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 3qk7_1_B DATA FIRST_RESID 5 DATA SEQUENCE RTDAIALAYP SRPRVLNNST FLEXISWIGI ELGKRGLDLL LIPDEPGEKY DATA SEQUENCE QSLIHLVETR RVDALIVAHT QPEDFRLQYL QKQNFPFLAL GRSHLPKPYA DATA SEQUENCE WFDFDNHAGA SLAVKRLLEL GHQRIAFVST DARISYVDQR LQGYVQTXSE DATA SEQUENCE AGLXPLAGYL QKADPTRPGG YLAASRLLAL EVPPTAIITD CNXLGDGVAS DATA SEQUENCE ALDKAGLLGG EGISLIAYDG LPDDSLLDIA VTPIVQNTRT SVGKQIASXI DATA SEQUENCE CDLLGGKDPK ELQVLWQPEI GEGETDGVNR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.306 176.300 0.009 0.000 0.893 5 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 5 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 6 T N -2.230 112.334 114.554 0.017 0.000 2.990 6 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 6 T C -0.081 174.635 174.700 0.026 0.000 1.041 6 T CA 0.579 62.696 62.100 0.028 0.000 1.010 6 T CB 0.216 69.112 68.868 0.047 0.000 1.003 6 T HN 0.192 nan 8.240 nan 0.000 0.499 7 D N 1.130 121.542 120.400 0.020 0.000 2.911 7 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 7 D C -0.006 176.311 176.300 0.028 0.000 1.164 7 D CA 1.083 55.093 54.000 0.018 0.000 0.782 7 D CB -1.583 39.225 40.800 0.013 0.000 1.094 7 D HN 0.921 nan 8.370 nan 0.000 0.425 8 A N -0.037 122.807 122.820 0.041 0.000 2.386 8 A HA 0.734 5.054 4.320 -0.000 0.000 0.311 8 A C -0.553 177.074 177.584 0.071 0.000 1.068 8 A CA -0.615 51.454 52.037 0.053 0.000 0.743 8 A CB 1.542 20.578 19.000 0.060 0.000 1.258 8 A HN 0.083 nan 8.150 nan 0.000 0.429 9 I N 1.136 121.751 120.570 0.074 0.000 2.569 9 I HA 0.647 4.817 4.170 -0.000 0.000 0.296 9 I C 0.412 176.593 176.117 0.106 0.000 1.028 9 I CA -0.545 60.812 61.300 0.095 0.000 1.082 9 I CB 1.406 39.452 38.000 0.076 0.000 1.264 9 I HN 0.777 nan 8.210 nan 0.000 0.429 10 A N 6.158 129.060 122.820 0.136 0.000 2.324 10 A HA 0.798 5.118 4.320 -0.000 0.000 0.330 10 A C -1.039 176.630 177.584 0.141 0.000 1.165 10 A CA -0.528 51.588 52.037 0.132 0.000 0.813 10 A CB 1.454 20.535 19.000 0.135 0.000 1.197 10 A HN 0.679 nan 8.150 nan 0.000 0.484 11 L N 2.058 123.368 121.223 0.144 0.000 2.313 11 L HA 0.767 5.107 4.340 -0.000 0.000 0.283 11 L C 0.002 177.016 176.870 0.240 0.000 1.013 11 L CA -0.084 54.860 54.840 0.174 0.000 0.816 11 L CB 1.620 43.761 42.059 0.137 0.000 1.236 11 L HN 0.794 nan 8.230 nan 0.000 0.419 12 A N 5.063 128.029 122.820 0.243 0.000 2.291 12 A HA 0.666 4.986 4.320 -0.000 0.000 0.311 12 A C -1.508 176.281 177.584 0.341 0.000 1.224 12 A CA -0.380 51.793 52.037 0.228 0.000 0.821 12 A CB 0.435 19.514 19.000 0.132 0.000 1.172 12 A HN 0.751 nan 8.150 nan 0.000 0.494 13 Y N 1.631 122.050 120.300 0.198 0.000 2.524 13 Y HA 0.846 5.396 4.550 -0.000 0.000 0.347 13 Y C -3.068 172.971 175.900 0.232 0.000 1.005 13 Y CA -3.041 55.219 58.100 0.266 0.000 1.025 13 Y CB 1.719 40.435 38.460 0.426 0.000 1.275 13 Y HN 0.412 nan 8.280 nan 0.000 0.460 14 P HA 0.103 nan 4.420 nan 0.000 0.278 14 P C 0.272 177.572 177.300 0.000 0.000 1.238 14 P CA -0.257 62.862 63.100 0.033 0.000 0.794 14 P CB 2.035 33.789 31.700 0.090 0.000 0.955 15 S N 2.043 117.696 115.700 -0.078 0.000 2.414 15 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 15 S C 0.958 175.570 174.600 0.020 0.000 1.022 15 S CA 0.318 58.509 58.200 -0.016 0.000 0.958 15 S CB -0.033 63.137 63.200 -0.051 0.000 0.797 15 S HN 0.385 nan 8.310 nan 0.000 0.493 16 R N 2.291 122.783 120.500 -0.013 0.000 2.562 16 R HA 0.460 4.800 4.340 -0.000 0.000 0.298 16 R C -3.022 173.251 176.300 -0.044 0.000 0.961 16 R CA -2.118 53.966 56.100 -0.027 0.000 0.881 16 R CB 1.361 31.638 30.300 -0.038 0.000 1.159 16 R HN 0.231 nan 8.270 nan 0.000 0.450 17 P HA 0.123 nan 4.420 nan 0.000 0.282 17 P C -0.041 177.230 177.300 -0.050 0.000 1.274 17 P CA -0.257 62.806 63.100 -0.062 0.000 0.770 17 P CB 0.804 32.455 31.700 -0.082 0.000 0.867 18 R N 2.192 122.683 120.500 -0.015 0.000 2.211 18 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 18 R C 1.392 177.696 176.300 0.007 0.000 1.144 18 R CA 1.194 57.304 56.100 0.017 0.000 0.992 18 R CB -1.405 28.912 30.300 0.028 0.000 0.869 18 R HN 0.263 nan 8.270 nan 0.000 0.462 19 V N 0.376 120.276 119.914 -0.023 0.000 2.970 19 V HA -0.043 4.077 4.120 -0.000 0.000 0.260 19 V C 1.421 177.495 176.094 -0.034 0.000 1.100 19 V CA 1.151 63.438 62.300 -0.020 0.000 1.122 19 V CB -0.075 31.731 31.823 -0.029 0.000 0.721 19 V HN 0.377 nan 8.190 nan 0.000 0.483 20 L N 0.184 121.354 121.223 -0.089 0.000 2.529 20 L HA 0.332 4.672 4.340 -0.000 0.000 0.223 20 L C 0.788 177.587 176.870 -0.118 0.000 1.113 20 L CA 0.629 55.376 54.840 -0.155 0.000 0.861 20 L CB -0.243 41.581 42.059 -0.392 0.000 1.012 20 L HN 0.300 nan 8.230 nan 0.000 0.461 21 N N 1.146 119.837 118.700 -0.015 0.000 3.083 21 N HA 0.134 4.874 4.740 -0.000 0.000 0.260 21 N C -0.573 175.051 175.510 0.189 0.000 1.163 21 N CA -0.090 53.037 53.050 0.129 0.000 1.060 21 N CB -0.139 38.489 38.487 0.235 0.000 1.345 21 N HN 0.389 nan 8.380 nan 0.000 0.515 22 N N -1.825 116.996 118.700 0.202 0.000 0.000 22 N HA 0.233 4.973 4.740 -0.000 0.000 0.000 22 N C 1.069 176.683 175.510 0.174 0.000 0.000 22 N CA -0.798 52.346 53.050 0.158 0.000 0.000 22 N CB 0.199 38.751 38.487 0.108 0.000 0.000 22 N HN -0.070 nan 8.380 nan 0.000 0.000 23 S N -1.105 114.665 115.700 0.116 0.000 2.381 23 S HA -0.241 4.229 4.470 -0.000 0.000 0.230 23 S C 1.297 175.964 174.600 0.111 0.000 1.052 23 S CA 2.425 60.682 58.200 0.096 0.000 1.068 23 S CB -1.174 62.070 63.200 0.073 0.000 0.918 23 S HN 0.693 nan 8.310 nan 0.000 0.448 24 T N 0.971 115.603 114.554 0.129 0.000 2.777 24 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 24 T C 1.367 176.175 174.700 0.179 0.000 1.040 24 T CA 1.308 63.490 62.100 0.138 0.000 1.141 24 T CB -0.582 68.360 68.868 0.123 0.000 0.868 24 T HN 0.473 nan 8.240 nan 0.000 0.444 25 F N 1.670 121.649 119.950 0.049 0.000 2.075 25 F HA 0.011 4.538 4.527 -0.000 0.000 0.297 25 F C 2.088 177.880 175.800 -0.014 0.000 1.113 25 F CA 0.739 58.752 58.000 0.023 0.000 1.218 25 F CB -0.642 38.388 39.000 0.050 0.000 0.984 25 F HN 0.024 nan 8.300 nan 0.000 0.472 26 L N 0.071 121.298 121.223 0.007 0.000 2.081 26 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 26 L C 1.464 178.277 176.870 -0.095 0.000 1.080 26 L CA 1.213 55.991 54.840 -0.104 0.000 0.754 26 L CB -0.490 41.564 42.059 -0.007 0.000 0.893 26 L HN 0.237 nan 8.230 nan 0.000 0.433 30 S N 0.640 116.252 115.700 -0.146 0.000 2.359 30 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 30 S C 1.374 175.825 174.600 -0.248 0.000 1.039 30 S CA 2.390 60.462 58.200 -0.215 0.000 1.042 30 S CB -0.318 62.720 63.200 -0.270 0.000 0.915 30 S HN 0.445 nan 8.310 nan 0.000 0.439 31 W N 1.243 122.522 121.300 -0.034 0.000 2.425 31 W HA 0.135 4.795 4.660 0.000 0.000 0.277 31 W C 1.989 178.503 176.519 -0.009 0.000 1.231 31 W CA -0.005 57.335 57.345 -0.009 0.000 1.248 31 W CB -0.435 29.034 29.460 0.015 0.000 1.117 31 W HN 0.258 nan 8.180 nan 0.000 0.568 32 I N 0.135 120.797 120.570 0.153 0.000 2.179 32 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 32 I C 2.757 178.897 176.117 0.038 0.000 1.088 32 I CA 1.686 63.036 61.300 0.083 0.000 1.357 32 I CB -1.164 36.856 38.000 0.035 0.000 1.051 32 I HN 0.061 nan 8.210 nan 0.000 0.409 33 G N 1.234 110.025 108.800 -0.017 0.000 2.514 33 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 33 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 33 G C 1.660 176.536 174.900 -0.041 0.000 1.198 33 G CA 1.134 46.209 45.100 -0.043 0.000 0.780 33 G HN 0.355 nan 8.290 nan 0.000 0.565 34 I N 0.480 121.002 120.570 -0.081 0.000 2.226 34 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 34 I C 2.807 178.950 176.117 0.044 0.000 1.100 34 I CA 1.102 62.357 61.300 -0.075 0.000 1.374 34 I CB -0.142 37.712 38.000 -0.243 0.000 1.057 34 I HN 0.102 nan 8.210 nan 0.000 0.413 35 E N 0.785 121.054 120.200 0.114 0.000 2.028 35 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 35 E C 2.397 179.033 176.600 0.060 0.000 0.984 35 E CA 1.033 57.503 56.400 0.116 0.000 0.800 35 E CB -0.470 29.316 29.700 0.143 0.000 0.758 35 E HN 0.461 nan 8.360 nan 0.000 0.448 36 L N 0.585 121.835 121.223 0.045 0.000 2.089 36 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 36 L C 2.426 179.309 176.870 0.021 0.000 1.079 36 L CA 1.475 56.332 54.840 0.028 0.000 0.758 36 L CB -0.923 41.152 42.059 0.025 0.000 0.891 36 L HN 0.222 nan 8.230 nan 0.000 0.433 37 G N -0.034 108.776 108.800 0.017 0.000 2.433 37 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 37 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 37 G C 1.574 176.483 174.900 0.015 0.000 1.186 37 G CA 0.490 45.596 45.100 0.009 0.000 0.779 37 G HN 0.300 nan 8.290 nan 0.000 0.543 38 K N -0.026 120.390 120.400 0.026 0.000 2.442 38 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 38 K C 1.678 178.291 176.600 0.021 0.000 1.045 38 K CA 0.614 56.919 56.287 0.030 0.000 0.937 38 K CB -0.004 32.526 32.500 0.050 0.000 0.757 38 K HN 0.177 nan 8.250 nan 0.000 0.474 39 R N -0.632 119.879 120.500 0.017 0.000 2.629 39 R HA 0.097 4.437 4.340 -0.000 0.000 0.386 39 R C 0.165 176.469 176.300 0.007 0.000 1.071 39 R CA 0.330 56.436 56.100 0.010 0.000 1.104 39 R CB 1.268 31.572 30.300 0.007 0.000 1.370 39 R HN 0.245 nan 8.270 nan 0.000 0.574 40 G N 1.864 110.669 108.800 0.008 0.000 2.246 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 40 G C -0.196 174.709 174.900 0.008 