287 -0.068 0.000 0.809 9 K CB 2.008 34.504 32.500 -0.006 0.000 1.131 9 K HN 0.557 nan 8.250 nan 0.000 0.427 10 S N 1.204 116.840 115.700 -0.106 0.000 2.702 10 S HA 0.059 4.564 4.470 0.059 0.000 0.314 10 S C 1.267 175.831 174.600 -0.061 0.000 1.244 10 S CA 1.671 59.815 58.200 -0.094 0.000 1.058 10 S CB -0.461 62.708 63.200 -0.053 0.000 0.783 10 S HN 0.885 nan 8.310 nan 0.000 0.503 11 G N 4.127 112.893 108.800 -0.057 0.000 2.234 11 G HA2 -0.267 3.729 3.960 0.059 0.000 0.260 11 G HA3 -0.267 3.729 3.960 0.059 0.000 0.260 11 G C 0.435 175.336 174.900 0.002 0.000 0.987 11 G CA 0.653 45.743 45.100 -0.018 0.000 0.625 11 G HN 0.733 nan 8.290 nan 0.000 0.532 12 Q N 0.164 119.966 119.800 0.004 0.000 2.188 12 Q HA 0.477 4.852 4.340 0.059 0.000 0.212 12 Q C 1.103 177.218 176.000 0.191 0.000 0.846 12 Q CA 0.250 56.119 55.803 0.110 0.000 0.989 12 Q CB 1.086 29.890 28.738 0.111 0.000 1.114 12 Q HN 1.663 nan 8.270 nan 0.000 0.488 13 G N 0.706 109.509 108.800 0.004 0.000 2.781 13 G HA2 -0.267 3.729 3.960 0.059 0.000 0.683 13 G HA3 -0.267 3.729 3.960 0.059 0.000 0.683 13 G C -1.198 173.603 174.900 -0.165 0.000 1.390 13 G CA -0.924 44.152 45.100 -0.040 0.000 0.850 13 G HN 0.193 nan 8.290 nan 0.000 0.557 14 Y N 0.095 120.351 120.300 -0.073 0.000 2.360 14 Y HA 0.677 5.262 4.550 0.058 0.000 0.337 14 Y C 0.625 176.454 175.900 -0.119 0.000 1.039 14 Y CA -0.221 57.794 58.100 -0.141 0.000 1.109 14 Y CB 1.765 40.153 38.460 -0.119 0.000 1.201 14 Y HN 0.833 nan 8.280 nan 0.000 0.458 15 Y N 0.032 120.381 120.300 0.081 0.000 2.545 15 Y HA 0.802 5.388 4.550 0.060 0.000 0.348 15 Y C -1.721 174.200 175.900 0.035 0.000 1.002 15 Y CA -1.994 56.109 58.100 0.005 0.000 1.039 15 Y CB 0.766 39.240 38.460 0.025 0.000 1.271 15 Y HN 0.447 nan 8.280 nan 0.000 0.467 16 V N 2.324 122.395 119.914 0.261 0.000 2.715 16 V HA 0.406 4.561 4.120 0.059 0.000 0.310 16 V C -0.558 175.657 176.094 0.202 0.000 1.054 16 V CA -0.833 61.577 62.300 0.183 0.000 0.928 16 V CB 1.679 33.538 31.823 0.059 0.000 1.007 16 V HN 0.989 nan 8.190 nan 0.000 0.437 17 E N 5.637 125.961 120.200 0.206 0.000 2.316 17 E HA 0.442 4.827 4.350 0.059 0.000 0.275 17 E C -0.818 175.842 176.600 0.101 0.000 1.029 17 E CA -0.143 56.357 56.400 0.167 0.000 0.871 17 E CB 0.789 30.620 29.700 0.219 0.000 1.022 17 E HN 0.690 nan 8.360 nan 0.000 0.418 18 M N 2.093 121.727 119.600 0.058 0.000 2.618 18 M HA 0.346 4.861 4.480 0.059 0.000 0.281 18 M C -0.888 175.425 176.300 0.022 0.000 1.267 18 M CA -0.904 54.409 55.300 0.021 0.000 0.845 18 M CB 2.613 35.207 32.600 -0.011 0.000 1.732 18 M HN 0.568 nan 8.290 nan 0.000 0.461 19 T N -0.389 114.174 114.554 0.016 0.000 2.893 19 T HA 0.834 5.220 4.350 0.059 0.000 0.293 19 T C -0.741 173.962 174.700 0.005 0.000 1.027 19 T CA -0.838 61.266 62.100 0.007 0.000 0.988 19 T CB 1.676 70.549 68.868 0.009 0.000 1.043 19 T HN 0.717 nan 8.240 nan 0.000 0.461 20 V N -1.509 118.382 119.914 -0.039 0.000 2.925 20 V HA 1.007 5.163 4.120 0.059 0.000 0.311 20 V C 0.317 176.400 176.094 -0.019 0.000 1.104 20 V CA 0.070 62.325 62.300 -0.076 0.000 0.954 20 V CB 0.780 32.410 31.823 -0.323 0.000 1.022 20 V HN 2.105 nan 8.190 nan 0.000 0.427 21 G N 2.567 111.407 108.800 0.065 0.000 2.746 21 G HA2 0.128 4.123 3.960 0.059 0.000 0.685 21 G HA3 0.128 4.123 3.960 0.059 0.000 0.685 21 G C -0.429 174.536 174.900 0.108 0.000 1.350 21 G CA -0.286 44.907 45.100 0.154 0.000 0.837 21 G HN 1.752 nan 8.290 nan 0.000 0.564 22 S N 2.902 118.670 115.700 0.114 0.000 2.640 22 S HA 0.700 5.205 4.470 0.059 0.000 0.320 22 S C -1.716 172.923 174.600 0.065 0.000 1.097 22 S CA -0.538 57.708 58.200 0.076 0.000 1.092 22 S CB 2.447 65.689 63.200 0.069 0.000 0.988 22 S HN 0.799 nan 8.310 nan 0.000 0.470 23 P HA 0.299 nan 4.420 nan 0.000 0.274 23 P C -2.957 174.370 177.300 0.044 0.000 1.260 23 P CA -1.542 61.580 63.100 0.037 0.000 0.793 23 P CB -0.827 30.887 31.700 0.023 0.000 1.048 24 P HA 0.197 nan 4.420 nan 0.000 0.271 24 P C -0.621 176.694 177.300 0.024 0.000 1.216 24 P CA 0.364 63.481 63.100 0.028 0.000 0.771 24 P CB 0.252 31.962 31.700 0.016 0.000 0.864 25 Q N 1.192 121.006 119.800 0.024 0.000 2.333 25 Q HA 0.320 4.695 4.340 0.059 0.000 0.265 25 Q C -0.421 175.578 176.000 -0.002 0.000 0.989 25 Q CA -0.488 55.325 55.803 0.018 0.000 0.842 25 Q CB 1.287 30.059 28.738 0.058 0.000 1.262 25 Q HN 0.362 nan 8.270 nan 0.000 0.451 26 T N 3.561 118.114 114.554 -0.002 0.000 2.884 26 T HA 0.488 4.873 4.350 0.059 0.000 0.298 26 T C -0.204 174.494 174.700 -0.003 0.000 0.998 26 T CA -0.027 62.074 62.100 0.002 0.000 1.124 26 T CB 0.281 69.153 68.868 0.007 0.000 0.931 26 T HN 0.347 nan 8.240 nan 0.000 0.531 27 L N 3.011 124.237 121.223 0.005 0.000 2.506 27 L HA 0.412 4.787 4.340 0.059 0.000 0.257 27 L C -0.389 176.489 176.870 0.013 0.000 0.964 27 L CA -0.957 53.885 54.840 0.002 0.000 0.836 27 L CB 2.381 44.438 42.059 -0.003 0.000 1.384 27 L HN 0.575 nan 8.230 nan 0.000 0.410 28 N N 2.759 121.443 118.700 -0.027 0.000 2.434 28 N HA 0.549 5.324 4.740 0.059 0.000 0.272 28 N C -1.159 174.358 175.510 0.011 0.000 1.040 28 N CA -0.579 52.423 53.050 -0.079 0.000 0.956 28 N CB 1.298 39.499 38.487 -0.475 0.000 1.108 28 N HN 0.241 nan 8.380 nan 0.000 0.481 29 I N 2.787 123.405 120.570 0.080 0.000 2.433 29 I HA 0.230 4.435 4.170 0.059 0.000 0.292 29 I C -0.064 176.049 176.117 -0.007 0.000 1.001 29 I CA -0.859 60.475 61.300 0.057 0.000 1.119 29 I CB 1.377 39.420 38.000 0.073 0.000 1.289 29 I HN 0.420 nan 8.210 nan 0.000 0.438 30 L N 7.093 128.166 121.223 -0.250 0.000 2.513 30 L HA 0.115 4.491 4.340 0.059 0.000 0.272 30 L C -0.086 176.646 176.870 -0.229 0.000 1.187 30 L CA 0.301 54.885 54.840 -0.426 0.000 0.895 30 L CB 0.624 42.059 42.059 -1.040 0.000 1.147 30 L HN 0.350 nan 8.230 nan 0.000 0.483 31 V N 5.017 124.844 119.914 -0.145 0.000 2.405 31 V HA 0.198 4.353 4.120 0.059 0.000 0.264 31 V C -0.202 175.807 176.094 -0.142 0.000 1.048 31 V CA -0.226 61.983 62.300 -0.152 0.000 0.966 31 V CB 0.827 32.571 31.823 -0.133 0.000 1.015 31 V HN 0.783 nan 8.190 nan 0.000 0.477 32 D N 3.473 123.789 120.400 -0.139 0.000 2.389 32 D HA 0.174 4.849 4.640 0.059 0.000 0.256 32 D C 1.085 177.360 176.300 -0.043 0.000 1.239 32 D CA -0.184 53.771 54.000 -0.075 0.000 0.925 32 D CB 1.669 42.434 40.800 -0.058 0.000 1.145 32 D HN 0.559 nan 8.370 nan 0.000 0.542 33 T N 0.082 114.613 114.554 -0.038 0.000 3.227 33 T HA 0.144 4.530 4.350 0.059 0.000 0.257 33 T C 1.300 176.132 174.700 0.221 0.000 1.162 33 T CA 0.275 62.399 62.100 0.041 0.000 1.051 33 T CB 0.004 68.801 68.868 -0.118 0.000 0.953 33 T HN 0.312 nan 8.240 nan 0.000 0.535 34 G N -0.231 108.670 108.800 0.168 0.000 3.805 34 G HA2 0.551 4.546 3.960 0.059 0.000 0.290 34 G HA3 0.551 4.546 3.960 0.059 0.000 0.290 34 G C -0.260 174.765 174.900 0.208 0.000 1.077 34 G CA -0.467 44.777 45.100 0.240 0.000 0.852 34 G HN 0.458 nan 8.290 nan 0.000 0.531 35 S N -1.442 114.334 115.700 0.127 0.000 2.625 35 S HA 0.581 5.086 4.470 0.059 0.000 0.271 35 S C 0.111 174.747 174.600 0.060 0.000 1.161 35 S CA -0.495 57.777 58.200 0.121 0.000 0.820 35 S CB 1.841 65.194 63.200 0.254 0.000 1.137 35 S HN -0.011 nan 8.310 nan 0.000 0.470 36 S N 0.721 116.463 115.700 0.070 0.000 2.900 36 S HA 0.312 4.817 4.470 0.059 0.000 0.253 36 S C -0.525 174.161 174.600 0.143 0.000 1.029 36 S CA -0.381 57.861 58.200 0.069 0.000 1.096 36 S CB -0.019 63.193 63.200 0.020 0.000 1.067 36 S HN 0.577 nan 8.310 nan 0.000 0.610 37 N N 1.232 120.060 118.700 0.214 0.000 2.372 37 N HA 0.462 5.237 4.740 0.059 0.000 0.291 37 N C -1.420 174.305 175.510 0.358 0.000 1.024 37 N CA -0.428 52.798 53.050 0.294 0.000 0.873 37 N CB 1.184 39.895 38.487 0.374 0.000 1.206 37 N HN 0.285 nan 8.380 nan 0.000 0.486 38 F N 2.437 122.464 119.950 0.128 0.000 2.371 38 F HA 0.664 5.226 4.527 0.059 0.000 0.363 38 F C -0.435 175.360 175.800 -0.008 0.000 1.122 38 F CA -0.707 57.317 58.000 0.041 0.000 1.129 38 F CB 0.331 39.352 39.000 0.035 0.000 1.173 38 F HN 0.440 nan 8.300 nan 0.000 0.489 39 A N 5.993 128.686 122.820 -0.212 0.000 2.414 39 A HA 0.769 5.124 4.320 0.059 0.000 0.306 39 A C -1.357 175.942 177.584 -0.475 0.000 1.054 39 A CA -0.567 51.151 52.037 -0.531 0.000 0.724 39 A CB 1.717 20.139 19.000 -0.964 0.000 1.267 39 A HN 0.863 nan 8.150 nan 0.000 0.418 40 V N -0.466 119.189 119.914 -0.432 0.000 2.876 40 V HA 0.912 5.068 4.120 0.059 0.000 0.312 40 V C 0.415 176.502 176.094 -0.012 0.000 1.085 40 V CA -0.307 61.881 62.300 -0.187 0.000 0.945 40 V CB 1.223 32.875 31.823 -0.284 0.000 1.017 40 V HN 1.643 nan 8.190 nan 0.000 0.428 41 G N 1.605 110.476 108.800 0.118 0.000 2.305 41 G HA2 0.506 4.501 3.960 0.059 0.000 0.243 41 G HA3 0.506 4.501 3.960 0.059 0.000 0.243 41 G C 0.474 175.431 174.900 0.095 0.000 1.288 41 G CA 0.208 45.355 45.100 0.079 0.000 0.901 41 G HN 1.993 nan 8.290 nan 0.000 0.516 42 A N 1.348 124.189 122.820 0.035 0.000 2.594 42 A HA 0.795 5.150 4.320 0.059 0.000 0.292 42 A C 0.517 178.006 177.584 -0.157 0.000 1.026 42 A CA 0.688 52.743 52.037 0.030 0.000 0.983 42 A CB 0.057 19.062 19.000 0.008 0.000 1.233 42 A HN 2.116 nan 8.150 nan 0.000 0.519 43 A N 0.424 122.974 122.820 -0.450 0.000 2.590 43 A HA 0.689 5.045 4.320 0.059 0.000 0.294 43 A C -3.287 173.728 177.584 -0.948 0.000 1.046 43 A CA -1.064 50.549 52.037 -0.708 0.000 0.684 43 A CB 0.590 19.417 19.000 -0.287 0.000 1.279 43 A HN 0.070 nan 8.150 nan 0.000 0.415 44 P HA 0.171 nan 4.420 nan 0.000 0.264 44 P C -0.906 176.280 177.300 -0.191 0.000 1.179 44 P CA 0.833 63.635 63.100 -0.497 0.000 0.763 44 P CB 0.261 31.829 31.700 -0.221 0.000 0.806 45 H N 4.110 123.051 119.070 -0.214 0.000 3.137 45 H HA 0.140 4.732 4.556 0.059 0.000 0.336 45 H C -2.072 173.152 175.328 -0.174 0.000 1.055 45 H CA -1.357 54.585 56.048 -0.176 0.000 1.349 45 H CB 2.028 31.711 29.762 -0.133 0.000 1.939 45 H HN 0.140 nan 8.280 nan 0.000 0.487 46 P HA -0.170 nan 4.420 nan 0.000 0.218 46 P C 1.130 178.536 177.300 0.176 0.000 1.152 46 P CA 1.403 64.455 63.100 -0.079 0.000 0.857 46 P CB -0.070 31.438 31.700 -0.320 0.000 0.787 47 F N -1.147 118.958 119.950 0.259 0.000 2.773 47 F HA 0.196 4.758 4.527 0.059 0.000 0.304 47 F C 1.250 176.833 175.800 -0.362 0.000 1.129 47 F CA -0.627 57.323 58.000 -0.082 0.000 1.378 47 F CB 0.123 39.090 39.000 -0.055 0.000 1.095 47 F HN -0.211 nan 8.300 nan 0.000 0.565 48 L N -0.041 121.096 121.223 -0.143 0.000 2.287 48 L HA 0.263 4.638 4.340 0.059 0.000 0.287 48 L C 0.649 177.410 176.870 -0.182 0.000 1.022 48 L CA -0.535 54.127 54.840 -0.297 0.000 0.814 48 L CB 1.305 43.170 42.059 -0.323 0.000 1.217 48 L HN 0.113 nan 8.230 nan 0.000 0.420 49 H N 2.321 121.360 119.070 -0.052 0.000 2.470 49 H HA 0.050 4.641 4.556 0.059 0.000 0.289 49 H C 0.251 175.564 175.328 -0.025 0.000 1.033 49 H CA 0.507 56.538 56.048 -0.028 0.000 1.331 49 H CB 0.231 29.962 29.762 -0.051 0.000 1.414 49 H HN 0.484 nan 8.280 nan 0.000 0.545 50 R N -0.940 119.607 120.500 0.077 0.000 2.733 50 R HA 0.353 4.729 4.340 0.059 0.000 0.272 50 R C -1.861 174.474 176.300 0.058 0.000 1.029 50 R CA -1.077 55.020 56.100 -0.005 0.000 0.888 50 R CB 1.436 31.709 30.300 -0.045 0.000 1.251 50 R HN 0.132 nan 8.270 nan 0.000 0.464 51 Y N -2.093 118.185 120.300 -0.037 0.000 2.705 51 Y HA 0.534 5.119 4.550 0.059 0.000 0.332 51 Y C -1.619 174.314 175.900 0.055 0.000 1.221 51 Y CA -1.658 56.426 58.100 -0.027 0.000 1.059 51 Y CB 0.673 39.096 38.460 -0.060 0.000 1.298 51 Y HN 0.586 nan 8.280 nan 0.000 0.459 52 Y N 2.777 123.159 120.300 0.137 0.000 2.393 52 Y HA 0.363 4.949 4.550 0.059 0.000 0.338 52 Y C -0.621 175.320 175.900 0.068 0.000 1.029 52 Y CA -1.124 56.995 58.100 0.032 0.000 1.239 52 Y CB 0.886 39.335 38.460 -0.017 0.000 1.170 52 Y HN 0.657 nan 8.280 nan 0.000 0.515 53 Q N 7.451 127.231 119.800 -0.033 0.000 2.509 53 Q HA 0.265 4.640 4.340 0.059 0.000 0.236 53 Q C 0.941 176.659 176.000 -0.469 0.000 1.073 53 Q CA -0.428 55.243 55.803 -0.219 0.000 0.867 53 Q CB 0.968 29.632 28.738 -0.124 0.000 1.181 53 Q HN 0.827 nan 8.270 nan 0.000 0.526 54 R N 1.279 121.260 120.500 -0.865 0.000 2.103 54 R HA -0.218 4.158 4.340 0.059 0.000 0.242 54 R C 2.146 178.111 176.300 -0.559 0.000 1.142 54 R CA 1.710 57.198 56.100 -1.020 0.000 0.960 54 R CB 0.005 29.465 30.300 -1.400 0.000 0.858 54 R HN 0.594 nan 8.270 nan 0.000 0.439 55 Q N 1.183 120.768 119.800 -0.357 0.000 2.437 55 Q HA -0.133 4.242 4.340 0.059 0.000 0.210 55 Q C 1.258 177.203 176.000 -0.092 0.000 0.972 55 Q CA 1.393 57.093 55.803 -0.172 0.000 0.903 55 Q CB 0.017 28.686 28.738 -0.116 0.000 0.967 55 Q HN 0.450 nan 