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 3akl_1_D DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PXXXXXXXXX DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT TXXYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRAXXXXE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.258 177.300 -0.070 0.000 1.155 2 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 3 T N -1.438 113.060 114.554 -0.095 0.000 2.681 3 T HA 0.597 4.947 4.350 -0.000 0.000 0.333 3 T C 0.396 175.046 174.700 -0.083 0.000 1.049 3 T CA -0.452 61.589 62.100 -0.098 0.000 1.002 3 T CB 0.163 69.002 68.868 -0.049 0.000 1.161 3 T HN 0.367 nan 8.240 nan 0.000 0.519 4 I N 0.824 121.311 120.570 -0.138 0.000 2.441 4 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 4 I C -0.698 175.144 176.117 -0.459 0.000 0.994 4 I CA -0.833 60.242 61.300 -0.376 0.000 1.144 4 I CB 1.816 39.356 38.000 -0.766 0.000 1.314 4 I HN 0.646 nan 8.210 nan 0.000 0.445 5 D N 5.318 125.489 120.400 -0.382 0.000 2.441 5 D HA 0.297 4.937 4.640 -0.000 0.000 0.231 5 D C 0.097 176.231 176.300 -0.276 0.000 1.073 5 D CA -0.271 53.552 54.000 -0.296 0.000 0.850 5 D CB 0.751 41.457 40.800 -0.156 0.000 1.062 5 D HN 0.309 nan 8.370 nan 0.000 0.524 6 F N 1.299 121.226 119.950 -0.038 0.000 2.789 6 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 6 F C 2.368 178.201 175.800 0.054 0.000 1.132 6 F CA -0.017 58.026 58.000 0.073 0.000 1.404 6 F CB 0.256 39.328 39.000 0.120 0.000 1.114 6 F HN 0.292 nan 8.300 nan 0.000 0.584 7 T N 0.424 114.848 114.554 -0.217 0.000 2.649 7 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 7 T C 1.391 175.768 174.700 -0.538 0.000 1.036 7 T CA 1.844 63.427 62.100 -0.861 0.000 1.157 7 T CB -0.513 67.732 68.868 -1.039 0.000 0.861 7 T HN 0.298 nan 8.240 nan 0.000 0.445 8 F N -0.019 119.929 119.950 -0.003 0.000 2.727 8 F HA 0.270 4.798 4.527 0.000 0.000 0.302 8 F C 1.397 177.288 175.800 0.151 0.000 1.097 8 F CA -1.144 56.890 58.000 0.057 0.000 1.330 8 F CB -0.033 38.986 39.000 0.031 0.000 1.084 8 F HN 0.069 nan 8.300 nan 0.000 0.578 9 C N 1.334 120.861 119.300 0.378 0.000 2.727 9 C HA -0.036 4.424 4.460 -0.000 0.000 0.401 9 C C 1.050 176.252 174.990 0.352 0.000 1.294 9 C CA -0.483 58.765 59.018 0.382 0.000 2.134 9 C CB 0.020 28.039 27.740 0.464 0.000 2.724 9 C HN 0.396 nan 8.230 nan 0.000 0.677 10 E N 2.117 122.516 120.200 0.332 0.000 2.217 10 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 10 E C -0.215 176.621 176.600 0.393 0.000 1.068 10 E CA -0.263 56.319 56.400 0.303 0.000 0.882 10 E CB 0.463 30.272 29.700 0.182 0.000 1.039 10 E HN 0.624 nan 8.360 nan 0.000 0.418 11 I N 3.622 124.371 120.570 0.299 0.000 2.519 11 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 11 I C -0.516 175.764 176.117 0.271 0.000 1.047 11 I CA -0.597 60.857 61.300 0.257 0.000 1.381 11 I CB 0.889 39.000 38.000 0.185 0.000 1.417 11 I HN 0.456 nan 8.210 nan 0.000 0.540 12 N N 7.887 126.718 118.700 0.218 0.000 2.462 12 N HA 0.429 5.169 4.740 -0.000 0.000 0.242 12 N C -2.172 173.402 175.510 0.106 0.000 1.010 12 N CA -2.455 50.709 53.050 0.190 0.000 0.939 12 N CB 1.256 39.795 38.487 0.087 0.000 1.127 12 N HN 0.387 nan 8.380 nan 0.000 0.509 13 P HA 0.092 nan 4.420 nan 0.000 0.235 13 P C 0.301 177.619 177.300 0.031 0.000 1.177 13 P CA 0.602 63.738 63.100 0.060 0.000 0.785 13 P CB 0.433 32.171 31.700 0.062 0.000 0.885 14 K N -0.030 120.388 120.400 0.030 0.000 2.469 14 K HA 0.177 4.497 4.320 -0.000 0.000 0.201 14 K C 0.340 176.914 176.600 -0.043 0.000 1.028 14 K CA 0.091 56.379 56.287 0.000 0.000 1.170 14 K CB 0.154 32.663 32.500 0.014 0.000 0.874 14 K HN 0.069 nan 8.250 nan 0.000 0.507 15 K N -0.446 119.919 120.400 -0.058 0.000 2.501 15 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 15 K C -0.582 175.911 176.600 -0.179 0.000 0.934 15 K CA -0.539 55.653 56.287 -0.158 0.000 0.797 15 K CB 1.821 34.222 32.500 -0.164 0.000 1.270 15 K HN 0.039 nan 8.250 nan 0.000 0.431 16 G N 1.536 110.110 108.800 -0.376 0.000 3.022 16 G HA2 0.819 4.779 3.960 -0.000 0.000 0.284 16 G HA3 0.819 4.779 3.960 -0.000 0.000 0.284 16 G C -1.609 172.874 174.900 -0.694 0.000 1.375 16 G CA -0.710 44.224 45.100 -0.277 0.000 0.902 16 G HN 0.330 nan 8.290 nan 0.000 0.538 17 F N -1.133 118.778 119.950 -0.064 0.000 2.641 17 F HA 0.572 5.098 4.527 -0.000 0.000 0.308 17 F C 0.851 176.625 175.800 -0.043 0.000 1.105 17 F CA -0.433 57.524 58.000 -0.073 0.000 0.964 17 F CB 1.883 40.828 39.000 -0.091 0.000 1.294 17 F HN 0.816 nan 8.300 nan 0.000 0.442 18 G N 0.331 109.209 108.800 0.131 0.000 2.529 18 G HA2 0.482 4.442 3.960 -0.000 0.000 0.277 18 G HA3 0.482 4.442 3.960 -0.000 0.000 0.277 18 G C 0.087 175.054 174.900 0.113 0.000 1.383 18 G CA 0.126 45.283 45.100 0.096 0.000 1.050 18 G HN 1.521 nan 8.290 nan 0.000 0.526 19 G N -3.724 105.137 108.800 0.102 0.000 2.742 19 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 19 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 19 G C 0.197 175.143 174.900 0.076 0.000 1.220 19 G CA 0.341 45.501 45.100 0.101 0.000 0.783 19 G HN 1.646 nan 8.290 nan 0.000 0.646 20 A N 0.965 123.829 122.820 0.073 0.000 2.085 20 A HA 0.339 4.659 4.320 -0.000 0.000 0.208 20 A C 1.093 178.706 177.584 0.049 0.000 1.191 20 A CA 0.880 52.949 52.037 0.052 0.000 0.799 20 A CB 0.097 19.121 19.000 0.041 0.000 0.877 20 A HN 0.685 nan 8.150 nan 0.000 0.473 21 N N 1.600 120.334 118.700 0.057 0.000 3.188 21 N HA 0.446 5.186 4.740 -0.000 0.000 0.279 21 N C 0.260 175.801 175.510 0.052 0.000 1.213 21 N CA 1.088 54.171 53.050 0.055 0.000 1.138 21 N CB 0.230 38.753 38.487 0.059 0.000 1.417 21 N HN 0.653 nan 8.380 nan 0.000 0.526 22 G N 0.939 109.769 108.800 0.051 0.000 2.619 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 22 G C -0.979 173.954 174.900 0.055 0.000 1.256 22 G CA -1.106 44.030 45.100 0.060 0.000 0.826 22 G HN 0.504 nan 8.290 nan 0.000 0.619 23 N N 0.788 119.522 118.700 0.057 0.000 2.493 23 N HA 0.636 5.376 4.740 -0.000 0.000 0.275 23 N C -0.039 175.522 175.510 0.086 0.000 1.186 23 N CA -0.572 52.487 53.050 0.016 0.000 0.978 23 N CB 0.972 39.391 38.487 -0.113 0.000 1.184 23 N HN 0.641 nan 8.380 nan 0.000 0.487 24 K N 0.968 121.393 120.400 0.042 0.000 2.482 24 K HA 0.603 4.923 4.320 -0.000 0.000 0.257 24 K C -0.968 175.644 176.600 0.019 0.000 0.969 24 K CA -0.661 55.632 56.287 0.010 0.000 0.842 24 K CB 2.013 34.375 32.500 -0.231 0.000 1.359 24 K HN 0.666 nan 8.250 nan 0.000 0.441 25 I N -2.941 117.615 120.570 -0.025 0.000 2.894 25 I HA 0.400 4.570 4.170 -0.000 0.000 0.302 25 I C -0.602 175.532 176.117 0.029 0.000 1.188 25 I CA -0.740 60.583 61.300 0.039 0.000 1.014 25 I CB 2.374 40.362 38.000 -0.019 0.000 1.242 25 I HN 0.481 nan 8.210 nan 0.000 0.430 26 S N 4.847 120.665 115.700 0.197 0.000 2.499 26 S HA 0.670 5.140 4.470 -0.000 0.000 0.275 26 S C -0.485 174.121 174.600 0.009 0.000 1.257 26 S CA -0.478 57.802 58.200 0.133 0.000 1.050 26 S CB 0.201 63.484 63.200 0.139 0.000 0.937 26 S HN 0.572 nan 8.310 nan 0.000 0.490 27 L N 2.802 123.996 121.223 -0.049 0.000 2.376 27 L HA 0.768 5.108 4.340 -0.000 0.000 0.258 27 L C -1.498 175.373 176.870 0.002 0.000 1.013 27 L CA -1.101 53.748 54.840 0.015 0.000 0.822 27 L CB 0.441 42.532 42.059 0.053 0.000 1.388 27 L HN 0.451 nan 8.230 nan 0.000 0.413 28 F N 1.839 121.901 119.950 0.187 0.000 2.411 28 F HA 0.501 5.028 4.527 -0.000 0.000 0.350 28 F C -0.555 175.424 175.800 0.299 0.000 1.114 28 F CA 0.273 58.414 58.000 0.235 0.000 1.135 28 F CB 1.052 40.156 39.000 0.173 0.000 1.120 28 F HN 0.529 nan 8.300 nan 0.000 0.495 29 Y N 4.294 124.789 120.300 0.326 0.000 2.331 29 Y HA 0.268 4.818 4.550 0.000 0.000 0.334 29 Y C 0.181 176.255 175.900 0.291 0.000 0.960 29 Y CA -1.081 57.145 58.100 0.210 0.000 1.130 29 Y CB 0.709 39.066 38.460 -0.172 0.000 1.164 29 Y HN 0.654 nan 8.280 nan 0.000 0.458 30 N N 4.651 123.225 118.700 -0.210 0.000 2.727 30 N HA -0.332 4.408 4.740 -0.000 0.000 0.249 30 N C -0.302 175.251 175.510 0.072 0.000 1.048 30 N CA 1.726 54.678 53.050 -0.163 0.000 0.714 30 N CB -1.361 36.934 38.487 -0.320 0.000 0.959 30 N HN 1.015 nan 8.380 nan 0.000 0.544 31 N N -1.976 116.836 118.700 0.186 0.000 2.828 31 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 31 N C -1.053 174.706 175.510 0.415 0.000 1.044 31 N CA 1.328 54.539 53.050 0.268 0.000 0.851 31 N CB -0.286 38.274 38.487 0.120 0.000 1.136 31 N HN 0.534 nan 8.380 nan 0.000 0.572 32 E N 0.333 120.782 120.200 0.415 0.000 2.227 32 E HA 0.329 4.679 4.350 -0.000 0.000 0.268 32 E C -0.541 176.194 176.600 0.225 0.000 0.907 32 E CA -0.979 55.604 56.400 0.306 0.000 0.786 32 E CB 1.806 31.652 29.700 0.244 0.000 1.191 32 E HN -0.055 nan 8.360 nan 0.000 0.411 33 L N 2.414 123.591 121.223 -0.076 0.000 2.410 33 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 33 L C -0.821 175.919 176.870 -0.217 0.000 1.152 33 L CA 0.376 55.063 54.840 -0.255 0.000 0.855 33 L CB -0.511 41.374 42.059 -0.290 0.000 1.129 33 L HN 0.458 nan 8.230 nan 0.000 0.463 34 Y N 3.177 123.357 120.300 -0.200 0.000 2.499 34 Y HA 0.435 4.985 4.550 -0.000 0.000 0.347 34 Y C 0.258 175.989 175.900 -0.281 0.000 0.987 34 Y CA -0.824 57.148 58.100 -0.214 0.000 1.044 34 Y CB 1.981 40.286 38.460 -0.257 0.000 1.245 34 Y HN 0.438 nan 8.280 nan 0.000 0.461 35 M N 