0.000 1.055 40 G CA 0.155 45.259 45.100 0.007 0.000 0.851 40 G HN 0.197 nan 8.290 nan 0.000 0.500 41 L N 0.055 121.284 121.223 0.011 0.000 2.386 41 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 41 L C -0.255 176.625 176.870 0.018 0.000 0.993 41 L CA -1.242 53.607 54.840 0.015 0.000 0.819 41 L CB 1.672 43.741 42.059 0.017 0.000 1.294 41 L HN -0.023 nan 8.230 nan 0.000 0.414 42 D N 2.068 122.482 120.400 0.022 0.000 2.344 42 D HA 0.346 4.986 4.640 -0.000 0.000 0.244 42 D C -0.684 175.635 176.300 0.032 0.000 1.134 42 D CA -0.146 53.868 54.000 0.024 0.000 0.930 42 D CB 2.329 43.147 40.800 0.028 0.000 1.175 42 D HN 0.093 nan 8.370 nan 0.000 0.437 43 L N 2.711 123.952 121.223 0.029 0.000 2.345 43 L HA 0.302 4.642 4.340 -0.000 0.000 0.274 43 L C -1.447 175.452 176.870 0.047 0.000 0.999 43 L CA -0.597 54.266 54.840 0.038 0.000 0.849 43 L CB 0.960 43.033 42.059 0.023 0.000 1.220 43 L HN 0.137 nan 8.230 nan 0.000 0.422 44 L N 4.783 126.045 121.223 0.065 0.000 2.350 44 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 44 L C -0.485 176.441 176.870 0.093 0.000 1.099 44 L CA 0.077 54.961 54.840 0.074 0.000 0.808 44 L CB 1.435 43.542 42.059 0.081 0.000 1.149 44 L HN 0.556 nan 8.230 nan 0.000 0.442 45 L N 5.028 126.312 121.223 0.101 0.000 2.313 45 L HA 0.558 4.898 4.340 -0.000 0.000 0.283 45 L C -0.463 176.483 176.870 0.128 0.000 1.013 45 L CA -0.103 54.828 54.840 0.151 0.000 0.816 45 L CB 1.210 43.371 42.059 0.170 0.000 1.236 45 L HN 0.493 nan 8.230 nan 0.000 0.419 46 I N 3.479 124.125 120.570 0.127 0.000 2.668 46 I HA 0.465 4.635 4.170 -0.000 0.000 0.276 46 I C -2.526 173.554 176.117 -0.060 0.000 1.139 46 I CA -1.743 59.584 61.300 0.046 0.000 1.133 46 I CB 1.046 39.076 38.000 0.050 0.000 1.327 46 I HN 0.350 nan 8.210 nan 0.000 0.520 47 P HA 0.080 nan 4.420 nan 0.000 0.268 47 P C -0.642 176.487 177.300 -0.286 0.000 1.204 47 P CA 0.178 62.917 63.100 -0.601 0.000 0.768 47 P CB 1.028 32.373 31.700 -0.592 0.000 0.842 48 D N 1.717 121.968 120.400 -0.249 0.000 2.312 48 D HA 0.080 4.720 4.640 -0.000 0.000 0.252 48 D C 0.160 176.388 176.300 -0.121 0.000 1.150 48 D CA -0.110 53.822 54.000 -0.113 0.000 0.870 48 D CB 0.376 41.163 40.800 -0.021 0.000 1.153 48 D HN 0.231 nan 8.370 nan 0.000 0.457 49 E N 2.986 123.122 120.200 -0.107 0.000 2.467 49 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 49 E C -1.998 174.530 176.600 -0.121 0.000 1.020 49 E CA -1.135 55.204 56.400 -0.102 0.000 0.945 49 E CB 0.460 30.102 29.700 -0.096 0.000 0.942 49 E HN 0.329 nan 8.360 nan 0.000 0.449 50 P HA 0.087 nan 4.420 nan 0.000 0.268 50 P C 0.018 177.236 177.300 -0.136 0.000 1.205 50 P CA 0.357 63.393 63.100 -0.106 0.000 0.771 50 P CB 0.714 32.368 31.700 -0.077 0.000 0.858 51 G N 1.224 109.927 108.800 -0.161 0.000 2.155 51 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.130 51 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.130 51 G C 0.305 175.054 174.900 -0.253 0.000 1.027 51 G CA 0.078 45.073 45.100 -0.174 0.000 0.705 51 G HN 0.505 nan 8.290 nan 0.000 0.496 52 E N -0.914 119.076 120.200 -0.351 0.000 3.426 52 E HA -0.252 4.098 4.350 -0.000 0.000 0.291 52 E C 0.857 177.014 176.600 -0.739 0.000 0.898 52 E CA 1.718 57.814 56.400 -0.506 0.000 0.970 52 E CB -0.566 28.993 29.700 -0.235 0.000 1.489 52 E HN 0.763 nan 8.360 nan 0.000 0.461 53 K N -0.213 119.834 120.400 -0.588 0.000 2.118 53 K HA 0.352 4.672 4.320 -0.000 0.000 0.264 53 K C -0.242 175.983 176.600 -0.626 0.000 1.000 53 K CA -0.192 55.815 56.287 -0.466 0.000 0.929 53 K CB 0.520 32.877 32.500 -0.238 0.000 1.021 53 K HN 0.011 nan 8.250 nan 0.000 0.463 54 Y N 0.963 121.221 120.300 -0.070 0.000 2.629 54 Y HA 0.112 4.662 4.550 0.000 0.000 0.282 54 Y C 1.187 177.038 175.900 -0.082 0.000 0.994 54 Y CA -0.355 57.704 58.100 -0.069 0.000 1.126 54 Y CB 0.518 38.942 38.460 -0.061 0.000 1.187 54 Y HN 0.641 nan 8.280 nan 0.000 0.600 55 Q N -0.032 119.776 119.800 0.013 0.000 2.112 55 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 55 Q C 2.058 178.080 176.000 0.036 0.000 0.987 55 Q CA 2.441 58.250 55.803 0.010 0.000 0.858 55 Q CB 0.068 28.792 28.738 -0.024 0.000 0.905 55 Q HN 0.470 nan 8.270 nan 0.000 0.420 56 S N 0.739 116.453 115.700 0.024 0.000 2.353 56 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 56 S C 1.752 176.390 174.600 0.063 0.000 1.035 56 S CA 1.288 59.510 58.200 0.037 0.000 1.025 56 S CB -0.439 62.770 63.200 0.015 0.000 0.902 56 S HN 0.319 nan 8.310 nan 0.000 0.440 57 L N 2.242 123.492 121.223 0.045 0.000 2.017 57 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 57 L C 1.938 178.788 176.870 -0.032 0.000 1.073 57 L CA 1.462 56.303 54.840 0.002 0.000 0.745 57 L CB -0.941 41.105 42.059 -0.022 0.000 0.894 57 L HN 0.290 nan 8.230 nan 0.000 0.432 58 I N -0.616 119.923 120.570 -0.052 0.000 2.118 58 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 58 I C 2.645 178.775 176.117 0.022 0.000 1.070 58 I CA 1.869 63.133 61.300 -0.058 0.000 1.327 58 I CB -0.857 37.089 38.000 -0.090 0.000 1.034 58 I HN 0.498 nan 8.210 nan 0.000 0.405 59 H N 0.918 119.972 119.070 -0.027 0.000 2.321 59 H HA -0.237 4.319 4.556 0.000 0.000 0.295 59 H C 2.259 177.575 175.328 -0.019 0.000 1.102 59 H CA 2.026 58.066 56.048 -0.012 0.000 1.266 59 H CB -0.002 29.756 29.762 -0.007 0.000 1.363 59 H HN 0.138 nan 8.280 nan 0.000 0.492 60 L N 0.330 121.575 121.223 0.037 0.000 2.131 60 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 60 L C 2.704 179.483 176.870 -0.151 0.000 1.092 60 L CA 0.840 55.667 54.840 -0.022 0.000 0.759 60 L CB -0.550 41.516 42.059 0.013 0.000 0.903 60 L HN 0.103 nan 8.230 nan 0.000 0.435 61 V N -1.178 118.594 119.914 -0.236 0.000 2.273 61 V HA -0.213 3.907 4.120 -0.000 0.000 0.242 61 V C 2.309 178.315 176.094 -0.146 0.000 1.035 61 V CA 1.433 63.500 62.300 -0.388 0.000 1.013 61 V CB -0.518 31.072 31.823 -0.388 0.000 0.652 61 V HN 0.372 nan 8.190 nan 0.000 0.452 62 E N -0.036 120.110 120.200 -0.091 0.000 2.114 62 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 62 E C 2.246 178.790 176.600 -0.092 0.000 1.008 62 E CA 1.982 58.343 56.400 -0.065 0.000 0.810 62 E CB -0.280 29.383 29.700 -0.061 0.000 0.739 62 E HN 0.467 nan 8.360 nan 0.000 0.456 63 T N -0.740 113.706 114.554 -0.181 0.000 2.995 63 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 63 T C 0.302 174.978 174.700 -0.039 0.000 1.091 63 T CA 0.309 62.309 62.100 -0.168 0.000 1.128 63 T CB -0.034 68.628 68.868 -0.343 0.000 0.891 63 T HN 0.166 nan 8.240 nan 0.000 0.492 64 R N -0.075 120.434 120.500 0.014 0.000 3.531 64 R HA -0.179 4.161 4.340 -0.000 0.000 0.280 64 R C 1.113 177.483 176.300 0.116 0.000 1.130 64 R CA 0.489 56.664 56.100 0.126 0.000 0.757 64 R CB -1.155 29.214 30.300 0.115 0.000 1.218 64 R HN 0.302 nan 8.270 nan 0.000 0.454 65 R N 0.699 121.254 120.500 0.091 0.000 2.275 65 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 65 R C 0.729 177.099 176.300 0.117 0.000 0.989 65 R CA 1.184 57.337 56.100 0.088 0.000 1.016 65 R CB 0.596 30.943 30.300 0.079 0.000 0.918 65 R HN 0.222 nan 8.270 nan 0.000 0.473 66 V N -3.074 116.948 119.914 0.182 0.000 2.914 66 V HA 0.389 4.509 4.120 -0.000 0.000 0.314 66 V C -0.289 175.952 176.094 0.245 0.000 1.084 66 V CA -0.975 61.444 62.300 0.197 0.000 0.963 66 V CB 2.230 34.177 31.823 0.207 0.000 1.025 66 V HN -0.139 nan 8.190 nan 0.000 0.432 67 D N 1.590 122.061 120.400 0.118 0.000 2.323 67 D HA 0.496 5.136 4.640 -0.000 0.000 0.209 67 D C 0.639 176.872 176.300 -0.112 0.000 0.973 67 D CA 1.743 55.738 54.000 -0.009 0.000 0.874 67 D CB 1.005 41.791 40.800 -0.022 0.000 0.930 67 D HN 1.115 nan 8.370 nan 0.000 0.521 68 A N -0.307 122.561 122.820 0.081 0.000 2.567 68 A HA 0.483 4.803 4.320 -0.000 0.000 0.291 68 A C -1.928 175.847 177.584 0.318 0.000 1.048 68 A CA -0.631 51.484 52.037 0.130 0.000 0.661 68 A CB 0.936 19.948 19.000 0.021 0.000 1.288 68 A HN -0.016 nan 8.150 nan 0.000 0.424 69 L N 1.045 122.499 121.223 0.385 0.000 2.334 69 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 69 L C -0.774 176.260 176.870 0.273 0.000 1.013 69 L CA -0.408 54.623 54.840 0.318 0.000 0.816 69 L CB 1.404 43.651 42.059 0.314 0.000 1.278 69 L HN 0.695 nan 8.230 nan 0.000 0.431 70 I N 3.378 124.076 120.570 0.214 0.000 2.362 70 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 70 I C -0.433 175.804 176.117 0.201 0.000 0.994 70 I CA -0.680 60.744 61.300 0.206 0.000 1.158 70 I CB 2.038 40.132 38.000 0.157 0.000 1.315 70 I HN 0.120 nan 8.210 nan 0.000 0.451 71 V N 6.253 126.299 119.914 0.219 0.000 2.347 71 V HA 0.582 4.702 4.120 -0.000 0.000 0.280 71 V C 0.517 176.729 176.094 0.197 0.000 1.021 71 V CA -0.415 61.992 62.300 0.178 0.000 0.847 71 V CB 1.272 33.156 31.823 0.102 0.000 0.990 71 V HN 0.835 nan 8.190 nan 0.000 0.444 72 A N 3.586 126.534 122.820 0.213 0.000 2.269 72 A HA 0.701 5.021 4.320 -0.000 0.000 0.319 72 A C 0.356 178.052 177.584 0.186 0.000 1.110 72 A CA -0.414 51.739 52.037 0.195 0.000 0.847 72 A CB 0.084 19.243 19.000 0.265 0.000 1.161 72 A HN 1.032 nan 8.150 nan 0.000 0.497 73 H N -0.018 119.190 119.070 0.230 0.000 2.604 73 H HA -0.127 4.429 4.556 -0.000 0.000 0.324 73 H C 0.478 175.867 175.328 0.102 0.000 1.068 73 H CA 1.029 57.153 56.048 0.127 0.000 1.091 73 H CB -2.136 27.653 29.762 0.046 0.000 1.611 73 H HN 0.948 nan 8.280 nan 0.000 0.387 74 T N -0.604 114.075 114.554 0.209 0.000 2.794 74 T HA 0.429 4.779 4.350 -0.000 0.000 0.296 74 T C 0.606 175.353 174.700 