8.270 nan 0.000 0.486 56 L N 0.873 122.037 121.223 -0.099 0.000 2.700 56 L HA 0.307 4.682 4.340 0.059 0.000 0.234 56 L C 0.559 177.438 176.870 0.016 0.000 1.156 56 L CA -0.279 54.541 54.840 -0.033 0.000 0.946 56 L CB 0.470 42.507 42.059 -0.036 0.000 1.216 56 L HN -0.022 nan 8.230 nan 0.000 0.493 57 S N -0.664 115.059 115.700 0.039 0.000 2.498 57 S HA 0.238 4.743 4.470 0.059 0.000 0.317 57 S C 1.147 175.836 174.600 0.148 0.000 1.090 57 S CA -0.409 57.865 58.200 0.125 0.000 1.089 57 S CB 1.475 64.814 63.200 0.232 0.000 0.997 57 S HN 0.323 nan 8.310 nan 0.000 0.470 58 S N 2.997 118.764 115.700 0.112 0.000 2.402 58 S HA -0.109 4.396 4.470 0.059 0.000 0.229 58 S C 1.469 176.133 174.600 0.108 0.000 1.021 58 S CA 1.428 59.685 58.200 0.095 0.000 0.974 58 S CB -0.975 62.263 63.200 0.063 0.000 0.800 58 S HN 0.852 nan 8.310 nan 0.000 0.484 59 T N -1.587 113.041 114.554 0.124 0.000 3.219 59 T HA 0.219 4.605 4.350 0.059 0.000 0.249 59 T C 0.151 174.933 174.700 0.136 0.000 1.099 59 T CA -0.574 61.590 62.100 0.106 0.000 0.988 59 T CB -0.805 68.118 68.868 0.091 0.000 0.999 59 T HN 0.468 nan 8.240 nan 0.000 0.550 60 Y N 2.584 122.934 120.300 0.083 0.000 2.336 60 Y HA 0.518 5.103 4.550 0.059 0.000 0.331 60 Y C 0.096 176.036 175.900 0.066 0.000 1.211 60 Y CA -1.320 56.839 58.100 0.099 0.000 1.346 60 Y CB 0.572 39.080 38.460 0.080 0.000 1.271 60 Y HN 0.046 nan 8.280 nan 0.000 0.538 61 R N 4.087 123.925 120.500 -1.103 0.000 2.522 61 R HA 0.169 4.544 4.340 0.059 0.000 0.283 61 R C -1.942 173.809 176.300 -0.916 0.000 1.074 61 R CA -0.974 54.642 56.100 -0.807 0.000 0.925 61 R CB 1.348 31.465 30.300 -0.305 0.000 1.205 61 R HN 0.662 nan 8.270 nan 0.000 0.436 62 D N 3.057 123.092 120.400 -0.607 0.000 2.295 62 D HA 0.115 4.790 4.640 0.059 0.000 0.248 62 D C 0.666 176.921 176.300 -0.074 0.000 1.154 62 D CA -0.241 53.643 54.000 -0.194 0.000 0.857 62 D CB 1.190 42.025 40.800 0.057 0.000 1.117 62 D HN 0.482 nan 8.370 nan 0.000 0.468 63 L N 3.298 124.513 121.223 -0.012 0.000 2.552 63 L HA 0.117 4.493 4.340 0.059 0.000 0.227 63 L C 0.771 177.659 176.870 0.029 0.000 1.146 63 L CA 0.013 54.860 54.840 0.011 0.000 0.858 63 L CB -0.290 41.790 42.059 0.036 0.000 0.969 63 L HN 0.531 nan 8.230 nan 0.000 0.451 64 R N 0.737 121.263 120.500 0.044 0.000 3.188 64 R HA -0.208 4.167 4.340 0.059 0.000 0.247 64 R C -0.164 176.165 176.300 0.048 0.000 0.918 64 R CA 0.655 56.783 56.100 0.047 0.000 0.629 64 R CB -1.499 28.820 30.300 0.032 0.000 1.087 64 R HN 0.261 nan 8.270 nan 0.000 0.462 65 K N -0.334 120.103 120.400 0.062 0.000 2.562 65 K HA 0.532 4.887 4.320 0.059 0.000 0.267 65 K C -0.338 176.311 176.600 0.082 0.000 0.938 65 K CA -0.212 56.113 56.287 0.063 0.000 0.840 65 K CB 1.882 34.416 32.500 0.058 0.000 1.390 65 K HN 0.154 nan 8.250 nan 0.000 0.428 66 G N 0.860 109.711 108.800 0.085 0.000 2.491 66 G HA2 0.718 4.714 3.960 0.059 0.000 0.327 66 G HA3 0.718 4.714 3.960 0.059 0.000 0.327 66 G C -1.352 173.624 174.900 0.126 0.000 1.189 66 G CA -0.542 44.624 45.100 0.110 0.000 0.956 66 G HN 0.464 nan 8.290 nan 0.000 0.491 67 V N -0.000 120.015 119.914 0.169 0.000 3.108 67 V HA 0.660 4.816 4.120 0.059 0.000 0.287 67 V C -2.014 174.194 176.094 0.190 0.000 1.436 67 V CA -0.922 61.462 62.300 0.140 0.000 1.001 67 V CB 1.702 33.602 31.823 0.129 0.000 1.141 67 V HN 1.261 nan 8.190 nan 0.000 0.443 68 Y N 3.647 123.877 120.300 -0.116 0.000 2.581 68 Y HA 0.937 5.522 4.550 0.059 0.000 0.345 68 Y C -1.521 173.985 175.900 -0.656 0.000 1.036 68 Y CA -1.279 56.625 58.100 -0.327 0.000 1.042 68 Y CB 2.258 40.598 38.460 -0.200 0.000 1.289 68 Y HN 0.417 nan 8.280 nan 0.000 0.471 69 V N 3.499 122.712 119.914 -1.169 0.000 2.612 69 V HA 0.477 4.632 4.120 0.059 0.000 0.301 69 V C -2.693 172.802 176.094 -0.999 0.000 1.059 69 V CA -1.638 59.916 62.300 -1.244 0.000 0.886 69 V CB 2.206 33.096 31.823 -1.555 0.000 1.007 69 V HN 0.727 nan 8.190 nan 0.000 0.426 70 P HA 0.442 nan 4.420 nan 0.000 0.297 70 P C -1.262 175.779 177.300 -0.432 0.000 1.331 70 P CA -0.182 62.702 63.100 -0.361 0.000 0.803 70 P CB 1.345 32.975 31.700 -0.116 0.000 0.929 71 Y N 1.006 121.284 120.300 -0.036 0.000 2.771 71 Y HA 0.220 4.805 4.550 0.059 0.000 0.389 71 Y C 2.513 178.437 175.900 0.041 0.000 1.289 71 Y CA -0.108 58.011 58.100 0.031 0.000 1.485 71 Y CB -0.632 37.896 38.460 0.113 0.000 1.596 71 Y HN 0.180 nan 8.280 nan 0.000 0.721 72 T N -0.553 114.162 114.554 0.270 0.000 2.896 72 T HA -0.099 4.286 4.350 0.059 0.000 0.263 72 T C 1.316 176.089 174.700 0.121 0.000 1.050 72 T CA 1.670 63.856 62.100 0.143 0.000 1.140 72 T CB 0.021 68.954 68.868 0.108 0.000 0.877 72 T HN 0.489 nan 8.240 nan 0.000 0.457 73 Q N -0.976 118.919 119.800 0.157 0.000 1.985 73 Q HA 0.247 4.622 4.340 0.059 0.000 0.221 73 Q C 0.538 176.637 176.000 0.165 0.000 0.728 73 Q CA -0.155 55.725 55.803 0.127 0.000 0.882 73 Q CB 0.990 29.787 28.738 0.098 0.000 1.203 73 Q HN 0.426 nan 8.270 nan 0.000 0.441 74 G N 1.163 110.114 108.800 0.251 0.000 2.441 74 G HA2 0.610 4.605 3.960 0.059 0.000 0.334 74 G HA3 0.610 4.605 3.960 0.059 0.000 0.334 74 G C -1.275 173.855 174.900 0.383 0.000 1.161 74 G CA -0.487 44.809 45.100 0.327 0.000 0.935 74 G HN 0.114 nan 8.290 nan 0.000 0.488 75 K N -0.625 119.947 120.400 0.287 0.000 2.551 75 K HA 0.664 5.019 4.320 0.059 0.000 0.269 75 K C -1.080 175.519 176.600 -0.001 0.000 0.949 75 K CA -1.110 55.215 56.287 0.063 0.000 0.849 75 K CB 2.115 34.608 32.500 -0.012 0.000 1.411 75 K HN 0.790 nan 8.250 nan 0.000 0.432 76 W N 0.259 121.459 121.300 -0.167 0.000 3.062 76 W HA 0.640 5.335 4.660 0.058 0.000 0.336 76 W C -1.523 174.937 176.519 -0.099 0.000 1.224 76 W CA -0.689 56.498 57.345 -0.262 0.000 1.159 76 W CB 1.290 30.336 29.460 -0.689 0.000 1.454 76 W HN 0.658 nan 8.180 nan 0.000 0.569 77 E N 0.558 121.027 120.200 0.448 0.000 2.292 77 E HA 0.621 5.006 4.350 0.059 0.000 0.272 77 E C -0.395 176.448 176.600 0.405 0.000 0.881 77 E CA -0.644 55.997 56.400 0.401 0.000 0.754 77 E CB 2.777 32.594 29.700 0.195 0.000 1.201 77 E HN 0.716 nan 8.360 nan 0.000 0.425 78 G N 1.592 110.632 108.800 0.401 0.000 2.749 78 G HA2 0.488 4.483 3.960 0.059 0.000 0.300 78 G HA3 0.488 4.483 3.960 0.059 0.000 0.300 78 G C -1.329 173.678 174.900 0.179 0.000 1.352 78 G CA -0.615 44.614 45.100 0.215 0.000 0.789 78 G HN 0.376 nan 8.290 nan 0.000 0.509 79 E N -0.423 119.848 120.200 0.118 0.000 2.199 79 E HA 0.513 4.898 4.350 0.059 0.000 0.269 79 E C -0.488 176.186 176.600 0.124 0.000 0.899 79 E CA -0.544 55.926 56.400 0.116 0.000 0.772 79 E CB 2.674 32.430 29.700 0.093 0.000 1.155 79 E HN 0.290 nan 8.360 nan 0.000 0.408 80 L N 1.805 123.104 121.223 0.127 0.000 2.436 80 L HA 0.658 5.033 4.340 0.059 0.000 0.265 80 L C 0.740 177.694 176.870 0.139 0.000 1.168 80 L CA 0.074 54.990 54.840 0.126 0.000 0.815 80 L CB 0.809 42.932 42.059 0.107 0.000 1.109 80 L HN 0.719 nan 8.230 nan 0.000 0.462 81 G N 0.137 109.024 108.800 0.145 0.000 2.490 81 G HA2 0.604 4.599 3.960 0.059 0.000 0.308 81 G HA3 0.604 4.599 3.960 0.059 0.000 0.308 81 G C -1.303 173.663 174.900 0.111 0.000 1.286 81 G CA 0.101 45.275 45.100 0.123 0.000 0.825 81 G HN 0.630 nan 8.290 nan 0.000 0.479 82 T N -2.306 112.287 114.554 0.064 0.000 2.843 82 T HA 0.771 5.157 4.350 0.059 0.000 0.302 82 T C -1.620 173.155 174.700 0.125 0.000 1.232 82 T CA -0.562 61.595 62.100 0.096 0.000 1.009 82 T CB 2.995 71.889 68.868 0.043 0.000 1.254 82 T HN 0.796 nan 8.240 nan 0.000 0.504 83 D N -0.497 119.996 120.400 0.155 0.000 2.738 83 D HA 0.323 4.998 4.640 0.059 0.000 0.308 83 D C -1.123 175.259 176.300 0.136 0.000 1.311 83 D CA -0.602 53.501 54.000 0.172 0.000 0.799 83 D CB 1.546 42.509 40.800 0.273 0.000 1.332 83 D HN 0.692 nan 8.370 nan 0.000 0.441 84 L N 0.883 122.177 121.223 0.117 0.000 2.350 84 L HA 0.614 4.989 4.340 0.059 0.000 0.275 84 L C -0.078 176.858 176.870 0.109 0.000 1.099 84 L CA -0.717 54.180 54.840 0.095 0.000 0.808 84 L CB 1.338 43.439 42.059 0.069 0.000 1.149 84 L HN 0.110 nan 8.230 nan 0.000 0.442 85 V N 1.416 121.409 119.914 0.130 0.000 2.876 85 V HA 0.590 4.745 4.120 0.059 0.000 0.312 85 V C -0.330 175.836 176.094 0.120 0.000 1.085 85 V CA -0.444 61.946 62.300 0.149 0.000 0.945 85 V CB 2.252 34.239 31.823 0.274 0.000 1.017 85 V HN 0.857 nan 8.190 nan 0.000 0.428 86 S N 2.276 118.022 115.700 0.076 0.000 2.661 86 S HA 0.757 5.262 4.470 0.059 0.000 0.285 86 S C -1.034 173.586 174.600 0.033 0.000 1.138 86 S CA -0.558 57.676 58.200 0.057 0.000 0.855 86 S CB 1.918 65.135 63.200 0.029 0.000 1.136 86 S HN 0.560 nan 8.310 nan 0.000 0.484 87 I N 2.442 123.032 120.570 0.034 0.000 2.563 87 I HA 0.260 4.466 4.170 0.059 0.000 0.276 87 I C -2.181 173.941 176.117 0.007 0.000 1.074 87 I CA -2.012 59.305 61.300 0.028 0.000 1.124 87 I CB 1.837 39.867 38.000 0.050 0.000 1.225 87 I HN 0.367 nan 8.210 nan 0.000 0.482 88 P HA -0.197 nan 4.420 nan 0.000 0.215 88 P C 0.743 177.889 177.300 -0.257 0.000 1.163 88 P CA 1.643 64.634 63.100 -0.181 0.000 0.894 88 P CB 0.058 31.604 31.700 -0.256 0.000 0.791 89 H N -1.303 117.795 119.070 0.047 0.000 2.640 89 H HA 0.431 5.022 4.556 0.059 0.000 0.312 89 H C 1.085 176.451 175.328 0.063 0.000 1.110 89 H CA 0.177 56.258 56.048 0.055 0.000 1.098 89 H CB -0.304 29.490 29.762 0.054 0.000 1.485 89 H HN 0.149 nan 8.280 nan 0.000 0.526 90 G N 1.159 110.028 108.800 0.115 0.000 3.257 90 G HA2 0.308 4.303 3.960 0.059 0.000 0.205 90 G HA3 0.308 4.303 3.960 0.059 0.000 0.205 90 G C -2.537 172.424 174.900 0.101 0.000 1.234 90 G CA -1.194 43.973 45.100 0.113 0.000 0.918 90 G HN -0.050 nan 8.290 nan 0.000 0.602 91 P HA 0.145 nan 4.420 nan 0.000 0.275 91 P C -0.870 176.462 177.300 0.053 0.000 1.227 91 P CA -0.323 62.831 63.100 0.090 0.000 0.781 91 P CB 1.056 32.806 31.700 0.084 0.000 0.906 92 N N 2.736 121.464 118.700 0.045 0.000 2.549 92 N HA 0.255 5.030 4.740 0.059 0.000 0.267 92 N C -0.565 174.950 175.510 0.008 0.000 1.182 92 N CA -0.068 52.994 53.050 0.021 0.000 1.019 92 N CB -0.800 37.698 38.487 0.019 0.000 1.380 92 N HN 0.254 nan 8.380 nan 0.000 0.505 93 V N -0.737 119.179 119.914 0.002 0.000 3.242 93 V HA 0.659 4.814 4.120 0.059 0.000 0.298 93 V C -0.581 175.508 176.094 -0.007 0.000 1.352 93 V CA -0.959 61.332 62.300 -0.015 0.000 1.052 93 V CB 1.749 33.549 31.823 -0.038 0.000 1.101 93 V HN 0.221 nan 8.190 nan 0.000 0.446 94 T N 2.279 116.824 114.554 -0.015 0.000 2.890 94 T HA 0.733 5.118 4.350 0.059 0.000 0.295 94 T C -0.320 174.373 174.700 -0.013 0.000 0.993 94 T CA -0.241 61.861 62.100 0.004 0.000 0.979 94 T CB 1.244 70.117 68.868 0.009 0.000 0.967 94 T HN 1.600 nan 8.240 nan 0.000 0.441 95 V N 1.429 121.339 119.914 -0.006 0.000 3.019 95 V HA 0.761 4.917 4.120 0.059 0.000 0.317 95 V C -0.233 175.867 176.094 0.010 0.000 1.094 95 V CA -1.544 60.730 62.300 -0.043 0.000 1.000 95 V CB 1.910 33.642 31.823 -0.152 0.000 1.060 95 V HN 0.818 nan 8.190 nan 0.000 0.443 96 R N 1.464 121.960 120.500 -0.007 0.000 2.294 96 R HA 0.806 5.181 4.340 0.059 0.000 0.319 96 R C -0.417 175.909 176.300 0.043 0.000 0.984 96 R CA 0.253 56.375 56.100 0.036 0.000 0.861 96 R CB 1.164 31.476 30.300 0.020 0.000 1.104 96 R HN 1.268 nan 8.270 nan 0.000 0.451 97 A N 3.700 126.600 122.820 0.132 0.000 2.532 97 A HA 0.460 4.816 4.320 0.059 0.000 0.290 97 A C -1.212 176.508 177.584 0.226 0.000 1.143 97 A CA -1.073 51.072 52.037 0.180 0.000 0.728 97 A CB 1.403 20.598 19.000 0.326 0.000 1.317 97 A HN 0.763 nan 8.150 nan 0.000 0.414 98 N N 0.387 119.224 118.700 0.228 0.000 2.530 98 N HA 0.454 5.229 4.740 0.059 0.000 0.273 98 N C -0.914 174.759 175.510 0.271 0.000 1.173 98 N CA 0.488 53.662 53.050 0.206 0.000 0.967 98 N CB 0.717 39.307 38.487 0.172 0.000 1.109 98 N HN 0.508 nan 8.380 nan 0.000 0.453 99 I N 0.771 121.443 120.570 0.170 0.000 2.534 99 I HA 0.310 4.515 4.170 0.059 0.000 0.288 99 I C -0.350 175.778 176.117 0.019 0.000 1.077 99 I CA -1.051 60.269 61.300 0.033 0.000 1.051 99 I CB 1.942 39.933 38.000 -0.014 0.000 1.234 99 I HN 0.359 nan 8.210 nan 0.000 0.425 100 A N 5.014 127.780 122.820 -0.090 0.000 2.269 100 A HA 0.742 5.097 4.320 0.059 0.000 0.302 100 A C 0.271 177.748 177.584 -0.177 0.000 1.266 100 A CA -0.401 51.586 52.037 -0.085 0.000 0.894 100 A CB 0.493 19.410 19.000 -0.138 0.000 1.147 100 A HN 0.813 nan 8.150 nan 0.000 0.537 101 A N 4.146 126.950 122.820 -0.026 0.000 2.343 101 A HA 0.540 4.895 4.320 0.059 0.000 0.305 101 A C 0.101 177.650 177.584 -0.058 0.000 1.308 101 A CA -0.339 51.701 52.037 0.004 0.000 0.949 101 A CB -0.468 18.565 19.000 0.054 0.000 1.148 101 A HN 0.769 nan 8.150 nan 0.000 