4.328 123.755 119.600 -0.288 0.000 2.077 35 M HA 0.427 4.907 4.480 -0.000 0.000 0.348 35 M C -1.744 174.270 176.300 -0.476 0.000 1.252 35 M CA -0.567 54.316 55.300 -0.694 0.000 1.096 35 M CB 0.045 31.948 32.600 -1.162 0.000 1.568 35 M HN 0.436 nan 8.290 nan 0.000 0.456 36 V N 6.414 126.063 119.914 -0.441 0.000 2.333 36 V HA 0.313 4.433 4.120 -0.000 0.000 0.274 36 V C 0.133 176.000 176.094 -0.377 0.000 1.028 36 V CA -0.677 61.361 62.300 -0.437 0.000 0.851 36 V CB 0.992 32.509 31.823 -0.509 0.000 1.000 36 V HN 0.729 nan 8.190 nan 0.000 0.456 37 K N 4.515 124.693 120.400 -0.370 0.000 2.284 37 K HA 0.431 4.751 4.320 -0.000 0.000 0.287 37 K C -0.658 175.754 176.600 -0.313 0.000 1.081 37 K CA -0.287 55.854 56.287 -0.244 0.000 0.910 37 K CB 0.590 32.975 32.500 -0.191 0.000 1.088 37 K HN 0.437 nan 8.250 nan 0.000 0.478 38 F N 4.660 124.508 119.950 -0.170 0.000 2.444 38 F HA 0.213 4.740 4.527 -0.001 0.000 0.331 38 F C -1.532 174.218 175.800 -0.083 0.000 1.167 38 F CA -1.730 56.194 58.000 -0.126 0.000 1.262 38 F CB 0.245 39.177 39.000 -0.114 0.000 1.196 38 F HN 0.398 nan 8.300 nan 0.000 0.583 39 P HA 0.270 nan 4.420 nan 0.000 0.305 39 P C -2.691 174.659 177.300 0.083 0.000 1.378 39 P CA -1.884 61.251 63.100 0.058 0.000 0.926 39 P CB 1.062 32.770 31.700 0.014 0.000 1.051 40 P HA 0.136 nan 4.420 nan 0.000 0.268 40 P C 0.811 178.141 177.300 0.051 0.000 1.204 40 P CA -0.121 63.012 63.100 0.056 0.000 0.768 40 P CB 1.364 33.095 31.700 0.052 0.000 0.842 41 K N 2.716 123.141 120.400 0.042 0.000 2.097 41 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 41 K C -0.871 175.749 176.600 0.033 0.000 1.049 41 K CA 0.461 56.769 56.287 0.036 0.000 0.933 41 K CB -2.014 30.503 32.500 0.028 0.000 0.717 41 K HN 0.531 nan 8.250 nan 0.000 0.442 53 G N 0.514 109.415 108.800 0.169 0.000 2.494 53 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 53 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 53 G C 1.579 176.523 174.900 0.075 0.000 1.140 53 G CA 1.037 46.215 45.100 0.130 0.000 0.801 53 G HN 0.378 nan 8.290 nan 0.000 0.536 54 C N 0.291 119.584 119.300 -0.013 0.000 2.440 54 C HA 0.079 4.539 4.460 -0.000 0.000 0.278 54 C C 2.437 177.339 174.990 -0.146 0.000 1.295 54 C CA 0.229 59.154 59.018 -0.156 0.000 1.738 54 C CB -1.269 26.255 27.740 -0.360 0.000 1.987 54 C HN 0.424 nan 8.230 nan 0.000 0.492 55 F N 1.446 121.406 119.950 0.017 0.000 2.206 55 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 55 F C 2.648 178.519 175.800 0.119 0.000 1.090 55 F CA 1.475 59.502 58.000 0.045 0.000 1.323 55 F CB -0.692 38.291 39.000 -0.027 0.000 1.028 55 F HN 0.076 nan 8.300 nan 0.000 0.492 56 S N -0.208 115.660 115.700 0.279 0.000 2.356 56 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 56 S C 1.904 176.598 174.600 0.157 0.000 1.032 56 S CA 1.539 59.865 58.200 0.210 0.000 1.005 56 S CB -0.359 62.944 63.200 0.172 0.000 0.867 56 S HN 0.309 nan 8.310 nan 0.000 0.449 57 E N 0.844 121.120 120.200 0.127 0.000 2.033 57 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 57 E C 1.785 178.480 176.600 0.159 0.000 1.011 57 E CA 1.738 58.199 56.400 0.102 0.000 0.815 57 E CB -0.645 29.097 29.700 0.069 0.000 0.755 57 E HN 0.594 nan 8.360 nan 0.000 0.451 58 Y N 0.318 120.665 120.300 0.078 0.000 2.030 58 Y HA -0.289 4.261 4.550 -0.000 0.000 0.274 58 Y C 2.196 178.224 175.900 0.213 0.000 1.153 58 Y CA 2.393 60.588 58.100 0.157 0.000 1.115 58 Y CB -0.738 37.761 38.460 0.066 0.000 0.969 58 Y HN -0.009 nan 8.280 nan 0.000 0.488 59 V N 0.911 121.021 119.914 0.327 0.000 2.255 59 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 59 V C 2.750 178.881 176.094 0.061 0.000 1.051 59 V CA 2.057 64.451 62.300 0.157 0.000 1.018 59 V CB -1.890 30.052 31.823 0.199 0.000 0.641 59 V HN 0.633 nan 8.190 nan 0.000 0.445 60 A N -0.856 122.001 122.820 0.062 0.000 1.892 60 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 60 A C 2.365 179.929 177.584 -0.032 0.000 1.188 60 A CA 2.545 54.577 52.037 -0.008 0.000 0.631 60 A CB -1.256 17.731 19.000 -0.022 0.000 0.822 60 A HN 0.607 nan 8.150 nan 0.000 0.447 61 C N -1.734 117.557 119.300 -0.013 0.000 2.446 61 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 61 C C 2.561 177.478 174.990 -0.122 0.000 1.275 61 C CA 0.816 59.794 59.018 -0.066 0.000 1.727 61 C CB -1.584 26.119 27.740 -0.061 0.000 2.010 61 C HN 0.649 nan 8.230 nan 0.000 0.486 62 H N 0.322 119.272 119.070 -0.199 0.000 2.353 62 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 62 H C 2.187 177.430 175.328 -0.141 0.000 1.090 62 H CA 1.779 57.702 56.048 -0.209 0.000 1.327 62 H CB -0.209 29.356 29.762 -0.329 0.000 1.383 62 H HN 0.477 nan 8.280 nan 0.000 0.508 63 I N 0.181 120.744 120.570 -0.012 0.000 2.226 63 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 63 I C 2.564 178.628 176.117 -0.089 0.000 1.100 63 I CA 0.572 61.835 61.300 -0.062 0.000 1.374 63 I CB -0.222 37.726 38.000 -0.086 0.000 1.057 63 I HN -0.008 nan 8.210 nan 0.000 0.413 64 V N 1.360 121.215 119.914 -0.098 0.000 2.380 64 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 64 V C 2.231 178.266 176.094 -0.097 0.000 1.063 64 V CA 2.383 64.617 62.300 -0.110 0.000 1.055 64 V CB -0.913 30.843 31.823 -0.113 0.000 0.657 64 V HN 0.512 nan 8.190 nan 0.000 0.455 65 N N 0.491 119.130 118.700 -0.101 0.000 2.171 65 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 65 N C 2.006 177.473 175.510 -0.072 0.000 1.021 65 N CA 1.578 54.571 53.050 -0.096 0.000 0.854 65 N CB -0.240 38.166 38.487 -0.135 0.000 0.994 65 N HN 0.536 nan 8.380 nan 0.000 0.426 66 S N -0.553 115.108 115.700 -0.065 0.000 2.442 66 S HA -0.072 4.398 4.470 -0.000 0.000 0.236 66 S C 1.635 176.195 174.600 -0.067 0.000 1.007 66 S CA 0.485 58.652 58.200 -0.055 0.000 0.965 66 S CB -0.360 62.809 63.200 -0.050 0.000 0.773 66 S HN 0.210 nan 8.310 nan 0.000 0.504 67 L N 1.681 122.856 121.223 -0.079 0.000 2.552 67 L HA 0.325 4.665 4.340 -0.000 0.000 0.227 67 L C 1.936 178.767 176.870 -0.064 0.000 1.146 67 L CA 0.895 55.684 54.840 -0.084 0.000 0.858 67 L CB -1.167 40.833 42.059 -0.098 0.000 0.969 67 L HN 0.643 nan 8.230 nan 0.000 0.451 68 G N -1.108 107.659 108.800 -0.054 0.000 2.143 68 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.249 68 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.249 68 G C 0.382 175.264 174.900 -0.030 0.000 0.981 68 G CA 0.261 45.339 45.100 -0.037 0.000 0.665 68 G HN 0.258 nan 8.290 nan 0.000 0.528 69 L N -0.423 120.774 121.223 -0.043 0.000 2.360 69 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 69 L C 1.017 177.870 176.870 -0.027 0.000 1.057 69 L CA -0.827 53.996 54.840 -0.028 0.000 0.803 69 L CB 1.285 43.312 42.059 -0.052 0.000 1.207 69 L HN 0.046 nan 8.230 nan 0.000 0.445 70 K N 1.852 122.253 120.400 0.002 0.000 2.228 70 K HA 0.255 4.575 4.320 -0.000 0.000 0.284 70 K C -0.834 175.741 176.600 -0.041 0.000 1.088 70 K CA -0.074 56.195 56.287 -0.030 0.000 0.941 70 K CB 0.401 32.881 32.500 -0.034 0.000 1.158 70 K HN 0.309 nan 8.250 nan 0.000 0.438 71 V N 4.212 124.088 119.914 -0.063 0.000 2.864 71 V HA 0.218 4.338 4.120 -0.000 0.000 0.314 71 V C -0.622 175.444 176.094 -0.046 0.000 1.073 71 V CA -0.840 61.428 62.300 -0.053 0.000 0.956 71 V CB 1.971 33.751 31.823 -0.071 0.000 1.023 71 V HN 0.842 nan 8.190 nan 0.000 0.435 72 Q N 3.480 123.300 119.800 0.034 0.000 2.395 72 Q HA 0.195 4.535 4.340 -0.000 0.000 0.271 72 Q C -0.424 175.583 176.000 0.011 0.000 1.026 72 Q CA -0.001 55.869 55.803 0.112 0.000 0.900 72 Q CB 0.631 29.556 28.738 0.312 0.000 1.266 72 Q HN 0.732 nan 8.270 nan 0.000 0.430 73 E N 1.746 121.954 120.200 0.013 0.000 2.360 73 E HA 0.174 4.523 4.350 -0.000 0.000 0.269 73 E C -0.420 176.200 176.600 0.034 0.000 1.022 73 E CA 0.172 56.555 56.400 -0.029 0.000 0.887 73 E CB 0.981 30.691 29.700 0.016 0.000 0.990 73 E HN 0.753 nan 8.360 nan 0.000 0.426 74 T N 0.274 114.840 114.554 0.019 0.000 2.906 74 T HA 0.725 5.075 4.350 -0.000 0.000 0.295 74 T C -0.546 174.390 174.700 0.394 0.000 1.075 74 T CA -0.928 61.286 62.100 0.190 0.000 1.005 74 T CB 0.998 69.970 68.868 0.173 0.000 1.136 74 T HN 0.296 nan 8.240 nan 0.000 0.498 75 L N 0.955 122.427 121.223 0.416 0.000 2.424 75 L HA 0.617 4.956 4.340 -0.000 0.000 0.258 75 L C -1.612 175.441 176.870 0.305 0.000 0.995 75 L CA -1.310 53.799 54.840 0.449 0.000 0.821 75 L CB 2.418 44.643 42.059 0.276 0.000 1.383 75 L HN 0.494 nan 8.230 nan 0.000 0.410 76 L N 1.204 122.513 121.223 0.143 0.000 2.316 76 L HA 0.805 5.145 4.340 -0.000 0.000 0.280 76 L C 0.131 177.075 176.870 0.124 0.000 1.006 76 L CA 0.163 54.990 54.840 -0.022 0.000 0.836 76 L CB 1.080 42.940 42.059 -0.332 0.000 1.221 76 L HN 0.680 nan 8.230 nan 0.000 0.418 77 G N 1.485 110.326 108.800 0.068 0.000 3.176 77 G HA2 0.722 4.682 3.960 -0.000 0.000 0.272 77 G HA3 0.722 4.682 3.960 -0.000 0.000 0.272 77 G C -0.848 173.897 174.900 -0.259 0.000 1.349 77 G CA -0.021 45.022 45.100 -0.095 0.000 0.953 77 G HN 0.526 nan 8.290 nan 0.000 0.559 78 T N -3.174 111.250 114.554 -0.216 0.000 2.942 78 T HA 0.680 5.030 4.350 -0.000 0.000 0.289 78 T C -1.594 173.122 174.700 0.028 0.000 1.044 78 T CA -0.778 61.212 62.100 -0.184 0.000 1.023 78 T CB 2.060 70.812 68.868 -0.193 0.000 1.123 78 T HN 0.817 nan 8.240 nan 0.000 0.512 79 Y N 0.864 121.100 120.300 -0.107 0.000 