0.078 0.000 0.949 74 T CA -0.779 61.398 62.100 0.129 0.000 1.101 74 T CB 1.978 70.923 68.868 0.128 0.000 0.905 74 T HN 0.396 nan 8.240 nan 0.000 0.516 75 Q N 3.514 123.344 119.800 0.050 0.000 2.260 75 Q HA 0.244 4.584 4.340 -0.000 0.000 0.238 75 Q C -1.584 174.426 176.000 0.017 0.000 0.948 75 Q CA -2.335 53.480 55.803 0.021 0.000 0.895 75 Q CB 1.074 29.832 28.738 0.034 0.000 1.218 75 Q HN 0.406 nan 8.270 nan 0.000 0.470 76 P HA -0.199 nan 4.420 nan 0.000 0.215 76 P C -0.415 176.919 177.300 0.057 0.000 1.163 76 P CA 1.529 64.643 63.100 0.024 0.000 0.894 76 P CB 0.314 32.022 31.700 0.014 0.000 0.791 77 E N 0.074 120.307 120.200 0.055 0.000 2.376 77 E HA 0.146 4.496 4.350 -0.000 0.000 0.236 77 E C -0.755 175.874 176.600 0.048 0.000 0.962 77 E CA -0.170 56.266 56.400 0.060 0.000 0.768 77 E CB 0.208 29.951 29.700 0.073 0.000 1.236 77 E HN 0.139 nan 8.360 nan 0.000 0.431 78 D N 2.358 122.764 120.400 0.009 0.000 2.329 78 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 78 D C 0.454 176.731 176.300 -0.038 0.000 1.088 78 D CA -0.535 53.464 54.000 -0.003 0.000 0.835 78 D CB 0.584 41.358 40.800 -0.044 0.000 1.078 78 D HN 0.203 nan 8.370 nan 0.000 0.495 79 F N 4.875 124.738 119.950 -0.145 0.000 2.325 79 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 79 F C 1.991 177.593 175.800 -0.330 0.000 1.090 79 F CA 0.986 58.871 58.000 -0.192 0.000 1.392 79 F CB 0.244 39.172 39.000 -0.120 0.000 1.053 79 F HN 0.332 nan 8.300 nan 0.000 0.521 80 R N 0.286 120.476 120.500 -0.517 0.000 2.080 80 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 80 R C 2.256 178.239 176.300 -0.528 0.000 1.137 80 R CA 2.175 57.920 56.100 -0.592 0.000 0.943 80 R CB -0.856 29.180 30.300 -0.440 0.000 0.846 80 R HN 0.337 nan 8.270 nan 0.000 0.431 81 L N 0.655 121.585 121.223 -0.488 0.000 1.989 81 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 81 L C 2.643 179.180 176.870 -0.555 0.000 1.071 81 L CA 1.555 56.003 54.840 -0.653 0.000 0.749 81 L CB -0.657 41.122 42.059 -0.467 0.000 0.890 81 L HN 0.258 nan 8.230 nan 0.000 0.431 82 Q N -0.939 118.608 119.800 -0.422 0.000 2.077 82 Q HA -0.294 4.046 4.340 -0.000 0.000 0.206 82 Q C 2.127 177.883 176.000 -0.406 0.000 0.989 82 Q CA 2.397 57.992 55.803 -0.346 0.000 0.853 82 Q CB -0.448 28.140 28.738 -0.251 0.000 0.907 82 Q HN 0.441 nan 8.270 nan 0.000 0.418 83 Y N 0.738 120.553 120.300 -0.808 0.000 2.097 83 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 83 Y C 1.862 177.522 175.900 -0.399 0.000 1.152 83 Y CA 1.288 58.971 58.100 -0.696 0.000 1.136 83 Y CB -0.343 37.548 38.460 -0.948 0.000 0.975 83 Y HN 0.064 nan 8.280 nan 0.000 0.498 84 L N 0.879 121.844 121.223 -0.430 0.000 2.013 84 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 84 L C 2.643 179.445 176.870 -0.113 0.000 1.073 84 L CA 2.285 56.916 54.840 -0.349 0.000 0.753 84 L CB -1.661 40.069 42.059 -0.549 0.000 0.890 84 L HN 0.475 nan 8.230 nan 0.000 0.432 85 Q N -0.428 119.332 119.800 -0.066 0.000 2.061 85 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 85 Q C 2.289 178.286 176.000 -0.005 0.000 0.984 85 Q CA 1.957 57.859 55.803 0.165 0.000 0.846 85 Q CB -0.167 28.664 28.738 0.154 0.000 0.902 85 Q HN 0.323 nan 8.270 nan 0.000 0.421 86 K N -0.332 119.983 120.400 -0.142 0.000 2.362 86 K HA -0.181 4.139 4.320 -0.000 0.000 0.200 86 K C 1.401 177.890 176.600 -0.186 0.000 1.046 86 K CA 1.206 57.402 56.287 -0.151 0.000 0.952 86 K CB 0.205 32.602 32.500 -0.171 0.000 0.753 86 K HN 0.168 nan 8.250 nan 0.000 0.466 87 Q N 0.363 120.002 119.800 -0.269 0.000 2.282 87 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 87 Q C -0.217 175.769 176.000 -0.025 0.000 0.878 87 Q CA 0.059 55.728 55.803 -0.224 0.000 0.944 87 Q CB 0.163 28.624 28.738 -0.461 0.000 1.100 87 Q HN 0.286 nan 8.270 nan 0.000 0.509 88 N N -0.459 118.253 118.700 0.020 0.000 2.747 88 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 88 N C -1.262 174.319 175.510 0.118 0.000 1.107 88 N CA 0.042 53.132 53.050 0.066 0.000 0.707 88 N CB -1.012 37.489 38.487 0.023 0.000 1.054 88 N HN 0.214 nan 8.380 nan 0.000 0.555 89 F N 1.479 121.450 119.950 0.034 0.000 2.404 89 F HA 0.467 4.994 4.527 -0.000 0.000 0.345 89 F C -1.769 174.134 175.800 0.172 0.000 1.110 89 F CA -1.779 56.264 58.000 0.071 0.000 1.130 89 F CB 0.913 39.938 39.000 0.042 0.000 1.129 89 F HN -0.018 nan 8.300 nan 0.000 0.500 90 P HA 0.121 nan 4.420 nan 0.000 0.264 90 P C -1.341 176.067 177.300 0.180 0.000 1.193 90 P CA 0.522 63.545 63.100 -0.127 0.000 0.763 90 P CB 0.098 31.628 31.700 -0.284 0.000 0.810 91 F N 2.126 122.122 119.950 0.077 0.000 2.693 91 F HA 0.720 5.247 4.527 -0.000 0.000 0.309 91 F C -2.318 173.562 175.800 0.132 0.000 1.129 91 F CA -1.575 56.507 58.000 0.135 0.000 0.948 91 F CB 1.033 40.138 39.000 0.174 0.000 1.315 91 F HN 0.109 nan 8.300 nan 0.000 0.447 92 L N 2.812 124.254 121.223 0.364 0.000 2.381 92 L HA 0.918 5.258 4.340 -0.000 0.000 0.274 92 L C -1.009 176.122 176.870 0.435 0.000 0.988 92 L CA -0.693 54.320 54.840 0.288 0.000 0.824 92 L CB 1.678 43.830 42.059 0.153 0.000 1.263 92 L HN 1.067 nan 8.230 nan 0.000 0.410 93 A N 4.948 128.079 122.820 0.518 0.000 2.274 93 A HA 0.611 4.931 4.320 -0.000 0.000 0.309 93 A C -0.787 177.026 177.584 0.382 0.000 1.226 93 A CA -0.461 51.859 52.037 0.472 0.000 0.853 93 A CB 0.318 19.667 19.000 0.581 0.000 1.146 93 A HN 0.599 nan 8.150 nan 0.000 0.518 94 L N 3.375 124.770 121.223 0.285 0.000 2.399 94 L HA 0.532 4.872 4.340 -0.000 0.000 0.257 94 L C 0.993 177.981 176.870 0.197 0.000 1.236 94 L CA 1.296 56.268 54.840 0.221 0.000 1.144 94 L CB -0.896 41.279 42.059 0.193 0.000 1.379 94 L HN 1.199 nan 8.230 nan 0.000 0.414 95 G N 2.078 110.996 108.800 0.197 0.000 2.353 95 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.615 95 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.615 95 G C -0.768 174.223 174.900 0.152 0.000 1.280 95 G CA -1.071 44.126 45.100 0.162 0.000 1.000 95 G HN 0.315 nan 8.290 nan 0.000 0.516 96 R N -0.936 119.590 120.500 0.044 0.000 2.919 96 R HA 0.905 5.245 4.340 -0.000 0.000 0.260 96 R C -0.113 176.215 176.300 0.046 0.000 1.067 96 R CA -0.262 55.832 56.100 -0.009 0.000 1.003 96 R CB 2.098 32.186 30.300 -0.353 0.000 1.192 96 R HN 0.885 nan 8.270 nan 0.000 0.488 97 S N -1.243 114.502 115.700 0.076 0.000 2.661 97 S HA 0.183 4.653 4.470 -0.000 0.000 0.268 97 S C -1.866 172.768 174.600 0.056 0.000 1.162 97 S CA -0.736 57.472 58.200 0.013 0.000 0.817 97 S CB 1.226 64.387 63.200 -0.066 0.000 1.141 97 S HN 0.697 nan 8.310 nan 0.000 0.477 98 H N 2.066 121.097 119.070 -0.064 0.000 2.641 98 H HA 0.551 5.107 4.556 -0.000 0.000 0.295 98 H C -1.226 174.069 175.328 -0.055 0.000 1.070 98 H CA -0.658 55.375 56.048 -0.025 0.000 1.257 98 H CB 0.248 30.007 29.762 -0.006 0.000 1.393 98 H HN 0.232 nan 8.280 nan 0.000 0.464 99 L N 6.846 128.089 121.223 0.034 0.000 2.354 99 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 99 L C -1.337 175.536 176.870 0.005 0.000 1.005 99 L CA -2.000 52.796 54.840 -0.074 0.000 0.819 99 L CB 1.774 43.771 42.059 -0.103 0.000 1.311 99 L HN 0.686 nan 8.230 nan 0.000 0.423 100 P HA 0.008 nan 4.420 nan 0.000 0.234 100 P C -0.175 177.170 177.300 0.076 0.000 1.167 100 P CA 0.829 63.936 63.100 0.012 0.000 0.763 100 P CB 0.716 32.407 31.700 -0.015 0.000 0.835 101 K N -0.181 120.291 120.400 0.120 0.000 2.551 101 K HA 0.357 4.677 4.320 -0.000 0.000 0.269 101 K C -2.927 173.817 176.600 0.241 0.000 0.949 101 K CA -2.265 54.108 56.287 0.143 0.000 0.849 101 K CB 2.373 34.936 32.500 0.104 0.000 1.411 101 K HN -0.213 nan 8.250 nan 0.000 0.432 102 P HA -0.068 nan 4.420 nan 0.000 0.265 102 P C -1.316 176.144 177.300 0.267 0.000 1.187 102 P CA 0.533 63.764 63.100 0.218 0.000 0.766 102 P CB 0.023 31.776 31.700 0.089 0.000 0.820 103 Y N -0.926 119.447 120.300 0.122 0.000 2.615 103 Y HA 0.729 5.279 4.550 -0.000 0.000 0.341 103 Y C -0.885 175.023 175.900 0.013 0.000 1.089 103 Y CA -1.904 56.211 58.100 0.025 0.000 1.049 103 Y CB 0.748 39.309 38.460 0.169 0.000 1.296 103 Y HN 0.464 nan 8.280 nan 0.000 0.470 104 A N 3.518 126.263 122.820 -0.125 0.000 2.404 104 A HA 0.508 4.828 4.320 -0.000 0.000 0.273 104 A C -0.745 176.875 177.584 0.059 0.000 1.144 104 A CA -0.339 51.586 52.037 -0.186 0.000 0.806 104 A CB -0.488 18.391 19.000 -0.202 0.000 1.080 104 A HN 0.832 nan 8.150 nan 0.000 0.509 105 W N 1.258 122.481 121.300 -0.128 0.000 3.031 105 W HA 0.726 5.386 4.660 -0.000 0.000 0.337 105 W C -2.353 174.204 176.519 0.064 0.000 1.187 105 W CA -1.630 55.723 57.345 0.013 0.000 1.166 105 W CB 1.116 30.559 29.460 -0.028 0.000 1.437 105 W HN 0.511 nan 8.180 nan 0.000 0.551 106 F N 3.115 123.213 119.950 0.248 0.000 2.539 106 F HA 0.516 5.043 4.527 -0.000 0.000 0.328 106 F C -1.553 174.300 175.800 0.088 0.000 1.148 106 F CA -1.087 56.921 58.000 0.013 0.000 0.940 106 F CB 1.223 40.112 39.000 -0.184 0.000 1.194 106 F HN 0.392 nan 8.300 nan 0.000 0.438 107 D N 3.729 124.005 120.400 -0.207 0.000 2.596 107 D HA 0.456 5.096 4.640 -0.000 0.000 0.262 107 D C -1.550 174.524 176.300 -0.376 0.000 1.210 107 D CA -0.212 53.648 54.000 -0.232 0.000 0.873 107 D CB 1.781 42.630 40.800 0.082 0.000 1.408 107 D HN 0.201 nan 8.370 nan 0.000 0.441 108 F N 0.368 120.278 119.950 -0.067 0.000 2.440 108 F HA 0.254 4.781 4.527 0.000 0.000 0.328 108 F C 0.898 176.782 175.800 0.141 0.000 1.070 108 F CA -0.772 57.279 58.000 0.084 0.000 1.011 108 F CB 0.987 40.044 39.000 0.095 0.000 