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 3exe_1_E DATA FIRST_RESID 1 DATA SEQUENCE FANDATFEIK KCDLHRLEEG PPVTTVLTRE DGLKYYRMMQ TVRRMELKAD DATA SEQUENCE QLYKQKIIRG FCHLCDGQEA CCVGLEAGIN PTDHLITAYR AHGFTFTRGL DATA SEQUENCE SVREILAELT GRKGGCAKGK GGSMHMYAKN FYGGNGIVGA QVPLGAGIAL DATA SEQUENCE ACKYNGKDEV CLTLYGDGAA NQGQIFEAYN MAALWKLPCI FICENNRYGM DATA SEQUENCE GTSVERAAAS TDYYKRGDFI PGLRVDGMDI LCVREATRFA AAYCRSGKGP DATA SEQUENCE ILMELQTYRY HGHSMSDPGV SYRTREEIQE VRSKSDPIML LKDRMVNSNL DATA SEQUENCE ASVEELKEID VEVRKEIEDA AQFATADPEP PLEELGYHIY SSDPPFEVRG DATA SEQUENCE ANQWIKFKSV S 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 2 A N 1.831 124.776 122.820 0.209 0.000 2.483 2 A HA 0.287 4.616 4.320 0.014 0.000 0.238 2 A C 1.048 178.702 177.584 0.116 0.000 1.070 2 A CA 0.404 52.509 52.037 0.114 0.000 0.770 2 A CB 0.109 19.160 19.000 0.085 0.000 1.008 2 A HN 0.891 nan 8.150 nan 0.000 0.497 3 N N 0.707 119.451 118.700 0.073 0.000 2.299 3 N HA -0.008 4.741 4.740 0.014 0.000 0.187 3 N C -0.425 175.112 175.510 0.044 0.000 1.099 3 N CA 0.860 53.946 53.050 0.059 0.000 0.867 3 N CB 0.264 38.780 38.487 0.048 0.000 0.974 3 N HN 0.786 nan 8.380 nan 0.000 0.477 4 D N -1.348 119.079 120.400 0.044 0.000 2.671 4 D HA 0.538 5.187 4.640 0.014 0.000 0.273 4 D C -1.598 174.715 176.300 0.022 0.000 1.264 4 D CA -0.697 53.331 54.000 0.048 0.000 0.788 4 D CB 1.561 42.383 40.800 0.037 0.000 1.324 4 D HN 0.101 nan 8.370 nan 0.000 0.424 5 A N -0.160 122.663 122.820 0.005 0.000 2.610 5 A HA 0.658 4.987 4.320 0.014 0.000 0.291 5 A C -1.068 176.340 177.584 -0.294 0.000 1.086 5 A CA -0.664 51.270 52.037 -0.171 0.000 0.677 5 A CB 1.769 20.610 19.000 -0.263 0.000 1.278 5 A HN 0.431 nan 8.150 nan 0.000 0.414 6 T N 0.996 115.285 114.554 -0.440 0.000 2.867 6 T HA 0.683 5.041 4.350 0.014 0.000 0.282 6 T C -1.102 173.202 174.700 -0.660 0.000 1.000 6 T CA 0.315 62.206 62.100 -0.348 0.000 1.042 6 T CB 0.130 68.894 68.868 -0.173 0.000 0.973 6 T HN 0.332 nan 8.240 nan 0.000 0.465 7 F N 0.935 120.899 119.950 0.023 0.000 2.551 7 F HA 0.376 4.912 4.527 0.014 0.000 0.316 7 F C 0.638 176.446 175.800 0.014 0.000 1.089 7 F CA -1.161 56.851 58.000 0.020 0.000 0.915 7 F CB 1.722 40.737 39.000 0.026 0.000 1.186 7 F HN 0.463 nan 8.300 nan 0.000 0.456 8 E N 4.023 124.332 120.200 0.181 0.000 2.338 8 E HA 0.450 4.809 4.350 0.014 0.000 0.272 8 E C -0.625 176.039 176.600 0.107 0.000 1.029 8 E CA -0.360 56.103 56.400 0.106 0.000 0.872 8 E CB 1.323 31.065 29.700 0.070 0.000 1.015 8 E HN 0.483 nan 8.360 nan 0.000 0.417 9 I N -1.179 119.428 120.570 0.061 0.000 2.689 9 I HA 0.451 4.630 4.170 0.014 0.000 0.299 9 I C -0.398 175.721 176.117 0.003 0.000 1.059 9 I CA -1.292 60.026 61.300 0.031 0.000 1.055 9 I CB 1.870 39.884 38.000 0.023 0.000 1.243 9 I HN 0.304 nan 8.210 nan 0.000 0.425 10 K N 4.309 124.701 120.400 -0.013 0.000 2.448 10 K HA 0.042 4.370 4.320 0.014 0.000 0.278 10 K C 0.053 176.625 176.600 -0.047 0.000 1.009 10 K CA -0.167 56.103 56.287 -0.027 0.000 0.995 10 K CB 0.683 33.162 32.500 -0.035 0.000 0.917 10 K HN 0.705 nan 8.250 nan 0.000 0.481 11 K N 4.142 124.512 120.400 -0.050 0.000 2.451 11 K HA -0.008 4.320 4.320 0.014 0.000 0.280 11 K C -0.861 175.679 176.600 -0.101 0.000 1.020 11 K CA -0.445 55.799 56.287 -0.072 0.000 1.008 11 K CB 0.251 32.718 32.500 -0.055 0.000 0.917 11 K HN 0.607 nan 8.250 nan 0.000 0.478 12 C N 4.265 123.483 119.300 -0.137 0.000 2.637 12 C HA 0.118 4.586 4.460 0.014 0.000 0.418 12 C C 0.047 174.932 174.990 -0.175 0.000 1.319 12 C CA -0.813 58.099 59.018 -0.176 0.000 1.949 12 C CB -0.216 27.397 27.740 -0.212 0.000 2.639 12 C HN 0.738 nan 8.230 nan 0.000 0.594 13 D N 2.624 122.879 120.400 -0.241 0.000 2.424 13 D HA 0.300 4.949 4.640 0.014 0.000 0.244 13 D C -0.253 175.943 176.300 -0.173 0.000 1.134 13 D CA 0.515 54.382 54.000 -0.223 0.000 0.881 13 D CB 0.676 41.265 40.800 -0.352 0.000 1.191 13 D HN 0.399 nan 8.370 nan 0.000 0.445 14 L N 1.896 123.158 121.223 0.065 0.000 2.346 14 L HA 0.364 4.712 4.340 0.014 0.000 0.274 14 L C -0.225 176.849 176.870 0.340 0.000 1.007 14 L CA -0.926 54.005 54.840 0.152 0.000 0.818 14 L CB 1.696 43.782 42.059 0.045 0.000 1.284 14 L HN 0.366 nan 8.230 nan 0.000 0.424 15 H N 3.096 122.289 119.070 0.205 0.000 2.646 15 H HA 0.409 4.973 4.556 0.014 0.000 0.328 15 H C -0.388 174.961 175.328 0.035 0.000 0.998 15 H CA -0.781 55.313 56.048 0.076 0.000 1.225 15 H CB 0.746 30.480 29.762 -0.048 0.000 1.457 15 H HN 0.514 nan 8.280 nan 0.000 0.505 16 R N 3.322 123.600 120.500 -0.370 0.000 3.416 16 R HA -0.167 4.182 4.340 0.014 0.000 0.263 16 R C -1.087 175.180 176.300 -0.055 0.000 1.053 16 R CA 0.795 56.748 56.100 -0.244 0.000 0.705 16 R CB -2.050 28.043 30.300 -0.346 0.000 1.124 16 R HN 0.446 nan 8.270 nan 0.000 0.444 17 L N -0.896 120.332 121.223 0.008 0.000 2.408 17 L HA 0.261 4.609 4.340 0.014 0.000 0.268 17 L C 1.225 178.135 176.870 0.067 0.000 0.986 17 L CA -0.720 54.167 54.840 0.079 0.000 0.820 17 L CB 2.046 44.177 42.059 0.119 0.000 1.303 17 L HN 0.005 nan 8.230 nan 0.000 0.411 18 E N 0.653 120.904 120.200 0.085 0.000 2.122 18 E HA 0.025 4.383 4.350 0.014 0.000 0.190 18 E C -0.027 176.610 176.600 0.061 0.000 0.977 18 E CA 0.817 57.255 56.400 0.064 0.000 0.820 18 E CB 0.533 30.273 29.700 0.066 0.000 0.770 18 E HN 0.480 nan 8.360 nan 0.000 0.462 19 E N -0.924 119.333 120.200 0.096 0.000 2.288 19 E HA 0.475 4.834 4.350 0.014 0.000 0.268 19 E C -0.767 175.839 176.600 0.011 0.000 0.885 19 E CA -0.633 55.807 56.400 0.066 0.000 0.767 19 E CB 2.017 31.780 29.700 0.106 0.000 1.220 19 E HN 0.122 nan 8.360 nan 0.000 0.427 20 G N 1.777 110.474 108.800 -0.171 0.000 3.075 20 G HA2 0.553 4.522 3.960 0.014 0.000 0.253 20 G HA3 0.553 4.522 3.960 0.014 0.000 0.253 20 G C -2.593 171.904 174.900 -0.671 0.000 1.353 20 G CA -1.168 43.575 45.100 -0.595 0.000 1.051 20 G HN 0.312 nan 8.290 nan 0.000 0.553 21 P HA 0.244 nan 4.420 nan 0.000 0.270 21 P C -2.295 174.915 177.300 -0.149 0.000 1.223 21 P CA -0.715 62.165 63.100 -0.367 0.000 0.785 21 P CB -0.115 31.425 31.700 -0.266 0.000 0.923 22 P HA -0.032 nan 4.420 nan 0.000 0.268 22 P C 0.403 177.692 177.300 -0.018 0.000 1.208 22 P CA 0.111 63.206 63.100 -0.008 0.000 0.777 22 P CB 0.173 31.891 31.700 0.030 0.000 0.875 23 V N -1.792 118.116 119.914 -0.010 0.000 3.342 23 V HA 0.294 4.423 4.120 0.014 0.000 0.322 23 V C 0.342 176.447 176.094 0.019 0.000 1.370 23 V CA 0.303 62.599 62.300 -0.006 0.000 1.170 23 V CB -0.564 31.253 31.823 -0.012 0.000 1.101 23 V HN 0.499 nan 8.190 nan 0.000 0.442 24 T N -0.026 114.545 114.554 0.029 0.000 2.900 24 T HA 0.646 5.004 4.350 0.014 0.000 0.303 24 T C -0.796 173.941 174.700 0.061 0.000 1.142 24 T CA 0.051 62.179 62.100 0.046 0.000 1.007 24 T CB 2.286 71.169 68.868 0.026 0.000 1.156 24 T HN 0.492 nan 8.240 nan 0.000 0.490 25 T N 1.414 116.023 114.554 0.091 0.000 2.853 25 T HA 0.623 4.982 4.350 0.014 0.000 0.311 25 T C -1.466 173.311 174.700 0.128 0.000 1.307 25 T CA -0.386 61.778 62.100 0.106 0.000 1.019 25 T CB 1.253 70.191 68.868 0.116 0.000 1.264 25 T HN 0.385 nan 8.240 nan 0.000 0.497 26 V N 4.326 124.308 119.914 0.113 0.000 2.539 26 V HA 0.599 4.728 4.120 0.014 0.000 0.292 26 V C -0.158 176.042 176.094 0.177 0.000 1.045 26 V CA -0.803 61.567 62.300 0.116 0.000 0.945 26 V CB 1.531 33.397 31.823 0.070 0.000 0.993 26 V HN 0.724 nan 8.190 nan 0.000 0.464 27 L N 4.820 126.181 121.223 0.231 0.000 2.376 27 L HA 0.554 4.903 4.340 0.014 0.000 0.275 27 L C 0.364 177.327 176.870 0.155 0.000 0.987 27 L CA -0.287 54.694 54.840 0.234 0.000 0.828 27 L CB 2.270 44.531 42.059 0.337 0.000 1.249 27 L HN 0.914 nan 8.230 nan 0.000 0.409 28 T N 0.630 115.233 114.554 0.081 0.000 2.868 28 T HA 0.199 4.557 4.350 0.014 0.000 0.292 28 T C 1.153 175.853 174.700 0.001 0.000 1.028 28 T CA -0.414 61.707 62.100 0.035 0.000 1.059 28 T CB 1.444 70.315 68.868 0.004 0.000 0.991 28 T HN 0.808 nan 8.240 nan 0.000 0.531 29 R N 0.763 121.259 120.500 -0.007 0.000 2.083 29 R HA -0.159 4.189 4.340 0.014 0.000 0.237 29 R C 2.249 178.489 176.300 -0.100 0.000 1.137 29 R CA 1.947 58.015 56.100 -0.053 0.000 0.951 29 R CB -0.392 29.880 30.300 -0.046 0.000 0.851 29 R HN 0.914 nan 8.270 nan 0.000 0.434 30 E N -0.074 120.073 120.200 -0.088 0.000 2.058 30 E HA -0.209 4.150 4.350 0.014 0.000 0.194 30 E C 1.450 177.932 176.600 -0.197 0.000 0.997 30 E CA 1.732 58.064 56.400 -0.113 0.000 0.801 30 E CB -0.006 29.647 29.700 -0.078 0.000 0.746 30 E HN 0.423 nan 8.360 nan 0.000 0.450 31 D N -0.660 119.593 120.400 -0.245 0.000 2.097 31 D HA -0.105 4.543 4.640 0.014 0.000 0.197 31 D C 1.849 177.706 176.300 -0.738 0.000 0.984 31 D CA 1.205 54.870 54.000 -0.560 0.000 0.826 31 D CB -0.695 39.833 40.800 -0.454 0.000 0.973 31 D HN 0.305 nan 8.370 nan 0.000 0.460 32 G N 0.990 109.598 108.800 -0.319 0.000 2.476 32 G HA2 -0.247 3.722 3.960 0.014 0.000 0.218 32 G HA3 -0.247 3.722 3.960 0.014 0.000 0.218 32 G C 1.525 176.365 174.900 -0.100 0.000 1.164 32 G CA 0.493 45.514 45.100 -0.131 0.000 0.768 32 G HN 0.174 nan 8.290 nan 0.000 0.560 33 L N 0.722 121.867 121.223 -0.131 0.000 2.109 33 L HA 0.114 4.462 4.340 0.014 0.000 0.207 33 L C 2.627 179.485 176.870 -0.021 0.000 1.086 33 L CA 1.648 56.448 54.840 -0.067 0.000 0.760 33 L CB -0.792 41.202 42.059 -0.108 0.000 0.910 33 L HN 0.319 nan 8.230 nan 0.000 0.437 34 K N -1.252 119.071 120.400 -0.129 0.000 2.057 34 K HA -0.210 4.119 4.320 0.014 0.000 0.206 34 K C 2.209 178.829 176.600 0.033 0.000 1.050 34 K CA 1.409 57.645 56.287 -0.086 0.000 0.935 34 K CB -0.147 32.253 32.500 -0.166 0.000 0.715 34 K HN 0.134 nan 8.250 nan 0.000 0.439 35 Y N -0.400 119.927 120.300 0.045 0.000 2.200 35 Y HA -0.190 4.369 4.550 0.014 0.000 0.290 35 Y C 2.296 178.216 175.900 0.033 0.000 1.137 35 Y CA 0.799 58.916 58.100 0.028 0.000 1.163 35 Y CB -1.257 37.210 38.460 0.012 0.000 0.988 35 Y HN 0.191 nan 8.280 nan 0.000 0.518 36 Y N 1.135 121.494 120.300 0.100 0.000 2.114 36 Y HA -0.259 4.299 4.550 0.015 0.000 0.284 36 Y C 2.863 178.782 175.900 0.032 0.000 1.143 36 Y CA 2.147 60.272 58.100 0.041 0.000 1.135 36 Y CB -0.381 38.077 38.460 -0.004 0.000 0.980 36 Y HN -0.018 nan 8.280 nan 0.000 0.499 37 R N -0.126 120.461 120.500 0.146 0.000 2.091 37 R HA -0.212 4.136 4.340 0.014 0.000 0.238 37 R C 2.192 178.496 176.300 0.007 0.000 1.136 37 R CA 2.152 58.289 56.100 0.062 0.000 0.959 37 R CB -0.301 30.065 30.300 0.111 0.000 0.856 37 R HN 0.444 nan 8.270 nan 0.000 0.437 38 M N -0.289 119.360 119.600 0.083 0.000 2.086 38 M HA -0.190 4.298 4.480 0.014 0.000 0.261 38 M C 2.430 178.736 176.300 0.011 0.000 1.067 38 M CA 1.772 57.171 55.300 0.165 0.000 1.116 38 M CB -0.217 32.507 32.600 0.205 0.000 1.348 38 M HN 0.221 nan 8.290 nan 0.000 0.407 39 M N -0.479 119.080 119.600 -0.069 0.000 2.086 39 M HA -0.238 4.251 4.480 0.014 0.000 0.261 39 M C 2.316 178.486 176.300 -0.217 0.000 1.067 39 M CA 1.678 56.890 55.300 -0.146 0.000 1.116 39 M CB -0.647 31.860 32.600 -0.154 0.000 1.348 39 M HN 0.212 nan 8.290 nan 0.000 0.407 40 Q N 0.481 120.088 119.800 -0.321 0.000 2.061 40 Q HA -0.135 4.213 4.340 0.014 0.000 0.204 40 Q C 1.751 177.614 176.000 -0.229 0.000 0.984 40 Q CA 2.572 58.183 55.803 -0.320 0.000 0.846 40 Q CB -0.691 27.776 28.738 -0.452 0.000 0.902 40 Q HN 0.451 nan 8.270 nan 0.000 0.421 41 T N -0.290 114.116 114.554 -0.247 0.000 2.708 41 T HA -0.121 4.238 4.350 0.014 0.000 0.266 41 T C 1.818 176.253 174.700 -0.441 0.000 1.037 41 T CA 1.516 63.397 62.100 -0.365 0.000 1.146 41 T CB -0.459 68.081 68.868 -0.548 0.000 0.865 41 T HN 0.115 nan 8.240 nan 0.000 0.435 42 V N 1.682 121.352 119.914 -0.406 0.000 2.295 42 V HA -0.189 3.940 4.120 0.014 0.000 0.246 42 V C 2.646 178.636 176.094 -0.174 0.000 1.049 42 V CA 1.821 63.941 62.300 -0.299 0.000 1.024 42 V CB -0.614 31.090 31.823 -0.198 0.000 0.648 42 V HN 0.267 nan 8.190 nan 0.000 0.447 43 R N 0.778 121.193 120.500 -0.141 0.000 2.094 43 R HA -0.158 4.191 4.340 0.014 0.000 0.239 43 R C 2.340 178.609 176.300 -0.050 0.000 1.137 43 R CA 1.806 57.867 56.100 -0.066 0.000 0.943 43 R CB -0.503 29.764 30.300 -0.055 0.000 0.850 43 R HN 0.346 nan 8.270 nan 0.000 0.433 44 R N 0.160 120.608 120.500 -0.087 0.000 2.115 44 R HA -0.060 4.289 4.340 0.014 0.000 0.226 44 R C 2.270 178.530 176.300 -0.066 0.000 1.100 44 R CA 1.552 57.615 56.100 -0.062 0.000 0.980 44 R CB -0.905 29.354 30.300 -0.069 0.000 0.875 44 R HN 0.447 nan 8.270 nan 0.000 0.445 45 M N 1.158 120.688 119.600 -0.116 0.000 2.108 45 M HA -0.160 4.328 4.480 0.014 0.000 0.261 45 M C 1.494 177.770 176.300 -0.040 0.000 1.066 45 M CA 1.767 57.005 55.300 -0.102 0.000 1.107 45 M CB 0.044 32.541 32.600 -0.172 0.000 1.356 