2.287 79 Y HA 0.363 4.913 4.550 -0.000 0.000 0.325 79 Y C -0.147 175.745 175.900 -0.015 0.000 1.139 79 Y CA -0.739 57.343 58.100 -0.030 0.000 1.167 79 Y CB 0.971 39.449 38.460 0.030 0.000 1.158 79 Y HN 0.991 nan 8.280 nan 0.000 0.434 80 K N 5.404 125.589 120.400 -0.358 0.000 3.311 80 K HA -0.340 3.980 4.320 -0.000 0.000 0.270 80 K C 0.096 176.670 176.600 -0.043 0.000 0.927 80 K CA 1.193 57.352 56.287 -0.213 0.000 0.706 80 K CB -1.032 31.380 32.500 -0.148 0.000 1.418 80 K HN 0.959 nan 8.250 nan 0.000 0.459 81 N N -2.396 116.269 118.700 -0.058 0.000 2.967 81 N HA -0.157 4.583 4.740 -0.000 0.000 0.212 81 N C -0.588 174.917 175.510 -0.009 0.000 0.884 81 N CA 1.958 54.990 53.050 -0.031 0.000 1.030 81 N CB -0.689 37.787 38.487 -0.019 0.000 1.018 81 N HN 0.454 nan 8.380 nan 0.000 0.596 82 K N 0.637 121.058 120.400 0.036 0.000 2.174 82 K HA 0.506 4.826 4.320 -0.000 0.000 0.275 82 K C 0.228 176.763 176.600 -0.109 0.000 1.015 82 K CA -0.481 55.815 56.287 0.016 0.000 0.933 82 K CB 1.365 33.947 32.500 0.138 0.000 1.025 82 K HN 0.135 nan 8.250 nan 0.000 0.463 83 I N 2.420 122.870 120.570 -0.200 0.000 2.529 83 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 83 I C -0.760 175.104 176.117 -0.423 0.000 1.082 83 I CA 0.030 61.088 61.300 -0.404 0.000 1.406 83 I CB 0.882 38.589 38.000 -0.488 0.000 1.405 83 I HN 0.247 nan 8.210 nan 0.000 0.548 84 V N 7.444 127.072 119.914 -0.476 0.000 2.925 84 V HA 0.453 4.573 4.120 -0.000 0.000 0.311 84 V C -1.191 174.657 176.094 -0.411 0.000 1.104 84 V CA -0.703 61.290 62.300 -0.512 0.000 0.954 84 V CB 2.471 33.918 31.823 -0.626 0.000 1.022 84 V HN 0.376 nan 8.190 nan 0.000 0.427 85 V N 6.277 125.958 119.914 -0.389 0.000 2.347 85 V HA 0.882 5.002 4.120 -0.000 0.000 0.280 85 V C 0.249 176.201 176.094 -0.237 0.000 1.021 85 V CA 0.125 62.282 62.300 -0.237 0.000 0.847 85 V CB 1.266 32.995 31.823 -0.157 0.000 0.990 85 V HN 1.202 nan 8.190 nan 0.000 0.444 86 A N 6.327 129.034 122.820 -0.189 0.000 2.292 86 A HA 0.703 5.022 4.320 -0.000 0.000 0.319 86 A C -0.303 177.320 177.584 0.065 0.000 1.206 86 A CA -0.396 51.506 52.037 -0.225 0.000 0.835 86 A CB 0.639 19.259 19.000 -0.633 0.000 1.164 86 A HN 0.963 nan 8.150 nan 0.000 0.505 87 C N 2.331 121.661 119.300 0.049 0.000 2.340 87 C HA 0.501 4.961 4.460 -0.000 0.000 0.323 87 C C 0.446 175.368 174.990 -0.113 0.000 1.260 87 C CA -0.993 58.038 59.018 0.022 0.000 1.464 87 C CB 0.388 28.088 27.740 -0.066 0.000 2.156 87 C HN 0.989 nan 8.230 nan 0.000 0.476 88 K N 2.242 122.509 120.400 -0.221 0.000 2.466 88 K HA -0.038 4.282 4.320 -0.000 0.000 0.278 88 K C 0.245 176.621 176.600 -0.374 0.000 1.048 88 K CA 0.643 56.568 56.287 -0.604 0.000 1.088 88 K CB 0.213 32.508 32.500 -0.342 0.000 0.884 88 K HN 0.703 nan 8.250 nan 0.000 0.478 89 D N 4.621 124.753 120.400 -0.447 0.000 2.358 89 D HA -0.039 4.601 4.640 -0.000 0.000 0.258 89 D C 0.091 176.247 176.300 -0.240 0.000 1.223 89 D CA -0.163 53.623 54.000 -0.355 0.000 0.886 89 D CB 0.248 40.915 40.800 -0.221 0.000 1.120 89 D HN 0.502 nan 8.370 nan 0.000 0.482 90 F N 0.974 120.857 119.950 -0.110 0.000 2.639 90 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 90 F C 0.573 176.310 175.800 -0.105 0.000 1.097 90 F CA -0.748 57.180 58.000 -0.120 0.000 1.294 90 F CB 0.001 38.917 39.000 -0.140 0.000 1.027 90 F HN 0.089 nan 8.300 nan 0.000 0.550 91 T N -0.564 113.959 114.554 -0.051 0.000 2.841 91 T HA 0.732 5.082 4.350 -0.000 0.000 0.283 91 T C -0.291 174.425 174.700 0.027 0.000 1.000 91 T CA -0.048 62.090 62.100 0.063 0.000 0.977 91 T CB 2.350 71.210 68.868 -0.014 0.000 0.979 91 T HN 0.305 nan 8.240 nan 0.000 0.446 96 E N 1.488 121.794 120.200 0.176 0.000 2.224 96 E HA 0.521 4.871 4.350 -0.000 0.000 0.265 96 E C -1.999 174.681 176.600 0.134 0.000 0.878 96 E CA -1.024 55.431 56.400 0.093 0.000 0.759 96 E CB 1.820 31.544 29.700 0.039 0.000 1.164 96 E HN 0.556 nan 8.360 nan 0.000 0.414 97 L N 5.793 127.077 121.223 0.102 0.000 2.283 97 L HA 0.318 4.658 4.340 -0.000 0.000 0.287 97 L C -1.490 175.474 176.870 0.157 0.000 1.073 97 L CA -0.324 54.599 54.840 0.139 0.000 0.822 97 L CB 1.076 43.177 42.059 0.070 0.000 1.186 97 L HN 0.313 nan 8.230 nan 0.000 0.436 98 V N 5.378 125.441 119.914 0.248 0.000 2.328 98 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 98 V C -0.205 176.068 176.094 0.299 0.000 1.021 98 V CA -0.938 61.519 62.300 0.261 0.000 0.838 98 V CB 0.943 32.947 31.823 0.303 0.000 0.999 98 V HN 0.857 nan 8.190 nan 0.000 0.447 99 D N 2.962 123.468 120.400 0.177 0.000 2.363 99 D HA -0.030 4.610 4.640 -0.000 0.000 0.240 99 D C 0.949 177.255 176.300 0.010 0.000 1.236 99 D CA -0.425 53.627 54.000 0.087 0.000 0.927 99 D CB 0.756 41.594 40.800 0.063 0.000 1.150 99 D HN 0.308 nan 8.370 nan 0.000 0.458 100 F N -0.161 119.526 119.950 -0.439 0.000 2.186 100 F HA -0.067 4.459 4.527 -0.000 0.000 0.299 100 F C 2.134 177.755 175.800 -0.298 0.000 1.090 100 F CA 0.841 58.513 58.000 -0.546 0.000 1.307 100 F CB -0.131 37.944 39.000 -1.542 0.000 1.019 100 F HN 0.383 nan 8.300 nan 0.000 0.489 101 L N -0.529 120.630 121.223 -0.107 0.000 1.997 101 L HA -0.350 3.990 4.340 -0.000 0.000 0.216 101 L C 2.491 179.280 176.870 -0.135 0.000 1.074 101 L CA 2.167 56.976 54.840 -0.052 0.000 0.763 101 L CB -0.744 41.328 42.059 0.023 0.000 0.890 101 L HN 0.119 nan 8.230 nan 0.000 0.434 102 S N -0.251 115.390 115.700 -0.098 0.000 2.383 102 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 102 S C 1.795 176.288 174.600 -0.178 0.000 1.030 102 S CA 1.447 59.601 58.200 -0.076 0.000 1.002 102 S CB -0.304 62.901 63.200 0.009 0.000 0.829 102 S HN 0.423 nan 8.310 nan 0.000 0.467 103 L N 1.269 122.294 121.223 -0.331 0.000 2.005 103 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 103 L C 2.520 179.045 176.870 -0.575 0.000 1.072 103 L CA 1.543 56.034 54.840 -0.582 0.000 0.744 103 L CB -0.369 41.169 42.059 -0.867 0.000 0.895 103 L HN 0.260 nan 8.230 nan 0.000 0.433 104 K N 0.185 120.165 120.400 -0.700 0.000 2.113 104 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 104 K C 1.664 178.140 176.600 -0.207 0.000 1.047 104 K CA 1.984 58.012 56.287 -0.431 0.000 0.928 104 K CB -0.218 32.161 32.500 -0.202 0.000 0.716 104 K HN 0.436 nan 8.250 nan 0.000 0.446 105 N N -0.459 118.137 118.700 -0.174 0.000 2.417 105 N HA -0.149 4.591 4.740 -0.000 0.000 0.187 105 N C 1.244 176.698 175.510 -0.093 0.000 1.027 105 N CA 1.537 54.528 53.050 -0.098 0.000 0.891 105 N CB 0.015 38.461 38.487 -0.069 0.000 0.956 105 N HN 0.421 nan 8.380 nan 0.000 0.442 106 T N -2.245 112.228 114.554 -0.136 0.000 3.065 106 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 106 T C 0.800 175.456 174.700 -0.073 0.000 1.099 106 T CA -0.103 61.936 62.100 -0.102 0.000 1.063 106 T CB 0.130 68.918 68.868 -0.133 0.000 0.948 106 T HN -0.043 nan 8.240 nan 0.000 0.506 107 M N 2.995 122.551 119.600 -0.075 0.000 3.436 107 M HA 0.293 4.773 4.480 -0.000 0.000 0.240 107 M C 0.999 177.281 176.300 -0.031 0.000 1.469 107 M CA -0.381 54.911 55.300 -0.014 0.000 1.622 107 M CB -0.625 31.991 32.600 0.026 0.000 1.098 107 M HN 0.453 nan 8.290 nan 0.000 0.568 108 I N -1.344 119.213 120.570 -0.022 0.000 3.444 108 I HA -0.083 4.087 4.170 -0.000 0.000 0.287 108 I C 1.379 177.478 176.117 -0.030 0.000 1.302 108 I CA 0.954 62.238 61.300 -0.026 0.000 1.368 108 I CB -0.305 37.685 38.000 -0.016 0.000 1.048 108 I HN 0.412 nan 8.210 nan 0.000 0.487 109 E N 2.045 122.229 120.200 -0.025 0.000 2.051 109 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 109 E C 0.599 177.126 176.600 -0.122 0.000 0.991 109 E CA 0.889 57.263 56.400 -0.042 0.000 0.799 109 E CB -0.421 29.291 29.700 0.020 0.000 0.748 109 E HN 0.507 nan 8.360 nan 0.000 0.449 110 L N 1.775 122.881 121.223 -0.196 0.000 2.439 110 L HA 0.078 4.418 4.340 -0.000 0.000 0.269 110 L C 1.104 177.913 176.870 -0.103 0.000 1.179 110 L CA -0.055 54.667 54.840 -0.198 0.000 0.828 110 L CB 0.467 42.387 42.059 -0.231 0.000 1.106 110 L HN -0.040 nan 8.230 nan 0.000 0.467 111 E N 1.671 121.824 120.200 -0.077 0.000 2.444 111 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 111 E C -0.495 176.085 176.600 -0.033 0.000 1.041 111 E CA 0.069 56.442 56.400 -0.046 0.000 0.883 111 E CB 0.248 29.927 29.700 -0.036 0.000 1.024 111 E HN 0.490 nan 8.360 nan 0.000 0.470 112 K N 1.494 121.872 120.400 -0.037 0.000 2.185 112 K HA 0.241 4.561 4.320 -0.000 0.000 0.269 112 K C 0.339 176.933 176.600 -0.010 0.000 0.987 112 K CA -0.404 55.873 56.287 -0.017 0.000 0.865 112 K CB 1.836 34.329 32.500 -0.011 0.000 1.090 112 K HN -0.128 nan 8.250 nan 0.000 0.450 113 S N 1.205 116.905 115.700 0.001 0.000 2.560 113 S HA -0.024 4.446 4.470 -0.000 0.000 0.276 113 S C 1.260 175.869 174.600 0.015 0.000 1.350 113 S CA 0.314 58.517 58.200 0.005 0.000 1.024 113 S CB 0.491 63.699 63.200 0.013 0.000 0.864 113 S HN 0.744 nan 8.310 nan 0.000 0.536 114 G N 1.314 110.119 108.800 0.009 0.000 2.848 114 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.208 114 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.208 114 G C 1.155 176.092 174.900 0.062 0.000 1.152 114 G CA 0.327 45.438 45.100 0.018 0.000 0.789 114 G HN 0.826 nan 8.290 nan 0.000 0.531 115 K N 0.338 120.777 120.400 0.065 0.000 2.217 115 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 115 K