1.226 108 F HN 0.081 nan 8.300 nan 0.000 0.491 109 D N 1.847 122.478 120.400 0.385 0.000 2.498 109 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 109 D C 0.752 177.237 176.300 0.308 0.000 1.188 109 D CA 0.307 54.483 54.000 0.293 0.000 1.028 109 D CB -0.193 40.763 40.800 0.260 0.000 1.087 109 D HN 0.382 nan 8.370 nan 0.000 0.510 110 N N 1.639 120.512 118.700 0.288 0.000 2.244 110 N HA -0.195 4.545 4.740 -0.000 0.000 0.183 110 N C 1.624 177.304 175.510 0.283 0.000 1.016 110 N CA 0.562 53.783 53.050 0.286 0.000 0.866 110 N CB -0.198 38.416 38.487 0.211 0.000 0.980 110 N HN 0.590 nan 8.380 nan 0.000 0.430 111 H N 1.541 120.703 119.070 0.154 0.000 2.321 111 H HA 0.006 4.562 4.556 0.000 0.000 0.300 111 H C 1.732 177.142 175.328 0.137 0.000 1.087 111 H CA 1.781 57.901 56.048 0.121 0.000 1.319 111 H CB 0.042 29.850 29.762 0.077 0.000 1.379 111 H HN 0.164 nan 8.280 nan 0.000 0.501 112 A N 0.406 123.439 122.820 0.354 0.000 2.015 112 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 112 A C 2.773 180.473 177.584 0.193 0.000 1.163 112 A CA 1.319 53.511 52.037 0.259 0.000 0.646 112 A CB -1.121 18.008 19.000 0.214 0.000 0.806 112 A HN 0.579 nan 8.150 nan 0.000 0.448 113 G N -0.251 108.691 108.800 0.238 0.000 2.433 113 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 113 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 113 G C 1.753 176.775 174.900 0.204 0.000 1.186 113 G CA 1.364 46.593 45.100 0.214 0.000 0.779 113 G HN 0.786 nan 8.290 nan 0.000 0.543 114 A N 0.465 123.474 122.820 0.315 0.000 1.972 114 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 114 A C 2.691 180.362 177.584 0.146 0.000 1.169 114 A CA 2.182 54.389 52.037 0.284 0.000 0.635 114 A CB -0.433 18.709 19.000 0.237 0.000 0.810 114 A HN 0.323 nan 8.150 nan 0.000 0.446 115 S N -0.005 115.744 115.700 0.082 0.000 2.338 115 S HA -0.084 4.386 4.470 -0.000 0.000 0.218 115 S C 1.830 176.473 174.600 0.071 0.000 1.032 115 S CA 1.334 59.568 58.200 0.056 0.000 0.999 115 S CB -0.543 62.705 63.200 0.080 0.000 0.905 115 S HN 0.511 nan 8.310 nan 0.000 0.439 116 L N 1.329 122.596 121.223 0.073 0.000 2.051 116 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 116 L C 2.748 179.643 176.870 0.041 0.000 1.076 116 L CA 1.433 56.302 54.840 0.049 0.000 0.758 116 L CB -0.690 41.388 42.059 0.032 0.000 0.890 116 L HN 0.357 nan 8.230 nan 0.000 0.433 117 A N -0.769 122.081 122.820 0.051 0.000 1.902 117 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 117 A C 2.282 179.912 177.584 0.078 0.000 1.181 117 A CA 1.804 53.873 52.037 0.053 0.000 0.623 117 A CB -0.744 18.304 19.000 0.081 0.000 0.818 117 A HN 0.217 nan 8.150 nan 0.000 0.443 118 V N 0.954 120.931 119.914 0.105 0.000 2.548 118 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 118 V C 2.417 178.551 176.094 0.067 0.000 1.055 118 V CA 2.188 64.551 62.300 0.105 0.000 1.065 118 V CB -0.674 31.205 31.823 0.093 0.000 0.681 118 V HN 0.725 nan 8.190 nan 0.000 0.462 119 K N 0.490 120.923 120.400 0.054 0.000 2.155 119 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 119 K C 2.240 178.868 176.600 0.047 0.000 1.052 119 K CA 1.036 57.350 56.287 0.046 0.000 0.948 119 K CB -0.271 32.253 32.500 0.040 0.000 0.728 119 K HN 0.209 nan 8.250 nan 0.000 0.448 120 R N 2.177 122.703 120.500 0.043 0.000 2.080 120 R HA -0.043 4.297 4.340 -0.000 0.000 0.236 120 R C 2.095 178.432 176.300 0.061 0.000 1.137 120 R CA 1.438 57.562 56.100 0.040 0.000 0.943 120 R CB -0.839 29.475 30.300 0.023 0.000 0.846 120 R HN 0.247 nan 8.270 nan 0.000 0.431 121 L N 0.018 121.278 121.223 0.062 0.000 2.131 121 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 121 L C 2.400 179.367 176.870 0.160 0.000 1.092 121 L CA 0.980 55.878 54.840 0.097 0.000 0.759 121 L CB -0.430 41.634 42.059 0.009 0.000 0.903 121 L HN 0.232 nan 8.230 nan 0.000 0.435 122 L N -0.358 120.928 121.223 0.105 0.000 2.017 122 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 122 L C 2.450 179.363 176.870 0.072 0.000 1.073 122 L CA 1.522 56.415 54.840 0.087 0.000 0.745 122 L CB -0.449 41.644 42.059 0.057 0.000 0.894 122 L HN 0.295 nan 8.230 nan 0.000 0.432 123 E N -0.091 120.146 120.200 0.061 0.000 2.268 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 123 E C 2.053 178.682 176.600 0.049 0.000 0.995 123 E CA 0.696 57.123 56.400 0.045 0.000 0.836 123 E CB 0.017 29.740 29.700 0.037 0.000 0.763 123 E HN 0.475 nan 8.360 nan 0.000 0.491 124 L N -0.665 120.607 121.223 0.083 0.000 2.599 124 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 124 L C 1.273 178.156 176.870 0.022 0.000 1.141 124 L CA 0.366 55.258 54.840 0.086 0.000 0.877 124 L CB 0.164 42.328 42.059 0.175 0.000 1.009 124 L HN 0.295 nan 8.230 nan 0.000 0.447 125 G N -1.019 107.790 108.800 0.016 0.000 2.141 125 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.231 125 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.231 125 G C 0.160 174.997 174.900 -0.106 0.000 0.984 125 G CA -0.516 44.550 45.100 -0.056 0.000 0.660 125 G HN 0.388 nan 8.290 nan 0.000 0.525 126 H N 0.029 119.114 119.070 0.025 0.000 2.505 126 H HA 0.450 5.006 4.556 -0.000 0.000 0.351 126 H C 1.086 176.440 175.328 0.043 0.000 1.151 126 H CA 0.654 56.722 56.048 0.032 0.000 1.339 126 H CB 1.181 30.961 29.762 0.031 0.000 1.483 126 H HN 0.486 nan 8.280 nan 0.000 0.558 127 Q N 1.251 121.162 119.800 0.184 0.000 2.330 127 Q HA 0.136 4.476 4.340 -0.000 0.000 0.254 127 Q C 0.243 176.356 176.000 0.188 0.000 0.777 127 Q CA -0.035 55.853 55.803 0.142 0.000 0.972 127 Q CB 1.119 29.914 28.738 0.094 0.000 1.236 127 Q HN 0.380 nan 8.270 nan 0.000 0.508 128 R N 1.811 122.443 120.500 0.220 0.000 3.266 128 R HA 0.318 4.658 4.340 -0.000 0.000 0.224 128 R C -0.645 175.718 176.300 0.105 0.000 1.525 128 R CA 0.056 56.338 56.100 0.304 0.000 1.364 128 R CB -0.304 30.179 30.300 0.305 0.000 1.276 128 R HN 0.117 nan 8.270 nan 0.000 0.660 129 I N 1.493 122.151 120.570 0.147 0.000 2.315 129 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 129 I C 0.503 176.683 176.117 0.105 0.000 1.006 129 I CA -0.423 60.929 61.300 0.087 0.000 1.265 129 I CB 1.608 39.728 38.000 0.199 0.000 1.387 129 I HN 0.362 nan 8.210 nan 0.000 0.475 130 A N 6.402 129.135 122.820 -0.145 0.000 2.269 130 A HA 0.766 5.086 4.320 -0.000 0.000 0.319 130 A C -1.139 176.372 177.584 -0.121 0.000 1.110 130 A CA -0.324 51.622 52.037 -0.153 0.000 0.847 130 A CB 0.912 19.694 19.000 -0.363 0.000 1.161 130 A HN 0.610 nan 8.150 nan 0.000 0.497 131 F N 1.172 120.862 119.950 -0.433 0.000 2.562 131 F HA 0.526 5.053 4.527 0.000 0.000 0.319 131 F C -0.974 174.635 175.800 -0.317 0.000 1.154 131 F CA -0.550 57.105 58.000 -0.577 0.000 0.931 131 F CB 1.962 40.141 39.000 -1.368 0.000 1.198 131 F HN 0.315 nan 8.300 nan 0.000 0.444 132 V N 5.113 124.634 119.914 -0.653 0.000 2.333 132 V HA 0.461 4.581 4.120 -0.000 0.000 0.274 132 V C -0.194 175.560 176.094 -0.566 0.000 1.028 132 V CA -0.462 61.585 62.300 -0.422 0.000 0.851 132 V CB 1.013 32.659 31.823 -0.294 0.000 1.000 132 V HN 0.764 nan 8.190 nan 0.000 0.456 133 S N 3.722 119.269 115.700 -0.255 0.000 2.501 133 S HA 0.522 4.992 4.470 -0.000 0.000 0.301 133 S C 0.046 174.612 174.600 -0.056 0.000 1.096 133 S CA -0.419 57.726 58.200 -0.091 0.000 1.063 133 S CB 1.658 64.993 63.200 0.225 0.000 1.042 133 S HN 0.709 nan 8.310 nan 0.000 0.494 134 T N 3.119 117.646 114.554 -0.044 0.000 2.916 134 T HA 0.105 4.455 4.350 -0.000 0.000 0.303 134 T C 0.045 174.716 174.700 -0.048 0.000 1.025 134 T CA 0.222 62.294 62.100 -0.047 0.000 1.142 134 T CB 0.367 69.213 68.868 -0.036 0.000 0.947 134 T HN 0.657 nan 8.240 nan 0.000 0.544 135 D N 2.105 122.476 120.400 -0.048 0.000 3.134 135 D HA 0.433 5.073 4.640 -0.000 0.000 0.248 135 D C -0.335 175.929 176.300 -0.061 0.000 1.273 135 D CA -0.270 53.704 54.000 -0.044 0.000 0.904 135 D CB -0.547 40.233 40.800 -0.033 0.000 1.089 135 D HN 0.629 nan 8.370 nan 0.000 0.478 136 A N 0.692 123.459 122.820 -0.088 0.000 2.539 136 A HA 0.540 4.860 4.320 -0.000 0.000 0.296 136 A C -0.079 177.429 177.584 -0.126 0.000 1.073 136 A CA -0.849 51.124 52.037 -0.108 0.000 0.700 136 A CB 1.334 20.253 19.000 -0.135 0.000 1.296 136 A HN 0.166 nan 8.150 nan 0.000 0.405 137 R N 1.824 122.262 120.500 -0.103 0.000 3.247 137 R HA 0.271 4.611 4.340 -0.000 0.000 0.212 137 R C -0.891 175.337 176.300 -0.120 0.000 1.604 137 R CA 0.212 56.256 56.100 -0.093 0.000 1.279 137 R CB -0.583 29.686 30.300 -0.052 0.000 1.277 137 R HN 0.523 nan 8.270 nan 0.000 0.669 138 I N 0.649 121.095 120.570 -0.207 0.000 2.509 138 I HA 0.102 4.271 4.170 -0.000 0.000 0.293 138 I C 1.403 177.353 176.117 -0.280 0.000 1.020 138 I CA -0.476 60.668 61.300 -0.259 0.000 1.088 138 I CB 1.933 39.660 38.000 -0.456 0.000 1.267 138 I HN 0.292 nan 8.210 nan 0.000 0.430 139 S N 3.743 119.362 115.700 -0.135 0.000 2.380 139 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 139 S C 1.752 176.323 174.600 -0.049 0.000 1.043 139 S CA 2.146 60.309 58.200 -0.062 0.000 1.038 139 S CB -0.438 62.767 63.200 0.009 0.000 0.872 139 S HN 0.763 nan 8.310 nan 0.000 0.456 140 Y N 0.724 121.034 120.300 0.016 0.000 2.352 140 Y HA 0.051 4.601 4.550 -0.000 0.000 0.292 140 Y C 1.944 177.832 175.900 -0.019 0.000 1.136 140 Y CA 0.296 58.397 58.100 0.002 0.000 1.227 140 Y CB -1.057 37.401 38.460 -0.003 0.000 0.991 140 Y HN 0.027 nan 8.280 nan 0.000 0.545 141 V N 1.378 121.053 119.914 -0.398 0.000 2.295 141 