45 M HN -0.077 nan 8.290 nan 0.000 0.406 46 E N 0.627 120.817 120.200 -0.016 0.000 2.072 46 E HA -0.130 4.229 4.350 0.014 0.000 0.191 46 E C 2.128 178.741 176.600 0.022 0.000 0.985 46 E CA 1.291 57.708 56.400 0.028 0.000 0.801 46 E CB -0.509 29.215 29.700 0.039 0.000 0.750 46 E HN 0.602 nan 8.360 nan 0.000 0.452 47 L N 0.869 122.121 121.223 0.049 0.000 2.083 47 L HA -0.194 4.155 4.340 0.014 0.000 0.209 47 L C 2.543 179.438 176.870 0.040 0.000 1.083 47 L CA 1.111 55.995 54.840 0.074 0.000 0.752 47 L CB -0.457 41.647 42.059 0.074 0.000 0.899 47 L HN 0.049 nan 8.230 nan 0.000 0.433 48 K N 0.821 121.231 120.400 0.016 0.000 2.026 48 K HA -0.123 4.206 4.320 0.014 0.000 0.208 48 K C 2.060 178.669 176.600 0.016 0.000 1.048 48 K CA 1.649 57.943 56.287 0.011 0.000 0.929 48 K CB -0.474 32.022 32.500 -0.005 0.000 0.713 48 K HN 0.200 nan 8.250 nan 0.000 0.439 49 A N 1.332 124.157 122.820 0.008 0.000 1.883 49 A HA -0.260 4.068 4.320 0.014 0.000 0.217 49 A C 2.163 179.777 177.584 0.050 0.000 1.186 49 A CA 2.220 54.269 52.037 0.020 0.000 0.624 49 A CB -1.093 17.914 19.000 0.011 0.000 0.822 49 A HN 0.641 nan 8.150 nan 0.000 0.444 50 D N -0.884 119.519 120.400 0.006 0.000 2.126 50 D HA -0.276 4.372 4.640 0.014 0.000 0.190 50 D C 2.074 178.425 176.300 0.085 0.000 1.001 50 D CA 1.991 55.997 54.000 0.011 0.000 0.841 50 D CB -0.239 40.560 40.800 -0.002 0.000 0.949 50 D HN 0.671 nan 8.370 nan 0.000 0.446 51 Q N 0.015 119.855 119.800 0.066 0.000 2.045 51 Q HA -0.183 4.165 4.340 0.014 0.000 0.206 51 Q C 2.741 178.773 176.000 0.052 0.000 0.991 51 Q CA 1.446 57.283 55.803 0.056 0.000 0.851 51 Q CB -0.155 28.605 28.738 0.037 0.000 0.911 51 Q HN 0.377 nan 8.270 nan 0.000 0.418 52 L N -0.563 120.688 121.223 0.046 0.000 2.131 52 L HA -0.186 4.163 4.340 0.014 0.000 0.210 52 L C 2.359 179.238 176.870 0.015 0.000 1.092 52 L CA 1.121 55.972 54.840 0.019 0.000 0.759 52 L CB -0.511 41.553 42.059 0.009 0.000 0.903 52 L HN 0.347 nan 8.230 nan 0.000 0.435 53 Y N 1.051 121.334 120.300 -0.027 0.000 2.145 53 Y HA -0.258 4.301 4.550 0.014 0.000 0.286 53 Y C 2.564 178.449 175.900 -0.025 0.000 1.145 53 Y CA 1.641 59.722 58.100 -0.031 0.000 1.148 53 Y CB -0.006 38.431 38.460 -0.038 0.000 0.981 53 Y HN -0.020 nan 8.280 nan 0.000 0.507 54 K N -0.273 120.229 120.400 0.170 0.000 2.209 54 K HA -0.187 4.142 4.320 0.014 0.000 0.204 54 K C 1.799 178.405 176.600 0.009 0.000 1.048 54 K CA 1.535 57.885 56.287 0.104 0.000 0.940 54 K CB -0.127 32.430 32.500 0.095 0.000 0.729 54 K HN 0.492 nan 8.250 nan 0.000 0.451 55 Q N 0.284 120.074 119.800 -0.016 0.000 2.444 55 Q HA 0.008 4.357 4.340 0.014 0.000 0.206 55 Q C -0.334 175.613 176.000 -0.089 0.000 0.948 55 Q CA 0.223 56.001 55.803 -0.041 0.000 0.946 55 Q CB 0.505 29.225 28.738 -0.029 0.000 1.027 55 Q HN 0.061 nan 8.270 nan 0.000 0.513 56 K N -0.826 119.478 120.400 -0.160 0.000 3.339 56 K HA -0.187 4.141 4.320 0.014 0.000 0.299 56 K C 0.520 177.000 176.600 -0.199 0.000 1.270 56 K CA 0.617 56.766 56.287 -0.229 0.000 0.875 56 K CB -1.973 30.433 32.500 -0.156 0.000 1.298 56 K HN 0.284 nan 8.250 nan 0.000 0.485 57 I N -0.006 120.466 120.570 -0.164 0.000 2.703 57 I HA 0.064 4.243 4.170 0.014 0.000 0.259 57 I C 1.335 177.374 176.117 -0.132 0.000 1.151 57 I CA 0.520 61.748 61.300 -0.120 0.000 1.470 57 I CB -0.147 37.806 38.000 -0.079 0.000 1.112 57 I HN 0.087 nan 8.210 nan 0.000 0.437 58 I N 2.325 122.789 120.570 -0.177 0.000 2.437 58 I HA 0.297 4.476 4.170 0.014 0.000 0.298 58 I C 0.487 176.350 176.117 -0.423 0.000 0.984 58 I CA -0.491 60.713 61.300 -0.160 0.000 1.214 58 I CB 1.407 39.428 38.000 0.036 0.000 1.365 58 I HN 0.161 nan 8.210 nan 0.000 0.469 59 R N 3.330 123.689 120.500 -0.236 0.000 2.885 59 R HA 0.848 5.197 4.340 0.014 0.000 0.260 59 R C 0.361 176.663 176.300 0.004 0.000 1.107 59 R CA -0.271 55.668 56.100 -0.270 0.000 0.978 59 R CB 0.729 30.905 30.300 -0.206 0.000 1.227 59 R HN 0.722 nan 8.270 nan 0.000 0.473 60 G N 0.305 109.092 108.800 -0.022 0.000 2.583 60 G HA2 -0.325 3.643 3.960 0.014 0.000 0.292 60 G HA3 -0.325 3.643 3.960 0.014 0.000 0.292 60 G C -0.664 174.168 174.900 -0.113 0.000 1.203 60 G CA 0.467 45.495 45.100 -0.120 0.000 0.987 60 G HN 0.436 nan 8.290 nan 0.000 0.554 61 F N 0.557 120.553 119.950 0.078 0.000 2.443 61 F HA 0.553 5.089 4.527 0.014 0.000 0.353 61 F C 0.999 176.766 175.800 -0.054 0.000 1.101 61 F CA 0.006 57.961 58.000 -0.076 0.000 1.226 61 F CB 1.434 40.422 39.000 -0.020 0.000 1.140 61 F HN 0.580 nan 8.300 nan 0.000 0.557 62 C N 4.235 123.463 119.300 -0.121 0.000 2.892 62 C HA 0.460 4.929 4.460 0.014 0.000 0.360 62 C C -1.205 173.618 174.990 -0.278 0.000 1.054 62 C CA -0.630 58.348 59.018 -0.067 0.000 1.326 62 C CB -1.053 26.641 27.740 -0.077 0.000 1.806 62 C HN 0.851 nan 8.230 nan 0.000 0.490 63 H N 4.601 123.641 119.070 -0.049 0.000 2.504 63 H HA 0.623 5.187 4.556 0.014 0.000 0.322 63 H C -0.215 174.974 175.328 -0.231 0.000 1.055 63 H CA -0.200 55.753 56.048 -0.158 0.000 1.231 63 H CB 0.947 30.657 29.762 -0.086 0.000 1.417 63 H HN 0.551 nan 8.280 nan 0.000 0.472 64 L N 2.382 123.550 121.223 -0.091 0.000 2.344 64 L HA 0.274 4.622 4.340 0.014 0.000 0.272 64 L C 0.638 177.474 176.870 -0.058 0.000 1.035 64 L CA -0.826 53.949 54.840 -0.108 0.000 0.807 64 L CB 1.514 43.455 42.059 -0.197 0.000 1.237 64 L HN 0.857 nan 8.230 nan 0.000 0.442 65 C N -2.554 116.707 119.300 -0.064 0.000 3.243 65 C HA 0.172 4.641 4.460 0.014 0.000 0.286 65 C C 0.560 175.501 174.990 -0.083 0.000 1.373 65 C CA -0.780 58.193 59.018 -0.075 0.000 1.749 65 C CB -1.173 26.503 27.740 -0.105 0.000 2.313 65 C HN 0.800 nan 8.230 nan 0.000 0.644 66 D N 1.241 121.633 120.400 -0.013 0.000 2.493 66 D HA 0.368 5.016 4.640 0.014 0.000 0.240 66 D C 1.246 177.373 176.300 -0.287 0.000 1.142 66 D CA 1.356 55.343 54.000 -0.022 0.000 0.872 66 D CB 0.679 41.584 40.800 0.174 0.000 1.173 66 D HN 0.903 nan 8.370 nan 0.000 0.467 67 G N 3.003 111.495 108.800 -0.513 0.000 2.339 67 G HA2 -0.274 3.695 3.960 0.014 0.000 0.209 67 G HA3 -0.274 3.695 3.960 0.014 0.000 0.209 67 G C 0.684 175.339 174.900 -0.409 0.000 1.015 67 G CA -0.001 44.493 45.100 -1.010 0.000 0.635 67 G HN 0.533 nan 8.290 nan 0.000 0.499 68 Q N 0.281 119.925 119.800 -0.260 0.000 2.201 68 Q HA 0.357 4.706 4.340 0.014 0.000 0.217 68 Q C 1.411 177.309 176.000 -0.170 0.000 0.860 68 Q CA 0.170 55.871 55.803 -0.170 0.000 0.984 68 Q CB 0.408 29.070 28.738 -0.128 0.000 1.095 68 Q HN 0.585 nan 8.270 nan 0.000 0.477 69 E N 1.277 121.375 120.200 -0.169 0.000 2.204 69 E HA -0.145 4.213 4.350 0.014 0.000 0.194 69 E C 1.878 178.377 176.600 -0.167 0.000 0.989 69 E CA 1.091 57.386 56.400 -0.175 0.000 0.824 69 E CB -0.070 29.543 29.700 -0.145 0.000 0.756 69 E HN 0.420 nan 8.360 nan 0.000 0.477 70 A N 0.165 122.904 122.820 -0.134 0.000 2.019 70 A HA -0.209 4.119 4.320 0.014 0.000 0.219 70 A C 2.171 179.674 177.584 -0.135 0.000 1.164 70 A CA 1.200 53.160 52.037 -0.128 0.000 0.644 70 A CB -0.796 18.145 19.000 -0.099 0.000 0.805 70 A HN 0.390 nan 8.150 nan 0.000 0.449 71 C N -0.888 118.333 119.300 -0.132 0.000 2.541 71 C HA -0.139 4.330 4.460 0.014 0.000 0.282 71 C C 3.083 177.982 174.990 -0.150 0.000 1.263 71 C CA 0.721 59.689 59.018 -0.084 0.000 1.709 71 C CB -1.504 26.225 27.740 -0.018 0.000 2.097 71 C HN 0.875 nan 8.230 nan 0.000 0.480 72 C N 0.490 119.514 119.300 -0.461 0.000 2.446 72 C HA -0.011 4.458 4.460 0.014 0.000 0.277 72 C C 2.529 177.314 174.990 -0.342 0.000 1.275 72 C CA 0.927 59.434 59.018 -0.853 0.000 1.727 72 C CB -1.691 25.178 27.740 -1.452 0.000 2.010 72 C HN 0.427 nan 8.230 nan 0.000 0.486 73 V N 2.164 121.924 119.914 -0.257 0.000 2.379 73 V HA 0.049 4.178 4.120 0.014 0.000 0.245 73 V C 3.052 179.021 176.094 -0.207 0.000 1.044 73 V CA 2.327 64.525 62.300 -0.169 0.000 1.036 73 V CB -1.612 30.137 31.823 -0.124 0.000 0.664 73 V HN 0.685 nan 8.190 nan 0.000 0.453 74 G N -0.147 108.526 108.800 -0.212 0.000 2.402 74 G HA2 -0.173 3.796 3.960 0.014 0.000 0.216 74 G HA3 -0.173 3.796 3.960 0.014 0.000 0.216 74 G C 1.593 176.423 174.900 -0.117 0.000 1.162 74 G CA 0.816 45.786 45.100 -0.216 0.000 0.777 74 G HN 0.445 nan 8.290 nan 0.000 0.539 75 L N -0.028 121.172 121.223 -0.039 0.000 2.017 75 L HA -0.049 4.300 4.340 0.014 0.000 0.208 75 L C 2.766 179.655 176.870 0.032 0.000 1.073 75 L CA 1.472 56.336 54.840 0.040 0.000 0.745 75 L CB -0.395 41.760 42.059 0.159 0.000 0.894 75 L HN 0.204 nan 8.230 nan 0.000 0.432 76 E N 0.591 120.800 120.200 0.016 0.000 2.118 76 E HA -0.224 4.135 4.350 0.014 0.000 0.195 76 E C 2.052 178.654 176.600 0.003 0.000 0.992 76 E CA 1.480 57.887 56.400 0.011 0.000 0.804 76 E CB -0.108 29.581 29.700 -0.017 0.000 0.741 76 E HN 0.401 nan 8.360 nan 0.000 0.458 77 A N -0.579 122.211 122.820 -0.050 0.000 2.119 77 A HA 0.089 4.417 4.320 0.014 0.000 0.217 77 A C 2.073 179.662 177.584 0.009 0.000 1.153 77 A CA 1.260 53.278 52.037 -0.032 0.000 0.692 77 A CB -0.402 18.390 19.000 -0.346 0.000 0.799 77 A HN 0.324 nan 8.150 nan 0.000 0.458 78 G N -0.574 108.227 108.800 0.001 0.000 3.277 78 G HA2 0.451 4.420 3.960 0.014 0.000 0.243 78 G HA3 0.451 4.420 3.960 0.014 0.000 0.243 78 G C 0.447 175.372 174.900 0.043 0.000 1.107 78 G CA 0.459 45.577 45.100 0.030 0.000 0.771 78 G HN 0.629 nan 8.290 nan 0.000 0.544 79 I N -3.079 117.515 120.570 0.039 0.000 3.206 79 I HA 0.620 4.799 4.170 0.014 0.000 0.313 79 I C -1.050 175.085 176.117 0.029 0.000 1.103 79 I CA -1.558 59.765 61.300 0.039 0.000 0.985 79 I CB 1.805 39.832 38.000 0.045 0.000 1.240 79 I HN -0.179 nan 8.210 nan 0.000 0.464 80 N N 1.504 120.216 118.700 0.020 0.000 2.482 80 N HA 0.425 5.174 4.740 0.014 0.000 0.279 80 N C -2.173 173.328 175.510 -0.015 0.000 1.182 80 N CA -1.331 51.722 53.050 0.006 0.000 0.969 80 N CB 0.764 39.255 38.487 0.006 0.000 1.201 80 N HN 0.448 nan 8.380 nan 0.000 0.523 81 P HA -0.107 nan 4.420 nan 0.000 0.223 81 P C 0.931 178.184 177.300 -0.078 0.000 1.151 81 P CA 1.169 64.243 63.100 -0.043 0.000 0.787 81 P CB -0.041 31.637 31.700 -0.036 0.000 0.788 82 T N -5.076 109.435 114.554 -0.072 0.000 3.113 82 T HA 0.027 4.385 4.350 0.014 0.000 0.256 82 T C 0.657 175.236 174.700 -0.202 0.000 1.131 82 T CA 0.047 62.084 62.100 -0.106 0.000 1.074 82 T CB -0.538 68.314 68.868 -0.028 0.000 0.944 82 T HN -0.029 nan 8.240 nan 0.000 0.516 83 D N 1.532 121.846 120.400 -0.144 0.000 2.377 83 D HA 0.233 4.882 4.640 0.014 0.000 0.245 83 D C 0.150 176.278 176.300 -0.286 0.000 1.196 83 D CA -0.043 53.890 54.000 -0.112 0.000 0.962 83 D CB 0.560 41.370 40.800 0.016 0.000 1.127 83 D HN 0.421 nan 8.370 nan 0.000 0.471 84 H N -0.063 119.084 119.070 0.129 0.000 2.621 84 H HA 0.612 5.176 4.556 0.014 0.000 0.360 84 H C -0.577 174.858 175.328 0.179 0.000 1.163 84 H CA -0.721 55.459 56.048 0.220 0.000 1.194 84 H CB 2.506 32.420 29.762 0.253 0.000 1.649 84 H HN 0.159 nan 8.280 nan 0.000 0.532 85 L N 2.824 124.265 121.223 0.364 0.000 2.493 85 L HA 0.511 4.859 4.340 0.014 0.000 0.265 85 L C -1.557 175.445 176.870 0.220 0.000 0.954 85 L CA -0.566 54.418 54.840 0.240 0.000 0.844 85 L CB 2.273 44.475 42.059 0.239 0.000 1.302 85 L HN 0.580 nan 8.230 nan 0.000 0.405 86 I N 2.977 123.566 120.570 0.031 0.000 2.730 86 I HA 0.665 4.843 4.170 0.014 0.000 0.298 86 I C -0.824 175.182 176.117 -0.186 0.000 1.089 86 I CA 0.096 61.329 61.300 -0.112 0.000 1.041 86 I CB 2.514 40.466 38.000 -0.080 0.000 1.235 86 I HN 0.703 nan 8.210 nan 0.000 0.423 87 T N 3.600 118.005 114.554 -0.248 0.000 2.654 87 T HA 0.775 5.134 4.350 0.014 0.000 0.289 87 T C -0.177 174.375 174.700 -0.248 0.000 1.062 87 T CA 0.256 62.192 62.100 -0.273 0.000 1.041 87 T CB 1.378 69.980 68.868 -0.442 0.000 1.417 87 T HN 0.749 nan 8.240 nan 0.000 0.510 88 A N 0.003 122.627 122.820 -0.327 0.000 3.176 88 A HA 0.508 4.837 4.320 0.014 0.000 0.182 88 A C 0.943 178.227 177.584 -0.500 0.000 2.036 88 A CA 0.642 52.413 52.037 -0.444 0.000 0.938 88 A CB -0.853 17.727 19.000 -0.701 0.000 1.909 88 A HN 1.025 nan 8.150 nan 0.000 0.760 89 Y N -1.855 118.299 120.300 -0.243 0.000 2.500 89 Y HA 0.386 4.945 4.550 0.014 0.000 0.270 89 Y C 1.349 177.091 175.900 -0.262 0.000 1.134 89 Y CA 0.304 58.224 58.100 -0.299 0.000 1.293 89 Y CB -0.200 37.953 38.460 -0.511 0.000 1.063 89 Y HN 0.330 nan 8.280 nan 0.000 0.534 90 R N 1.617 121.815 120.500 -0.505 0.000 4.138 90 R HA 0.507 4.856 4.340 0.014 0.000 0.206 90 R C 0.157 176.387 176.300 -0.118 0.000 1.667 90 R CA 0.347 56.316 56.100 -0.218 0.000 1.481 90 R CB -0.406 29.779 30.300 -0.190 0.000 1.388 90 R HN 0.426 nan 8.270 nan 0.000 0.776 91 A N 1.003 123.773 122.820 -0.083 0.000 2.508 91 A HA 0.135 4.464 4.320 0.014 0.000 0.250 91 A C 0.721 178.423 177.584 0.197 0.000 1.208 