C 0.344 177.012 176.600 0.114 0.000 1.051 115 K CA 0.122 56.467 56.287 0.096 0.000 0.952 115 K CB -0.068 32.479 32.500 0.078 0.000 0.736 115 K HN 0.272 nan 8.250 nan 0.000 0.453 116 D N 0.169 120.624 120.400 0.092 0.000 2.449 116 D HA -0.063 4.577 4.640 -0.000 0.000 0.236 116 D C 0.246 176.619 176.300 0.122 0.000 1.149 116 D CA 0.615 54.670 54.000 0.091 0.000 0.878 116 D CB 1.129 41.967 40.800 0.064 0.000 1.198 116 D HN 0.231 nan 8.370 nan 0.000 0.446 117 T N -0.167 114.455 114.554 0.113 0.000 3.266 117 T HA 0.108 4.458 4.350 -0.000 0.000 0.278 117 T C 0.511 175.268 174.700 0.096 0.000 1.010 117 T CA -0.801 61.374 62.100 0.126 0.000 0.909 117 T CB -0.367 68.579 68.868 0.130 0.000 1.122 117 T HN 0.324 nan 8.240 nan 0.000 0.536 118 N N 2.220 120.969 118.700 0.081 0.000 2.423 118 N HA -0.034 4.706 4.740 -0.000 0.000 0.275 118 N C 1.278 176.829 175.510 0.069 0.000 1.283 118 N CA -0.161 52.929 53.050 0.068 0.000 0.932 118 N CB 0.653 39.173 38.487 0.054 0.000 1.185 118 N HN 0.271 nan 8.380 nan 0.000 0.483 119 L N 5.796 127.060 121.223 0.068 0.000 2.058 119 L HA -0.336 4.003 4.340 -0.000 0.000 0.226 119 L C 1.448 178.349 176.870 0.052 0.000 1.089 119 L CA 2.173 57.048 54.840 0.058 0.000 0.799 119 L CB -0.977 41.129 42.059 0.078 0.000 0.900 119 L HN 0.664 nan 8.230 nan 0.000 0.442 120 N N -1.143 117.606 118.700 0.082 0.000 2.106 120 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 120 N C 1.414 176.979 175.510 0.092 0.000 1.029 120 N CA 1.151 54.257 53.050 0.092 0.000 0.848 120 N CB -0.168 38.377 38.487 0.097 0.000 1.007 120 N HN 0.461 nan 8.380 nan 0.000 0.423 121 D N 0.515 120.956 120.400 0.068 0.000 2.127 121 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 121 D C 2.078 178.460 176.300 0.138 0.000 1.000 121 D CA 1.016 55.056 54.000 0.067 0.000 0.839 121 D CB -0.791 40.029 40.800 0.034 0.000 0.955 121 D HN 0.017 nan 8.370 nan 0.000 0.446 122 V N 1.095 121.068 119.914 0.098 0.000 2.278 122 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 122 V C 2.677 178.751 176.094 -0.033 0.000 1.062 122 V CA 1.427 63.766 62.300 0.064 0.000 1.038 122 V CB -0.611 31.151 31.823 -0.102 0.000 0.646 122 V HN 0.247 nan 8.190 nan 0.000 0.447 123 L N -1.486 119.679 121.223 -0.098 0.000 2.056 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 123 L C 2.481 179.372 176.870 0.036 0.000 1.078 123 L CA 2.232 57.004 54.840 -0.113 0.000 0.749 123 L CB -0.695 41.346 42.059 -0.030 0.000 0.901 123 L HN 0.453 nan 8.230 nan 0.000 0.433 124 Y N 1.019 121.312 120.300 -0.012 0.000 2.070 124 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 124 Y C 2.567 178.467 175.900 -0.000 0.000 1.148 124 Y CA 1.815 59.916 58.100 0.001 0.000 1.125 124 Y CB -0.232 38.233 38.460 0.009 0.000 0.975 124 Y HN 0.113 nan 8.280 nan 0.000 0.492 125 A N 0.560 123.609 122.820 0.381 0.000 2.032 125 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 125 A C 2.225 179.865 177.584 0.095 0.000 1.165 125 A CA 1.994 54.176 52.037 0.242 0.000 0.645 125 A CB -1.166 17.999 19.000 0.276 0.000 0.807 125 A HN 0.673 nan 8.150 nan 0.000 0.453 126 I N -0.536 120.110 120.570 0.127 0.000 2.286 126 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 126 I C 1.584 177.676 176.117 -0.042 0.000 1.104 126 I CA 1.337 62.692 61.300 0.092 0.000 1.397 126 I CB -0.404 37.608 38.000 0.019 0.000 1.072 126 I HN 0.217 nan 8.210 nan 0.000 0.417 127 D N 0.675 121.006 120.400 -0.115 0.000 2.224 127 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 127 D C 1.182 177.324 176.300 -0.264 0.000 0.965 127 D CA 1.078 54.981 54.000 -0.163 0.000 0.852 127 D CB -0.278 40.418 40.800 -0.173 0.000 0.947 127 D HN 0.440 nan 8.370 nan 0.000 0.494 128 N N 0.146 118.633 118.700 -0.354 0.000 2.238 128 N HA 0.033 4.773 4.740 -0.000 0.000 0.222 128 N C -0.155 175.035 175.510 -0.533 0.000 1.133 128 N CA -0.293 52.507 53.050 -0.417 0.000 0.854 128 N CB 0.561 38.780 38.487 -0.447 0.000 1.041 128 N HN 0.161 nan 8.380 nan 0.000 0.510 129 Q N -0.254 119.241 119.800 -0.509 0.000 2.199 129 Q HA 0.288 4.627 4.340 -0.000 0.000 0.232 129 Q C -0.094 175.445 176.000 -0.768 0.000 0.969 129 Q CA -0.019 55.426 55.803 -0.597 0.000 0.925 129 Q CB 0.567 29.025 28.738 -0.467 0.000 1.198 129 Q HN 0.156 nan 8.270 nan 0.000 0.494 130 H N -0.533 118.409 119.070 -0.213 0.000 3.007 130 H HA 0.272 4.828 4.556 -0.000 0.000 0.251 130 H C 0.137 175.534 175.328 0.115 0.000 1.188 130 H CA -0.114 55.910 56.048 -0.039 0.000 1.017 130 H CB 0.229 29.986 29.762 -0.007 0.000 1.805 130 H HN 0.633 nan 8.280 nan 0.000 0.659 131 F N 0.757 120.583 119.950 -0.206 0.000 2.187 131 F HA 0.038 4.565 4.527 -0.000 0.000 0.295 131 F C 0.694 176.438 175.800 -0.094 0.000 1.091 131 F CA 0.729 58.555 58.000 -0.290 0.000 1.308 131 F CB 0.623 38.989 39.000 -1.057 0.000 1.030 131 F HN -0.024 nan 8.300 nan 0.000 0.487 132 I N 0.001 120.636 120.570 0.109 0.000 2.828 132 I HA 0.146 4.316 4.170 -0.000 0.000 0.302 132 I C -0.287 175.896 176.117 0.110 0.000 1.101 132 I CA -1.036 60.353 61.300 0.149 0.000 1.031 132 I CB 1.483 39.629 38.000 0.242 0.000 1.231 132 I HN -0.132 nan 8.210 nan 0.000 0.427 133 E N 6.261 126.530 120.200 0.115 0.000 2.493 133 E HA 0.061 4.411 4.350 -0.000 0.000 0.255 133 E C -1.970 174.687 176.600 0.095 0.000 0.999 133 E CA -0.633 55.822 56.400 0.091 0.000 0.934 133 E CB 0.934 30.689 29.700 0.091 0.000 0.940 133 E HN 0.231 nan 8.360 nan 0.000 0.473 134 P HA -0.231 nan 4.420 nan 0.000 0.215 134 P C 0.804 178.154 177.300 0.084 0.000 1.157 134 P CA 1.696 64.827 63.100 0.050 0.000 0.874 134 P CB 0.108 31.806 31.700 -0.004 0.000 0.790 135 K N -0.092 120.355 120.400 0.078 0.000 2.032 135 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 135 K C 1.918 178.594 176.600 0.126 0.000 1.048 135 K CA 1.489 57.832 56.287 0.094 0.000 0.927 135 K CB -1.305 31.240 32.500 0.075 0.000 0.712 135 K HN -0.144 nan 8.250 nan 0.000 0.441 136 V N 1.117 121.106 119.914 0.126 0.000 2.255 136 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 136 V C 2.355 178.573 176.094 0.207 0.000 1.051 136 V CA 2.025 64.415 62.300 0.149 0.000 1.018 136 V CB -0.469 31.433 31.823 0.132 0.000 0.641 136 V HN 0.441 nan 8.190 nan 0.000 0.445 137 L N 0.091 121.447 121.223 0.222 0.000 1.994 137 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 137 L C 2.558 179.617 176.870 0.315 0.000 1.071 137 L CA 2.715 57.742 54.840 0.312 0.000 0.745 137 L CB -0.789 41.476 42.059 0.343 0.000 0.892 137 L HN 0.409 nan 8.230 nan 0.000 0.431 138 K N -0.584 119.941 120.400 0.208 0.000 2.059 138 K HA -0.266 4.053 4.320 -0.000 0.000 0.212 138 K C 2.205 178.963 176.600 0.263 0.000 1.050 138 K CA 2.471 58.859 56.287 0.168 0.000 0.927 138 K CB -0.425 32.174 32.500 0.165 0.000 0.714 138 K HN 0.436 nan 8.250 nan 0.000 0.447 139 C N 0.232 119.690 119.300 0.263 0.000 2.413 139 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 139 C C 2.435 177.557 174.990 0.220 0.000 1.248 139 C CA 0.852 60.023 59.018 0.255 0.000 1.742 139 C CB -1.163 26.692 27.740 0.191 0.000 2.017 139 C HN 0.671 nan 8.230 nan 0.000 0.481 140 F N 0.506 120.513 119.950 0.094 0.000 2.171 140 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 140 F C 1.899 177.652 175.800 -0.078 0.000 1.090 140 F CA 1.690 59.702 58.000 0.019 0.000 1.293 140 F CB -0.773 38.245 39.000 0.028 0.000 1.013 140 F HN 0.287 nan 8.300 nan 0.000 0.486 141 F N -0.092 119.549 119.950 -0.516 0.000 2.051 141 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 141 F C 1.891 177.243 175.800 -0.745 0.000 1.122 141 F CA 2.157 59.619 58.000 -0.897 0.000 1.201 141 F CB -0.887 37.637 39.000 -0.793 0.000 0.978 141 F HN 0.010 nan 8.300 nan 0.000 0.472 142 W N 0.799 121.995 121.300 -0.174 0.000 2.363 142 W HA -0.162 4.497 4.660 -0.000 0.000 0.296 142 W C 2.208 178.594 176.519 -0.223 0.000 1.212 142 W CA 0.802 58.032 57.345 -0.193 0.000 1.260 142 W CB -0.531 28.908 29.460 -0.035 0.000 1.131 142 W HN -0.002 nan 8.180 nan 0.000 0.530 143 D N -0.220 120.157 120.400 -0.038 0.000 2.149 143 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 143 D C 2.001 178.142 176.300 -0.265 0.000 0.990 143 D CA 1.568 55.502 54.000 -0.109 0.000 0.839 143 D CB -0.589 40.146 40.800 -0.108 0.000 0.948 143 D HN 0.135 nan 8.370 nan 0.000 0.460 144 M N -0.879 118.386 119.600 -0.559 0.000 2.098 144 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 144 M C 1.985 177.988 176.300 -0.494 0.000 1.072 144 M CA 1.083 55.988 55.300 -0.659 0.000 1.133 144 M CB -0.179 31.759 32.600 -1.103 0.000 1.344 144 M HN -0.010 nan 8.290 nan 0.000 0.414 145 F N 0.580 120.112 119.950 -0.697 0.000 2.063 145 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 145 F C 1.887 177.563 175.800 -0.207 0.000 1.105 145 F CA 2.251 59.981 58.000 -0.450 0.000 1.215 145 F CB -0.758 38.014 39.000 -0.380 0.000 0.972 145 F HN -0.028 nan 8.300 nan 0.000 0.483 146 V N 0.381 120.402 119.914 0.178 0.000 2.287 146 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 146 V C 2.726 178.733 176.094 -0.146 0.000 1.053 146 V CA 1.907 64.258 62.300 0.084 0.000 1.027 146 V CB -1.575 30.310 31.823 0.103 0.000 0.646 146 V HN 0.540 nan 8.190 nan 0.000 0.447 147 A N -0.164 122.538 122.820 -0.196 0.000 1.908 147 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 147 A C 1.995 179.381 