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 141 V C 1.991 178.065 176.094 -0.034 0.000 1.049 141 V CA 2.313 64.496 62.300 -0.197 0.000 1.024 141 V CB -0.630 31.006 31.823 -0.312 0.000 0.648 141 V HN 0.358 nan 8.190 nan 0.000 0.447 142 D N -0.410 119.955 120.400 -0.058 0.000 2.144 142 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 142 D C 2.348 178.662 176.300 0.024 0.000 0.978 142 D CA 1.081 55.074 54.000 -0.012 0.000 0.833 142 D CB -0.226 40.561 40.800 -0.021 0.000 0.961 142 D HN 0.525 nan 8.370 nan 0.000 0.470 143 Q N 0.112 119.944 119.800 0.053 0.000 2.119 143 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 143 Q C 2.216 178.261 176.000 0.075 0.000 0.972 143 Q CA 0.844 56.711 55.803 0.105 0.000 0.847 143 Q CB 0.057 28.880 28.738 0.142 0.000 0.903 143 Q HN 0.230 nan 8.270 nan 0.000 0.433 144 R N 0.278 120.830 120.500 0.087 0.000 2.090 144 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 144 R C 2.301 178.563 176.300 -0.064 0.000 1.110 144 R CA 0.817 56.979 56.100 0.103 0.000 0.973 144 R CB -0.290 30.134 30.300 0.207 0.000 0.869 144 R HN 0.214 nan 8.270 nan 0.000 0.440 145 L N 1.540 122.721 121.223 -0.070 0.000 2.017 145 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 145 L C 2.487 179.237 176.870 -0.202 0.000 1.073 145 L CA 1.558 56.255 54.840 -0.239 0.000 0.745 145 L CB -0.230 41.803 42.059 -0.043 0.000 0.894 145 L HN 0.218 nan 8.230 nan 0.000 0.432 146 Q N -0.737 119.001 119.800 -0.105 0.000 2.170 146 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 146 Q C 2.074 177.913 176.000 -0.268 0.000 0.976 146 Q CA 1.420 57.173 55.803 -0.083 0.000 0.858 146 Q CB -0.892 27.881 28.738 0.059 0.000 0.907 146 Q HN 0.618 nan 8.270 nan 0.000 0.433 147 G N 1.261 109.755 108.800 -0.511 0.000 2.491 147 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 147 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 147 G C 1.278 175.971 174.900 -0.345 0.000 1.180 147 G CA 1.120 45.767 45.100 -0.755 0.000 0.774 147 G HN 0.481 nan 8.290 nan 0.000 0.562 148 Y N 1.271 121.299 120.300 -0.454 0.000 2.114 148 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 148 Y C 2.824 178.567 175.900 -0.261 0.000 1.143 148 Y CA 1.908 59.758 58.100 -0.416 0.000 1.135 148 Y CB -0.498 37.421 38.460 -0.903 0.000 0.980 148 Y HN 0.037 nan 8.280 nan 0.000 0.499 149 V N 1.057 120.743 119.914 -0.380 0.000 2.295 149 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 149 V C 2.464 178.403 176.094 -0.257 0.000 1.049 149 V CA 2.353 64.429 62.300 -0.372 0.000 1.024 149 V CB -0.990 30.740 31.823 -0.154 0.000 0.648 149 V HN 0.526 nan 8.190 nan 0.000 0.447 150 Q N -0.101 119.603 119.800 -0.161 0.000 2.084 150 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 150 Q C 1.261 177.219 176.000 -0.070 0.000 0.978 150 Q CA 1.561 57.324 55.803 -0.066 0.000 0.844 150 Q CB -0.124 28.645 28.738 0.051 0.000 0.898 150 Q HN 0.681 nan 8.270 nan 0.000 0.426 154 E N 1.680 121.856 120.200 -0.039 0.000 2.333 154 E HA 0.152 4.502 4.350 -0.000 0.000 0.198 154 E C 1.643 178.234 176.600 -0.015 0.000 1.007 154 E CA 0.990 57.380 56.400 -0.017 0.000 0.845 154 E CB -0.139 29.560 29.700 -0.003 0.000 0.766 154 E HN 0.715 nan 8.360 nan 0.000 0.507 155 A N -0.216 122.590 122.820 -0.024 0.000 2.307 155 A HA 0.329 4.649 4.320 -0.000 0.000 0.218 155 A C 1.461 179.038 177.584 -0.013 0.000 1.228 155 A CA 0.563 52.592 52.037 -0.014 0.000 0.857 155 A CB -0.087 18.905 19.000 -0.013 0.000 0.897 155 A HN 0.264 nan 8.150 nan 0.000 0.495 156 G N -0.982 107.806 108.800 -0.019 0.000 2.160 156 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 156 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 156 G C -0.013 174.877 174.900 -0.017 0.000 1.022 156 G CA 0.590 45.680 45.100 -0.016 0.000 0.741 156 G HN 0.439 nan 8.290 nan 0.000 0.508 160 L N 0.962 121.987 121.223 -0.331 0.000 2.474 160 L HA 0.531 4.871 4.340 -0.000 0.000 0.259 160 L C 1.089 177.746 176.870 -0.355 0.000 1.232 160 L CA -0.668 53.880 54.840 -0.486 0.000 0.821 160 L CB 0.180 41.728 42.059 -0.850 0.000 1.108 160 L HN 0.615 nan 8.230 nan 0.000 0.495 161 A N 0.771 123.455 122.820 -0.226 0.000 2.546 161 A HA 0.390 4.710 4.320 -0.000 0.000 0.243 161 A C 1.140 178.710 177.584 -0.025 0.000 1.063 161 A CA 0.574 52.559 52.037 -0.087 0.000 0.757 161 A CB -0.434 18.530 19.000 -0.059 0.000 0.991 161 A HN 1.081 nan 8.150 nan 0.000 0.503 162 G N 1.114 109.957 108.800 0.073 0.000 2.241 162 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 162 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 162 G C 0.924 175.989 174.900 0.276 0.000 0.998 162 G CA 0.819 46.007 45.100 0.145 0.000 0.621 162 G HN 0.788 nan 8.290 nan 0.000 0.519 163 Y N -0.551 119.786 120.300 0.062 0.000 2.293 163 Y HA 0.172 4.722 4.550 -0.000 0.000 0.291 163 Y C 1.635 177.587 175.900 0.087 0.000 1.137 163 Y CA 0.621 58.772 58.100 0.085 0.000 1.202 163 Y CB 0.187 38.729 38.460 0.137 0.000 0.990 163 Y HN 0.302 nan 8.280 nan 0.000 0.537 164 L N 2.061 123.443 121.223 0.265 0.000 2.270 164 L HA 0.244 4.584 4.340 -0.000 0.000 0.286 164 L C -0.837 176.103 176.870 0.116 0.000 1.059 164 L CA -0.273 54.678 54.840 0.184 0.000 0.839 164 L CB 0.339 42.530 42.059 0.219 0.000 1.221 164 L HN -0.007 nan 8.230 nan 0.000 0.431 165 Q N 4.671 124.512 119.800 0.068 0.000 2.312 165 Q HA 0.453 4.793 4.340 -0.000 0.000 0.263 165 Q C -0.757 175.250 176.000 0.012 0.000 0.995 165 Q CA -0.658 55.162 55.803 0.028 0.000 0.853 165 Q CB 2.576 31.307 28.738 -0.011 0.000 1.300 165 Q HN 0.480 nan 8.270 nan 0.000 0.448 166 K N 0.713 121.120 120.400 0.012 0.000 2.166 166 K HA 0.872 5.192 4.320 -0.000 0.000 0.245 166 K C -0.950 175.641 176.600 -0.016 0.000 0.967 166 K CA -0.631 55.656 56.287 -0.000 0.000 0.863 166 K CB 2.126 34.632 32.500 0.010 0.000 1.107 166 K HN 0.734 nan 8.250 nan 0.000 0.436 167 A N 1.301 124.105 122.820 -0.027 0.000 2.594 167 A HA 0.210 4.530 4.320 -0.000 0.000 0.296 167 A C -1.525 176.041 177.584 -0.030 0.000 1.056 167 A CA -0.825 51.196 52.037 -0.027 0.000 0.693 167 A CB 1.070 20.048 19.000 -0.037 0.000 1.278 167 A HN 0.675 nan 8.150 nan 0.000 0.408 168 D N 2.569 122.955 120.400 -0.023 0.000 2.487 168 D HA 0.270 4.910 4.640 -0.000 0.000 0.243 168 D C -1.703 174.582 176.300 -0.024 0.000 1.154 168 D CA -0.543 53.442 54.000 -0.025 0.000 0.876 168 D CB 0.832 41.621 40.800 -0.018 0.000 1.161 168 D HN 0.198 nan 8.370 nan 0.000 0.478 169 P HA 0.065 nan 4.420 nan 0.000 0.231 169 P C -0.830 176.463 177.300 -0.013 0.000 1.756 169 P CA -0.104 62.982 63.100 -0.023 0.000 0.990 169 P CB -0.634 31.055 31.700 -0.017 0.000 1.973 170 T N -3.201 111.347 114.554 -0.010 0.000 2.901 170 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 170 T C 1.201 175.905 174.700 0.006 0.000 1.084 170 T CA -1.002 61.097 62.100 -0.002 0.000 1.008 170 T CB 2.032 70.898 68.868 -0.003 0.000 1.170 170 T HN -0.141 nan 8.240 nan 0.000 0.509 171 R N 0.596 121.102 120.500 0.010 0.000 2.113 171 R HA -0.046 4.294 4.340 -0.000 0.000 0.244 171 R C -0.899 175.428 176.300 0.044 0.000 1.142 171 R CA 2.261 58.375 56.100 0.025 0.000 0.953 171 R CB -1.349 28.958 30.300 0.011 0.000 0.860 171 R HN 0.548 nan 8.270 nan 0.000 0.438 172 P HA -0.028 nan 4.420 nan 0.000 0.217 172 P C 1.057 178.393 177.300 0.060 0.000 1.151 172 P CA 1.495 64.613 63.100 0.031 0.000 0.828 172 P CB -0.162 31.533 31.700 -0.009 0.000 0.788 173 G N -0.071 108.746 108.800 0.028 0.000 2.503 173 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 173 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 173 G C 1.664 176.574 174.900 0.018 0.000 1.131 173 G CA 1.166 46.275 45.100 0.016 0.000 0.756 173 G HN 0.400 nan 8.290 nan 0.000 0.572 174 G N -1.035 107.783 108.800 0.031 0.000 2.459 174 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.213 174 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.213 174 G C 1.531 176.448 174.900 0.029 0.000 1.155 174 G CA 0.661 45.764 45.100 0.005 0.000 0.811 174 G HN 0.370 nan 8.290 nan 0.000 0.534 175 Y N 1.297 121.575 120.300 -0.036 0.000 2.128 175 Y HA -0.111 4.439 4.550 0.000 0.000 0.284 175 Y C 2.607 178.491 175.900 -0.027 0.000 1.154 175 Y CA 1.598 59.681 58.100 -0.029 0.000 1.149 175 Y CB -0.121 38.326 38.460 -0.022 0.000 0.976 175 Y HN 0.091 nan 8.280 nan 0.000 0.505 176 L N -0.826 120.495 121.223 0.164 0.000 2.056 176 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 176 L C 2.802 179.674 176.870 0.002 0.000 1.078 176 L CA 0.987 55.877 54.840 0.085 0.000 0.749 176 L CB -1.162 40.947 42.059 0.083 0.000 0.901 176 L HN 0.277 nan 8.230 nan 0.000 0.433 177 A N 0.531 123.344 122.820 -0.012 0.000 1.884 177 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 177 A C 2.544 180.086 177.584 -0.071 0.000 1.197 177 A CA 2.442 54.455 52.037 -0.041 0.000 0.637 177 A CB -0.938 18.027 19.000 -0.059 0.000 0.827 177 A HN 0.436 nan 8.150 nan 0.000 0.450 178 A N -1.126 121.626 122.820 -0.113 0.000 1.902 178 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 178 A C 2.453 179.944 177.584 -0.155 0.000 1.181 178 A CA 2.068 54.011 52.037 -0.158 0.000 0.623 178 A CB -0.951 17.913 19.000 -0.227 0.000 0.818 178 A HN 0.475 nan 8.150 nan 0.000 0.443 179 S N -0.545 115.052 115.700 -0.172 0.000 2.370 179 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 179 S C 2.112 176.680 174.600 -0.054 0.000 1.033 179 S CA 1.484 59.615 58.200 -0.116 0.000 1.011 179 S CB -0.321 62.841 63.200 -0.064 0.000 0.852 179 S HN 0.587 