0.545 102 I N 3.188 123.676 120.570 -0.136 0.000 2.533 102 I HA 0.088 4.293 4.170 0.059 0.000 0.284 102 I C 1.404 177.537 176.117 0.026 0.000 1.109 102 I CA 0.361 61.603 61.300 -0.096 0.000 1.412 102 I CB 1.053 38.945 38.000 -0.179 0.000 1.396 102 I HN 0.809 nan 8.210 nan 0.000 0.543 103 T N 0.781 115.372 114.554 0.062 0.000 2.975 103 T HA 0.315 4.700 4.350 0.059 0.000 0.257 103 T C 0.410 175.154 174.700 0.074 0.000 1.003 103 T CA -0.210 61.914 62.100 0.041 0.000 0.932 103 T CB 0.321 69.201 68.868 0.019 0.000 1.087 103 T HN 0.555 nan 8.240 nan 0.000 0.512 104 E N 1.146 121.420 120.200 0.123 0.000 2.304 104 E HA 0.571 4.956 4.350 0.059 0.000 0.277 104 E C -1.406 175.295 176.600 0.169 0.000 0.898 104 E CA -0.641 55.835 56.400 0.127 0.000 0.764 104 E CB 2.425 32.177 29.700 0.086 0.000 1.216 104 E HN 0.392 nan 8.360 nan 0.000 0.419 105 S N 1.683 117.494 115.700 0.184 0.000 2.596 105 S HA 0.656 5.161 4.470 0.059 0.000 0.270 105 S C -1.601 173.110 174.600 0.185 0.000 1.155 105 S CA -0.981 57.323 58.200 0.174 0.000 0.827 105 S CB 2.333 65.608 63.200 0.125 0.000 1.130 105 S HN 0.440 nan 8.310 nan 0.000 0.467 106 D N 0.301 120.811 120.400 0.182 0.000 2.855 106 D HA 0.427 5.102 4.640 0.059 0.000 0.241 106 D C -0.728 175.702 176.300 0.216 0.000 1.277 106 D CA -0.383 53.721 54.000 0.173 0.000 0.918 106 D CB 0.803 41.668 40.800 0.109 0.000 1.462 106 D HN 0.600 nan 8.370 nan 0.000 0.559 107 K N 2.469 123.001 120.400 0.220 0.000 3.069 107 K HA -0.241 4.114 4.320 0.059 0.000 0.267 107 K C -0.029 176.719 176.600 0.248 0.000 1.082 107 K CA 0.658 57.072 56.287 0.211 0.000 0.782 107 K CB -2.001 30.599 32.500 0.166 0.000 1.230 107 K HN 0.518 nan 8.250 nan 0.000 0.488 108 F N 0.082 120.070 119.950 0.065 0.000 2.403 108 F HA 0.268 4.830 4.527 0.059 0.000 0.263 108 F C 0.864 176.604 175.800 -0.100 0.000 1.020 108 F CA -0.062 57.920 58.000 -0.031 0.000 1.091 108 F CB 0.086 38.980 39.000 -0.176 0.000 1.141 108 F HN -0.038 nan 8.300 nan 0.000 0.633 109 F N 2.341 122.280 119.950 -0.018 0.000 2.529 109 F HA 0.202 4.764 4.527 0.058 0.000 0.365 109 F C 0.294 175.954 175.800 -0.234 0.000 1.102 109 F CA -0.088 57.679 58.000 -0.388 0.000 1.271 109 F CB 0.092 38.875 39.000 -0.361 0.000 1.120 109 F HN -0.160 nan 8.300 nan 0.000 0.579 110 I N 2.305 122.634 120.570 -0.403 0.000 2.566 110 I HA 0.110 4.316 4.170 0.059 0.000 0.303 110 I C 0.259 175.965 176.117 -0.685 0.000 0.983 110 I CA -0.692 60.352 61.300 -0.427 0.000 1.235 110 I CB 1.226 38.969 38.000 -0.428 0.000 1.386 110 I HN 0.588 nan 8.210 nan 0.000 0.494 111 N N 3.177 121.254 118.700 -1.039 0.000 2.431 111 N HA 0.116 4.891 4.740 0.059 0.000 0.265 111 N C 0.684 175.875 175.510 -0.533 0.000 1.184 111 N CA 0.447 52.784 53.050 -1.188 0.000 0.943 111 N CB 0.434 38.240 38.487 -1.136 0.000 1.080 111 N HN 0.954 nan 8.380 nan 0.000 0.477 112 G N 2.428 111.002 108.800 -0.378 0.000 2.273 112 G HA2 -0.310 3.685 3.960 0.059 0.000 0.280 112 G HA3 -0.310 3.685 3.960 0.059 0.000 0.280 112 G C 0.815 175.620 174.900 -0.158 0.000 1.047 112 G CA 0.653 45.653 45.100 -0.167 0.000 0.869 112 G HN 0.746 nan 8.290 nan 0.000 0.502 113 S N -0.655 114.868 115.700 -0.295 0.000 2.446 113 S HA 0.040 4.546 4.470 0.059 0.000 0.225 113 S C 1.528 176.037 174.600 -0.153 0.000 1.016 113 S CA 1.215 59.223 58.200 -0.319 0.000 0.943 113 S CB -0.101 62.615 63.200 -0.806 0.000 0.786 113 S HN 1.662 nan 8.310 nan 0.000 0.508 114 N N 0.385 119.014 118.700 -0.117 0.000 2.965 114 N HA -0.123 4.652 4.740 0.059 0.000 0.232 114 N C -0.348 175.024 175.510 -0.230 0.000 0.913 114 N CA 1.598 54.631 53.050 -0.028 0.000 0.981 114 N CB -1.926 36.582 38.487 0.034 0.000 1.077 114 N HN 0.886 nan 8.380 nan 0.000 0.589 115 W N -0.207 120.927 121.300 -0.277 0.000 2.570 115 W HA 0.696 5.392 4.660 0.059 0.000 0.337 115 W C 0.131 176.566 176.519 -0.139 0.000 1.067 115 W CA -0.581 56.560 57.345 -0.341 0.000 1.229 115 W CB 0.560 29.883 29.460 -0.229 0.000 1.355 115 W HN -0.073 nan 8.180 nan 0.000 0.555 116 E N 1.481 121.854 120.200 0.288 0.000 2.601 116 E HA 0.331 4.717 4.350 0.059 0.000 0.219 116 E C 0.563 177.397 176.600 0.391 0.000 0.964 116 E CA 0.009 56.508 56.400 0.166 0.000 1.050 116 E CB 1.417 31.106 29.700 -0.019 0.000 1.068 116 E HN 0.639 nan 8.360 nan 0.000 0.496 117 G N 0.098 109.195 108.800 0.495 0.000 2.663 117 G HA2 0.632 4.627 3.960 0.059 0.000 0.299 117 G HA3 0.632 4.627 3.960 0.059 0.000 0.299 117 G C -1.750 173.248 174.900 0.163 0.000 1.372 117 G CA -0.698 44.605 45.100 0.338 0.000 0.781 117 G HN 0.063 nan 8.290 nan 0.000 0.491 118 I N -0.141 120.502 120.570 0.123 0.000 2.569 118 I HA 0.576 4.781 4.170 0.059 0.000 0.290 118 I C -1.586 174.634 176.117 0.172 0.000 1.088 118 I CA -1.100 60.223 61.300 0.039 0.000 1.047 118 I CB 1.999 40.064 38.000 0.108 0.000 1.237 118 I HN 0.431 nan 8.210 nan 0.000 0.421 119 L N 8.239 129.499 121.223 0.061 0.000 2.287 119 L HA 0.600 4.975 4.340 0.059 0.000 0.280 119 L C 0.203 177.058 176.870 -0.025 0.000 1.055 119 L CA -0.024 54.822 54.840 0.011 0.000 0.863 119 L CB 0.777 42.694 42.059 -0.238 0.000 1.245 119 L HN 0.641 nan 8.230 nan 0.000 0.432 120 G N 4.949 113.800 108.800 0.086 0.000 2.356 120 G HA2 0.326 4.321 3.960 0.059 0.000 0.273 120 G HA3 0.326 4.321 3.960 0.059 0.000 0.273 120 G C 0.496 175.397 174.900 0.002 0.000 1.213 120 G CA -0.393 44.748 45.100 0.069 0.000 0.955 120 G HN 0.726 nan 8.290 nan 0.000 0.454 121 L N 2.101 123.277 121.223 -0.079 0.000 2.607 121 L HA 0.231 4.606 4.340 0.059 0.000 0.228 121 L C 2.011 178.858 176.870 -0.039 0.000 1.123 121 L CA -0.169 54.578 54.840 -0.156 0.000 0.890 121 L CB -0.138 41.605 42.059 -0.527 0.000 1.103 121 L HN 0.613 nan 8.230 nan 0.000 0.468 122 A N -0.537 122.258 122.820 -0.041 0.000 2.262 122 A HA 0.235 4.590 4.320 0.059 0.000 0.275 122 A C -0.530 176.844 177.584 -0.350 0.000 1.402 122 A CA 0.191 52.075 52.037 -0.254 0.000 0.817 122 A CB -0.084 18.811 19.000 -0.175 0.000 1.271 122 A HN 0.127 nan 8.150 nan 0.000 0.520 123 Y N -2.241 117.955 120.300 -0.173 0.000 2.403 123 Y HA 0.457 5.042 4.550 0.058 0.000 0.323 123 Y C 1.566 177.450 175.900 -0.027 0.000 1.226 123 Y CA 0.075 58.138 58.100 -0.063 0.000 1.235 123 Y CB 1.281 39.707 38.460 -0.057 0.000 1.248 123 Y HN 0.666 nan 8.280 nan 0.000 0.489 124 A N 0.671 123.608 122.820 0.195 0.000 1.958 124 A HA -0.238 4.117 4.320 0.059 0.000 0.221 124 A C 2.057 179.692 177.584 0.085 0.000 1.178 124 A CA 1.942 54.049 52.037 0.117 0.000 0.642 124 A CB -0.500 18.568 19.000 0.112 0.000 0.816 124 A HN 0.874 nan 8.150 nan 0.000 0.453 125 E N -0.060 120.205 120.200 0.108 0.000 2.208 125 E HA -0.225 4.160 4.350 0.059 0.000 0.202 125 E C 1.597 178.233 176.600 0.060 0.000 1.014 125 E CA 1.783 58.235 56.400 0.087 0.000 0.819 125 E CB -0.265 29.515 29.700 0.134 0.000 0.735 125 E HN 0.902 nan 8.360 nan 0.000 0.469 126 I N -3.112 117.462 120.570 0.005 0.000 3.941 126 I HA 0.373 4.578 4.170 0.059 0.000 0.335 126 I C 0.615 176.686 176.117 -0.077 0.000 1.402 126 I CA -0.441 60.809 61.300 -0.082 0.000 1.112 126 I CB 0.555 38.356 38.000 -0.330 0.000 1.043 126 I HN -0.219 nan 8.210 nan 0.000 0.395 127 A N 1.968 124.773 122.820 -0.024 0.000 2.388 127 A HA 0.647 5.002 4.320 0.059 0.000 0.257 127 A C 0.112 177.673 177.584 -0.037 0.000 1.095 127 A CA -0.422 51.611 52.037 -0.008 0.000 0.791 127 A CB 0.437 19.463 19.000 0.044 0.000 1.029 127 A HN 0.285 nan 8.150 nan 0.000 0.489 128 R N 1.907 122.366 120.500 -0.068 0.000 2.536 128 R HA 0.359 4.734 4.340 0.059 0.000 0.279 128 R C -2.192 174.079 176.300 -0.049 0.000 1.001 128 R CA -2.395 53.628 56.100 -0.128 0.000 1.027 128 R CB -0.019 30.103 30.300 -0.296 0.000 1.096 128 R HN 0.398 nan 8.270 nan 0.000 0.502 129 P HA -0.131 nan 4.420 nan 0.000 0.216 129 P C -0.490 176.774 177.300 -0.061 0.000 1.153 129 P CA 1.426 64.478 63.100 -0.080 0.000 0.848 129 P CB 0.321 32.006 31.700 -0.025 0.000 0.787 130 D N -3.886 116.499 120.400 -0.024 0.000 2.759 130 D HA 0.065 4.740 4.640 0.059 0.000 0.321 130 D C 0.108 176.412 176.300 0.007 0.000 1.267 130 D CA -0.658 53.335 54.000 -0.012 0.000 0.933 130 D CB -0.363 40.435 40.800 -0.004 0.000 1.431 130 D HN -0.183 nan 8.370 nan 0.000 0.504 131 D N -0.467 119.941 120.400 0.013 0.000 2.351 131 D HA -0.187 4.489 4.640 0.059 0.000 0.216 131 D C 1.310 177.630 176.300 0.034 0.000 0.968 131 D CA 1.464 55.480 54.000 0.027 0.000 0.899 131 D CB -0.526 40.289 40.800 0.025 0.000 0.907 131 D HN 0.311 nan 8.370 nan 0.000 0.514 132 S N -0.497 115.220 115.700 0.028 0.000 2.522 132 S HA -0.031 4.474 4.470 0.059 0.000 0.227 132 S C 1.051 175.675 174.600 0.041 0.000 0.986 132 S CA -0.493 57.726 58.200 0.032 0.000 0.929 132 S CB -0.522 62.693 63.200 0.025 0.000 0.769 132 S HN 0.225 nan 8.310 nan 0.000 0.529 133 L N 3.388 124.639 121.223 0.047 0.000 2.404 133 L HA 0.322 4.698 4.340 0.059 0.000 0.277 133 L C 0.290 177.206 176.870 0.077 0.000 1.184 133 L CA -0.157 54.721 54.840 0.063 0.000 1.013 133 L CB -0.333 41.767 42.059 0.070 0.000 1.318 133 L HN 0.243 nan 8.230 nan 0.000 0.435 134 E N 5.763 126.005 120.200 0.070 0.000 2.729 134 E HA -0.020 4.365 4.350 0.059 0.000 0.246 134 E C -2.032 174.627 176.600 0.097 0.000 0.984 134 E CA -1.199 55.245 56.400 0.073 0.000 0.951 134 E CB 0.471 30.200 29.700 0.049 0.000 0.914 134 E HN 0.445 nan 8.360 nan 0.000 0.509 135 P HA -0.066 nan 4.420 nan 0.000 0.271 135 P C 0.042 177.427 177.300 0.141 0.000 1.233 135 P CA -0.123 63.064 63.100 0.145 0.000 0.789 135 P CB 0.375 32.149 31.700 0.123 0.000 0.951 136 F N 1.421 121.381 119.950 0.018 0.000 2.069 136 F HA -0.215 4.346 4.527 0.058 0.000 0.298 136 F C 2.056 177.815 175.800 -0.069 0.000 1.113 136 F CA 1.428 59.381 58.000 -0.079 0.000 1.214 136 F CB -0.773 38.048 39.000 -0.299 0.000 0.978 136 F HN 0.196 nan 8.300 nan 0.000 0.474 137 F N 1.641 121.536 119.950 -0.092 0.000 2.161 137 F HA -0.229 4.334 4.527 0.060 0.000 0.300 137 F C 1.957 177.630 175.800 -0.212 0.000 1.089 137 F CA 2.268 60.149 58.000 -0.199 0.000 1.282 137 F CB -0.760 38.211 39.000 -0.049 0.000 1.010 137 F HN 0.047 nan 8.300 nan 0.000 0.485 138 D N -0.922 119.472 120.400 -0.009 0.000 2.144 138 D HA -0.165 4.510 4.640 0.059 0.000 0.199 138 D C 2.403 178.601 176.300 -0.170 0.000 0.984 138 D CA 1.637 55.621 54.000 -0.028 0.000 0.834 138 D CB -0.233 40.598 40.800 0.052 0.000 0.955 138 D HN 0.200 nan 8.370 nan 0.000 0.465 139 S N 0.180 115.723 115.700 -0.262 0.000 2.345 139 S HA -0.095 4.410 4.470 0.059 0.000 0.219 139 S C 1.868 176.231 174.600 -0.395 0.000 1.031 139 S CA 0.323 58.356 58.200 -0.280 0.000 0.984 139 S CB -0.436 62.602 63.200 -0.271 0.000 0.874 139 S HN 0.223 nan 8.310 nan 0.000 0.451 140 L N 2.094 122.909 121.223 -0.679 0.000 2.137 140 L HA -0.136 4.240 4.340 0.059 0.000 0.213 140 L C 2.013 178.605 176.870 -0.462 0.000 1.085 140 L CA 1.605 56.049 54.840 -0.659 0.000 0.760 140 L CB -0.498 40.995 42.059 -0.944 0.000 0.893 140 L HN 0.137 nan 8.230 nan 0.000 0.434 141 V N -0.612 119.028 119.914 -0.458 0.000 2.346 141 V HA -0.206 3.950 4.120 0.059 0.000 0.244 141 V C 2.503 178.513 176.094 -0.140 0.000 1.037 141 V CA 1.994 64.123 62.300 -0.285 0.000 1.029 141 V CB -0.539 31.151 31.823 -0.221 0.000 0.663 141 V HN 0.436 nan 8.190 nan 0.000 0.454 142 K N -0.286 120.040 120.400 -0.124 0.000 2.211 142 K HA -0.151 4.205 4.320 0.059 0.000 0.203 142 K C 2.122 178.682 176.600 -0.067 0.000 1.050 142 K CA 1.185 57.433 56.287 -0.064 0.000 0.945 142 K CB -0.087 32.381 32.500 -0.053 0.000 0.732 142 K HN 0.529 nan 8.250 nan 0.000 0.451 143 Q N -0.064 119.667 119.800 -0.115 0.000 2.376 143 Q HA -0.012 4.363 4.340 0.059 0.000 0.206 143 Q C 0.936 176.854 176.000 -0.136 0.000 0.921 143 Q CA 0.834 56.569 55.803 -0.114 0.000 0.911 143 Q CB 0.702 29.363 28.738 -0.129 0.000 1.032 143 Q HN 0.332 nan 8.270 nan 0.000 0.510 144 T N -3.631 110.841 114.554 -0.137 0.000 2.768 144 T HA 0.260 4.645 4.350 0.059 0.000 0.268 144 T C 0.023 174.701 174.700 -0.037 0.000 0.969 144 T CA -0.716 61.292 62.100 -0.154 0.000 1.008 144 T CB 0.773 69.567 68.868 -0.123 0.000 1.371 144 T HN 0.114 nan 8.240 nan 0.000 0.587 145 H N -0.913 118.136 119.070 -0.036 0.000 2.472 145 H HA 0.488 5.079 4.556 0.059 0.000 0.287 145 H C -0.417 174.910 175.328 -0.003 0.000 1.112 145 H CA -0.633 55.406 56.048 -0.016 0.000 1.021 145 H CB 0.463 30.224 29.762 -0.001 0.000 1.635 145 H HN 0.178 nan 8.280 nan 0.000 0.559 146 V N 2.946 122.907 119.914 0.078 0.000 2.488 146 V HA 0.085 4.240 4.120 0.059 0.000 0.277 146 V C -1.771 174.356 176.094 0.054 0.000 1.046 146 V CA -1.705 