177.584 -0.329 0.000 1.181 147 A CA 2.124 54.016 52.037 -0.240 0.000 0.627 147 A CB -0.662 18.195 19.000 -0.239 0.000 0.818 147 A HN 0.561 nan 8.150 nan 0.000 0.445 148 D N -0.623 119.530 120.400 -0.411 0.000 2.144 148 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 148 D C 2.009 177.792 176.300 -0.861 0.000 0.984 148 D CA 1.748 55.435 54.000 -0.522 0.000 0.834 148 D CB -0.613 39.900 40.800 -0.478 0.000 0.955 148 D HN 0.432 nan 8.370 nan 0.000 0.465 149 T N 1.443 115.477 114.554 -0.866 0.000 2.674 149 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 149 T C 1.943 176.251 174.700 -0.653 0.000 1.039 149 T CA 0.646 62.128 62.100 -1.030 0.000 1.150 149 T CB -0.432 68.213 68.868 -0.372 0.000 0.864 149 T HN 0.055 nan 8.240 nan 0.000 0.427 150 L N 0.737 121.728 121.223 -0.388 0.000 2.127 150 L HA 0.056 4.395 4.340 -0.000 0.000 0.211 150 L C 1.886 178.574 176.870 -0.304 0.000 1.089 150 L CA 1.614 56.288 54.840 -0.275 0.000 0.757 150 L CB -0.571 41.369 42.059 -0.198 0.000 0.899 150 L HN 0.268 nan 8.230 nan 0.000 0.434 151 L N -0.656 120.351 121.223 -0.361 0.000 2.529 151 L HA 0.279 4.619 4.340 -0.000 0.000 0.223 151 L C 1.294 177.941 176.870 -0.371 0.000 1.113 151 L CA 0.401 55.052 54.840 -0.315 0.000 0.861 151 L CB -0.641 41.261 42.059 -0.262 0.000 1.012 151 L HN 0.459 nan 8.230 nan 0.000 0.461 152 G N 1.840 110.347 108.800 -0.488 0.000 2.333 152 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.296 152 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.296 152 G C -0.094 174.708 174.900 -0.164 0.000 1.059 152 G CA 0.165 45.030 45.100 -0.392 0.000 1.050 152 G HN 0.399 nan 8.290 nan 0.000 0.508 153 N N 0.056 118.635 118.700 -0.202 0.000 2.442 153 N HA 0.454 5.194 4.740 -0.000 0.000 0.265 153 N C 0.956 176.501 175.510 0.059 0.000 1.138 153 N CA -0.834 52.133 53.050 -0.139 0.000 0.956 153 N CB 0.072 38.426 38.487 -0.220 0.000 1.067 153 N HN 0.511 nan 8.380 nan 0.000 0.474 154 F N 0.468 120.438 119.950 0.034 0.000 2.647 154 F HA 0.486 5.013 4.527 0.001 0.000 0.300 154 F C 0.225 176.054 175.800 0.048 0.000 1.106 154 F CA -0.743 57.295 58.000 0.063 0.000 1.313 154 F CB 0.316 39.365 39.000 0.082 0.000 1.007 154 F HN 0.250 nan 8.300 nan 0.000 0.536 155 D N 1.021 121.312 120.400 -0.182 0.000 2.914 155 D HA 0.117 4.757 4.640 -0.000 0.000 0.349 155 D C 0.102 176.451 176.300 0.083 0.000 1.540 155 D CA -0.133 53.833 54.000 -0.057 0.000 0.778 155 D CB 0.171 40.856 40.800 -0.192 0.000 1.213 155 D HN 0.142 nan 8.370 nan 0.000 0.451 156 R N 1.027 121.533 120.500 0.010 0.000 4.576 156 R HA 0.159 4.499 4.340 -0.000 0.000 0.185 156 R C 0.226 176.608 176.300 0.138 0.000 1.837 156 R CA -0.193 55.897 56.100 -0.016 0.000 1.520 156 R CB -0.868 29.309 30.300 -0.204 0.000 1.403 156 R HN 0.401 nan 8.270 nan 0.000 0.831 157 H N -2.057 117.075 119.070 0.103 0.000 2.548 157 H HA 0.189 4.745 4.556 0.000 0.000 0.366 157 H C 0.311 175.798 175.328 0.264 0.000 1.433 157 H CA -0.319 55.825 56.048 0.160 0.000 1.443 157 H CB 0.581 30.410 29.762 0.110 0.000 1.594 157 H HN 0.276 nan 8.280 nan 0.000 0.608 158 N N -0.756 118.044 118.700 0.167 0.000 2.512 158 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 158 N C 1.611 176.993 175.510 -0.213 0.000 1.073 158 N CA 0.461 53.527 53.050 0.026 0.000 0.911 158 N CB 0.114 38.718 38.487 0.195 0.000 0.964 158 N HN 0.804 nan 8.380 nan 0.000 0.447 159 G N 0.036 108.643 108.800 -0.321 0.000 2.880 159 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 159 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 159 G C 1.052 175.806 174.900 -0.243 0.000 1.157 159 G CA 0.023 44.983 45.100 -0.233 0.000 0.779 159 G HN 0.154 nan 8.290 nan 0.000 0.539 160 N N 0.578 118.997 118.700 -0.468 0.000 2.314 160 N HA 0.176 4.916 4.740 -0.000 0.000 0.200 160 N C -0.533 174.758 175.510 -0.367 0.000 1.135 160 N CA -0.232 52.639 53.050 -0.298 0.000 0.835 160 N CB 0.223 38.556 38.487 -0.256 0.000 0.989 160 N HN 0.633 nan 8.380 nan 0.000 0.478 161 W N -1.950 119.116 121.300 -0.391 0.000 3.153 161 W HA 0.692 5.352 4.660 -0.001 0.000 0.316 161 W C -0.162 176.352 176.519 -0.010 0.000 1.255 161 W CA -1.098 56.066 57.345 -0.302 0.000 1.192 161 W CB 0.205 29.552 29.460 -0.189 0.000 1.400 161 W HN -0.113 nan 8.180 nan 0.000 0.568 162 G N 0.309 109.085 108.800 -0.039 0.000 2.450 162 G HA2 0.674 4.634 3.960 -0.000 0.000 0.273 162 G HA3 0.674 4.634 3.960 -0.000 0.000 0.273 162 G C -2.472 172.027 174.900 -0.668 0.000 1.221 162 G CA -0.959 43.902 45.100 -0.398 0.000 0.900 162 G HN 0.489 nan 8.290 nan 0.000 0.483 163 F N -0.754 119.285 119.950 0.147 0.000 2.588 163 F HA 0.723 5.249 4.527 -0.000 0.000 0.314 163 F C -0.728 175.176 175.800 0.173 0.000 1.069 163 F CA -1.149 56.932 58.000 0.135 0.000 0.931 163 F CB 2.074 41.154 39.000 0.135 0.000 1.260 163 F HN 0.156 nan 8.300 nan 0.000 0.465 164 L N 2.726 124.139 121.223 0.316 0.000 2.257 164 L HA 0.469 4.809 4.340 -0.000 0.000 0.290 164 L C 0.037 177.049 176.870 0.236 0.000 1.044 164 L CA -0.662 54.302 54.840 0.207 0.000 0.810 164 L CB 0.843 42.877 42.059 -0.043 0.000 1.193 164 L HN 0.666 nan 8.230 nan 0.000 0.425 165 R N 2.857 123.450 120.500 0.154 0.000 2.474 165 R HA 0.930 5.269 4.340 -0.000 0.000 0.295 165 R C -0.508 175.787 176.300 -0.009 0.000 0.980 165 R CA -0.547 55.447 56.100 -0.176 0.000 0.934 165 R CB 1.484 31.397 30.300 -0.645 0.000 1.101 165 R HN 0.550 nan 8.270 nan 0.000 0.469 172 Y N 2.894 123.138 120.300 -0.094 0.000 2.330 172 Y HA 0.263 4.813 4.550 -0.000 0.000 0.341 172 Y C 1.083 177.003 175.900 0.034 0.000 1.278 172 Y CA 0.666 58.716 58.100 -0.084 0.000 1.453 172 Y CB 0.577 38.891 38.460 -0.244 0.000 1.342 172 Y HN 0.004 nan 8.280 nan 0.000 0.590 173 Q N 0.208 120.199 119.800 0.318 0.000 2.435 173 Q HA 0.528 4.868 4.340 -0.000 0.000 0.282 173 Q C -1.693 174.464 176.000 0.262 0.000 1.020 173 Q CA -0.953 54.984 55.803 0.223 0.000 0.820 173 Q CB 1.525 30.320 28.738 0.095 0.000 1.436 173 Q HN 0.600 nan 8.270 nan 0.000 0.395 174 I N 1.826 122.468 120.570 0.119 0.000 2.710 174 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 174 I C 0.471 176.448 176.117 -0.234 0.000 1.181 174 I CA -0.038 61.172 61.300 -0.151 0.000 1.430 174 I CB 0.720 38.440 38.000 -0.467 0.000 1.367 174 I HN 0.749 nan 8.210 nan 0.000 0.577 175 A N 8.828 131.489 122.820 -0.266 0.000 2.322 175 A HA 0.542 4.862 4.320 -0.000 0.000 0.269 175 A C -2.099 175.278 177.584 -0.344 0.000 1.094 175 A CA -1.357 50.514 52.037 -0.276 0.000 0.807 175 A CB -0.249 18.720 19.000 -0.053 0.000 1.047 175 A HN 0.519 nan 8.150 nan 0.000 0.487 176 P HA 0.093 nan 4.420 nan 0.000 0.270 176 P C -0.382 176.861 177.300 -0.094 0.000 1.227 176 P CA 0.078 62.981 63.100 -0.328 0.000 0.788 176 P CB 0.379 31.785 31.700 -0.490 0.000 0.926 177 I N 1.548 122.129 120.570 0.019 0.000 2.533 177 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 177 I C 0.817 177.001 176.117 0.112 0.000 1.109 177 I CA 0.257 61.576 61.300 0.031 0.000 1.412 177 I CB -0.333 37.648 38.000 -0.031 0.000 1.396 177 I HN 0.327 nan 8.210 nan 0.000 0.543 178 F N 3.336 123.336 119.950 0.084 0.000 2.782 178 F HA 0.520 5.047 4.527 -0.000 0.000 0.366 178 F C 0.314 176.149 175.800 0.059 0.000 1.171 178 F CA -1.415 56.652 58.000 0.111 0.000 1.064 178 F CB 0.117 39.258 39.000 0.236 0.000 1.449 178 F HN 0.315 nan 8.300 nan 0.000 0.520 179 D N 0.073 120.677 120.400 0.341 0.000 2.890 179 D HA -0.198 4.442 4.640 -0.000 0.000 0.226 179 D C 0.265 176.564 176.300 -0.002 0.000 1.207 179 D CA 0.341 54.442 54.000 0.169 0.000 0.764 179 D CB -0.891 40.041 40.800 0.220 0.000 0.948 179 D HN 0.720 nan 8.370 nan 0.000 0.404 180 C N 0.212 119.508 119.300 -0.006 0.000 2.754 180 C HA 0.295 4.755 4.460 -0.000 0.000 0.276 180 C C 2.497 177.455 174.990 -0.053 0.000 1.264 180 C CA 0.088 59.067 59.018 -0.065 0.000 1.700 180 C CB -0.436 27.271 27.740 -0.054 0.000 1.885 180 C HN 0.678 nan 8.230 nan 0.000 0.607 181 G N 0.918 109.705 108.800 -0.021 0.000 2.475 181 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 181 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 181 G C 1.514 176.379 174.900 -0.057 0.000 1.125 181 G CA 1.100 46.198 45.100 -0.004 0.000 0.755 181 G HN 0.559 nan 8.290 nan 0.000 0.565 182 S N -0.337 115.235 115.700 -0.215 0.000 2.754 182 S HA 0.187 4.657 4.470 -0.000 0.000 0.223 182 S C 0.620 174.906 174.600 -0.524 0.000 0.951 182 S CA -0.466 57.379 58.200 -0.592 0.000 0.954 182 S CB -0.348 62.257 63.200 -0.992 0.000 0.780 182 S HN 0.389 nan 8.310 nan 0.000 0.509 183 C N 0.601 119.787 119.300 -0.190 0.000 2.325 183 C HA 0.497 4.957 4.460 -0.000 0.000 0.370 183 C C 0.957 175.946 174.990 -0.003 0.000 1.217 183 C CA -1.012 57.935 59.018 -0.119 0.000 2.254 183 C CB 0.016 27.677 27.740 -0.132 0.000 2.282 183 C HN 0.616 nan 8.230 nan 0.000 0.564 184 L N 1.420 122.582 121.223 -0.102 0.000 3.632 184 L HA -0.203 4.137 4.340 -0.000 0.000 0.510 184 L C -0.748 176.245 176.870 0.206 0.000 1.299 184 L CA 0.024 54.839 54.840 -0.043 0.000 0.829 184 L CB -1.860 40.244 42.059 0.076 0.000 1.559 184 L HN 0.969 nan 8.230 nan 0.000 0.857 185 Y N -2.234 118.242 120.300 0.294 0.000 2.982 185 Y HA -0.206 4.344 4.550 -0.000 0.000 0.192 185 Y C -0.659 175.452 175.900 0.351 0.000 1.397 185 Y CA 0.336 58.635 58.100 0.333 0.000 0.844 185 Y