nan 8.310 nan 0.000 0.457 180 R N 0.506 120.985 120.500 -0.035 0.000 2.075 180 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 180 R C 2.302 178.604 176.300 0.002 0.000 1.126 180 R CA 1.046 57.142 56.100 -0.006 0.000 0.963 180 R CB -0.585 29.717 30.300 0.004 0.000 0.858 180 R HN 0.366 nan 8.270 nan 0.000 0.435 181 L N 0.744 121.956 121.223 -0.018 0.000 2.012 181 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 181 L C 2.315 179.183 176.870 -0.003 0.000 1.073 181 L CA 1.263 56.098 54.840 -0.010 0.000 0.748 181 L CB -0.442 41.574 42.059 -0.071 0.000 0.891 181 L HN 0.200 nan 8.230 nan 0.000 0.431 182 L N -0.537 120.666 121.223 -0.033 0.000 2.450 182 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 182 L C 2.286 179.155 176.870 -0.001 0.000 1.149 182 L CA 0.691 55.516 54.840 -0.026 0.000 0.816 182 L CB -0.505 41.522 42.059 -0.054 0.000 0.932 182 L HN 0.266 nan 8.230 nan 0.000 0.449 183 A N -0.914 121.911 122.820 0.010 0.000 2.288 183 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 183 A C 0.996 178.600 177.584 0.032 0.000 1.199 183 A CA -0.369 51.678 52.037 0.017 0.000 0.891 183 A CB 0.129 19.136 19.000 0.012 0.000 0.923 183 A HN 0.162 nan 8.150 nan 0.000 0.500 184 L N 0.467 121.722 121.223 0.053 0.000 2.506 184 L HA -0.022 4.318 4.340 -0.000 0.000 0.281 184 L C 1.707 178.613 176.870 0.061 0.000 1.228 184 L CA -0.423 54.461 54.840 0.073 0.000 0.850 184 L CB 0.294 42.437 42.059 0.141 0.000 1.110 184 L HN 0.357 nan 8.230 nan 0.000 0.496 185 E N 1.401 121.628 120.200 0.045 0.000 2.147 185 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 185 E C 0.000 176.628 176.600 0.046 0.000 1.005 185 E CA 1.257 57.677 56.400 0.033 0.000 0.810 185 E CB 0.108 29.818 29.700 0.016 0.000 0.736 185 E HN 0.359 nan 8.360 nan 0.000 0.460 186 V N 2.556 122.514 119.914 0.073 0.000 2.443 186 V HA 0.179 4.299 4.120 -0.000 0.000 0.272 186 V C -2.405 173.808 176.094 0.198 0.000 1.002 186 V CA -1.460 60.901 62.300 0.103 0.000 0.840 186 V CB 1.568 33.437 31.823 0.077 0.000 1.042 186 V HN -0.020 nan 8.190 nan 0.000 0.446 187 P HA 0.275 nan 4.420 nan 0.000 0.270 187 P C -2.482 174.883 177.300 0.108 0.000 1.223 187 P CA -1.000 62.176 63.100 0.126 0.000 0.785 187 P CB 0.078 31.807 31.700 0.049 0.000 0.923 188 P HA 0.104 nan 4.420 nan 0.000 0.277 188 P C 0.307 177.571 177.300 -0.060 0.000 1.271 188 P CA -0.025 62.945 63.100 -0.216 0.000 0.795 188 P CB 0.375 31.726 31.700 -0.581 0.000 1.101 189 T N -4.140 110.417 114.554 0.006 0.000 3.010 189 T HA 0.579 4.929 4.350 -0.000 0.000 0.257 189 T C 0.446 175.149 174.700 0.004 0.000 1.020 189 T CA -0.026 62.138 62.100 0.107 0.000 0.938 189 T CB -0.044 68.988 68.868 0.273 0.000 1.049 189 T HN 0.639 nan 8.240 nan 0.000 0.522 190 A N 0.648 123.381 122.820 -0.145 0.000 2.574 190 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 190 A C -1.655 175.810 177.584 -0.199 0.000 1.062 190 A CA -0.940 50.930 52.037 -0.278 0.000 0.686 190 A CB 1.255 19.919 19.000 -0.560 0.000 1.285 190 A HN 0.383 nan 8.150 nan 0.000 0.403 191 I N 1.566 122.031 120.570 -0.175 0.000 2.582 191 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 191 I C -0.867 175.169 176.117 -0.135 0.000 1.066 191 I CA -0.396 60.808 61.300 -0.160 0.000 1.053 191 I CB 2.106 40.005 38.000 -0.168 0.000 1.241 191 I HN 0.541 nan 8.210 nan 0.000 0.421 192 I N 4.060 124.552 120.570 -0.129 0.000 2.493 192 I HA 0.459 4.629 4.170 -0.000 0.000 0.298 192 I C 0.005 175.912 176.117 -0.350 0.000 0.998 192 I CA -0.460 60.765 61.300 -0.124 0.000 1.137 192 I CB 2.266 40.315 38.000 0.083 0.000 1.310 192 I HN 0.570 nan 8.210 nan 0.000 0.445 193 T N -0.710 113.670 114.554 -0.290 0.000 2.863 193 T HA 0.269 4.619 4.350 -0.000 0.000 0.285 193 T C 0.394 174.919 174.700 -0.292 0.000 1.009 193 T CA -0.705 61.163 62.100 -0.386 0.000 0.989 193 T CB 1.991 70.729 68.868 -0.216 0.000 1.004 193 T HN 0.528 nan 8.240 nan 0.000 0.455 194 D N 0.512 120.656 120.400 -0.428 0.000 2.149 194 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 194 D C 1.028 177.257 176.300 -0.119 0.000 1.001 194 D CA 1.757 55.617 54.000 -0.234 0.000 0.849 194 D CB -0.138 40.550 40.800 -0.186 0.000 0.939 194 D HN 0.954 nan 8.370 nan 0.000 0.449 195 C N -3.263 116.008 119.300 -0.048 0.000 3.318 195 C HA 0.475 4.935 4.460 -0.000 0.000 0.322 195 C C 0.361 175.359 174.990 0.013 0.000 1.398 195 C CA -1.660 57.357 59.018 -0.002 0.000 1.339 195 C CB 0.410 28.141 27.740 -0.016 0.000 1.668 195 C HN 0.242 nan 8.230 nan 0.000 0.462 199 G N 0.808 109.579 108.800 -0.050 0.000 2.649 199 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.220 199 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.220 199 G C 0.903 175.788 174.900 -0.026 0.000 1.189 199 G CA 2.160 47.234 45.100 -0.043 0.000 0.777 199 G HN 0.460 nan 8.290 nan 0.000 0.602 200 D N -0.169 120.226 120.400 -0.008 0.000 2.178 200 D HA 0.052 4.692 4.640 -0.000 0.000 0.202 200 D C 2.580 178.899 176.300 0.032 0.000 0.974 200 D CA 1.512 55.518 54.000 0.009 0.000 0.841 200 D CB -0.558 40.250 40.800 0.013 0.000 0.953 200 D HN 0.265 nan 8.370 nan 0.000 0.478 201 G N -0.167 108.655 108.800 0.038 0.000 2.404 201 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.214 201 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.214 201 G C 1.795 176.732 174.900 0.061 0.000 1.189 201 G CA 0.815 45.973 45.100 0.096 0.000 0.789 201 G HN 0.253 nan 8.290 nan 0.000 0.533 202 V N 1.877 121.778 119.914 -0.022 0.000 2.252 202 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 202 V C 3.381 179.431 176.094 -0.074 0.000 1.056 202 V CA 2.309 64.559 62.300 -0.084 0.000 1.022 202 V CB -1.037 30.727 31.823 -0.099 0.000 0.641 202 V HN 0.482 nan 8.190 nan 0.000 0.445 203 A N -0.473 122.325 122.820 -0.037 0.000 1.908 203 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 203 A C 2.452 180.034 177.584 -0.003 0.000 1.181 203 A CA 2.366 54.387 52.037 -0.027 0.000 0.627 203 A CB -0.798 18.193 19.000 -0.016 0.000 0.818 203 A HN 0.529 nan 8.150 nan 0.000 0.445 204 S N -0.267 115.462 115.700 0.048 0.000 2.419 204 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 204 S C 2.157 176.823 174.600 0.111 0.000 1.016 204 S CA 1.119 59.394 58.200 0.125 0.000 0.974 204 S CB -0.349 62.988 63.200 0.229 0.000 0.786 204 S HN 0.795 nan 8.310 nan 0.000 0.492 205 A N 1.374 124.131 122.820 -0.104 0.000 1.874 205 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 205 A C 2.032 179.481 177.584 -0.226 0.000 1.189 205 A CA 0.764 52.517 52.037 -0.473 0.000 0.615 205 A CB -0.603 17.953 19.000 -0.740 0.000 0.830 205 A HN 0.434 nan 8.150 nan 0.000 0.443 206 L N -0.476 120.661 121.223 -0.143 0.000 2.191 206 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 206 L C 2.188 179.029 176.870 -0.048 0.000 1.103 206 L CA 1.514 56.299 54.840 -0.091 0.000 0.769 206 L CB -0.483 41.531 42.059 -0.075 0.000 0.908 206 L HN 0.361 nan 8.230 nan 0.000 0.438 207 D N 0.274 120.659 120.400 -0.025 0.000 2.123 207 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 207 D C 2.189 178.497 176.300 0.013 0.000 0.976 207 D CA 1.057 55.058 54.000 0.002 0.000 0.831 207 D CB 0.149 40.960 40.800 0.019 0.000 0.974 207 D HN 0.026 nan 8.370 nan 0.000 0.469 208 K N -0.729 119.688 120.400 0.030 0.000 2.362 208 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 208 K C 1.373 177.985 176.600 0.020 0.000 1.046 208 K CA 0.971 57.289 56.287 0.051 0.000 0.952 208 K CB 0.076 32.652 32.500 0.126 0.000 0.753 208 K HN 0.108 nan 8.250 nan 0.000 0.466 209 A N -0.500 122.314 122.820 -0.009 0.000 2.348 209 A HA 0.286 4.606 4.320 -0.000 0.000 0.224 209 A C 1.058 178.636 177.584 -0.011 0.000 1.227 209 A CA 0.477 52.505 52.037 -0.016 0.000 0.885 209 A CB 0.172 19.147 19.000 -0.041 0.000 0.933 209 A HN 0.354 nan 8.150 nan 0.000 0.506 210 G N -0.727 108.068 108.800 -0.008 0.000 2.160 210 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 210 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 210 G C 0.369 175.263 174.900 -0.009 0.000 1.022 210 G CA 0.502 45.600 45.100 -0.005 0.000 0.741 210 G HN 0.549 nan 8.290 nan 0.000 0.508 211 L N -1.042 120.170 121.223 -0.017 0.000 2.906 211 L HA 0.482 4.822 4.340 -0.000 0.000 0.255 211 L C 0.636 177.493 176.870 -0.021 0.000 1.166 211 L CA -0.371 54.457 54.840 -0.019 0.000 0.977 211 L CB 0.615 42.656 42.059 -0.029 0.000 1.313 211 L HN 0.252 nan 8.230 nan 0.000 0.549 212 L N 0.861 122.072 121.223 -0.019 0.000 2.282 212 L HA 0.864 5.204 4.340 -0.000 0.000 0.288 212 L C 0.358 177.222 176.870 -0.010 0.000 1.033 212 L CA 0.410 55.238 54.840 -0.020 0.000 0.807 212 L CB 0.955 43.002 42.059 -0.021 0.000 1.209 212 L HN 0.144 nan 8.230 nan 0.000 0.423 213 G N 2.869 111.663 108.800 -0.009 0.000 2.384 213 G HA2 0.111 4.071 3.960 -0.000 0.000 0.204 213 G HA3 0.111 4.071 3.960 -0.000 0.000 0.204 213 G C -0.121 174.783 174.900 0.006 0.000 1.237 213 G CA -0.495 44.604 45.100 -0.002 0.000 1.060 213 G HN 1.068 nan 8.290 nan 0.000 0.514 214 G N -1.016 107.790 108.800 0.008 0.000 2.441 214 G HA2 0.520 4.480 3.960 -0.000 0.000 0.243 214 G HA3 0.520 4.480 3.960 -0.000 0.000 0.243 214 G C 0.727 175.636 174.900 0.015 0.000 1.281 214 G CA 1.305 46.413 45.100 0.014 0.000 0.854 214 G HN 1.469 nan 8.290 nan 0.000 0.560 215 E N -0.664 119.549 120.200 0.021 0.000 3.547 215 E HA -0.188 4.162 4.350 -0.000 0.000 0.300 215 E C 1.015 177.629 176.600 0.022 0.000 0.857 215 E CA 1.414 57.826 56.400 0.019 0.000 1.039 