60.626 62.300 0.053 0.000 0.986 146 V CB 0.833 32.641 31.823 -0.025 0.000 0.989 146 V HN 0.251 nan 8.190 nan 0.000 0.475 147 P HA -0.029 nan 4.420 nan 0.000 0.267 147 P C -0.056 177.336 177.300 0.153 0.000 1.195 147 P CA -0.033 63.132 63.100 0.109 0.000 0.773 147 P CB 0.282 32.054 31.700 0.121 0.000 0.837 148 N N 2.765 121.565 118.700 0.167 0.000 2.819 148 N HA 0.230 5.005 4.740 0.059 0.000 0.284 148 N C -0.891 174.813 175.510 0.324 0.000 1.196 148 N CA 0.303 53.521 53.050 0.280 0.000 1.114 148 N CB -1.176 37.439 38.487 0.214 0.000 1.437 148 N HN 0.350 nan 8.380 nan 0.000 0.518 149 L N 1.901 123.379 121.223 0.425 0.000 2.765 149 L HA 0.454 4.829 4.340 0.059 0.000 0.254 149 L C -1.939 175.085 176.870 0.256 0.000 0.939 149 L CA -0.900 54.059 54.840 0.197 0.000 0.949 149 L CB 0.804 42.911 42.059 0.079 0.000 1.521 149 L HN 0.159 nan 8.230 nan 0.000 0.434 150 F N 1.593 121.495 119.950 -0.081 0.000 2.599 150 F HA 0.919 5.482 4.527 0.059 0.000 0.311 150 F C -0.814 174.916 175.800 -0.116 0.000 1.076 150 F CA -0.409 57.520 58.000 -0.117 0.000 0.937 150 F CB 1.826 40.662 39.000 -0.273 0.000 1.282 150 F HN 0.495 nan 8.300 nan 0.000 0.460 151 S N 2.267 117.996 115.700 0.049 0.000 2.568 151 S HA 0.890 5.395 4.470 0.059 0.000 0.293 151 S C -1.487 173.172 174.600 0.097 0.000 1.089 151 S CA -0.849 57.285 58.200 -0.109 0.000 0.945 151 S CB 1.986 65.010 63.200 -0.293 0.000 1.077 151 S HN 0.863 nan 8.310 nan 0.000 0.485 152 L N 1.454 122.693 121.223 0.027 0.000 2.438 152 L HA 0.553 4.928 4.340 0.059 0.000 0.270 152 L C -0.661 176.298 176.870 0.148 0.000 0.972 152 L CA -0.384 54.520 54.840 0.107 0.000 0.831 152 L CB 2.191 44.303 42.059 0.087 0.000 1.273 152 L HN 0.802 nan 8.230 nan 0.000 0.405 153 Q N 4.644 124.540 119.800 0.161 0.000 2.381 153 Q HA 0.528 4.904 4.340 0.059 0.000 0.263 153 Q C -1.727 174.231 176.000 -0.070 0.000 1.030 153 Q CA -0.565 55.317 55.803 0.131 0.000 0.772 153 Q CB 1.374 30.181 28.738 0.116 0.000 1.232 153 Q HN 0.620 nan 8.270 nan 0.000 0.476 154 L N 3.575 124.699 121.223 -0.166 0.000 2.275 154 L HA 0.514 4.889 4.340 0.059 0.000 0.288 154 L C -0.720 176.091 176.870 -0.100 0.000 1.046 154 L CA -0.860 53.724 54.840 -0.427 0.000 0.805 154 L CB 1.319 42.916 42.059 -0.770 0.000 1.193 154 L HN 0.675 nan 8.230 nan 0.000 0.426 155 c N 3.015 121.643 118.600 0.046 0.000 2.298 155 c HA 0.571 5.176 4.570 0.059 0.000 0.323 155 c C 1.351 175.559 174.090 0.197 0.000 1.284 155 c CA -0.815 55.582 56.329 0.113 0.000 1.577 155 c CB 0.379 42.931 42.510 0.070 0.000 2.249 155 c HN 1.027 nan 8.230 nan 0.000 0.497 156 G N 2.264 111.150 108.800 0.143 0.000 2.751 156 G HA2 0.612 4.607 3.960 0.059 0.000 0.142 156 G HA3 0.612 4.607 3.960 0.059 0.000 0.142 156 G C 0.042 174.975 174.900 0.055 0.000 1.783 156 G CA 0.767 45.936 45.100 0.115 0.000 1.018 156 G HN 1.453 nan 8.290 nan 0.000 0.474 157 A N -4.149 118.690 122.820 0.032 0.000 2.351 157 A HA 0.695 5.051 4.320 0.059 0.000 0.296 157 A C -0.292 177.313 177.584 0.036 0.000 1.028 157 A CA 0.402 52.447 52.037 0.014 0.000 0.575 157 A CB 0.165 19.167 19.000 0.004 0.000 1.461 157 A HN 2.184 nan 8.150 nan 0.000 0.589 169 S N 1.469 117.147 115.700 -0.037 0.000 2.520 169 S HA 0.546 5.051 4.470 0.059 0.000 0.324 169 S C 0.429 174.992 174.600 -0.062 0.000 1.069 169 S CA 0.098 58.269 58.200 -0.050 0.000 1.121 169 S CB 0.239 63.420 63.200 -0.032 0.000 0.971 169 S HN 1.373 nan 8.310 nan 0.000 0.463 170 V N 3.400 123.249 119.914 -0.107 0.000 3.376 170 V HA 0.933 5.088 4.120 0.059 0.000 0.303 170 V C 0.895 176.966 176.094 -0.038 0.000 1.100 170 V CA 0.156 62.406 62.300 -0.084 0.000 1.126 170 V CB 0.327 32.007 31.823 -0.239 0.000 1.085 170 V HN 0.872 nan 8.190 nan 0.000 0.480 171 G N -0.975 107.885 108.800 0.100 0.000 2.721 171 G HA2 0.894 4.889 3.960 0.059 0.000 0.296 171 G HA3 0.894 4.889 3.960 0.059 0.000 0.296 171 G C -0.436 174.561 174.900 0.161 0.000 1.383 171 G CA -0.150 45.006 45.100 0.094 0.000 0.788 171 G HN 1.861 nan 8.290 nan 0.000 0.500 172 G N -1.452 107.382 108.800 0.057 0.000 2.343 172 G HA2 0.627 4.623 3.960 0.059 0.000 0.289 172 G HA3 0.627 4.623 3.960 0.059 0.000 0.289 172 G C -0.824 174.068 174.900 -0.015 0.000 1.295 172 G CA 0.673 45.771 45.100 -0.003 0.000 0.869 172 G HN 2.031 nan 8.290 nan 0.000 0.522 173 S N -1.455 114.235 115.700 -0.016 0.000 2.540 173 S HA 0.718 5.223 4.470 0.059 0.000 0.275 173 S C -0.595 174.028 174.600 0.038 0.000 1.123 173 S CA -0.499 57.709 58.200 0.013 0.000 0.907 173 S CB 1.976 65.193 63.200 0.027 0.000 1.081 173 S HN 1.284 nan 8.310 nan 0.000 0.476 174 M N 4.186 123.808 119.600 0.038 0.000 2.044 174 M HA 0.457 4.972 4.480 0.059 0.000 0.333 174 M C -1.608 174.734 176.300 0.070 0.000 1.004 174 M CA -0.857 54.473 55.300 0.049 0.000 0.954 174 M CB 0.277 32.871 32.600 -0.009 0.000 1.468 174 M HN 0.632 nan 8.290 nan 0.000 0.414 175 I N 6.788 127.410 120.570 0.087 0.000 2.322 175 I HA 0.237 4.442 4.170 0.059 0.000 0.292 175 I C -0.073 176.044 176.117 -0.000 0.000 1.060 175 I CA -0.232 61.062 61.300 -0.010 0.000 1.309 175 I CB 0.162 38.114 38.000 -0.080 0.000 1.415 175 I HN 0.721 nan 8.210 nan 0.000 0.492 176 I N 5.524 126.109 120.570 0.025 0.000 2.312 176 I HA 0.338 4.544 4.170 0.059 0.000 0.291 176 I C 1.185 177.351 176.117 0.083 0.000 1.031 176 I CA 0.036 61.426 61.300 0.149 0.000 1.293 176 I CB 1.092 39.200 38.000 0.182 0.000 1.403 176 I HN 0.858 nan 8.210 nan 0.000 0.484 177 G N 4.049 112.950 108.800 0.168 0.000 2.157 177 G HA2 -0.105 3.890 3.960 0.059 0.000 0.248 177 G HA3 -0.105 3.890 3.960 0.059 0.000 0.248 177 G C 0.213 175.121 174.900 0.012 0.000 0.979 177 G CA -0.182 44.992 45.100 0.124 0.000 0.650 177 G HN 1.142 nan 8.290 nan 0.000 0.529 178 G N -1.286 107.391 108.800 -0.204 0.000 2.489 178 G HA2 0.606 4.601 3.960 0.059 0.000 0.305 178 G HA3 0.606 4.601 3.960 0.059 0.000 0.305 178 G C -1.512 173.237 174.900 -0.251 0.000 1.311 178 G CA -0.515 44.440 45.100 -0.242 0.000 0.813 178 G HN 0.738 nan 8.290 nan 0.000 0.480 179 I N 1.387 121.999 120.570 0.069 0.000 2.410 179 I HA 0.256 4.461 4.170 0.059 0.000 0.286 179 I C -1.063 175.370 176.117 0.527 0.000 1.009 179 I CA -0.599 60.870 61.300 0.282 0.000 1.111 179 I CB 1.965 40.144 38.000 0.298 0.000 1.262 179 I HN 0.357 nan 8.210 nan 0.000 0.443 180 D N 5.270 125.956 120.400 0.476 0.000 2.316 180 D HA 0.057 4.732 4.640 0.059 0.000 0.245 180 D C 0.879 177.352 176.300 0.288 0.000 1.171 180 D CA -0.007 54.245 54.000 0.420 0.000 0.856 180 D CB 0.869 41.819 40.800 0.250 0.000 1.090 180 D HN 0.506 nan 8.370 nan 0.000 0.476 181 H N 1.503 120.667 119.070 0.157 0.000 2.521 181 H HA -0.088 4.505 4.556 0.061 0.000 0.286 181 H C 2.003 177.198 175.328 -0.221 0.000 1.034 181 H CA 1.360 57.365 56.048 -0.072 0.000 1.278 181 H CB 0.500 30.215 29.762 -0.079 0.000 1.386 181 H HN 0.291 nan 8.280 nan 0.000 0.567 182 S N -0.560 115.131 115.700 -0.016 0.000 2.461 182 S HA -0.015 4.491 4.470 0.059 0.000 0.228 182 S C 1.740 176.261 174.600 -0.132 0.000 1.005 182 S CA 0.331 58.489 58.200 -0.069 0.000 0.942 182 S CB -0.097 63.093 63.200 -0.017 0.000 0.776 182 S HN 0.450 nan 8.310 nan 0.000 0.514 183 L N 0.859 121.955 121.223 -0.212 0.000 2.610 183 L HA 0.210 4.586 4.340 0.059 0.000 0.232 183 L C 0.515 177.278 176.870 -0.178 0.000 1.149 183 L CA -0.004 54.637 54.840 -0.332 0.000 0.872 183 L CB -0.583 40.992 42.059 -0.806 0.000 0.992 183 L HN 0.577 nan 8.230 nan 0.000 0.447 184 Y N -2.277 117.867 120.300 -0.261 0.000 2.689 184 Y HA 0.690 5.273 4.550 0.054 0.000 0.333 184 Y C -0.462 175.388 175.900 -0.083 0.000 1.190 184 Y CA -1.475 56.557 58.100 -0.114 0.000 1.063 184 Y CB 1.016 39.471 38.460 -0.008 0.000 1.294 184 Y HN -0.114 nan 8.280 nan 0.000 0.466 185 T N -1.146 113.485 114.554 0.129 0.000 2.901 185 T HA 0.779 5.165 4.350 0.059 0.000 0.293 185 T C 0.328 175.119 174.700 0.152 0.000 1.084 185 T CA -0.326 61.781 62.100 0.013 0.000 1.008 185 T CB 1.106 69.989 68.868 0.025 0.000 1.170 185 T HN 2.323 nan 8.240 nan 0.000 0.509 186 G N 1.457 110.305 108.800 0.080 0.000 2.562 186 G HA2 -0.017 3.979 3.960 0.059 0.000 0.250 186 G HA3 -0.017 3.979 3.960 0.059 0.000 0.250 186 G C -0.219 174.786 174.900 0.175 0.000 1.269 186 G CA -0.161 45.013 45.100 0.124 0.000 0.919 186 G HN 1.310 nan 8.290 nan 0.000 0.574 187 S N -0.900 114.891 115.700 0.153 0.000 2.664 187 S HA 0.746 5.252 4.470 0.059 0.000 0.304 187 S C 0.019 174.581 174.600 -0.065 0.000 1.099 187 S CA -0.631 57.600 58.200 0.052 0.000 1.003 187 S CB 1.691 64.832 63.200 -0.099 0.000 1.092 187 S HN 0.674 nan 8.310 nan 0.000 0.525 188 L N 1.590 122.664 121.223 -0.248 0.000 2.275 188 L HA 0.443 4.818 4.340 0.059 0.000 0.288 188 L C -1.344 175.148 176.870 -0.630 0.000 1.046 188 L CA -0.322 54.258 54.840 -0.434 0.000 0.805 188 L CB 0.735 42.519 42.059 -0.458 0.000 1.193 188 L HN 0.641 nan 8.230 nan 0.000 0.426 189 W N 2.564 123.469 121.300 -0.659 0.000 2.573 189 W HA 0.465 5.166 4.660 0.069 0.000 0.326 189 W C -0.681 175.264 176.519 -0.956 0.000 1.049 189 W CA -0.230 56.570 57.345 -0.908 0.000 1.220 189 W CB 1.161 29.592 29.460 -1.714 0.000 1.373 189 W HN 0.208 nan 8.180 nan 0.000 0.507 190 Y N 1.324 121.495 120.300 -0.215 0.000 2.409 190 Y HA 0.536 5.123 4.550 0.062 0.000 0.339 190 Y C 0.508 176.676 175.900 0.446 0.000 1.033 190 Y CA -0.829 57.309 58.100 0.063 0.000 1.094 190 Y CB 2.189 40.644 38.460 -0.008 0.000 1.210 190 Y HN 0.160 nan 8.280 nan 0.000 0.456 191 T N 4.651 119.545 114.554 0.566 0.000 2.863 191 T HA 0.528 4.913 4.350 0.059 0.000 0.285 191 T C -2.833 172.035 174.700 0.280 0.000 1.009 191 T CA -2.590 59.767 62.100 0.427 0.000 0.989 191 T CB 1.106 70.146 68.868 0.286 0.000 1.004 191 T HN 0.250 nan 8.240 nan 0.000 0.455 192 P HA 0.300 nan 4.420 nan 0.000 0.270 192 P C -0.614 176.789 177.300 0.171 0.000 1.223 192 P CA -0.249 62.951 63.100 0.168 0.000 0.785 192 P CB 0.427 32.206 31.700 0.131 0.000 0.923 193 I N 2.536 123.210 120.570 0.173 0.000 2.297 193 I HA 0.205 4.410 4.170 0.059 0.000 0.291 193 I C 1.889 178.108 176.117 0.170 0.000 1.033 193 I CA -0.256 61.172 61.300 0.212 0.000 1.253 193 I CB 0.729 38.886 38.000 0.261 0.000 1.396 193 I HN 0.412 nan 8.210 nan 0.000 0.476 194 R N 5.058 125.667 120.500 0.183 0.000 2.080 194 R HA -0.014 4.362 4.340 0.059 0.000 0.236 194 R C 0.805 177.180 176.300 0.126 0.000 1.137 194 R CA 1.460 57.652 56.100 0.153 0.000 0.943 194 R CB 0.312 30.720 30.300 0.180 0.000 0.846 194 R HN 0.513 nan 8.270 nan 0.000 0.431 195 R N 0.260 120.876 120.500 0.193 0.000 2.651 195 R HA 0.145 4.520 4.340 0.059 0.000 0.278 195 R C -1.473 174.931 176.300 0.173 0.000 1.010 195 R CA -0.445 55.720 56.100 0.108 0.000 0.896 195 R CB 1.911 32.195 30.300 -0.026 0.000 1.211 195 R HN 0.123 nan 8.270 nan 0.000 0.456 196 E N 4.272 124.405 120.200 -0.112 0.000 1.861 196 E HA 0.084 4.469 4.350 0.059 0.000 0.263 196 E C -0.013 176.459 176.600 -0.214 0.000 1.137 196 E CA 0.013 56.074 56.400 -0.564 0.000 0.944 196 E CB 0.341 29.396 29.700 -1.075 0.000 1.092 196 E HN 0.485 nan 8.360 nan 0.000 0.420 197 W N 2.288 123.482 121.300 -0.176 0.000 5.120 197 W HA 0.170 4.866 4.660 0.059 0.000 0.169 197 W C -0.462 176.042 176.519 -0.025 0.000 3.038 197 W CA -0.142 57.170 57.345 -0.054 0.000 1.923 197 W CB -0.224 29.209 29.460 -0.045 0.000 1.318 197 W HN 0.106 nan 8.180 nan 0.000 0.926 198 Y N 0.305 120.318 120.300 -0.478 0.000 2.518 198 Y HA 0.416 5.002 4.550 0.059 0.000 0.332 198 Y C -0.255 175.513 175.900 -0.220 0.000 1.276 198 Y CA -0.717 57.110 58.100 -0.455 0.000 1.418 198 Y CB 0.347 38.362 38.460 -0.742 0.000 1.527 198 Y HN -0.191 nan 8.280 nan 0.000 0.549 199 Y N 0.972 121.441 120.300 0.282 0.000 2.724 199 Y HA 0.138 4.724 4.550 0.060 0.000 0.332 199 Y C 0.211 176.239 175.900 0.213 0.000 1.276 199 Y CA -0.391 57.897 58.100 0.313 0.000 1.597 199 Y CB -0.102 38.575 38.460 0.361 0.000 1.584 199 Y HN 0.382 nan 8.280 nan 0.000 0.478 200 E N 2.513 122.893 120.200 0.301 0.000 2.316 200 E HA 0.390 4.775 4.350 0.059 0.000 0.275 200 E C -0.554 176.191 176.600 0.243 0.000 1.029 200 E CA -0.440 56.114 56.400 0.257 0.000 0.871 200 E CB 0.762 30.696 29.700 0.390 0.000 1.022 200 E HN 0.417 nan 8.360 nan 0.000 0.418 201 V N 1.627 121.648 119.914 0.178 0.000 3.139 201 V HA 0.666 4.822 4.120 0.059 0.000 0.310 201 V C -0.398 175.755 176.094 0.099 0.000 1.260 201 V CA -0.996 61.385 62.300 0.135 0.000 1.064 201 V CB 1.522 33.407 31.823 0.104 0.000 1.160 201 V HN 0.616 nan 8.190 nan 0.000 0.470 202 I N 1.125 121.726 120.570 0.052 0.000 2.500 202 I HA 0.465 4.670 4.170 0.059 0.000 