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 2j9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 E N 0.231 120.408 120.200 -0.039 0.000 2.331 2 E HA -0.135 4.218 4.350 0.006 0.000 0.199 2 E C 0.646 177.175 176.600 -0.118 0.000 1.008 2 E CA 1.768 58.132 56.400 -0.061 0.000 0.843 2 E CB -0.876 28.793 29.700 -0.051 0.000 0.761 2 E HN 0.785 nan 8.360 nan 0.000 0.507 3 N N -0.344 118.228 118.700 -0.213 0.000 2.459 3 N HA 0.020 4.764 4.740 0.006 0.000 0.181 3 N C -0.359 174.808 175.510 -0.572 0.000 1.046 3 N CA 0.432 53.214 53.050 -0.446 0.000 0.904 3 N CB -0.009 38.072 38.487 -0.678 0.000 0.964 3 N HN 0.029 nan 8.380 nan 0.000 0.444 4 F N 0.396 120.281 119.950 -0.109 0.000 2.469 4 F HA 0.396 4.927 4.527 0.006 0.000 0.332 4 F C 0.130 175.863 175.800 -0.112 0.000 1.103 4 F CA -1.048 56.885 58.000 -0.112 0.000 0.979 4 F CB 1.633 40.548 39.000 -0.142 0.000 1.137 4 F HN -0.257 nan 8.300 nan 0.000 0.463 5 Q N 2.955 122.815 119.800 0.100 0.000 2.347 5 Q HA 0.305 4.649 4.340 0.006 0.000 0.262 5 Q C -0.908 175.100 176.000 0.014 0.000 0.980 5 Q CA -0.580 55.238 55.803 0.025 0.000 0.867 5 Q CB 1.014 29.752 28.738 0.000 0.000 1.242 5 Q HN 0.414 nan 8.270 nan 0.000 0.453 6 K N 2.741 123.118 120.400 -0.038 0.000 2.412 6 K HA 0.047 4.371 4.320 0.006 0.000 0.284 6 K C 0.174 176.781 176.600 0.012 0.000 1.046 6 K CA -0.133 56.118 56.287 -0.059 0.000 0.999 6 K CB 0.855 33.217 32.500 -0.229 0.000 0.941 6 K HN 0.476 nan 8.250 nan 0.000 0.474 7 V N 2.575 122.519 119.914 0.050 0.000 2.436 7 V HA -0.071 4.053 4.120 0.006 0.000 0.240 7 V C 0.524 176.673 176.094 0.090 0.000 1.040 7 V CA 1.098 63.424 62.300 0.043 0.000 1.052 7 V CB -0.246 31.575 31.823 -0.005 0.000 0.707 7 V HN 0.962 nan 8.190 nan 0.000 0.469 8 E N -0.357 119.935 120.200 0.155 0.000 2.409 8 E HA 0.260 4.613 4.350 0.006 0.000 0.280 8 E C -1.074 175.636 176.600 0.182 0.000 1.079 8 E CA -0.867 55.640 56.400 0.179 0.000 0.840 8 E CB 1.461 31.216 29.700 0.091 0.000 1.309 8 E HN 0.074 nan 8.360 nan 0.000 0.447 9 K N 2.410 122.817 120.400 0.012 0.000 2.349 9 K HA 0.236 4.560 4.320 0.006 0.000 0.288 9 K C 0.670 177.172 176.600 -0.163 0.000 1.058 9 K CA -0.162 55.908 56.287 -0.362 0.000 0.953 9 K CB 0.282 32.528 32.500 -0.424 0.000 0.997 9 K HN 0.630 nan 8.250 nan 0.000 0.477 10 I N 0.453 120.936 120.570 -0.145 0.000 4.139 10 I HA 0.417 4.591 4.170 0.006 0.000 0.335 10 I C 0.492 176.568 176.117 -0.070 0.000 1.327 10 I CA -0.569 60.704 61.300 -0.045 0.000 1.112 10 I CB 0.896 38.926 38.000 0.052 0.000 1.058 10 I HN 0.607 nan 8.210 nan 0.000 0.396 11 G N 1.525 110.252 108.800 -0.122 0.000 2.466 11 G HA2 0.568 4.532 3.960 0.006 0.000 0.291 11 G HA3 0.568 4.532 3.960 0.006 0.000 0.291 11 G C -2.026 172.803 174.900 -0.118 0.000 1.460 11 G CA -0.591 44.448 45.100 -0.103 0.000 0.791 11 G HN 0.408 nan 8.290 nan 0.000 0.505 12 E N -1.177 118.970 120.200 -0.090 0.000 2.412 12 E HA 0.736 5.090 4.350 0.006 0.000 0.279 12 E C -0.179 176.384 176.600 -0.062 0.000 0.984 12 E CA -0.963 55.393 56.400 -0.074 0.000 0.788 12 E CB 2.019 31.674 29.700 -0.076 0.000 1.277 12 E HN 1.195 nan 8.360 nan 0.000 0.455 13 G N -0.388 108.385 108.800 -0.045 0.000 2.866 13 G HA2 0.413 4.377 3.960 0.006 0.000 0.289 13 G HA3 0.413 4.377 3.960 0.006 0.000 0.289 13 G C 0.223 175.089 174.900 -0.056 0.000 1.396 13 G CA -0.356 44.718 45.100 -0.044 0.000 0.848 13 G HN 0.401 nan 8.290 nan 0.000 0.515 14 T N -0.563 113.943 114.554 -0.080 0.000 2.867 14 T HA -0.081 4.273 4.350 0.006 0.000 0.268 14 T C 1.076 175.589 174.700 -0.312 0.000 1.057 14 T CA 1.603 63.580 62.100 -0.204 0.000 1.136 14 T CB -0.161 68.562 68.868 -0.241 0.000 0.874 14 T HN 0.359 nan 8.240 nan 0.000 0.466 15 Y N 0.610 120.904 120.300 -0.009 0.000 2.588 15 Y HA 0.542 5.097 4.550 0.008 0.000 0.247 15 Y C 1.033 176.931 175.900 -0.004 0.000 1.157 15 Y CA -0.962 57.134 58.100 -0.006 0.000 1.215 15 Y CB 1.017 39.475 38.460 -0.003 0.000 1.245 15 Y HN 0.236 nan 8.280 nan 0.000 0.534 16 G N -0.424 108.442 108.800 0.111 0.000 2.720 16 G HA2 0.482 4.446 3.960 0.006 0.000 0.295 16 G HA3 0.482 4.446 3.960 0.006 0.000 0.295 16 G C -2.074 172.851 174.900 0.042 0.000 1.437 16 G CA -0.691 44.459 45.100 0.083 0.000 0.886 16 G HN -0.132 nan 8.290 nan 0.000 0.509 17 V N 1.036 120.985 119.914 0.058 0.000 2.483 17 V HA 0.776 4.900 4.120 0.006 0.000 0.295 17 V C -0.643 175.471 176.094 0.034 0.000 1.035 17 V CA -0.551 61.753 62.300 0.007 0.000 0.896 17 V CB 1.603 33.424 31.823 -0.002 0.000 0.986 17 V HN 0.627 nan 8.190 nan 0.000 0.447 18 V N 7.450 127.316 119.914 -0.080 0.000 2.435 18 V HA 0.529 4.653 4.120 0.006 0.000 0.290 18 V C -0.970 175.033 176.094 -0.152 0.000 1.030 18 V CA -0.493 61.800 62.300 -0.012 0.000 0.881 18 V CB 1.445 33.264 31.823 -0.007 0.000 0.983 18 V HN 0.866 nan 8.190 nan 0.000 0.445 19 Y N 2.558 122.902 120.300 0.074 0.000 2.429 19 Y HA 0.463 5.016 4.550 0.005 0.000 0.342 19 Y C 0.332 176.263 175.900 0.051 0.000 1.004 19 Y CA -0.774 57.358 58.100 0.053 0.000 1.075 19 Y CB 1.851 40.331 38.460 0.034 0.000 1.214 19 Y HN 0.521 nan 8.280 nan 0.000 0.455 20 K N 2.202 122.712 120.400 0.184 0.000 2.350 20 K HA 0.716 5.039 4.320 0.006 0.000 0.279 20 K C -1.104 175.506 176.600 0.017 0.000 1.027 20 K CA -0.087 56.219 56.287 0.031 0.000 0.969 20 K CB 0.367 32.836 32.500 -0.051 0.000 0.954 20 K HN 0.787 nan 8.250 nan 0.000 0.474 21 A N 3.842 126.618 122.820 -0.072 0.000 2.547 21 A HA 0.443 4.766 4.320 0.006 0.000 0.297 21 A C -1.508 176.076 177.584 -0.000 0.000 1.056 21 A CA -1.023 51.006 52.037 -0.014 0.000 0.688 21 A CB 1.178 20.163 19.000 -0.026 0.000 1.282 21 A HN 0.922 nan 8.150 nan 0.000 0.400 22 R N 1.912 122.446 120.500 0.056 0.000 2.445 22 R HA 0.502 4.846 4.340 0.006 0.000 0.308 22 R C -0.758 175.626 176.300 0.140 0.000 0.961 22 R CA -0.625 55.513 56.100 0.063 0.000 0.862 22 R CB 1.193 31.490 30.300 -0.005 0.000 1.144 22 R HN 0.614 nan 8.270 nan 0.000 0.447 23 N N 3.085 121.857 118.700 0.119 0.000 2.452 23 N HA -0.008 4.736 4.740 0.006 0.000 0.266 23 N C -0.122 175.304 175.510 -0.141 0.000 1.175 23 N CA 0.243 53.221 53.050 -0.119 0.000 0.945 23 N CB 1.168 39.586 38.487 -0.115 0.000 1.063 23 N HN 0.733 nan 8.380 nan 0.000 0.472 24 K N 2.869 123.148 120.400 -0.202 0.000 2.280 24 K HA -0.035 4.289 4.320 0.006 0.000 0.202 24 K C 1.323 177.850 176.600 -0.121 0.000 1.047 24 K CA 0.924 57.130 56.287 -0.134 0.000 0.942 24 K CB 0.275 32.693 32.500 -0.136 0.000 0.739 24 K HN 0.520 nan 8.250 nan 0.000 0.457 25 L N -0.252 120.879 121.223 -0.154 0.000 2.121 25 L HA -0.105 4.239 4.340 0.006 0.000 0.200 25 L C 2.607 179.428 176.870 -0.081 0.000 1.132 25 L CA 1.389 56.160 54.840 -0.114 0.000 0.782 25 L CB -0.880 41.102 42.059 -0.129 0.000 0.940 25 L HN 0.219 nan 8.230 nan 0.000 0.458 26 T N -2.278 112.227 114.554 -0.081 0.000 2.897 26 T HA -0.093 4.261 4.350 0.006 0.000 0.271 26 T C 1.537 176.220 174.700 -0.029 0.000 1.084 26 T CA 1.084 63.158 62.100 -0.044 0.000 1.123 26 T CB -0.446 68.405 68.868 -0.029 0.000 0.865 26 T HN 0.677 nan 8.240 nan 0.000 0.496 27 G N 1.851 110.629 108.800 -0.036 0.000 2.234 27 G HA2 -0.323 3.640 3.960 0.006 0.000 0.260 27 G HA3 -0.323 3.640 3.960 0.006 0.000 0.260 27 G C -0.031 174.866 174.900 -0.005 0.000 0.987 27 G CA 0.314 45.401 45.100 -0.021 0.000 0.625 27 G HN 1.105 nan 8.290 nan 0.000 0.532 28 E N 0.814 121.019 120.200 0.009 0.000 2.413 28 E HA 0.401 4.755 4.350 0.006 0.000 0.263 28 E C -0.019 176.598 176.600 0.030 0.000 1.015 28 E CA -0.357 56.061 56.400 0.030 0.000 0.916 28 E CB 1.401 31.133 29.700 0.052 0.000 0.947 28 E HN 0.236 nan 8.360 nan 0.000 0.440 29 V N 4.179 124.085 119.914 -0.014 0.000 2.461 29 V HA 0.261 4.384 4.120 0.006 0.000 0.275 29 V C 0.493 176.552 176.094 -0.058 0.000 1.047 29 V CA -0.388 61.836 62.300 -0.126 0.000 0.955 29 V CB 0.655 32.297 31.823 -0.302 0.000 0.988 29 V HN 0.636 nan 8.190 nan 0.000 0.471 30 V N 2.184 122.069 119.914 -0.049 0.000 3.141 30 V HA 1.025 5.149 4.120 0.006 0.000 0.312 30 V C -0.132 176.033 176.094 0.119 0.000 1.157 30 V CA -1.076 61.276 62.300 0.087 0.000 1.041 30 V CB 2.059 33.930 31.823 0.080 0.000 1.071 30 V HN 0.978 nan 8.190 nan 0.000 0.441 31 A N 2.035 125.018 122.820 0.272 0.000 2.260 31 A HA 0.830 5.154 4.320 0.006 0.000 0.314 31 A C -0.929 176.790 177.584 0.225 0.000 1.257 31 A CA -0.447 51.770 52.037 0.300 0.000 0.871 31 A CB 0.709 19.918 19.000 0.348 0.000 1.166 31 A HN 0.980 nan 8.150 nan 0.000 0.522 32 L N 2.120 123.436 121.223 0.155 0.000 2.295 32 L HA 0.499 4.843 4.340 0.006 0.000 0.285 32 L C 0.191 177.215 176.870 0.256 0.000 1.035 32 L CA 0.040 54.939 54.840 0.098 0.000 0.806 32 L CB 1.524 43.562 42.059 -0.035 0.000 1.214 32 L HN 0.694 nan 8.230 nan 0.000 0.426 33 K N 4.630 125.202 120.400 0.287 0.000 2.483 33 K HA 0.319 4.643 4.320 0.006 0.000 0.256 33 K C -0.841 175.897 176.600 0.230 0.000 0.961 33 K CA -0.667 55.793 56.287 0.289 0.000 0.873 33 K CB 0.895 33.631 32.500 0.392 0.000 1.107 33 K HN 0.471 nan 8.250 nan 0.000 0.432 34 K N 5.931 126.462 120.400 0.218 0.000 2.258 34 K HA 0.188 4.511 4.320 0.006 0.000 0.284 34 K C 0.721 177.309 176.600 -0.021 0.000 1.051 34 K CA -0.534 55.770 56.287 0.028 0.000 0.923 34 K CB 0.707 33.306 32.500 0.164 0.000 1.046 34 K HN 0.543 nan 8.250 nan 0.000 0.474 35 I N 3.228 123.717 120.570 -0.135 0.000 2.731 35 I HA -0.008 4.165 4.170 0.006 