215 E CB -1.602 28.104 29.700 0.010 0.000 1.524 215 E HN 0.860 nan 8.360 nan 0.000 0.457 216 G N 0.021 108.836 108.800 0.025 0.000 2.971 216 G HA2 0.675 4.635 3.960 -0.000 0.000 0.235 216 G HA3 0.675 4.635 3.960 -0.000 0.000 0.235 216 G C 0.021 174.941 174.900 0.033 0.000 1.351 216 G CA -0.759 44.352 45.100 0.019 0.000 1.039 216 G HN 0.042 nan 8.290 nan 0.000 0.563 217 I N 1.441 122.015 120.570 0.006 0.000 2.452 217 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 217 I C 0.578 176.670 176.117 -0.042 0.000 1.079 217 I CA 0.043 61.338 61.300 -0.010 0.000 1.387 217 I CB 1.177 39.150 38.000 -0.045 0.000 1.404 217 I HN 0.147 nan 8.210 nan 0.000 0.522 218 S N 6.582 122.234 115.700 -0.079 0.000 2.572 218 S HA 0.391 4.861 4.470 -0.000 0.000 0.279 218 S C -0.399 174.112 174.600 -0.148 0.000 1.341 218 S CA -0.335 57.787 58.200 -0.131 0.000 1.043 218 S CB 0.935 63.977 63.200 -0.262 0.000 0.887 218 S HN 0.375 nan 8.310 nan 0.000 0.516 219 L N 3.636 124.794 121.223 -0.108 0.000 2.438 219 L HA 0.657 4.997 4.340 -0.000 0.000 0.270 219 L C -1.543 175.278 176.870 -0.082 0.000 0.972 219 L CA -0.184 54.596 54.840 -0.100 0.000 0.831 219 L CB 1.270 43.279 42.059 -0.083 0.000 1.273 219 L HN 0.628 nan 8.230 nan 0.000 0.405 220 I N 4.729 125.250 120.570 -0.081 0.000 2.389 220 I HA 0.739 4.909 4.170 -0.000 0.000 0.288 220 I C -0.234 175.844 176.117 -0.065 0.000 0.999 220 I CA -0.460 60.800 61.300 -0.067 0.000 1.129 220 I CB 1.953 39.921 38.000 -0.053 0.000 1.288 220 I HN 0.811 nan 8.210 nan 0.000 0.444 221 A N 5.971 128.754 122.820 -0.063 0.000 2.318 221 A HA 0.508 4.828 4.320 -0.000 0.000 0.324 221 A C -1.004 176.565 177.584 -0.026 0.000 1.170 221 A CA -0.409 51.603 52.037 -0.041 0.000 0.810 221 A CB 0.416 19.394 19.000 -0.038 0.000 1.198 221 A HN 0.621 nan 8.150 nan 0.000 0.484 222 Y N 1.978 122.231 120.300 -0.079 0.000 2.717 222 Y HA -0.033 4.517 4.550 -0.000 0.000 0.330 222 Y C 0.872 176.727 175.900 -0.075 0.000 1.217 222 Y CA 1.944 60.004 58.100 -0.068 0.000 1.506 222 Y CB 0.283 38.703 38.460 -0.065 0.000 1.268 222 Y HN 0.969 nan 8.280 nan 0.000 0.561 223 D N 2.033 122.439 120.400 0.010 0.000 2.978 223 D HA -0.226 4.414 4.640 -0.000 0.000 0.205 223 D C 0.722 177.007 176.300 -0.024 0.000 1.093 223 D CA 1.475 55.475 54.000 -0.000 0.000 1.006 223 D CB -1.218 39.612 40.800 0.050 0.000 1.116 223 D HN 1.101 nan 8.370 nan 0.000 0.419 224 G N -0.417 108.361 108.800 -0.036 0.000 2.642 224 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 224 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 224 G C -0.166 174.725 174.900 -0.015 0.000 1.338 224 G CA -0.094 44.987 45.100 -0.032 0.000 0.883 224 G HN 0.328 nan 8.290 nan 0.000 0.570 225 L N 2.332 123.547 121.223 -0.013 0.000 2.439 225 L HA 0.456 4.796 4.340 -0.000 0.000 0.259 225 L C -1.253 175.618 176.870 0.002 0.000 1.129 225 L CA -1.690 53.147 54.840 -0.005 0.000 0.803 225 L CB 1.079 43.136 42.059 -0.004 0.000 1.161 225 L HN 0.523 nan 8.230 nan 0.000 0.462 226 P HA 0.112 nan 4.420 nan 0.000 0.274 226 P C -0.729 176.578 177.300 0.013 0.000 1.237 226 P CA -0.404 62.704 63.100 0.013 0.000 0.793 226 P CB 0.747 32.457 31.700 0.017 0.000 0.977 227 D N -0.101 120.309 120.400 0.017 0.000 2.264 227 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 227 D C 0.692 177.002 176.300 0.015 0.000 0.966 227 D CA 1.319 55.329 54.000 0.016 0.000 0.864 227 D CB -0.561 40.252 40.800 0.021 0.000 0.933 227 D HN 0.506 nan 8.370 nan 0.000 0.499 228 D N -0.612 119.798 120.400 0.016 0.000 2.434 228 D HA 0.035 4.675 4.640 -0.000 0.000 0.232 228 D C -0.088 176.218 176.300 0.011 0.000 1.166 228 D CA -0.317 53.692 54.000 0.014 0.000 0.830 228 D CB -0.291 40.518 40.800 0.016 0.000 0.960 228 D HN -0.166 nan 8.370 nan 0.000 0.497 229 S N 0.127 115.833 115.700 0.010 0.000 2.528 229 S HA 0.134 4.604 4.470 -0.000 0.000 0.277 229 S C 0.993 175.598 174.600 0.009 0.000 1.297 229 S CA -0.686 57.520 58.200 0.009 0.000 1.052 229 S CB 0.414 63.619 63.200 0.008 0.000 0.917 229 S HN 0.140 nan 8.310 nan 0.000 0.492 230 L N 5.123 126.351 121.223 0.009 0.000 2.362 230 L HA 0.203 4.543 4.340 -0.000 0.000 0.219 230 L C 0.724 177.600 176.870 0.009 0.000 1.134 230 L CA 1.032 55.877 54.840 0.008 0.000 0.807 230 L CB -0.634 41.430 42.059 0.008 0.000 0.927 230 L HN 0.644 nan 8.230 nan 0.000 0.447 231 L N -0.126 121.103 121.223 0.010 0.000 2.367 231 L HA 0.031 4.371 4.340 -0.000 0.000 0.275 231 L C 1.300 178.173 176.870 0.005 0.000 1.129 231 L CA -0.269 54.576 54.840 0.009 0.000 0.839 231 L CB 0.661 42.725 42.059 0.009 0.000 1.133 231 L HN 0.088 nan 8.230 nan 0.000 0.453 232 D N 2.556 122.959 120.400 0.005 0.000 2.085 232 D HA -0.014 4.626 4.640 -0.000 0.000 0.199 232 D C 0.758 177.058 176.300 0.000 0.000 0.981 232 D CA 1.036 55.038 54.000 0.003 0.000 0.834 232 D CB 0.048 40.851 40.800 0.003 0.000 0.992 232 D HN 0.266 nan 8.370 nan 0.000 0.457 233 I N 1.336 121.906 120.570 -0.001 0.000 2.845 233 I HA -0.088 4.082 4.170 -0.000 0.000 0.296 233 I C 0.607 176.720 176.117 -0.006 0.000 1.216 233 I CA 0.146 61.444 61.300 -0.004 0.000 1.438 233 I CB 0.492 38.489 38.000 -0.005 0.000 1.342 233 I HN -0.076 nan 8.210 nan 0.000 0.577 234 A N 7.273 130.088 122.820 -0.008 0.000 2.376 234 A HA 0.444 4.764 4.320 -0.000 0.000 0.298 234 A C -0.116 177.458 177.584 -0.017 0.000 1.271 234 A CA -0.507 51.523 52.037 -0.012 0.000 0.926 234 A CB -0.206 18.788 19.000 -0.011 0.000 1.141 234 A HN 0.466 nan 8.150 nan 0.000 0.539 235 V N 3.447 123.349 119.914 -0.020 0.000 2.572 235 V HA 0.080 4.199 4.120 -0.000 0.000 0.291 235 V C 0.950 177.023 176.094 -0.035 0.000 1.039 235 V CA 0.056 62.340 62.300 -0.028 0.000 1.055 235 V CB 1.011 32.816 31.823 -0.029 0.000 0.969 235 V HN 0.896 nan 8.190 nan 0.000 0.482 236 T N 8.874 123.405 114.554 -0.039 0.000 2.817 236 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 236 T C -2.194 172.468 174.700 -0.064 0.000 0.958 236 T CA -0.349 61.723 62.100 -0.046 0.000 1.157 236 T CB 0.608 69.450 68.868 -0.043 0.000 0.898 236 T HN 0.577 nan 8.240 nan 0.000 0.536 237 P HA 0.458 nan 4.420 nan 0.000 0.292 237 P C -0.837 176.365 177.300 -0.163 0.000 1.300 237 P CA -0.913 62.123 63.100 -0.106 0.000 0.900 237 P CB 1.170 32.818 31.700 -0.087 0.000 1.139 238 I N 2.292 122.694 120.570 -0.279 0.000 2.312 238 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 238 I C 0.342 176.242 176.117 -0.362 0.000 1.031 238 I CA -0.678 60.363 61.300 -0.432 0.000 1.293 238 I CB 0.831 38.255 38.000 -0.960 0.000 1.403 238 I HN 0.036 nan 8.210 nan 0.000 0.484 239 V N 7.914 127.693 119.914 -0.224 0.000 2.439 239 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 239 V C 0.661 176.665 176.094 -0.149 0.000 1.039 239 V CA -0.309 61.899 62.300 -0.152 0.000 0.913 239 V CB 1.718 33.488 31.823 -0.090 0.000 0.983 239 V HN 0.765 nan 8.190 nan 0.000 0.460 240 Q N 2.722 122.412 119.800 -0.183 0.000 2.496 240 Q HA 0.400 4.740 4.340 -0.000 0.000 0.299 240 Q C 0.019 175.988 176.000 -0.051 0.000 1.044 240 Q CA -0.223 55.411 55.803 -0.283 0.000 0.700 240 Q CB 0.452 28.699 28.738 -0.819 0.000 3.313 240 Q HN 0.689 nan 8.270 nan 0.000 0.449 241 N N -0.570 118.119 118.700 -0.020 0.000 2.636 241 N HA 0.085 4.825 4.740 -0.000 0.000 0.261 241 N C -1.647 173.975 175.510 0.188 0.000 1.195 241 N CA -0.114 53.066 53.050 0.216 0.000 0.902 241 N CB 2.140 40.982 38.487 0.591 0.000 1.627 241 N HN 0.209 nan 8.380 nan 0.000 0.491 242 T N 1.203 115.835 114.554 0.129 0.000 2.934 242 T HA 0.053 4.403 4.350 -0.000 0.000 0.306 242 T C 1.489 176.246 174.700 0.095 0.000 1.042 242 T CA 0.565 62.703 62.100 0.064 0.000 1.145 242 T CB 0.383 69.244 68.868 -0.011 0.000 0.982 242 T HN 0.417 nan 8.240 nan 0.000 0.544 243 R N 2.324 122.854 120.500 0.051 0.000 2.159 243 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 243 R C 2.696 178.958 176.300 -0.063 0.000 1.131 243 R CA 1.720 57.862 56.100 0.069 0.000 0.982 243 R CB -0.854 29.511 30.300 0.109 0.000 0.868 243 R HN 0.764 nan 8.270 nan 0.000 0.453 244 T N -1.256 113.084 114.554 -0.356 0.000 2.867 244 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 244 T C 1.969 176.535 174.700 -0.223 0.000 1.057 244 T CA 1.582 63.280 62.100 -0.670 0.000 1.136 244 T CB -0.218 67.982 68.868 -1.113 0.000 0.874 244 T HN 0.233 nan 8.240 nan 0.000 0.466 245 S N 0.104 115.786 115.700 -0.030 0.000 2.368 245 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 245 S C 2.150 176.917 174.600 0.278 0.000 1.029 245 S CA 1.510 59.805 58.200 0.157 0.000 0.988 245 S CB -0.467 62.894 63.200 0.267 0.000 0.838 245 S HN 0.571 nan 8.310 nan 0.000 0.462 246 V N 0.434 120.528 119.914 0.300 0.000 2.379 246 V HA 0.150 4.270 4.120 -0.000 0.000 0.245 246 V C 2.388 178.581 176.094 0.166 0.000 1.044 246 V CA 1.980 64.461 62.300 0.302 0.000 1.036 246 V CB -1.750 30.326 31.823 0.420 0.000 0.664 246 V HN 0.418 nan 8.190 nan 0.000 0.453 247 G N 0.300 109.199 108.800 0.166 0.000 2.513 247 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.219 247 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.219 247 G C 1.574 176.533 174.900 0.098 0.000 1.160 247 G CA 1.532 46.732 45.100 0.167 0.000 0.767 247 G HN 0.573 nan 8.290 nan 0.000 0.571 248 K N -0.207 120.241 120.400 0.078 0.000 2.032 248 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 248 K C 2.619 179.202 176.600 -0.028 0.000 1.048 248 K CA 1.802 58.115 56.287 0.042 0.000 0.927 248 K CB -0.303 32.224 32.500 0.045 