0.286 202 I C -0.847 175.257 176.117 -0.022 0.000 1.063 202 I CA -0.296 61.030 61.300 0.043 0.000 1.062 202 I CB 1.852 39.891 38.000 0.066 0.000 1.223 202 I HN 0.490 nan 8.210 nan 0.000 0.435 203 I N 6.480 127.040 120.570 -0.017 0.000 2.441 203 I HA 0.113 4.318 4.170 0.059 0.000 0.287 203 I C 1.164 177.271 176.117 -0.017 0.000 1.049 203 I CA -0.242 61.007 61.300 -0.085 0.000 1.381 203 I CB 1.395 39.331 38.000 -0.107 0.000 1.409 203 I HN 0.495 nan 8.210 nan 0.000 0.523 204 V N 2.741 122.613 119.914 -0.071 0.000 3.528 204 V HA 0.432 4.587 4.120 0.059 0.000 0.294 204 V C 0.381 176.436 176.094 -0.066 0.000 1.404 204 V CA -0.123 62.171 62.300 -0.009 0.000 1.065 204 V CB -0.206 31.600 31.823 -0.029 0.000 0.904 204 V HN 0.915 nan 8.190 nan 0.000 0.435 205 R N -0.354 119.994 120.500 -0.254 0.000 2.858 205 R HA 0.600 4.975 4.340 0.059 0.000 0.252 205 R C -2.564 173.448 176.300 -0.480 0.000 1.063 205 R CA -0.338 55.532 56.100 -0.383 0.000 0.955 205 R CB 2.261 32.199 30.300 -0.603 0.000 1.259 205 R HN 0.038 nan 8.270 nan 0.000 0.477 206 V N 2.871 122.470 119.914 -0.525 0.000 2.735 206 V HA 0.549 4.704 4.120 0.059 0.000 0.310 206 V C -0.600 175.400 176.094 -0.157 0.000 1.061 206 V CA -0.670 61.409 62.300 -0.369 0.000 0.913 206 V CB 2.061 33.568 31.823 -0.526 0.000 1.005 206 V HN 0.777 nan 8.190 nan 0.000 0.428 207 E N 3.671 123.835 120.200 -0.061 0.000 2.317 207 E HA 0.605 4.990 4.350 0.059 0.000 0.270 207 E C -1.597 175.010 176.600 0.012 0.000 0.885 207 E CA -0.820 55.571 56.400 -0.015 0.000 0.760 207 E CB 2.701 32.419 29.700 0.031 0.000 1.227 207 E HN 0.354 nan 8.360 nan 0.000 0.434 208 I N 2.986 123.568 120.570 0.021 0.000 2.410 208 I HA 0.194 4.399 4.170 0.059 0.000 0.286 208 I C -0.122 176.029 176.117 0.057 0.000 1.009 208 I CA -0.690 60.639 61.300 0.048 0.000 1.111 208 I CB 0.959 38.978 38.000 0.032 0.000 1.262 208 I HN 0.600 nan 8.210 nan 0.000 0.443 209 N N 5.046 123.796 118.700 0.084 0.000 2.716 209 N HA -0.226 4.549 4.740 0.059 0.000 0.250 209 N C 1.211 176.752 175.510 0.052 0.000 1.033 209 N CA 1.438 54.535 53.050 0.078 0.000 0.727 209 N CB -0.639 37.897 38.487 0.080 0.000 0.950 209 N HN 1.128 nan 8.380 nan 0.000 0.541 210 G N -1.214 107.614 108.800 0.046 0.000 2.253 210 G HA2 -0.380 3.615 3.960 0.059 0.000 0.251 210 G HA3 -0.380 3.615 3.960 0.059 0.000 0.251 210 G C -0.034 174.874 174.900 0.012 0.000 0.998 210 G CA 0.581 45.701 45.100 0.034 0.000 0.621 210 G HN 0.711 nan 8.290 nan 0.000 0.524 211 Q N 1.347 121.153 119.800 0.010 0.000 2.314 211 Q HA 0.448 4.823 4.340 0.059 0.000 0.257 211 Q C -0.114 175.874 176.000 -0.019 0.000 0.975 211 Q CA -0.576 55.224 55.803 -0.006 0.000 0.933 211 Q CB 0.537 29.274 28.738 -0.002 0.000 1.195 211 Q HN 0.259 nan 8.270 nan 0.000 0.426 212 D N 3.240 123.617 120.400 -0.039 0.000 2.478 212 D HA -0.117 4.558 4.640 0.059 0.000 0.234 212 D C 0.499 176.789 176.300 -0.017 0.000 1.154 212 D CA 0.146 54.114 54.000 -0.053 0.000 0.874 212 D CB 0.977 41.735 40.800 -0.069 0.000 1.198 212 D HN 0.623 nan 8.370 nan 0.000 0.455 213 L N 3.212 124.443 121.223 0.014 0.000 2.270 213 L HA 0.095 4.471 4.340 0.059 0.000 0.210 213 L C 1.024 177.928 176.870 0.056 0.000 1.104 213 L CA 0.887 55.762 54.840 0.057 0.000 0.804 213 L CB -0.671 41.474 42.059 0.145 0.000 0.937 213 L HN 0.696 nan 8.230 nan 0.000 0.450 214 K N 0.523 120.959 120.400 0.059 0.000 3.939 214 K HA -0.203 4.153 4.320 0.059 0.000 0.281 214 K C -0.792 175.802 176.600 -0.010 0.000 0.981 214 K CA 0.497 56.794 56.287 0.017 0.000 0.833 214 K CB -0.895 31.597 32.500 -0.013 0.000 1.501 214 K HN 0.295 nan 8.250 nan 0.000 0.445 215 M N 0.572 120.154 119.600 -0.031 0.000 2.619 215 M HA 0.210 4.725 4.480 0.059 0.000 0.297 215 M C -0.246 175.896 176.300 -0.263 0.000 1.229 215 M CA -1.112 54.071 55.300 -0.194 0.000 0.860 215 M CB 1.426 33.810 32.600 -0.360 0.000 1.741 215 M HN 0.133 nan 8.290 nan 0.000 0.462 216 D N 1.074 121.329 120.400 -0.242 0.000 2.525 216 D HA -0.014 4.661 4.640 0.059 0.000 0.235 216 D C 0.969 177.078 176.300 -0.318 0.000 1.137 216 D CA -0.124 53.762 54.000 -0.191 0.000 0.868 216 D CB 1.017 41.728 40.800 -0.148 0.000 1.180 216 D HN 0.810 nan 8.370 nan 0.000 0.465 217 c N 3.029 121.544 118.600 -0.143 0.000 2.511 217 c HA 0.168 4.773 4.570 0.059 0.000 0.277 217 c C 1.907 175.989 174.090 -0.013 0.000 1.451 217 c CA -0.432 55.886 56.329 -0.018 0.000 1.735 217 c CB -0.884 41.728 42.510 0.170 0.000 1.704 217 c HN 0.558 nan 8.230 nan 0.000 0.571 218 K N 0.630 120.991 120.400 -0.065 0.000 2.228 218 K HA -0.021 4.335 4.320 0.059 0.000 0.202 218 K C 2.093 178.693 176.600 -0.000 0.000 1.051 218 K CA 0.843 57.143 56.287 0.022 0.000 0.960 218 K CB -0.062 32.456 32.500 0.030 0.000 0.743 218 K HN 0.375 nan 8.250 nan 0.000 0.458 219 E N -0.003 120.094 120.200 -0.173 0.000 2.268 219 E HA -0.128 4.257 4.350 0.059 0.000 0.195 219 E C 1.479 178.053 176.600 -0.044 0.000 0.995 219 E CA 1.082 57.383 56.400 -0.165 0.000 0.836 219 E CB -0.027 29.491 29.700 -0.303 0.000 0.763 219 E HN 0.480 nan 8.360 nan 0.000 0.491 220 Y N 0.339 120.668 120.300 0.048 0.000 2.373 220 Y HA -0.017 4.572 4.550 0.065 0.000 0.293 220 Y C 1.438 177.366 175.900 0.047 0.000 1.129 220 Y CA 0.448 58.569 58.100 0.035 0.000 1.226 220 Y CB 0.299 38.763 38.460 0.006 0.000 1.000 220 Y HN 0.008 nan 8.280 nan 0.000 0.549 221 N N -0.842 117.985 118.700 0.213 0.000 2.282 221 N HA -0.043 4.733 4.740 0.059 0.000 0.240 221 N C -0.759 174.830 175.510 0.131 0.000 1.182 221 N CA -0.142 53.003 53.050 0.158 0.000 0.874 221 N CB 0.065 38.656 38.487 0.173 0.000 1.126 221 N HN 0.171 nan 8.380 nan 0.000 0.516 222 Y N 3.203 123.478 120.300 -0.041 0.000 2.802 222 Y HA -0.048 4.536 4.550 0.058 0.000 0.351 222 Y C 1.044 176.772 175.900 -0.285 0.000 1.237 222 Y CA 0.522 58.505 58.100 -0.195 0.000 1.599 222 Y CB -0.344 38.018 38.460 -0.163 0.000 1.214 222 Y HN 0.205 nan 8.280 nan 0.000 0.520 223 D N 2.048 121.920 120.400 -0.881 0.000 3.188 223 D HA -0.196 4.480 4.640 0.059 0.000 0.235 223 D C -0.827 175.395 176.300 -0.130 0.000 0.891 223 D CA 1.911 55.446 54.000 -0.775 0.000 2.051 223 D CB -1.099 39.290 40.800 -0.685 0.000 1.262 223 D HN 0.716 nan 8.370 nan 0.000 0.592 224 K N -1.112 119.233 120.400 -0.093 0.000 2.772 224 K HA 0.660 5.015 4.320 0.059 0.000 0.292 224 K C -1.632 174.961 176.600 -0.012 0.000 1.049 224 K CA -0.801 55.517 56.287 0.051 0.000 0.846 224 K CB 1.080 33.648 32.500 0.113 0.000 1.514 224 K HN 0.049 nan 8.250 nan 0.000 0.373 225 S N 0.733 116.449 115.700 0.027 0.000 2.594 225 S HA 0.689 5.194 4.470 0.059 0.000 0.296 225 S C -0.781 173.821 174.600 0.004 0.000 1.124 225 S CA -0.849 57.355 58.200 0.007 0.000 1.011 225 S CB 0.627 63.852 63.200 0.041 0.000 1.016 225 S HN 0.551 nan 8.310 nan 0.000 0.485 226 I N -0.355 120.199 120.570 -0.027 0.000 2.865 226 I HA 0.762 4.967 4.170 0.059 0.000 0.302 226 I C -1.209 174.968 176.117 0.099 0.000 1.140 226 I CA -1.259 60.053 61.300 0.021 0.000 1.021 226 I CB 1.912 39.836 38.000 -0.126 0.000 1.233 226 I HN 0.239 nan 8.210 nan 0.000 0.427 227 V N 3.065 123.105 119.914 0.211 0.000 2.364 227 V HA 0.371 4.526 4.120 0.059 0.000 0.272 227 V C -0.797 175.465 176.094 0.280 0.000 1.036 227 V CA 0.141 62.584 62.300 0.238 0.000 0.880 227 V CB 0.763 32.730 31.823 0.240 0.000 0.991 227 V HN 0.790 nan 8.190 nan 0.000 0.460 228 D N 3.181 123.699 120.400 0.196 0.000 2.402 228 D HA 0.211 4.887 4.640 0.059 0.000 0.252 228 D C 1.031 177.408 176.300 0.128 0.000 1.294 228 D CA -0.147 53.954 54.000 0.170 0.000 0.948 228 D CB 1.834 42.708 40.800 0.123 0.000 1.202 228 D HN 0.443 nan 8.370 nan 0.000 0.561 229 S N 1.445 117.209 115.700 0.107 0.000 2.595 229 S HA 0.027 4.533 4.470 0.059 0.000 0.235 229 S C 1.769 176.407 174.600 0.063 0.000 0.974 229 S CA 0.476 58.721 58.200 0.074 0.000 0.942 229 S CB 0.025 63.230 63.200 0.007 0.000 0.766 229 S HN 0.432 nan 8.310 nan 0.000 0.536 230 G N 0.248 109.077 108.800 0.049 0.000 2.985 230 G HA2 0.260 4.255 3.960 0.059 0.000 0.209 230 G HA3 0.260 4.255 3.960 0.059 0.000 0.209 230 G C 0.153 175.071 174.900 0.029 0.000 1.165 230 G CA 0.026 45.135 45.100 0.015 0.000 0.776 230 G HN 0.484 nan 8.290 nan 0.000 0.541 231 T N 0.092 114.680 114.554 0.056 0.000 2.807 231 T HA 0.382 4.767 4.350 0.059 0.000 0.279 231 T C 1.256 175.994 174.700 0.063 0.000 0.993 231 T CA -0.392 61.738 62.100 0.050 0.000 0.970 231 T CB 1.998 70.891 68.868 0.041 0.000 0.950 231 T HN -0.029 nan 8.240 nan 0.000 0.441 232 T N 3.055 117.640 114.554 0.051 0.000 2.732 232 T HA -0.020 4.366 4.350 0.059 0.000 0.261 232 T C 1.136 175.867 174.700 0.051 0.000 1.040 232 T CA 0.918 63.053 62.100 0.059 0.000 1.145 232 T CB -0.095 68.795 68.868 0.038 0.000 0.866 232 T HN 0.427 nan 8.240 nan 0.000 0.427 233 N N 1.204 119.916 118.700 0.021 0.000 2.364 233 N HA 0.230 5.005 4.740 0.059 0.000 0.264 233 N C -0.560 174.953 175.510 0.006 0.000 1.263 233 N CA -0.593 52.456 53.050 -0.002 0.000 0.959 233 N CB 0.210 38.669 38.487 -0.048 0.000 1.204 233 N HN 0.075 nan 8.380 nan 0.000 0.550 234 L N 1.670 122.884 121.223 -0.015 0.000 2.407 234 L HA 0.306 4.681 4.340 0.059 0.000 0.261 234 L C -0.414 176.445 176.870 -0.019 0.000 1.108 234 L CA -0.300 54.541 54.840 0.002 0.000 0.995 234 L CB -0.633 41.431 42.059 0.009 0.000 1.349 234 L HN 0.363 nan 8.230 nan 0.000 0.423 235 R N 3.958 124.444 120.500 -0.024 0.000 2.491 235 R HA 0.516 4.891 4.340 0.059 0.000 0.283 235 R C -0.910 175.386 176.300 -0.006 0.000 1.072 235 R CA -0.113 55.959 56.100 -0.046 0.000 1.048 235 R CB 0.976 31.240 30.300 -0.059 0.000 0.983 235 R HN 0.534 nan 8.270 nan 0.000 0.450 236 L N 4.384 125.618 121.223 0.018 0.000 2.401 236 L HA 0.457 4.833 4.340 0.059 0.000 0.266 236 L C -2.300 174.627 176.870 0.096 0.000 0.991 236 L CA -2.688 52.209 54.840 0.095 0.000 0.818 236 L CB 2.378 44.558 42.059 0.202 0.000 1.321 236 L HN 0.325 nan 8.230 nan 0.000 0.413 237 P HA -0.063 nan 4.420 nan 0.000 0.267 237 P C 0.268 177.662 177.300 0.157 0.000 1.195 237 P CA 0.021 63.189 63.100 0.114 0.000 0.773 237 P CB 0.625 32.419 31.700 0.157 0.000 0.837 238 K N 3.492 123.973 120.400 0.135 0.000 2.032 238 K HA -0.288 4.067 4.320 0.059 0.000 0.218 238 K C 1.787 178.494 176.600 0.178 0.000 1.054 238 K CA 2.179 58.559 56.287 0.155 0.000 0.941 238 K CB -0.314 32.253 32.500 0.112 0.000 0.720 238 K HN 0.277 nan 8.250 nan 0.000 0.449 239 K N 0.234 120.701 120.400 0.111 0.000 2.063 239 K HA -0.122 4.233 4.320 0.059 0.000 0.208 239 K C 2.010 178.654 176.600 0.074 0.000 1.048 239 K CA 1.521 57.845 56.287 0.062 0.000 0.928 239 K CB 0.040 32.536 32.500 -0.007 0.000 0.713 239 K HN 0.068 nan 8.250 nan 0.000 0.442 240 V N 0.949 120.931 119.914 0.113 0.000 2.427 240 V HA -0.205 3.950 4.120 0.059 0.000 0.248 240 V C 2.000 178.188 176.094 0.157 0.000 1.051 240 V CA 1.619 64.006 62.300 0.146 0.000 1.048 240 V CB -0.591 31.367 31.823 0.225 0.000 0.666 240 V HN 0.324 nan 8.190 nan 0.000 0.456 241 F N 1.531 121.520 119.950 0.064 0.000 2.161 241 F HA -0.170 4.392 4.527 0.059 0.000 0.300 241 F C 2.340 178.177 175.800 0.062 0.000 1.089 241 F CA 1.927 59.966 58.000 0.064 0.000 1.282 241 F CB -0.241 38.796 39.000 0.062 0.000 1.010 241 F HN 0.243 nan 8.300 nan 0.000 0.485 242 E N 0.424 120.611 120.200 -0.021 0.000 2.031 242 E HA -0.214 4.171 4.350 0.059 0.000 0.193 242 E C 2.452 178.952 176.600 -0.167 0.000 0.994 242 E CA 1.154 57.482 56.400 -0.119 0.000 0.800 242 E CB -0.612 29.099 29.700 0.018 0.000 0.752 242 E HN 0.491 nan 8.360 nan 0.000 0.447 243 A N 1.788 124.557 122.820 -0.084 0.000 1.883 243 A HA -0.141 4.215 4.320 0.059 0.000 0.217 243 A C 2.454 179.973 177.584 -0.107 0.000 1.186 243 A CA 1.898 53.891 52.037 -0.072 0.000 0.624 243 A CB -0.717 18.273 19.000 -0.016 0.000 0.822 243 A HN 0.294 nan 8.150 nan 0.000 0.444 244 A N -0.538 122.214 122.820 -0.112 0.000 1.902 244 A HA -0.016 4.339 4.320 0.059 0.000 0.217 244 A C 2.191 179.658 177.584 -0.195 0.000 1.181 244 A CA 1.915 53.883 52.037 -0.115 0.000 0.623 244 A CB -0.911 18.050 19.000 -0.064 0.000 0.818 244 A HN 0.495 nan 8.150 nan 0.000 0.443 245 V N 0.216 119.917 119.914 -0.354 0.000 2.548 245 V HA -0.222 3.933 4.120 0.059 0.000 0.249 245 V C 2.436 178.273 176.094 -0.429 0.000 1.055 245 V CA 2.183 64.232 62.300 -0.419 0.000 1.065 245 V CB -0.757 30.739 31.823 -0.545 0.000 0.681 245 V HN 0.705 nan 8.190 nan 0.000 0.462 246 K N 0.495 120.709 120.400 -0.310 0.000 2.026 246 K HA -0.212 4.143 4.320 0.059 0.000 0.208 246 K C 2.523 178.993 176.600 -0.216 0.000 1.048 246 K CA 1.872 58.009 56.287 -0.249 