0.000 0.235 35 I C 1.345 177.447 176.117 -0.025 0.000 1.064 35 I CA 0.802 62.067 61.300 -0.059 0.000 1.439 35 I CB -0.524 37.415 38.000 -0.101 0.000 1.255 35 I HN 0.692 nan 8.210 nan 0.000 0.446 46 S N -0.631 115.083 115.700 0.024 0.000 2.502 46 S HA -0.017 4.457 4.470 0.006 0.000 0.228 46 S C 1.619 176.227 174.600 0.013 0.000 1.061 46 S CA 1.467 59.683 58.200 0.027 0.000 0.935 46 S CB 0.328 63.541 63.200 0.020 0.000 0.809 46 S HN 0.394 nan 8.310 nan 0.000 0.510 47 T N 1.244 115.799 114.554 0.002 0.000 2.904 47 T HA 0.116 4.469 4.350 0.006 0.000 0.267 47 T C 1.770 176.466 174.700 -0.007 0.000 1.059 47 T CA 1.511 63.609 62.100 -0.002 0.000 1.137 47 T CB -0.479 68.387 68.868 -0.003 0.000 0.879 47 T HN 0.370 nan 8.240 nan 0.000 0.467 48 A N 1.728 124.539 122.820 -0.016 0.000 1.933 48 A HA 0.051 4.375 4.320 0.006 0.000 0.218 48 A C 2.282 179.853 177.584 -0.020 0.000 1.175 48 A CA 1.226 53.246 52.037 -0.027 0.000 0.628 48 A CB -0.650 18.319 19.000 -0.052 0.000 0.814 48 A HN 0.550 nan 8.150 nan 0.000 0.444 49 I N 0.103 120.668 120.570 -0.007 0.000 2.127 49 I HA -0.278 3.896 4.170 0.006 0.000 0.241 49 I C 2.645 178.762 176.117 -0.000 0.000 1.075 49 I CA 1.784 63.088 61.300 0.006 0.000 1.334 49 I CB -1.252 36.773 38.000 0.042 0.000 1.040 49 I HN 0.423 nan 8.210 nan 0.000 0.405 50 R N 0.373 120.873 120.500 -0.000 0.000 2.070 50 R HA -0.228 4.116 4.340 0.006 0.000 0.233 50 R C 2.177 178.470 176.300 -0.012 0.000 1.137 50 R CA 1.596 57.693 56.100 -0.005 0.000 0.945 50 R CB -0.541 29.756 30.300 -0.004 0.000 0.845 50 R HN 0.297 nan 8.270 nan 0.000 0.430 51 E N 1.284 121.478 120.200 -0.011 0.000 2.049 51 E HA -0.193 4.161 4.350 0.006 0.000 0.198 51 E C 1.860 178.449 176.600 -0.018 0.000 1.007 51 E CA 1.421 57.814 56.400 -0.011 0.000 0.809 51 E CB -0.242 29.455 29.700 -0.005 0.000 0.749 51 E HN 0.258 nan 8.360 nan 0.000 0.450 52 I N -0.042 120.515 120.570 -0.020 0.000 2.208 52 I HA -0.278 3.896 4.170 0.006 0.000 0.245 52 I C 2.292 178.385 176.117 -0.040 0.000 1.097 52 I CA 1.373 62.656 61.300 -0.028 0.000 1.363 52 I CB -0.151 37.829 38.000 -0.034 0.000 1.051 52 I HN 0.053 nan 8.210 nan 0.000 0.413 53 S N 0.140 115.821 115.700 -0.032 0.000 2.453 53 S HA -0.015 4.459 4.470 0.006 0.000 0.231 53 S C 1.814 176.392 174.600 -0.037 0.000 1.005 53 S CA 0.657 58.838 58.200 -0.033 0.000 0.949 53 S CB -0.068 63.120 63.200 -0.019 0.000 0.774 53 S HN 0.246 nan 8.310 nan 0.000 0.510 54 L N 1.128 122.329 121.223 -0.037 0.000 2.217 54 L HA 0.132 4.476 4.340 0.006 0.000 0.211 54 L C 1.824 178.655 176.870 -0.065 0.000 1.107 54 L CA 1.270 56.083 54.840 -0.045 0.000 0.783 54 L CB -1.242 40.795 42.059 -0.037 0.000 0.919 54 L HN 0.357 nan 8.230 nan 0.000 0.442 55 L N -1.010 120.169 121.223 -0.073 0.000 2.376 55 L HA -0.136 4.208 4.340 0.006 0.000 0.219 55 L C 2.475 179.287 176.870 -0.097 0.000 1.133 55 L CA 0.508 55.279 54.840 -0.115 0.000 0.816 55 L CB -0.362 41.619 42.059 -0.131 0.000 0.933 55 L HN 0.172 nan 8.230 nan 0.000 0.449 56 K N 0.197 120.554 120.400 -0.071 0.000 2.147 56 K HA -0.140 4.184 4.320 0.006 0.000 0.205 56 K C 1.818 178.392 176.600 -0.043 0.000 1.049 56 K CA 0.977 57.229 56.287 -0.058 0.000 0.936 56 K CB 0.044 32.513 32.500 -0.052 0.000 0.722 56 K HN 0.280 nan 8.250 nan 0.000 0.446 57 E N 0.618 120.791 120.200 -0.046 0.000 2.338 57 E HA -0.109 4.245 4.350 0.006 0.000 0.197 57 E C 0.495 177.087 176.600 -0.014 0.000 1.007 57 E CA 0.149 56.527 56.400 -0.037 0.000 0.849 57 E CB -0.325 29.340 29.700 -0.057 0.000 0.774 57 E HN 0.063 nan 8.360 nan 0.000 0.506 58 L N 2.869 124.085 121.223 -0.012 0.000 2.600 58 L HA 0.023 4.367 4.340 0.006 0.000 0.278 58 L C 0.234 177.137 176.870 0.056 0.000 1.139 58 L CA 0.467 55.357 54.840 0.082 0.000 0.933 58 L CB -0.366 41.688 42.059 -0.008 0.000 1.266 58 L HN -0.037 nan 8.230 nan 0.000 0.471 59 N N 3.973 122.706 118.700 0.055 0.000 2.564 59 N HA 0.274 5.017 4.740 0.006 0.000 0.248 59 N C -1.269 174.026 175.510 -0.359 0.000 0.986 59 N CA -0.589 52.407 53.050 -0.090 0.000 0.921 59 N CB 0.480 38.947 38.487 -0.034 0.000 1.136 59 N HN 0.690 nan 8.380 nan 0.000 0.509 60 H N 2.915 121.716 119.070 -0.449 0.000 3.038 60 H HA 0.324 4.883 4.556 0.006 0.000 0.362 60 H C -2.038 173.142 175.328 -0.247 0.000 1.167 60 H CA -1.336 54.382 56.048 -0.550 0.000 1.197 60 H CB 2.186 31.392 29.762 -0.927 0.000 1.840 60 H HN 0.320 nan 8.280 nan 0.000 0.540 61 P HA -0.075 nan 4.420 nan 0.000 0.220 61 P C -0.097 177.192 177.300 -0.018 0.000 1.148 61 P CA 1.117 64.084 63.100 -0.223 0.000 0.803 61 P CB 0.314 31.843 31.700 -0.285 0.000 0.782 62 N N -0.677 118.157 118.700 0.224 0.000 2.268 62 N HA 0.184 4.928 4.740 0.006 0.000 0.204 62 N C 0.112 175.723 175.510 0.169 0.000 1.124 62 N CA -0.018 53.153 53.050 0.202 0.000 0.838 62 N CB -0.030 38.577 38.487 0.199 0.000 0.994 62 N HN 0.194 nan 8.380 nan 0.000 0.489 63 I N 0.839 121.517 120.570 0.181 0.000 2.406 63 I HA 0.217 4.391 4.170 0.006 0.000 0.290 63 I C -0.174 176.030 176.117 0.146 0.000 0.999 63 I CA -1.109 60.306 61.300 0.193 0.000 1.124 63 I CB 1.988 40.110 38.000 0.202 0.000 1.289 63 I HN -0.236 nan 8.210 nan 0.000 0.441 64 V N 6.591 126.606 119.914 0.168 0.000 2.509 64 V HA -0.073 4.050 4.120 0.006 0.000 0.297 64 V C 0.732 176.949 176.094 0.205 0.000 1.014 64 V CA 0.169 62.558 62.300 0.148 0.000 1.127 64 V CB 0.292 32.176 31.823 0.103 0.000 0.925 64 V HN 0.668 nan 8.190 nan 0.000 0.480 65 K N 4.923 125.420 120.400 0.161 0.000 2.339 65 K HA 0.216 4.540 4.320 0.006 0.000 0.286 65 K C -0.504 176.199 176.600 0.171 0.000 1.050 65 K CA -0.810 55.552 56.287 0.126 0.000 0.956 65 K CB 0.738 33.277 32.500 0.065 0.000 0.990 65 K HN 0.485 nan 8.250 nan 0.000 0.475 66 L N 6.863 128.134 121.223 0.080 0.000 2.407 66 L HA 0.093 4.436 4.340 0.006 0.000 0.282 66 L C 0.586 177.395 176.870 -0.101 0.000 1.110 66 L CA 0.423 55.189 54.840 -0.124 0.000 0.863 66 L CB 0.241 42.202 42.059 -0.164 0.000 1.207 66 L HN 0.829 nan 8.230 nan 0.000 0.454 67 L N 3.062 124.224 121.223 -0.101 0.000 2.034 67 L HA 0.114 4.458 4.340 0.006 0.000 0.203 67 L C 0.468 177.308 176.870 -0.051 0.000 1.074 67 L CA 0.991 55.807 54.840 -0.039 0.000 0.748 67 L CB -0.134 41.931 42.059 0.010 0.000 0.905 67 L HN 0.593 nan 8.230 nan 0.000 0.439 68 D N -1.655 118.695 120.400 -0.082 0.000 2.596 68 D HA 0.456 5.099 4.640 0.006 0.000 0.234 68 D C -1.295 174.948 176.300 -0.095 0.000 1.181 68 D CA -0.270 53.700 54.000 -0.051 0.000 0.856 68 D CB 3.558 44.376 40.800 0.030 0.000 1.498 68 D HN -0.304 nan 8.370 nan 0.000 0.446 69 V N 1.778 121.664 119.914 -0.047 0.000 2.495 69 V HA 0.538 4.662 4.120 0.006 0.000 0.298 69 V C -0.084 176.033 176.094 0.039 0.000 1.031 69 V CA -0.617 61.662 62.300 -0.035 0.000 0.871 69 V CB 1.765 33.566 31.823 -0.037 0.000 0.988 69 V HN 0.384 nan 8.190 nan 0.000 0.432 70 I N 3.619 124.239 120.570 0.083 0.000 2.468 70 I HA 0.369 4.543 4.170 0.006 0.000 0.284 70 I C -0.621 175.625 176.117 0.214 0.000 1.038 70 I CA -0.336 61.060 61.300 0.160 0.000 1.083 70 I CB 1.598 39.711 38.000 0.188 0.000 1.223 70 I HN 0.700 nan 8.210 nan 0.000 0.443 71 H N 5.102 124.225 119.070 0.088 0.000 2.690 71 H HA 0.397 4.957 4.556 0.006 0.000 0.280 71 H C -0.836 174.538 175.328 0.076 0.000 1.138 71 H CA -0.231 55.854 56.048 0.061 0.000 1.241 71 H CB 0.756 30.532 29.762 0.023 0.000 1.394 71 H HN 0.444 nan 8.280 nan 0.000 0.489 72 T N 5.305 120.066 114.554 0.345 0.000 2.779 72 T HA -0.005 4.349 4.350 0.006 0.000 0.280 72 T C -0.423 174.402 174.700 0.209 0.000 0.987 72 T CA -0.964 61.281 62.100 0.241 0.000 0.966 72 T CB 0.961 69.981 68.868 0.253 0.000 0.933 72 T HN 0.762 nan 8.240 nan 0.000 0.442 73 E N 4.027 124.302 120.200 0.126 0.000 1.544 73 E HA -0.338 4.015 4.350 0.006 0.000 0.167 73 E C -0.526 176.138 176.600 0.107 0.000 1.106 73 E CA 0.381 56.832 56.400 0.084 0.000 0.507 73 E CB -1.635 28.098 29.700 0.056 0.000 1.038 73 E HN 0.733 nan 8.360 nan 0.000 0.263 74 N N 1.106 119.917 118.700 0.185 0.000 3.923 74 N HA -0.190 4.554 4.740 0.006 0.000 0.306 74 N C -0.637 174.899 175.510 0.044 0.000 2.133 74 N CA 1.703 54.852 53.050 0.165 0.000 2.838 74 N CB -0.256 38.289 38.487 0.097 0.000 0.433 74 N HN 0.667 nan 8.380 nan 0.000 0.727 75 K N -0.013 120.342 120.400 -0.075 0.000 1.118 75 K HA -0.030 4.294 4.320 0.006 0.000 1.059 75 K C -1.624 174.754 176.600 -0.370 0.000 0.565 75 K CA -0.426 55.713 56.287 -0.245 0.000 0.768 75 K CB -0.190 32.166 32.500 -0.240 0.000 3.533 75 K HN 0.374 nan 8.250 nan 0.000 0.100 76 L N 5.146 126.111 121.223 -0.430 0.000 2.257 76 L HA 0.480 4.823 4.340 0.006 0.000 0.290 76 L C -1.262 175.403 176.870 -0.342 0.000 1.044 76 L CA -0.027 54.583 54.840 -0.384 0.000 0.810 76 L CB 0.295 42.149 42.059 -0.342 0.000 1.193 76 L HN 0.387 nan 8.230 nan 0.000 0.425 77 Y N 5.619 125.875 120.300 -0.073 0.000 2.335 77 Y HA 0.509 5.062 4.550 0.005 0.000 0.339 77 Y C -0.251 175.583 175.900 -0.110 0.000 0.987 77 Y CA -0.439 57.621 58.100 -0.066 0.000 1.140 77 Y CB 1.184 39.605 38.460 -0.064 0.000 1.173 77 Y HN 0.391 nan 8.280 nan 0.000 0.486 78 L N 4.651 125.891 121.223 0.028 0.000 2.296 78 L HA 0.584 4.928 4.340 0.006 0.000 0.286 78 L C -0.838 175.862 176.870 -0.284 0.000 1.023 78 L CA -1.039 53.680 54.840 -0.201 0.000 0.812 78 L CB 1.349 43.260 42.059 -0.247 0.000 1.223 78 L HN 0.285 nan 8.230 nan 0.000 0.421 79 V N 3.945 123.617 119.914 -0.404 0.000 2.334 79 V HA 0.419 4.543 4.120 0.006 0.000 0.281 79 V C -0.367 175.521 176.094 -0.344 0.000 1.016 79 V CA -0.306 61.822 62.300 -0.288 0.000 0.832 79 V CB 1.038 32.731 31.823 -0.216 0.000 0.999 79 V HN 0.383 nan 8.190 nan 0.000 0.439 80 F N 2.246 122.207 119.950 0.019 0.000 2.507 80 F HA 0.468 4.998 4.527 0.006 0.000 0.327 80 F C 0.762 176.605 175.800 0.072 0.000 1.068 80 F CA -0.989 57.039 58.000 0.046 0.000 0.965 80 F CB 1.258 40.289 39.000 0.053 0.000 1.192 80 F HN 0.617 nan 8.300 nan 0.000 0.476 81 E N 1.610 121.976 120.200 0.278 0.000 2.437 81 E HA 0.006 4.360 4.350 0.006 0.000 0.263 81 E C -1.450 175.288 176.600 0.229 0.000 1.030 81 E CA -0.223 56.302 56.400 0.208 0.000 0.934 81 E CB 0.641 30.426 29.700 0.142 0.000 0.943 81 E HN 0.485 nan 8.360 nan 0.000 0.444 82 F N 4.371 124.352 119.950 0.052 0.000 2.415 82 F HA 0.367 4.897 4.527 0.005 0.000 0.348 82 F C -1.008 174.781 175.800 -0.018 0.000 1.119 82 F CA -0.843 57.159 58.000 0.003 0.000 1.069 82 F CB 0.741 39.726 39.000 -0.025 0.000 1.124 82 F HN 0.356 nan 8.300 nan 0.000 0.472 83 L N 6.187 126.942 121.223 -0.780 0.000 2.341 83 L HA 0.249 4.592 4.340 0.006 0.000 0.267 83 L C 0.302 176.675 176.870 -0.827 0.000 1.009 83 L CA -0.661 53.859 54.840 -0.534 0.000 0.819 83 L CB 1.874 43.754 42.059 -0.298 0.000 1.323 83 L HN 0.742 nan 8.230 nan 0.000 0.425 84 H N 0.196 119.022 119.070 -0.407 0.000 2.548 84 H HA 0.183 4.743 4.556 0.006 0.000 0.265 84 H C 0.086 175.302 175.328 -0.185 0.000 0.969 84 H CA 0.486 56.372 56.048 -0.270 0.000 1.155 84 H CB 0.823 30.559 29.762 -0.043 0.000 1.394 84 H HN 0.483 nan 8.280 nan 0.000 0.570 85 Q N 0.411 120.147 119.800 -0.108 0.000 2.527 85 Q HA 0.157 4.501 4.340 0.006 0.000 0.280 85 Q C -1.776 174.159 176.000 -0.108 0.000 0.977 85 Q CA -1.008 54.756 55.803 -0.066 0.000 0.837 85 Q CB 1.702 30.438 28.738 -0.004 0.000 1.454 85 Q HN 0.293 nan 8.270 nan 0.000 0.387 86 D N 0.906 121.265 120.400 -0.069 0.000 2.384 86 D HA 0.197 4.841 4.640 0.006 0.000 0.250 86 D C 0.371 176.666 176.300 -0.008 0.000 1.029 86 D CA -0.684 53.270 54.000 -0.076 0.000 0.990 86 D CB 0.871 41.618 40.800 -0.088 0.000 1.175 86 D HN 0.474 nan 8.370 nan 0.000 0.532 87 L N 0.213 121.420 121.223 -0.027 0.000 2.156 87 L HA 0.060 4.404 4.340 0.006 0.000 0.208 87 L C 2.130 179.060 176.870 0.100 0.000 1.095 87 L CA 1.548 56.422 54.840 0.056 0.000 0.770 87 L CB -0.615 41.432 42.059 -0.019 0.000 0.914 87 L HN 0.616 nan 8.230 nan 0.000 0.439 88 K N -0.250 120.171 120.400 0.035 0.000 2.026 88 K HA -0.271 4.052 4.320 0.006 0.000 0.208 88 K C 2.288 178.923 176.600 0.057 0.000 1.048 88 K CA 1.792 58.103 56.287 0.040 0.000 0.929 88 K CB -0.099 32.408 32.500 0.012 0.000 0.713 88 K HN 0.244 nan 8.250 nan 0.000 0.439 89 K N -0.370 120.069 120.400 0.064 0.000 2.097 89 K HA -0.165 4.158 4.320 0.006 0.000 0.206 89 K C 2.001 178.685 176.600 0.140 0.000 1.049 89 K CA 1.325 57.660 56.287 0.079 0.000 0.933 89 K CB -0.205 32.335 32.500 0.066 0.000 0.717 89 K HN 0.122 nan 8.250 nan 0.000 0.442 90 F N 1.106 121.066 119.950 0.015 0.000 2.206 90 F HA -0.030 4.500 4.527 0.006 0.000 0.298 90 F C 1.867 177.697 175.800 0.051 0.000 1.090 90 F CA 1.221 59.246 58.000 0.041 0.000 1.323 90 F CB -0.100 38.940 39.000 0.065 0.000 1.028 90 F HN -0.023 nan 8.300 nan 0.000 0.492 91 M N -0.075 119.501 119.600 -0.040 0.000 2.117 91 M HA -0.213 4.271 4.480 0.006 0.000 0.262 91 M C 1.742 177.977 176.300 -0.109 0.000 1.065 91 M CA 1.801 57.028 55.300 -0.123 0.000 1.114 91 M CB -0.553 32.044 32.600 -0.006 0.000 1.361 91 M HN 0.020 nan 8.290 nan 0.000 0.408 92 D N 0.592 120.968 120.400 -0.040 0.000 2.117 92 D HA -0.095 4.548 4.640 0.006 0.000 0.197 92 D C 1.928 178.196 176.300 -0.053 0.000 0.987 92 D CA 1.596 55.579 54.000 -0.029 0.000 0.829 92 D CB -0.293 40.510 40.800 0.004 0.000 0.961 92 D HN 0.337 nan 8.370 nan 0.000 0.460 93 A N 0.387 123.173 122.820 -0.056 0.000 2.019 93 A HA -0.084 4.240 4.320 0.006 0.000 0.219 93 A C 2.051 179.555 177.584 -0.133 0.000 1.164 93 A CA 1.234 53.235 52.037 -0.061 0.000 0.644 93 A CB -0.122 18.884 19.000 0.010 0.000 0.805 93 A HN 0.142 nan 8.150 nan 0.000 0.449 94 S N -0.485 115.068 115.700 -0.244 0.000 2.582 94 S HA 0.426 4.899 4.470 0.006 0.000 0.234 94 S C 1.680 176.184 174.600 -0.161 0.000 0.961 94 S CA 0.286 58.330 58.200 -0.259 0.000 0.953 94 S CB 0.274 63.189 63.200 -0.475 0.000 0.800 94 S HN 0.714 nan 8.310 nan 0.000 0.471 95 A N 1.911 124.662 122.820 -0.116 0.000 1.940 95 A HA -0.058 4.265 4.320 0.006 0.000 0.219 95 A C 1.872 179.415 177.584 -0.068 0.000 1.176 95 A CA 1.329 53.317 52.037 -0.081 0.000 0.631 95 A CB -0.510 18.456 19.000 -0.057 0.000 0.814 95 A HN 0.531 nan 8.150 nan 0.000 0.446 96 L N -2.279 118.907 121.223 -0.062 0.000 2.202 96 L HA 0.006 4.350 4.340 0.006 0.000 0.205 96 L C 2.647 179.488 176.870 -0.049 0.000 1.083 96 L CA 1.523 56.333 54.840 -0.049 0.000 0.790 96 L CB -0.492 41.543 42.059 -0.041 0.000 0.942 96 L HN 0.441 nan 8.230 nan 0.000 0.452 97 T N -1.059 113.461 114.554 -0.056 0.000 3.040 97 T HA 0.317 4.671 4.350 0.006 0.000 0.252 97 T C 0.762 175.432 174.700 -0.051 0.000 1.064 97 T CA 0.696 62.768 62.100 -0.047 0.000 1.110 97 T CB 0.026 68.871 68.868 -0.038 0.000 0.921 97 T HN 0.507 nan 8.240 nan 0.000 0.480 98 G N 1.255 110.011 108.800 -0.073 0.000 2.895 98 G HA2 -0.108 3.856 3.960 0.006 0.000 0.686 98 G HA3 -0.108 3.856 3.960 0.006 0.000 0.686 98 G C -0.576 174.280 174.900 -0.074 0.000 1.108 98 G CA -0.530 44.527 45.100 -0.072 0.000 0.761 98 G HN 0.560 nan 8.290 nan 0.000 0.611 99 I N 3.157 123.678 120.570 -0.083 0.000 2.598 99 I HA 0.160 4.333 4.170 0.006 0.000 0.284 99 I C -1.467 174.660 176.117 0.017 0.000 1.140 99 I CA -1.418 59.862 61.300 -0.034 0.000 1.420 99 I CB 0.634 38.645 38.000 0.019 0.000 1.387 99 I HN 0.234 nan 8.210 nan 0.000 0.553 100 P HA -0.044 nan 4.420 nan 0.000 0.265 100 P C 0.600 177.918 177.300 0.029 0.000 1.193 100 P CA -0.295 62.818 63.100 0.022 0.000 0.765 100 P CB 0.662 32.372 31.700 0.016 0.000 0.823 101 L N 7.347 128.594 121.223 0.040 0.000 2.021 101 L HA -0.151 4.193 4.340 0.006 0.000 0.215 101 L C -0.945 175.947 176.870 0.035 0.000 1.074 101 L CA 2.609 57.492 54.840 0.073 0.000 0.760 101 L CB -2.115 39.990 42.059 0.077 0.000 0.889 101 L HN 0.378 nan 8.230 nan 0.000 0.433 102 P HA -0.196 nan 4.420 nan 0.000 0.216 102 P C 1.908 179.163 177.300 -0.076 0.000 1.150 102 P CA 1.370 64.436 63.100 -0.057 0.000 0.843 102 P CB -0.120 31.546 31.700 -0.058 0.000 0.787 103 L N -1.150 120.019 121.223 -0.090 0.000 2.131 103 L HA -0.008 4.336 4.340 0.006 0.000 0.206 103 L C 2.182 178.900 176.870 -0.253 0.000 1.087 103 L CA 1.407 56.105 54.840 -0.238 0.000 0.767 103 L CB -1.087 40.830 42.059 -0.236 0.000 0.917 103 L HN -0.154 nan 8.230 nan 0.000 0.441 104 I N -0.249 120.317 120.570 -0.007 0.000 2.163 104 I HA -0.360 3.814 4.170 0.006 0.000 0.243 104 I C 2.554 178.812 176.117 0.235 0.000 1.085 104 I CA 1.742 63.156 61.300 0.190 0.000 1.347 104 I CB -0.434 37.744 38.000 0.296 0.000 1.044 104 I HN 0.292 nan 8.210 nan 0.000 0.408 105 K N 0.547 121.051 120.400 0.174 0.000 2.032 105 K HA -0.236 4.088 4.320 0.006 0.000 0.209 105 K C 2.391 179.137 176.600 0.244 0.000 1.048 105 K CA 1.970 58.359 56.287 0.171 0.000 0.927 105 K CB -0.178 32.242 32.500 -0.133 0.000 0.712 105 K HN 0.157 nan 8.250 nan 0.000 0.441 106 S N -0.554 115.202 115.700 0.094 0.000 2.353 106 S HA -0.178 4.296 4.470 0.006 0.000 0.222 106 S C 1.935 176.691 174.600 0.259 0.000 1.035 106 S CA 1.176 59.441 58.200 0.107 0.000 1.025 106 S CB -0.464 62.723 63.200 -0.022 0.000 0.902 106 S HN 0.392 nan 8.310 nan 0.000 0.440 107 Y N 1.266 121.641 120.300 0.124 0.000 2.081 107 Y HA -0.103 4.450 4.550 0.006 0.000 0.280 107 Y C 2.413 178.363 175.900 0.083 0.000 1.163 107 Y CA 0.935 59.093 58.100 0.097 0.000 1.135 107 Y CB -1.427 37.099 38.460 0.111 0.000 0.970 107 Y HN 0.300 nan 8.280 nan 0.000 0.498 108 L N -0.734 120.659 121.223 0.283 0.000 2.012 108 L HA -0.242 4.102 4.340 0.006 0.000 0.210 108 L C 2.305 179.218 176.870 0.072 0.000 1.073 108 L CA 1.572 56.501 54.840 0.148 0.000 0.748 108 L CB -1.314 40.788 42.059 0.072 0.000 0.891 108 L HN 0.147 nan 8.230 nan 0.000 0.431 109 F N 0.202 120.084 119.950 -0.113 0.000 2.091 109 F HA -0.331 4.200 4.527 0.006 0.000 0.299 109 F C 2.555 178.221 175.800 -0.223 0.000 1.103 109 F CA 2.262 59.978 58.000 -0.473 0.000 1.228 109 F CB -0.298 38.417 39.000 -0.476 0.000 0.984 109 F HN 0.256 nan 8.300 nan 0.000 0.477 110 Q N -0.681 119.148 119.800 0.049 0.000 2.079 110 Q HA -0.189 4.155 4.340 0.006 0.000 0.200 110 Q C 2.136 178.097 176.000 -0.065 0.000 0.974 110 Q CA 1.347 57.160 55.803 0.017 0.000 0.840 110 Q CB -0.323 28.488 28.738 0.120 0.000 0.898 110 Q HN 0.327 nan 8.270 nan 0.000 0.430 111 L N 0.346 121.532 121.223 -0.061 0.000 2.056 111 L HA -0.154 4.190 4.340 0.006 0.000 0.207 111 L C 2.076 178.857 176.870 -0.149 0.000 1.078 111 L CA 1.560 56.343 54.840 -0.094 0.000 0.749 111 L CB -0.757 41.259 42.059 -0.073 0.000 0.901 111 L HN 0.241 nan 8.230 nan 0.000 0.433 112 L N -1.329 119.779 121.223 -0.191 0.000 2.131 112 L HA -0.255 4.089 4.340 0.006 0.000 0.210 112 L C 2.574 179.269 176.870 -0.290 0.000 1.092 112 L CA 1.027 55.724 54.840 -0.238 0.000 0.759 112 L CB -0.418 41.463 42.059 -0.297 0.000 0.903 112 L HN 0.405 nan 8.230 nan 0.000 0.435 