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 2c9i_1_F DATA FIRST_RESID 2 DATA SEQUENCE YPSIKETMRV QLSMEGSVNY HAFKCTGKGE GKPYEGTQSL NITITEGGPL DATA SEQUENCE PFAFDILSHA FXXXIKVFAK YPKEIPDFFK QSLPGGFSWE RVSTYEDGGV DATA SEQUENCE LSATQETSLQ GDCIICKVKV LGTNFPANGP VMQKKTCGWE PSTETVIPRD DATA SEQUENCE GGLLLRDTPA LMLADGGHLS CFMETTYKSK KEVKLPELHF HHLRMEKLNI DATA SEQUENCE SDDWKTVEQH ESVVASYSQV PSKLGHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.948 175.900 0.080 0.000 1.272 2 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 2 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 3 P HA 0.001 nan 4.420 nan 0.000 0.259 3 P C 0.383 177.741 177.300 0.098 0.000 1.163 3 P CA 1.846 65.006 63.100 0.100 0.000 0.760 3 P CB 0.422 32.164 31.700 0.070 0.000 0.762 4 S N 1.468 117.218 115.700 0.083 0.000 3.476 4 S HA -0.159 4.311 4.470 -0.000 0.000 0.309 4 S C 0.122 174.772 174.600 0.083 0.000 1.222 4 S CA 0.606 58.848 58.200 0.071 0.000 0.922 4 S CB -2.370 60.859 63.200 0.048 0.000 1.023 4 S HN 0.358 nan 8.310 nan 0.000 0.591 5 I N 1.490 122.139 120.570 0.131 0.000 2.354 5 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 5 I C 0.637 176.917 176.117 0.270 0.000 1.007 5 I CA -0.668 60.712 61.300 0.133 0.000 1.167 5 I CB 1.059 39.088 38.000 0.049 0.000 1.320 5 I HN 0.235 nan 8.210 nan 0.000 0.458 6 K N 3.300 123.822 120.400 0.204 0.000 2.109 6 K HA 0.216 4.536 4.320 -0.000 0.000 0.243 6 K C 0.862 177.649 176.600 0.313 0.000 1.006 6 K CA -0.577 55.844 56.287 0.224 0.000 0.917 6 K CB 1.415 33.997 32.500 0.136 0.000 1.081 6 K HN 0.311 nan 8.250 nan 0.000 0.468 7 E N 0.284 120.633 120.200 0.248 0.000 2.160 7 E HA -0.134 4.215 4.350 -0.000 0.000 0.195 7 E C 0.099 176.842 176.600 0.239 0.000 0.991 7 E CA 1.260 57.819 56.400 0.264 0.000 0.810 7 E CB 0.202 29.985 29.700 0.139 0.000 0.742 7 E HN 0.450 nan 8.360 nan 0.000 0.466 8 T N -0.031 114.635 114.554 0.187 0.000 2.841 8 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 8 T C -0.807 174.000 174.700 0.179 0.000 0.991 8 T CA -0.891 61.318 62.100 0.181 0.000 0.966 8 T CB 0.505 69.452 68.868 0.133 0.000 0.962 8 T HN -0.088 nan 8.240 nan 0.000 0.438 9 M N 3.572 123.317 119.600 0.243 0.000 2.598 9 M HA 0.545 5.024 4.480 -0.000 0.000 0.317 9 M C -0.066 176.385 176.300 0.251 0.000 1.179 9 M CA -0.756 54.682 55.300 0.229 0.000 0.936 9 M CB 2.377 35.097 32.600 0.200 0.000 1.713 9 M HN 0.611 nan 8.290 nan 0.000 0.460 10 R N 0.198 120.809 120.500 0.184 0.000 2.536 10 R HA 0.766 5.106 4.340 -0.000 0.000 0.279 10 R C -1.102 175.305 176.300 0.179 0.000 1.001 10 R CA -0.498 55.693 56.100 0.151 0.000 1.027 10 R CB 1.601 31.960 30.300 0.100 0.000 1.096 10 R HN 0.460 nan 8.270 nan 0.000 0.502 11 V N 2.317 122.320 119.914 0.148 0.000 2.588 11 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 11 V C -0.765 175.396 176.094 0.111 0.000 1.042 11 V CA -0.689 61.705 62.300 0.157 0.000 0.877 11 V CB 1.717 33.642 31.823 0.171 0.000 0.996 11 V HN 0.671 nan 8.190 nan 0.000 0.425 12 Q N 4.182 124.046 119.800 0.107 0.000 2.330 12 Q HA 0.752 5.091 4.340 -0.000 0.000 0.269 12 Q C -1.901 174.159 176.000 0.101 0.000 1.022 12 Q CA -0.545 55.312 55.803 0.090 0.000 0.796 12 Q CB 2.367 31.145 28.738 0.068 0.000 1.271 12 Q HN 0.766 nan 8.270 nan 0.000 0.450 13 L N 2.727 124.021 121.223 0.119 0.000 2.401 13 L HA 0.704 5.044 4.340 -0.000 0.000 0.266 13 L C -1.420 175.534 176.870 0.141 0.000 0.991 13 L CA -0.333 54.593 54.840 0.144 0.000 0.818 13 L CB 2.351 44.544 42.059 0.223 0.000 1.321 13 L HN 0.801 nan 8.230 nan 0.000 0.413 14 S N 4.811 120.575 115.700 0.107 0.000 2.538 14 S HA 0.743 5.213 4.470 -0.000 0.000 0.288 14 S C -0.839 173.799 174.600 0.063 0.000 1.108 14 S CA -0.782 57.475 58.200 0.095 0.000 0.971 14 S CB 1.847 65.076 63.200 0.049 0.000 1.041 14 S HN 0.779 nan 8.310 nan 0.000 0.483 15 M N 2.865 122.517 119.600 0.087 0.000 2.386 15 M HA 0.535 5.015 4.480 -0.000 0.000 0.293 15 M C -1.758 174.528 176.300 -0.023 0.000 1.120 15 M CA -0.235 55.073 55.300 0.013 0.000 0.909 15 M CB 2.072 34.672 32.600 -0.001 0.000 1.661 15 M HN 1.049 nan 8.290 nan 0.000 0.452 16 E N 3.317 123.430 120.200 -0.146 0.000 2.408 16 E HA 0.926 5.275 4.350 -0.000 0.000 0.275 16 E C -0.745 175.597 176.600 -0.430 0.000 0.935 16 E CA -0.931 55.301 56.400 -0.280 0.000 0.775 16 E CB 2.623 32.219 29.700 -0.174 0.000 1.277 16 E HN 0.927 nan 8.360 nan 0.000 0.455 17 G N 0.528 108.936 108.800 -0.653 0.000 2.356 17 G HA2 0.376 4.335 3.960 -0.000 0.000 0.266 17 G HA3 0.376 4.335 3.960 -0.000 0.000 0.266 17 G C -1.298 173.239 174.900 -0.605 0.000 1.312 17 G CA -0.261 44.524 45.100 -0.525 0.000 0.922 17 G HN 1.242 nan 8.290 nan 0.000 0.480 18 S N -1.794 113.788 115.700 -0.198 0.000 2.537 18 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 18 S C -1.382 173.315 174.600 0.163 0.000 1.142 18 S CA -0.575 57.686 58.200 0.101 0.000 0.870 18 S CB 2.022 65.245 63.200 0.038 0.000 1.112 18 S HN 1.612 nan 8.310 nan 0.000 0.466 19 V N 2.298 122.293 119.914 0.134 0.000 2.577 19 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 19 V C 0.099 176.089 176.094 -0.172 0.000 1.042 19 V CA -0.837 61.310 62.300 -0.254 0.000 0.872 19 V CB 1.173 32.333 31.823 -1.104 0.000 0.998 19 V HN 1.132 nan 8.190 nan 0.000 0.423 20 N N 4.562 123.164 118.700 -0.163 0.000 2.650 20 N HA -0.238 4.502 4.740 -0.000 0.000 0.272 20 N C 0.004 175.495 175.510 -0.032 0.000 1.058 20 N CA 1.099 54.028 53.050 -0.203 0.000 0.765 20 N CB -0.588 37.865 38.487 -0.057 0.000 0.902 20 N HN 0.991 nan 8.380 nan 0.000 0.551 21 Y N -4.158 116.207 120.300 0.107 0.000 4.897 21 Y HA -0.335 4.215 4.550 0.000 0.000 0.263 21 Y C 0.706 176.704 175.900 0.163 0.000 0.945 21 Y CA 1.323 59.490 58.100 0.112 0.000 1.858 21 Y CB -1.433 37.085 38.460 0.096 0.000 1.296 21 Y HN 0.623 nan 8.280 nan 0.000 0.490 22 H N 1.208 120.420 119.070 0.238 0.000 2.581 22 H HA 0.723 5.279 4.556 -0.001 0.000 0.308 22 H C -0.099 175.441 175.328 0.354 0.000 1.040 22 H CA 0.242 56.461 56.048 0.284 0.000 1.231 22 H CB 1.010 30.971 29.762 0.333 0.000 1.396 22 H HN 0.312 nan 8.280 nan 0.000 0.467 23 A N 5.247 128.031 122.820 -0.059 0.000 2.340 23 A HA 0.540 4.859 4.320 -0.000 0.000 0.268 23 A C -0.884 176.746 177.584 0.076 0.000 1.100 23 A CA -0.304 51.729 52.037 -0.006 0.000 0.803 23 A CB 0.007 18.962 19.000 -0.075 0.000 1.043 23 A HN 0.688 nan 8.150 nan 0.000 0.488 24 F N -1.141 118.838 119.950 0.049 0.000 2.713 24 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 24 F C -0.939 174.926 175.800 0.109 0.000 1.141 24 F CA -1.100 56.968 58.000 0.114 0.000 0.939 24 F CB 1.493 40.648 39.000 0.258 0.000 1.325 24 F HN 0.459 nan 8.300 nan 0.000 0.453 25 K N 1.369 121.935 120.400 0.277 0.000 2.464 25 K HA 0.754 5.074 4.320 -0.000 0.000 0.253 25 K C -1.946 174.854 176.600 0.334 0.000 0.933 25 K CA -0.662 55.734 56.287 0.182 0.000 0.801 25 K CB 2.416 34.967 32.500 0.083 0.000 1.271 25 K HN 0.867 nan 8.250 nan 0.000 0.430 26 C N 0.939 120.441 119.300 0.335 0.000 2.898 26 C HA 0.700 5.160 4.460 -0.000 0.000 0.304 26 C C -0.320 174.858 174.990 0.313 0.000 1.237 26 C CA -0.660 58.601 59.018 0.406 0.000 1.529 26 C CB 1.840 30.001 27.740 0.701 0.000 2.021 26 C HN 0.930 nan 8.230 nan 0.000 0.474 27 T N -0.641 114.075 114.554 0.270 0.000 2.906 27 T HA 0.840 5.190 4.350 -0.000 0.000 0.295 27 T C -0.502 174.314 174.700 0.194 0.000 1.061 27 T CA -0.403 61.822 62.100 0.209 0.000 1.000 27 T CB 1.945 70.891 68.868 0.130 0.000 1.103 27 T HN 1.196 nan 8.240 nan 0.000 0.486 28 G N 1.126 110.034 108.800 0.180 0.000 2.643 28 G HA2 0.619 4.579 3.960 -0.000 0.000 0.305 28 G HA3 0.619 4.579 3.960 -0.000 0.000 0.305 28 G C -1.343 173.615 174.900 0.096 0.000 1.387 28 G CA -0.878 44.303 45.100 0.135 0.000 0.982 28 G HN 0.736 nan 8.290 nan 0.000 0.501 29 K N 1.085 121.518 120.400 0.056 0.000 2.323 29 K