0.000 0.929 246 K CB -0.363 32.039 32.500 -0.163 0.000 0.713 246 K HN 0.373 nan 8.250 nan 0.000 0.439 247 S N 0.548 116.151 115.700 -0.161 0.000 2.356 247 S HA -0.098 4.407 4.470 0.059 0.000 0.223 247 S C 1.944 176.481 174.600 -0.105 0.000 1.032 247 S CA 1.346 59.482 58.200 -0.106 0.000 1.005 247 S CB -0.305 62.858 63.200 -0.062 0.000 0.867 247 S HN 0.386 nan 8.310 nan 0.000 0.449 248 I N 0.925 121.420 120.570 -0.125 0.000 2.454 248 I HA -0.157 4.048 4.170 0.059 0.000 0.254 248 I C 2.558 178.575 176.117 -0.165 0.000 1.156 248 I CA 1.118 62.382 61.300 -0.060 0.000 1.433 248 I CB -0.231 37.770 38.000 0.003 0.000 1.082 248 I HN 0.290 nan 8.210 nan 0.000 0.432 249 K N 0.783 120.936 120.400 -0.411 0.000 2.062 249 K HA -0.047 4.308 4.320 0.059 0.000 0.205 249 K C 2.327 178.819 176.600 -0.181 0.000 1.051 249 K CA 1.236 57.242 56.287 -0.469 0.000 0.941 249 K CB -0.146 31.939 32.500 -0.691 0.000 0.719 249 K HN 0.261 nan 8.250 nan 0.000 0.440 250 A N 1.567 124.296 122.820 -0.150 0.000 1.902 250 A HA -0.146 4.209 4.320 0.059 0.000 0.217 250 A C 2.340 179.896 177.584 -0.046 0.000 1.181 250 A CA 1.959 53.946 52.037 -0.085 0.000 0.623 250 A CB -0.646 18.309 19.000 -0.075 0.000 0.818 250 A HN 0.340 nan 8.150 nan 0.000 0.443 251 A N 0.050 122.853 122.820 -0.028 0.000 1.969 251 A HA -0.020 4.336 4.320 0.059 0.000 0.218 251 A C 2.195 179.782 177.584 0.004 0.000 1.169 251 A CA 1.996 54.038 52.037 0.008 0.000 0.635 251 A CB -0.660 18.370 19.000 0.050 0.000 0.810 251 A HN 0.999 nan 8.150 nan 0.000 0.445 252 S N -0.030 115.674 115.700 0.007 0.000 2.597 252 S HA 0.059 4.565 4.470 0.059 0.000 0.224 252 S C 1.402 176.000 174.600 -0.005 0.000 0.955 252 S CA 0.625 58.799 58.200 -0.044 0.000 0.933 252 S CB -0.449 62.723 63.200 -0.046 0.000 0.788 252 S HN 0.792 nan 8.310 nan 0.000 0.488 253 S N 1.302 116.995 115.700 -0.011 0.000 2.484 253 S HA -0.183 4.323 4.470 0.059 0.000 0.250 253 S C 1.530 176.100 174.600 -0.050 0.000 0.995 253 S CA 1.536 59.722 58.200 -0.023 0.000 0.967 253 S CB -1.447 61.733 63.200 -0.034 0.000 0.752 253 S HN 0.533 nan 8.310 nan 0.000 0.517 254 T N 1.768 116.285 114.554 -0.061 0.000 2.849 254 T HA -0.009 4.376 4.350 0.059 0.000 0.270 254 T C 0.468 175.107 174.700 -0.102 0.000 1.066 254 T CA 1.132 63.189 62.100 -0.072 0.000 1.130 254 T CB -0.206 68.619 68.868 -0.070 0.000 0.864 254 T HN 0.670 nan 8.240 nan 0.000 0.481 255 E N 0.610 120.723 120.200 -0.145 0.000 2.275 255 E HA 0.346 4.732 4.350 0.059 0.000 0.270 255 E C -1.014 175.295 176.600 -0.485 0.000 0.882 255 E CA -0.922 55.288 56.400 -0.316 0.000 0.758 255 E CB 1.489 30.985 29.700 -0.340 0.000 1.195 255 E HN -0.080 nan 8.360 nan 0.000 0.419 256 K N 1.939 122.047 120.400 -0.487 0.000 2.098 256 K HA 0.580 4.935 4.320 0.059 0.000 0.258 256 K C -0.675 175.570 176.600 -0.593 0.000 0.973 256 K CA -0.415 55.685 56.287 -0.311 0.000 0.898 256 K CB 0.716 33.150 32.500 -0.111 0.000 1.057 256 K HN 0.348 nan 8.250 nan 0.000 0.447 257 F N 1.223 121.282 119.950 0.182 0.000 2.588 257 F HA 0.361 4.922 4.527 0.057 0.000 0.314 257 F C -1.816 174.065 175.800 0.135 0.000 1.069 257 F CA -2.124 55.889 58.000 0.022 0.000 0.931 257 F CB 1.398 40.221 39.000 -0.295 0.000 1.260 257 F HN 0.348 nan 8.300 nan 0.000 0.465 258 P HA 0.042 nan 4.420 nan 0.000 0.268 258 P C -0.126 177.342 177.300 0.280 0.000 1.205 258 P CA 0.050 63.267 63.100 0.195 0.000 0.771 258 P CB 0.972 32.743 31.700 0.117 0.000 0.858 259 D N 2.648 123.218 120.400 0.284 0.000 2.239 259 D HA -0.135 4.540 4.640 0.059 0.000 0.202 259 D C 2.134 178.601 176.300 0.279 0.000 0.993 259 D CA 1.821 56.024 54.000 0.339 0.000 0.874 259 D CB -0.623 40.313 40.800 0.226 0.000 0.922 259 D HN 0.648 nan 8.370 nan 0.000 0.464 260 G N -0.797 108.118 108.800 0.192 0.000 2.509 260 G HA2 -0.221 3.775 3.960 0.059 0.000 0.218 260 G HA3 -0.221 3.775 3.960 0.059 0.000 0.218 260 G C 1.308 176.279 174.900 0.119 0.000 1.124 260 G CA 0.113 45.298 45.100 0.143 0.000 0.776 260 G HN 0.275 nan 8.290 nan 0.000 0.547 261 F N 0.400 120.289 119.950 -0.101 0.000 2.094 261 F HA 0.101 4.662 4.527 0.056 0.000 0.291 261 F C 2.128 177.759 175.800 -0.282 0.000 1.109 261 F CA 0.714 58.530 58.000 -0.307 0.000 1.221 261 F CB -0.448 38.160 39.000 -0.654 0.000 1.014 261 F HN 0.192 nan 8.300 nan 0.000 0.473 262 W N 0.774 122.032 121.300 -0.071 0.000 2.560 262 W HA -0.074 4.619 4.660 0.055 0.000 0.252 262 W C 1.435 178.044 176.519 0.151 0.000 1.242 262 W CA 0.307 57.530 57.345 -0.204 0.000 1.242 262 W CB -0.498 28.926 29.460 -0.060 0.000 1.136 262 W HN 0.072 nan 8.180 nan 0.000 0.625 263 L N -0.015 121.349 121.223 0.236 0.000 2.728 263 L HA 0.335 4.710 4.340 0.059 0.000 0.238 263 L C 1.968 178.912 176.870 0.122 0.000 1.143 263 L CA 0.486 55.469 54.840 0.239 0.000 0.937 263 L CB -0.277 41.900 42.059 0.195 0.000 1.225 263 L HN 0.196 nan 8.230 nan 0.000 0.507 264 G N 0.259 109.089 108.800 0.050 0.000 2.220 264 G HA2 -0.357 3.638 3.960 0.059 0.000 0.269 264 G HA3 -0.357 3.638 3.960 0.059 0.000 0.269 264 G C 0.876 175.784 174.900 0.014 0.000 0.977 264 G CA 0.898 46.002 45.100 0.006 0.000 0.634 264 G HN 0.450 nan 8.290 nan 0.000 0.539 265 E N 0.252 120.473 120.200 0.036 0.000 2.077 265 E HA -0.029 4.356 4.350 0.059 0.000 0.193 265 E C 1.455 178.082 176.600 0.045 0.000 0.989 265 E CA 1.498 57.923 56.400 0.043 0.000 0.800 265 E CB -0.045 29.690 29.700 0.058 0.000 0.746 265 E HN 0.876 nan 8.360 nan 0.000 0.452 266 Q N 0.591 120.427 119.800 0.059 0.000 2.375 266 Q HA 0.485 4.861 4.340 0.059 0.000 0.271 266 Q C -0.886 175.191 176.000 0.129 0.000 1.074 266 Q CA -1.058 54.790 55.803 0.075 0.000 0.808 266 Q CB 1.672 30.453 28.738 0.071 0.000 1.327 266 Q HN -0.037 nan 8.270 nan 0.000 0.441 267 L N -0.524 120.762 121.223 0.104 0.000 2.421 267 L HA 0.773 5.149 4.340 0.059 0.000 0.263 267 L C -0.527 176.379 176.870 0.059 0.000 1.122 267 L CA -0.710 54.216 54.840 0.143 0.000 0.804 267 L CB 0.824 42.936 42.059 0.089 0.000 1.150 267 L HN 0.476 nan 8.230 nan 0.000 0.457 268 V N 0.043 119.957 119.914 -0.002 0.000 2.667 268 V HA 0.636 4.791 4.120 0.059 0.000 0.308 268 V C -0.197 175.693 176.094 -0.340 0.000 1.048 268 V CA -0.275 61.821 62.300 -0.340 0.000 0.928 268 V CB 1.688 33.029 31.823 -0.804 0.000 1.004 268 V HN 1.096 nan 8.190 nan 0.000 0.444 269 c N 2.461 120.758 118.600 -0.506 0.000 2.848 269 c HA 0.770 5.376 4.570 0.059 0.000 0.317 269 c C -1.105 172.704 174.090 -0.468 0.000 1.260 269 c CA -0.938 55.213 56.329 -0.298 0.000 1.656 269 c CB 1.968 44.400 42.510 -0.131 0.000 2.174 269 c HN 0.875 nan 8.230 nan 0.000 0.479 270 W N 0.279 121.610 121.300 0.051 0.000 3.296 270 W HA 0.327 5.026 4.660 0.064 0.000 0.314 270 W C -0.998 175.528 176.519 0.012 0.000 1.238 270 W CA -0.482 56.874 57.345 0.018 0.000 1.193 270 W CB 1.009 30.463 29.460 -0.011 0.000 1.383 270 W HN 0.734 nan 8.180 nan 0.000 0.545 271 Q N 1.490 121.432 119.800 0.236 0.000 2.304 271 Q HA 0.216 4.591 4.340 0.059 0.000 0.315 271 Q C 0.674 176.747 176.000 0.122 0.000 1.075 271 Q CA 0.437 56.319 55.803 0.132 0.000 0.988 271 Q CB 0.393 29.190 28.738 0.098 0.000 1.146 271 Q HN 0.380 nan 8.270 nan 0.000 0.383 272 A N 3.125 125.998 122.820 0.089 0.000 2.573 272 A HA 0.163 4.519 4.320 0.059 0.000 0.266 272 A C 1.370 178.995 177.584 0.068 0.000 1.007 272 A CA 0.851 52.933 52.037 0.075 0.000 0.878 272 A CB -1.028 18.002 19.000 0.049 0.000 0.886 272 A HN 1.208 nan 8.150 nan 0.000 0.507 273 G N 2.088 110.934 108.800 0.077 0.000 2.160 273 G HA2 -0.167 3.828 3.960 0.059 0.000 0.251 273 G HA3 -0.167 3.828 3.960 0.059 0.000 0.251 273 G C 0.638 175.547 174.900 0.015 0.000 1.008 273 G CA 1.199 46.335 45.100 0.060 0.000 0.724 273 G HN 2.382 nan 8.290 nan 0.000 0.514 274 T N -2.685 111.857 114.554 -0.019 0.000 3.296 274 T HA 0.454 4.839 4.350 0.059 0.000 0.285 274 T C 0.628 175.146 174.700 -0.303 0.000 1.014 274 T CA 0.671 62.720 62.100 -0.085 0.000 0.920 274 T CB 0.495 69.358 68.868 -0.009 0.000 1.143 274 T HN 0.307 nan 8.240 nan 0.000 0.522 275 T N 6.066 120.333 114.554 -0.479 0.000 2.829 275 T HA 0.206 4.591 4.350 0.059 0.000 0.293 275 T C -2.120 171.903 174.700 -1.128 0.000 0.970 275 T CA -0.604 60.832 62.100 -1.107 0.000 1.168 275 T CB 0.775 68.770 68.868 -1.456 0.000 0.911 275 T HN 0.250 nan 8.240 nan 0.000 0.535 276 P HA 0.097 nan 4.420 nan 0.000 0.230 276 P C 0.248 177.412 177.300 -0.228 0.000 1.791 276 P CA -0.318 62.467 63.100 -0.526 0.000 1.020 276 P CB -0.274 31.162 31.700 -0.441 0.000 1.977 277 W N 2.408 123.649 121.300 -0.098 0.000 2.318 277 W HA -0.283 4.416 4.660 0.064 0.000 0.313 277 W C 2.196 178.798 176.519 0.139 0.000 1.221 277 W CA 1.385 58.751 57.345 0.034 0.000 1.266 277 W CB -1.467 27.987 29.460 -0.010 0.000 1.150 277 W HN 0.284 nan 8.180 nan 0.000 0.496 278 N N 1.798 120.686 118.700 0.312 0.000 2.417 278 N HA -0.224 4.551 4.740 0.059 0.000 0.187 278 N C 1.376 176.959 175.510 0.121 0.000 1.027 278 N CA 2.030 55.192 53.050 0.187 0.000 0.891 278 N CB -1.015 37.520 38.487 0.080 0.000 0.956 278 N HN 0.454 nan 8.380 nan 0.000 0.442 279 I N -4.302 116.308 120.570 0.067 0.000 3.059 279 I HA 0.209 4.415 4.170 0.059 0.000 0.270 279 I C -0.413 175.637 176.117 -0.112 0.000 1.238 279 I CA -0.118 61.134 61.300 -0.081 0.000 1.478 279 I CB -0.246 37.625 38.000 -0.215 0.000 1.097 279 I HN -0.153 nan 8.210 nan 0.000 0.455 280 F N 4.064 124.142 119.950 0.214 0.000 2.394 280 F HA 0.529 5.087 4.527 0.052 0.000 0.340 280 F C -1.922 174.045 175.800 0.278 0.000 1.105 280 F CA -2.698 55.489 58.000 0.311 0.000 1.124 280 F CB 0.472 39.708 39.000 0.393 0.000 1.145 280 F HN -0.128 nan 8.300 nan 0.000 0.505 281 P HA 0.202 nan 4.420 nan 0.000 0.274 281 P C -0.819 176.705 177.300 0.372 0.000 1.256 281 P CA -0.255 63.039 63.100 0.323 0.000 0.795 281 P CB 1.537 33.383 31.700 0.243 0.000 1.038 282 V N -1.305 118.759 119.914 0.251 0.000 2.837 282 V HA 0.560 4.715 4.120 0.059 0.000 0.310 282 V C 0.120 176.343 176.094 0.214 0.000 1.059 282 V CA -0.813 61.626 62.300 0.231 0.000 1.004 282 V CB 0.788 32.696 31.823 0.143 0.000 1.045 282 V HN 0.303 nan 8.190 nan 0.000 0.465 283 I N 2.401 123.099 120.570 0.214 0.000 2.433 283 I HA 0.537 4.742 4.170 0.059 0.000 0.292 283 I C -0.098 176.064 176.117 0.075 0.000 1.001 283 I CA -0.148 61.236 61.300 0.141 0.000 1.119 283 I CB 2.029 40.124 38.000 0.160 0.000 1.289 283 I HN 0.718 nan 8.210 nan 0.000 0.438 284 S N 6.850 122.562 115.700 0.020 0.000 2.500 284 S HA 0.694 5.199 4.470 0.059 0.000 0.301 284 S C -0.601 173.947 174.600 -0.088 0.000 1.092 284 S CA -0.639 57.532 58.200 -0.048 0.000 1.030 284 S CB 1.762 64.933 63.200 -0.048 0.000 1.031 284 S HN 0.351 nan 8.310 nan 0.000 0.483 285 L N 3.207 124.312 121.223 -0.198 0.000 2.349 285 L HA 0.504 4.879 4.340 0.059 0.000 0.278 285 L C -1.514 175.142 176.870 -0.355 0.000 0.996 285 L CA -0.805 53.893 54.840 -0.236 0.000 0.825 285 L CB 1.023 42.917 42.059 -0.275 0.000 1.243 285 L HN 0.605 nan 8.230 nan 0.000 0.412 286 Y N 3.839 123.872 120.300 -0.445 0.000 2.350 286 Y HA 0.488 5.073 4.550 0.058 0.000 0.340 286 Y C 0.126 175.714 175.900 -0.520 0.000 1.006 286 Y CA -0.352 57.450 58.100 -0.497 0.000 1.166 286 Y CB 1.083 39.283 38.460 -0.433 0.000 1.168 286 Y HN 0.362 nan 8.280 nan 0.000 0.502 287 L N 4.066 124.885 121.223 -0.674 0.000 2.334 287 L HA 0.480 4.855 4.340 0.059 0.000 0.272 287 L C 0.135 176.682 176.870 -0.537 0.000 1.020 287 L CA -1.027 53.424 54.840 -0.649 0.000 0.812 287 L CB 1.576 43.089 42.059 -0.911 0.000 1.264 287 L HN 0.583 nan 8.230 nan 0.000 0.439 288 M N 1.635 121.094 119.600 -0.235 0.000 2.246 288 M HA 0.203 4.718 4.480 0.059 0.000 0.350 288 M C 0.438 176.758 176.300 0.033 0.000 1.406 288 M CA 0.150 55.408 55.300 -0.069 0.000 1.089 288 M CB 0.589 33.194 32.600 0.009 0.000 1.782 288 M HN 0.719 nan 8.290 nan 0.000 0.457 289 G N 3.562 112.454 108.800 0.154 0.000 2.557 289 G HA2 0.199 4.194 3.960 0.059 0.000 0.292 289 G HA3 0.199 4.194 3.960 0.059 0.000 0.292 289 G C 0.128 175.194 174.900 0.277 0.000 1.237 289 G CA -0.405 44.927 45.100 0.387 0.000 0.978 289 G HN 0.897 nan 8.290 nan 0.000 0.498 290 E N -1.474 118.897 120.200 0.286 0.000 2.107 290 E HA -0.029 4.356 4.350 0.059 0.000 0.191 290 E C 0.721 177.401 176.600 0.134 0.000 0.982 290 E CA 0.324 56.831 56.400 0.178 0.000 0.809 290 E CB 0.118 29.899 29.700 0.135 0.000 0.756 290 E HN 0.109 nan 8.360 nan 0.000 0.459 291 V N 2.669 122.673 119.914 0.149 0.000 2.649 291 V HA 0.012 4.168 4.120 0.059 0.000 0.292 291 V C 0.561 176.720 176.094 0.109 0.000 1.055 291 V CA -0.415 61.952 62.300 0.113 0.000 