91 A CA -0.235 51.902 52.037 0.167 0.000 0.960 91 A CB -0.030 19.113 19.000 0.239 0.000 1.099 91 A HN 0.771 nan 8.150 nan 0.000 0.542 92 H N -0.487 118.636 119.070 0.089 0.000 2.387 92 H HA -0.084 4.480 4.556 0.014 0.000 0.299 92 H C 2.341 177.669 175.328 0.000 0.000 1.090 92 H CA 0.755 56.830 56.048 0.044 0.000 1.332 92 H CB 0.225 30.000 29.762 0.023 0.000 1.386 92 H HN 0.499 nan 8.280 nan 0.000 0.516 93 G N 0.673 109.492 108.800 0.032 0.000 2.421 93 G HA2 -0.236 3.732 3.960 0.014 0.000 0.216 93 G HA3 -0.236 3.732 3.960 0.014 0.000 0.216 93 G C 1.170 175.956 174.900 -0.189 0.000 1.171 93 G CA 0.660 45.690 45.100 -0.115 0.000 0.775 93 G HN 0.235 nan 8.290 nan 0.000 0.543 94 F N 1.572 121.451 119.950 -0.118 0.000 2.126 94 F HA -0.062 4.474 4.527 0.014 0.000 0.299 94 F C 3.119 178.530 175.800 -0.649 0.000 1.096 94 F CA 1.662 59.467 58.000 -0.326 0.000 1.255 94 F CB -0.928 37.903 39.000 -0.281 0.000 0.997 94 F HN 0.035 nan 8.300 nan 0.000 0.479 95 T N 0.111 114.429 114.554 -0.393 0.000 2.759 95 T HA -0.245 4.113 4.350 0.014 0.000 0.269 95 T C 1.745 176.340 174.700 -0.176 0.000 1.042 95 T CA 1.483 63.343 62.100 -0.400 0.000 1.140 95 T CB -0.678 68.166 68.868 -0.040 0.000 0.864 95 T HN 0.254 nan 8.240 nan 0.000 0.455 96 F N 2.463 122.305 119.950 -0.180 0.000 2.128 96 F HA -0.112 4.423 4.527 0.014 0.000 0.295 96 F C 2.630 178.343 175.800 -0.144 0.000 1.100 96 F CA 1.685 59.606 58.000 -0.131 0.000 1.260 96 F CB -0.758 38.182 39.000 -0.101 0.000 1.009 96 F HN 0.197 nan 8.300 nan 0.000 0.476 97 T N -1.744 112.670 114.554 -0.234 0.000 2.995 97 T HA -0.067 4.292 4.350 0.014 0.000 0.269 97 T C 1.800 176.333 174.700 -0.277 0.000 1.091 97 T CA 0.616 62.540 62.100 -0.293 0.000 1.128 97 T CB -0.445 68.328 68.868 -0.159 0.000 0.891 97 T HN 0.213 nan 8.240 nan 0.000 0.492 98 R N 1.055 121.390 120.500 -0.274 0.000 2.320 98 R HA 0.304 4.652 4.340 0.014 0.000 0.211 98 R C 1.709 177.892 176.300 -0.195 0.000 0.931 98 R CA 0.656 56.631 56.100 -0.208 0.000 1.071 98 R CB 0.029 30.194 30.300 -0.226 0.000 1.025 98 R HN 0.675 nan 8.270 nan 0.000 0.495 99 G N 0.241 108.876 108.800 -0.276 0.000 2.255 99 G HA2 -0.180 3.789 3.960 0.014 0.000 0.196 99 G HA3 -0.180 3.789 3.960 0.014 0.000 0.196 99 G C 0.125 174.921 174.900 -0.173 0.000 0.998 99 G CA -0.623 44.341 45.100 -0.226 0.000 0.656 99 G HN 0.122 nan 8.290 nan 0.000 0.490 100 L N 2.341 123.483 121.223 -0.134 0.000 2.436 100 L HA 0.546 4.894 4.340 0.014 0.000 0.265 100 L C 1.400 178.287 176.870 0.028 0.000 1.168 100 L CA 0.051 54.874 54.840 -0.028 0.000 0.815 100 L CB 1.268 43.343 42.059 0.027 0.000 1.109 100 L HN 0.442 nan 8.230 nan 0.000 0.462 101 S N 0.629 116.368 115.700 0.065 0.000 2.601 101 S HA 0.206 4.684 4.470 0.014 0.000 0.271 101 S C 1.071 175.776 174.600 0.174 0.000 1.305 101 S CA -0.981 57.294 58.200 0.125 0.000 1.022 101 S CB 1.707 64.930 63.200 0.038 0.000 0.940 101 S HN 0.336 nan 8.310 nan 0.000 0.525 102 V N 2.318 122.345 119.914 0.188 0.000 2.380 102 V HA -0.209 3.920 4.120 0.014 0.000 0.251 102 V C 2.906 179.043 176.094 0.071 0.000 1.063 102 V CA 2.125 64.469 62.300 0.074 0.000 1.055 102 V CB -1.091 30.716 31.823 -0.027 0.000 0.657 102 V HN 0.853 nan 8.190 nan 0.000 0.455 103 R N -0.262 120.276 120.500 0.063 0.000 2.096 103 R HA -0.214 4.135 4.340 0.014 0.000 0.240 103 R C 2.366 178.794 176.300 0.213 0.000 1.139 103 R CA 2.047 58.214 56.100 0.112 0.000 0.952 103 R CB -0.273 29.928 30.300 -0.166 0.000 0.854 103 R HN 0.639 nan 8.270 nan 0.000 0.436 104 E N -0.045 120.233 120.200 0.130 0.000 2.152 104 E HA -0.140 4.219 4.350 0.014 0.000 0.192 104 E C 1.998 178.673 176.600 0.125 0.000 0.983 104 E CA 0.922 57.411 56.400 0.148 0.000 0.818 104 E CB 0.014 29.773 29.700 0.098 0.000 0.758 104 E HN 0.346 nan 8.360 nan 0.000 0.467 105 I N 0.857 121.483 120.570 0.093 0.000 2.193 105 I HA -0.249 3.930 4.170 0.014 0.000 0.240 105 I C 2.327 178.444 176.117 -0.000 0.000 1.084 105 I CA 0.881 62.207 61.300 0.043 0.000 1.365 105 I CB -0.148 37.867 38.000 0.024 0.000 1.064 105 I HN 0.081 nan 8.210 nan 0.000 0.410 106 L N 0.575 121.808 121.223 0.016 0.000 2.046 106 L HA -0.204 4.145 4.340 0.014 0.000 0.208 106 L C 2.754 179.636 176.870 0.020 0.000 1.077 106 L CA 1.413 56.252 54.840 -0.000 0.000 0.747 106 L CB -0.739 41.335 42.059 0.025 0.000 0.896 106 L HN 0.267 nan 8.230 nan 0.000 0.432 107 A N -0.552 122.316 122.820 0.081 0.000 2.067 107 A HA -0.203 4.126 4.320 0.014 0.000 0.219 107 A C 2.133 179.732 177.584 0.024 0.000 1.158 107 A CA 1.509 53.562 52.037 0.027 0.000 0.661 107 A CB -0.287 18.759 19.000 0.075 0.000 0.801 107 A HN 0.355 nan 8.150 nan 0.000 0.452 108 E N 0.355 120.588 120.200 0.055 0.000 2.072 108 E HA -0.052 4.306 4.350 0.014 0.000 0.190 108 E C 1.814 178.439 176.600 0.043 0.000 0.982 108 E CA 0.952 57.389 56.400 0.061 0.000 0.803 108 E CB -0.394 29.361 29.700 0.092 0.000 0.755 108 E HN 0.588 nan 8.360 nan 0.000 0.453 109 L N 0.388 121.617 121.223 0.010 0.000 2.079 109 L HA -0.152 4.197 4.340 0.014 0.000 0.210 109 L C 2.353 179.225 176.870 0.003 0.000 1.081 109 L CA 1.798 56.641 54.840 0.005 0.000 0.752 109 L CB -0.885 41.143 42.059 -0.052 0.000 0.896 109 L HN 0.304 nan 8.230 nan 0.000 0.433 110 T N -3.205 111.337 114.554 -0.020 0.000 3.148 110 T HA 0.186 4.544 4.350 0.014 0.000 0.253 110 T C 1.282 175.956 174.700 -0.044 0.000 1.134 110 T CA 0.340 62.413 62.100 -0.044 0.000 1.051 110 T CB 0.053 68.880 68.868 -0.068 0.000 0.959 110 T HN 0.482 nan 8.240 nan 0.000 0.525 111 G N 2.221 111.010 108.800 -0.018 0.000 2.298 111 G HA2 -0.198 3.771 3.960 0.014 0.000 0.287 111 G HA3 -0.198 3.771 3.960 0.014 0.000 0.287 111 G C -0.148 174.733 174.900 -0.031 0.000 1.075 111 G CA -0.473 44.622 45.100 -0.009 0.000 0.960 111 G HN 0.597 nan 8.290 nan 0.000 0.502 112 R N -0.343 120.131 120.500 -0.042 0.000 2.828 112 R HA 0.492 4.840 4.340 0.014 0.000 0.264 112 R C 1.647 177.927 176.300 -0.034 0.000 1.022 112 R CA -0.572 55.485 56.100 -0.072 0.000 1.021 112 R CB 0.578 30.784 30.300 -0.156 0.000 1.163 112 R HN 0.461 nan 8.270 nan 0.000 0.494 113 K N -0.185 120.193 120.400 -0.037 0.000 2.211 113 K HA -0.041 4.288 4.320 0.014 0.000 0.203 113 K C 1.256 177.888 176.600 0.053 0.000 1.050 113 K CA 1.738 58.028 56.287 0.005 0.000 0.945 113 K CB -0.098 32.400 32.500 -0.003 0.000 0.732 113 K HN 0.641 nan 8.250 nan 0.000 0.451 114 G N 1.542 110.381 108.800 0.066 0.000 2.985 114 G HA2 0.125 4.093 3.960 0.014 0.000 0.209 114 G HA3 0.125 4.093 3.960 0.014 0.000 0.209 114 G C 0.511 175.546 174.900 0.225 0.000 1.165 114 G CA -0.023 45.208 45.100 0.218 0.000 0.776 114 G HN 0.413 nan 8.290 nan 0.000 0.541 115 G N -0.491 108.384 108.800 0.125 0.000 2.544 115 G HA2 0.201 4.169 3.960 0.014 0.000 0.242 115 G HA3 0.201 4.169 3.960 0.014 0.000 0.242 115 G C 1.483 176.458 174.900 0.126 0.000 1.247 115 G CA 0.211 45.386 45.100 0.124 0.000 0.840 115 G HN 0.558 nan 8.290 nan 0.000 0.578 116 C N 0.083 119.461 119.300 0.129 0.000 2.410 116 C HA 0.206 4.675 4.460 0.014 0.000 0.281 116 C C 2.297 177.368 174.990 0.134 0.000 1.318 116 C CA 0.788 59.883 59.018 0.128 0.000 1.776 116 C CB -1.070 26.753 27.740 0.139 0.000 1.942 116 C HN 0.823 nan 8.230 nan 0.000 0.508 117 A N -0.214 122.693 122.820 0.146 0.000 2.630 117 A HA 0.482 4.811 4.320 0.014 0.000 0.290 117 A C 0.828 178.471 177.584 0.098 0.000 1.267 117 A CA -0.229 51.890 52.037 0.136 0.000 0.950 117 A CB -0.626 18.502 19.000 0.215 0.000 1.144 117 A HN 0.662 nan 8.150 nan 0.000 0.527 118 K N -1.264 119.188 120.400 0.087 0.000 3.016 118 K HA -0.239 4.089 4.320 0.014 0.000 0.262 118 K C 0.957 177.591 176.600 0.057 0.000 1.043 118 K CA 0.747 57.078 56.287 0.074 0.000 0.761 118 K CB -2.161 30.389 32.500 0.082 0.000 1.230 118 K HN 1.669 nan 8.250 nan 0.000 0.485 119 G N -0.345 108.493 108.800 0.063 0.000 2.162 119 G HA2 -0.374 3.595 3.960 0.014 0.000 0.260 119 G HA3 -0.374 3.595 3.960 0.014 0.000 0.260 119 G C 0.859 175.793 174.900 0.058 0.000 0.976 119 G CA 0.730 45.858 45.100 0.048 0.000 0.655 119 G HN 0.271 nan 8.290 nan 0.000 0.533 120 K N 0.014 120.460 120.400 0.077 0.000 2.243 120 K HA 0.122 4.451 4.320 0.014 0.000 0.201 120 K C 2.476 179.145 176.600 0.115 0.000 1.051 120 K CA 1.228 57.559 56.287 0.074 0.000 0.970 120 K CB -0.116 32.428 32.500 0.072 0.000 0.755 120 K HN 0.432 nan 8.250 nan 0.000 0.465 121 G N 0.351 109.258 108.800 0.178 0.000 2.651 121 G HA2 0.238 4.206 3.960 0.014 0.000 0.207 121 G HA3 0.238 4.206 3.960 0.014 0.000 0.207 121 G C 0.731 175.836 174.900 0.340 0.000 1.131 121 G CA 0.547 45.827 45.100 0.300 0.000 0.816 121 G HN 0.449 nan 8.290 nan 0.000 0.534 122 G N -0.024 108.912 108.800 0.226 0.000 2.601 122 G HA2 -0.256 3.712 3.960 0.014 0.000 0.252 122 G HA3 -0.256 3.712 3.960 0.014 0.000 0.252 122 G C 1.182 176.204 174.900 0.203 0.000 1.294 122 G CA 0.673 45.891 45.100 0.196 0.000 0.912 122 G HN 0.920 nan 8.290 nan 0.000 0.574 123 S N -0.768 115.062 115.700 0.217 0.000 2.383 123 S HA -0.096 4.382 4.470 0.014 0.000 0.229 123 S C 2.525 177.269 174.600 0.240 0.000 1.030 123 S CA 2.483 60.856 58.200 0.289 0.000 1.002 123 S CB -0.346 63.089 63.200 0.392 0.000 0.829 123 S HN 0.494 nan 8.310 nan 0.000 0.467 124 M N 0.196 119.829 119.600 0.056 0.000 2.558 124 M HA 0.086 4.574 4.480 0.014 0.000 0.255 124 M C -0.273 175.789 176.300 -0.396 0.000 1.113 124 M CA 0.661 55.827 55.300 -0.224 0.000 1.097 124 M CB 0.097 32.418 32.600 -0.464 0.000 1.426 124 M HN 0.230 nan 8.290 nan 0.000 0.488 125 H N 0.484 119.616 119.070 0.105 0.000 2.569 125 H HA 0.507 5.071 4.556 0.015 0.000 0.247 125 H C -0.960 174.366 175.328 -0.003 0.000 1.346 125 H CA -0.087 55.966 56.048 0.008 0.000 1.502 125 H CB 0.285 30.179 29.762 0.221 0.000 1.512 125 H HN 0.207 nan 8.280 nan 0.000 0.502 126 M N 2.148 121.663 119.600 -0.142 0.000 2.464 126 M HA 0.427 4.916 4.480 0.014 0.000 0.308 126 M C -1.384 174.767 176.300 -0.249 0.000 1.127 126 M CA -0.787 54.528 55.300 0.025 0.000 0.913 126 M CB 2.609 35.320 32.600 0.185 0.000 1.689 126 M HN 0.223 nan 8.290 nan 0.000 0.445 127 Y N 0.380 120.821 120.300 0.234 0.000 2.512 127 Y HA 0.863 5.421 4.550 0.014 0.000 0.348 127 Y C -0.170 175.859 175.900 0.216 0.000 0.990 127 Y CA -0.915 57.287 58.100 0.170 0.000 1.033 127 Y CB 2.071 40.550 38.460 0.032 0.000 1.259 127 Y HN 0.775 nan 8.280 nan 0.000 0.461 128 A N 1.393 124.435 122.820 0.371 0.000 2.564 128 A HA 0.721 5.049 4.320 0.014 0.000 0.288 128 A C -1.261 176.370 177.584 0.078 0.000 1.164 128 A CA -1.193 50.967 52.037 0.205 0.000 0.712 128 A CB 1.313 20.414 19.000 0.169 0.000 1.303 128 A HN 0.593 nan 8.150 nan 0.000 0.418 129 K N 1.253 121.669 120.400 0.026 0.000 2.437 129 K HA 0.057 4.386 4.320 0.014 0.000 0.277 129 K C 0.189 176.760 176.600 -0.049 0.000 1.073 129 K CA 1.600 57.873 56.287 -0.023 0.000 1.105 129 K CB -1.251 31.239 32.500 -0.016 0.000 0.881 129 K HN 0.688 nan 8.250 nan 0.000 0.475 130 N N 2.034 120.649 118.700 -0.143 0.000 2.747 130 N HA -0.272 4.477 4.740 0.014 0.000 0.249 130 N C -1.327 174.127 175.510 -0.093 0.000 1.107 130 N CA 0.649 53.626 53.050 -0.122 0.000 0.707 130 N CB -1.090 37.308 38.487 -0.148 0.000 1.054 130 N HN 0.430 nan 8.380 nan 0.000 0.555 131 F N 0.538 120.205 119.950 -0.471 0.000 2.612 131 F HA 0.373 4.909 4.527 0.015 0.000 0.332 131 F C -0.759 174.841 175.800 -0.332 0.000 1.167 131 F CA -0.879 56.966 58.000 -0.259 0.000 0.970 131 F CB 0.738 39.682 39.000 -0.093 0.000 1.234 131 F HN -0.029 nan 8.300 nan 0.000 0.453 132 Y N 4.644 124.557 120.300 -0.645 0.000 2.683 132 Y HA 0.534 5.092 4.550 0.014 0.000 0.297 132 Y C 1.068 176.587 175.900 -0.634 0.000 1.147 132 Y CA -0.113 57.759 58.100 -0.380 0.000 1.274 132 Y CB 0.137 38.499 38.460 -0.164 0.000 1.143 132 Y HN 0.892 nan 8.280 nan 0.000 0.527 133 G N -0.693 107.311 108.800 -1.327 0.000 2.707 133 G HA2 0.281 4.249 3.960 0.014 0.000 0.686 133 G HA3 0.281 4.249 3.960 0.014 0.000 0.686 133 G C 0.057 174.517 174.900 -0.735 0.000 1.315 133 G CA -0.387 44.111 45.100 -1.003 0.000 0.832 133 G HN 1.036 nan 8.290 nan 0.000 0.573 134 G N -0.278 108.357 108.800 -0.274 0.000 2.531 134 G HA2 0.048 4.017 3.960 0.014 0.000 0.283 134 G HA3 0.048 4.017 3.960 0.014 0.000 0.283 134 G C -0.307 174.478 174.900 -0.193 0.000 1.068 134 G CA 0.584 45.556 45.100 -0.213 0.000 1.273 134 G HN 1.438 nan 8.290 nan 0.000 0.532 135 N N -0.205 118.424 118.700 -0.117 0.000 2.397 135 N HA 0.516 5.265 4.740 0.014 0.000 0.291 135 N C 0.953 176.488 175.510 0.041 0.000 1.065 135 N CA -0.061 52.989 53.050 -0.001 0.000 0.884 135 N CB 1.889 40.360 38.487 -0.026 0.000 1.551 135 N HN 0.439 nan 8.380 nan 0.000 0.487 136 G N 1.003 109.864 108.800 0.103 0.000 2.986 