HA 0.719 5.038 4.320 -0.000 0.000 0.259 29 K C -0.134 176.482 176.600 0.026 0.000 0.947 29 K CA -0.539 55.775 56.287 0.045 0.000 0.819 29 K CB 2.254 34.773 32.500 0.032 0.000 1.109 29 K HN 0.748 nan 8.250 nan 0.000 0.429 30 G N 1.491 110.309 108.800 0.031 0.000 2.619 30 G HA2 0.451 4.411 3.960 -0.000 0.000 0.305 30 G HA3 0.451 4.411 3.960 -0.000 0.000 0.305 30 G C -1.599 173.302 174.900 0.002 0.000 1.330 30 G CA -0.494 44.605 45.100 -0.001 0.000 0.789 30 G HN 0.513 nan 8.290 nan 0.000 0.487 31 E N -1.432 118.736 120.200 -0.054 0.000 2.435 31 E HA 0.762 5.112 4.350 -0.000 0.000 0.272 31 E C -0.310 176.160 176.600 -0.217 0.000 1.031 31 E CA -0.362 56.015 56.400 -0.039 0.000 0.872 31 E CB 1.444 31.157 29.700 0.021 0.000 1.588 31 E HN 1.989 nan 8.360 nan 0.000 0.460 32 G N -0.118 108.617 108.800 -0.108 0.000 2.322 32 G HA2 0.389 4.348 3.960 -0.000 0.000 0.295 32 G HA3 0.389 4.348 3.960 -0.000 0.000 0.295 32 G C -1.682 173.354 174.900 0.227 0.000 1.369 32 G CA -0.896 44.094 45.100 -0.183 0.000 0.821 32 G HN 0.262 nan 8.290 nan 0.000 0.536 33 K N 1.233 121.781 120.400 0.246 0.000 2.404 33 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 33 K C -2.129 174.691 176.600 0.367 0.000 1.026 33 K CA -1.856 54.610 56.287 0.299 0.000 0.951 33 K CB 2.364 34.985 32.500 0.202 0.000 1.203 33 K HN 0.064 nan 8.250 nan 0.000 0.446 34 P HA -0.118 nan 4.420 nan 0.000 0.216 34 P C 0.801 178.034 177.300 -0.111 0.000 1.150 34 P CA 1.268 64.324 63.100 -0.073 0.000 0.837 34 P CB 0.060 31.482 31.700 -0.463 0.000 0.786 35 Y N -0.367 120.004 120.300 0.118 0.000 2.395 35 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 35 Y C 2.189 178.156 175.900 0.111 0.000 1.123 35 Y CA 0.865 59.034 58.100 0.115 0.000 1.227 35 Y CB -0.659 37.862 38.460 0.102 0.000 1.012 35 Y HN 0.032 nan 8.280 nan 0.000 0.552 36 E N -0.780 119.569 120.200 0.249 0.000 2.371 36 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 36 E C 1.499 178.181 176.600 0.137 0.000 1.012 36 E CA 0.542 57.046 56.400 0.173 0.000 0.860 36 E CB 0.054 29.847 29.700 0.155 0.000 0.811 36 E HN 0.482 nan 8.360 nan 0.000 0.502 37 G N 2.035 110.924 108.800 0.149 0.000 2.137 37 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.237 37 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.237 37 G C 0.288 175.245 174.900 0.095 0.000 1.002 37 G CA 0.511 45.681 45.100 0.117 0.000 0.702 37 G HN 0.324 nan 8.290 nan 0.000 0.515 38 T N -2.321 112.292 114.554 0.099 0.000 2.912 38 T HA 0.799 5.149 4.350 -0.000 0.000 0.288 38 T C -0.539 174.035 174.700 -0.210 0.000 1.030 38 T CA 0.142 62.220 62.100 -0.037 0.000 1.020 38 T CB 2.455 71.366 68.868 0.071 0.000 1.056 38 T HN 1.331 nan 8.240 nan 0.000 0.480 39 Q N 0.136 119.652 119.800 -0.474 0.000 2.472 39 Q HA 0.684 5.024 4.340 -0.000 0.000 0.281 39 Q C -1.585 174.132 176.000 -0.471 0.000 0.997 39 Q CA -1.042 54.381 55.803 -0.633 0.000 0.828 39 Q CB 1.793 29.912 28.738 -1.031 0.000 1.443 39 Q HN 0.669 nan 8.270 nan 0.000 0.390 40 S N 1.166 116.693 115.700 -0.288 0.000 2.548 40 S HA 0.801 5.270 4.470 -0.000 0.000 0.286 40 S C -1.909 172.631 174.600 -0.101 0.000 1.098 40 S CA -0.623 57.512 58.200 -0.108 0.000 0.930 40 S CB 1.600 64.808 63.200 0.013 0.000 1.070 40 S HN 0.587 nan 8.310 nan 0.000 0.480 41 L N 4.267 125.460 121.223 -0.051 0.000 2.439 41 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 41 L C -1.395 175.448 176.870 -0.046 0.000 0.972 41 L CA -0.316 54.505 54.840 -0.031 0.000 0.836 41 L CB 1.984 44.046 42.059 0.005 0.000 1.255 41 L HN 0.683 nan 8.230 nan 0.000 0.404 42 N N 6.579 125.255 118.700 -0.040 0.000 2.437 42 N HA 0.413 5.153 4.740 -0.000 0.000 0.243 42 N C -0.887 174.582 175.510 -0.068 0.000 1.041 42 N CA -0.039 52.973 53.050 -0.062 0.000 0.940 42 N CB 1.370 39.831 38.487 -0.044 0.000 1.133 42 N HN 0.507 nan 8.380 nan 0.000 0.506 43 I N 1.021 121.512 120.570 -0.132 0.000 2.321 43 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 43 I C 0.768 176.828 176.117 -0.095 0.000 0.998 43 I CA -0.404 60.809 61.300 -0.146 0.000 1.227 43 I CB 1.645 39.426 38.000 -0.364 0.000 1.368 43 I HN 0.217 nan 8.210 nan 0.000 0.466 44 T N 7.243 121.796 114.554 -0.000 0.000 2.794 44 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 44 T C -0.311 174.456 174.700 0.113 0.000 0.987 44 T CA -0.528 61.588 62.100 0.026 0.000 0.993 44 T CB 0.512 69.395 68.868 0.025 0.000 0.939 44 T HN 0.338 nan 8.240 nan 0.000 0.449 45 I N 5.813 126.453 120.570 0.118 0.000 2.308 45 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 45 I C 1.884 178.093 176.117 0.153 0.000 1.078 45 I CA -0.414 61.001 61.300 0.192 0.000 1.292 45 I CB 1.133 39.246 38.000 0.188 0.000 1.423 45 I HN 0.847 nan 8.210 nan 0.000 0.493 46 T N 1.366 116.019 114.554 0.166 0.000 3.009 46 T HA 0.163 4.513 4.350 -0.000 0.000 0.258 46 T C 0.636 175.406 174.700 0.117 0.000 1.063 46 T CA 0.414 62.586 62.100 0.120 0.000 1.139 46 T CB 0.113 69.045 68.868 0.107 0.000 0.890 46 T HN 0.525 nan 8.240 nan 0.000 0.471 47 E N -0.321 119.971 120.200 0.153 0.000 2.314 47 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 47 E C -0.092 176.627 176.600 0.199 0.000 0.884 47 E CA -0.619 55.863 56.400 0.137 0.000 0.753 47 E CB 1.945 31.704 29.700 0.097 0.000 1.213 47 E HN 0.298 nan 8.360 nan 0.000 0.432 48 G N 1.854 110.752 108.800 0.165 0.000 2.131 48 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.201 48 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.201 48 G C 0.678 175.739 174.900 0.269 0.000 1.000 48 G CA 0.064 45.301 45.100 0.229 0.000 0.680 48 G HN 1.159 nan 8.290 nan 0.000 0.514 49 G N -0.014 108.885 108.800 0.164 0.000 2.582 49 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.300 49 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.300 49 G C -1.527 173.423 174.900 0.082 0.000 1.300 49 G CA 0.582 45.750 45.100 0.113 0.000 0.959 49 G HN 1.098 nan 8.290 nan 0.000 0.548 50 P HA 0.472 nan 4.420 nan 0.000 0.282 50 P C -0.097 177.100 177.300 -0.171 0.000 1.262 50 P CA -0.701 62.382 63.100 -0.028 0.000 0.773 50 P CB 0.796 32.485 31.700 -0.019 0.000 0.879 51 L N 7.273 128.312 121.223 -0.307 0.000 2.499 51 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 51 L C -0.938 175.522 176.870 -0.682 0.000 1.195 51 L CA -0.818 53.633 54.840 -0.649 0.000 0.882 51 L CB -0.445 41.026 42.059 -0.979 0.000 1.133 51 L HN 0.398 nan 8.230 nan 0.000 0.483 52 P HA -0.037 nan 4.420 nan 0.000 0.241 52 P C -0.254 176.871 177.300 -0.292 0.000 1.191 52 P CA 0.563 63.416 63.100 -0.412 0.000 0.771 52 P CB 0.031 31.531 31.700 -0.334 0.000 0.929 53 F N -1.086 118.655 119.950 -0.349 0.000 2.557 53 F HA 0.816 5.343 4.527 -0.000 0.000 0.336 53 F C -0.003 175.591 175.800 -0.344 0.000 1.058 53 F CA -2.334 55.464 58.000 -0.337 0.000 0.988 53 F CB 0.165 38.939 39.000 -0.377 0.000 1.275 53 F HN -0.214 nan 8.300 nan 0.000 0.488 54 A N 1.614 124.379 122.820 -0.092 0.000 2.524 54 A HA 0.126 4.446 4.320 -0.000 0.000 0.250 54 A C 0.605 178.179 177.584 -0.017 0.000 1.078 54 A CA -0.275 51.677 52.037 -0.142 0.000 0.761 54 A CB -0.758 18.180 19.000 -0.103 0.000 1.012 54 A HN 0.974 nan 8.150 nan 0.000 0.500 55 F N 1.965 121.783 119.950 -0.221 0.000 2.269 55 F HA -0.186 4.341 4.527 -0.001 0.000 0.301 55 F C 1.498 177.413 175.800 0.192 0.000 1.082 55 F CA 2.180 60.173 58.000 -0.013 0.000 1.360 55 F CB 0.113 39.187 39.000 0.124 0.000 1.041 55 F HN 0.695 nan 8.300 nan 0.000 0.512 56 D N 1.020 121.561 120.400 0.235 0.000 2.190 56 D HA -0.225 4.415 4.640 -0.000 0.000 0.200 56 D C 2.174 178.745 176.300 0.452 0.000 0.992 56 D CA 1.881 56.069 54.000 0.312 0.000 0.854 56 D CB -0.551 40.311 40.800 0.103 0.000 0.936 56 D HN 0.619 nan 8.370 nan 0.000 0.462 57 I N -2.385 118.359 120.570 0.290 0.000 3.334 57 I HA -0.040 4.130 4.170 -0.000 0.000 0.282 57 I C 1.495 177.755 176.117 0.238 0.000 1.313 57 