113 Q N -0.460 119.136 119.800 -0.340 0.000 2.079 113 Q HA -0.142 4.202 4.340 0.006 0.000 0.200 113 Q C 2.335 178.156 176.000 -0.299 0.000 0.974 113 Q CA 1.422 57.066 55.803 -0.265 0.000 0.840 113 Q CB -0.383 28.260 28.738 -0.159 0.000 0.898 113 Q HN 0.614 nan 8.270 nan 0.000 0.430 114 G N 1.279 109.915 108.800 -0.273 0.000 2.459 114 G HA2 -0.250 3.714 3.960 0.006 0.000 0.217 114 G HA3 -0.250 3.714 3.960 0.006 0.000 0.217 114 G C 1.434 176.208 174.900 -0.209 0.000 1.183 114 G CA 0.632 45.541 45.100 -0.319 0.000 0.776 114 G HN 0.166 nan 8.290 nan 0.000 0.552 115 L N 0.653 121.738 121.223 -0.231 0.000 2.017 115 L HA -0.122 4.222 4.340 0.006 0.000 0.208 115 L C 3.482 180.121 176.870 -0.385 0.000 1.073 115 L CA 1.195 55.789 54.840 -0.411 0.000 0.745 115 L CB -0.660 41.163 42.059 -0.392 0.000 0.894 115 L HN 0.343 nan 8.230 nan 0.000 0.432 116 A N 0.007 122.706 122.820 -0.200 0.000 1.917 116 A HA -0.300 4.024 4.320 0.006 0.000 0.219 116 A C 2.179 179.727 177.584 -0.059 0.000 1.182 116 A CA 1.855 53.837 52.037 -0.092 0.000 0.633 116 A CB -0.917 18.030 19.000 -0.089 0.000 0.819 116 A HN 0.402 nan 8.150 nan 0.000 0.448 117 F N 0.286 120.107 119.950 -0.214 0.000 2.069 117 F HA -0.257 4.274 4.527 0.006 0.000 0.298 117 F C 2.570 178.370 175.800 -0.000 0.000 1.113 117 F CA 1.949 59.868 58.000 -0.134 0.000 1.214 117 F CB -0.670 38.163 39.000 -0.278 0.000 0.978 117 F HN 0.307 nan 8.300 nan 0.000 0.474 118 C N -0.007 119.358 119.300 0.108 0.000 2.432 118 C HA -0.192 4.272 4.460 0.006 0.000 0.277 118 C C 2.670 177.744 174.990 0.141 0.000 1.249 118 C CA 1.531 60.645 59.018 0.160 0.000 1.725 118 C CB -1.721 26.192 27.740 0.288 0.000 2.028 118 C HN 0.552 nan 8.230 nan 0.000 0.477 119 H N 0.508 119.594 119.070 0.026 0.000 2.421 119 H HA -0.131 4.429 4.556 0.006 0.000 0.298 119 H C 2.411 177.689 175.328 -0.083 0.000 1.087 119 H CA 1.467 57.516 56.048 0.002 0.000 1.330 119 H CB -0.055 29.719 29.762 0.021 0.000 1.388 119 H HN 0.596 nan 8.280 nan 0.000 0.526 120 S N 0.094 115.738 115.700 -0.092 0.000 2.515 120 S HA -0.124 4.350 4.470 0.006 0.000 0.231 120 S C 1.041 175.410 174.600 -0.384 0.000 0.987 120 S CA 0.789 58.833 58.200 -0.259 0.000 0.936 120 S CB -0.256 62.722 63.200 -0.370 0.000 0.766 120 S HN 0.543 nan 8.310 nan 0.000 0.528 121 H N 0.834 119.800 119.070 -0.173 0.000 2.487 121 H HA 0.458 5.018 4.556 0.006 0.000 0.290 121 H C 0.074 175.365 175.328 -0.061 0.000 1.081 121 H CA -0.552 55.400 56.048 -0.161 0.000 1.116 121 H CB 0.133 29.731 29.762 -0.273 0.000 1.560 121 H HN 0.241 nan 8.280 nan 0.000 0.548 122 R N -0.174 120.361 120.500 0.059 0.000 3.516 122 R HA -0.137 4.207 4.340 0.006 0.000 0.271 122 R C -1.098 175.258 176.300 0.093 0.000 1.098 122 R CA 0.330 56.464 56.100 0.056 0.000 0.732 122 R CB -1.912 28.404 30.300 0.027 0.000 1.152 122 R HN 0.070 nan 8.270 nan 0.000 0.455 123 V N 2.084 122.094 119.914 0.159 0.000 2.417 123 V HA 0.476 4.600 4.120 0.006 0.000 0.291 123 V C 0.417 176.724 176.094 0.355 0.000 1.024 123 V CA -0.745 61.676 62.300 0.202 0.000 0.861 123 V CB 1.718 33.635 31.823 0.158 0.000 0.985 123 V HN 0.169 nan 8.190 nan 0.000 0.436 124 L N 2.392 123.809 121.223 0.323 0.000 2.331 124 L HA 0.611 4.955 4.340 0.006 0.000 0.275 124 L C 1.315 178.452 176.870 0.445 0.000 1.022 124 L CA -0.764 54.323 54.840 0.411 0.000 0.812 124 L CB 1.099 43.322 42.059 0.274 0.000 1.257 124 L HN 0.587 nan 8.230 nan 0.000 0.435 125 H N 2.415 121.662 119.070 0.295 0.000 2.299 125 H HA -0.043 4.516 4.556 0.006 0.000 0.302 125 H C 0.958 176.338 175.328 0.087 0.000 1.078 125 H CA 2.250 58.304 56.048 0.010 0.000 1.323 125 H CB 0.472 30.008 29.762 -0.377 0.000 1.381 125 H HN 0.800 nan 8.280 nan 0.000 0.498 126 R N -1.013 119.689 120.500 0.336 0.000 3.385 126 R HA -0.128 4.215 4.340 0.006 0.000 0.368 126 R C -0.474 175.970 176.300 0.239 0.000 0.508 126 R CA 1.593 57.861 56.100 0.279 0.000 1.497 126 R CB -1.354 29.105 30.300 0.266 0.000 1.814 126 R HN 0.462 nan 8.270 nan 0.000 0.356 127 D N 1.078 121.690 120.400 0.353 0.000 2.886 127 D HA 0.209 4.852 4.640 0.006 0.000 0.355 127 D C -0.219 176.171 176.300 0.150 0.000 1.274 127 D CA -0.264 53.876 54.000 0.233 0.000 0.836 127 D CB 0.217 41.109 40.800 0.154 0.000 1.109 127 D HN 0.143 nan 8.370 nan 0.000 0.488 128 L N 1.514 122.704 121.223 -0.055 0.000 2.410 128 L HA 0.216 4.559 4.340 0.006 0.000 0.273 128 L C 0.522 177.209 176.870 -0.304 0.000 1.152 128 L CA 0.551 55.164 54.840 -0.377 0.000 0.855 128 L CB 0.544 42.402 42.059 -0.335 0.000 1.129 128 L HN 0.256 nan 8.230 nan 0.000 0.463 129 K N 2.497 122.638 120.400 -0.432 0.000 2.597 129 K HA 0.376 4.700 4.320 0.006 0.000 0.282 129 K C -2.775 173.542 176.600 -0.472 0.000 0.975 129 K CA -1.492 54.389 56.287 -0.677 0.000 0.867 129 K CB 1.330 33.514 32.500 -0.528 0.000 1.465 129 K HN -0.033 nan 8.250 nan 0.000 0.417 130 P HA -0.213 nan 4.420 nan 0.000 0.217 130 P C 0.837 178.037 177.300 -0.167 0.000 1.148 130 P CA 1.435 64.402 63.100 -0.223 0.000 0.834 130 P CB 0.162 31.794 31.700 -0.113 0.000 0.783 131 Q N -1.492 118.206 119.800 -0.170 0.000 2.369 131 Q HA -0.061 4.282 4.340 0.006 0.000 0.206 131 Q C 0.668 176.581 176.000 -0.144 0.000 0.963 131 Q CA 0.771 56.496 55.803 -0.131 0.000 0.894 131 Q CB -0.395 28.276 28.738 -0.113 0.000 0.965 131 Q HN 0.319 nan 8.270 nan 0.000 0.475 132 N N -0.118 118.478 118.700 -0.173 0.000 2.276 132 N HA 0.157 4.900 4.740 0.006 0.000 0.212 132 N C -0.843 174.553 175.510 -0.189 0.000 1.127 132 N CA 0.279 53.231 53.050 -0.162 0.000 0.834 132 N CB 0.569 38.979 38.487 -0.128 0.000 1.014 132 N HN 0.096 nan 8.380 nan 0.000 0.491 133 L N 1.034 122.142 121.223 -0.191 0.000 2.343 133 L HA 0.503 4.847 4.340 0.006 0.000 0.278 133 L C -0.743 176.012 176.870 -0.192 0.000 0.996 133 L CA -0.563 54.158 54.840 -0.199 0.000 0.831 133 L CB 1.518 43.450 42.059 -0.211 0.000 1.232 133 L HN -0.200 nan 8.230 nan 0.000 0.413 134 L N 5.007 126.115 121.223 -0.192 0.000 2.346 134 L HA 0.648 4.992 4.340 0.006 0.000 0.276 134 L C -0.175 176.565 176.870 -0.216 0.000 1.006 134 L CA -0.598 54.125 54.840 -0.195 0.000 0.817 134 L CB 2.127 44.073 42.059 -0.188 0.000 1.272 134 L HN 0.521 nan 8.230 nan 0.000 0.421 135 I N -0.302 120.135 120.570 -0.223 0.000 2.797 135 I HA 0.698 4.872 4.170 0.006 0.000 0.307 135 I C -0.797 175.236 176.117 -0.140 0.000 1.033 135 I CA -0.652 60.511 61.300 -0.228 0.000 1.071 135 I CB 2.005 39.809 38.000 -0.327 0.000 1.255 135 I HN 0.620 nan 8.210 nan 0.000 0.445 136 N N 0.461 119.107 118.700 -0.088 0.000 2.653 136 N HA 0.363 5.107 4.740 0.006 0.000 0.294 136 N C 0.462 175.949 175.510 -0.038 0.000 1.305 136 N CA -0.294 52.731 53.050 -0.042 0.000 0.827 136 N CB 0.663 39.143 38.487 -0.012 0.000 1.415 136 N HN 0.726 nan 8.380 nan 0.000 0.546 137 T N -3.561 110.980 114.554 -0.021 0.000 3.072 137 T HA 0.023 4.377 4.350 0.006 0.000 0.266 137 T C 0.620 175.308 174.700 -0.020 0.000 1.127 137 T CA 0.827 62.911 62.100 -0.027 0.000 1.107 137 T CB -0.403 68.449 68.868 -0.027 0.000 0.910 137 T HN 0.615 nan 8.240 nan 0.000 0.513 138 E N 0.902 121.097 120.200 -0.008 0.000 2.489 138 E HA 0.295 4.649 4.350 0.006 0.000 0.193 138 E C 1.463 178.070 176.600 0.011 0.000 1.057 138 E CA 0.141 56.540 56.400 -0.002 0.000 0.866 138 E CB -0.086 29.616 29.700 0.003 0.000 0.916 138 E HN 0.694 nan 8.360 nan 0.000 0.500 139 G N 1.159 109.977 108.800 0.030 0.000 2.157 139 G HA2 -0.271 3.693 3.960 0.006 0.000 0.239 139 G HA3 -0.271 3.693 3.960 0.006 0.000 0.239 139 G C 0.281 175.277 174.900 0.160 0.000 0.982 139 G CA 0.007 45.155 45.100 0.081 0.000 0.650 139 G HN 0.432 nan 8.290 nan 0.000 0.527 140 A N -0.325 122.550 122.820 0.091 0.000 2.316 140 A HA 0.843 5.167 4.320 0.006 0.000 0.284 140 A C 0.023 177.607 177.584 0.001 0.000 1.115 140 A CA 0.095 52.170 52.037 0.064 0.000 0.812 140 A CB 0.974 19.983 19.000 0.015 0.000 1.064 140 A HN 1.406 nan 8.150 nan 0.000 0.489 141 I N 0.576 121.118 120.570 -0.048 0.000 2.647 141 I HA 0.536 4.710 4.170 0.006 0.000 0.295 141 I C -1.048 174.998 176.117 -0.118 0.000 1.078 141 I CA -0.606 60.562 61.300 -0.220 0.000 1.048 141 I CB 1.823 39.510 38.000 -0.522 0.000 1.239 141 I HN 0.688 nan 8.210 nan 0.000 0.421 142 K N 7.379 127.702 120.400 -0.129 0.000 2.468 142 K HA 0.478 4.802 4.320 0.006 0.000 0.252 142 K C -1.552 175.007 176.600 -0.069 0.000 0.932 142 K CA -0.833 55.420 56.287 -0.056 0.000 0.794 142 K CB 2.540 35.026 32.500 -0.023 0.000 1.241 142 K HN 0.452 nan 8.250 nan 0.000 0.428 143 L N 2.338 123.551 121.223 -0.017 0.000 2.410 143 L HA 0.318 4.662 4.340 0.006 0.000 0.273 143 L C 0.242 177.173 176.870 0.102 0.000 1.144 143 L CA 0.003 54.821 54.840 -0.038 0.000 0.863 143 L CB 0.690 42.721 42.059 -0.046 0.000 1.140 143 L HN 0.693 nan 8.230 nan 0.000 0.463 144 A N 1.955 124.785 122.820 0.016 0.000 2.354 144 A HA 0.621 4.944 4.320 0.006 0.000 0.321 144 A C -0.144 177.490 177.584 0.085 0.000 1.125 144 A CA -0.440 51.610 52.037 0.022 0.000 0.799 144 A CB 0.990 19.898 19.000 -0.152 0.000 1.293 144 A HN 0.725 nan 8.150 nan 0.000 0.452 145 D N -0.602 119.815 120.400 0.027 0.000 2.760 145 D HA -0.129 4.515 4.640 0.006 0.000 0.244 145 D C -0.840 175.429 176.300 -0.052 0.000 1.123 145 D CA 0.770 54.760 54.000 -0.018 0.000 0.719 145 D CB -1.514 39.218 40.800 -0.113 0.000 1.045 145 D HN 0.370 nan 8.370 nan 0.000 0.426 146 F N 0.406 120.190 119.950 -0.277 0.000 2.607 146 F HA 0.347 4.877 4.527 0.006 0.000 0.374 146 F C 2.000 177.607 175.800 -0.322 0.000 1.104 146 F CA 0.811 58.445 58.000 -0.609 0.000 1.296 146 F CB 0.466 39.319 39.000 -0.244 0.000 1.085 146 F HN 0.096 nan 8.300 nan 0.000 0.584 147 G N 3.750 112.421 108.800 -0.214 0.000 2.507 147 G HA2 0.516 4.480 3.960 0.006 0.000 0.271 147 G HA3 0.516 4.480 3.960 0.006 0.000 0.271 147 G C -0.446 174.493 174.900 0.064 0.000 1.189 147 G CA -0.748 44.349 45.100 -0.004 0.000 0.859 147 G HN 0.552 nan 8.290 nan 0.000 0.542 165 T N 2.051 116.501 114.554 -0.174 0.000 2.847 165 T HA 0.519 4.872 4.350 0.006 0.000 0.291 165 T C 0.443 175.099 174.700 -0.072 0.000 0.998 165 T CA -0.192 61.729 62.100 -0.299 0.000 0.967 165 T CB 1.610 70.223 68.868 -0.425 0.000 0.954 165 T HN 0.200 nan 8.240 nan 0.000 0.441 166 L N 1.005 122.207 121.223 -0.034 0.000 2.607 166 L HA 0.247 4.591 4.340 0.006 0.000 0.228 166 L C 1.616 178.618 176.870 0.220 0.000 1.123 166 L CA -0.244 54.655 54.840 0.097 0.000 0.890 166 L CB -0.195 41.909 42.059 0.075 0.000 1.103 166 L HN 0.601 nan 8.230 nan 0.000 0.468 167 W N 0.095 121.359 121.300 -0.059 0.000 2.341 167 W HA -0.167 4.496 4.660 0.006 0.000 0.283 167 W C 1.470 177.748 176.519 -0.402 0.000 1.215 167 W CA 0.720 57.882 57.345 -0.305 0.000 1.211 167 W CB -0.948 28.163 29.460 -0.582 0.000 1.131 167 W HN 0.271 nan 8.180 nan 0.000 0.552 168 Y N -1.137 119.387 120.300 0.373 0.000 2.531 168 Y HA 0.297 4.850 4.550 0.005 0.000 0.249 168 Y C 0.960 177.067 175.900 0.345 0.000 1.168 168 Y CA -0.670 57.636 58.100 0.345 0.000 1.226 168 Y CB -0.353 38.233 38.460 0.210 0.000 1.177 168 Y HN -0.376 nan 8.280 nan 0.000 0.527 169 R N 1.440 122.126 120.500 0.310 0.000 2.340 169 R HA 0.529 4.873 4.340 0.006 0.000 0.300 169 R C 0.297 176.531 176.300 -0.110 0.000 1.069 169 R CA -0.321 55.845 56.100 0.111 0.000 0.984 169 R CB 0.714 31.031 30.300 0.027 0.000 1.003 169 R HN 0.204 nan 8.270 nan 0.000 0.459 170 A N 5.368 128.007 122.820 -0.302 0.000 2.425 170 A HA 0.174 4.498 4.320 0.006 0.000 0.242 170 A C -1.445 175.734 177.584 -0.675 0.000 1.077 170 A CA -1.218 50.299 52.037 -0.868 0.000 0.781 170 A CB 0.045 18.800 19.000 -0.410 0.000 1.020 170 A HN 0.573 nan 8.150 nan 0.000 0.494 171 P HA -0.199 nan 4.420 nan 0.000 0.217 171 P C 1.140 178.489 177.300 0.082 0.000 1.150 171 P CA 1.586 64.539 63.100 -0.246 0.000 0.832 171 P CB -0.006 31.687 31.700 -0.013 0.000 0.787 172 E N 0.723 121.019 120.200 0.160 0.000 2.153 172 E HA -0.159 4.194 4.350 0.006 0.000 0.194 172 E C 2.089 178.753 176.600 0.106 0.000 0.988 172 E CA 1.093 57.682 56.400 0.315 0.000 0.811 172 E CB -1.286 28.635 29.700 0.368 0.000 0.746 172 E HN 0.293 nan 8.360 nan 0.000 0.466 173 I N 1.123 121.649 120.570 -0.074 0.000 2.179 173 I HA -0.250 3.923 4.170 0.006 0.000 0.242 173 I C 2.726 178.805 176.117 -0.064 0.000 1.088 173 I CA 0.985 62.191 61.300 -0.157 0.000 1.357 173 I CB -0.302 37.485 38.000 -0.354 0.000 1.051 173 I HN 0.026 nan 8.210 nan 0.000 0.409 174 L N 0.167 121.349 121.223 -0.067 0.000 2.191 174 L HA -0.167 4.177 4.340 0.006 0.000 0.212 174 L C 2.120 178.997 176.870 0.012 0.000 1.103 174 L CA 1.083 55.892 54.840 -0.051 0.000 0.769 174 L CB -0.315 41.686 42.059 -0.097 0.000 0.908 174 L HN 0.301 nan 8.230 nan 0.000 0.438 175 L N -0.479 120.788 121.223 0.073 0.000 2.612 175 L HA 0.156 4.499 4.340 0.006 0.000 0.230 175 L C 1.315 178.238 176.870 0.089 0.000 1.140 175 L CA 0.466 55.380 54.840 0.122 0.000 0.896 175 L CB -0.167 41.993 42.059 0.169 0.000 1.065 175 L HN 0.467 nan 8.230 nan 0.000 0.447 176 G N -0.535 108.302 108.800 0.062 0.000 2.141 176 G HA2 -0.305 3.659 3.960 0.006 0.000 0.231 176 G HA3 -0.305 3.659 3.960 0.006 0.000 0.231 176 G C 0.346 175.278 174.900 0.054 0.000 0.984 176 G CA 0.001 45.129 45.100 0.048 0.000 0.660 176 G HN 0.357 nan 8.290 nan 0.000 0.525 177 C N 1.262 120.619 119.300 0.094 0.000 2.651 177 C HA 0.536 5.000 4.460 0.006 0.000 0.410 177 C C 2.015 177.086 174.990 0.134 0.000 1.372 177 C CA 0.753 59.844 59.018 0.121 0.000 1.707 177 C CB -0.279 27.580 27.740 0.199 0.000 2.501 177 C HN 0.552 nan 8.230 nan 0.000 0.598 178 K N 3.438 123.798 120.400 -0.065 0.000 2.098 178 K HA 0.018 4.342 4.320 0.006 0.000 0.203 178 K C -0.155 176.175 176.600 -0.451 0.000 1.051 178 K CA 1.415 57.510 56.287 -0.320 0.000 0.957 178 K CB 0.034 32.096 32.500 -0.729 0.000 0.738 178 K HN 0.760 nan 8.250 nan 0.000 0.447 179 Y N 1.491 121.796 120.300 0.009 0.000 2.827 179 Y HA 0.163 4.717 4.550 0.007 0.000 0.373 179 Y C -0.522 175.353 175.900 -0.041 0.000 1.198 179 Y CA -1.778 56.263 58.100 -0.098 0.000 1.589 179 Y CB -0.934 37.499 38.460 -0.045 0.000 1.682 179 Y HN 0.019 nan 8.280 nan 0.000 0.506 180 Y N -1.055 119.323 120.300 0.130 0.000 2.300 180 Y HA 0.628 5.182 4.550 0.006 0.000 0.328 180 Y C 0.602 176.555 175.900 0.088 0.000 1.270 180 Y CA -1.512 56.651 58.100 0.104 0.000 1.352 180 Y CB 0.492 38.998 38.460 0.077 0.000 1.286 180 Y HN 0.219 nan 8.280 nan 0.000 0.536 181 S N -0.685 115.171 115.700 0.261 0.000 2.747 181 S HA 0.257 4.731 4.470 0.006 0.000 0.300 181 S C 1.183 175.834 174.600 0.084 0.000 1.121 181 S CA -0.178 58.090 58.200 0.114 0.000 0.995 181 S CB 0.857 64.096 63.200 0.065 0.000 1.113 181 S HN 1.056 nan 8.310 nan 0.000 0.547 182 T N -1.201 113.289 114.554 -0.107 0.000 2.751 182 T HA -0.256 4.098 4.350 0.006 0.000 0.268 182 T C 1.976 176.586 174.700 -0.149 0.000 1.045 182 T CA 1.868 63.709 62.100 -0.432 0.000 1.142 182 T CB -1.425 66.880 68.868 -0.939 0.000 0.851 182 T HN 1.105 nan 8.240 nan 0.000 0.474 183 A N 1.799 124.616 122.820 -0.006 0.000 2.032 183 A HA 0.016 4.340 4.320 0.006 0.000 0.221 183 A C 2.786 180.466 177.584 0.159 0.000 1.165 183 A CA 2.107 54.198 52.037 0.089 0.000 0.645 183 A CB -1.265 17.777 19.000 0.070 0.000 0.807 183 A HN 1.116 nan 8.150 nan 0.000 0.453 184 V N -1.674 118.330 119.914 0.151 0.000 2.380 184 V HA -0.272 3.852 4.120 0.006 0.000 0.251 184 V C 1.699 177.932 176.094 0.232 0.000 1.063 184 V CA 2.648 65.041 62.300 0.155 0.000 1.055 184 V CB -0.815 31.045 31.823 0.063 0.000 0.657 184 V HN 0.455 nan 8.190 nan 0.000 0.455 185 D N 0.320 120.867 120.400 0.246 0.000 2.183 185 D HA -0.019 4.625 4.640 0.006 0.000 0.203 185 D C 2.209 178.642 176.300 0.222 0.000 0.969 185 D CA 1.338 55.490 54.000 0.253 0.000 0.842 185 D CB -0.046 40.975 40.800 0.367 0.000 0.957 185 D HN 0.448 nan 8.370 nan 0.000 0.484 186 I N 0.494 121.211 120.570 0.245 0.000 2.252 186 I HA -0.207 3.967 4.170 0.006 0.000 0.245 186 I C 2.392 178.635 176.117 0.209 0.000 1.102 186 I CA 0.694 62.109 61.300 0.192 0.000 1.385 186 I CB -1.152 36.954 38.000 0.176 0.000 1.064 186 I HN 0.261 nan 8.210 nan 0.000 0.414 187 W N 2.357 123.715 121.300 0.097 0.000 2.333 187 W HA -0.246 4.418 4.660 0.005 0.000 0.316 187 W C 2.594 179.201 176.519 0.146 0.000 1.215 187 W CA 2.048 59.456 57.345 0.105 0.000 1.278 187 W CB -0.527 28.982 29.460 0.081 0.000 1.154 187 W HN 0.103 nan 8.180 nan 0.000 0.486 188 S N 1.379 117.344 115.700 0.443 0.000 2.374 188 S HA -0.266 4.207 4.470 0.006 0.000 0.227 188 S C 1.712 176.429 174.600 0.195 0.000 1.037 188 S CA 1.796 60.209 58.200 0.355 0.000 1.024 188 S CB -0.953 62.402 63.200 0.258 0.000 0.861 188 S HN 0.269 nan 8.310 nan 0.000 0.456 189 L N 1.898 123.191 121.223 0.117 0.000 2.141 189 L HA 0.085 4.429 4.340 0.006 0.000 0.209 189 L C 2.224 179.157 176.870 0.105 0.000 1.094 189 L CA 1.715 56.598 54.840 0.072 0.000 0.763 189 L CB -1.291 40.789 42.059 0.035 0.000 0.908 189 L HN 0.300 nan 8.230 nan 0.000 0.437 190 G N -1.329 107.505 108.800 0.056 0.000 2.421 190 G HA2 -0.259 3.705 3.960 0.006 0.000 0.216 190 G HA3 -0.259 3.705 3.960 0.006 0.000 0.216 190 G C 1.615 176.501 174.900 -0.025 0.000 1.171 190 G CA 0.939 46.056 45.100 0.028 0.000 0.775 190 G HN 0.514 nan 8.290 nan 0.000 0.543 191 C N 0.540 119.792 119.300 -0.080 0.000 2.401 191 C HA -0.031 4.432 4.460 0.006 0.000 0.276 191 C C 2.830 177.890 174.990 0.116 0.000 1.233 191 C CA 0.576 59.574 59.018 -0.034 0.000 1.753 191 C CB -1.032 26.780 27.740 0.120 0.000 2.029 191 C HN 0.471 nan 8.230 nan 0.000 0.478 192 I N -0.120 120.580 120.570 0.216 0.000 2.252 192 I HA -0.170 4.004 4.170 0.006 0.000 0.245 192 I C 2.462 178.702 176.117 0.205 0.000 1.102 192 I CA 1.386 62.805 61.300 0.200 0.000 1.385 192 I CB -0.578 37.477 38.000 0.091 0.000 1.064 192 I HN 0.246 nan 8.210 nan 0.000 0.414 193 F N 2.345 122.307 119.950 0.021 0.000 2.069 193 F HA -0.231 4.299 4.527 0.006 0.000 0.298 193 F C 2.482 178.265 175.800 -0.028 0.000 1.113 193 F CA 1.352 59.364 58.000 0.018 0.000 1.214 193 F CB -0.850 38.148 39.000 -0.003 0.000 0.978 193 F HN 0.018 nan 8.300 nan 0.000 0.474 194 A N -0.050 122.646 122.820 -0.206 0.000 1.883 194 A HA -0.258 4.065 4.320 0.006 0.000 0.217 194 A C 2.295 179.742 177.584 -0.229 0.000 1.186 194 A CA 1.826 53.638 52.037 -0.376 0.000 0.624 194 A CB -1.153 17.609 19.000 -0.396 0.000 0.822 194 A HN 0.566 nan 8.150 nan 0.000 0.444 195 E N -0.779 119.359 120.200 -0.104 0.000 2.110 195 E HA -0.193 4.161 4.350 0.006 0.000 0.193 195 E C 2.069 178.665 176.600 -0.008 0.000 0.988 195 E CA 1.349 57.724 56.400 -0.042 0.000 0.804 195 E CB -0.185 29.561 29.700 0.077 0.000 0.745 195 E HN 0.659 nan 8.360 nan 0.000 0.458 196 M N -0.176 119.456 119.600 0.053 0.000 2.117 196 M HA -0.153 4.330 4.480 0.006 0.000 