136 G HA2 0.119 4.087 3.960 0.014 0.000 0.213 136 G HA3 0.119 4.087 3.960 0.014 0.000 0.213 136 G C 0.416 175.350 174.900 0.057 0.000 1.156 136 G CA 0.197 45.332 45.100 0.057 0.000 0.763 136 G HN 0.449 nan 8.290 nan 0.000 0.547 137 I N 2.360 122.978 120.570 0.080 0.000 2.307 137 I HA 0.224 4.403 4.170 0.014 0.000 0.289 137 I C 0.219 176.369 176.117 0.055 0.000 1.021 137 I CA -1.214 60.120 61.300 0.055 0.000 1.224 137 I CB 1.062 39.093 38.000 0.051 0.000 1.376 137 I HN -0.304 nan 8.210 nan 0.000 0.470 138 V N 6.795 126.744 119.914 0.059 0.000 2.557 138 V HA 0.208 4.337 4.120 0.014 0.000 0.301 138 V C 1.465 177.571 176.094 0.019 0.000 1.026 138 V CA 1.503 63.843 62.300 0.066 0.000 1.137 138 V CB 0.268 32.137 31.823 0.077 0.000 0.917 138 V HN 1.142 nan 8.190 nan 0.000 0.484 139 G N 4.342 113.142 108.800 -0.001 0.000 2.234 139 G HA2 -0.280 3.688 3.960 0.014 0.000 0.260 139 G HA3 -0.280 3.688 3.960 0.014 0.000 0.260 139 G C 1.045 175.913 174.900 -0.053 0.000 0.987 139 G CA 0.539 45.605 45.100 -0.057 0.000 0.625 139 G HN 1.349 nan 8.290 nan 0.000 0.532 140 A N 0.558 123.366 122.820 -0.020 0.000 2.015 140 A HA 0.054 4.382 4.320 0.014 0.000 0.219 140 A C 2.241 179.814 177.584 -0.018 0.000 1.163 140 A CA 2.285 54.314 52.037 -0.013 0.000 0.646 140 A CB -0.313 18.694 19.000 0.010 0.000 0.806 140 A HN 1.001 nan 8.150 nan 0.000 0.448 141 Q N 0.011 119.798 119.800 -0.023 0.000 2.436 141 Q HA -0.012 4.336 4.340 0.014 0.000 0.209 141 Q C 1.528 177.512 176.000 -0.028 0.000 0.965 141 Q CA 1.519 57.303 55.803 -0.033 0.000 0.910 141 Q CB -0.685 28.019 28.738 -0.055 0.000 0.980 141 Q HN 0.379 nan 8.270 nan 0.000 0.491 142 V N 1.807 121.710 119.914 -0.019 0.000 2.346 142 V HA -0.079 4.049 4.120 0.014 0.000 0.244 142 V C -0.624 175.489 176.094 0.033 0.000 1.037 142 V CA 1.340 63.654 62.300 0.023 0.000 1.029 142 V CB -1.299 30.494 31.823 -0.051 0.000 0.663 142 V HN 0.245 nan 8.190 nan 0.000 0.454 143 P HA -0.131 nan 4.420 nan 0.000 0.216 143 P C 1.896 179.191 177.300 -0.010 0.000 1.150 143 P CA 1.442 64.550 63.100 0.014 0.000 0.837 143 P CB -0.060 31.639 31.700 -0.002 0.000 0.786 144 L N -1.343 119.858 121.223 -0.038 0.000 2.046 144 L HA -0.103 4.246 4.340 0.014 0.000 0.208 144 L C 2.658 179.444 176.870 -0.139 0.000 1.077 144 L CA 1.970 56.760 54.840 -0.082 0.000 0.747 144 L CB -1.763 40.249 42.059 -0.079 0.000 0.896 144 L HN 0.077 nan 8.230 nan 0.000 0.432 145 G N -0.349 108.377 108.800 -0.123 0.000 2.422 145 G HA2 -0.210 3.759 3.960 0.014 0.000 0.218 145 G HA3 -0.210 3.759 3.960 0.014 0.000 0.218 145 G C 1.785 176.584 174.900 -0.168 0.000 1.146 145 G CA 0.773 45.773 45.100 -0.167 0.000 0.769 145 G HN 0.461 nan 8.290 nan 0.000 0.547 146 A N 0.827 123.586 122.820 -0.102 0.000 1.972 146 A HA 0.159 4.488 4.320 0.014 0.000 0.219 146 A C 2.655 180.231 177.584 -0.015 0.000 1.169 146 A CA 2.015 54.025 52.037 -0.046 0.000 0.635 146 A CB -0.871 18.190 19.000 0.103 0.000 0.810 146 A HN 0.496 nan 8.150 nan 0.000 0.446 147 G N -0.224 108.551 108.800 -0.042 0.000 2.422 147 G HA2 -0.096 3.873 3.960 0.014 0.000 0.218 147 G HA3 -0.096 3.873 3.960 0.014 0.000 0.218 147 G C 1.467 176.273 174.900 -0.157 0.000 1.140 147 G CA 1.023 46.083 45.100 -0.068 0.000 0.775 147 G HN 0.481 nan 8.290 nan 0.000 0.545 148 I N 1.263 121.687 120.570 -0.244 0.000 2.286 148 I HA -0.070 4.109 4.170 0.014 0.000 0.245 148 I C 3.227 179.178 176.117 -0.277 0.000 1.104 148 I CA 0.863 61.941 61.300 -0.370 0.000 1.397 148 I CB -0.111 37.542 38.000 -0.579 0.000 1.072 148 I HN 0.208 nan 8.210 nan 0.000 0.417 149 A N 0.768 123.481 122.820 -0.178 0.000 1.908 149 A HA -0.222 4.107 4.320 0.014 0.000 0.218 149 A C 2.372 179.932 177.584 -0.039 0.000 1.181 149 A CA 1.575 53.555 52.037 -0.094 0.000 0.627 149 A CB -0.911 18.042 19.000 -0.079 0.000 0.818 149 A HN 0.462 nan 8.150 nan 0.000 0.445 150 L N -0.706 120.505 121.223 -0.019 0.000 2.042 150 L HA -0.174 4.174 4.340 0.014 0.000 0.210 150 L C 2.778 179.644 176.870 -0.006 0.000 1.076 150 L CA 1.679 56.531 54.840 0.020 0.000 0.749 150 L CB -0.344 41.732 42.059 0.028 0.000 0.893 150 L HN 0.385 nan 8.230 nan 0.000 0.432 151 A N -1.051 121.716 122.820 -0.090 0.000 1.898 151 A HA -0.227 4.101 4.320 0.014 0.000 0.216 151 A C 2.338 179.905 177.584 -0.028 0.000 1.181 151 A CA 1.638 53.613 52.037 -0.103 0.000 0.620 151 A CB -1.359 17.523 19.000 -0.196 0.000 0.819 151 A HN 0.662 nan 8.150 nan 0.000 0.442 152 C N -0.558 118.698 119.300 -0.074 0.000 2.413 152 C HA -0.120 4.349 4.460 0.014 0.000 0.276 152 C C 2.718 177.733 174.990 0.042 0.000 1.236 152 C CA 1.471 60.482 59.018 -0.011 0.000 1.735 152 C CB -0.978 26.757 27.740 -0.007 0.000 2.031 152 C HN 0.725 nan 8.230 nan 0.000 0.474 153 K N -0.613 119.814 120.400 0.046 0.000 2.057 153 K HA -0.204 4.124 4.320 0.014 0.000 0.207 153 K C 2.067 178.710 176.600 0.072 0.000 1.049 153 K CA 1.587 57.906 56.287 0.053 0.000 0.931 153 K CB -0.449 32.084 32.500 0.055 0.000 0.714 153 K HN 0.594 nan 8.250 nan 0.000 0.440 154 Y N 1.736 122.007 120.300 -0.048 0.000 2.207 154 Y HA -0.191 4.367 4.550 0.015 0.000 0.287 154 Y C 1.671 177.549 175.900 -0.037 0.000 1.156 154 Y CA 1.832 59.900 58.100 -0.055 0.000 1.182 154 Y CB 0.024 38.442 38.460 -0.071 0.000 0.979 154 Y HN 0.214 nan 8.280 nan 0.000 0.521 155 N N -0.495 118.318 118.700 0.187 0.000 2.412 155 N HA 0.061 4.809 4.740 0.014 0.000 0.184 155 N C 1.222 176.767 175.510 0.059 0.000 1.101 155 N CA 1.059 54.185 53.050 0.127 0.000 0.881 155 N CB 0.047 38.602 38.487 0.113 0.000 0.969 155 N HN 0.443 nan 8.380 nan 0.000 0.459 156 G N 1.306 110.130 108.800 0.040 0.000 2.198 156 G HA2 -0.314 3.654 3.960 0.014 0.000 0.260 156 G HA3 -0.314 3.654 3.960 0.014 0.000 0.260 156 G C 0.673 175.589 174.900 0.027 0.000 1.025 156 G CA 0.405 45.515 45.100 0.017 0.000 0.769 156 G HN 0.369 nan 8.290 nan 0.000 0.507 157 K N -0.121 120.306 120.400 0.045 0.000 2.373 157 K HA 0.215 4.544 4.320 0.014 0.000 0.202 157 K C 0.904 177.533 176.600 0.047 0.000 1.025 157 K CA 0.151 56.466 56.287 0.048 0.000 1.115 157 K CB 0.442 32.981 32.500 0.065 0.000 0.858 157 K HN 0.245 nan 8.250 nan 0.000 0.525 158 D N 0.816 121.242 120.400 0.043 0.000 3.077 158 D HA -0.156 4.492 4.640 0.014 0.000 0.212 158 D C -0.521 175.812 176.300 0.055 0.000 1.125 158 D CA 1.092 55.115 54.000 0.038 0.000 0.970 158 D CB -1.061 39.755 40.800 0.026 0.000 1.110 158 D HN 0.419 nan 8.370 nan 0.000 0.419 159 E N -0.088 120.163 120.200 0.085 0.000 2.374 159 E HA 0.429 4.788 4.350 0.014 0.000 0.260 159 E C 0.698 177.373 176.600 0.124 0.000 1.101 159 E CA -0.575 55.900 56.400 0.125 0.000 0.907 159 E CB 1.625 31.458 29.700 0.222 0.000 1.014 159 E HN 0.172 nan 8.360 nan 0.000 0.427 160 V N -1.743 118.256 119.914 0.141 0.000 3.126 160 V HA 0.623 4.752 4.120 0.014 0.000 0.314 160 V C -0.891 175.292 176.094 0.148 0.000 1.138 160 V CA -1.012 61.352 62.300 0.106 0.000 1.034 160 V CB 1.839 33.703 31.823 0.068 0.000 1.075 160 V HN 0.835 nan 8.190 nan 0.000 0.442 161 C N 3.322 122.661 119.300 0.065 0.000 2.369 161 C HA 0.793 5.261 4.460 0.014 0.000 0.322 161 C C -0.640 174.345 174.990 -0.010 0.000 1.258 161 C CA -0.431 58.619 59.018 0.055 0.000 1.487 161 C CB 0.123 27.837 27.740 -0.043 0.000 2.165 161 C HN 0.863 nan 8.230 nan 0.000 0.483 162 L N 5.472 126.708 121.223 0.022 0.000 2.265 162 L HA 0.436 4.785 4.340 0.014 0.000 0.288 162 L C 0.672 177.514 176.870 -0.047 0.000 1.058 162 L CA 0.753 55.584 54.840 -0.014 0.000 0.809 162 L CB 1.289 43.358 42.059 0.015 0.000 1.179 162 L HN 0.687 nan 8.230 nan 0.000 0.429 163 T N 4.862 119.373 114.554 -0.072 0.000 2.893 163 T HA 0.574 4.933 4.350 0.014 0.000 0.324 163 T C -0.176 174.548 174.700 0.039 0.000 1.082 163 T CA -0.425 61.649 62.100 -0.043 0.000 0.983 163 T CB 0.341 69.147 68.868 -0.104 0.000 1.005 163 T HN 0.084 nan 8.240 nan 0.000 0.475 164 L N 4.351 125.540 121.223 -0.056 0.000 2.325 164 L HA 0.665 5.014 4.340 0.014 0.000 0.279 164 L C -0.398 176.457 176.870 -0.025 0.000 1.054 164 L CA -0.694 54.070 54.840 -0.127 0.000 0.804 164 L CB 0.490 42.380 42.059 -0.282 0.000 1.200 164 L HN 0.653 nan 8.230 nan 0.000 0.436 165 Y N -0.213 120.031 120.300 -0.094 0.000 2.571 165 Y HA 0.860 5.418 4.550 0.014 0.000 0.341 165 Y C 0.106 175.933 175.900 -0.121 0.000 1.076 165 Y CA -1.479 56.554 58.100 -0.112 0.000 1.029 165 Y CB 0.809 39.226 38.460 -0.072 0.000 1.308 165 Y HN 0.611 nan 8.280 nan 0.000 0.461 166 G N 0.628 109.414 108.800 -0.023 0.000 2.580 166 G HA2 0.200 4.169 3.960 0.014 0.000 0.278 166 G HA3 0.200 4.169 3.960 0.014 0.000 0.278 166 G C 0.323 175.180 174.900 -0.071 0.000 1.212 166 G CA -0.125 44.916 45.100 -0.098 0.000 0.939 166 G HN 0.918 nan 8.290 nan 0.000 0.513 167 D N -0.263 119.993 120.400 -0.240 0.000 2.123 167 D HA -0.144 4.505 4.640 0.014 0.000 0.196 167 D C 2.232 178.490 176.300 -0.070 0.000 0.992 167 D CA 1.419 55.154 54.000 -0.442 0.000 0.833 167 D CB -0.772 39.664 40.800 -0.607 0.000 0.954 167 D HN 0.485 nan 8.370 nan 0.000 0.455 168 G N 1.284 110.080 108.800 -0.006 0.000 2.440 168 G HA2 -0.201 3.767 3.960 0.014 0.000 0.218 168 G HA3 -0.201 3.767 3.960 0.014 0.000 0.218 168 G C 1.882 176.833 174.900 0.085 0.000 1.154 168 G CA 1.642 46.774 45.100 0.054 0.000 0.767 168 G HN 0.510 nan 8.290 nan 0.000 0.552 169 A N 0.958 123.836 122.820 0.097 0.000 2.070 169 A HA 0.332 4.660 4.320 0.014 0.000 0.220 169 A C 2.710 180.326 177.584 0.053 0.000 1.159 169 A CA 1.876 53.964 52.037 0.084 0.000 0.656 169 A CB -0.535 18.536 19.000 0.118 0.000 0.800 169 A HN 0.809 nan 8.150 nan 0.000 0.453 170 A N 0.430 123.353 122.820 0.172 0.000 2.076 170 A HA -0.149 4.179 4.320 0.014 0.000 0.220 170 A C 1.498 179.199 177.584 0.194 0.000 1.160 170 A CA 1.443 53.595 52.037 0.191 0.000 0.653 170 A CB -0.429 18.897 19.000 0.544 0.000 0.801 170 A HN 0.562 nan 8.150 nan 0.000 0.455 171 N N 0.424 119.242 118.700 0.197 0.000 2.314 171 N HA 0.021 4.769 4.740 0.014 0.000 0.200 171 N C -0.231 175.362 175.510 0.140 0.000 1.135 171 N CA 0.139 53.311 53.050 0.202 0.000 0.835 171 N CB 0.187 38.745 38.487 0.120 0.000 0.989 171 N HN 0.503 nan 8.380 nan 0.000 0.478 172 Q N 0.068 119.916 119.800 0.079 0.000 2.296 172 Q HA 0.148 4.497 4.340 0.014 0.000 0.262 172 Q C 1.288 177.339 176.000 0.086 0.000 0.981 172 Q CA -0.119 55.700 55.803 0.028 0.000 0.905 172 Q CB 1.249 29.955 28.738 -0.053 0.000 1.186 172 Q HN 0.251 nan 8.270 nan 0.000 0.399 173 G N 3.038 111.880 108.800 0.070 0.000 2.469 173 G HA2 -0.335 3.634 3.960 0.014 0.000 0.220 173 G HA3 -0.335 3.634 3.960 0.014 0.000 0.220 173 G C 1.169 176.099 174.900 0.049 0.000 1.136 173 G CA 1.083 46.241 45.100 0.096 0.000 0.759 173 G HN 0.756 nan 8.290 nan 0.000 0.562 174 Q N -0.061 119.714 119.800 -0.041 0.000 2.291 174 Q HA 0.049 4.397 4.340 0.014 0.000 0.205 174 Q C 2.374 178.242 176.000 -0.220 0.000 0.970 174 Q CA 0.855 56.603 55.803 -0.092 0.000 0.876 174 Q CB -0.404 28.290 28.738 -0.072 0.000 0.935 174 Q HN 0.519 nan 8.270 nan 0.000 0.455 175 I N 0.216 120.558 120.570 -0.380 0.000 2.226 175 I HA -0.227 3.952 4.170 0.014 0.000 0.245 175 I C 1.722 177.076 176.117 -1.272 0.000 1.100 175 I CA 1.286 62.074 61.300 -0.854 0.000 1.374 175 I CB -0.335 36.991 38.000 -1.124 0.000 1.057 175 I HN 0.121 nan 8.210 nan 0.000 0.413 176 F N 1.224 120.780 119.950 -0.657 0.000 2.186 176 F HA -0.136 4.400 4.527 0.014 0.000 0.299 176 F C 2.519 178.198 175.800 -0.200 0.000 1.090 176 F CA 1.128 58.887 58.000 -0.403 0.000 1.307 176 F CB -0.555 38.350 39.000 -0.158 0.000 1.019 176 F HN 0.056 nan 8.300 nan 0.000 0.489 177 E N 0.298 120.472 120.200 -0.044 0.000 2.077 177 E HA -0.187 4.172 4.350 0.014 0.000 0.193 177 E C 2.445 179.009 176.600 -0.059 0.000 0.989 177 E CA 1.066 57.450 56.400 -0.027 0.000 0.800 177 E CB -0.369 29.315 29.700 -0.028 0.000 0.746 177 E HN 0.384 nan 8.360 nan 0.000 0.452 178 A N 0.806 123.548 122.820 -0.130 0.000 1.930 178 A HA -0.171 4.158 4.320 0.014 0.000 0.217 178 A C 1.811 179.446 177.584 0.085 0.000 1.175 178 A CA 1.036 53.068 52.037 -0.009 0.000 0.627 178 A CB -0.631 18.406 19.000 0.062 0.000 0.815 178 A HN 0.204 nan 8.150 nan 0.000 0.443 179 Y N 0.320 120.470 120.300 -0.251 0.000 2.128 179 Y HA -0.238 4.321 4.550 0.015 0.000 0.284 179 Y C 2.413 178.393 175.900 0.132 0.000 1.154 179 Y CA 1.240 59.165 58.100 -0.291 0.000 1.149 179 Y CB -1.210 36.976 38.460 -0.458 0.000 0.976 179 Y HN 0.526 nan 8.280 nan 0.000 0.505 180 N N -0.180 118.724 118.700 0.340 0.000 2.120 180 N HA -0.172 4.577 4.740 0.014 0.000 0.188 180 N C 1.708 177.175 175.510 -0.072 0.000 1.024 180 N CA 1.554 54.736 53.050 0.219 0.000 0.852 180 N CB -0.297 38.242 38.487 0.085 0.000 1.003 180 N HN 0.287 nan 