I CA 0.689 62.216 61.300 0.378 0.000 1.396 57 I CB -0.143 37.928 38.000 0.117 0.000 1.054 57 I HN -0.112 nan 8.210 nan 0.000 0.495 58 L N -0.448 120.811 121.223 0.059 0.000 2.609 58 L HA 0.205 4.545 4.340 -0.000 0.000 0.230 58 L C 2.369 179.261 176.870 0.037 0.000 1.087 58 L CA 0.045 54.871 54.840 -0.023 0.000 0.874 58 L CB -0.156 41.827 42.059 -0.128 0.000 1.114 58 L HN 0.087 nan 8.230 nan 0.000 0.488 59 S N -0.234 115.489 115.700 0.038 0.000 2.370 59 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 59 S C 1.775 176.399 174.600 0.039 0.000 1.033 59 S CA 1.660 59.928 58.200 0.113 0.000 1.011 59 S CB -0.337 62.914 63.200 0.085 0.000 0.852 59 S HN 0.539 nan 8.310 nan 0.000 0.457 60 H N 0.653 119.706 119.070 -0.027 0.000 2.421 60 H HA 0.064 4.620 4.556 -0.000 0.000 0.298 60 H C 2.207 177.511 175.328 -0.041 0.000 1.087 60 H CA 1.100 57.070 56.048 -0.131 0.000 1.330 60 H CB -0.095 29.505 29.762 -0.271 0.000 1.388 60 H HN 0.437 nan 8.280 nan 0.000 0.526 61 A N 0.379 123.299 122.820 0.168 0.000 2.021 61 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 61 A C 0.567 178.278 177.584 0.211 0.000 1.163 61 A CA 0.165 52.364 52.037 0.268 0.000 0.676 61 A CB -0.185 18.912 19.000 0.162 0.000 0.818 61 A HN 0.105 nan 8.150 nan 0.000 0.453 67 K N 2.290 122.687 120.400 -0.006 0.000 2.551 67 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 67 K C 1.600 178.006 176.600 -0.323 0.000 1.027 67 K CA 0.432 56.472 56.287 -0.413 0.000 1.059 67 K CB 0.250 31.921 32.500 -1.381 0.000 0.831 67 K HN 0.477 nan 8.250 nan 0.000 0.508 68 V N 0.393 120.229 119.914 -0.130 0.000 2.407 68 V HA -0.169 3.950 4.120 -0.000 0.000 0.248 68 V C 1.022 176.872 176.094 -0.406 0.000 1.055 68 V CA 1.276 63.407 62.300 -0.282 0.000 1.049 68 V CB -0.586 30.987 31.823 -0.417 0.000 0.662 68 V HN 0.136 nan 8.190 nan 0.000 0.455 69 F N 1.297 121.217 119.950 -0.049 0.000 2.652 69 F HA 0.591 5.118 4.527 -0.000 0.000 0.352 69 F C 0.421 176.177 175.800 -0.072 0.000 1.259 69 F CA 0.205 58.170 58.000 -0.057 0.000 1.249 69 F CB -0.262 38.711 39.000 -0.045 0.000 1.628 69 F HN 0.048 nan 8.300 nan 0.000 0.654 70 A N 2.470 125.319 122.820 0.049 0.000 2.437 70 A HA 0.454 4.774 4.320 -0.000 0.000 0.293 70 A C -0.727 176.914 177.584 0.096 0.000 1.038 70 A CA -1.042 51.003 52.037 0.013 0.000 0.708 70 A CB 1.079 20.053 19.000 -0.042 0.000 1.251 70 A HN 0.419 nan 8.150 nan 0.000 0.409 71 K N 2.274 122.688 120.400 0.023 0.000 2.338 71 K HA 0.348 4.668 4.320 -0.000 0.000 0.290 71 K C -1.558 175.041 176.600 -0.002 0.000 1.069 71 K CA 0.308 56.633 56.287 0.063 0.000 0.941 71 K CB 0.075 32.599 32.500 0.041 0.000 1.023 71 K HN 0.632 nan 8.250 nan 0.000 0.477 72 Y N 5.012 125.330 120.300 0.030 0.000 2.377 72 Y HA 0.301 4.851 4.550 -0.000 0.000 0.339 72 Y C -1.640 174.280 175.900 0.034 0.000 1.011 72 Y CA -2.025 56.083 58.100 0.012 0.000 1.093 72 Y CB 1.231 39.706 38.460 0.025 0.000 1.201 72 Y HN 0.629 nan 8.280 nan 0.000 0.455 73 P HA 0.046 nan 4.420 nan 0.000 0.274 73 P C 0.480 177.844 177.300 0.106 0.000 1.237 73 P CA -0.455 62.684 63.100 0.064 0.000 0.793 73 P CB 1.223 32.912 31.700 -0.018 0.000 0.977 74 K N 1.933 122.380 120.400 0.078 0.000 2.152 74 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 74 K C 1.252 177.886 176.600 0.057 0.000 1.048 74 K CA 1.650 57.976 56.287 0.064 0.000 0.933 74 K CB 0.008 32.529 32.500 0.035 0.000 0.721 74 K HN 0.526 nan 8.250 nan 0.000 0.447 75 E N 0.391 120.620 120.200 0.048 0.000 2.358 75 E HA -0.028 4.321 4.350 -0.000 0.000 0.195 75 E C 0.701 177.322 176.600 0.035 0.000 1.010 75 E CA 0.293 56.726 56.400 0.055 0.000 0.856 75 E CB -0.070 29.686 29.700 0.092 0.000 0.795 75 E HN 0.332 nan 8.360 nan 0.000 0.504 76 I N 2.841 123.405 120.570 -0.011 0.000 2.362 76 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 76 I C -2.437 173.696 176.117 0.026 0.000 0.994 76 I CA -2.760 58.495 61.300 -0.075 0.000 1.158 76 I CB 1.693 39.478 38.000 -0.359 0.000 1.315 76 I HN -0.309 nan 8.210 nan 0.000 0.451 77 P HA -0.058 nan 4.420 nan 0.000 0.261 77 P C -0.703 176.452 177.300 -0.241 0.000 1.183 77 P CA 0.052 63.133 63.100 -0.032 0.000 0.761 77 P CB 0.395 32.087 31.700 -0.012 0.000 0.785 78 D N 3.252 123.387 120.400 -0.442 0.000 2.468 78 D HA 0.046 4.686 4.640 -0.000 0.000 0.218 78 D C 0.769 176.600 176.300 -0.782 0.000 1.155 78 D CA -0.473 52.923 54.000 -1.007 0.000 0.924 78 D CB -0.282 39.819 40.800 -1.165 0.000 1.029 78 D HN 0.207 nan 8.370 nan 0.000 0.515 79 F N 3.229 122.667 119.950 -0.854 0.000 2.120 79 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 79 F C 1.173 176.413 175.800 -0.932 0.000 1.095 79 F CA 1.684 59.158 58.000 -0.876 0.000 1.249 79 F CB -0.097 38.258 39.000 -1.075 0.000 0.995 79 F HN 0.299 nan 8.300 nan 0.000 0.480 80 F N 0.249 119.877 119.950 -0.536 0.000 2.163 80 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 80 F C 2.307 177.727 175.800 -0.633 0.000 1.094 80 F CA 1.076 58.656 58.000 -0.701 0.000 1.290 80 F CB -0.768 37.972 39.000 -0.432 0.000 1.017 80 F HN -0.237 nan 8.300 nan 0.000 0.483 81 K N 0.231 120.331 120.400 -0.500 0.000 2.155 81 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 81 K C 2.017 178.320 176.600 -0.495 0.000 1.052 81 K CA 1.089 57.051 56.287 -0.541 0.000 0.948 81 K CB -0.253 31.763 32.500 -0.808 0.000 0.728 81 K HN 0.391 nan 8.250 nan 0.000 0.448 82 Q N -0.006 119.421 119.800 -0.622 0.000 2.079 82 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 82 Q C 1.956 177.754 176.000 -0.336 0.000 0.974 82 Q CA 1.365 56.938 55.803 -0.385 0.000 0.840 82 Q CB 0.136 28.644 28.738 -0.383 0.000 0.898 82 Q HN 0.152 nan 8.270 nan 0.000 0.430 83 S N 0.775 116.171 115.700 -0.508 0.000 2.470 83 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 83 S C 1.749 176.339 174.600 -0.017 0.000 1.006 83 S CA 0.147 58.112 58.200 -0.390 0.000 0.934 83 S CB 0.016 62.744 63.200 -0.786 0.000 0.778 83 S HN 0.298 nan 8.310 nan 0.000 0.517 84 L N 1.913 123.150 121.223 0.024 0.000 1.989 84 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 84 L C -0.950 175.972 176.870 0.087 0.000 1.071 84 L CA 1.825 56.774 54.840 0.181 0.000 0.749 84 L CB -1.493 40.627 42.059 0.101 0.000 0.890 84 L HN 0.211 nan 8.230 nan 0.000 0.431 85 P HA -0.143 nan 4.420 nan 0.000 0.215 85 P C 1.311 178.624 177.300 0.022 0.000 1.157 85 P CA 1.778 64.892 63.100 0.022 0.000 0.874 85 P CB -0.228 31.479 31.700 0.012 0.000 0.790 86 G N -1.970 106.840 108.800 0.018 0.000 2.623 86 G HA2 0.352 4.312 3.960 -0.000 0.000 0.214 86 G HA3 0.352 4.312 3.960 -0.000 0.000 0.214 86 G C 0.559 175.480 174.900 0.035 0.000 1.138 86 G CA 0.487 45.597 45.100 0.017 0.000 0.794 86 G HN 0.621 nan 8.290 nan 0.000 0.535 87 G N -0.888 107.957 108.800 0.074 0.000 2.675 87 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 87 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 87 G C -0.499 174.518 174.900 0.195 0.000 1.215 87 G CA -0.379 44.769 45.100 0.081 0.000 0.777 87 G HN 1.330 nan 8.290 nan 0.000 0.638 88 F N -1.147 118.827 119.950 0.041 0.000 2.685 88 F HA 0.918 5.445 4.527 -0.000 0.000 0.315 88 F C -0.209 175.671 175.800 0.134 0.000 1.126 88 F CA -0.830 57.231 58.000 0.102 0.000 0.950 88 F CB 1.347 40.434 39.000 0.146 0.000 1.360 88 F HN 0.797 nan 8.300 nan 0.000 0.469 89 S N 0.983 116.857 115.700 0.290 0.000 2.599 89 S HA 0.647 5.117 4.470 -0.000 0.000 0.287 89 S C -1.832 172.944 174.600 0.293 0.000 1.105 89 S CA -0.708 57.542 58.200 0.082 0.000 0.899 89 S CB 1.884 65.072 63.200 -0.020 0.000 1.100 89 S HN 0.925 nan 8.310 nan 0.000 0.482 90 W N 0.861 122.162 121.300 0.003 0.000 3.033 90 W HA 0.766 5.426 4.660 -0.001 0.000 0.336 90 W C -1.424 174.986 176.519 -0.182 0.000 1.173 90 W CA -0.684 56.537 57.345 -0.207 0.000 1.185 90 W CB 0.801 29.959 29.460 -0.505 0.000 1.425 90 W HN 0.562 nan 8.180 nan 0.000 0.536 91 E N 2.102 