0.262 196 M C 2.268 178.586 176.300 0.029 0.000 1.065 196 M CA 0.988 56.344 55.300 0.094 0.000 1.114 196 M CB 0.058 32.794 32.600 0.227 0.000 1.361 196 M HN 0.100 nan 8.290 nan 0.000 0.408 197 V N -0.014 119.874 119.914 -0.043 0.000 2.379 197 V HA -0.188 3.936 4.120 0.006 0.000 0.245 197 V C 2.467 178.492 176.094 -0.115 0.000 1.044 197 V CA 2.222 64.463 62.300 -0.098 0.000 1.036 197 V CB -0.878 30.798 31.823 -0.245 0.000 0.664 197 V HN 0.627 nan 8.190 nan 0.000 0.453 198 T N -3.143 111.325 114.554 -0.143 0.000 3.037 198 T HA 0.076 4.429 4.350 0.006 0.000 0.251 198 T C 1.050 175.683 174.700 -0.111 0.000 1.079 198 T CA 0.182 62.195 62.100 -0.145 0.000 1.067 198 T CB -0.031 68.719 68.868 -0.197 0.000 0.948 198 T HN 0.460 nan 8.240 nan 0.000 0.496 199 R N -0.363 120.085 120.500 -0.086 0.000 3.776 199 R HA -0.117 4.227 4.340 0.006 0.000 0.312 199 R C -0.109 176.148 176.300 -0.071 0.000 1.181 199 R CA 0.600 56.660 56.100 -0.067 0.000 0.836 199 R CB -2.074 28.185 30.300 -0.069 0.000 1.324 199 R HN 0.470 nan 8.270 nan 0.000 0.501 200 R N -0.109 120.334 120.500 -0.095 0.000 2.584 200 R HA 0.602 4.946 4.340 0.006 0.000 0.276 200 R C -0.892 175.318 176.300 -0.149 0.000 1.046 200 R CA 0.071 56.100 56.100 -0.118 0.000 0.906 200 R CB 1.534 31.742 30.300 -0.153 0.000 1.215 200 R HN 0.225 nan 8.270 nan 0.000 0.449 201 A N 3.290 126.018 122.820 -0.154 0.000 2.565 201 A HA 0.013 4.337 4.320 0.006 0.000 0.237 201 A C 0.839 178.202 177.584 -0.368 0.000 1.053 201 A CA -0.048 51.863 52.037 -0.211 0.000 0.755 201 A CB 0.186 18.968 19.000 -0.362 0.000 0.980 201 A HN 0.785 nan 8.150 nan 0.000 0.506 202 L N 2.048 123.013 121.223 -0.430 0.000 2.023 202 L HA 0.163 4.507 4.340 0.006 0.000 0.205 202 L C 0.175 176.544 176.870 -0.835 0.000 1.073 202 L CA 1.846 56.257 54.840 -0.714 0.000 0.745 202 L CB -0.242 41.284 42.059 -0.888 0.000 0.900 202 L HN 0.600 nan 8.230 nan 0.000 0.435 203 F N 1.240 120.983 119.950 -0.344 0.000 2.564 203 F HA 0.407 4.937 4.527 0.006 0.000 0.361 203 F C -2.167 173.265 175.800 -0.613 0.000 1.161 203 F CA -2.921 54.873 58.000 -0.344 0.000 1.198 203 F CB 0.368 39.278 39.000 -0.151 0.000 1.424 203 F HN 0.023 nan 8.300 nan 0.000 0.517 204 P HA 0.189 nan 4.420 nan 0.000 0.232 204 P C 0.502 177.336 177.300 -0.777 0.000 1.814 204 P CA 0.114 62.237 63.100 -1.627 0.000 1.085 204 P CB 0.587 31.437 31.700 -1.416 0.000 1.901 205 G N 1.747 110.339 108.800 -0.348 0.000 2.483 205 G HA2 0.051 4.014 3.960 0.006 0.000 0.248 205 G HA3 0.051 4.014 3.960 0.006 0.000 0.248 205 G C 0.451 175.478 174.900 0.211 0.000 1.248 205 G CA -0.275 44.828 45.100 0.006 0.000 0.838 205 G HN 0.195 nan 8.290 nan 0.000 0.566 206 D N -0.698 119.757 120.400 0.091 0.000 2.333 206 D HA 0.091 4.735 4.640 0.006 0.000 0.208 206 D C 1.411 177.742 176.300 0.051 0.000 0.984 206 D CA 1.130 55.188 54.000 0.095 0.000 0.873 206 D CB 0.544 41.367 40.800 0.038 0.000 0.935 206 D HN 0.486 nan 8.370 nan 0.000 0.521 207 S N -1.526 114.180 115.700 0.010 0.000 2.727 207 S HA 0.271 4.745 4.470 0.006 0.000 0.278 207 S C 0.649 175.209 174.600 -0.068 0.000 1.186 207 S CA -0.777 57.405 58.200 -0.030 0.000 0.836 207 S CB 1.725 64.892 63.200 -0.055 0.000 1.186 207 S HN -0.180 nan 8.310 nan 0.000 0.499 208 E N -0.323 119.822 120.200 -0.093 0.000 2.107 208 E HA -0.034 4.320 4.350 0.006 0.000 0.191 208 E C 1.480 177.942 176.600 -0.230 0.000 0.982 208 E CA 1.037 57.363 56.400 -0.123 0.000 0.809 208 E CB -0.189 29.453 29.700 -0.095 0.000 0.756 208 E HN 0.491 nan 8.360 nan 0.000 0.459 209 I N 1.301 121.695 120.570 -0.293 0.000 2.584 209 I HA -0.144 4.030 4.170 0.006 0.000 0.255 209 I C 1.780 177.508 176.117 -0.648 0.000 1.145 209 I CA 1.062 62.025 61.300 -0.562 0.000 1.462 209 I CB 0.062 37.725 38.000 -0.562 0.000 1.102 209 I HN -0.076 nan 8.210 nan 0.000 0.433 210 D N -0.500 119.695 120.400 -0.342 0.000 2.144 210 D HA -0.259 4.385 4.640 0.006 0.000 0.200 210 D C 2.132 178.310 176.300 -0.204 0.000 0.978 210 D CA 1.044 54.914 54.000 -0.216 0.000 0.833 210 D CB 0.043 40.783 40.800 -0.100 0.000 0.961 210 D HN 0.238 nan 8.370 nan 0.000 0.470 211 Q N -0.136 119.554 119.800 -0.184 0.000 2.061 211 Q HA -0.125 4.219 4.340 0.006 0.000 0.204 211 Q C 2.019 177.852 176.000 -0.278 0.000 0.984 211 Q CA 1.296 57.007 55.803 -0.153 0.000 0.846 211 Q CB -0.589 28.103 28.738 -0.076 0.000 0.902 211 Q HN 0.414 nan 8.270 nan 0.000 0.421 212 L N -0.829 120.153 121.223 -0.403 0.000 2.072 212 L HA -0.033 4.311 4.340 0.006 0.000 0.205 212 L C 1.800 178.219 176.870 -0.751 0.000 1.079 212 L CA 1.464 55.938 54.840 -0.610 0.000 0.752 212 L CB -0.465 41.168 42.059 -0.710 0.000 0.906 212 L HN 0.219 nan 8.230 nan 0.000 0.436 213 F N -0.002 119.516 119.950 -0.720 0.000 2.259 213 F HA -0.015 4.516 4.527 0.007 0.000 0.298 213 F C 2.626 178.107 175.800 -0.532 0.000 1.088 213 F CA 0.771 58.412 58.000 -0.598 0.000 1.358 213 F CB -0.929 37.896 39.000 -0.292 0.000 1.040 213 F HN 0.104 nan 8.300 nan 0.000 0.505 214 R N 0.168 120.534 120.500 -0.223 0.000 2.092 214 R HA -0.118 4.226 4.340 0.006 0.000 0.231 214 R C 2.222 178.370 176.300 -0.254 0.000 1.119 214 R CA 1.215 57.189 56.100 -0.209 0.000 0.970 214 R CB -0.415 29.818 30.300 -0.111 0.000 0.864 214 R HN 0.274 nan 8.270 nan 0.000 0.440 215 I N -0.018 120.278 120.570 -0.457 0.000 2.252 215 I HA -0.268 3.906 4.170 0.006 0.000 0.245 215 I C 1.809 177.986 176.117 0.099 0.000 1.102 215 I CA 1.112 62.077 61.300 -0.559 0.000 1.385 215 I CB -0.311 37.470 38.000 -0.364 0.000 1.064 215 I HN 0.030 nan 8.210 nan 0.000 0.414 216 F N 1.508 121.402 119.950 -0.093 0.000 2.102 216 F HA -0.138 4.393 4.527 0.007 0.000 0.298 216 F C 2.672 178.389 175.800 -0.139 0.000 1.105 216 F CA 1.223 59.238 58.000 0.025 0.000 1.239 216 F CB -1.175 37.880 39.000 0.091 0.000 0.991 216 F HN -0.030 nan 8.300 nan 0.000 0.474 217 R N -0.840 119.425 120.500 -0.392 0.000 2.159 217 R HA -0.107 4.236 4.340 0.006 0.000 0.237 217 R C 1.883 178.078 176.300 -0.175 0.000 1.131 217 R CA 1.784 57.483 56.100 -0.670 0.000 0.982 217 R CB -0.519 29.296 30.300 -0.809 0.000 0.868 217 R HN 0.235 nan 8.270 nan 0.000 0.453 218 T N -0.216 114.339 114.554 0.001 0.000 3.046 218 T HA 0.165 4.518 4.350 0.006 0.000 0.242 218 T C 1.474 176.266 174.700 0.153 0.000 1.018 218 T CA 0.412 62.569 62.100 0.095 0.000 1.131 218 T CB 0.295 69.306 68.868 0.238 0.000 0.904 218 T HN 0.066 nan 8.240 nan 0.000 0.459 219 L N 0.652 122.007 121.223 0.220 0.000 2.607 219 L HA 0.405 4.749 4.340 0.006 0.000 0.228 219 L C 1.019 178.092 176.870 0.339 0.000 1.123 219 L CA -0.207 54.782 54.840 0.248 0.000 0.890 219 L CB -0.091 42.039 42.059 0.118 0.000 1.103 219 L HN 0.446 nan 8.230 nan 0.000 0.468 220 G N 0.235 109.218 108.800 0.304 0.000 2.788 220 G HA2 -0.182 3.782 3.960 0.006 0.000 0.686 220 G HA3 -0.182 3.782 3.960 0.006 0.000 0.686 220 G C -0.279 174.689 174.900 0.113 0.000 1.147 220 G CA -0.911 44.334 45.100 0.241 0.000 0.755 220 G HN -0.080 nan 8.290 nan 0.000 0.634 221 T N 4.932 119.477 114.554 -0.014 0.000 2.853 221 T HA 0.453 4.807 4.350 0.006 0.000 0.298 221 T C -1.355 173.089 174.700 -0.427 0.000 0.978 221 T CA 0.281 62.115 62.100 -0.443 0.000 1.152 221 T CB 1.042 69.778 68.868 -0.220 0.000 0.914 221 T HN 0.622 nan 8.240 nan 0.000 0.539 222 P HA 0.393 nan 4.420 nan 0.000 0.277 222 P C -0.920 176.271 177.300 -0.183 0.000 1.240 222 P CA -0.421 62.385 63.100 -0.492 0.000 0.798 222 P CB 0.937 32.172 31.700 -0.776 0.000 0.979 223 D N -0.502 119.848 120.400 -0.083 0.000 2.895 223 D HA 0.140 4.784 4.640 0.006 0.000 0.320 223 D C 0.676 176.951 176.300 -0.042 0.000 1.249 223 D CA -0.490 53.469 54.000 -0.068 0.000 0.997 223 D CB -0.058 40.724 40.800 -0.029 0.000 1.430 223 D HN 0.104 nan 8.370 nan 0.000 0.558 224 E N -0.444 119.717 120.200 -0.065 0.000 2.338 224 E HA -0.015 4.339 4.350 0.006 0.000 0.197 224 E C 1.896 178.515 176.600 0.031 0.000 1.007 224 E CA 0.389 56.767 56.400 -0.036 0.000 0.849 224 E CB -0.043 29.619 29.700 -0.065 0.000 0.774 224 E HN 0.308 nan 8.360 nan 0.000 0.506 225 V N 1.000 120.936 119.914 0.037 0.000 2.323 225 V HA -0.180 3.944 4.120 0.006 0.000 0.244 225 V C 2.490 178.645 176.094 0.102 0.000 1.041 225 V CA 1.803 64.138 62.300 0.057 0.000 1.025 225 V CB -0.325 31.524 31.823 0.042 0.000 0.656 225 V HN 0.259 nan 8.190 nan 0.000 0.451 226 V N -4.689 115.304 119.914 0.132 0.000 3.125 226 V HA 0.139 4.263 4.120 0.006 0.000 0.249 226 V C 0.663 176.957 176.094 0.333 0.000 1.113 226 V CA 0.239 62.658 62.300 0.200 0.000 1.106 226 V CB 0.302 32.231 31.823 0.177 0.000 0.768 226 V HN 0.557 nan 8.190 nan 0.000 0.468 227 W N 3.834 125.170 121.300 0.060 0.000 2.481 227 W HA 0.613 5.277 4.660 0.006 0.000 0.285 227 W C -3.176 173.344 176.519 0.001 0.000 1.017 227 W CA -3.360 54.024 57.345 0.065 0.000 1.499 227 W CB 1.017 30.504 29.460 0.045 0.000 1.381 227 W HN 0.083 nan 8.180 nan 0.000 0.390 228 P HA 0.197 nan 4.420 nan 0.000 0.263 228 P C 0.903 178.217 177.300 0.024 0.000 1.195 228 P CA 1.920 65.082 63.100 0.102 0.000 0.762 228 P CB 0.957 32.726 31.700 0.114 0.000 0.799 229 G N 2.040 110.762 108.800 -0.129 0.000 2.254 229 G HA2 -0.325 3.639 3.960 0.006 0.000 0.225 229 G HA3 -0.325 3.639 3.960 0.006 0.000 0.225 229 G C 0.943 175.595 174.900 -0.414 0.000 1.003 229 G CA 0.114 45.101 45.100 -0.187 0.000 0.622 229 G HN 0.468 nan 8.290 nan 0.000 0.507 230 V N 2.172 