8.380 nan 0.000 0.424 181 M N -0.593 118.893 119.600 -0.190 0.000 2.200 181 M HA 0.026 4.515 4.480 0.014 0.000 0.265 181 M C 2.128 178.205 176.300 -0.371 0.000 1.066 181 M CA 1.257 56.181 55.300 -0.627 0.000 1.127 181 M CB -0.156 31.993 32.600 -0.750 0.000 1.379 181 M HN 0.295 nan 8.290 nan 0.000 0.420 182 A N 0.385 123.237 122.820 0.054 0.000 1.902 182 A HA -0.062 4.267 4.320 0.014 0.000 0.217 182 A C 2.319 180.038 177.584 0.224 0.000 1.181 182 A CA 1.938 54.124 52.037 0.249 0.000 0.623 182 A CB -0.847 18.453 19.000 0.500 0.000 0.818 182 A HN 0.487 nan 8.150 nan 0.000 0.443 183 A N -0.710 122.242 122.820 0.220 0.000 1.897 183 A HA 0.062 4.390 4.320 0.014 0.000 0.215 183 A C 2.104 179.729 177.584 0.068 0.000 1.181 183 A CA 1.528 53.693 52.037 0.213 0.000 0.620 183 A CB -0.602 18.620 19.000 0.370 0.000 0.821 183 A HN 0.605 nan 8.150 nan 0.000 0.443 184 L N -1.489 119.680 121.223 -0.090 0.000 2.042 184 L HA -0.117 4.231 4.340 0.014 0.000 0.210 184 L C 1.616 178.493 176.870 0.011 0.000 1.076 184 L CA 1.663 56.391 54.840 -0.186 0.000 0.749 184 L CB -0.393 41.378 42.059 -0.479 0.000 0.893 184 L HN 0.622 nan 8.230 nan 0.000 0.432 185 W N 0.139 121.481 121.300 0.070 0.000 3.239 185 W HA 0.259 4.927 4.660 0.014 0.000 0.348 185 W C 0.505 177.060 176.519 0.059 0.000 1.183 185 W CA -0.579 56.800 57.345 0.056 0.000 1.819 185 W CB -0.802 28.693 29.460 0.058 0.000 1.091 185 W HN 0.115 nan 8.180 nan 0.000 0.629 186 K N 0.769 121.311 120.400 0.237 0.000 3.278 186 K HA -0.219 4.110 4.320 0.014 0.000 0.270 186 K C 0.059 176.762 176.600 0.171 0.000 0.955 186 K CA 0.320 56.712 56.287 0.176 0.000 0.723 186 K CB -2.031 30.540 32.500 0.118 0.000 1.382 186 K HN 0.169 nan 8.250 nan 0.000 0.461 187 L N 1.411 122.758 121.223 0.206 0.000 2.426 187 L HA 0.130 4.479 4.340 0.014 0.000 0.271 187 L C -1.192 175.738 176.870 0.101 0.000 1.169 187 L CA -1.785 53.148 54.840 0.156 0.000 0.836 187 L CB 0.094 42.257 42.059 0.173 0.000 1.112 187 L HN -0.006 nan 8.230 nan 0.000 0.465 188 P HA 0.040 nan 4.420 nan 0.000 0.226 188 P C -0.590 176.706 177.300 -0.005 0.000 1.783 188 P CA -0.130 62.996 63.100 0.043 0.000 0.980 188 P CB -0.097 31.626 31.700 0.040 0.000 1.967 189 C N 4.073 123.342 119.300 -0.052 0.000 2.293 189 C HA 0.473 4.941 4.460 0.014 0.000 0.323 189 C C 0.292 175.140 174.990 -0.236 0.000 1.240 189 C CA -0.969 57.905 59.018 -0.240 0.000 1.497 189 C CB -0.845 26.611 27.740 -0.473 0.000 2.171 189 C HN 0.326 nan 8.230 nan 0.000 0.465 190 I N 7.013 127.493 120.570 -0.150 0.000 2.291 190 I HA 0.242 4.421 4.170 0.014 0.000 0.292 190 I C -0.377 175.695 176.117 -0.075 0.000 1.064 190 I CA 0.066 61.340 61.300 -0.044 0.000 1.269 190 I CB 0.125 38.135 38.000 0.016 0.000 1.418 190 I HN 0.495 nan 8.210 nan 0.000 0.485 191 F N 7.103 127.121 119.950 0.115 0.000 2.467 191 F HA 0.352 4.888 4.527 0.014 0.000 0.362 191 F C 0.489 176.347 175.800 0.096 0.000 1.090 191 F CA -0.021 58.094 58.000 0.191 0.000 1.202 191 F CB 0.406 39.602 39.000 0.326 0.000 1.113 191 F HN 0.253 nan 8.300 nan 0.000 0.541 192 I N 3.909 124.561 120.570 0.135 0.000 2.410 192 I HA 0.205 4.384 4.170 0.014 0.000 0.286 192 I C -0.904 174.859 176.117 -0.590 0.000 1.009 192 I CA -0.584 60.639 61.300 -0.129 0.000 1.111 192 I CB 1.658 39.603 38.000 -0.093 0.000 1.262 192 I HN 0.521 nan 8.210 nan 0.000 0.443 193 C N 6.725 125.673 119.300 -0.586 0.000 2.246 193 C HA 0.296 4.765 4.460 0.014 0.000 0.329 193 C C 0.490 175.236 174.990 -0.407 0.000 1.221 193 C CA -0.366 58.174 59.018 -0.796 0.000 1.697 193 C CB -0.569 26.909 27.740 -0.437 0.000 2.312 193 C HN 0.719 nan 8.230 nan 0.000 0.509 194 E N 4.227 124.203 120.200 -0.375 0.000 1.996 194 E HA 0.068 4.427 4.350 0.014 0.000 0.280 194 E C -0.291 176.167 176.600 -0.236 0.000 1.092 194 E CA 0.044 56.313 56.400 -0.219 0.000 0.862 194 E CB 0.360 29.972 29.700 -0.146 0.000 1.066 194 E HN 0.602 nan 8.360 nan 0.000 0.396 195 N N 3.400 121.966 118.700 -0.223 0.000 2.558 195 N HA 0.011 4.760 4.740 0.014 0.000 0.233 195 N C -0.309 175.113 175.510 -0.146 0.000 1.038 195 N CA -0.478 52.414 53.050 -0.263 0.000 0.934 195 N CB 0.281 38.611 38.487 -0.263 0.000 1.175 195 N HN 0.294 nan 8.380 nan 0.000 0.512 196 N N 2.925 121.543 118.700 -0.136 0.000 2.251 196 N HA 0.144 4.892 4.740 0.014 0.000 0.217 196 N C -0.022 175.400 175.510 -0.147 0.000 1.124 196 N CA -0.245 52.743 53.050 -0.103 0.000 0.843 196 N CB 0.087 38.512 38.487 -0.104 0.000 1.024 196 N HN 0.583 nan 8.380 nan 0.000 0.501 197 R N -2.516 117.856 120.500 -0.213 0.000 3.653 197 R HA -0.197 4.151 4.340 0.014 0.000 0.485 197 R C -1.116 174.729 176.300 -0.758 0.000 0.840 197 R CA 1.271 57.109 56.100 -0.437 0.000 1.409 197 R CB -1.819 28.186 30.300 -0.492 0.000 2.089 197 R HN 0.351 nan 8.270 nan 0.000 0.482 198 Y N -0.631 119.648 120.300 -0.035 0.000 2.470 198 Y HA 0.548 5.106 4.550 0.014 0.000 0.341 198 Y C 0.580 176.438 175.900 -0.069 0.000 1.021 198 Y CA -0.592 57.480 58.100 -0.048 0.000 1.025 198 Y CB 2.268 40.712 38.460 -0.027 0.000 1.266 198 Y HN 0.090 nan 8.280 nan 0.000 0.448 199 G N 3.293 112.119 108.800 0.043 0.000 2.603 199 G HA2 0.494 4.463 3.960 0.014 0.000 0.324 199 G HA3 0.494 4.463 3.960 0.014 0.000 0.324 199 G C 0.175 174.991 174.900 -0.140 0.000 1.178 199 G CA -0.180 44.912 45.100 -0.013 0.000 1.023 199 G HN 0.882 nan 8.290 nan 0.000 0.482 200 M N 1.878 121.326 119.600 -0.254 0.000 7.319 200 M HA -0.258 4.231 4.480 0.014 0.000 0.285 200 M C 1.593 177.582 176.300 -0.518 0.000 0.480 200 M CA 2.659 57.624 55.300 -0.559 0.000 1.311 200 M CB -0.978 31.229 32.600 -0.654 0.000 0.421 200 M HN 0.682 nan 8.290 nan 0.000 0.454 201 G N 0.074 108.527 108.800 -0.578 0.000 3.393 201 G HA2 0.379 4.348 3.960 0.014 0.000 0.255 201 G HA3 0.379 4.348 3.960 0.014 0.000 0.255 201 G C -0.338 174.242 174.900 -0.534 0.000 1.097 201 G CA 0.644 45.121 45.100 -1.038 0.000 0.780 201 G HN 0.547 nan 8.290 nan 0.000 0.540 202 T N 1.856 116.273 114.554 -0.227 0.000 2.801 202 T HA 0.444 4.803 4.350 0.014 0.000 0.306 202 T C 0.648 175.395 174.700 0.078 0.000 1.020 202 T CA -0.396 61.682 62.100 -0.036 0.000 0.948 202 T CB 1.262 70.109 68.868 -0.035 0.000 0.962 202 T HN 0.329 nan 8.240 nan 0.000 0.465 203 S N 2.320 118.128 115.700 0.179 0.000 2.560 203 S HA 0.007 4.486 4.470 0.014 0.000 0.276 203 S C 2.001 176.604 174.600 0.005 0.000 1.350 203 S CA -0.264 57.972 58.200 0.060 0.000 1.024 203 S CB 0.309 63.570 63.200 0.102 0.000 0.864 203 S HN 0.678 nan 8.310 nan 0.000 0.536 204 V N -0.225 119.660 119.914 -0.048 0.000 2.490 204 V HA -0.162 3.966 4.120 0.014 0.000 0.250 204 V C 2.375 178.514 176.094 0.074 0.000 1.061 204 V CA 1.732 64.082 62.300 0.082 0.000 1.064 204 V CB -1.322 30.602 31.823 0.168 0.000 0.670 204 V HN 0.938 nan 8.190 nan 0.000 0.461 205 E N 1.360 121.582 120.200 0.036 0.000 2.208 205 E HA -0.161 4.198 4.350 0.014 0.000 0.193 205 E C 2.137 178.755 176.600 0.029 0.000 0.988 205 E CA 0.951 57.368 56.400 0.028 0.000 0.828 205 E CB -0.492 29.223 29.700 0.025 0.000 0.763 205 E HN 0.642 nan 8.360 nan 0.000 0.478 206 R N 0.410 120.934 120.500 0.040 0.000 2.240 206 R HA 0.216 4.564 4.340 0.014 0.000 0.203 206 R C 1.840 178.158 176.300 0.030 0.000 1.011 206 R CA 0.839 56.960 56.100 0.036 0.000 1.007 206 R CB 0.125 30.453 30.300 0.046 0.000 0.911 206 R HN 0.216 nan 8.270 nan 0.000 0.468 207 A N 0.676 123.522 122.820 0.043 0.000 2.108 207 A HA 0.405 4.734 4.320 0.014 0.000 0.206 207 A C 0.767 178.381 177.584 0.049 0.000 1.212 207 A CA 0.277 52.342 52.037 0.047 0.000 0.843 207 A CB 0.573 19.612 19.000 0.065 0.000 0.902 207 A HN 0.185 nan 8.150 nan 0.000 0.477 208 A N -0.550 122.299 122.820 0.048 0.000 2.319 208 A HA 0.666 4.994 4.320 0.014 0.000 0.310 208 A C 1.014 178.572 177.584 -0.044 0.000 1.152 208 A CA 0.149 52.191 52.037 0.009 0.000 0.783 208 A CB 0.894 19.889 19.000 -0.009 0.000 1.184 208 A HN 0.976 nan 8.150 nan 0.000 0.474 209 A N 1.861 124.647 122.820 -0.056 0.000 1.978 209 A HA 0.121 4.450 4.320 0.014 0.000 0.220 209 A C 1.408 178.937 177.584 -0.092 0.000 1.170 209 A CA 2.016 54.014 52.037 -0.065 0.000 0.636 209 A CB -0.204 18.756 19.000 -0.067 0.000 0.810 209 A HN 1.476 nan 8.150 nan 0.000 0.448 210 S N -0.879 114.737 115.700 -0.140 0.000 2.552 210 S HA 0.400 4.878 4.470 0.014 0.000 0.314 210 S C 0.454 174.859 174.600 -0.325 0.000 1.099 210 S CA 0.141 58.226 58.200 -0.191 0.000 1.070 210 S CB 1.202 64.285 63.200 -0.195 0.000 0.998 210 S HN 0.517 nan 8.310 nan 0.000 0.474 211 T N 0.486 114.868 114.554 -0.286 0.000 3.244 211 T HA 0.280 4.638 4.350 0.014 0.000 0.254 211 T C -0.425 174.043 174.700 -0.387 0.000 1.024 211 T CA -0.371 61.475 62.100 -0.422 0.000 0.920 211 T CB -0.364 68.453 68.868 -0.085 0.000 1.042 211 T HN 0.462 nan 8.240 nan 0.000 0.572 212 D N 1.560 121.747 120.400 -0.356 0.000 2.564 212 D HA 0.244 4.892 4.640 0.014 0.000 0.226 212 D C 0.198 176.343 176.300 -0.259 0.000 1.149 212 D CA -0.466 53.422 54.000 -0.186 0.000 0.994 212 D CB 0.232 40.857 40.800 -0.292 0.000 1.029 212 D HN 0.324 nan 8.370 nan 0.000 0.517 213 Y N 0.327 120.670 120.300 0.072 0.000 2.224 213 Y HA -0.284 4.275 4.550 0.014 0.000 0.289 213 Y C 2.236 178.166 175.900 0.050 0.000 1.146 213 Y CA 0.962 59.104 58.100 0.071 0.000 1.182 213 Y CB -0.625 37.896 38.460 0.101 0.000 0.983 213 Y HN 0.451 nan 8.280 nan 0.000 0.524 214 Y N -0.042 120.293 120.300 0.059 0.000 2.465 214 Y HA -0.087 4.471 4.550 0.014 0.000 0.289 214 Y C 1.350 177.158 175.900 -0.154 0.000 1.150 214 Y CA 0.670 58.757 58.100 -0.022 0.000 1.293 214 Y CB -0.836 37.619 38.460 -0.008 0.000 0.977 214 Y HN -0.048 nan 8.280 nan 0.000 0.556 215 K N 0.091 120.063 120.400 -0.714 0.000 2.374 215 K HA 0.163 4.491 4.320 0.014 0.000 0.196 215 K C 1.602 177.837 176.600 -0.608 0.000 1.023 215 K CA -0.140 55.565 56.287 -0.969 0.000 1.103 215 K CB 0.229 32.048 32.500 -1.135 0.000 0.848 215 K HN 0.213 nan 8.250 nan 0.000 0.528 216 R N 0.160 120.449 120.500 -0.351 0.000 2.193 216 R HA -0.000 4.349 4.340 0.014 0.000 0.213 216 R C 2.068 178.205 176.300 -0.272 0.000 1.055 216 R CA 0.848 56.859 56.100 -0.147 0.000 0.995 216 R CB -0.404 29.946 30.300 0.082 0.000 0.893 216 R HN 0.230 nan 8.270 nan 0.000 0.459 217 G N 1.224 109.600 108.800 -0.708 0.000 2.498 217 G HA2 -0.313 3.655 3.960 0.014 0.000 0.219 217 G HA3 -0.313 3.655 3.960 0.014 0.000 0.219 217 G C 0.492 174.820 174.900 -0.953 0.000 1.119 217 G CA 1.113 45.440 45.100 -1.289 0.000 0.766 217 G HN 0.360 nan 8.290 nan 0.000 0.552 218 D N 0.051 120.148 120.400 -0.505 0.000 4.516 218 D HA -0.313 4.336 4.640 0.014 0.000 0.194 218 D C 1.513 177.719 176.300 -0.156 0.000 0.740 218 D CA 2.438 56.278 54.000 -0.266 0.000 1.703 218 D CB -1.750 38.935 40.800 -0.192 0.000 1.032 218 D HN 0.593 nan 8.370 nan 0.000 0.438 219 F N 0.600 120.563 119.950 0.022 0.000 2.558 219 F HA 0.385 4.921 4.527 0.014 0.000 0.298 219 F C 1.287 177.082 175.800 -0.007 0.000 1.119 219 F CA -0.168 57.837 58.000 0.009 0.000 1.451 219 F CB -0.466 38.535 39.000 0.003 0.000 1.091 219 F HN 0.051 nan 8.300 nan 0.000 0.563 220 I N 3.317 123.657 120.570 -0.382 0.000 2.416 220 I HA 0.206 4.384 4.170 0.014 0.000 0.288 220 I C -2.054 174.021 176.117 -0.072 0.000 1.051 220 I CA -2.041 59.160 61.300 -0.165 0.000 1.375 220 I CB 0.567 38.373 38.000 -0.323 0.000 1.407 220 I HN -0.185 nan 8.210 nan 0.000 0.516 221 P HA 0.191 nan 4.420 nan 0.000 0.271 221 P C -0.215 177.107 177.300 0.036 0.000 1.233 221 P CA -0.179 62.913 63.100 -0.014 0.000 0.789 221 P CB 0.646 32.312 31.700 -0.058 0.000 0.951 222 G N 0.192 109.072 108.800 0.133 0.000 2.698 222 G HA2 0.655 4.624 3.960 0.014 0.000 0.293 222 G HA3 0.655 4.624 3.960 0.014 0.000 0.293 222 G C -1.757 173.290 174.900 0.246 0.000 1.437 222 G CA -0.822 44.388 45.100 0.183 0.000 0.852 222 G HN 0.572 nan 8.290 nan 0.000 0.499 223 L N -1.443 119.871 121.223 0.153 0.000 2.388 223 L HA 0.887 5.236 4.340 0.014 0.000 0.264 223 L C -0.521 176.253 176.870 -0.160 0.000 0.998 223 L CA -1.296 53.541 54.840 -0.005 0.000 0.817 223 L CB 2.601 44.619 42.059 -0.068 0.000 1.338 223 L HN 0.565 nan 8.230 nan 0.000 0.414 224 R N 1.798 122.016 120.500 -0.471 0.000 2.387 224 R HA 0.785 5.134 4.340 0.014 0.000 0.314 224 R C -1.590 174.546 176.300 -0.272 0.000 0.958 224 R CA -0.464 55.351 56.100 -0.475 0.000 0.846 224 R CB 1.946 31.700 30.300 -0.911 0.000 1.147 224 R HN 0.673 nan 8.270 nan 0.000 0.447 225 V N 2.845 122.660 119.914 -0.164 0.000 2.769 225 V HA 0.168 4.296 4.120 0.014 0.000 0.312 225 V C -0.463 175.579 176.094 -0.086 0.000 1.061 225 V CA -0.949 61.282 62.300 -0.115 0.000 0.931 225 V CB 1.870 33.644 31.823 -0.081 0.000 1.010 225 V HN 0.734 nan 8.190 nan 