122.412 120.200 0.185 0.000 2.314 91 E HA 0.521 4.870 4.350 -0.000 0.000 0.272 91 E C -1.353 175.380 176.600 0.221 0.000 0.884 91 E CA -1.089 55.393 56.400 0.137 0.000 0.753 91 E CB 3.748 33.452 29.700 0.006 0.000 1.213 91 E HN 0.416 nan 8.360 nan 0.000 0.432 92 R N 1.604 122.244 120.500 0.233 0.000 2.651 92 R HA 0.497 4.837 4.340 -0.000 0.000 0.278 92 R C -1.764 174.593 176.300 0.095 0.000 1.010 92 R CA -0.570 55.621 56.100 0.152 0.000 0.896 92 R CB 1.791 32.203 30.300 0.187 0.000 1.211 92 R HN 0.303 nan 8.270 nan 0.000 0.456 93 V N 2.422 122.363 119.914 0.045 0.000 2.417 93 V HA 0.430 4.549 4.120 -0.000 0.000 0.291 93 V C -0.491 175.619 176.094 0.027 0.000 1.024 93 V CA -0.698 61.627 62.300 0.042 0.000 0.861 93 V CB 1.745 33.582 31.823 0.023 0.000 0.985 93 V HN 0.737 nan 8.190 nan 0.000 0.436 94 S N 2.907 118.641 115.700 0.056 0.000 2.566 94 S HA 0.514 4.984 4.470 -0.000 0.000 0.324 94 S C 0.040 174.658 174.600 0.030 0.000 1.081 94 S CA -0.484 57.722 58.200 0.010 0.000 1.105 94 S CB 1.231 64.464 63.200 0.054 0.000 0.981 94 S HN 0.798 nan 8.310 nan 0.000 0.464 95 T N 3.880 118.417 114.554 -0.029 0.000 2.788 95 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 95 T C -0.612 174.055 174.700 -0.056 0.000 1.009 95 T CA -0.291 61.823 62.100 0.024 0.000 0.949 95 T CB 0.067 68.987 68.868 0.088 0.000 0.946 95 T HN 0.406 nan 8.240 nan 0.000 0.453 96 Y N 1.945 122.232 120.300 -0.022 0.000 2.301 96 Y HA 0.169 4.719 4.550 0.000 0.000 0.325 96 Y C 1.999 177.878 175.900 -0.035 0.000 1.203 96 Y CA -0.769 57.324 58.100 -0.011 0.000 1.255 96 Y CB 0.897 39.363 38.460 0.010 0.000 1.232 96 Y HN 0.722 nan 8.280 nan 0.000 0.501 97 E N -0.191 120.067 120.200 0.097 0.000 2.268 97 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 97 E C 0.339 176.974 176.600 0.059 0.000 0.995 97 E CA 1.540 57.967 56.400 0.044 0.000 0.836 97 E CB -0.112 29.587 29.700 -0.001 0.000 0.763 97 E HN 0.797 nan 8.360 nan 0.000 0.491 98 D N -0.601 119.846 120.400 0.078 0.000 2.360 98 D HA 0.118 4.758 4.640 -0.000 0.000 0.210 98 D C 1.372 177.677 176.300 0.008 0.000 1.047 98 D CA 0.629 54.655 54.000 0.043 0.000 0.854 98 D CB 0.807 41.635 40.800 0.047 0.000 0.936 98 D HN 0.344 nan 8.370 nan 0.000 0.514 99 G N -0.784 108.008 108.800 -0.014 0.000 2.485 99 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.181 99 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.181 99 G C 0.628 175.397 174.900 -0.219 0.000 0.999 99 G CA -0.189 44.866 45.100 -0.075 0.000 0.721 99 G HN 0.638 nan 8.290 nan 0.000 0.486 100 G N -0.039 108.516 108.800 -0.408 0.000 2.406 100 G HA2 0.570 4.530 3.960 -0.000 0.000 0.251 100 G HA3 0.570 4.530 3.960 -0.000 0.000 0.251 100 G C -0.428 174.065 174.900 -0.678 0.000 1.271 100 G CA 0.234 44.619 45.100 -1.192 0.000 0.859 100 G HN 0.957 nan 8.290 nan 0.000 0.540 101 V N 4.067 123.598 119.914 -0.637 0.000 2.483 101 V HA 0.329 4.449 4.120 -0.000 0.000 0.297 101 V C -0.461 175.655 176.094 0.038 0.000 1.027 101 V CA -0.909 61.303 62.300 -0.145 0.000 0.855 101 V CB 1.701 33.476 31.823 -0.081 0.000 0.995 101 V HN 0.626 nan 8.190 nan 0.000 0.424 102 L N 4.598 125.960 121.223 0.232 0.000 2.294 102 L HA 0.615 4.954 4.340 -0.000 0.000 0.283 102 L C -0.056 176.921 176.870 0.177 0.000 1.015 102 L CA 0.365 55.383 54.840 0.295 0.000 0.831 102 L CB 1.609 43.945 42.059 0.462 0.000 1.217 102 L HN 0.679 nan 8.230 nan 0.000 0.420 103 S N 3.740 119.513 115.700 0.121 0.000 2.489 103 S HA 0.874 5.343 4.470 -0.000 0.000 0.291 103 S C -0.124 174.520 174.600 0.072 0.000 1.151 103 S CA -0.517 57.731 58.200 0.080 0.000 1.082 103 S CB 1.752 64.975 63.200 0.038 0.000 1.019 103 S HN 0.790 nan 8.310 nan 0.000 0.492 104 A N 1.911 124.776 122.820 0.076 0.000 2.515 104 A HA 0.828 5.147 4.320 -0.000 0.000 0.298 104 A C -0.515 177.010 177.584 -0.099 0.000 1.059 104 A CA -0.691 51.362 52.037 0.027 0.000 0.698 104 A CB 1.999 21.105 19.000 0.175 0.000 1.289 104 A HN 0.612 nan 8.150 nan 0.000 0.404 105 T N 0.642 115.027 114.554 -0.281 0.000 2.909 105 T HA 0.660 5.009 4.350 -0.000 0.000 0.299 105 T C -1.503 172.804 174.700 -0.654 0.000 1.073 105 T CA -0.364 61.485 62.100 -0.419 0.000 0.999 105 T CB 1.490 70.216 68.868 -0.237 0.000 1.098 105 T HN 0.795 nan 8.240 nan 0.000 0.477 106 Q N 2.579 121.859 119.800 -0.867 0.000 2.340 106 Q HA 0.362 4.702 4.340 -0.000 0.000 0.276 106 Q C -1.628 174.010 176.000 -0.604 0.000 1.048 106 Q CA -0.502 54.758 55.803 -0.904 0.000 0.832 106 Q CB 2.328 30.058 28.738 -1.680 0.000 1.373 106 Q HN 0.812 nan 8.270 nan 0.000 0.409 107 E N 1.482 121.443 120.200 -0.400 0.000 2.187 107 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 107 E C -1.162 175.261 176.600 -0.294 0.000 0.896 107 E CA -0.564 55.659 56.400 -0.295 0.000 0.766 107 E CB 2.092 31.675 29.700 -0.195 0.000 1.142 107 E HN 0.402 nan 8.360 nan 0.000 0.408 108 T N 1.663 115.983 114.554 -0.391 0.000 2.824 108 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 108 T C -0.531 173.998 174.700 -0.285 0.000 0.993 108 T CA -0.755 61.094 62.100 -0.418 0.000 0.967 108 T CB 1.234 69.576 68.868 -0.878 0.000 0.960 108 T HN 0.512 nan 8.240 nan 0.000 0.441 109 S N 2.325 117.940 115.700 -0.140 0.000 2.618 109 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 109 S C -1.547 173.043 174.600 -0.016 0.000 1.138 109 S CA -1.001 57.161 58.200 -0.063 0.000 0.844 109 S CB 1.673 64.845 63.200 -0.048 0.000 1.127 109 S HN 0.526 nan 8.310 nan 0.000 0.474 110 L N 0.882 122.108 121.223 0.005 0.000 2.356 110 L HA 0.584 4.924 4.340 -0.000 0.000 0.277 110 L C -1.137 175.745 176.870 0.020 0.000 0.996 110 L CA -0.133 54.720 54.840 0.020 0.000 0.822 110 L CB 1.692 43.768 42.059 0.028 0.000 1.256 110 L HN 0.872 nan 8.230 nan 0.000 0.413 111 Q N 4.331 124.146 119.800 0.025 0.000 2.394 111 Q HA 0.553 4.893 4.340 -0.000 0.000 0.261 111 Q C 0.466 176.485 176.000 0.031 0.000 1.023 111 Q CA -0.011 55.806 55.803 0.024 0.000 0.720 111 Q CB 1.766 30.516 28.738 0.021 0.000 1.241 111 Q HN 1.041 nan 8.270 nan 0.000 0.483 112 G N 3.433 112.251 108.800 0.030 0.000 2.574 112 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.301 112 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.301 112 G C 0.291 175.217 174.900 0.043 0.000 1.166 112 G CA 0.551 45.672 45.100 0.035 0.000 0.971 112 G HN 0.780 nan 8.290 nan 0.000 0.542 113 D N 0.237 120.667 120.400 0.050 0.000 2.368 113 D HA 0.272 4.911 4.640 -0.000 0.000 0.218 113 D C 0.615 176.959 176.300 0.073 0.000 1.112 113 D CA 0.564 54.602 54.000 0.063 0.000 0.834 113 D CB -0.370 40.471 40.800 0.068 0.000 0.953 113 D HN 0.648 nan 8.370 nan 0.000 0.505 114 C N 1.480 120.818 119.300 0.064 0.000 2.281 114 C HA 0.575 5.034 4.460 -0.000 0.000 0.325 114 C C 0.109 175.140 174.990 0.069 0.000 1.282 114 C CA -0.900 58.161 59.018 0.072 0.000 1.640 114 C CB -0.905 26.869 27.740 0.058 0.000 2.288 114 C HN 0.239 nan 8.230 nan 0.000 0.507 115 I N 7.873 128.500 120.570 0.094 0.000 2.291 115 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 115 I C 0.283 176.450 176.117 0.083 0.000 1.064 115 I CA -0.037 61.315 61.300 0.086 0.000 1.269 115 I CB 0.502 38.575 38.000 0.122 0.000 1.418 115 I HN 0.637 nan 8.210 nan 0.000 0.485 116 I N 6.593 127.189 120.570 0.042 0.000 2.331 116 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 116 I C -0.592 175.528 176.117 0.004 0.000 0.998 116 I CA 0.265 61.584 61.300 0.032 0.000 1.267 116 I CB 0.907 38.917 38.000 0.018 0.000 1.386 116 I HN 0.480 nan 8.210 nan 0.000 0.476 117 C N 5.802 125.117 119.300 0.025 0.000 2.455 117 C HA 0.603 5.063 4.460 -0.000 0.000 0.320 117 C C -0.238 174.740 174.990 -0.020 0.000 1.226 117 C CA -0.856 58.162 59.018 -0.000 0.000 1.569 117 C CB 1.029 28.815 27.740 0.076 0.000 2.200 117 C HN 0.749 nan 8.230 nan 0.000 0.491 118 K N 2.282 122.629 120.400 -0.088 0.000 2.483 118 K HA 0.668 