121.673 119.914 -0.689 0.000 2.282 230 V HA -0.194 3.930 4.120 0.006 0.000 0.249 230 V C 3.118 178.673 176.094 -0.899 0.000 1.057 230 V CA 4.205 65.893 62.300 -1.020 0.000 1.032 230 V CB -0.668 30.459 31.823 -1.161 0.000 0.645 230 V HN 1.171 nan 8.190 nan 0.000 0.447 231 T N -2.965 111.033 114.554 -0.927 0.000 3.098 231 T HA -0.063 4.290 4.350 0.006 0.000 0.266 231 T C 1.476 175.876 174.700 -0.500 0.000 1.145 231 T CA 1.348 62.777 62.100 -1.118 0.000 1.092 231 T CB -0.310 68.150 68.868 -0.680 0.000 0.908 231 T HN 0.519 nan 8.240 nan 0.000 0.526 232 S N 0.831 116.319 115.700 -0.353 0.000 2.556 232 S HA 0.374 4.847 4.470 0.006 0.000 0.216 232 S C 0.722 175.254 174.600 -0.114 0.000 0.970 232 S CA -0.336 57.759 58.200 -0.176 0.000 0.912 232 S CB -0.209 62.909 63.200 -0.135 0.000 0.790 232 S HN 0.498 nan 8.310 nan 0.000 0.504 233 M N 2.026 121.543 119.600 -0.138 0.000 2.238 233 M HA 0.162 4.646 4.480 0.006 0.000 0.347 233 M C -1.661 174.659 176.300 0.032 0.000 1.173 233 M CA -1.663 53.608 55.300 -0.048 0.000 1.147 233 M CB -0.352 32.204 32.600 -0.072 0.000 1.547 233 M HN -0.151 nan 8.290 nan 0.000 0.455 234 P HA -0.199 nan 4.420 nan 0.000 0.216 234 P C 0.328 177.656 177.300 0.046 0.000 1.167 234 P CA 1.630 64.749 63.100 0.031 0.000 0.914 234 P CB 0.116 31.831 31.700 0.025 0.000 0.793 235 D N -3.504 116.940 120.400 0.073 0.000 2.328 235 D HA 0.012 4.656 4.640 0.006 0.000 0.221 235 D C 0.391 176.760 176.300 0.116 0.000 1.072 235 D CA -0.151 53.896 54.000 0.079 0.000 0.850 235 D CB -0.798 40.051 40.800 0.082 0.000 0.922 235 D HN 0.236 nan 8.370 nan 0.000 0.516 236 Y N 1.784 122.092 120.300 0.015 0.000 2.497 236 Y HA 0.135 4.689 4.550 0.006 0.000 0.334 236 Y C -0.093 175.608 175.900 -0.331 0.000 1.199 236 Y CA 0.120 58.203 58.100 -0.028 0.000 1.425 236 Y CB 0.436 38.867 38.460 -0.049 0.000 1.291 236 Y HN -0.366 nan 8.280 nan 0.000 0.562 237 K N 7.747 127.122 120.400 -1.708 0.000 2.507 237 K HA 0.312 4.635 4.320 0.006 0.000 0.252 237 K C -2.194 173.688 176.600 -1.197 0.000 0.943 237 K CA -1.850 53.711 56.287 -1.210 0.000 0.808 237 K CB 1.904 33.809 32.500 -0.992 0.000 1.142 237 K HN 0.298 nan 8.250 nan 0.000 0.426 238 P HA -0.195 nan 4.420 nan 0.000 0.221 238 P C 0.486 177.662 177.300 -0.206 0.000 1.145 238 P CA 1.078 64.088 63.100 -0.150 0.000 0.795 238 P CB 0.211 31.894 31.700 -0.028 0.000 0.775 239 S N -2.332 113.201 115.700 -0.278 0.000 2.515 239 S HA -0.053 4.421 4.470 0.006 0.000 0.231 239 S C 0.627 175.189 174.600 -0.063 0.000 0.987 239 S CA -0.063 58.043 58.200 -0.157 0.000 0.936 239 S CB -1.216 61.917 63.200 -0.113 0.000 0.766 239 S HN -0.104 nan 8.310 nan 0.000 0.528 240 F N 3.684 123.577 119.950 -0.094 0.000 2.635 240 F HA 0.254 4.785 4.527 0.006 0.000 0.379 240 F C -1.961 173.711 175.800 -0.214 0.000 1.094 240 F CA -2.496 55.467 58.000 -0.061 0.000 1.300 240 F CB -0.992 38.044 39.000 0.061 0.000 1.035 240 F HN 0.055 nan 8.300 nan 0.000 0.581 241 P HA 0.011 nan 4.420 nan 0.000 0.267 241 P C -0.593 176.404 177.300 -0.505 0.000 1.200 241 P CA -0.103 62.639 63.100 -0.596 0.000 0.772 241 P CB 0.478 31.390 31.700 -1.313 0.000 0.855 242 K N 2.800 122.927 120.400 -0.456 0.000 2.266 242 K HA 0.218 4.541 4.320 0.006 0.000 0.274 242 K C -0.484 175.946 176.600 -0.284 0.000 1.090 242 K CA -0.009 56.126 56.287 -0.253 0.000 0.925 242 K CB 0.495 32.908 32.500 -0.145 0.000 1.225 242 K HN 0.536 nan 8.250 nan 0.000 0.458 243 W N 0.956 122.231 121.300 -0.042 0.000 2.438 243 W HA 0.346 5.010 4.660 0.007 0.000 0.324 243 W C 0.458 176.979 176.519 0.004 0.000 1.119 243 W CA -1.073 56.265 57.345 -0.011 0.000 1.221 243 W CB 1.277 30.748 29.460 0.018 0.000 1.253 243 W HN 0.440 nan 8.180 nan 0.000 0.555 244 A N 3.760 126.728 122.820 0.247 0.000 2.477 244 A HA 0.189 4.513 4.320 0.006 0.000 0.246 244 A C 0.541 178.230 177.584 0.175 0.000 1.078 244 A CA -0.336 51.797 52.037 0.161 0.000 0.770 244 A CB 0.073 19.145 19.000 0.119 0.000 1.011 244 A HN 0.685 nan 8.150 nan 0.000 0.494 245 R N 2.119 122.708 120.500 0.147 0.000 2.502 245 R HA 0.023 4.367 4.340 0.006 0.000 0.292 245 R C -0.429 175.942 176.300 0.119 0.000 0.998 245 R CA 0.203 56.392 56.100 0.149 0.000 1.056 245 R CB 0.267 30.651 30.300 0.140 0.000 0.939 245 R HN 0.735 nan 8.270 nan 0.000 0.411 246 Q N 2.571 122.436 119.800 0.109 0.000 2.259 246 Q HA 0.047 4.391 4.340 0.006 0.000 0.249 246 Q C -0.657 175.390 176.000 0.078 0.000 0.914 246 Q CA -0.341 55.505 55.803 0.073 0.000 0.904 246 Q CB 1.033 29.792 28.738 0.035 0.000 1.213 246 Q HN 0.631 nan 8.270 nan 0.000 0.428 247 D N 1.979 122.414 120.400 0.060 0.000 5.247 247 D HA -0.210 4.434 4.640 0.006 0.000 0.184 247 D C 0.574 176.909 176.300 0.058 0.000 1.197 247 D CA 0.567 54.602 54.000 0.058 0.000 0.747 247 D CB 0.092 40.904 40.800 0.020 0.000 1.304 247 D HN 0.512 nan 8.370 nan 0.000 0.732 248 F N 2.157 122.084 119.950 -0.040 0.000 2.451 248 F HA -0.208 4.323 4.527 0.007 0.000 0.299 248 F C 2.531 178.281 175.800 -0.084 0.000 1.101 248 F CA 1.194 59.154 58.000 -0.067 0.000 1.436 248 F CB 0.169 39.127 39.000 -0.070 0.000 1.074 248 F HN 0.360 nan 8.300 nan 0.000 0.553 249 S N -0.825 114.906 115.700 0.052 0.000 2.474 249 S HA -0.209 4.265 4.470 0.006 0.000 0.235 249 S C 1.901 176.440 174.600 -0.101 0.000 0.997 249 S CA 0.947 59.139 58.200 -0.013 0.000 0.949 249 S CB -0.470 62.734 63.200 0.006 0.000 0.766 249 S HN 0.492 nan 8.310 nan 0.000 0.517 250 K N 0.267 120.583 120.400 -0.139 0.000 2.393 250 K HA 0.266 4.589 4.320 0.006 0.000 0.193 250 K C 1.274 177.723 176.600 -0.251 0.000 1.026 250 K CA 0.248 56.440 56.287 -0.159 0.000 1.064 250 K CB 0.183 32.614 32.500 -0.114 0.000 0.833 250 K HN 0.301 nan 8.250 nan 0.000 0.521 251 V N 0.306 119.983 119.914 -0.396 0.000 2.374 251 V HA -0.064 4.060 4.120 0.006 0.000 0.241 251 V C 0.986 176.799 176.094 -0.468 0.000 1.034 251 V CA 1.018 62.996 62.300 -0.536 0.000 1.037 251 V CB 1.106 32.344 31.823 -0.975 0.000 0.682 251 V HN 0.211 nan 8.190 nan 0.000 0.463 252 V N -1.215 118.437 119.914 -0.437 0.000 2.562 252 V HA 0.475 4.599 4.120 0.006 0.000 0.274 252 V C -2.663 173.290 176.094 -0.235 0.000 1.075 252 V CA -1.786 60.306 62.300 -0.347 0.000 1.204 252 V CB 0.223 31.798 31.823 -0.413 0.000 1.478 252 V HN 0.281 nan 8.190 nan 0.000 0.622 253 P HA 0.411 nan 4.420 nan 0.000 0.274 253 P C -2.471 174.760 177.300 -0.116 0.000 1.231 253 P CA -1.247 61.777 63.100 -0.127 0.000 0.790 253 P CB 1.113 32.748 31.700 -0.108 0.000 0.951 254 P HA 0.238 nan 4.420 nan 0.000 0.228 254 P C -0.106 177.167 177.300 -0.045 0.000 1.873 254 P CA -0.707 62.359 63.100 -0.058 0.000 1.033 254 P CB -0.096 31.580 31.700 -0.039 0.000 1.707 255 L N 2.184 123.363 121.223 -0.075 0.000 2.514 255 L HA 0.050 4.393 4.340 0.006 0.000 0.280 255 L C 0.464 177.325 176.870 -0.016 0.000 1.223 255 L CA 0.338 55.142 54.840 -0.059 0.000 0.864 255 L CB -0.148 41.813 42.059 -0.162 0.000 1.118 255 L HN 0.164 nan 8.230 nan 0.000 0.494 256 D N 2.191 122.616 120.400 0.040 0.000 2.358 256 D HA 0.040 4.684 4.640 0.006 0.000 0.244 256 D C 0.656 176.982 176.300 0.043 0.000 1.163 256 D CA -0.299 53.736 54.000 0.058 0.000 0.945 256 D CB 0.495 41.360 40.800 0.108 0.000 1.152 256 D HN 0.545 nan 8.370 nan 0.000 0.451 257 E N -0.093 120.135 120.200 0.048 0.000 2.153 257 E HA -0.177 4.176 4.350 0.006 0.000 0.194 257 E C 1.155 177.788 176.600 0.055 0.000 0.988 257 E CA 0.820 57.243 56.400 0.038 0.000 0.811 257 E CB -0.113 29.607 29.700 0.034 0.000 0.746 257 E HN 0.516 nan 8.360 nan 0.000 0.466 258 D N -0.493 119.975 120.400 0.114 0.000 2.084 258 D HA -0.123 4.521 4.640 0.006 0.000 0.194 258 D C 1.874 178.174 176.300 0.001 0.000 0.990 258 D CA 1.489 55.612 54.000 0.204 0.000 0.826 258 D CB -0.419 40.597 40.800 0.360 0.000 0.971 258 D HN 0.288 nan 8.370 nan 0.000 0.453 259 G N 0.874 109.550 108.800 -0.207 0.000 2.421 259 G HA2 -0.272 3.692 3.960 0.006 0.000 0.216 259 G HA3 -0.272 3.692 3.960 0.006 0.000 0.216 259 G C 1.707 176.407 174.900 -0.333 0.000 1.171 259 G CA 0.404 45.067 45.100 -0.729 0.000 0.775 259 G HN 0.232 nan 8.290 nan 0.000 0.543 260 R N 0.199 120.612 120.500 -0.146 0.000 2.152 260 R HA -0.016 4.328 4.340 0.006 0.000 0.232 260 R C 2.825 179.055 176.300 -0.118 0.000 1.117 260 R CA 1.176 57.263 56.100 -0.023 0.000 0.981 260 R CB -0.324 30.025 30.300 0.082 0.000 0.870 260 R HN 0.404 nan 8.270 nan 0.000 0.451 261 S N 0.955 116.593 115.700 -0.103 0.000 2.345 261 S HA -0.093 4.381 4.470 0.006 0.000 0.219 261 S C 1.873 176.411 174.600 -0.104 0.000 1.031 261 S CA 0.791 58.952 58.200 -0.065 0.000 0.984 261 S CB -0.137 63.126 63.200 0.104 0.000 0.874 261 S HN 0.214 nan 8.310 nan 0.000 0.451 262 L N 1.829 122.865 121.223 -0.311 0.000 1.989 262 L HA -0.031 4.313 4.340 0.006 0.000 0.211 262 L C 2.230 178.987 176.870 -0.189 0.000 1.071 262 L CA 2.018 56.550 54.840 -0.512 0.000 0.749 262 L CB -1.046 40.477 42.059 -0.894 0.000 0.890 262 L HN 0.468 nan 8.230 nan 0.000 0.431 263 L N -0.342 120.832 121.223 -0.082 0.000 2.013 263 L HA -0.246 4.097 4.340 0.006 0.000 0.212 263 L C 2.759 179.598 176.870 -0.052 0.000 1.073 263 L CA 2.412 57.273 54.840 0.036 0.000 0.753 263 L CB -1.064 41.023 42.059 0.046 0.000 0.890 263 L HN 0.646 nan 8.230 nan 0.000 0.432 264 S N -1.560 113.986 115.700 -0.257 0.000 2.399 264 S HA -0.252 4.222 4.470 0.006 0.000 0.231 264 S C 1.861 176.345 174.600 -0.193 