CB -1.352 37.339 38.460 0.385 0.000 1.290 185 Y HN 0.370 nan 8.280 nan 0.000 0.408 186 P HA -0.151 nan 4.420 nan 0.000 0.225 186 P C 0.913 178.388 177.300 0.292 0.000 1.156 186 P CA 1.412 64.732 63.100 0.367 0.000 0.787 186 P CB 0.402 32.310 31.700 0.347 0.000 0.802 187 Q N 1.343 121.299 119.800 0.259 0.000 2.046 187 Q HA 0.060 4.399 4.340 -0.000 0.000 0.200 187 Q C 1.419 177.493 176.000 0.124 0.000 0.975 187 Q CA 0.836 56.734 55.803 0.158 0.000 0.836 187 Q CB -1.684 27.116 28.738 0.103 0.000 0.896 187 Q HN 0.156 nan 8.270 nan 0.000 0.428 188 A N 2.791 125.687 122.820 0.128 0.000 2.558 188 A HA 0.121 4.440 4.320 -0.000 0.000 0.262 188 A C -0.224 177.331 177.584 -0.050 0.000 1.049 188 A CA 0.334 52.334 52.037 -0.062 0.000 0.804 188 A CB -0.818 18.009 19.000 -0.288 0.000 0.957 188 A HN 0.380 nan 8.150 nan 0.000 0.520 189 D N 1.307 121.662 120.400 -0.076 0.000 2.442 189 D HA 0.307 4.947 4.640 -0.000 0.000 0.254 189 D C 0.461 176.693 176.300 -0.112 0.000 1.069 189 D CA -0.556 53.424 54.000 -0.033 0.000 1.017 189 D CB 0.488 41.281 40.800 -0.011 0.000 1.172 189 D HN 0.307 nan 8.370 nan 0.000 0.561 190 D N -0.270 120.096 120.400 -0.056 0.000 2.133 190 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 190 D C 2.082 178.320 176.300 -0.104 0.000 1.001 190 D CA 1.186 55.139 54.000 -0.078 0.000 0.844 190 D CB -0.208 40.571 40.800 -0.034 0.000 0.944 190 D HN 0.202 nan 8.370 nan 0.000 0.447 191 V N 1.051 120.919 119.914 -0.078 0.000 2.287 191 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 191 V C 2.698 178.732 176.094 -0.100 0.000 1.053 191 V CA 1.284 63.542 62.300 -0.070 0.000 1.027 191 V CB -0.336 31.459 31.823 -0.047 0.000 0.646 191 V HN 0.063 nan 8.190 nan 0.000 0.447 192 V N -1.509 118.324 119.914 -0.135 0.000 2.427 192 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 192 V C 2.477 178.403 176.094 -0.280 0.000 1.051 192 V CA 1.910 64.109 62.300 -0.169 0.000 1.048 192 V CB -0.911 30.815 31.823 -0.162 0.000 0.666 192 V HN 0.619 nan 8.190 nan 0.000 0.456 193 C N -0.465 118.574 119.300 -0.436 0.000 2.442 193 C HA -0.198 4.262 4.460 -0.000 0.000 0.279 193 C C 2.877 177.748 174.990 -0.198 0.000 1.237 193 C CA 1.475 60.153 59.018 -0.567 0.000 1.722 193 C CB -0.904 26.475 27.740 -0.601 0.000 2.056 193 C HN 0.592 nan 8.230 nan 0.000 0.469 194 Q N 1.646 121.366 119.800 -0.133 0.000 2.047 194 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 194 Q C 2.064 178.036 176.000 -0.047 0.000 1.005 194 Q CA 2.506 58.272 55.803 -0.062 0.000 0.866 194 Q CB -0.545 28.163 28.738 -0.051 0.000 0.938 194 Q HN 0.701 nan 8.270 nan 0.000 0.414 195 K N -1.064 119.300 120.400 -0.060 0.000 1.978 195 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 195 K C 1.943 178.529 176.600 -0.024 0.000 1.049 195 K CA 1.932 58.196 56.287 -0.038 0.000 0.939 195 K CB -0.402 32.075 32.500 -0.038 0.000 0.721 195 K HN 0.146 nan 8.250 nan 0.000 0.441 196 V N 1.937 121.832 119.914 -0.031 0.000 2.317 196 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 196 V C 2.379 178.486 176.094 0.021 0.000 1.065 196 V CA 1.988 64.290 62.300 0.002 0.000 1.049 196 V CB -0.560 31.285 31.823 0.036 0.000 0.651 196 V HN 0.379 nan 8.190 nan 0.000 0.450 197 L N -0.368 120.879 121.223 0.039 0.000 2.261 197 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 197 L C 2.394 179.272 176.870 0.013 0.000 1.114 197 L CA 1.514 56.375 54.840 0.035 0.000 0.777 197 L CB -0.417 41.668 42.059 0.044 0.000 0.910 197 L HN 0.378 nan 8.230 nan 0.000 0.440 198 S N -1.124 114.579 115.700 0.004 0.000 2.433 198 S HA 0.004 4.474 4.470 -0.000 0.000 0.216 198 S C 0.903 175.503 174.600 0.000 0.000 1.031 198 S CA -0.095 58.106 58.200 0.000 0.000 0.931 198 S CB -0.085 63.113 63.200 -0.004 0.000 0.875 198 S HN 0.318 nan 8.310 nan 0.000 0.553 199 N N 1.681 120.381 118.700 -0.000 0.000 2.411 199 N HA 0.143 4.883 4.740 -0.000 0.000 0.259 199 N C 0.369 175.881 175.510 0.003 0.000 1.103 199 N CA -0.132 52.919 53.050 0.002 0.000 0.954 199 N CB 0.752 39.240 38.487 0.002 0.000 1.085 199 N HN 0.099 nan 8.380 nan 0.000 0.485 200 I N 3.095 123.668 120.570 0.004 0.000 2.614 200 I HA -0.156 4.014 4.170 -0.000 0.000 0.258 200 I C 1.305 177.429 176.117 0.012 0.000 1.189 200 I CA 1.173 62.477 61.300 0.007 0.000 1.462 200 I CB 0.007 38.011 38.000 0.007 0.000 1.092 200 I HN 0.539 nan 8.210 nan 0.000 0.442 201 D N 0.169 120.577 120.400 0.012 0.000 2.103 201 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 201 D C 2.051 178.366 176.300 0.025 0.000 0.978 201 D CA 0.939 54.950 54.000 0.019 0.000 0.829 201 D CB 0.004 40.815 40.800 0.018 0.000 0.981 201 D HN 0.258 nan 8.370 nan 0.000 0.464 202 E N 0.886 121.098 120.200 0.020 0.000 2.058 202 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 202 E C 2.164 178.755 176.600 -0.015 0.000 0.997 202 E CA 0.342 56.755 56.400 0.021 0.000 0.801 202 E CB -0.476 29.233 29.700 0.016 0.000 0.746 202 E HN 0.230 nan 8.360 nan 0.000 0.450 203 L N 0.641 121.851 121.223 -0.022 0.000 1.978 203 L HA -0.306 4.034 4.340 -0.000 0.000 0.218 203 L C 1.846 178.677 176.870 -0.064 0.000 1.075 203 L CA 1.888 56.696 54.840 -0.054 0.000 0.767 203 L CB -0.369 41.671 42.059 -0.031 0.000 0.890 203 L HN 0.162 nan 8.230 nan 0.000 0.434 204 N N 0.020 118.725 118.700 0.008 0.000 2.223 204 N HA -0.134 4.605 4.740 -0.000 0.000 0.185 204 N C 1.782 177.348 175.510 0.093 0.000 1.016 204 N CA 1.317 54.426 53.050 0.099 0.000 0.863 204 N CB -0.388 38.213 38.487 0.190 0.000 0.983 204 N HN 0.571 nan 8.380 nan 0.000 0.429 205 A N 1.468 124.301 122.820 0.022 0.000 1.892 205 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 205 A C 1.946 179.327 177.584 -0.339 0.000 1.188 205 A CA 1.248 53.276 52.037 -0.014 0.000 0.631 205 A CB -0.495 18.565 19.000 0.101 0.000 0.822 205 A HN 0.267 nan 8.150 nan 0.000 0.447 206 R N -0.741 119.482 120.500 -0.461 0.000 2.346 206 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 206 R C 0.627 176.770 176.300 -0.261 0.000 1.052 206 R CA 0.152 55.886 56.100 -0.611 0.000 1.116 206 R CB -0.085 29.920 30.300 -0.491 0.000 1.003 206 R HN 0.490 nan 8.270 nan 0.000 0.482 207 I N -2.073 118.344 120.570 -0.255 0.000 3.623 207 I HA -0.028 4.142 4.170 -0.000 0.000 0.253 207 I C 1.325 177.251 176.117 -0.319 0.000 1.144 207 I CA 0.697 61.802 61.300 -0.325 0.000 1.461 207 I CB -0.898 36.750 38.000 -0.586 0.000 1.575 207 I HN 0.019 nan 8.210 nan 0.000 0.445 208 Y N 1.901 122.149 120.300 -0.087 0.000 2.243 208 Y HA -0.027 4.523 4.550 -0.001 0.000 0.293 208 Y C 2.320 178.247 175.900 0.044 0.000 1.124 208 Y CA 1.544 59.606 58.100 -0.063 0.000 1.159 208 Y CB -0.737 37.627 38.460 -0.161 0.000 1.008 208 Y HN 0.263 nan 8.280 nan 0.000 0.527 209 N N -0.724 118.086 118.700 0.183 0.000 2.220 209 N HA 0.060 4.799 4.740 -0.000 0.000 0.182 209 N C -0.544 175.162 175.510 0.327 0.000 1.023 209 N CA 1.011 54.208 53.050 0.245 0.000 0.856 209 N CB 0.105 38.773 38.487 0.301 0.000 0.997 209 N HN 0.276 nan 8.380 nan 0.000 0.429 210 F N -2.495 117.530 119.950 0.125 0.000 2.693 210 F HA 0.646 5.174 4.527 0.001 0.000 0.309 210 F C -3.336 172.562 175.800 0.164 0.000 1.129 210 F CA -2.886 55.183 58.000 0.115 0.000 0.948 210 F CB 0.762 39.797 39.000 0.058 0.000 1.315 210 F HN -0.254 nan 8.300 nan 0.000 0.447 211 P HA 0.346 nan 4.420 nan 0.000 0.274 211 P C -1.497 175.998 177.300 0.325 0.000 1.246 211 P CA -0.189 63.113 63.100 0.337 0.000 0.795 211 P CB 0.842 32.716 31.700 0.290 0.000 1.006 212 Q N -0.504 119.441 119.800 0.241 0.000 2.399 212 Q HA 0.486 4.826 4.340 -0.000 0.000 0.276 212 Q C -0.232 175.676 176.000 -0.153 0.000 1.098 212 Q CA -0.905 54.913 55.803 0.026 0.000 0.827 212 Q CB 1.757 30.519 28.738 0.039 0.000 1.386 212 Q HN 0.360 nan 8.270 nan 0.000 0.443 213 S N 0.439 115.740 115.700 -0.665 0.000 2.572 213 S HA 0.037 4.506 4.470 -0.000 0.000 0.279 213 S C 0.808 175.313 174.600 -0.158 0.000 1.341 213 S CA -0.244 57.639 58.200 -0.529 0.000 1.043 213 S CB 0.343 63.125 63.200 -0.696 0.000 0.887 213 S HN 0.635 nan 8.310 nan 0.000 0.516 214 I N 4.887 125.428 120.570 -0.048 0.000 3.001 214 I HA 0.192 4.362 4.170 -0.000 0.000 0.268 214 I C 0.261 176.395 176.117 0.029 0.000 1.267 214 I CA 0.700 62.020 61.300 0.033 0.000 1.472 214 I CB -0.079 37.972 38.000 0.086 0.000 1.089 214 I HN 0.593 nan 8.210 nan 0.000 0.468 215 L N 1.970 123.189 121.223 -0.007 0.000 2.397 215 L HA 0.224 4.564 4.340 -0.000 0.000 0.271 215 L C 0.083 176.962 176.870 0.015 0.000 1.148 215 L CA 0.085 54.938 54.840 0.021 0.000 0.825 215 L CB 0.354 42.426 42.059 0.022 0.000 1.117 215 L HN 0.042 nan 8.230 nan 0.000 0.456 216 K N 1.401 121.827 120.400 0.043 0.000 2.316 216 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 216 K C -1.078 175.564 176.600 0.071 0.000 0.934 216 K CA -1.008 55.310 56.287 0.052 0.000 0.802 216 K CB 1.784 34.317 32.500 0.054 0.000 1.171 216 K HN 0.534 nan 8.250 nan 0.000 0.426 217 D N 0.135 120.586 120.400 0.086 0.000 2.451 217 D HA 0.033 4.673 4.640 -0.000 0.000 0.259 217 D C 0.094 176.442 176.300 0.081 0.000 1.201 217 D CA -0.390 53.675 54.000 0.108 0.000 1.028 217 D CB 0.515 41.397 40.800 0.136 0.000 1.095 217 D HN 0.344 nan 8.370 nan 0.000 0.539 218 D N -1.119 119.328 120.400 0.078 0.000 2.378 218 D HA -0.052 4.588 4.640 -0.000 0.000 0.227 218 D C 