4.988 4.320 -0.000 0.000 0.256 118 K C -1.237 175.258 176.600 -0.174 0.000 0.961 118 K CA -0.289 55.938 56.287 -0.101 0.000 0.873 118 K CB 1.808 34.247 32.500 -0.102 0.000 1.107 118 K HN 0.518 nan 8.250 nan 0.000 0.432 119 V N 2.755 122.578 119.914 -0.152 0.000 2.513 119 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 119 V C -0.407 175.574 176.094 -0.188 0.000 1.035 119 V CA -0.995 61.173 62.300 -0.220 0.000 0.889 119 V CB 1.663 33.376 31.823 -0.185 0.000 0.988 119 V HN 0.630 nan 8.190 nan 0.000 0.440 120 K N 2.803 123.075 120.400 -0.214 0.000 2.345 120 K HA 0.803 5.122 4.320 -0.000 0.000 0.255 120 K C -1.506 175.010 176.600 -0.140 0.000 0.934 120 K CA -0.648 55.536 56.287 -0.171 0.000 0.801 120 K CB 2.532 34.938 32.500 -0.156 0.000 1.137 120 K HN 0.452 nan 8.250 nan 0.000 0.424 121 V N 4.329 124.173 119.914 -0.116 0.000 2.656 121 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 121 V C -0.963 175.113 176.094 -0.030 0.000 1.051 121 V CA -0.886 61.394 62.300 -0.032 0.000 0.893 121 V CB 1.908 33.772 31.823 0.068 0.000 0.999 121 V HN 0.641 nan 8.190 nan 0.000 0.426 122 L N 3.677 124.909 121.223 0.015 0.000 2.482 122 L HA 0.833 5.172 4.340 -0.000 0.000 0.269 122 L C -0.043 176.863 176.870 0.059 0.000 0.967 122 L CA -0.129 54.719 54.840 0.014 0.000 0.851 122 L CB 1.703 43.754 42.059 -0.013 0.000 1.242 122 L HN 0.799 nan 8.230 nan 0.000 0.404 123 G N 1.523 110.364 108.800 0.069 0.000 2.530 123 G HA2 0.678 4.638 3.960 -0.000 0.000 0.316 123 G HA3 0.678 4.638 3.960 -0.000 0.000 0.316 123 G C -0.727 174.247 174.900 0.123 0.000 1.298 123 G CA -0.203 45.002 45.100 0.175 0.000 0.948 123 G HN 0.502 nan 8.290 nan 0.000 0.486 124 T N -1.078 113.542 114.554 0.112 0.000 2.841 124 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 124 T C 0.368 175.021 174.700 -0.079 0.000 1.166 124 T CA -0.637 61.457 62.100 -0.010 0.000 1.007 124 T CB 1.571 70.391 68.868 -0.079 0.000 1.253 124 T HN 0.581 nan 8.240 nan 0.000 0.511 125 N N -1.250 117.399 118.700 -0.084 0.000 2.753 125 N HA -0.145 4.594 4.740 -0.000 0.000 0.251 125 N C -0.986 174.436 175.510 -0.147 0.000 1.097 125 N CA 0.658 53.645 53.050 -0.105 0.000 0.786 125 N CB -1.844 36.570 38.487 -0.122 0.000 1.137 125 N HN 0.604 nan 8.380 nan 0.000 0.566 126 F N 0.932 120.825 119.950 -0.095 0.000 2.504 126 F HA 0.215 4.742 4.527 -0.000 0.000 0.369 126 F C -1.394 174.368 175.800 -0.063 0.000 1.082 126 F CA -1.737 56.199 58.000 -0.106 0.000 1.216 126 F CB 0.290 39.187 39.000 -0.171 0.000 1.108 126 F HN -0.147 nan 8.300 nan 0.000 0.554 127 P HA -0.046 nan 4.420 nan 0.000 0.260 127 P C 0.133 177.479 177.300 0.076 0.000 1.185 127 P CA 0.342 63.482 63.100 0.066 0.000 0.763 127 P CB 0.747 32.474 31.700 0.044 0.000 0.776 128 A N 4.302 127.165 122.820 0.071 0.000 1.978 128 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 128 A C 1.205 178.813 177.584 0.039 0.000 1.170 128 A CA 1.751 53.828 52.037 0.067 0.000 0.636 128 A CB -0.911 18.134 19.000 0.075 0.000 0.810 128 A HN 0.637 nan 8.150 nan 0.000 0.448 129 N N -0.941 117.777 118.700 0.031 0.000 2.275 129 N HA 0.345 5.085 4.740 -0.000 0.000 0.236 129 N C 0.484 175.999 175.510 0.009 0.000 1.154 129 N CA 0.176 53.235 53.050 0.015 0.000 0.866 129 N CB 0.832 39.327 38.487 0.013 0.000 1.093 129 N HN 0.406 nan 8.380 nan 0.000 0.515 130 G N 0.949 109.758 108.800 0.016 0.000 2.522 130 G HA2 0.212 4.172 3.960 -0.000 0.000 0.304 130 G HA3 0.212 4.172 3.960 -0.000 0.000 0.304 130 G C -1.386 173.508 174.900 -0.011 0.000 1.210 130 G CA -1.165 43.941 45.100 0.011 0.000 0.960 130 G HN -0.132 nan 8.290 nan 0.000 0.497 131 P HA -0.124 nan 4.420 nan 0.000 0.216 131 P C 2.001 179.257 177.300 -0.073 0.000 1.150 131 P CA 0.757 63.829 63.100 -0.048 0.000 0.837 131 P CB 0.101 31.773 31.700 -0.048 0.000 0.786 132 V N -0.013 119.856 119.914 -0.075 0.000 2.261 132 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 132 V C 2.636 178.657 176.094 -0.121 0.000 1.047 132 V CA 1.863 64.082 62.300 -0.136 0.000 1.015 132 V CB -1.105 30.587 31.823 -0.217 0.000 0.642 132 V HN 0.034 nan 8.190 nan 0.000 0.446 133 M N -0.717 118.835 119.600 -0.079 0.000 2.394 133 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 133 M C 1.800 178.065 176.300 -0.058 0.000 1.073 133 M CA 1.165 56.435 55.300 -0.050 0.000 1.111 133 M CB -0.863 31.734 32.600 -0.005 0.000 1.401 133 M HN 0.337 nan 8.290 nan 0.000 0.448 134 Q N 0.372 120.132 119.800 -0.066 0.000 2.319 134 Q HA 0.133 4.473 4.340 -0.000 0.000 0.202 134 Q C -0.038 175.897 176.000 -0.110 0.000 0.896 134 Q CA 0.034 55.792 55.803 -0.074 0.000 0.942 134 Q CB 0.253 28.960 28.738 -0.051 0.000 1.083 134 Q HN 0.431 nan 8.270 nan 0.000 0.510 135 K N 0.781 121.098 120.400 -0.138 0.000 3.150 135 K HA -0.177 4.143 4.320 -0.000 0.000 0.267 135 K C -0.207 176.310 176.600 -0.138 0.000 1.028 135 K CA 0.462 56.638 56.287 -0.185 0.000 0.753 135 K CB -0.915 31.415 32.500 -0.282 0.000 1.288 135 K HN 0.108 nan 8.250 nan 0.000 0.473 136 K N 1.035 121.371 120.400 -0.106 0.000 2.832 136 K HA 0.042 4.362 4.320 -0.000 0.000 0.211 136 K C 0.273 176.818 176.600 -0.091 0.000 1.112 136 K CA 0.136 56.373 56.287 -0.084 0.000 1.108 136 K CB 0.757 33.216 32.500 -0.067 0.000 0.899 136 K HN 0.389 nan 8.250 nan 0.000 0.464 137 T N -3.038 111.456 114.554 -0.101 0.000 2.918 137 T HA 0.317 4.667 4.350 -0.000 0.000 0.286 137 T C 0.416 175.069 174.700 -0.079 0.000 1.026 137 T CA -0.725 61.303 62.100 -0.121 0.000 1.031 137 T CB 1.506 70.274 68.868 -0.168 0.000 1.046 137 T HN 0.156 nan 8.240 nan 0.000 0.479 138 C N 1.935 121.177 119.300 -0.097 0.000 2.778 138 C HA 0.829 5.288 4.460 -0.000 0.000 0.252 138 C C 1.276 176.250 174.990 -0.027 0.000 1.693 138 C CA -0.238 58.756 59.018 -0.039 0.000 1.724 138 C CB -1.325 26.387 27.740 -0.046 0.000 3.153 138 C HN 1.544 nan 8.230 nan 0.000 0.493 139 G N 0.441 109.209 108.800 -0.053 0.000 2.730 139 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 139 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 139 G C -0.848 174.012 174.900 -0.066 0.000 1.343 139 G CA -0.876 44.227 45.100 0.006 0.000 0.826 139 G HN 0.412 nan 8.290 nan 0.000 0.582 140 W N 0.814 122.172 121.300 0.097 0.000 2.303 140 W HA 0.587 5.247 4.660 0.000 0.000 0.334 140 W C 0.961 177.554 176.519 0.124 0.000 1.197 140 W CA -0.521 56.894 57.345 0.117 0.000 1.262 140 W CB 0.712 30.231 29.460 0.099 0.000 1.153 140 W HN 0.543 nan 8.180 nan 0.000 0.596 141 E N 2.912 123.348 120.200 0.394 0.000 2.392 141 E HA 0.139 4.489 4.350 -0.000 0.000 0.256 141 E C -1.837 174.917 176.600 0.257 0.000 1.145 141 E CA -1.359 55.208 56.400 0.278 0.000 0.929 141 E CB -0.282 29.557 29.700 0.233 0.000 0.998 141 E HN 0.075 nan 8.360 nan 0.000 0.442 142 P HA -0.002 nan 4.420 nan 0.000 0.270 142 P C -0.510 176.877 177.300 0.145 0.000 1.223 142 P CA 0.022 63.214 63.100 0.153 0.000 0.785 142 P CB 0.723 32.494 31.700 0.118 0.000 0.923 143 S N -0.640 115.139 115.700 0.132 0.000 2.671 143 S HA 0.661 5.131 4.470 -0.000 0.000 0.277 143 S C -0.953 173.714 174.600 0.113 0.000 1.165 143 S CA -0.658 57.608 58.200 0.110 0.000 0.822 143 S CB 1.615 64.868 63.200 0.088 0.000 1.150 143 S HN 0.622 nan 8.310 nan 0.000 0.479 144 T N -0.177 114.431 114.554 0.089 0.000 2.881 144 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 144 T C -1.197 173.528 174.700 0.042 0.000 0.990 144 T CA -0.343 61.788 62.100 0.052 0.000 0.976 144 T CB 1.268 70.175 68.868 0.064 0.000 0.970 144 T HN 0.738 nan 8.240 nan 0.000 0.438 145 E N 2.855 123.067 120.200 0.020 0.000 2.191 145 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 145 E C -0.633 175.956 176.600 -0.019 0.000 0.972 145 E CA -0.664 55.726 56.400 -0.015 0.000 0.804 145 E CB 1.098 30.751 29.700 -0.078 0.000 1.110 145 E HN 0.642 nan 8.360 nan 0.000 0.394 146 T N 2.981 117.504 114.554 -0.051 0.000 2.728 146 T HA 