0.000 0.433 226 D N 2.959 123.315 120.400 -0.073 0.000 2.367 226 D HA 0.175 4.824 4.640 0.014 0.000 0.255 226 D C 1.098 177.369 176.300 -0.047 0.000 1.300 226 D CA 0.238 54.207 54.000 -0.052 0.000 0.959 226 D CB 1.107 41.880 40.800 -0.045 0.000 1.064 226 D HN 0.732 nan 8.370 nan 0.000 0.509 227 G N 3.366 112.141 108.800 -0.041 0.000 3.262 227 G HA2 -0.042 3.927 3.960 0.014 0.000 0.228 227 G HA3 -0.042 3.927 3.960 0.014 0.000 0.228 227 G C 1.007 175.882 174.900 -0.043 0.000 1.197 227 G CA -0.114 44.960 45.100 -0.044 0.000 0.819 227 G HN 0.424 nan 8.290 nan 0.000 0.531 228 M N 0.180 119.759 119.600 -0.034 0.000 2.382 228 M HA 0.216 4.705 4.480 0.014 0.000 0.247 228 M C -0.258 176.017 176.300 -0.041 0.000 1.104 228 M CA 0.071 55.354 55.300 -0.030 0.000 1.030 228 M CB 0.457 33.052 32.600 -0.008 0.000 1.424 228 M HN 0.068 nan 8.290 nan 0.000 0.486 229 D N 1.444 121.813 120.400 -0.051 0.000 2.453 229 D HA 0.143 4.792 4.640 0.014 0.000 0.238 229 D C 0.800 177.052 176.300 -0.080 0.000 1.088 229 D CA -0.174 53.790 54.000 -0.060 0.000 0.854 229 D CB 1.327 42.097 40.800 -0.049 0.000 1.076 229 D HN -0.017 nan 8.370 nan 0.000 0.533 230 I N 4.221 124.731 120.570 -0.100 0.000 2.454 230 I HA -0.189 3.990 4.170 0.014 0.000 0.254 230 I C 1.424 177.444 176.117 -0.161 0.000 1.156 230 I CA 0.950 62.161 61.300 -0.148 0.000 1.433 230 I CB 0.145 38.045 38.000 -0.168 0.000 1.082 230 I HN 0.530 nan 8.210 nan 0.000 0.432 231 L N -0.477 120.679 121.223 -0.111 0.000 2.131 231 L HA -0.189 4.159 4.340 0.014 0.000 0.206 231 L C 2.815 179.659 176.870 -0.043 0.000 1.087 231 L CA 0.820 55.620 54.840 -0.067 0.000 0.767 231 L CB -0.734 41.306 42.059 -0.031 0.000 0.917 231 L HN 0.265 nan 8.230 nan 0.000 0.441 232 C N -0.657 118.615 119.300 -0.046 0.000 2.432 232 C HA -0.126 4.342 4.460 0.014 0.000 0.277 232 C C 2.840 177.803 174.990 -0.046 0.000 1.249 232 C CA 0.418 59.412 59.018 -0.041 0.000 1.725 232 C CB -0.542 27.170 27.740 -0.047 0.000 2.028 232 C HN 0.320 nan 8.230 nan 0.000 0.477 233 V N 1.089 120.967 119.914 -0.060 0.000 2.287 233 V HA -0.255 3.874 4.120 0.014 0.000 0.248 233 V C 2.668 178.734 176.094 -0.047 0.000 1.053 233 V CA 2.301 64.567 62.300 -0.055 0.000 1.027 233 V CB -0.805 30.975 31.823 -0.072 0.000 0.646 233 V HN 0.519 nan 8.190 nan 0.000 0.447 234 R N -0.143 120.308 120.500 -0.081 0.000 2.080 234 R HA -0.214 4.135 4.340 0.014 0.000 0.236 234 R C 2.382 178.684 176.300 0.002 0.000 1.137 234 R CA 1.896 57.956 56.100 -0.067 0.000 0.943 234 R CB -0.268 29.957 30.300 -0.126 0.000 0.846 234 R HN 0.413 nan 8.270 nan 0.000 0.431 235 E N 0.339 120.546 120.200 0.012 0.000 2.085 235 E HA -0.162 4.197 4.350 0.014 0.000 0.194 235 E C 1.787 178.434 176.600 0.079 0.000 0.994 235 E CA 1.522 57.950 56.400 0.047 0.000 0.801 235 E CB -0.359 29.358 29.700 0.028 0.000 0.743 235 E HN 0.491 nan 8.360 nan 0.000 0.453 236 A N 0.122 122.968 122.820 0.043 0.000 1.898 236 A HA -0.143 4.186 4.320 0.014 0.000 0.216 236 A C 2.448 180.119 177.584 0.146 0.000 1.181 236 A CA 2.077 54.155 52.037 0.068 0.000 0.620 236 A CB -0.878 18.122 19.000 -0.001 0.000 0.819 236 A HN 0.288 nan 8.150 nan 0.000 0.442 237 T N -0.144 114.463 114.554 0.088 0.000 2.708 237 T HA -0.166 4.192 4.350 0.014 0.000 0.266 237 T C 2.055 176.818 174.700 0.105 0.000 1.037 237 T CA 1.623 63.774 62.100 0.086 0.000 1.146 237 T CB -0.274 68.623 68.868 0.048 0.000 0.865 237 T HN 0.505 nan 8.240 nan 0.000 0.435 238 R N -0.015 120.548 120.500 0.106 0.000 2.096 238 R HA -0.098 4.251 4.340 0.014 0.000 0.240 238 R C 2.226 178.612 176.300 0.144 0.000 1.139 238 R CA 1.768 57.933 56.100 0.109 0.000 0.952 238 R CB -0.620 29.742 30.300 0.104 0.000 0.854 238 R HN 0.405 nan 8.270 nan 0.000 0.436 239 F N 1.201 121.178 119.950 0.045 0.000 2.075 239 F HA -0.197 4.339 4.527 0.014 0.000 0.297 239 F C 2.310 178.162 175.800 0.087 0.000 1.113 239 F CA 1.576 59.612 58.000 0.060 0.000 1.218 239 F CB -0.457 38.566 39.000 0.038 0.000 0.984 239 F HN 0.004 nan 8.300 nan 0.000 0.472 240 A N 0.643 123.577 122.820 0.191 0.000 1.883 240 A HA -0.127 4.202 4.320 0.014 0.000 0.217 240 A C 2.417 180.030 177.584 0.048 0.000 1.186 240 A CA 2.113 54.196 52.037 0.075 0.000 0.624 240 A CB -1.686 17.391 19.000 0.128 0.000 0.822 240 A HN 0.578 nan 8.150 nan 0.000 0.444 241 A N -0.251 122.603 122.820 0.056 0.000 1.902 241 A HA 0.132 4.460 4.320 0.014 0.000 0.217 241 A C 2.514 180.113 177.584 0.026 0.000 1.181 241 A CA 2.263 54.330 52.037 0.050 0.000 0.623 241 A CB -1.043 17.988 19.000 0.051 0.000 0.818 241 A HN 1.123 nan 8.150 nan 0.000 0.443 242 A N -1.732 121.083 122.820 -0.007 0.000 1.930 242 A HA -0.075 4.254 4.320 0.014 0.000 0.217 242 A C 2.108 179.651 177.584 -0.070 0.000 1.175 242 A CA 1.588 53.603 52.037 -0.038 0.000 0.627 242 A CB -0.776 18.197 19.000 -0.045 0.000 0.815 242 A HN 0.729 nan 8.150 nan 0.000 0.443 243 Y N 0.187 120.331 120.300 -0.261 0.000 2.128 243 Y HA -0.306 4.252 4.550 0.014 0.000 0.284 243 Y C 2.531 178.365 175.900 -0.110 0.000 1.154 243 Y CA 1.889 59.838 58.100 -0.251 0.000 1.149 243 Y CB -0.694 37.545 38.460 -0.368 0.000 0.976 243 Y HN 0.369 nan 8.280 nan 0.000 0.505 244 C N 0.537 119.915 119.300 0.129 0.000 2.435 244 C HA -0.079 4.390 4.460 0.014 0.000 0.279 244 C C 2.629 177.615 174.990 -0.006 0.000 1.321 244 C CA 0.935 59.998 59.018 0.074 0.000 1.752 244 C CB -1.177 26.630 27.740 0.112 0.000 1.959 244 C HN 0.513 nan 8.230 nan 0.000 0.500 245 R N 1.404 121.896 120.500 -0.013 0.000 2.148 245 R HA -0.090 4.259 4.340 0.014 0.000 0.223 245 R C 2.232 178.503 176.300 -0.048 0.000 1.088 245 R CA 1.630 57.719 56.100 -0.017 0.000 0.985 245 R CB -0.379 29.918 30.300 -0.005 0.000 0.880 245 R HN 0.673 nan 8.270 nan 0.000 0.451 246 S N -0.670 114.973 115.700 -0.096 0.000 2.607 246 S HA 0.049 4.528 4.470 0.014 0.000 0.224 246 S C 1.365 175.890 174.600 -0.124 0.000 0.969 246 S CA 0.608 58.738 58.200 -0.117 0.000 0.927 246 S CB 0.414 63.518 63.200 -0.159 0.000 0.772 246 S HN 0.502 nan 8.310 nan 0.000 0.533 247 G N 1.209 109.939 108.800 -0.116 0.000 2.157 247 G HA2 -0.253 3.715 3.960 0.014 0.000 0.239 247 G HA3 -0.253 3.715 3.960 0.014 0.000 0.239 247 G C 0.624 175.448 174.900 -0.126 0.000 0.982 247 G CA 0.319 45.366 45.100 -0.088 0.000 0.650 247 G HN 0.542 nan 8.290 nan 0.000 0.527 248 K N 0.382 120.618 120.400 -0.273 0.000 2.486 248 K HA 0.398 4.726 4.320 0.014 0.000 0.194 248 K C 1.705 178.244 176.600 -0.102 0.000 1.033 248 K CA 0.778 56.855 56.287 -0.351 0.000 1.004 248 K CB 0.024 31.949 32.500 -0.957 0.000 0.798 248 K HN 1.480 nan 8.250 nan 0.000 0.495 249 G N 1.555 110.360 108.800 0.007 0.000 2.548 249 G HA2 -0.189 3.780 3.960 0.014 0.000 0.208 249 G HA3 -0.189 3.780 3.960 0.014 0.000 0.208 249 G C -2.927 172.140 174.900 0.279 0.000 1.308 249 G CA -0.843 44.347 45.100 0.149 0.000 0.924 249 G HN -0.035 nan 8.290 nan 0.000 0.540 250 P HA 0.670 nan 4.420 nan 0.000 0.276 250 P C -0.448 177.030 177.300 0.297 0.000 1.261 250 P CA -0.266 63.019 63.100 0.308 0.000 0.800 250 P CB 1.699 33.647 31.700 0.414 0.000 1.066 251 I N -0.134 120.563 120.570 0.213 0.000 2.775 251 I HA 0.306 4.485 4.170 0.014 0.000 0.295 251 I C -1.694 174.515 176.117 0.153 0.000 1.287 251 I CA -1.187 60.137 61.300 0.041 0.000 1.029 251 I CB 1.885 39.738 38.000 -0.245 0.000 1.282 251 I HN 0.048 nan 8.210 nan 0.000 0.426 252 L N 6.859 128.144 121.223 0.102 0.000 2.295 252 L HA 0.564 4.912 4.340 0.014 0.000 0.285 252 L C -0.470 176.468 176.870 0.114 0.000 1.035 252 L CA -0.021 54.907 54.840 0.146 0.000 0.806 252 L CB 1.552 43.642 42.059 0.053 0.000 1.214 252 L HN 0.578 nan 8.230 nan 0.000 0.426 253 M N 3.471 123.132 119.600 0.103 0.000 2.181 253 M HA 0.356 4.845 4.480 0.014 0.000 0.323 253 M C -0.633 175.684 176.300 0.028 0.000 1.004 253 M CA -0.372 54.962 55.300 0.057 0.000 0.941 253 M CB 1.346 33.969 32.600 0.038 0.000 1.579 253 M HN 0.588 nan 8.290 nan 0.000 0.427 254 E N 5.817 126.039 120.200 0.036 0.000 2.146 254 E HA 0.385 4.743 4.350 0.014 0.000 0.282 254 E C -1.723 174.851 176.600 -0.043 0.000 0.989 254 E CA -0.483 55.925 56.400 0.014 0.000 0.799 254 E CB 0.896 30.674 29.700 0.131 0.000 1.088 254 E HN 0.729 nan 8.360 nan 0.000 0.397 255 L N 4.910 126.091 121.223 -0.069 0.000 2.265 255 L HA 0.278 4.626 4.340 0.014 0.000 0.289 255 L C 0.084 176.918 176.870 -0.060 0.000 1.033 255 L CA -0.590 54.213 54.840 -0.063 0.000 0.814 255 L CB 1.392 43.417 42.059 -0.056 0.000 1.203 255 L HN 0.515 nan 8.230 nan 0.000 0.423 256 Q N 2.882 122.655 119.800 -0.044 0.000 2.361 256 Q HA 0.290 4.639 4.340 0.014 0.000 0.250 256 Q C -0.108 175.890 176.000 -0.004 0.000 1.023 256 Q CA 0.063 55.853 55.803 -0.021 0.000 0.915 256 Q CB 1.745 30.475 28.738 -0.013 0.000 1.238 256 Q HN 0.628 nan 8.270 nan 0.000 0.451 257 T N 1.504 116.063 114.554 0.008 0.000 2.591 257 T HA 0.606 4.965 4.350 0.014 0.000 0.274 257 T C -2.137 172.638 174.700 0.124 0.000 0.945 257 T CA -0.407 61.712 62.100 0.031 0.000 1.087 257 T CB 1.057 69.910 68.868 -0.025 0.000 1.416 257 T HN 0.508 nan 8.240 nan 0.000 0.514 258 Y N 0.815 121.074 120.300 -0.068 0.000 2.465 258 Y HA 0.461 5.020 4.550 0.015 0.000 0.323 258 Y C -1.114 174.709 175.900 -0.129 0.000 1.191 258 Y CA -0.903 57.180 58.100 -0.028 0.000 1.082 258 Y CB 1.137 39.611 38.460 0.025 0.000 1.334 258 Y HN 0.760 nan 8.280 nan 0.000 0.449 259 R N 3.918 124.249 120.500 -0.282 0.000 2.294 259 R HA 0.372 4.721 4.340 0.014 0.000 0.319 259 R C -0.811 175.516 176.300 0.046 0.000 0.984 259 R CA -0.564 55.449 56.100 -0.145 0.000 0.861 259 R CB 0.784 31.047 30.300 -0.062 0.000 1.104 259 R HN 0.621 nan 8.270 nan 0.000 0.451 260 Y N 0.965 121.353 120.300 0.145 0.000 2.314 260 Y HA 0.009 4.568 4.550 0.014 0.000 0.293 260 Y C 0.646 176.528 175.900 -0.030 0.000 1.129 260 Y CA 0.351 58.510 58.100 0.098 0.000 1.201 260 Y CB -0.646 37.825 38.460 0.019 0.000 0.999 260 Y HN 0.660 nan 8.280 nan 0.000 0.541 261 H N -1.211 117.959 119.070 0.166 0.000 2.505 261 H HA 0.456 5.021 4.556 0.014 0.000 0.358 261 H C 1.000 176.364 175.328 0.059 0.000 1.304 261 H CA 0.013 56.111 56.048 0.085 0.000 1.393 261 H CB 0.470 30.259 29.762 0.045 0.000 1.591 261 H HN 0.193 nan 8.280 nan 0.000 0.595 262 G N -1.026 107.891 108.800 0.196 0.000 2.631 262 G HA2 -0.137 3.832 3.960 0.014 0.000 0.271 262 G HA3 -0.137 3.832 3.960 0.014 0.000 0.271 262 G C 0.654 175.672 174.900 0.197 0.000 1.302 262 G CA 0.152 45.357 45.100 0.174 0.000 1.002 262 G HN 0.886 nan 8.290 nan 0.000 0.519 263 H N -0.906 118.252 119.070 0.147 0.000 2.387 263 H HA 0.025 4.589 4.556 0.014 0.000 0.299 263 H C 1.421 176.837 175.328 0.147 0.000 1.099 263 H CA 1.835 57.967 56.048 0.141 0.000 1.315 263 H CB 0.057 29.880 29.762 0.102 0.000 1.380 263 H HN 0.572 nan 8.280 nan 0.000 0.513 264 S N -2.498 113.173 115.700 -0.048 0.000 2.656 264 S HA 0.207 4.685 4.470 0.014 0.000 0.273 264 S C 0.714 175.183 174.600 -0.218 0.000 1.168 264 S CA -0.589 57.449 58.200 -0.269 0.000 0.817 264 S CB 0.897 63.853 63.200 -0.407 0.000 1.146 264 S HN 0.061 nan 8.310 nan 0.000 0.475 265 M N 1.966 121.316 119.600 -0.417 0.000 2.346 265 M HA -0.042 4.447 4.480 0.014 0.000 0.263 265 M C 2.169 178.301 176.300 -0.281 0.000 1.064 265 M CA 1.886 56.888 55.300 -0.497 0.000 1.083 265 M CB -1.715 30.132 32.600 -1.255 0.000 1.399 265 M HN 0.938 nan 8.290 nan 0.000 0.435 266 S N -1.040 114.542 115.700 -0.197 0.000 2.527 266 S HA -0.043 4.436 4.470 0.014 0.000 0.222 266 S C 0.478 175.086 174.600 0.013 0.000 0.985 266 S CA -0.003 58.163 58.200 -0.056 0.000 0.921 266 S CB -0.148 63.032 63.200 -0.033 0.000 0.772 266 S HN 0.380 nan 8.310 nan 0.000 0.529 267 D N 1.904 122.326 120.400 0.037 0.000 2.373 267 D HA 0.436 5.084 4.640 0.014 0.000 0.227 267 D C -1.899 174.448 176.300 0.077 0.000 1.091 267 D CA -2.418 51.642 54.000 0.099 0.000 0.840 267 D CB 1.797 42.714 40.800 0.194 0.000 1.060 267 D HN -0.011 nan 8.370 nan 0.000 0.502 268 P HA 0.133 nan 4.420 nan 0.000 0.223 268 P C 0.717 178.004 177.300 -0.022 0.000 1.151 268 P CA 0.887 63.997 63.100 0.017 0.000 0.787 268 P CB 0.274 31.974 31.700 -0.000 0.000 0.788 269 G N -0.815 107.960 108.800 -0.041 0.000 2.132 269 G HA2 -0.196 3.772 3.960 0.014 0.000 0.228 269 G HA3 -0.196 3.772 3.960 0.014 0.000 0.228 269 G C 0.512 175.087 174.900 -0.543 0.000 1.000 269 G CA 0.229 45.202 45.100 -0.213 0.000 0.693 269 G HN 0.518 nan 8.290 nan 0.000 0.515 270 V N -2.687 116.964 119.914 -0.438 0.000 3.392 270 V HA 0.472 4.600 4.120 0.014 0.000 0.294 270 V C 1.986 177.903 176.094 -0.295 0.000 1.561 270 V CA 1.421 63.491 62.300 -0.384 0.000 1.056 270 V CB 0.079 31.788 31.823 -0.190 0.000 0.882 270 V HN 1.007 nan 8.190 nan 0.000 0.440 271 S