1.023 291 V CB 1.247 33.138 31.823 0.114 0.000 0.992 291 V HN 0.278 nan 8.190 nan 0.000 0.480 292 T N 2.362 116.964 114.554 0.081 0.000 2.934 292 T HA 0.083 4.469 4.350 0.059 0.000 0.306 292 T C 0.670 175.414 174.700 0.075 0.000 1.042 292 T CA -0.012 62.130 62.100 0.071 0.000 1.145 292 T CB 0.000 68.900 68.868 0.052 0.000 0.982 292 T HN 0.831 nan 8.240 nan 0.000 0.544 293 N N 0.448 119.191 118.700 0.072 0.000 2.800 293 N HA -0.166 4.609 4.740 0.059 0.000 0.250 293 N C -0.447 175.120 175.510 0.095 0.000 1.078 293 N CA 0.882 53.975 53.050 0.071 0.000 0.804 293 N CB -1.070 37.452 38.487 0.058 0.000 1.135 293 N HN 0.850 nan 8.380 nan 0.000 0.565 294 Q N 0.091 119.963 119.800 0.120 0.000 2.365 294 Q HA 0.631 5.007 4.340 0.059 0.000 0.269 294 Q C -0.263 175.844 176.000 0.179 0.000 1.061 294 Q CA -0.468 55.431 55.803 0.161 0.000 0.816 294 Q CB 2.150 31.004 28.738 0.194 0.000 1.325 294 Q HN 0.342 nan 8.270 nan 0.000 0.446 295 S N 0.912 116.731 115.700 0.198 0.000 2.661 295 S HA 0.856 5.361 4.470 0.059 0.000 0.285 295 S C -0.971 173.739 174.600 0.183 0.000 1.138 295 S CA -0.765 57.515 58.200 0.134 0.000 0.855 295 S CB 1.265 64.522 63.200 0.095 0.000 1.136 295 S HN 0.537 nan 8.310 nan 0.000 0.484 296 F N -1.179 118.734 119.950 -0.062 0.000 2.650 296 F HA 0.845 5.402 4.527 0.049 0.000 0.320 296 F C -0.646 174.868 175.800 -0.477 0.000 1.091 296 F CA -1.251 56.556 58.000 -0.321 0.000 0.962 296 F CB 1.478 40.052 39.000 -0.711 0.000 1.363 296 F HN 0.864 nan 8.300 nan 0.000 0.482 297 R N 2.569 122.865 120.500 -0.341 0.000 2.534 297 R HA 0.752 5.127 4.340 0.059 0.000 0.301 297 R C -1.481 174.594 176.300 -0.375 0.000 0.961 297 R CA -0.855 54.811 56.100 -0.723 0.000 0.871 297 R CB 1.786 31.370 30.300 -1.193 0.000 1.170 297 R HN 0.948 nan 8.270 nan 0.000 0.446 298 I N 0.334 120.643 120.570 -0.435 0.000 2.474 298 I HA 0.565 4.770 4.170 0.059 0.000 0.294 298 I C -1.063 175.005 176.117 -0.083 0.000 1.005 298 I CA -0.629 60.475 61.300 -0.326 0.000 1.113 298 I CB 2.464 39.952 38.000 -0.854 0.000 1.289 298 I HN 0.400 nan 8.210 nan 0.000 0.436 299 T N 7.114 121.780 114.554 0.186 0.000 2.879 299 T HA 0.619 5.004 4.350 0.059 0.000 0.290 299 T C -0.098 174.711 174.700 0.181 0.000 0.993 299 T CA -0.459 61.729 62.100 0.147 0.000 0.975 299 T CB 1.648 70.552 68.868 0.060 0.000 0.981 299 T HN 0.652 nan 8.240 nan 0.000 0.439 300 I N 0.567 121.229 120.570 0.154 0.000 3.076 300 I HA 0.773 4.978 4.170 0.059 0.000 0.313 300 I C -0.957 175.199 176.117 0.064 0.000 1.053 300 I CA -1.429 59.912 61.300 0.068 0.000 1.048 300 I CB 1.119 39.188 38.000 0.116 0.000 1.264 300 I HN 0.403 nan 8.210 nan 0.000 0.498 301 L N 0.661 121.862 121.223 -0.036 0.000 2.303 301 L HA 0.527 4.903 4.340 0.059 0.000 0.266 301 L C -1.731 174.893 176.870 -0.411 0.000 1.011 301 L CA -1.730 53.040 54.840 -0.117 0.000 0.818 301 L CB 1.676 43.644 42.059 -0.151 0.000 1.326 301 L HN 0.359 nan 8.230 nan 0.000 0.435 302 P HA -0.204 nan 4.420 nan 0.000 0.216 302 P C 1.000 177.885 177.300 -0.691 0.000 1.150 302 P CA 1.356 63.864 63.100 -0.985 0.000 0.843 302 P CB 0.271 31.832 31.700 -0.231 0.000 0.787 303 Q N -0.451 118.932 119.800 -0.696 0.000 2.248 303 Q HA -0.216 4.160 4.340 0.059 0.000 0.208 303 Q C 2.371 178.196 176.000 -0.291 0.000 0.984 303 Q CA 1.771 57.152 55.803 -0.703 0.000 0.875 303 Q CB -0.699 27.547 28.738 -0.821 0.000 0.910 303 Q HN 0.332 nan 8.270 nan 0.000 0.433 304 Q N -1.389 118.250 119.800 -0.269 0.000 2.033 304 Q HA -0.083 4.292 4.340 0.059 0.000 0.196 304 Q C 1.472 177.467 176.000 -0.008 0.000 0.970 304 Q CA 1.346 57.092 55.803 -0.096 0.000 0.828 304 Q CB -0.159 28.552 28.738 -0.046 0.000 0.895 304 Q HN 0.717 nan 8.270 nan 0.000 0.440 305 Y N -1.516 118.804 120.300 0.033 0.000 2.490 305 Y HA 0.367 4.948 4.550 0.053 0.000 0.281 305 Y C -0.136 175.793 175.900 0.049 0.000 1.174 305 Y CA -0.168 57.936 58.100 0.007 0.000 1.295 305 Y CB -0.182 38.265 38.460 -0.021 0.000 1.062 305 Y HN -0.123 nan 8.280 nan 0.000 0.522 306 L N 3.196 124.481 121.223 0.102 0.000 2.371 306 L HA 0.389 4.764 4.340 0.059 0.000 0.262 306 L C 0.085 177.166 176.870 0.351 0.000 1.054 306 L CA -0.523 54.458 54.840 0.235 0.000 0.924 306 L CB 0.662 42.736 42.059 0.025 0.000 1.295 306 L HN 0.116 nan 8.230 nan 0.000 0.441 307 R N 5.253 125.927 120.500 0.290 0.000 2.401 307 R HA 0.252 4.627 4.340 0.059 0.000 0.299 307 R C -2.244 174.224 176.300 0.280 0.000 1.064 307 R CA -1.122 55.124 56.100 0.244 0.000 1.000 307 R CB 0.783 31.161 30.300 0.131 0.000 0.973 307 R HN 0.187 nan 8.270 nan 0.000 0.438 308 P HA 0.038 nan 4.420 nan 0.000 0.271 308 P C -1.071 176.178 177.300 -0.085 0.000 1.218 308 P CA -0.150 62.874 63.100 -0.125 0.000 0.780 308 P CB 1.227 32.844 31.700 -0.139 0.000 0.901 309 V N 2.342 122.169 119.914 -0.145 0.000 2.623 309 V HA 0.173 4.329 4.120 0.059 0.000 0.304 309 V C 0.645 176.685 176.094 -0.089 0.000 1.054 309 V CA -0.883 61.373 62.300 -0.074 0.000 0.882 309 V CB 1.641 33.448 31.823 -0.027 0.000 1.002 309 V HN 0.513 nan 8.190 nan 0.000 0.424 316 Q N 0.460 120.261 119.800 0.002 0.000 2.201 316 Q HA 0.414 4.789 4.340 0.059 0.000 0.217 316 Q C -1.008 175.005 176.000 0.022 0.000 0.860 316 Q CA 0.181 55.991 55.803 0.011 0.000 0.984 316 Q CB -0.282 28.463 28.738 0.012 0.000 1.095 316 Q HN 0.605 nan 8.270 nan 0.000 0.477 317 D N 0.263 120.674 120.400 0.019 0.000 2.477 317 D HA 0.311 4.986 4.640 0.059 0.000 0.234 317 D C -1.029 175.290 176.300 0.033 0.000 1.048 317 D CA -0.511 53.514 54.000 0.042 0.000 0.959 317 D CB 1.233 42.053 40.800 0.033 0.000 1.408 317 D HN -0.229 nan 8.370 nan 0.000 0.496 318 D N 0.500 120.954 120.400 0.090 0.000 2.373 318 D HA 0.337 5.012 4.640 0.059 0.000 0.227 318 D C -0.624 175.712 176.300 0.059 0.000 1.091 318 D CA -0.175 53.847 54.000 0.037 0.000 0.840 318 D CB 0.546 41.451 40.800 0.175 0.000 1.060 318 D HN 0.203 nan 8.370 nan 0.000 0.502 319 c N 2.658 121.156 118.600 -0.170 0.000 2.397 319 c HA 0.701 5.307 4.570 0.059 0.000 0.343 319 c C -0.541 173.379 174.090 -0.283 0.000 1.188 319 c CA -0.683 55.606 56.329 -0.066 0.000 1.992 319 c CB 0.063 42.543 42.510 -0.051 0.000 2.358 319 c HN 0.526 nan 8.230 nan 0.000 0.518 320 Y N 0.128 120.487 120.300 0.098 0.000 2.625 320 Y HA 0.624 5.212 4.550 0.062 0.000 0.338 320 Y C -0.287 175.716 175.900 0.171 0.000 1.123 320 Y CA -1.255 56.934 58.100 0.149 0.000 1.046 320 Y CB 1.176 39.767 38.460 0.219 0.000 1.299 320 Y HN 0.685 nan 8.280 nan 0.000 0.464 321 K N 0.399 120.992 120.400 0.322 0.000 2.371 321 K HA 0.633 4.989 4.320 0.059 0.000 0.251 321 K C -1.564 175.121 176.600 0.143 0.000 0.934 321 K CA -0.660 55.743 56.287 0.194 0.000 0.798 321 K CB 1.746 34.303 32.500 0.096 0.000 1.204 321 K HN 0.432 nan 8.250 nan 0.000 0.427 322 F N 2.759 122.489 119.950 -0.367 0.000 2.571 322 F HA 0.281 4.841 4.527 0.055 0.000 0.384 322 F C 0.492 176.234 175.800 -0.098 0.000 1.058 322 F CA -0.246 57.526 58.000 -0.380 0.000 1.200 322 F CB 0.794 39.273 39.000 -0.868 0.000 1.077 322 F HN 0.821 nan 8.300 nan 0.000 0.558 323 A N 7.522 130.159 122.820 -0.304 0.000 2.577 323 A HA 0.369 4.724 4.320 0.059 0.000 0.280 323 A C 0.187 177.556 177.584 -0.360 0.000 1.331 323 A CA -0.205 51.694 52.037 -0.230 0.000 0.935 323 A CB -0.931 18.046 19.000 -0.039 0.000 1.082 323 A HN 0.595 nan 8.150 nan 0.000 0.525 324 I N 2.125 122.241 120.570 -0.757 0.000 2.428 324 I HA 0.195 4.400 4.170 0.059 0.000 0.279 324 I C 0.142 176.178 176.117 -0.136 0.000 1.040 324 I CA -0.272 60.757 61.300 -0.452 0.000 1.171 324 I CB 1.379 39.028 38.000 -0.585 0.000 1.312 324 I HN 0.321 nan 8.210 nan 0.000 0.470 325 S N 4.414 120.006 115.700 -0.180 0.000 2.718 325 S HA 0.482 4.987 4.470 0.059 0.000 0.300 325 S C -0.447 173.760 174.600 -0.655 0.000 1.117 325 S CA -0.801 57.167 58.200 -0.387 0.000 1.002 325 S CB 2.023 65.078 63.200 -0.242 0.000 1.092 325 S HN 0.607 nan 8.310 nan 0.000 0.542 326 Q N 0.179 119.378 119.800 -1.001 0.000 2.306 326 Q HA 0.512 4.887 4.340 0.059 0.000 0.241 326 Q C -0.689 175.136 176.000 -0.292 0.000 0.948 326 Q CA -0.310 55.059 55.803 -0.724 0.000 0.886 326 Q CB 1.037 29.385 28.738 -0.650 0.000 1.227 326 Q HN 0.776 nan 8.270 nan 0.000 0.457 327 S N 0.714 116.324 115.700 -0.150 0.000 2.546 327 S HA 0.396 4.901 4.470 0.059 0.000 0.274 327 S C -0.481 174.084 174.600 -0.058 0.000 1.121 327 S CA -0.576 57.567 58.200 -0.095 0.000 0.887 327 S CB 1.813 64.963 63.200 -0.083 0.000 1.094 327 S HN 0.648 nan 8.310 nan 0.000 0.474 328 S N 1.318 116.980 115.700 -0.063 0.000 2.511 328 S HA 0.102 4.607 4.470 0.059 0.000 0.214 328 S C 0.780 175.305 174.600 -0.124 0.000 0.997 328 S CA 0.297 58.462 58.200 -0.058 0.000 0.908 328 S CB 0.296 63.474 63.200 -0.036 0.000 0.803 328 S HN 0.877 nan 8.310 nan 0.000 0.504 329 T N 0.517 114.990 114.554 -0.136 0.000 3.275 329 T HA 0.615 5.001 4.350 0.059 0.000 0.265 329 T C 0.735 175.304 174.700 -0.219 0.000 0.978 329 T CA -0.080 61.910 62.100 -0.184 0.000 0.923 329 T CB 0.164 68.945 68.868 -0.145 0.000 1.126 329 T HN 0.550 nan 8.240 nan 0.000 0.538 330 G N 1.173 109.842 108.800 -0.218 0.000 2.685 330 G HA2 -0.071 3.925 3.960 0.059 0.000 0.387 330 G HA3 -0.071 3.925 3.960 0.059 0.000 0.387 330 G C -0.466 174.380 174.900 -0.091 0.000 1.324 330 G CA -0.793 44.206 45.100 -0.168 0.000 0.878 330 G HN 0.451 nan 8.290 nan 0.000 0.527 331 T N 0.135 114.662 114.554 -0.046 0.000 2.832 331 T HA 0.509 4.894 4.350 0.059 0.000 0.296 331 T C 0.299 174.974 174.700 -0.042 0.000 0.968 331 T CA -0.062 62.029 62.100 -0.015 0.000 1.107 331 T CB 1.507 70.388 68.868 0.022 0.000 0.916 331 T HN 1.029 nan 8.240 nan 0.000 0.517 332 V N 5.088 124.984 119.914 -0.031 0.000 2.350 332 V HA 0.302 4.457 4.120 0.059 0.000 0.285 332 V C 0.080 176.184 176.094 0.017 0.000 1.014 332 V CA -0.665 61.621 62.300 -0.024 0.000 0.831 332 V CB 1.315 33.118 31.823 -0.034 0.000 1.000 332 V HN 0.914 nan 8.190 nan 0.000 0.433 333 M N 4.865 124.492 119.600 0.045 0.000 2.974 333 M HA 0.316 4.831 4.480 0.059 0.000 0.301 333 M C 1.078 177.442 176.300 0.108 0.000 1.409 333 M CA 0.177 55.523 55.300 0.078 0.000 1.515 333 M CB 0.243 32.899 32.600 0.095 0.000 1.163 333 M HN 0.805 nan 8.290 nan 0.000 0.520 334 G N 0.744 109.596 108.800 0.087 0.000 2.489 334 G HA2 0.382 4.377 3.960 0.059 0.000 0.271 334 G HA3 0.382 4.377 3.960 0.059 0.000 0.271 334 G C 0.942 175.918 174.900 0.127 0.000 1.427 334 G CA 0.073 45.231 45.100 0.097 0.000 1.057 334 G HN 0.700 nan 8.290 nan 0.000 0.532 335 A N -1.329 121.571 122.820 0.133 0.000 1.978 335 A HA -0.028 4.327 4.320 0.059 0.000 0.220 335 A C 2.520 180.192 177.584 0.147 0.000 1.170 335 A CA 2.112 54.246 52.037 0.163 0.000 0.636 335 A CB -0.845 18.296 19.000 0.235 0.000 0.810 335 A HN 1.178 nan 8.150 nan 0.000 0.448 336 V N -0.321 119.667 119.914 0.123 0.000 2.568 336 V HA -0.203 3.952 4.120 0.059 0.000 0.253 336 V C 1.995 178.171 176.094 0.137 0.000 1.072 336 V CA 2.122 64.492 62.300 0.116 0.000 1.084 336 V CB -0.401 31.484 31.823 0.102 0.000 0.676 336 V HN 0.513 nan 8.190 nan 0.000 0.469 337 I N -0.762 119.910 120.570 0.170 0.000 2.364 337 I HA -0.071 4.134 4.170 0.059 0.000 0.241 337 I C 2.485 178.820 176.117 0.364 0.000 1.082 337 I CA 1.847 63.305 61.300 0.262 0.000 1.401 337 I CB -0.724 37.413 38.000 0.229 0.000 1.126 337 I HN 0.304 nan 8.210 nan 0.000 0.429 338 M N 0.325 120.103 119.600 0.298 0.000 2.106 338 M HA -0.260 4.256 4.480 0.059 0.000 0.259 338 M C 1.787 178.187 176.300 0.166 0.000 1.068 338 M CA 1.811 57.284 55.300 0.287 0.000 1.100 338 M CB -0.626 32.072 32.600 0.165 0.000 1.351 338 M HN 0.195 nan 8.290 nan 0.000 0.404 339 E N -0.275 119.975 120.200 0.083 0.000 2.448 339 E HA -0.145 4.240 4.350 0.059 0.000 0.203 339 E C 1.792 178.336 176.600 -0.093 0.000 1.046 339 E CA 0.719 57.133 56.400 0.023 0.000 0.871 339 E CB -0.282 29.461 29.700 0.071 0.000 0.790 339 E HN 0.654 nan 8.360 nan 0.000 0.545 340 G N -0.170 108.429 108.800 -0.336 0.000 2.796 340 G HA2 0.105 4.100 3.960 0.059 0.000 0.210 340 G HA3 0.105 4.100 3.960 0.059 0.000 0.210 340 G C 0.240 174.466 174.900 -1.124 0.000 1.146 340 G CA -0.117 44.461 45.100 -0.870 0.000 0.779 340 G HN 0.008 nan 8.290 nan 0.000 0.535 341 F N -2.091 117.865 119.950 0.010 0.000 2.664 341 F HA 0.564 5.118 4.527 0.044 0.000 0.329 341 F C -0.914 174.908 175.800 0.037 0.000 1.090 341 F CA -2.040 55.972 58.000 0.020 0.000 0.978 341 F CB 1.117 40.181 39.000 0.107 0.000 1.378 341 F HN -0.116 nan 8.300 nan 0.000 0.495 342 Y N 1.665 121.999 120.300 0.056 0.000 2.353 342 Y HA 0.659 5.243 4.550 0.055 0.000 0.340 