0.224 4.574 4.350 -0.000 0.000 0.296 146 T C -0.462 174.027 174.700 -0.352 0.000 0.940 146 T CA -0.553 61.429 62.100 -0.197 0.000 1.013 146 T CB 0.712 69.522 68.868 -0.097 0.000 0.912 146 T HN 0.173 nan 8.240 nan 0.000 0.484 147 V N 6.212 125.781 119.914 -0.575 0.000 2.368 147 V HA 0.357 4.476 4.120 -0.000 0.000 0.266 147 V C 0.137 175.924 176.094 -0.512 0.000 1.045 147 V CA -0.537 61.386 62.300 -0.629 0.000 0.899 147 V CB 0.045 31.257 31.823 -1.018 0.000 1.006 147 V HN 0.768 nan 8.190 nan 0.000 0.470 148 I N 7.987 128.353 120.570 -0.341 0.000 2.362 148 I HA 0.394 4.563 4.170 -0.000 0.000 0.289 148 I C -2.265 173.721 176.117 -0.219 0.000 0.994 148 I CA -2.253 58.903 61.300 -0.241 0.000 1.158 148 I CB 2.327 40.225 38.000 -0.170 0.000 1.315 148 I HN 0.383 nan 8.210 nan 0.000 0.451 149 P HA 0.166 nan 4.420 nan 0.000 0.271 149 P C -0.848 176.382 177.300 -0.117 0.000 1.226 149 P CA -0.283 62.721 63.100 -0.159 0.000 0.765 149 P CB 0.841 32.484 31.700 -0.095 0.000 0.835 150 R N 3.353 123.781 120.500 -0.120 0.000 2.512 150 R HA 0.167 4.507 4.340 -0.000 0.000 0.291 150 R C -0.787 175.481 176.300 -0.054 0.000 1.097 150 R CA -0.521 55.534 56.100 -0.075 0.000 0.940 150 R CB 0.712 30.971 30.300 -0.069 0.000 1.198 150 R HN 0.474 nan 8.270 nan 0.000 0.429 151 D N 3.320 123.701 120.400 -0.032 0.000 3.783 151 D HA -0.205 4.435 4.640 -0.000 0.000 0.188 151 D C 0.928 177.229 176.300 0.002 0.000 1.235 151 D CA 1.491 55.484 54.000 -0.012 0.000 0.815 151 D CB -0.790 40.005 40.800 -0.007 0.000 0.923 151 D HN 0.948 nan 8.370 nan 0.000 0.462 152 G N 0.120 108.925 108.800 0.009 0.000 2.304 152 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.252 152 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.252 152 G C 0.705 175.653 174.900 0.079 0.000 1.014 152 G CA 0.407 45.535 45.100 0.047 0.000 0.619 152 G HN 1.437 nan 8.290 nan 0.000 0.525 153 G N -1.218 107.583 108.800 0.001 0.000 3.262 153 G HA2 0.763 4.723 3.960 -0.000 0.000 0.229 153 G HA3 0.763 4.723 3.960 -0.000 0.000 0.229 153 G C -1.447 173.258 174.900 -0.325 0.000 1.280 153 G CA -0.601 44.447 45.100 -0.087 0.000 0.951 153 G HN 0.688 nan 8.290 nan 0.000 0.589 154 L N -0.681 120.319 121.223 -0.372 0.000 2.354 154 L HA 0.721 5.061 4.340 -0.000 0.000 0.264 154 L C -1.066 175.757 176.870 -0.079 0.000 1.008 154 L CA -0.766 53.854 54.840 -0.368 0.000 0.819 154 L CB 2.041 43.670 42.059 -0.717 0.000 1.339 154 L HN 0.469 nan 8.230 nan 0.000 0.420 155 L N 2.981 124.145 121.223 -0.099 0.000 2.372 155 L HA 0.689 5.029 4.340 -0.000 0.000 0.274 155 L C -1.699 175.131 176.870 -0.065 0.000 0.988 155 L CA -0.190 54.631 54.840 -0.032 0.000 0.833 155 L CB 1.367 43.392 42.059 -0.057 0.000 1.236 155 L HN 0.384 nan 8.230 nan 0.000 0.410 156 L N 5.481 126.709 121.223 0.009 0.000 2.307 156 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 156 L C -0.153 176.679 176.870 -0.064 0.000 1.023 156 L CA -0.068 54.738 54.840 -0.056 0.000 0.810 156 L CB 1.677 43.739 42.059 0.006 0.000 1.231 156 L HN 0.594 nan 8.230 nan 0.000 0.423 157 R N 1.508 121.956 120.500 -0.086 0.000 2.686 157 R HA 0.693 5.033 4.340 -0.000 0.000 0.286 157 R C -1.520 174.756 176.300 -0.039 0.000 0.969 157 R CA -0.858 55.207 56.100 -0.058 0.000 0.898 157 R CB 2.193 32.461 30.300 -0.052 0.000 1.183 157 R HN 0.494 nan 8.270 nan 0.000 0.456 158 D N -0.256 120.133 120.400 -0.019 0.000 2.609 158 D HA 0.149 4.788 4.640 -0.000 0.000 0.239 158 D C -1.371 174.961 176.300 0.053 0.000 1.229 158 D CA -0.216 53.779 54.000 -0.009 0.000 0.808 158 D CB 2.598 43.340 40.800 -0.096 0.000 1.448 158 D HN 0.360 nan 8.370 nan 0.000 0.433 159 T N 2.157 116.748 114.554 0.061 0.000 3.401 159 T HA 0.457 4.807 4.350 -0.000 0.000 0.341 159 T C -2.610 172.089 174.700 -0.002 0.000 1.674 159 T CA -1.313 60.810 62.100 0.038 0.000 1.600 159 T CB 0.296 69.233 68.868 0.114 0.000 0.974 159 T HN 0.163 nan 8.240 nan 0.000 0.672 160 P HA 0.453 nan 4.420 nan 0.000 0.271 160 P C -0.890 176.613 177.300 0.338 0.000 1.218 160 P CA -0.354 62.833 63.100 0.146 0.000 0.780 160 P CB 0.914 32.611 31.700 -0.004 0.000 0.901 161 A N 3.395 126.442 122.820 0.379 0.000 2.303 161 A HA 0.499 4.819 4.320 -0.000 0.000 0.320 161 A C -0.778 177.022 177.584 0.360 0.000 1.192 161 A CA -0.687 51.531 52.037 0.301 0.000 0.821 161 A CB 0.382 19.436 19.000 0.090 0.000 1.188 161 A HN 0.534 nan 8.150 nan 0.000 0.492 162 L N 3.626 124.877 121.223 0.047 0.000 2.264 162 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 162 L C 0.031 176.804 176.870 -0.161 0.000 1.044 162 L CA -0.212 54.380 54.840 -0.413 0.000 0.807 162 L CB 0.720 42.178 42.059 -1.002 0.000 1.192 162 L HN 0.774 nan 8.230 nan 0.000 0.425 163 M N 5.597 125.098 119.600 -0.164 0.000 2.238 163 M HA 0.268 4.748 4.480 -0.000 0.000 0.347 163 M C -0.602 175.557 176.300 -0.235 0.000 1.173 163 M CA 0.406 55.553 55.300 -0.255 0.000 1.147 163 M CB 0.534 33.036 32.600 -0.163 0.000 1.547 163 M HN 0.487 nan 8.290 nan 0.000 0.455 164 L N 1.206 122.280 121.223 -0.248 0.000 2.322 164 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 164 L C 1.105 177.899 176.870 -0.126 0.000 1.012 164 L CA -0.651 54.093 54.840 -0.161 0.000 0.815 164 L CB 1.581 43.562 42.059 -0.130 0.000 1.295 164 L HN 0.871 nan 8.230 nan 0.000 0.438 165 A N 0.513 123.280 122.820 -0.089 0.000 2.019 165 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 165 A C 1.482 179.032 177.584 -0.058 0.000 1.164 165 A CA 1.722 53.720 52.037 -0.064 0.000 0.644 165 A CB -0.601 18.369 19.000 -0.051 0.000 0.805 165 A HN 0.927 nan 8.150 nan 0.000 0.449 166 D N -2.414 117.949 120.400 -0.062 0.000 2.355 166 D HA 0.261 4.901 4.640 -0.000 0.000 0.218 166 D C 1.194 177.460 176.300 -0.056 0.000 1.004 166 D CA 1.018 54.988 54.000 -0.049 0.000 0.880 166 D CB -0.476 40.300 40.800 -0.039 0.000 0.911 166 D HN 0.770 nan 8.370 nan 0.000 0.528 167 G N -1.127 107.621 108.800 -0.087 0.000 2.176 167 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.232 167 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.232 167 G C 0.618 175.435 174.900 -0.138 0.000 0.986 167 G CA 0.061 45.101 45.100 -0.100 0.000 0.643 167 G HN 0.800 nan 8.290 nan 0.000 0.522 168 G N -1.089 107.626 108.800 -0.142 0.000 2.543 168 G HA2 0.644 4.604 3.960 -0.000 0.000 0.267 168 G HA3 0.644 4.604 3.960 -0.000 0.000 0.267 168 G C -0.696 174.019 174.900 -0.308 0.000 1.406 168 G CA -0.535 44.496 45.100 -0.115 0.000 1.048 168 G HN 0.493 nan 8.290 nan 0.000 0.548 169 H N -1.995 117.068 119.070 -0.013 0.000 2.717 169 H HA 0.524 5.080 4.556 0.000 0.000 0.366 169 H C -1.119 174.199 175.328 -0.017 0.000 1.132 169 H CA -0.529 55.507 56.048 -0.019 0.000 1.180 169 H CB 2.358 32.118 29.762 -0.003 0.000 1.678 169 H HN 0.379 nan 8.280 nan 0.000 0.537 170 L N 2.713 123.987 121.223 0.084 0.000 2.298 170 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 170 L C -0.399 176.533 176.870 0.102 0.000 1.013 170 L CA -0.298 54.590 54.840 0.080 0.000 0.824 170 L CB 0.877 42.976 42.059 0.066 0.000 1.221 170 L HN 0.740 nan 8.230 nan 0.000 0.418 171 S N 4.002 119.740 115.700 0.063 0.000 2.608 171 S HA 0.814 5.284 4.470 -0.000 0.000 0.291 171 S C -0.166 174.360 174.600 -0.123 0.000 1.146 171 S CA -0.506 57.684 58.200 -0.016 0.000 1.043 171 S CB 1.328 64.455 63.200 -0.121 0.000 1.037 171 S HN 0.970 nan 8.310 nan 0.000 0.520 172 C N 1.173 120.335 119.300 -0.230 0.000 2.994 172 C HA 0.845 5.305 4.460 -0.000 0.000 0.304 172 C C -1.049 173.673 174.990 -0.446 0.000 1.273 172 C CA -1.368 57.382 59.018 -0.447 0.000 1.537 172 C CB -0.233 26.988 27.740 -0.866 0.000 2.001 172 C HN 0.820 nan 8.230 nan 0.000 0.471 173 F N 2.149 122.009 119.950 -0.150 0.000 2.404 173 F HA 0.677 5.204 4.527 -0.000 0.000 0.339 173 F C 0.710 176.413 175.800 -0.160 0.000 1.105 173 F CA -0.548 57.379 58.000 -0.121 0.000 1.087 173 F CB 1.453 40.406 39.000 -0.078 0.000 1.143 173 F HN 0.380 nan 8.300 nan 0.000 0.491 174 M N 3.156 122.779 119.600 0.038 0.000 2.311 174 M HA 0.343 4.823 4.480 -0.000 0.000 0.325 174 M C -1.081 175.190 176.300 -0.049 0.000 1.061 174 M CA -0.459 54.793 55.300 -0.080 0.000 0.957 174 M CB 2.159 34.619 32.600 -0.233 0.000 1.646 174 M HN 0.561 nan 8.290 nan 0.000 0.434 175 E N 2.650 122.822 120.200 -0.047 0.000 2.235 175 E HA 0.358 4.708 4.350 -0.000 0.000 0.252 175 E C -1.210 175.366 176.600 -0.040 0.000 0.886 175 E CA -0.386 55.989 56.400 -0.042 0.000 0.767 175 E CB 2.129 31.809 29.700 -0.034 0.000 1.205 175 E HN 0.502 nan 8.360 nan 0.000 0.421 176 T N 1.675 116.201 114.554 -0.047 0.000 2.807 176 T HA 0.379 4.729 4.350 -0.000 0.000 0.279 176 T C 0.127 174.804 174.700 -0.039 0.000 0.993 176 T CA -0.780 61.277 62.100 -0.071 0.000 0.970 176 T CB 1.401 70.176 68.868 -0.156 0.000 0.950 176 T HN 0.420 nan 8.240 nan 0.000 0.441 177 T N 0.588 115.097 114.554 -0.075 0.000 2.895 177 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 177 T C -1.175 173.462 174.700 -0.105 0.000 1.014 177 T CA -0.739 61.352 62.100 -0.015 0.000 1.037 177 T CB 0.728 69.603 68.868 0.012 0.000 1.006 177 T HN 0.473 nan 8.240 nan 0.000 0.468 178 Y N 0.469 120.831 120.300 0.103 0.000 2.391 178 Y HA 0.625 5.174 4.550 -0.000 0.000 0.341 178 Y C 0.219 176.239 175.900 0.200 0.000 0.965 178 Y CA -0.986 57.246 58.100 0.221 0.000 1.067 178 Y CB 2.351 40.889 38.460 0.129 0.000 1.199 178 Y HN 0.691 nan 8.280 nan 0.000 0.450 179 K N 1.899 122.570 120.400 0.452 0.000 2.443 179 K HA 0.610 4.930 4.320 -0.000 0.000 0.252 179 K C -1.142 175.709 176.600 0.418 0.000 0.933 179 K CA -0.506 55.995 56.287 0.357 0.000 0.792 179 K CB 1.849 34.469 32.500 0.199 0.000 1.185 179 K HN 0.644 nan 8.250 nan 0.000 0.425 180 S N 2.646 118.555 115.700 0.347 0.000 2.509 180 S HA 0.253 4.723 4.470 -0.000 0.000 0.297 180 S C 0.661 175.331 174.600 0.117 0.000 1.118 180 S CA -0.470 57.847 58.200 0.195 0.000 1.074 180 S CB 1.446 64.618 63.200 -0.048 0.000 1.038 180 S HN 0.706 nan 8.310 nan 0.000 0.498 181 K N 2.066 122.520 120.400 0.091 0.000 2.057 181 K HA 0.080 4.399 4.320 -0.000 0.000 0.207 181 K C 0.512 177.129 176.600 0.027 0.000 1.049 181 K CA 1.288 57.606 56.287 0.052 0.000 0.931 181 K CB 0.071 32.594 32.500 0.040 0.000 0.714 181 K HN 0.409 nan 8.250 nan 0.000 0.440 182 K N 1.065 121.468 120.400 0.005 0.000 2.132 182 K HA 0.194 4.514 4.320 -0.000 0.000 0.241 182 K C -0.449 176.137 176.600 -0.023 0.000 1.000 182 K CA -0.294 55.985 56.287 -0.013 0.000 0.911 182 K CB 0.994 33.477 32.500 -0.028 0.000 1.093 182 K HN 0.053 nan 8.250 nan 0.000 0.460 183 E N 0.978 121.167 120.200 -0.018 0.000 2.259 183 E HA 0.252 4.602 4.350 -0.000 0.000 0.281 183 E C -0.738 175.837 176.600 -0.041 0.000 1.027 183 E CA -0.430 55.962 56.400 -0.013 0.000 0.838 183 E CB 1.436 31.137 29.700 0.002 0.000 1.066 183 E HN 0.079 nan 8.360 nan 0.000 0.401 184 V N 3.576 123.462 119.914 -0.046 0.000 2.823 184 V HA 0.162 4.282 4.120 -0.000 0.000 0.312 184 V C -0.015 176.067 176.094 -0.019 0.000 1.072 184 V CA -0.970 61.275 62.300 -0.092 0.000 0.937 184 V CB 2.212 33.863 31.823 -0.286 0.000 1.013 184 V HN 0.518 nan 8.190 nan 0.000 0.430 185 K N 3.347 123.733 120.400 -0.023 0.000 2.363 185 K HA 0.200 4.519 4.320 -0.000 0.000 0.289 185 K C -0.756 175.859 176.600 0.024 0.000 1.063 185 K CA -0.302 55.988 56.287 0.007 0.000 0.967 185 K CB 0.228 32.734 32.500 0.010 0.000 0.987 185 K HN 0.383 nan 8.250 nan 0.000 0.473 186 L N 7.529 128.777 121.223 0.042 0.000 2.426 186 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 186 L C -1.673 175.212 176.870 0.025 0.000 1.169 186 L CA -1.075 53.789 54.840 0.040 0.000 0.836 186 L CB 0.276 42.342 42.059 0.012 0.000 1.112 186 L HN 0.575 nan 8.230 nan 0.000 0.465 187 P HA 0.212 nan 4.420 nan 0.000 0.278 187 P C -0.707 176.650 177.300 0.096 0.000 1.266 187 P CA -0.656 62.486 63.100 0.070 0.000 0.807 187 P CB 0.891 32.680 31.700 0.148 0.000 1.094 188 E N -0.311 119.985 120.200 0.159 0.000 2.351 188 E HA 0.284 4.634 4.350 -0.000 0.000 0.255 188 E C -0.253 176.480 176.600 0.221 0.000 1.188 188 E CA -0.717 55.783 56.400 0.166 0.000 0.940 188 E CB 0.154 29.972 29.700 0.197 0.000 1.094 188 E HN 0.336 nan 8.360 nan 0.000 0.474 189 L N 2.940 124.223 121.223 0.100 0.000 2.540 189 L HA 0.135 4.475 4.340 -0.000 0.000 0.276 189 L C -0.395 176.499 176.870 0.041 0.000 1.212 189 L CA 0.584 55.399 54.840 -0.042 0.000 0.893 189 L CB -0.201 41.803 42.059 -0.092 0.000 1.138 189 L HN 0.730 nan 8.230 nan 0.000 0.491 190 H N 1.902 120.795 119.070 -0.295 0.000 3.110 190 H HA 0.648 5.204 4.556 -0.000 0.000 0.277 190 H C -1.658 173.243 175.328 -0.711 0.000 1.571 190 H CA -1.144 54.692 56.048 -0.354 0.000 1.206 190 H CB 0.684 30.337 29.762 -0.182 0.000 1.852 190 H HN 0.294 nan 8.280 nan 0.000 0.629 191 F N -0.731 119.254 119.950 0.058 0.000 2.588 191 F HA 0.439 4.966 4.527 -0.000 0.000 0.314 191 F C -0.302 175.480 175.800 -0.029 0.000 1.069 191 F CA -0.672 57.260 58.000 -0.114 0.000 0.931 191 F CB 2.227 41.104 39.000 -0.205 0.000 1.260 191 F HN 0.455 nan 8.300 nan 0.000 0.465 192 H N 1.523 120.508 119.070 -0.140 0.000 2.481 192 H HA 0.321 4.876 4.556 -0.000 0.000 0.333 192 H C -0.904 174.259 175.328 -0.275 0.000 1.066 192 H CA -0.857 55.089 56.048 -0.170 0.000 1.209 192 H CB 1.200 30.899 29.762 -0.104 0.000 1.445 192 H HN 0.496 nan 8.280 nan 0.000 0.488 193 H N 4.517 123.645 119.070 0.096 0.000 2.556 193 H HA 0.181 4.737 4.556 -0.000 0.000 0.310 193 H C -0.344 175.003 175.328 0.032 0.000 1.057 193 H CA -0.593 55.490 56.048 0.058 0.000 1.264 193 H CB 1.288 31.067 29.762 0.029 0.000 1.404 193 H HN 0.297 nan 8.280 nan 0.000 0.462 194 L N 2.597 123.903 121.223 0.139 0.000 2.334 194 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 194 L C 0.450 177.384 176.870 0.107 0.000 1.013 194 L CA -0.579 54.317 54.840 0.094 0.000 0.816 194 L CB 2.063 44.165 42.059 0.073 0.000 1.278 194 L HN 0.506 nan 8.230 nan 0.000 0.431 195 R N 2.960 123.519 120.500 0.098 0.000 2.518 195 R HA 0.466 4.806 4.340 -0.000 0.000 0.296 195 R C -1.368 175.004 176.300 0.121 0.000 1.080 195 R CA -0.341 55.831 56.100 0.119 0.000 0.922 195 R CB 1.744 32.115 30.300 0.118 0.000 1.184 195 R HN 0.733 nan 8.270 nan 0.000 0.445 196 M N 3.915 123.593 119.600 0.130 0.000 2.167 196 M HA 0.401 4.881 4.480 -0.000 0.000 0.333 196 M C -1.396 175.006 176.300 0.170 0.000 1.030 196 M CA -0.172 55.200 55.300 0.121 0.000 0.963 196 M CB 1.456 34.096 32.600 0.067 0.000 1.589 196 M HN 0.555 nan 8.290 nan 0.000 0.431 197 E N 3.747 124.049 120.200 0.170 0.000 2.314 197 E HA 0.369 4.719 4.350 -0.000 0.000 0.272 197 E C -1.420 175.266 176.600 0.144 0.000 0.884 197 E CA -0.933 55.565 56.400 0.163 0.000 0.753 197 E CB 2.424 32.204 29.700 0.134 0.000 1.213 197 E HN 0.552 nan 8.360 nan 0.000 0.432 198 K N 3.064 123.542 120.400 0.130 0.000 2.284 198 K HA 0.242 4.562 4.320 -0.000 0.000 0.287 198 K C 0.610 177.217 176.600 0.012 0.000 1.081 198 K CA -0.082 56.250 56.287 0.075 0.000 0.910 198 K CB 0.964 33.515 32.500 0.085 0.000 1.088 198 K HN 0.401 nan 8.250 nan 0.000 0.478 199 L N 1.592 122.806 121.223 -0.015 0.000 2.084 199 L HA -0.016 4.324 4.340 -0.000 0.000 0.202 199 L C 0.623 177.440 176.870 -0.089 0.000 1.074 199 L CA 0.891 55.705 54.840 -0.044 0.000 0.757 199 L CB -0.016 42.018 42.059 -0.042 0.000 0.918 199 L HN 0.609 nan 8.230 nan 0.000 0.444 200 N N -0.671 117.952 118.700 -0.129 0.000 2.229 200 N HA 0.552 5.291 4.740 -0.000 0.000 0.298 200 N C -1.258 174.079 175.510 -0.289 0.000 1.114 200 N CA -0.370 52.571 53.050 -0.182 0.000 0.776 200 N CB 3.002 41.398 38.487 -0.152 0.000 1.501 200 N HN -0.100 nan 8.380 nan 0.000 0.474 201 I N 0.754 121.098 120.570 -0.377 0.000 2.533 201 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 201 I C 0.580 176.393 