0.213 176.541 176.300 0.048 0.000 1.012 218 D CA 0.452 54.487 54.000 0.058 0.000 0.905 218 D CB -0.483 40.349 40.800 0.053 0.000 0.895 218 D HN 0.448 nan 8.370 nan 0.000 0.532 219 N N 0.642 119.373 118.700 0.052 0.000 2.235 219 N HA -0.037 4.703 4.740 -0.000 0.000 0.209 219 N C -0.401 175.135 175.510 0.043 0.000 1.122 219 N CA -0.113 52.963 53.050 0.044 0.000 0.845 219 N CB 0.545 39.059 38.487 0.045 0.000 1.004 219 N HN -0.162 nan 8.380 nan 0.000 0.499 220 D N 1.094 121.522 120.400 0.047 0.000 2.746 220 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 220 D C -1.079 175.247 176.300 0.045 0.000 1.129 220 D CA 1.085 55.112 54.000 0.044 0.000 0.691 220 D CB -0.820 40.001 40.800 0.036 0.000 1.077 220 D HN 0.284 nan 8.370 nan 0.000 0.432 221 K N 0.870 121.300 120.400 0.051 0.000 2.397 221 K HA 0.376 4.696 4.320 -0.000 0.000 0.253 221 K C 0.208 176.840 176.600 0.053 0.000 0.932 221 K CA -1.045 55.272 56.287 0.050 0.000 0.795 221 K CB 1.579 34.111 32.500 0.052 0.000 1.159 221 K HN -0.019 nan 8.250 nan 0.000 0.424 222 K N 1.850 122.276 120.400 0.043 0.000 2.591 222 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 222 K C 0.196 176.814 176.600 0.028 0.000 0.964 222 K CA 0.551 56.855 56.287 0.029 0.000 1.014 222 K CB 0.242 32.758 32.500 0.027 0.000 0.877 222 K HN 0.430 nan 8.250 nan 0.000 0.502 223 I N 2.722 123.284 120.570 -0.013 0.000 2.395 223 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 223 I C 0.694 176.779 176.117 -0.054 0.000 1.023 223 I CA -0.422 60.878 61.300 -0.000 0.000 1.350 223 I CB 0.860 38.825 38.000 -0.058 0.000 1.409 223 I HN 0.582 nan 8.210 nan 0.000 0.507 224 N N 5.552 124.299 118.700 0.079 0.000 2.430 224 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 224 N C 0.577 176.191 175.510 0.173 0.000 1.100 224 N CA 0.076 53.198 53.050 0.119 0.000 0.961 224 N CB 0.807 39.422 38.487 0.212 0.000 1.075 224 N HN 0.380 nan 8.380 nan 0.000 0.478 225 Y N 3.377 123.784 120.300 0.179 0.000 2.114 225 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 225 Y C 1.964 178.011 175.900 0.245 0.000 1.165 225 Y CA 1.761 59.957 58.100 0.159 0.000 1.148 225 Y CB -0.695 37.776 38.460 0.019 0.000 0.972 225 Y HN 0.701 nan 8.280 nan 0.000 0.504 226 Y N 0.820 121.292 120.300 0.288 0.000 2.220 226 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 226 Y C 1.998 178.038 175.900 0.233 0.000 1.129 226 Y CA 1.737 59.975 58.100 0.230 0.000 1.161 226 Y CB -0.323 38.259 38.460 0.203 0.000 0.997 226 Y HN 0.087 nan 8.280 nan 0.000 0.522 227 D N -0.033 120.556 120.400 0.315 0.000 2.077 227 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 227 D C 2.068 178.427 176.300 0.099 0.000 0.986 227 D CA 1.678 55.786 54.000 0.180 0.000 0.829 227 D CB -1.147 39.794 40.800 0.234 0.000 0.983 227 D HN 0.409 nan 8.370 nan 0.000 0.453 228 F N 1.086 121.082 119.950 0.078 0.000 2.065 228 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 228 F C 2.164 177.977 175.800 0.021 0.000 1.112 228 F CA 1.093 59.133 58.000 0.067 0.000 1.212 228 F CB -0.150 38.934 39.000 0.141 0.000 0.975 228 F HN -0.088 nan 8.300 nan 0.000 0.476 229 L N 0.355 121.808 121.223 0.384 0.000 2.362 229 L HA -0.077 4.262 4.340 -0.000 0.000 0.219 229 L C 2.002 178.850 176.870 -0.037 0.000 1.134 229 L CA 2.055 57.047 54.840 0.254 0.000 0.807 229 L CB -0.895 41.365 42.059 0.336 0.000 0.927 229 L HN 0.413 nan 8.230 nan 0.000 0.447 230 T N -4.939 109.515 114.554 -0.167 0.000 3.176 230 T HA 0.234 4.584 4.350 -0.000 0.000 0.263 230 T C 0.914 175.496 174.700 -0.197 0.000 1.021 230 T CA -0.116 61.848 62.100 -0.228 0.000 0.905 230 T CB 0.162 68.789 68.868 -0.402 0.000 1.057 230 T HN 0.406 nan 8.240 nan 0.000 0.558 231 Q N 0.080 119.744 119.800 -0.227 0.000 1.988 231 Q HA 0.215 4.555 4.340 -0.000 0.000 0.199 231 Q C -0.053 175.749 176.000 -0.330 0.000 0.767 231 Q CA -0.122 55.546 55.803 -0.226 0.000 0.966 231 Q CB 1.541 30.177 28.738 -0.171 0.000 1.219 231 Q HN 0.395 nan 8.270 nan 0.000 0.432 232 T N 0.383 114.673 114.554 -0.440 0.000 2.875 232 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 232 T C 0.376 174.877 174.700 -0.332 0.000 0.995 232 T CA -0.386 61.385 62.100 -0.549 0.000 1.060 232 T CB 0.497 68.815 68.868 -0.918 0.000 0.967 232 T HN 0.145 nan 8.240 nan 0.000 0.476 233 N N 3.810 122.347 118.700 -0.271 0.000 2.273 233 N HA 0.033 4.773 4.740 -0.000 0.000 0.231 233 N C -0.105 175.289 175.510 -0.194 0.000 1.134 233 N CA -0.266 52.666 53.050 -0.196 0.000 0.856 233 N CB 0.118 38.519 38.487 -0.143 0.000 1.068 233 N HN 0.470 nan 8.380 nan 0.000 0.510 234 N N 2.435 120.982 118.700 -0.255 0.000 2.549 234 N HA -0.002 4.738 4.740 -0.000 0.000 0.267 234 N C 1.152 176.467 175.510 -0.325 0.000 1.182 234 N CA 0.165 53.057 53.050 -0.262 0.000 1.019 234 N CB 0.505 38.813 38.487 -0.299 0.000 1.380 234 N HN 0.169 nan 8.380 nan 0.000 0.505 235 K N 2.525 122.791 120.400 -0.224 0.000 2.107 235 K HA -0.228 4.092 4.320 -0.000 0.000 0.211 235 K C 0.513 176.949 176.600 -0.273 0.000 1.049 235 K CA 1.614 57.780 56.287 -0.201 0.000 0.927 235 K CB 0.182 32.608 32.500 -0.123 0.000 0.714 235 K HN 0.533 nan 8.250 nan 0.000 0.452 236 D N 0.408 120.614 120.400 -0.324 0.000 2.126 236 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 236 D C 2.060 177.878 176.300 -0.803 0.000 1.001 236 D CA 1.507 55.257 54.000 -0.416 0.000 0.841 236 D CB -0.583 40.045 40.800 -0.287 0.000 0.949 236 D HN 0.368 nan 8.370 nan 0.000 0.446 237 C N 0.666 119.181 119.300 -1.307 0.000 2.432 237 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 237 C C 3.008 177.718 174.990 -0.466 0.000 1.249 237 C CA 0.387 58.657 59.018 -1.247 0.000 1.725 237 C CB -1.249 25.728 27.740 -1.272 0.000 2.028 237 C HN 0.267 nan 8.230 nan 0.000 0.477 238 L N 0.800 121.809 121.223 -0.357 0.000 2.083 238 L HA -0.100 4.239 4.340 -0.000 0.000 0.209 238 L C 2.337 179.142 176.870 -0.108 0.000 1.083 238 L CA 1.765 56.494 54.840 -0.185 0.000 0.752 238 L CB -0.701 41.252 42.059 -0.177 0.000 0.899 238 L HN 0.354 nan 8.230 nan 0.000 0.433 239 D N 0.091 120.418 120.400 -0.122 0.000 2.219 239 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 239 D C 2.192 178.488 176.300 -0.006 0.000 0.970 239 D CA 1.320 55.289 54.000 -0.051 0.000 0.851 239 D CB 0.063 40.834 40.800 -0.048 0.000 0.943 239 D HN 0.355 nan 8.370 nan 0.000 0.488 240 A N 1.212 124.022 122.820 -0.016 0.000 1.855 240 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 240 A C 2.305 179.927 177.584 0.063 0.000 1.191 240 A CA 0.556 52.622 52.037 0.049 0.000 0.613 240 A CB -0.906 18.159 19.000 0.108 0.000 0.829 240 A HN 0.183 nan 8.150 nan 0.000 0.442 241 L N -0.419 120.839 121.223 0.059 0.000 2.010 241 L HA -0.274 4.066 4.340 -0.000 0.000 0.219 241 L C 2.635 179.606 176.870 0.167 0.000 1.077 241 L CA 1.903 56.811 54.840 0.113 0.000 0.773 241 L CB -0.391 41.728 42.059 0.101 0.000 0.892 241 L HN 0.456 nan 8.230 nan 0.000 0.436 242 L N -1.094 120.212 121.223 0.139 0.000 2.046 242 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 242 L C 2.756 179.709 176.870 0.140 0.000 1.077 242 L CA 1.245 56.186 54.840 0.168 0.000 0.747 242 L CB -0.506 41.598 42.059 0.075 0.000 0.896 242 L HN 0.297 nan 8.230 nan 0.000 0.432 243 R N 0.240 120.793 120.500 0.088 0.000 2.075 243 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 243 R C 2.222 178.555 176.300 0.055 0.000 1.126 243 R CA 1.242 57.382 56.100 0.066 0.000 0.963 243 R CB 0.086 30.417 30.300 0.052 0.000 0.858 243 R HN 0.222 nan 8.270 nan 0.000 0.435 244 I N -0.160 120.442 120.570 0.053 0.000 2.333 244 I HA -0.209 3.961 4.170 -0.000 0.000 0.246 244 I C 2.061 178.168 176.117 -0.018 0.000 1.106 244 I CA 0.904 62.211 61.300 0.011 0.000 1.411 244 I CB -1.309 36.693 38.000 0.003 0.000 1.082 244 I HN 0.197 nan 8.210 nan 0.000 0.420 245 Y N 3.304 123.534 120.300 -0.116 0.000 2.040 245 Y HA -0.240 4.310 4.550 -0.000 0.000 0.275 245 Y C -0.422 175.371 175.900 -0.179 0.000 1.171 245 Y CA 2.516 60.467 58.100 -0.248 0.000 1.123 245 Y CB -1.899 36.184 38.460 -0.629 0.000 0.963 245 Y HN 0.109 nan 8.280 nan 0.000 0.493 246 P HA -0.213 nan 4.420 nan 0.000 0.216 246 P C 1.209 178.405 177.300 -0.172 0.000 1.154 246 P CA 2.401 65.452 63.100 -0.081 0.000 0.865 246 P CB -0.166 31.558 31.700 0.041 0.000 0.789 247 R N -0.861 119.557 120.500 -0.136 0.000 2.189 247 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 247 R C 0.841 177.039 176.300 -0.170 0.000 1.092 247 R CA 0.286 56.314 56.100 -0.120 0.000 0.989 247 R CB -0.750 29.503 30.300 -0.079 0.000 0.876 247 R HN 0.261 nan 8.270 nan 0.000 0.457 248 I N 2.427 122.836 120.570 -0.269 0.000 2.671 248 I HA -0.107 4.063 4.170 -0.000 0.000 0.285 248 I C 0.089 176.063 176.117 -0.238 0.000 1.148 248 I CA 0.499 61.634 61.300 -0.274 0.000 1.386 248 I CB 0.115 37.879 38.000 -0.393 0.000 1.406 248 I HN -0.051 nan 8.210 nan 0.000 0.540 249 D N 8.212 128.521 120.400 -0.152 0.000 2.464 249 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 249 D C 0.770 177.030 176.300 -0.067 0.000 1.104 249 D CA -0.487 53.452 54.000 -0.101 0.000 0.883 249 D CB 1.104 41.864 40.800 -0.067 0.000 1.050 249 D HN 0.366 nan 8.370 nan 0.000 0.524 250 M N 2.551 122.124 119.600 -0.045 0.000 2.296 250 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 250 M C 1.338 177.734 