342 Y C -1.161 174.582 175.900 -0.261 0.000 0.972 342 Y CA -1.732 56.313 58.100 -0.091 0.000 1.157 342 Y CB 0.788 39.188 38.460 -0.100 0.000 1.157 342 Y HN 0.320 nan 8.280 nan 0.000 0.495 343 V N 7.836 127.433 119.914 -0.529 0.000 2.328 343 V HA 0.295 4.450 4.120 0.059 0.000 0.278 343 V C -0.468 175.047 176.094 -0.965 0.000 1.021 343 V CA -0.913 60.850 62.300 -0.895 0.000 0.838 343 V CB 1.141 32.479 31.823 -0.808 0.000 0.999 343 V HN 0.582 nan 8.190 nan 0.000 0.447 344 V N 6.149 125.407 119.914 -1.092 0.000 2.385 344 V HA 0.351 4.506 4.120 0.059 0.000 0.269 344 V C -0.134 175.443 176.094 -0.862 0.000 1.043 344 V CA -0.168 61.626 62.300 -0.844 0.000 0.906 344 V CB 0.921 32.333 31.823 -0.686 0.000 0.995 344 V HN 0.725 nan 8.190 nan 0.000 0.467 345 F N 2.923 122.357 119.950 -0.860 0.000 2.509 345 F HA 0.236 4.800 4.527 0.061 0.000 0.344 345 F C 0.964 176.418 175.800 -0.577 0.000 1.197 345 F CA -0.524 56.918 58.000 -0.930 0.000 1.294 345 F CB 0.292 38.209 39.000 -1.805 0.000 1.643 345 F HN 0.465 nan 8.300 nan 0.000 0.596 346 D N 2.122 122.408 120.400 -0.189 0.000 2.489 346 D HA 0.004 4.680 4.640 0.059 0.000 0.237 346 D C 1.443 177.774 176.300 0.052 0.000 1.212 346 D CA 0.269 54.251 54.000 -0.031 0.000 1.058 346 D CB 0.262 41.094 40.800 0.052 0.000 1.098 346 D HN 0.418 nan 8.370 nan 0.000 0.509 347 R N 1.837 122.395 120.500 0.096 0.000 2.115 347 R HA -0.080 4.295 4.340 0.059 0.000 0.230 347 R C 2.113 178.535 176.300 0.203 0.000 1.111 347 R CA 1.327 57.568 56.100 0.235 0.000 0.976 347 R CB 0.011 30.486 30.300 0.291 0.000 0.870 347 R HN 0.397 nan 8.270 nan 0.000 0.445 348 A N 1.121 124.027 122.820 0.143 0.000 1.933 348 A HA -0.127 4.228 4.320 0.059 0.000 0.218 348 A C 1.674 179.299 177.584 0.069 0.000 1.175 348 A CA 1.145 53.246 52.037 0.107 0.000 0.628 348 A CB -0.138 18.911 19.000 0.081 0.000 0.814 348 A HN 0.206 nan 8.150 nan 0.000 0.444 349 R N -1.327 119.199 120.500 0.043 0.000 2.466 349 R HA 0.206 4.581 4.340 0.059 0.000 0.279 349 R C -0.101 176.219 176.300 0.034 0.000 0.976 349 R CA 0.162 56.265 56.100 0.004 0.000 1.081 349 R CB -0.029 30.224 30.300 -0.078 0.000 1.215 349 R HN 0.462 nan 8.270 nan 0.000 0.546 350 K N 2.059 122.514 120.400 0.092 0.000 3.451 350 K HA -0.240 4.115 4.320 0.059 0.000 0.273 350 K C -0.992 175.686 176.600 0.131 0.000 0.944 350 K CA 0.810 57.173 56.287 0.127 0.000 0.734 350 K CB -0.636 31.915 32.500 0.085 0.000 1.437 350 K HN 0.483 nan 8.250 nan 0.000 0.454 351 R N -0.171 120.413 120.500 0.141 0.000 2.716 351 R HA 0.614 4.989 4.340 0.059 0.000 0.271 351 R C -1.002 175.369 176.300 0.120 0.000 1.028 351 R CA -1.183 55.019 56.100 0.170 0.000 0.883 351 R CB 1.076 31.488 30.300 0.186 0.000 1.250 351 R HN 0.073 nan 8.270 nan 0.000 0.465 352 I N 0.957 121.573 120.570 0.076 0.000 2.447 352 I HA 0.440 4.646 4.170 0.059 0.000 0.287 352 I C 0.064 175.963 176.117 -0.362 0.000 1.023 352 I CA -0.888 60.245 61.300 -0.279 0.000 1.083 352 I CB 2.279 40.049 38.000 -0.382 0.000 1.245 352 I HN 0.864 nan 8.210 nan 0.000 0.434 353 G N 5.046 113.350 108.800 -0.825 0.000 2.412 353 G HA2 0.731 4.726 3.960 0.059 0.000 0.318 353 G HA3 0.731 4.726 3.960 0.059 0.000 0.318 353 G C -1.284 172.992 174.900 -1.040 0.000 1.146 353 G CA -0.189 44.208 45.100 -1.172 0.000 0.882 353 G HN 0.336 nan 8.290 nan 0.000 0.501 354 F N -0.041 119.514 119.950 -0.658 0.000 2.565 354 F HA 0.750 5.314 4.527 0.061 0.000 0.313 354 F C 0.364 175.946 175.800 -0.364 0.000 1.091 354 F CA -0.522 57.195 58.000 -0.472 0.000 0.915 354 F CB 2.757 41.480 39.000 -0.462 0.000 1.208 354 F HN 0.748 nan 8.300 nan 0.000 0.453 355 A N 1.078 123.888 122.820 -0.016 0.000 2.606 355 A HA 0.741 5.096 4.320 0.059 0.000 0.293 355 A C -1.527 176.213 177.584 0.261 0.000 1.082 355 A CA -0.849 51.218 52.037 0.050 0.000 0.685 355 A CB 1.009 19.874 19.000 -0.225 0.000 1.284 355 A HN 0.468 nan 8.150 nan 0.000 0.408 356 V N 1.407 121.458 119.914 0.228 0.000 2.673 356 V HA 0.288 4.443 4.120 0.059 0.000 0.303 356 V C 1.181 177.324 176.094 0.082 0.000 1.046 356 V CA 0.365 62.722 62.300 0.095 0.000 1.126 356 V CB 1.203 33.034 31.823 0.014 0.000 0.934 356 V HN 0.913 nan 8.190 nan 0.000 0.487 357 S N 3.462 119.123 115.700 -0.064 0.000 2.545 357 S HA 0.447 4.952 4.470 0.059 0.000 0.275 357 S C 1.110 175.817 174.600 0.179 0.000 1.299 357 S CA -0.137 58.108 58.200 0.075 0.000 1.048 357 S CB 1.270 64.495 63.200 0.042 0.000 0.938 357 S HN 0.999 nan 8.310 nan 0.000 0.496 358 A N 3.069 125.965 122.820 0.126 0.000 2.235 358 A HA 0.075 4.430 4.320 0.059 0.000 0.208 358 A C 1.783 179.427 177.584 0.101 0.000 1.172 358 A CA 0.837 52.938 52.037 0.106 0.000 0.786 358 A CB -1.054 17.961 19.000 0.025 0.000 0.804 358 A HN 1.145 nan 8.150 nan 0.000 0.479 359 c N -1.637 117.031 118.600 0.114 0.000 3.403 359 c HA 0.280 4.886 4.570 0.059 0.000 0.317 359 c C 1.028 175.150 174.090 0.053 0.000 1.346 359 c CA 0.060 56.423 56.329 0.055 0.000 1.743 359 c CB -1.375 41.152 42.510 0.029 0.000 2.308 359 c HN 0.711 nan 8.230 nan 0.000 0.675 360 H N 1.874 120.945 119.070 0.001 0.000 3.064 360 H HA 0.257 4.845 4.556 0.052 0.000 0.329 360 H C -0.435 174.919 175.328 0.043 0.000 1.020 360 H CA 0.619 56.657 56.048 -0.017 0.000 1.402 360 H CB 0.301 30.003 29.762 -0.100 0.000 1.379 360 H HN 0.228 nan 8.280 nan 0.000 0.594 361 V N 7.078 126.919 119.914 -0.121 0.000 2.521 361 V HA 0.139 4.295 4.120 0.059 0.000 0.286 361 V C 0.707 176.633 176.094 -0.279 0.000 1.034 361 V CA 0.430 62.589 62.300 -0.236 0.000 1.045 361 V CB -0.202 31.527 31.823 -0.158 0.000 0.974 361 V HN 1.056 nan 8.190 nan 0.000 0.480 362 H N 2.740 121.556 119.070 -0.423 0.000 3.003 362 H HA 0.458 5.056 4.556 0.070 0.000 0.327 362 H C -1.334 173.788 175.328 -0.343 0.000 1.353 362 H CA -0.982 54.824 56.048 -0.404 0.000 1.142 362 H CB 1.681 31.228 29.762 -0.358 0.000 1.864 362 H HN 0.635 nan 8.280 nan 0.000 0.529 363 D N -0.024 120.221 120.400 -0.258 0.000 2.529 363 D HA 0.024 4.699 4.640 0.059 0.000 0.273 363 D C 0.773 176.979 176.300 -0.156 0.000 1.197 363 D CA -0.622 53.238 54.000 -0.233 0.000 1.070 363 D CB 1.952 42.675 40.800 -0.129 0.000 1.134 363 D HN 0.750 nan 8.370 nan 0.000 0.590 364 E N -0.660 119.337 120.200 -0.338 0.000 2.130 364 E HA -0.197 4.188 4.350 0.059 0.000 0.196 364 E C 1.666 177.984 176.600 -0.470 0.000 0.998 364 E CA 1.392 57.493 56.400 -0.499 0.000 0.806 364 E CB -0.138 29.048 29.700 -0.856 0.000 0.738 364 E HN 0.528 nan 8.360 nan 0.000 0.459 365 F N -0.180 119.805 119.950 0.057 0.000 2.387 365 F HA 0.212 4.764 4.527 0.042 0.000 0.294 365 F C 1.294 177.120 175.800 0.044 0.000 1.093 365 F CA 0.177 58.207 58.000 0.050 0.000 1.420 365 F CB 0.232 39.262 39.000 0.050 0.000 1.086 365 F HN -0.296 nan 8.300 nan 0.000 0.531 366 R N -0.568 120.042 120.500 0.184 0.000 2.854 366 R HA 0.608 4.983 4.340 0.059 0.000 0.271 366 R C -0.806 175.513 176.300 0.031 0.000 0.996 366 R CA -0.615 55.548 56.100 0.106 0.000 0.961 366 R CB 2.074 32.436 30.300 0.104 0.000 1.182 366 R HN -0.161 nan 8.270 nan 0.000 0.479 367 T N -0.131 114.412 114.554 -0.019 0.000 2.916 367 T HA 0.585 4.970 4.350 0.059 0.000 0.305 367 T C -0.571 174.127 174.700 -0.003 0.000 1.119 367 T CA -0.395 61.661 62.100 -0.073 0.000 1.008 367 T CB 1.530 70.275 68.868 -0.205 0.000 1.129 367 T HN 0.692 nan 8.240 nan 0.000 0.480 368 A N 2.199 125.003 122.820 -0.028 0.000 2.364 368 A HA 0.792 5.147 4.320 0.059 0.000 0.258 368 A C 0.547 178.052 177.584 -0.131 0.000 1.131 368 A CA 0.287 52.193 52.037 -0.219 0.000 0.800 368 A CB -0.491 18.124 19.000 -0.642 0.000 1.086 368 A HN 1.753 nan 8.150 nan 0.000 0.508 369 A N -1.857 120.978 122.820 0.025 0.000 2.601 369 A HA 0.604 4.959 4.320 0.059 0.000 0.291 369 A C -1.463 176.237 177.584 0.192 0.000 1.075 369 A CA -0.231 51.859 52.037 0.089 0.000 0.671 369 A CB 1.000 20.029 19.000 0.049 0.000 1.277 369 A HN 1.602 nan 8.150 nan 0.000 0.417 370 V N 1.399 121.389 119.914 0.127 0.000 2.532 370 V HA 0.531 4.686 4.120 0.059 0.000 0.294 370 V C -0.618 175.471 176.094 -0.007 0.000 1.036 370 V CA -0.226 62.107 62.300 0.056 0.000 0.876 370 V CB 1.286 33.184 31.823 0.125 0.000 1.012 370 V HN 0.955 nan 8.190 nan 0.000 0.432 371 E N 2.014 122.136 120.200 -0.130 0.000 2.336 371 E HA 0.920 5.305 4.350 0.059 0.000 0.267 371 E C 0.024 176.336 176.600 -0.480 0.000 0.906 371 E CA -0.532 55.768 56.400 -0.167 0.000 0.781 371 E CB 2.767 32.475 29.700 0.012 0.000 1.261 371 E HN 0.941 nan 8.360 nan 0.000 0.436 372 G N 0.962 109.342 108.800 -0.699 0.000 2.328 372 G HA2 0.339 4.334 3.960 0.059 0.000 0.295 372 G HA3 0.339 4.334 3.960 0.059 0.000 0.295 372 G C -2.980 171.544 174.900 -0.626 0.000 1.413 372 G CA -0.815 43.629 45.100 -1.094 0.000 0.817 372 G HN 0.374 nan 8.290 nan 0.000 0.546 373 P HA 0.777 nan 4.420 nan 0.000 0.283 373 P C -1.519 175.447 177.300 -0.556 0.000 1.278 373 P CA -0.623 62.256 63.100 -0.368 0.000 0.834 373 P CB 1.389 33.135 31.700 0.076 0.000 1.150 374 F N -1.050 118.895 119.950 -0.009 0.000 2.536 374 F HA 0.207 4.752 4.527 0.031 0.000 0.322 374 F C 0.177 176.004 175.800 0.046 0.000 1.144 374 F CA -1.062 56.962 58.000 0.039 0.000 0.924 374 F CB 1.852 40.921 39.000 0.114 0.000 1.181 374 F HN -0.099 nan 8.300 nan 0.000 0.438 375 V N 3.344 123.361 119.914 0.172 0.000 2.409 375 V HA 0.122 4.277 4.120 0.059 0.000 0.270 375 V C 0.145 176.305 176.094 0.110 0.000 1.019 375 V CA 0.613 62.983 62.300 0.117 0.000 1.066 375 V CB -0.165 31.704 31.823 0.077 0.000 1.021 375 V HN 0.794 nan 8.190 nan 0.000 0.476 376 T N 6.999 121.610 114.554 0.095 0.000 2.848 376 T HA 0.662 5.047 4.350 0.059 0.000 0.285 376 T C -0.328 174.398 174.700 0.043 0.000 0.995 376 T CA -0.391 61.742 62.100 0.055 0.000 0.970 376 T CB 1.392 70.288 68.868 0.046 0.000 0.976 376 T HN 0.319 nan 8.240 nan 0.000 0.441 377 L N 1.768 123.006 121.223 0.025 0.000 2.313 377 L HA 0.520 4.895 4.340 0.059 0.000 0.268 377 L C -0.280 176.600 176.870 0.017 0.000 1.010 377 L CA -1.067 53.787 54.840 0.024 0.000 0.814 377 L CB 0.882 42.953 42.059 0.019 0.000 1.304 377 L HN 0.655 nan 8.230 nan 0.000 0.441 378 D N 2.028 122.440 120.400 0.019 0.000 3.038 378 D HA -0.199 4.476 4.640 0.059 0.000 0.229 378 D C 0.458 176.770 176.300 0.021 0.000 1.182 378 D CA 0.806 54.816 54.000 0.017 0.000 0.852 378 D CB -0.364 40.442 40.800 0.010 0.000 0.932 378 D HN 0.553 nan 8.370 nan 0.000 0.406 379 M N -0.371 119.245 119.600 0.028 0.000 2.567 379 M HA -0.010 4.506 4.480 0.059 0.000 0.261 379 M C 1.830 178.153 176.300 0.039 0.000 1.180 379 M CA 0.213 55.533 55.300 0.032 0.000 1.143 379 M CB 0.213 32.833 32.600 0.034 0.000 1.319 379 M HN -0.110 nan 8.290 nan 0.000 0.490 380 E N 1.748 121.969 120.200 0.035 0.000 2.160 380 E HA -0.208 4.178 4.350 0.059 0.000 0.195 380 E C 0.952 177.574 176.600 0.037 0.000 0.991 380 E CA 1.567 57.988 56.400 0.036 0.000 0.810 380 E CB -0.345 29.371 29.700 0.026 0.000 0.742 380 E HN 0.649 nan 8.360 nan 0.000 0.466 381 D N -1.866 118.553 120.400 0.032 0.000 2.336 381 D HA -0.045 4.630 4.640 0.059 0.000 0.229 381 D C 0.805 177.134 176.300 0.047 0.000 1.061 381 D CA 0.134 54.153 54.000 0.031 0.000 0.875 381 D CB -0.248 40.563 40.800 0.018 0.000 0.904 381 D HN 0.101 nan 8.370 nan 0.000 0.525 382 c N 0.374 119.010 118.600 0.060 0.000 2.563 382 c HA 0.332 4.937 4.570 0.059 0.000 0.268 382 c C 1.613 175.772 174.090 0.115 0.000 1.365 382 c CA 0.097 56.475 56.329 0.082 0.000 1.754 382 c CB -0.994 41.566 42.510 0.084 0.000 1.932 382 c HN 0.525 nan 8.230 nan 0.000 0.536 383 G N -0.915 107.950 108.800 0.108 0.000 2.395 383 G HA2 0.442 4.437 3.960 0.059 0.000 0.283 383 G HA3 0.442 4.437 3.960 0.059 0.000 0.283 383 G C -0.959 174.046 174.900 0.175 0.000 1.178 383 G CA -0.027 45.159 45.100 0.143 0.000 0.837 383 G HN 0.401 nan 8.290 nan 0.000 0.518 384 Y N 2.189 122.546 120.300 0.095 0.000 2.307 384 Y HA 0.493 5.078 4.550 0.058 0.000 0.324 384 Y C 0.012 175.958 175.900 0.077 0.000 1.238 384 Y CA -0.842 57.321 58.100 0.105 0.000 1.280 384 Y CB 1.114 39.670 38.460 0.161 0.000 1.248 384 Y HN 0.453 nan 8.280 nan 0.000 0.508 385 N N 4.676 122.895 118.700 -0.803 0.000 2.284 385 N HA 0.229 5.004 4.740 0.059 0.000 0.289 385 N C -1.147 173.823 175.510 -0.900 0.000 1.179 385 N CA -0.610 52.057 53.050 -0.638 0.000 0.774 385 N CB 2.459 40.771 38.487 -0.290 0.000 1.548 385 N HN 0.740 nan 8.380 nan 0.000 0.473 386 I N 0.000 120.280 120.570 -0.483 0.000 2.984 386 I HA 0.000 4.205 4.170 0.059 0.000 0.288 386 I CA 0.000 61.142 61.300 -0.263 0.000 1.566 386 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494