176.117 -0.507 0.000 1.056 201 I CA -0.729 60.210 61.300 -0.602 0.000 1.057 201 I CB 1.948 39.347 38.000 -1.002 0.000 1.240 201 I HN 0.445 nan 8.210 nan 0.000 0.423 202 S N 2.620 118.047 115.700 -0.455 0.000 2.593 202 S HA 0.138 4.608 4.470 -0.000 0.000 0.269 202 S C 0.632 175.033 174.600 -0.331 0.000 1.334 202 S CA -0.495 57.518 58.200 -0.312 0.000 1.015 202 S CB 1.099 64.168 63.200 -0.219 0.000 0.912 202 S HN 0.597 nan 8.310 nan 0.000 0.541 203 D N 1.476 121.756 120.400 -0.199 0.000 2.123 203 D HA -0.130 4.509 4.640 -0.000 0.000 0.196 203 D C 1.324 177.581 176.300 -0.071 0.000 0.992 203 D CA 1.809 55.728 54.000 -0.134 0.000 0.833 203 D CB -0.448 40.306 40.800 -0.077 0.000 0.954 203 D HN 0.890 nan 8.370 nan 0.000 0.455 204 D N -1.698 118.672 120.400 -0.050 0.000 2.349 204 D HA -0.136 4.504 4.640 -0.000 0.000 0.224 204 D C 0.211 176.586 176.300 0.126 0.000 1.029 204 D CA -0.229 53.789 54.000 0.030 0.000 0.879 204 D CB -0.877 39.930 40.800 0.012 0.000 0.906 204 D HN 0.302 nan 8.370 nan 0.000 0.528 205 W N -0.275 120.961 121.300 -0.107 0.000 4.949 205 W HA -0.253 4.406 4.660 -0.001 0.000 0.380 205 W C 0.889 177.318 176.519 -0.151 0.000 1.446 205 W CA 0.245 57.502 57.345 -0.147 0.000 0.869 205 W CB -1.380 27.994 29.460 -0.142 0.000 2.591 205 W HN -0.018 nan 8.180 nan 0.000 1.398 206 K N -1.412 118.990 120.400 0.004 0.000 2.367 206 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 206 K C 0.787 177.337 176.600 -0.083 0.000 1.132 206 K CA 1.238 57.524 56.287 -0.002 0.000 0.941 206 K CB 0.340 32.844 32.500 0.006 0.000 1.052 206 K HN -0.079 nan 8.250 nan 0.000 0.507 207 T N 0.432 114.886 114.554 -0.167 0.000 2.779 207 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 207 T C -1.401 173.099 174.700 -0.333 0.000 0.987 207 T CA -0.660 61.318 62.100 -0.202 0.000 0.966 207 T CB 1.798 70.577 68.868 -0.148 0.000 0.933 207 T HN -0.104 nan 8.240 nan 0.000 0.442 208 V N 2.939 122.634 119.914 -0.364 0.000 2.668 208 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 208 V C -0.963 174.960 176.094 -0.284 0.000 1.071 208 V CA -0.791 61.245 62.300 -0.441 0.000 0.894 208 V CB 1.872 33.239 31.823 -0.759 0.000 1.008 208 V HN 0.948 nan 8.190 nan 0.000 0.425 209 E N 4.796 124.872 120.200 -0.208 0.000 2.200 209 E HA 0.424 4.774 4.350 -0.000 0.000 0.283 209 E C -0.784 175.781 176.600 -0.060 0.000 1.015 209 E CA -0.411 55.919 56.400 -0.116 0.000 0.819 209 E CB 1.333 30.978 29.700 -0.091 0.000 1.081 209 E HN 0.801 nan 8.360 nan 0.000 0.397 210 Q N 3.551 123.342 119.800 -0.016 0.000 2.340 210 Q HA 0.199 4.539 4.340 -0.000 0.000 0.268 210 Q C -1.499 174.546 176.000 0.076 0.000 1.031 210 Q CA -0.744 55.091 55.803 0.053 0.000 0.804 210 Q CB 1.351 30.139 28.738 0.082 0.000 1.286 210 Q HN 0.600 nan 8.270 nan 0.000 0.448 211 H N 2.728 121.802 119.070 0.006 0.000 2.621 211 H HA 0.499 5.055 4.556 -0.000 0.000 0.360 211 H C -1.562 173.774 175.328 0.013 0.000 1.163 211 H CA -0.365 55.678 56.048 -0.009 0.000 1.194 211 H CB 2.139 31.894 29.762 -0.012 0.000 1.649 211 H HN 0.821 nan 8.280 nan 0.000 0.532 212 E N 2.270 122.144 120.200 -0.542 0.000 2.321 212 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 212 E C -1.623 174.792 176.600 -0.308 0.000 0.902 212 E CA -0.610 55.643 56.400 -0.246 0.000 0.758 212 E CB 1.775 31.404 29.700 -0.118 0.000 1.213 212 E HN 0.489 nan 8.360 nan 0.000 0.426 213 S N 1.938 117.610 115.700 -0.047 0.000 2.502 213 S HA 0.599 5.069 4.470 -0.000 0.000 0.304 213 S C -1.189 173.424 174.600 0.021 0.000 1.097 213 S CA -0.643 57.566 58.200 0.016 0.000 1.045 213 S CB 1.691 64.963 63.200 0.119 0.000 1.019 213 S HN 0.332 nan 8.310 nan 0.000 0.481 214 V N 3.238 123.153 119.914 0.002 0.000 2.577 214 V HA 0.546 4.666 4.120 -0.000 0.000 0.303 214 V C -0.847 175.207 176.094 -0.067 0.000 1.042 214 V CA -0.689 61.586 62.300 -0.042 0.000 0.872 214 V CB 1.888 33.646 31.823 -0.108 0.000 0.998 214 V HN 0.664 nan 8.190 nan 0.000 0.423 215 V N 3.573 123.455 119.914 -0.054 0.000 2.444 215 V HA 0.817 4.937 4.120 -0.000 0.000 0.294 215 V C 0.329 176.349 176.094 -0.123 0.000 1.022 215 V CA -0.519 61.745 62.300 -0.059 0.000 0.850 215 V CB 1.760 33.603 31.823 0.033 0.000 0.992 215 V HN 1.013 nan 8.190 nan 0.000 0.426 216 A N 4.225 126.845 122.820 -0.334 0.000 2.305 216 A HA 0.974 5.294 4.320 -0.000 0.000 0.322 216 A C 0.106 177.539 177.584 -0.251 0.000 1.187 216 A CA -0.046 51.733 52.037 -0.430 0.000 0.825 216 A CB 1.130 19.396 19.000 -1.224 0.000 1.164 216 A HN 1.380 nan 8.150 nan 0.000 0.498 217 S N 0.922 116.590 115.700 -0.053 0.000 2.595 217 S HA 0.577 5.046 4.470 -0.000 0.000 0.270 217 S C -0.841 173.852 174.600 0.155 0.000 1.145 217 S CA -0.778 57.416 58.200 -0.010 0.000 0.825 217 S CB 0.027 63.298 63.200 0.119 0.000 1.107 217 S HN 0.577 nan 8.310 nan 0.000 0.461 218 Y N 1.137 121.559 120.300 0.202 0.000 2.258 218 Y HA 0.434 4.984 4.550 -0.000 0.000 0.345 218 Y C 1.719 177.812 175.900 0.322 0.000 1.303 218 Y CA 0.275 58.539 58.100 0.275 0.000 1.537 218 Y CB 0.470 39.014 38.460 0.138 0.000 1.383 218 Y HN 0.833 nan 8.280 nan 0.000 0.606 219 S N 0.699 116.724 115.700 0.543 0.000 2.558 219 S HA -0.078 4.392 4.470 -0.000 0.000 0.288 219 S C 0.867 175.565 174.600 0.163 0.000 1.318 219 S CA -0.367 57.982 58.200 0.248 0.000 1.056 219 S CB 0.519 63.847 63.200 0.213 0.000 0.853 219 S HN 0.687 nan 8.310 nan 0.000 0.505 220 Q N 3.407 123.252 119.800 0.074 0.000 2.331 220 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 220 Q C 0.737 176.758 176.000 0.035 0.000 0.944 220 Q CA 0.518 56.350 55.803 0.048 0.000 0.892 220 Q CB -0.146 28.594 28.738 0.002 0.000 0.983 220 Q HN 0.475 nan 8.270 nan 0.000 0.482 221 V N 2.824 122.755 119.914 0.029 0.000 2.488 221 V HA 0.300 4.419 4.120 -0.000 0.000 0.277 221 V C -2.269 173.848 176.094 0.037 0.000 1.046 221 V CA -2.025 60.290 62.300 0.024 0.000 0.986 221 V CB 0.685 32.516 31.823 0.013 0.000 0.989 221 V HN 0.179 nan 8.190 nan 0.000 0.475 222 P HA 0.229 nan 4.420 nan 0.000 0.269 222 P C -0.778 176.542 177.300 0.034 0.000 1.215 222 P CA 0.128 63.246 63.100 0.029 0.000 0.780 222 P CB 0.591 32.304 31.700 0.021 0.000 0.898 223 S N 0.849 116.569 115.700 0.034 0.000 2.509 223 S HA 0.254 4.724 4.470 -0.000 0.000 0.297 223 S C 0.728 175.346 174.600 0.031 0.000 1.118 223 S CA -0.679 57.546 58.200 0.043 0.000 1.074 223 S CB 0.538 63.776 63.200 0.063 0.000 1.038 223 S HN 0.203 nan 8.310 nan 0.000 0.498 224 K N 2.918 123.334 120.400 0.027 0.000 2.393 224 K HA 0.210 4.530 4.320 -0.000 0.000 0.193 224 K C 0.226 176.837 176.600 0.018 0.000 1.026 224 K CA 0.302 56.600 56.287 0.018 0.000 1.064 224 K CB 0.002 32.510 32.500 0.013 0.000 0.833 224 K HN 0.433 nan 8.250 nan 0.000 0.521 225 L N -0.402 120.838 121.223 0.028 0.000 2.808 225 L HA 0.250 4.590 4.340 -0.000 0.000 0.246 225 L C 0.873 177.771 176.870 0.047 0.000 1.153 225 L CA 0.378 55.234 54.840 0.027 0.000 0.956 225 L CB 0.245 42.311 42.059 0.012 0.000 1.270 225 L HN 0.310 nan 8.230 nan 0.000 0.528 226 G N -0.602 108.226 108.800 0.046 0.000 2.160 226 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.251 226 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.251 226 G C 0.512 175.440 174.900 0.047 0.000 1.008 226 G CA 0.483 45.603 45.100 0.034 0.000 0.724 226 G HN 0.465 nan 8.290 nan 0.000 0.514 227 H N 0.425 119.469 119.070 -0.044 0.000 2.482 227 H HA 0.359 4.914 4.556 -0.000 0.000 0.344 227 H C 0.999 176.260 175.328 -0.112 0.000 1.151 227 H CA -0.115 55.892 56.048 -0.068 0.000 1.300 227 H CB 0.707 30.443 29.762 -0.043 0.000 1.494 227 H HN 0.440 nan 8.280 nan 0.000 0.542 228 N N 0.000 118.253 118.700 -0.745 0.000 1.763 228 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 228 N CA 0.000 52.608 53.050 -0.736 0.000 0.885 228 N CB 0.000 37.717 38.487 -1.283 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667