N 1.118 116.674 115.700 -0.240 0.000 2.453 271 S HA -0.082 4.396 4.470 0.014 0.000 0.231 271 S C 1.512 176.106 174.600 -0.010 0.000 1.005 271 S CA 1.465 59.630 58.200 -0.059 0.000 0.949 271 S CB -0.729 62.509 63.200 0.064 0.000 0.774 271 S HN 1.058 nan 8.310 nan 0.000 0.510 272 Y N 1.133 121.396 120.300 -0.062 0.000 2.527 272 Y HA 0.557 5.116 4.550 0.014 0.000 0.247 272 Y C 0.194 176.057 175.900 -0.062 0.000 1.138 272 Y CA -1.298 56.773 58.100 -0.048 0.000 1.228 272 Y CB 0.092 38.515 38.460 -0.062 0.000 1.252 272 Y HN 0.348 nan 8.280 nan 0.000 0.531 273 R N -0.596 119.708 120.500 -0.326 0.000 2.690 273 R HA 0.551 4.900 4.340 0.014 0.000 0.269 273 R C -1.176 175.029 176.300 -0.158 0.000 1.037 273 R CA -0.425 55.575 56.100 -0.167 0.000 0.877 273 R CB 0.881 31.029 30.300 -0.254 0.000 1.255 273 R HN 0.096 nan 8.270 nan 0.000 0.467 274 T N -1.018 113.509 114.554 -0.044 0.000 2.918 274 T HA 0.324 4.683 4.350 0.014 0.000 0.283 274 T C 0.920 175.596 174.700 -0.040 0.000 1.001 274 T CA -0.938 61.136 62.100 -0.043 0.000 1.041 274 T CB 1.699 70.562 68.868 -0.007 0.000 1.028 274 T HN 0.685 nan 8.240 nan 0.000 0.511 275 R N 0.755 121.225 120.500 -0.050 0.000 2.105 275 R HA -0.127 4.222 4.340 0.014 0.000 0.239 275 R C 2.464 178.743 176.300 -0.036 0.000 1.135 275 R CA 2.040 58.111 56.100 -0.047 0.000 0.967 275 R CB -0.479 29.790 30.300 -0.051 0.000 0.861 275 R HN 0.927 nan 8.270 nan 0.000 0.442 276 E N 0.893 121.076 120.200 -0.028 0.000 2.085 276 E HA -0.265 4.093 4.350 0.014 0.000 0.194 276 E C 1.854 178.438 176.600 -0.026 0.000 0.994 276 E CA 1.477 57.860 56.400 -0.028 0.000 0.801 276 E CB -0.267 29.423 29.700 -0.017 0.000 0.743 276 E HN 0.473 nan 8.360 nan 0.000 0.453 277 E N 1.195 121.397 120.200 0.003 0.000 2.051 277 E HA -0.198 4.160 4.350 0.014 0.000 0.192 277 E C 2.180 178.754 176.600 -0.043 0.000 0.991 277 E CA 1.389 57.797 56.400 0.015 0.000 0.799 277 E CB -0.117 29.648 29.700 0.109 0.000 0.748 277 E HN 0.400 nan 8.360 nan 0.000 0.449 278 I N 1.052 121.638 120.570 0.025 0.000 2.179 278 I HA -0.300 3.878 4.170 0.014 0.000 0.242 278 I C 2.949 179.003 176.117 -0.106 0.000 1.088 278 I CA 1.474 62.795 61.300 0.034 0.000 1.357 278 I CB -0.515 37.562 38.000 0.129 0.000 1.051 278 I HN 0.302 nan 8.210 nan 0.000 0.409 279 Q N 1.101 120.838 119.800 -0.106 0.000 2.112 279 Q HA -0.298 4.051 4.340 0.014 0.000 0.206 279 Q C 2.202 178.121 176.000 -0.134 0.000 0.987 279 Q CA 1.986 57.706 55.803 -0.138 0.000 0.858 279 Q CB -0.116 28.563 28.738 -0.099 0.000 0.905 279 Q HN 0.490 nan 8.270 nan 0.000 0.420 280 E N -0.668 119.466 120.200 -0.110 0.000 2.106 280 E HA -0.150 4.208 4.350 0.014 0.000 0.192 280 E C 1.986 178.514 176.600 -0.122 0.000 0.984 280 E CA 1.234 57.576 56.400 -0.098 0.000 0.806 280 E CB 0.193 29.847 29.700 -0.076 0.000 0.750 280 E HN 0.292 nan 8.360 nan 0.000 0.458 281 V N 1.252 121.053 119.914 -0.189 0.000 2.307 281 V HA -0.241 3.888 4.120 0.014 0.000 0.245 281 V C 2.638 178.695 176.094 -0.063 0.000 1.045 281 V CA 2.095 64.274 62.300 -0.201 0.000 1.024 281 V CB -0.626 30.874 31.823 -0.538 0.000 0.651 281 V HN 0.264 nan 8.190 nan 0.000 0.449 282 R N 0.696 121.125 120.500 -0.119 0.000 2.081 282 R HA -0.170 4.179 4.340 0.014 0.000 0.235 282 R C 2.537 178.773 176.300 -0.106 0.000 1.131 282 R CA 1.933 57.921 56.100 -0.187 0.000 0.960 282 R CB -0.321 29.591 30.300 -0.647 0.000 0.856 282 R HN 0.636 nan 8.270 nan 0.000 0.436 283 S N -0.293 115.341 115.700 -0.111 0.000 2.436 283 S HA -0.062 4.417 4.470 0.014 0.000 0.228 283 S C 1.878 176.453 174.600 -0.042 0.000 1.014 283 S CA 0.813 58.968 58.200 -0.075 0.000 0.950 283 S CB 0.060 63.215 63.200 -0.075 0.000 0.784 283 S HN 0.338 nan 8.310 nan 0.000 0.504 284 K N 0.218 120.594 120.400 -0.039 0.000 2.276 284 K HA 0.245 4.573 4.320 0.014 0.000 0.198 284 K C 0.475 177.069 176.600 -0.010 0.000 1.052 284 K CA 0.858 57.130 56.287 -0.025 0.000 0.984 284 K CB 0.297 32.776 32.500 -0.034 0.000 0.836 284 K HN 0.395 nan 8.250 nan 0.000 0.490 285 S N 0.767 116.468 115.700 0.002 0.000 2.900 285 S HA 0.040 4.519 4.470 0.014 0.000 0.253 285 S C -0.815 173.817 174.600 0.054 0.000 1.029 285 S CA -0.541 57.668 58.200 0.016 0.000 1.096 285 S CB 0.630 63.832 63.200 0.002 0.000 1.067 285 S HN 0.306 nan 8.310 nan 0.000 0.610 286 D N 3.898 124.348 120.400 0.084 0.000 2.531 286 D HA 0.032 4.681 4.640 0.014 0.000 0.239 286 D C -0.979 175.362 176.300 0.069 0.000 1.144 286 D CA -1.016 53.070 54.000 0.142 0.000 0.869 286 D CB 1.036 41.909 40.800 0.122 0.000 1.160 286 D HN 0.050 nan 8.370 nan 0.000 0.484 287 P HA -0.166 nan 4.420 nan 0.000 0.216 287 P C 1.484 178.783 177.300 -0.002 0.000 1.150 287 P CA 1.196 64.293 63.100 -0.005 0.000 0.837 287 P CB 0.151 31.825 31.700 -0.042 0.000 0.786 288 I N -1.223 119.350 120.570 0.006 0.000 2.233 288 I HA -0.168 4.011 4.170 0.014 0.000 0.243 288 I C 2.646 178.811 176.117 0.081 0.000 1.093 288 I CA 1.183 62.485 61.300 0.004 0.000 1.380 288 I CB -0.683 37.274 38.000 -0.072 0.000 1.067 288 I HN -0.167 nan 8.210 nan 0.000 0.413 289 M N 0.400 120.040 119.600 0.067 0.000 2.159 289 M HA -0.152 4.336 4.480 0.014 0.000 0.263 289 M C 2.442 178.768 176.300 0.044 0.000 1.063 289 M CA 1.810 57.149 55.300 0.065 0.000 1.110 289 M CB -1.072 31.553 32.600 0.042 0.000 1.374 289 M HN 0.258 nan 8.290 nan 0.000 0.411 290 L N -0.519 120.718 121.223 0.024 0.000 2.046 290 L HA -0.213 4.136 4.340 0.014 0.000 0.208 290 L C 2.450 179.302 176.870 -0.030 0.000 1.077 290 L CA 0.686 55.522 54.840 -0.007 0.000 0.747 290 L CB -0.884 41.163 42.059 -0.020 0.000 0.896 290 L HN 0.220 nan 8.230 nan 0.000 0.432 291 L N 0.165 121.384 121.223 -0.006 0.000 2.093 291 L HA -0.198 4.151 4.340 0.014 0.000 0.208 291 L C 2.532 179.408 176.870 0.011 0.000 1.085 291 L CA 1.741 56.574 54.840 -0.012 0.000 0.755 291 L CB -0.586 41.518 42.059 0.075 0.000 0.904 291 L HN 0.147 nan 8.230 nan 0.000 0.435 292 K N -0.498 119.950 120.400 0.079 0.000 2.002 292 K HA -0.264 4.065 4.320 0.014 0.000 0.209 292 K C 1.952 178.546 176.600 -0.010 0.000 1.048 292 K CA 1.970 58.274 56.287 0.028 0.000 0.930 292 K CB -0.338 32.220 32.500 0.097 0.000 0.714 292 K HN 0.492 nan 8.250 nan 0.000 0.438 293 D N -0.075 120.328 120.400 0.005 0.000 2.116 293 D HA -0.187 4.462 4.640 0.014 0.000 0.193 293 D C 1.955 178.263 176.300 0.015 0.000 0.998 293 D CA 1.526 55.532 54.000 0.010 0.000 0.836 293 D CB 0.141 40.948 40.800 0.012 0.000 0.951 293 D HN 0.169 nan 8.370 nan 0.000 0.449 294 R N -0.691 119.784 120.500 -0.042 0.000 2.083 294 R HA -0.117 4.232 4.340 0.014 0.000 0.237 294 R C 2.543 178.881 176.300 0.064 0.000 1.137 294 R CA 1.655 57.709 56.100 -0.077 0.000 0.951 294 R CB -0.258 29.710 30.300 -0.553 0.000 0.851 294 R HN 0.383 nan 8.270 nan 0.000 0.434 295 M N -0.298 119.297 119.600 -0.009 0.000 2.236 295 M HA -0.099 4.390 4.480 0.014 0.000 0.266 295 M C 2.263 178.585 176.300 0.036 0.000 1.070 295 M CA 1.109 56.425 55.300 0.026 0.000 1.137 295 M CB 0.070 32.633 32.600 -0.063 0.000 1.378 295 M HN -0.012 nan 8.290 nan 0.000 0.426 296 V N 0.942 120.862 119.914 0.011 0.000 2.307 296 V HA -0.251 3.877 4.120 0.014 0.000 0.245 296 V C 1.564 177.702 176.094 0.073 0.000 1.045 296 V CA 1.989 64.308 62.300 0.031 0.000 1.024 296 V CB -0.993 30.835 31.823 0.007 0.000 0.651 296 V HN 0.529 nan 8.190 nan 0.000 0.449 297 N N 0.652 119.402 118.700 0.084 0.000 2.381 297 N HA -0.120 4.628 4.740 0.014 0.000 0.182 297 N C 1.534 177.113 175.510 0.114 0.000 1.025 297 N CA 1.288 54.395 53.050 0.096 0.000 0.888 297 N CB -0.062 38.486 38.487 0.101 0.000 0.965 297 N HN 0.588 nan 8.380 nan 0.000 0.438 298 S N -0.416 115.379 115.700 0.159 0.000 2.554 298 S HA 0.152 4.631 4.470 0.014 0.000 0.226 298 S C 0.505 175.178 174.600 0.122 0.000 0.980 298 S CA -0.413 57.867 58.200 0.134 0.000 0.939 298 S CB 0.196 63.519 63.200 0.206 0.000 0.832 298 S HN 0.288 nan 8.310 nan 0.000 0.486 299 N N 0.389 119.171 118.700 0.137 0.000 2.754 299 N HA -0.142 4.607 4.740 0.014 0.000 0.248 299 N C 0.129 175.787 175.510 0.247 0.000 1.093 299 N CA 0.805 53.970 53.050 0.192 0.000 0.699 299 N CB -2.141 36.435 38.487 0.148 0.000 1.016 299 N HN 0.606 nan 8.380 nan 0.000 0.552 300 L N -1.927 119.378 121.223 0.137 0.000 2.477 300 L HA 0.479 4.828 4.340 0.014 0.000 0.220 300 L C 1.022 177.760 176.870 -0.220 0.000 1.106 300 L CA 0.878 55.742 54.840 0.041 0.000 0.851 300 L CB -0.011 42.083 42.059 0.058 0.000 0.994 300 L HN 0.423 nan 8.230 nan 0.000 0.462 301 A N -0.962 121.726 122.820 -0.220 0.000 2.612 301 A HA 0.610 4.938 4.320 0.014 0.000 0.293 301 A C -0.610 176.878 177.584 -0.161 0.000 1.075 301 A CA -0.420 51.325 52.037 -0.487 0.000 0.680 301 A CB 1.221 20.000 19.000 -0.368 0.000 1.279 301 A HN -0.003 nan 8.150 nan 0.000 0.411 302 S N 0.028 115.657 115.700 -0.119 0.000 2.654 302 S HA 0.515 4.994 4.470 0.014 0.000 0.283 302 S C 0.981 175.563 174.600 -0.029 0.000 1.180 302 S CA -0.058 58.195 58.200 0.087 0.000 1.021 302 S CB 1.190 64.536 63.200 0.244 0.000 1.018 302 S HN 1.166 nan 8.310 nan 0.000 0.532 303 V N 1.792 121.702 119.914 -0.005 0.000 2.324 303 V HA -0.193 3.936 4.120 0.014 0.000 0.250 303 V C 2.495 178.568 176.094 -0.035 0.000 1.060 303 V CA 2.393 64.674 62.300 -0.033 0.000 1.042 303 V CB -1.297 30.522 31.823 -0.007 0.000 0.650 303 V HN 0.896 nan 8.190 nan 0.000 0.450 304 E N 0.025 120.223 120.200 -0.004 0.000 2.110 304 E HA -0.202 4.157 4.350 0.014 0.000 0.193 304 E C 2.194 178.783 176.600 -0.020 0.000 0.988 304 E CA 1.299 57.699 56.400 0.001 0.000 0.804 304 E CB -0.262 29.452 29.700 0.024 0.000 0.745 304 E HN 0.663 nan 8.360 nan 0.000 0.458 305 E N 0.129 120.304 120.200 -0.042 0.000 2.106 305 E HA -0.126 4.232 4.350 0.014 0.000 0.192 305 E C 1.991 178.518 176.600 -0.121 0.000 0.984 305 E CA 0.706 57.057 56.400 -0.082 0.000 0.806 305 E CB -0.064 29.546 29.700 -0.151 0.000 0.750 305 E HN 0.244 nan 8.360 nan 0.000 0.458 306 L N 0.817 121.924 121.223 -0.193 0.000 2.109 306 L HA -0.143 4.206 4.340 0.014 0.000 0.207 306 L C 2.611 179.434 176.870 -0.080 0.000 1.086 306 L CA 0.985 55.641 54.840 -0.308 0.000 0.760 306 L CB -0.337 41.394 42.059 -0.547 0.000 0.910 306 L HN 0.032 nan 8.230 nan 0.000 0.437 307 K N 0.631 121.006 120.400 -0.042 0.000 2.057 307 K HA -0.261 4.067 4.320 0.014 0.000 0.207 307 K C 2.040 178.656 176.600 0.027 0.000 1.049 307 K CA 1.740 58.036 56.287 0.014 0.000 0.931 307 K CB 0.058 32.562 32.500 0.006 0.000 0.714 307 K HN 0.250 nan 8.250 nan 0.000 0.440 308 E N 0.705 120.910 120.200 0.009 0.000 2.051 308 E HA -0.195 4.164 4.350 0.014 0.000 0.192 308 E C 1.957 178.576 176.600 0.032 0.000 0.991 308 E CA 1.488 57.897 56.400 0.015 0.000 0.799 308 E CB -0.101 29.601 29.700 0.002 0.000 0.748 308 E HN 0.333 nan 8.360 nan 0.000 0.449 309 I N 1.374 121.971 120.570 0.045 0.000 2.208 309 I HA -0.307 3.872 4.170 0.014 0.000 0.245 309 I C 1.901 178.084 176.117 0.110 0.000 1.097 309 I CA 1.384 62.740 61.300 0.093 0.000 1.363 309 I CB -0.357 37.745 38.000 0.171 0.000 1.051 309 I HN 0.177 nan 8.210 nan 0.000 0.413 310 D N 0.475 120.958 120.400 0.138 0.000 2.104 310 D HA -0.156 4.493 4.640 0.014 0.000 0.194 310 D C 2.334 178.663 176.300 0.048 0.000 0.994 310 D CA 1.197 55.256 54.000 0.098 0.000 0.830 310 D CB -0.443 40.420 40.800 0.105 0.000 0.959 310 D HN 0.151 nan 8.370 nan 0.000 0.452 311 V N 0.964 120.902 119.914 0.041 0.000 2.343 311 V HA -0.219 3.909 4.120 0.014 0.000 0.247 311 V C 2.229 178.335 176.094 0.020 0.000 1.051 311 V CA 1.669 63.984 62.300 0.025 0.000 1.036 311 V CB -0.434 31.402 31.823 0.021 0.000 0.654 311 V HN 0.202 nan 8.190 nan 0.000 0.451 312 E N -0.244 119.971 120.200 0.024 0.000 2.110 312 E HA -0.170 4.189 4.350 0.014 0.000 0.193 312 E C 2.213 178.820 176.600 0.012 0.000 0.988 312 E CA 1.409 57.821 56.400 0.019 0.000 0.804 312 E CB -0.200 29.514 29.700 0.024 0.000 0.745 312 E HN 0.456 nan 8.360 nan 0.000 0.458 313 V N 1.009 120.929 119.914 0.010 0.000 2.295 313 V HA -0.265 3.864 4.120 0.014 0.000 0.246 313 V C 2.247 178.328 176.094 -0.023 0.000 1.049 313 V CA 1.802 64.093 62.300 -0.016 0.000 1.024 313 V CB -0.459 31.344 31.823 -0.034 0.000 0.648 313 V HN 0.168 nan 8.190 nan 0.000 0.447 314 R N 0.020 120.514 120.500 -0.010 0.000 2.103 314 R HA -0.187 4.162 4.340 0.014 0.000 0.242 314 R C 2.417 178.714 176.300 -0.005 0.000 1.142 314 R CA 1.668 57.763 56.100 -0.009 0.000 0.960 314 R CB -0.294 30.007 30.300 0.001 0.000 0.858 314 R HN 0.521 nan 8.270 nan 0.000 0.439 315 K N 0.091 120.491 120.400 0.001 0.000 2.097 315 K HA -0.197 4.131 4.320 0.014 0.000 0.206 315 K C 2.065 178.667 176.600 0.002 0.000 1.049 315 K CA 1.353 57.642 56.287 0.004 0.000 0.933 315 K CB -0.068 32.435 