0.000 0.712 248 K HN 0.334 nan 8.250 nan 0.000 0.441 249 Q N 0.546 120.292 119.800 -0.090 0.000 2.084 249 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 249 Q C 1.801 177.567 176.000 -0.391 0.000 0.978 249 Q CA 1.736 57.349 55.803 -0.317 0.000 0.844 249 Q CB -0.145 28.180 28.738 -0.688 0.000 0.898 249 Q HN 0.449 nan 8.270 nan 0.000 0.426 250 I N -0.023 120.384 120.570 -0.271 0.000 2.226 250 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 250 I C 2.144 178.212 176.117 -0.081 0.000 1.100 250 I CA 1.045 62.259 61.300 -0.143 0.000 1.374 250 I CB -0.529 37.484 38.000 0.020 0.000 1.057 250 I HN 0.287 nan 8.210 nan 0.000 0.413 251 A N -0.059 122.734 122.820 -0.044 0.000 2.015 251 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 251 A C 1.736 179.292 177.584 -0.047 0.000 1.163 251 A CA 0.808 52.833 52.037 -0.021 0.000 0.646 251 A CB -0.389 18.618 19.000 0.011 0.000 0.806 251 A HN 0.363 nan 8.150 nan 0.000 0.448 255 C N 1.588 120.859 119.300 -0.048 0.000 2.446 255 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 255 C C 2.330 177.285 174.990 -0.057 0.000 1.275 255 C CA 1.354 60.345 59.018 -0.045 0.000 1.727 255 C CB -0.693 27.024 27.740 -0.037 0.000 2.010 255 C HN 0.476 nan 8.230 nan 0.000 0.486 256 D N 0.532 120.889 120.400 -0.071 0.000 2.123 256 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 256 D C 2.031 178.279 176.300 -0.086 0.000 0.992 256 D CA 0.782 54.734 54.000 -0.080 0.000 0.833 256 D CB -0.487 40.254 40.800 -0.098 0.000 0.954 256 D HN 0.245 nan 8.370 nan 0.000 0.455 257 L N 0.531 121.699 121.223 -0.091 0.000 2.056 257 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 257 L C 2.148 178.963 176.870 -0.093 0.000 1.078 257 L CA 1.182 55.962 54.840 -0.100 0.000 0.749 257 L CB -0.749 41.250 42.059 -0.099 0.000 0.901 257 L HN 0.108 nan 8.230 nan 0.000 0.433 258 L N -0.685 120.492 121.223 -0.078 0.000 2.217 258 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 258 L C 2.127 178.957 176.870 -0.066 0.000 1.107 258 L CA 0.855 55.651 54.840 -0.074 0.000 0.783 258 L CB -0.761 41.264 42.059 -0.056 0.000 0.919 258 L HN 0.343 nan 8.230 nan 0.000 0.442 259 G N -0.997 107.766 108.800 -0.062 0.000 3.124 259 G HA2 0.233 4.193 3.960 -0.000 0.000 0.212 259 G HA3 0.233 4.193 3.960 -0.000 0.000 0.212 259 G C 1.225 176.089 174.900 -0.060 0.000 1.181 259 G CA 0.394 45.461 45.100 -0.055 0.000 0.803 259 G HN 0.483 nan 8.290 nan 0.000 0.529 260 G N -0.170 108.588 108.800 -0.070 0.000 2.153 260 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 260 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 260 G C 0.416 175.272 174.900 -0.073 0.000 0.994 260 G CA 0.475 45.532 45.100 -0.072 0.000 0.698 260 G HN 0.725 nan 8.290 nan 0.000 0.521 261 K N 0.641 120.993 120.400 -0.079 0.000 2.436 261 K HA 0.166 4.486 4.320 -0.000 0.000 0.275 261 K C 0.177 176.720 176.600 -0.094 0.000 0.999 261 K CA -0.316 55.921 56.287 -0.084 0.000 0.980 261 K CB 0.285 32.729 32.500 -0.093 0.000 0.919 261 K HN 0.146 nan 8.250 nan 0.000 0.484 262 D N 4.414 124.762 120.400 -0.087 0.000 2.450 262 D HA 0.004 4.644 4.640 -0.000 0.000 0.247 262 D C -1.695 174.536 176.300 -0.116 0.000 1.162 262 D CA -1.668 52.279 54.000 -0.089 0.000 0.879 262 D CB 1.262 42.020 40.800 -0.071 0.000 1.163 262 D HN 0.326 nan 8.370 nan 0.000 0.472 263 P HA -0.221 nan 4.420 nan 0.000 0.218 263 P C 1.272 178.467 177.300 -0.176 0.000 1.150 263 P CA 1.335 64.336 63.100 -0.165 0.000 0.841 263 P CB 0.218 31.825 31.700 -0.154 0.000 0.784 264 K N -0.061 120.261 120.400 -0.130 0.000 2.103 264 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 264 K C 1.497 177.991 176.600 -0.177 0.000 1.048 264 K CA 1.256 57.465 56.287 -0.130 0.000 0.930 264 K CB -0.103 32.353 32.500 -0.074 0.000 0.716 264 K HN 0.205 nan 8.250 nan 0.000 0.444 265 E N 0.167 120.269 120.200 -0.164 0.000 2.481 265 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 265 E C 0.597 177.061 176.600 -0.227 0.000 1.047 265 E CA 0.429 56.728 56.400 -0.169 0.000 0.867 265 E CB 0.164 29.789 29.700 -0.126 0.000 0.858 265 E HN 0.318 nan 8.360 nan 0.000 0.513 266 L N 1.860 122.914 121.223 -0.281 0.000 3.048 266 L HA 0.199 4.539 4.340 -0.000 0.000 0.234 266 L C -0.010 176.537 176.870 -0.537 0.000 1.318 266 L CA -0.025 54.617 54.840 -0.330 0.000 1.109 266 L CB 0.038 41.941 42.059 -0.259 0.000 1.480 266 L HN -0.239 nan 8.230 nan 0.000 0.495 267 Q N 1.090 120.483 119.800 -0.679 0.000 2.523 267 Q HA 0.401 4.741 4.340 -0.000 0.000 0.251 267 Q C -0.999 174.411 176.000 -0.985 0.000 1.033 267 Q CA -0.334 54.684 55.803 -1.308 0.000 0.746 267 Q CB 2.798 30.761 28.738 -1.291 0.000 1.189 267 Q HN 0.116 nan 8.270 nan 0.000 0.508 268 V N 3.717 123.170 119.914 -0.768 0.000 2.384 268 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 268 V C -0.725 175.318 176.094 -0.086 0.000 1.020 268 V CA -0.720 61.393 62.300 -0.312 0.000 0.850 268 V CB 1.610 33.262 31.823 -0.285 0.000 0.987 268 V HN 0.529 nan 8.190 nan 0.000 0.436 269 L N 6.077 127.350 121.223 0.083 0.000 2.342 269 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 269 L C -1.266 175.829 176.870 0.375 0.000 0.997 269 L CA -0.107 54.892 54.840 0.265 0.000 0.838 269 L CB 1.165 43.454 42.059 0.383 0.000 1.224 269 L HN 0.541 nan 8.230 nan 0.000 0.416 270 W N 3.145 124.458 121.300 0.021 0.000 2.365 270 W HA 0.503 5.163 4.660 -0.000 0.000 0.316 270 W C 0.166 176.821 176.519 0.225 0.000 1.164 270 W CA -0.702 56.680 57.345 0.062 0.000 1.204 270 W CB 1.002 30.424 29.460 -0.065 0.000 1.213 270 W HN 0.457 nan 8.180 nan 0.000 0.539 271 Q N 3.907 123.948 119.800 0.402 0.000 2.286 271 Q HA 0.325 4.665 4.340 -0.000 0.000 0.257 271 Q C -2.040 174.141 176.000 0.303 0.000 0.941 271 Q CA -1.660 54.324 55.803 0.302 0.000 0.912 271 Q CB 0.635 29.480 28.738 0.178 0.000 1.192 271 Q HN 0.028 nan 8.270 nan 0.000 0.410 272 P HA 0.262 nan 4.420 nan 0.000 0.276 272 P C -1.134 176.205 177.300 0.064 0.000 1.244 272 P CA -0.484 62.700 63.100 0.140 0.000 0.801 272 P CB 0.960 32.724 31.700 0.107 0.000 1.006 273 E N 0.597 120.796 120.200 -0.001 0.000 2.367 273 E HA 0.487 4.837 4.350 -0.000 0.000 0.273 273 E C -1.169 175.394 176.600 -0.062 0.000 0.903 273 E CA -1.118 55.273 56.400 -0.014 0.000 0.764 273 E CB 2.083 31.779 29.700 -0.006 0.000 1.252 273 E HN 0.392 nan 8.360 nan 0.000 0.446 274 I N 2.830 123.370 120.570 -0.051 0.000 2.352 274 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 274 I C 0.332 176.417 176.117 -0.054 0.000 1.036 274 I CA 0.066 61.325 61.300 -0.067 0.000 1.336 274 I CB 0.579 38.550 38.000 -0.047 0.000 1.407 274 I HN 0.575 nan 8.210 nan 0.000 0.497 275 G N 5.983 114.743 108.800 -0.066 0.000 2.563 275 G HA2 0.225 4.185 3.960 -0.000 0.000 0.283 275 G HA3 0.225 4.185 3.960 -0.000 0.000 0.283 275 G C -0.591 174.286 174.900 -0.038 0.000 1.309 275 G CA -0.562 44.508 45.100 -0.051 0.000 1.022 275 G HN 0.649 nan 8.290 nan 0.000 0.501 276 E N -0.335 119.846 120.200 -0.031 0.000 2.229 276 E HA 0.486 4.836 4.350 -0.000 0.000 0.283 276 E C 0.166 176.751 176.600 -0.025 0.000 1.030 276 E CA 0.060 56.446 56.400 -0.024 0.000 0.836 276 E CB 1.470 31.159 29.700 -0.018 0.000 1.068 276 E HN 0.568 nan 8.360 nan 0.000 0.401 277 G N 1.674 110.461 108.800 -0.022 0.000 2.687 277 G HA2 0.306 4.266 3.960 -0.000 0.000 0.291 277 G HA3 0.306 4.266 3.960 -0.000 0.000 0.291 277 G C -0.381 174.510 174.900 -0.015 0.000 1.420 277 G CA -0.431 44.656 45.100 -0.022 0.000 0.796 277 G HN 0.374 nan 8.290 nan 0.000 0.485 278 E N -0.957 119.234 120.200 -0.014 0.000 2.714 278 E HA 0.201 4.551 4.350 -0.000 0.000 0.219 278 E C 1.409 178.005 176.600 -0.008 0.000 0.979 278 E CA 0.519 56.914 56.400 -0.008 0.000 1.092 278 E CB 0.855 30.551 29.700 -0.007 0.000 1.049 278 E HN 0.483 nan 8.360 nan 0.000 0.487 279 T N -2.450 112.095 114.554 -0.015 0.000 3.043 279 T HA 0.069 4.419 4.350 -0.000 0.000 0.272 279 T C 0.094 174.780 174.700 -0.023 0.000 0.990 279 T CA -0.513 61.575 62.100 -0.019 0.000 0.897 279 T CB -0.003 68.847 68.868 -0.031 0.000 1.111 279 T HN -0.001 nan 8.240 nan 0.000 0.529 280 D N 1.597 121.988 120.400 -0.015 0.000 2.467 280 D HA 0.483 5.123 4.640 -0.000 0.000 0.220 280 D C 0.218 176.541 176.300 0.039 0.000 1.103 280 D CA -0.515 53.481 54.000 -0.007 0.000 0.886 280 D CB 0.945 41.735 40.800 -0.017 0.000 1.025 280 D HN 0.324 nan 8.370 nan 0.000 0.514 281 G N 0.627 109.478 108.800 0.084 0.000 2.489 281 G HA2 0.452 4.412 3.960 -0.000 0.000 0.327 281 G HA3 0.452 4.412 3.960 -0.000 0.000 0.327 281 G C -0.192 174.813 174.900 0.176 0.000 1.189 281 G CA -0.839 44.323 45.100 0.103 0.000 0.962 281 G HN 0.324 nan 8.290 nan 0.000 0.486 282 V N 1.355 121.315 119.914 0.077 0.000 2.617 282 V HA -0.064 4.056 4.120 -0.000 0.000 0.304 282 V C 0.903 176.942 176.094 -0.092 0.000 1.040 282 V CA -0.516 61.786 62.300 0.003 0.000 1.149 282 V CB 0.758 32.574 31.823 -0.012 0.000 0.914 282 V HN 0.730 nan 8.190 nan 0.000 0.487 283 N N 6.251 124.741 118.700 -0.351 0.000 2.411 283 N HA 0.021 4.761 4.740 -0.000 0.000 0.282 283 N C 0.526 175.929 175.510 -0.179 0.000 1.322 283 N CA 0.250 53.012 53.050 -0.479 0.000 0.943 283 N CB -0.485 37.602 38.487 -0.667 0.000 1.266 283 N HN 0.821 nan 8.380 nan 0.000 0.486 284 R N 0.000 120.447 120.500 -0.089 0.000 2.786 284 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 284 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 284 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535