0.000 1.022 264 S CA 1.313 59.245 58.200 -0.447 0.000 0.983 264 S CB -0.708 61.968 63.200 -0.874 0.000 0.803 264 S HN 0.720 nan 8.310 nan 0.000 0.480 265 Q N 0.177 119.915 119.800 -0.103 0.000 2.245 265 Q HA 0.184 4.528 4.340 0.006 0.000 0.201 265 Q C 2.127 178.157 176.000 0.050 0.000 0.955 265 Q CA 1.054 56.869 55.803 0.020 0.000 0.870 265 Q CB -0.281 28.485 28.738 0.047 0.000 0.945 265 Q HN 0.630 nan 8.270 nan 0.000 0.461 266 M N -0.028 119.577 119.600 0.008 0.000 2.419 266 M HA -0.038 4.446 4.480 0.006 0.000 0.264 266 M C 1.078 177.379 176.300 0.001 0.000 1.082 266 M CA 1.001 56.318 55.300 0.029 0.000 1.119 266 M CB 0.352 32.966 32.600 0.022 0.000 1.398 266 M HN 0.126 nan 8.290 nan 0.000 0.453 267 L N -1.510 119.666 121.223 -0.078 0.000 2.872 267 L HA 0.201 4.545 4.340 0.006 0.000 0.245 267 L C 0.274 177.160 176.870 0.028 0.000 1.211 267 L CA -0.431 54.274 54.840 -0.226 0.000 1.013 267 L CB -0.748 41.040 42.059 -0.451 0.000 1.326 267 L HN 0.173 nan 8.230 nan 0.000 0.525 268 H N -0.882 118.196 119.070 0.014 0.000 3.034 268 H HA -0.089 4.470 4.556 0.006 0.000 0.324 268 H C 0.811 176.153 175.328 0.023 0.000 1.015 268 H CA 0.366 56.418 56.048 0.007 0.000 1.429 268 H CB 0.670 30.429 29.762 -0.004 0.000 1.429 268 H HN 0.038 nan 8.280 nan 0.000 0.585 269 Y N 1.624 122.014 120.300 0.151 0.000 2.070 269 Y HA -0.230 4.323 4.550 0.006 0.000 0.280 269 Y C 1.500 176.867 175.900 -0.890 0.000 1.148 269 Y CA 1.845 59.809 58.100 -0.227 0.000 1.125 269 Y CB -0.285 38.133 38.460 -0.070 0.000 0.975 269 Y HN 0.685 nan 8.280 nan 0.000 0.492 270 D N 0.967 121.080 120.400 -0.478 0.000 2.389 270 D HA -0.021 4.623 4.640 0.006 0.000 0.263 270 D C -1.983 174.068 176.300 -0.415 0.000 1.255 270 D CA -1.391 52.141 54.000 -0.781 0.000 0.914 270 D CB 1.052 41.694 40.800 -0.264 0.000 1.116 270 D HN 0.083 nan 8.370 nan 0.000 0.502 271 P HA -0.106 nan 4.420 nan 0.000 0.219 271 P C 0.835 178.092 177.300 -0.071 0.000 1.146 271 P CA 0.717 63.752 63.100 -0.107 0.000 0.808 271 P CB 0.301 32.006 31.700 0.008 0.000 0.779 272 N N -0.485 118.172 118.700 -0.071 0.000 2.270 272 N HA -0.087 4.657 4.740 0.006 0.000 0.181 272 N C 1.212 176.656 175.510 -0.111 0.000 1.016 272 N CA 1.063 54.083 53.050 -0.049 0.000 0.870 272 N CB -0.259 38.226 38.487 -0.003 0.000 0.979 272 N HN 0.162 nan 8.380 nan 0.000 0.431 273 K N 0.617 120.867 120.400 -0.251 0.000 2.353 273 K HA 0.113 4.436 4.320 0.006 0.000 0.195 273 K C 0.544 176.940 176.600 -0.340 0.000 1.031 273 K CA -0.202 55.863 56.287 -0.369 0.000 1.079 273 K CB 0.464 32.554 32.500 -0.683 0.000 0.857 273 K HN 0.128 nan 8.250 nan 0.000 0.535 274 R N 1.596 121.970 120.500 -0.210 0.000 2.522 274 R HA 0.107 4.451 4.340 0.006 0.000 0.284 274 R C 0.091 176.399 176.300 0.014 0.000 1.032 274 R CA -0.062 56.026 56.100 -0.021 0.000 1.049 274 R CB 0.156 30.488 30.300 0.053 0.000 0.956 274 R HN 0.073 nan 8.270 nan 0.000 0.422 275 I N 3.584 124.187 120.570 0.055 0.000 2.752 275 I HA -0.086 4.087 4.170 0.006 0.000 0.287 275 I C 0.237 176.399 176.117 0.075 0.000 1.188 275 I CA 0.524 61.864 61.300 0.066 0.000 1.427 275 I CB 0.713 38.765 38.000 0.087 0.000 1.365 275 I HN 0.796 nan 8.210 nan 0.000 0.585 276 S N 5.835 121.578 115.700 0.072 0.000 2.632 276 S HA 0.442 4.916 4.470 0.006 0.000 0.271 276 S C 1.045 175.698 174.600 0.089 0.000 1.260 276 S CA -0.270 57.981 58.200 0.086 0.000 1.010 276 S CB 1.719 64.959 63.200 0.067 0.000 0.965 276 S HN 0.811 nan 8.310 nan 0.000 0.534 277 A N 2.114 124.996 122.820 0.104 0.000 1.873 277 A HA -0.165 4.159 4.320 0.006 0.000 0.218 277 A C 2.205 179.790 177.584 0.002 0.000 1.193 277 A CA 1.823 53.884 52.037 0.040 0.000 0.629 277 A CB -0.966 18.040 19.000 0.010 0.000 0.826 277 A HN 0.735 nan 8.150 nan 0.000 0.447 278 K N -0.132 120.277 120.400 0.015 0.000 2.032 278 K HA -0.070 4.254 4.320 0.006 0.000 0.209 278 K C 2.157 178.776 176.600 0.033 0.000 1.048 278 K CA 1.697 57.984 56.287 0.001 0.000 0.927 278 K CB -0.851 31.655 32.500 0.010 0.000 0.712 278 K HN 0.426 nan 8.250 nan 0.000 0.441 279 A N 0.441 123.297 122.820 0.060 0.000 1.969 279 A HA -0.005 4.319 4.320 0.006 0.000 0.218 279 A C 2.299 179.971 177.584 0.147 0.000 1.169 279 A CA 1.820 53.913 52.037 0.092 0.000 0.635 279 A CB -0.537 18.514 19.000 0.085 0.000 0.810 279 A HN 0.332 nan 8.150 nan 0.000 0.445 280 A N -0.026 122.878 122.820 0.140 0.000 1.972 280 A HA -0.043 4.281 4.320 0.006 0.000 0.219 280 A C 2.054 179.829 177.584 0.317 0.000 1.169 280 A CA 1.388 53.556 52.037 0.218 0.000 0.635 280 A CB -0.585 18.504 19.000 0.147 0.000 0.810 280 A HN 0.486 nan 8.150 nan 0.000 0.446 281 L N -1.117 120.170 121.223 0.107 0.000 2.191 281 L HA -0.152 4.192 4.340 0.006 0.000 0.212 281 L C 2.530 179.590 176.870 0.318 0.000 1.103 281 L CA 0.935 55.791 54.840 0.026 0.000 0.769 281 L CB -0.325 41.613 42.059 -0.201 0.000 0.908 281 L HN 0.425 nan 8.230 nan 0.000 0.438 282 A N -2.254 120.736 122.820 0.284 0.000 2.337 282 A HA -0.004 4.320 4.320 0.006 0.000 0.227 282 A C 0.671 178.434 177.584 0.297 0.000 1.259 282 A CA -0.210 51.982 52.037 0.259 0.000 0.870 282 A CB -0.624 18.470 19.000 0.156 0.000 0.927 282 A HN 0.285 nan 8.150 nan 0.000 0.497 283 H N 0.619 119.886 119.070 0.328 0.000 2.582 283 H HA 0.187 4.747 4.556 0.007 0.000 0.345 283 H C -1.895 173.559 175.328 0.210 0.000 1.104 283 H CA -1.559 54.634 56.048 0.242 0.000 1.390 283 H CB 1.415 31.319 29.762 0.237 0.000 1.461 283 H HN -0.007 nan 8.280 nan 0.000 0.551 284 P HA -0.205 nan 4.420 nan 0.000 0.218 284 P C 1.360 178.768 177.300 0.179 0.000 1.146 284 P CA 0.955 64.084 63.100 0.047 0.000 0.820 284 P CB -0.215 31.442 31.700 -0.072 0.000 0.778 285 F N -0.732 119.317 119.950 0.165 0.000 2.236 285 F HA -0.149 4.381 4.527 0.006 0.000 0.302 285 F C 1.347 176.980 175.800 -0.278 0.000 1.073 285 F CA 1.360 59.277 58.000 -0.139 0.000 1.336 285 F CB -0.568 38.173 39.000 -0.431 0.000 1.040 285 F HN -0.166 nan 8.300 nan 0.000 0.507 286 F N -0.328 119.691 119.950 0.115 0.000 2.664 286 F HA 0.186 4.717 4.527 0.006 0.000 0.303 286 F C 2.055 177.781 175.800 -0.125 0.000 1.092 286 F CA -0.075 57.881 58.000 -0.072 0.000 1.305 286 F CB -0.964 38.129 39.000 0.155 0.000 1.054 286 F HN -0.041 nan 8.300 nan 0.000 0.565 287 Q N 0.889 120.721 119.800 0.054 0.000 2.096 287 Q HA -0.198 4.145 4.340 0.006 0.000 0.204 287 Q C 0.990 176.957 176.000 -0.055 0.000 0.982 287 Q CA 1.876 57.684 55.803 0.009 0.000 0.850 287 Q CB -0.010 28.733 28.738 0.008 0.000 0.901 287 Q HN 0.385 nan 8.270 nan 0.000 0.422 288 D N -0.799 119.540 120.400 -0.102 0.000 2.615 288 D HA 0.035 4.679 4.640 0.006 0.000 0.236 288 D C -0.323 175.880 176.300 -0.163 0.000 1.233 288 D CA -0.275 53.654 54.000 -0.119 0.000 0.829 288 D CB -0.083 40.652 40.800 -0.108 0.000 1.024 288 D HN 0.009 nan 8.370 nan 0.000 0.490 289 V N 1.223 121.019 119.914 -0.196 0.000 2.614 289 V HA 0.480 4.604 4.120 0.006 0.000 0.291 289 V C 0.361 176.320 176.094 -0.226 0.000 1.049 289 V CA 0.576 62.728 62.300 -0.246 0.000 1.038 289 V CB 0.981 32.569 31.823 -0.391 0.000 0.980 289 V HN 0.617 nan 8.190 nan 0.000 0.481 290 T N 3.113 117.564 114.554 -0.173 0.000 2.693 290 T HA 0.507 4.860 4.350 0.006 0.000 0.278 290 T C -0.529 174.111 174.700 -0.101 0.000 0.994 290 T CA -0.822 61.201 62.100 -0.128 0.000 1.033 290 T CB 1.644 70.454 68.868 -0.097 0.000 1.342 290 T HN 0.601 nan 8.240 nan 0.000 0.538 291 K N 2.141 122.498 120.400 -0.072 0.000 2.842 291 K HA 0.378 4.702 4.320 0.006 0.000 0.176 291 K C -2.469 174.101 176.600 -0.049 0.000 1.080 291 K CA -1.590 54.668 56.287 -0.048 0.000 0.954 291 K CB 0.544 33.029 32.500 -0.025 0.000 1.203 291 K HN 0.524 nan 8.250 nan 0.000 0.611 292 P HA 0.149 nan 4.420 nan 0.000 0.276 292 P C -0.323 176.939 177.300 -0.063 0.000 1.261 292 P CA -0.599 62.463 63.100 -0.063 0.000 0.800 292 P CB 0.993 32.650 31.700 -0.072 0.000 1.066 293 V N -3.151 116.734 119.914 -0.048 0.000 2.732 293 V HA 0.655 4.779 4.120 0.006 0.000 0.310 293 V C -2.361 173.716 176.094 -0.029 0.000 1.053 293 V CA -2.249 60.027 62.300 -0.040 0.000 0.957 293 V CB 0.740 32.541 31.823 -0.037 0.000 1.018 293 V HN 0.486 nan 8.190 nan 0.000 0.452 294 P HA 0.305 nan 4.420 nan 0.000 0.278 294 P C -1.054 176.310 177.300 0.107 0.000 1.258 294 P CA -0.204 62.911 63.100 0.026 0.000 0.811 294 P CB 0.408 31.963 31.700 -0.242 0.000 1.063 295 H N 0.797 119.939 119.070 0.120 0.000 2.761 295 H HA 0.375 4.935 4.556 0.007 0.000 0.284 295 H C -0.327 175.086 175.328 0.142 0.000 1.105 295 H CA -0.574 55.535 56.048 0.100 0.000 1.352 295 H CB -0.071 29.748 29.762 0.094 0.000 1.423 295 H HN 0.190 nan 8.280 nan 0.000 0.464 296 L N 4.728 126.134 121.223 0.304 0.000 2.343 296 L HA 0.434 4.778 4.340 0.006 0.000 0.275 296 L C 0.304 177.261 176.870 0.146 0.000 1.056 296 L CA -0.735 54.208 54.840 0.171 0.000 0.804 296 L CB 1.652 43.741 42.059 0.051 0.000 1.203 296 L HN 0.549 nan 8.230 nan 0.000 0.440 297 R N 3.046 123.595 120.500 0.081 0.000 2.310 297 R HA 0.495 4.838 4.340 0.006 0.000 0.316 297 R C -0.839 175.488 176.300 0.045 0.000 1.004 297 R CA -0.451 55.673 56.100 0.041 0.000 0.900 297 R CB 0.682 30.984 30.300 0.003 0.000 1.152 297 R HN 0.584 nan 8.270 nan 0.000 0.513 298 L N 0.000 121.234 121.223 0.019 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.851 54.840 0.019 0.000 0.813 298 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502