32.500 0.007 0.000 0.717 315 K HN 0.296 nan 8.250 nan 0.000 0.442 316 E N 0.892 121.090 120.200 -0.003 0.000 2.072 316 E HA -0.180 4.179 4.350 0.014 0.000 0.191 316 E C 1.880 178.473 176.600 -0.012 0.000 0.985 316 E CA 0.807 57.204 56.400 -0.006 0.000 0.801 316 E CB 0.186 29.883 29.700 -0.006 0.000 0.750 316 E HN 0.064 nan 8.360 nan 0.000 0.452 317 I N 1.538 122.092 120.570 -0.026 0.000 2.252 317 I HA -0.170 4.008 4.170 0.014 0.000 0.245 317 I C 2.346 178.462 176.117 -0.001 0.000 1.102 317 I CA 1.181 62.464 61.300 -0.028 0.000 1.385 317 I CB -1.238 36.736 38.000 -0.044 0.000 1.064 317 I HN 0.139 nan 8.210 nan 0.000 0.414 318 E N 0.870 121.072 120.200 0.003 0.000 2.051 318 E HA -0.254 4.105 4.350 0.014 0.000 0.192 318 E C 1.858 178.476 176.600 0.029 0.000 0.991 318 E CA 1.567 57.975 56.400 0.014 0.000 0.799 318 E CB -0.318 29.389 29.700 0.011 0.000 0.748 318 E HN 0.512 nan 8.360 nan 0.000 0.449 319 D N -0.628 119.789 120.400 0.028 0.000 2.116 319 D HA -0.197 4.452 4.640 0.014 0.000 0.193 319 D C 1.780 178.128 176.300 0.079 0.000 0.998 319 D CA 1.960 55.985 54.000 0.042 0.000 0.836 319 D CB -0.212 40.599 40.800 0.019 0.000 0.951 319 D HN 0.221 nan 8.370 nan 0.000 0.449 320 A N 0.331 123.190 122.820 0.066 0.000 1.898 320 A HA 0.082 4.410 4.320 0.014 0.000 0.216 320 A C 2.401 180.074 177.584 0.148 0.000 1.181 320 A CA 2.071 54.177 52.037 0.116 0.000 0.620 320 A CB -1.119 17.919 19.000 0.063 0.000 0.819 320 A HN 0.366 nan 8.150 nan 0.000 0.442 321 A N -0.684 122.182 122.820 0.076 0.000 1.902 321 A HA -0.199 4.130 4.320 0.014 0.000 0.217 321 A C 2.111 179.726 177.584 0.050 0.000 1.181 321 A CA 1.689 53.755 52.037 0.049 0.000 0.623 321 A CB -0.601 18.413 19.000 0.023 0.000 0.818 321 A HN 0.639 nan 8.150 nan 0.000 0.443 322 Q N -1.607 118.233 119.800 0.067 0.000 2.045 322 Q HA -0.213 4.136 4.340 0.014 0.000 0.206 322 Q C 1.928 177.980 176.000 0.086 0.000 0.991 322 Q CA 1.891 57.732 55.803 0.064 0.000 0.851 322 Q CB -0.408 28.370 28.738 0.067 0.000 0.911 322 Q HN 0.738 nan 8.270 nan 0.000 0.418 323 F N 1.056 121.003 119.950 -0.004 0.000 2.069 323 F HA -0.251 4.285 4.527 0.015 0.000 0.298 323 F C 2.135 177.933 175.800 -0.004 0.000 1.113 323 F CA 1.582 59.581 58.000 -0.002 0.000 1.214 323 F CB -0.592 38.409 39.000 0.001 0.000 0.978 323 F HN 0.030 nan 8.300 nan 0.000 0.474 324 A N -0.449 122.298 122.820 -0.121 0.000 1.978 324 A HA -0.210 4.119 4.320 0.014 0.000 0.220 324 A C 2.185 179.650 177.584 -0.199 0.000 1.170 324 A CA 2.478 54.387 52.037 -0.213 0.000 0.636 324 A CB -1.575 17.406 19.000 -0.032 0.000 0.810 324 A HN 0.587 nan 8.150 nan 0.000 0.448 325 T N -3.839 110.639 114.554 -0.126 0.000 3.054 325 T HA 0.409 4.767 4.350 0.014 0.000 0.259 325 T C 1.703 176.334 174.700 -0.114 0.000 1.092 325 T CA 1.088 63.128 62.100 -0.100 0.000 1.121 325 T CB -0.008 68.826 68.868 -0.055 0.000 0.912 325 T HN 0.453 nan 8.240 nan 0.000 0.489 326 A N 1.096 123.833 122.820 -0.138 0.000 2.044 326 A HA 0.258 4.586 4.320 0.014 0.000 0.213 326 A C 0.980 178.460 177.584 -0.172 0.000 1.169 326 A CA 0.078 52.044 52.037 -0.119 0.000 0.724 326 A CB -0.450 18.512 19.000 -0.063 0.000 0.840 326 A HN 0.485 nan 8.150 nan 0.000 0.463 327 D N 0.737 120.943 120.400 -0.324 0.000 2.424 327 D HA 0.326 4.974 4.640 0.014 0.000 0.244 327 D C -2.581 173.596 176.300 -0.204 0.000 1.134 327 D CA -1.427 52.359 54.000 -0.357 0.000 0.881 327 D CB 0.752 41.136 40.800 -0.693 0.000 1.191 327 D HN 0.083 nan 8.370 nan 0.000 0.445 328 P HA 0.083 nan 4.420 nan 0.000 0.272 328 P C -0.393 176.857 177.300 -0.085 0.000 1.223 328 P CA -0.197 62.851 63.100 -0.087 0.000 0.784 328 P CB 0.501 32.168 31.700 -0.054 0.000 0.923 329 E N 2.793 122.950 120.200 -0.070 0.000 2.438 329 E HA 0.004 4.363 4.350 0.014 0.000 0.261 329 E C -1.905 174.664 176.600 -0.053 0.000 1.103 329 E CA -1.080 55.284 56.400 -0.060 0.000 0.959 329 E CB -0.534 29.135 29.700 -0.052 0.000 0.958 329 E HN 0.373 nan 8.360 nan 0.000 0.447 330 P HA 0.048 nan 4.420 nan 0.000 0.269 330 P C -2.410 174.847 177.300 -0.071 0.000 1.209 330 P CA -0.956 62.109 63.100 -0.057 0.000 0.776 330 P CB -0.323 31.342 31.700 -0.058 0.000 0.876 331 P HA 0.020 nan 4.420 nan 0.000 0.271 331 P C 0.732 177.974 177.300 -0.097 0.000 1.218 331 P CA -0.326 62.726 63.100 -0.081 0.000 0.780 331 P CB 0.629 32.275 31.700 -0.090 0.000 0.901 332 L N 3.132 124.327 121.223 -0.047 0.000 2.079 332 L HA -0.187 4.162 4.340 0.014 0.000 0.210 332 L C 2.178 179.044 176.870 -0.006 0.000 1.081 332 L CA 1.919 56.749 54.840 -0.016 0.000 0.752 332 L CB -1.339 40.761 42.059 0.070 0.000 0.896 332 L HN 0.555 nan 8.230 nan 0.000 0.433 333 E N -0.841 119.355 120.200 -0.008 0.000 2.409 333 E HA -0.231 4.127 4.350 0.014 0.000 0.198 333 E C 1.074 177.568 176.600 -0.177 0.000 1.024 333 E CA 1.233 57.645 56.400 0.020 0.000 0.861 333 E CB -0.330 29.374 29.700 0.006 0.000 0.788 333 E HN 0.692 nan 8.360 nan 0.000 0.521 334 E N 0.615 120.578 120.200 -0.395 0.000 2.463 334 E HA 0.104 4.463 4.350 0.014 0.000 0.193 334 E C 1.764 178.099 176.600 -0.443 0.000 1.041 334 E CA -0.292 55.609 56.400 -0.831 0.000 0.879 334 E CB 0.111 29.248 29.700 -0.938 0.000 0.997 334 E HN 0.239 nan 8.360 nan 0.000 0.478 335 L N 0.504 121.512 121.223 -0.359 0.000 2.064 335 L HA -0.208 4.141 4.340 0.014 0.000 0.216 335 L C 1.958 178.634 176.870 -0.324 0.000 1.077 335 L CA 1.942 56.520 54.840 -0.436 0.000 0.766 335 L CB -0.158 41.369 42.059 -0.886 0.000 0.890 335 L HN 0.215 nan 8.230 nan 0.000 0.435 336 G N -2.515 106.153 108.800 -0.220 0.000 3.042 336 G HA2 -0.046 3.922 3.960 0.014 0.000 0.212 336 G HA3 -0.046 3.922 3.960 0.014 0.000 0.212 336 G C -0.014 174.853 174.900 -0.055 0.000 1.166 336 G CA -0.442 44.584 45.100 -0.124 0.000 0.767 336 G HN 0.190 nan 8.290 nan 0.000 0.546 337 Y N 1.404 121.521 120.300 -0.305 0.000 2.702 337 Y HA 0.091 4.649 4.550 0.014 0.000 0.336 337 Y C 1.347 176.993 175.900 -0.423 0.000 1.235 337 Y CA -0.347 57.462 58.100 -0.485 0.000 1.492 337 Y CB 0.083 38.148 38.460 -0.659 0.000 1.308 337 Y HN 0.452 nan 8.280 nan 0.000 0.589 338 H N 1.536 120.614 119.070 0.012 0.000 2.819 338 H HA -0.202 4.363 4.556 0.015 0.000 0.315 338 H C 0.815 176.123 175.328 -0.033 0.000 1.242 338 H CA 0.865 56.914 56.048 0.003 0.000 1.157 338 H CB -1.818 27.956 29.762 0.020 0.000 1.451 338 H HN 0.727 nan 8.280 nan 0.000 0.430 339 I N -1.151 119.411 120.570 -0.014 0.000 2.400 339 I HA -0.087 4.092 4.170 0.014 0.000 0.248 339 I C 0.476 176.474 176.117 -0.198 0.000 1.109 339 I CA 1.113 62.321 61.300 -0.154 0.000 1.425 339 I CB 0.138 37.998 38.000 -0.233 0.000 1.094 339 I HN 0.020 nan 8.210 nan 0.000 0.425 340 Y N -0.353 120.055 120.300 0.180 0.000 2.485 340 Y HA 0.394 4.952 4.550 0.013 0.000 0.345 340 Y C 0.341 176.298 175.900 0.096 0.000 0.998 340 Y CA -1.662 56.507 58.100 0.115 0.000 1.059 340 Y CB 1.537 40.057 38.460 0.100 0.000 1.234 340 Y HN -0.259 nan 8.280 nan 0.000 0.461 341 S N 1.104 116.949 115.700 0.241 0.000 2.565 341 S HA 0.367 4.845 4.470 0.014 0.000 0.274 341 S C 0.242 174.908 174.600 0.109 0.000 1.309 341 S CA 0.176 58.461 58.200 0.141 0.000 1.043 341 S CB -0.026 63.224 63.200 0.084 0.000 0.939 341 S HN 0.867 nan 8.310 nan 0.000 0.504 342 S N 1.779 117.529 115.700 0.083 0.000 3.587 342 S HA -0.133 4.346 4.470 0.014 0.000 0.337 342 S C -0.590 174.037 174.600 0.044 0.000 1.119 342 S CA 1.073 59.303 58.200 0.050 0.000 0.976 342 S CB -1.822 61.393 63.200 0.026 0.000 0.922 342 S HN 0.815 nan 8.310 nan 0.000 0.503 343 D N 1.403 121.852 120.400 0.081 0.000 2.350 343 D HA 0.601 5.250 4.640 0.014 0.000 0.238 343 D C -1.917 174.438 176.300 0.092 0.000 0.989 343 D CA -1.384 52.659 54.000 0.071 0.000 0.921 343 D CB 0.939 41.801 40.800 0.102 0.000 1.297 343 D HN 0.101 nan 8.370 nan 0.000 0.490 344 P HA 0.215 nan 4.420 nan 0.000 0.271 344 P C -2.556 174.837 177.300 0.156 0.000 1.233 344 P CA -0.923 62.225 63.100 0.080 0.000 0.789 344 P CB -0.630 31.104 31.700 0.056 0.000 0.951 345 P HA 0.126 nan 4.420 nan 0.000 0.269 345 P C -0.607 176.820 177.300 0.213 0.000 1.209 345 P CA 0.434 63.575 63.100 0.068 0.000 0.776 345 P CB 0.061 31.740 31.700 -0.036 0.000 0.876 346 F N -1.568 118.386 119.950 0.005 0.000 2.824 346 F HA 0.695 5.229 4.527 0.013 0.000 0.330 346 F C -0.529 175.291 175.800 0.033 0.000 1.175 346 F CA -1.491 56.526 58.000 0.028 0.000 0.974 346 F CB 0.954 39.988 39.000 0.057 0.000 1.430 346 F HN 0.161 nan 8.300 nan 0.000 0.507 347 E N 0.548 120.831 120.200 0.139 0.000 2.207 347 E HA 0.658 5.017 4.350 0.014 0.000 0.270 347 E C -1.574 175.090 176.600 0.107 0.000 0.927 347 E CA -1.156 55.260 56.400 0.026 0.000 0.799 347 E CB 2.697 32.425 29.700 0.048 0.000 1.172 347 E HN 0.469 nan 8.360 nan 0.000 0.404 348 V N 2.819 122.762 119.914 0.048 0.000 2.540 348 V HA 0.310 4.438 4.120 0.014 0.000 0.302 348 V C -0.120 176.064 176.094 0.150 0.000 1.035 348 V CA -0.784 61.588 62.300 0.120 0.000 0.873 348 V CB 1.663 33.526 31.823 0.067 0.000 0.992 348 V HN 0.586 nan 8.190 nan 0.000 0.428 349 R N 2.914 123.489 120.500 0.124 0.000 2.401 349 R HA 0.449 4.797 4.340 0.014 0.000 0.299 349 R C 0.754 177.158 176.300 0.173 0.000 1.064 349 R CA 0.507 56.661 56.100 0.090 0.000 1.000 349 R CB 0.694 31.021 30.300 0.046 0.000 0.973 349 R HN 0.916 nan 8.270 nan 0.000 0.438 350 G N 1.876 110.775 108.800 0.165 0.000 2.624 350 G HA2 0.238 4.207 3.960 0.014 0.000 0.217 350 G HA3 0.238 4.207 3.960 0.014 0.000 0.217 350 G C 0.517 175.506 174.900 0.149 0.000 1.506 350 G CA 0.135 45.395 45.100 0.266 0.000 1.072 350 G HN 0.732 nan 8.290 nan 0.000 0.568 351 A N -0.702 122.205 122.820 0.145 0.000 2.167 351 A HA 0.228 4.556 4.320 0.014 0.000 0.214 351 A C 0.986 178.627 177.584 0.095 0.000 1.151 351 A CA 1.549 53.651 52.037 0.108 0.000 0.735 351 A CB -0.692 18.372 19.000 0.106 0.000 0.802 351 A HN 0.799 nan 8.150 nan 0.000 0.467 352 N N -2.688 116.071 118.700 0.099 0.000 2.972 352 N HA 0.197 4.946 4.740 0.014 0.000 0.262 352 N C 0.221 175.730 175.510 -0.002 0.000 1.478 352 N CA -0.168 52.940 53.050 0.097 0.000 0.841 352 N CB 0.055 38.702 38.487 0.267 0.000 1.512 352 N HN 0.094 nan 8.380 nan 0.000 0.548 353 Q N -1.006 118.661 119.800 -0.221 0.000 2.364 353 Q HA -0.031 4.318 4.340 0.014 0.000 0.207 353 Q C -0.183 175.558 176.000 -0.431 0.000 0.970 353 Q CA 0.925 56.471 55.803 -0.430 0.000 0.888 353 Q CB -0.109 28.207 28.738 -0.704 0.000 0.951 353 Q HN 0.705 nan 8.270 nan 0.000 0.469 354 W N 1.012 122.292 121.300 -0.035 0.000 3.139 354 W HA 0.338 5.000 4.660 0.003 0.000 0.260 354 W C 0.236 176.699 176.519 -0.092 0.000 1.312 354 W CA -0.375 56.939 57.345 -0.051 0.000 1.606 354 W CB 0.373 29.808 29.460 -0.042 0.000 1.118 354 W HN 0.026 nan 8.180 nan 0.000 0.675 355 I N 1.901 122.505 120.570 0.058 0.000 2.304 355 I HA 0.144 4.322 4.170 0.014 0.000 0.291 355 I C -0.232 175.751 176.117 -0.223 0.000 1.018 355 I CA 0.032 61.257 61.300 -0.125 0.000 1.260 355 I CB 0.658 38.578 38.000 -0.133 0.000 1.390 355 I HN -0.384 nan 8.210 nan 0.000 0.475 356 K N 6.403 126.613 120.400 -0.317 0.000 2.397 356 K HA 0.597 4.925 4.320 0.014 0.000 0.253 356 K C -1.351 175.020 176.600 -0.382 0.000 0.932 356 K CA -0.525 55.612 56.287 -0.249 0.000 0.795 356 K CB 2.125 34.560 32.500 -0.109 0.000 1.159 356 K HN 0.194 nan 8.250 nan 0.000 0.424 357 F N 1.803 121.741 119.950 -0.019 0.000 2.458 357 F HA 0.358 4.894 4.527 0.015 0.000 0.336 357 F C 0.487 176.248 175.800 -0.065 0.000 1.114 357 F CA -0.872 57.109 58.000 -0.032 0.000 0.987 357 F CB 1.632 40.609 39.000 -0.039 0.000 1.130 357 F HN 0.285 nan 8.300 nan 0.000 0.458 358 K N 1.644 122.140 120.400 0.159 0.000 2.298 358 K HA 0.354 4.683 4.320 0.014 0.000 0.280 358 K C -0.383 176.187 176.600 -0.051 0.000 1.032 358 K CA -0.057 56.247 56.287 0.028 0.000 0.958 358 K CB 0.843 33.383 32.500 0.066 0.000 0.978 358 K HN 0.617 nan 8.250 nan 0.000 0.472 359 S N 3.903 119.367 115.700 -0.393 0.000 2.530 359 S HA 0.410 4.889 4.470 0.014 0.000 0.322 359 S C -0.953 173.290 174.600 -0.594 0.000 1.085 359 S CA -0.807 57.025 58.200 -0.615 0.000 1.096 359 S CB 0.642 63.123 63.200 -1.200 0.000 0.988 359 S HN 0.454 nan 8.310 nan 0.000 0.466 360 V N 2.702 122.181 119.914 -0.725 0.000 2.864 360 V HA 0.771 4.899 4.120 0.014 0.000 0.314 360 V C 0.389 176.235 176.094 -0.414 0.000 1.073 360 V CA -0.713 61.255 62.300 -0.553 0.000 0.956 360 V CB 1.431 32.829 31.823 -0.708 0.000 1.023 360 V HN 0.711 nan 8.190 nan 0.000 0.435 361 S N 0.000 115.622 115.700 -0.129 0.000 2.498 361 S HA 0.000 4.479 4.470 0.014 0.000 0.327 361 S CA 0.000 58.229 58.200 0.049 0.000 1.107 361 S CB 0.000 63.257 63.200 0.095 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517