176.300 0.159 0.000 1.064 250 M CA 0.865 56.172 55.300 0.013 0.000 1.109 250 M CB -0.810 31.839 32.600 0.082 0.000 1.396 250 M HN 0.322 nan 8.290 nan 0.000 0.430 251 N N 0.681 119.452 118.700 0.119 0.000 2.142 251 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 251 N C 1.654 177.243 175.510 0.132 0.000 1.023 251 N CA 1.214 54.351 53.050 0.145 0.000 0.852 251 N CB -0.075 38.450 38.487 0.063 0.000 0.998 251 N HN 0.313 nan 8.380 nan 0.000 0.424 252 K N 0.554 120.992 120.400 0.063 0.000 2.057 252 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 252 K C 1.809 178.424 176.600 0.024 0.000 1.049 252 K CA 0.955 57.266 56.287 0.040 0.000 0.931 252 K CB -0.118 32.388 32.500 0.009 0.000 0.714 252 K HN 0.139 nan 8.250 nan 0.000 0.440 253 I N 0.615 121.167 120.570 -0.030 0.000 2.194 253 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 253 I C 1.901 177.933 176.117 -0.142 0.000 1.093 253 I CA 1.677 62.904 61.300 -0.122 0.000 1.355 253 I CB -0.416 37.453 38.000 -0.218 0.000 1.046 253 I HN 0.348 nan 8.210 nan 0.000 0.413 254 H N -0.802 118.291 119.070 0.038 0.000 2.395 254 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 254 H C 2.525 177.925 175.328 0.121 0.000 1.070 254 H CA 1.494 57.612 56.048 0.117 0.000 1.356 254 H CB -0.113 29.816 29.762 0.279 0.000 1.401 254 H HN 0.190 nan 8.280 nan 0.000 0.524 255 S N 0.362 116.183 115.700 0.201 0.000 2.365 255 S HA -0.181 4.288 4.470 -0.000 0.000 0.225 255 S C 2.130 176.781 174.600 0.085 0.000 1.039 255 S CA 1.486 59.764 58.200 0.130 0.000 1.033 255 S CB -0.406 62.848 63.200 0.089 0.000 0.887 255 S HN 0.369 nan 8.310 nan 0.000 0.447 256 I N 1.285 121.884 120.570 0.048 0.000 2.194 256 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 256 I C 2.184 178.324 176.117 0.038 0.000 1.093 256 I CA 1.560 62.874 61.300 0.024 0.000 1.355 256 I CB -0.442 37.551 38.000 -0.011 0.000 1.046 256 I HN 0.371 nan 8.210 nan 0.000 0.413 257 I N 0.327 120.894 120.570 -0.005 0.000 2.493 257 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 257 I C 1.863 177.991 176.117 0.017 0.000 1.160 257 I CA 1.114 62.381 61.300 -0.055 0.000 1.445 257 I CB -0.479 37.321 38.000 -0.333 0.000 1.086 257 I HN 0.257 nan 8.210 nan 0.000 0.433 258 D N 0.819 121.275 120.400 0.094 0.000 2.194 258 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 258 D C 1.564 177.904 176.300 0.065 0.000 0.964 258 D CA 0.975 55.051 54.000 0.126 0.000 0.846 258 D CB -0.218 40.673 40.800 0.153 0.000 0.962 258 D HN 0.427 nan 8.370 nan 0.000 0.490 259 N N 0.409 119.143 118.700 0.056 0.000 2.398 259 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 259 N C -0.008 175.508 175.510 0.010 0.000 1.122 259 N CA 0.222 53.291 53.050 0.032 0.000 0.866 259 N CB 0.534 39.050 38.487 0.048 0.000 0.970 259 N HN 0.017 nan 8.380 nan 0.000 0.462 260 T N 2.464 117.038 114.554 0.032 0.000 2.853 260 T HA 0.087 4.437 4.350 -0.000 0.000 0.298 260 T C -1.469 173.175 174.700 -0.093 0.000 0.978 260 T CA -0.922 61.167 62.100 -0.017 0.000 1.152 260 T CB 1.622 70.543 68.868 0.087 0.000 0.914 260 T HN 0.048 nan 8.240 nan 0.000 0.539 261 P HA 0.068 nan 4.420 nan 0.000 0.215 261 P C 0.566 177.571 177.300 -0.492 0.000 1.157 261 P CA 0.952 63.773 63.100 -0.465 0.000 0.859 261 P CB 0.113 31.302 31.700 -0.851 0.000 0.786 262 F N -2.531 117.487 119.950 0.114 0.000 2.647 262 F HA 0.353 4.880 4.527 -0.000 0.000 0.300 262 F C 1.059 176.870 175.800 0.017 0.000 1.106 262 F CA -0.395 57.679 58.000 0.124 0.000 1.313 262 F CB -0.231 38.896 39.000 0.211 0.000 1.007 262 F HN -0.128 nan 8.300 nan 0.000 0.536 263 M N 1.814 121.436 119.600 0.037 0.000 2.188 263 M HA 0.317 4.797 4.480 -0.000 0.000 0.357 263 M C 0.464 176.687 176.300 -0.129 0.000 1.204 263 M CA -0.578 54.570 55.300 -0.253 0.000 1.095 263 M CB 0.957 33.414 32.600 -0.239 0.000 1.604 263 M HN 0.175 nan 8.290 nan 0.000 0.464 264 S N 3.562 119.169 115.700 -0.154 0.000 2.549 264 S HA 0.043 4.513 4.470 -0.000 0.000 0.286 264 S C 0.821 175.439 174.600 0.030 0.000 1.314 264 S CA -0.424 57.752 58.200 -0.039 0.000 1.062 264 S CB 0.793 63.975 63.200 -0.030 0.000 0.865 264 S HN 0.803 nan 8.310 nan 0.000 0.498 265 E N 1.593 121.813 120.200 0.033 0.000 2.130 265 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 265 E C 1.630 178.282 176.600 0.088 0.000 0.998 265 E CA 1.447 57.883 56.400 0.060 0.000 0.806 265 E CB -0.512 29.211 29.700 0.039 0.000 0.738 265 E HN 0.891 nan 8.360 nan 0.000 0.459 266 I N -0.114 120.499 120.570 0.072 0.000 2.133 266 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 266 I C 2.375 178.568 176.117 0.126 0.000 1.074 266 I CA 1.938 63.283 61.300 0.075 0.000 1.342 266 I CB -0.427 37.592 38.000 0.032 0.000 1.053 266 I HN 0.070 nan 8.210 nan 0.000 0.404 267 H N 0.856 119.946 119.070 0.033 0.000 2.460 267 H HA -0.147 4.409 4.556 -0.001 0.000 0.297 267 H C 2.034 177.468 175.328 0.176 0.000 1.103 267 H CA 1.961 58.057 56.048 0.081 0.000 1.292 267 H CB 0.091 29.828 29.762 -0.041 0.000 1.376 267 H HN 0.366 nan 8.280 nan 0.000 0.531 268 K N 0.128 120.668 120.400 0.232 0.000 2.001 268 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 268 K C 2.085 178.832 176.600 0.245 0.000 1.048 268 K CA 1.599 57.993 56.287 0.179 0.000 0.932 268 K CB -0.141 32.463 32.500 0.173 0.000 0.715 268 K HN 0.634 nan 8.250 nan 0.000 0.437 269 E N 0.743 121.117 120.200 0.290 0.000 2.409 269 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 269 E C 1.782 178.505 176.600 0.206 0.000 1.024 269 E CA 0.641 57.220 56.400 0.297 0.000 0.861 269 E CB -0.341 29.447 29.700 0.147 0.000 0.788 269 E HN 0.310 nan 8.360 nan 0.000 0.521 270 F N 1.380 121.337 119.950 0.011 0.000 2.187 270 F HA 0.088 4.615 4.527 0.001 0.000 0.295 270 F C 1.686 177.448 175.800 -0.062 0.000 1.091 270 F CA 0.992 58.943 58.000 -0.082 0.000 1.308 270 F CB -0.059 38.809 39.000 -0.220 0.000 1.030 270 F HN -0.037 nan 8.300 nan 0.000 0.487 271 L N -0.432 120.603 121.223 -0.312 0.000 2.109 271 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 271 L C 2.435 179.174 176.870 -0.218 0.000 1.086 271 L CA 1.247 55.861 54.840 -0.377 0.000 0.760 271 L CB -0.977 40.999 42.059 -0.138 0.000 0.910 271 L HN 0.173 nan 8.230 nan 0.000 0.437 272 H N -0.812 118.233 119.070 -0.042 0.000 2.319 272 H HA -0.190 4.365 4.556 -0.000 0.000 0.297 272 H C 2.310 177.661 175.328 0.039 0.000 1.097 272 H CA 2.185 58.293 56.048 0.101 0.000 1.285 272 H CB 0.005 29.858 29.762 0.151 0.000 1.368 272 H HN 0.198 nan 8.280 nan 0.000 0.495 273 T N 0.219 114.817 114.554 0.073 0.000 2.812 273 T HA -0.100 4.250 4.350 -0.000 0.000 0.264 273 T C 1.878 176.511 174.700 -0.111 0.000 1.042 273 T CA 0.965 63.057 62.100 -0.013 0.000 1.140 273 T CB -0.013 68.836 68.868 -0.031 0.000 0.870 273 T HN 0.191 nan 8.240 nan 0.000 0.445 274 M N 0.645 120.076 119.600 -0.282 0.000 2.394 274 M HA 0.193 4.673 4.480 -0.000 0.000 0.264 274 M C 1.889 178.110 176.300 -0.132 0.000 1.073 274 M CA 0.901 56.027 55.300 -0.289 0.000 1.111 274 M CB -1.050 31.207 32.600 -0.572 0.000 1.401 274 M HN 0.249 nan 8.290 nan 0.000 0.448 275 L N -0.964 120.181 121.223 -0.130 0.000 2.202 275 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 275 L C 1.922 178.752 176.870 -0.066 0.000 1.083 275 L CA 0.394 55.164 54.840 -0.117 0.000 0.790 275 L CB -0.395 41.552 42.059 -0.187 0.000 0.942 275 L HN 0.135 nan 8.230 nan 0.000 0.452 276 D N 0.190 120.595 120.400 0.008 0.000 2.123 276 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 276 D C 2.112 178.418 176.300 0.010 0.000 0.992 276 D CA 1.118 55.153 54.000 0.059 0.000 0.833 276 D CB 0.102 40.969 40.800 0.112 0.000 0.954 276 D HN 0.244 nan 8.370 nan 0.000 0.455 277 E N 0.568 120.754 120.200 -0.023 0.000 2.047 277 E HA -0.088 4.261 4.350 -0.000 0.000 0.191 277 E C 2.283 178.849 176.600 -0.057 0.000 0.987 277 E CA 0.546 56.921 56.400 -0.042 0.000 0.799 277 E CB -0.268 29.389 29.700 -0.072 0.000 0.752 277 E HN 0.347 nan 8.360 nan 0.000 0.449 278 R N 0.917 121.375 120.500 -0.071 0.000 2.091 278 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 278 R C 2.360 178.636 176.300 -0.039 0.000 1.136 278 R CA 1.626 57.678 56.100 -0.079 0.000 0.959 278 R CB -0.269 29.967 30.300 -0.106 0.000 0.856 278 R HN -0.027 nan 8.270 nan 0.000 0.437 279 K N 0.905 121.286 120.400 -0.031 0.000 2.032 279 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 279 K C 2.135 178.767 176.600 0.053 0.000 1.048 279 K CA 2.245 58.535 56.287 0.004 0.000 0.927 279 K CB -0.565 31.931 32.500 -0.006 0.000 0.712 279 K HN 0.051 nan 8.250 nan 0.000 0.441 280 S N -0.226 115.500 115.700 0.043 0.000 2.345 280 S HA -0.053 4.417 4.470 -0.000 0.000 0.219 280 S C 1.686 176.336 174.600 0.085 0.000 1.031 280 S CA 1.218 59.458 58.200 0.066 0.000 0.984 280 S CB -0.210 63.021 63.200 0.050 0.000 0.874 280 S HN 0.452 nan 8.310 nan 0.000 0.451 281 K N 0.062 120.495 120.400 0.056 0.000 2.361 281 K HA 0.278 4.598 4.320 -0.000 0.000 0.196 281 K C 1.653 178.378 176.600 0.209 0.000 1.039 281 K CA 0.654 56.998 56.287 0.095 0.000 1.001 281 K CB 0.114 32.587 32.500 -0.044 0.000 0.795 281 K HN 0.462 nan 8.250 nan 0.000 0.495 282 I N -0.119 120.538 120.570 0.144 0.000 3.578 282 I HA -0.070 4.100 4.170 -0.000 0.000 0.238 282 I C 1.848 178.045 176.117 0.134 0.000 1.080 282 I CA -0.063 61.365 61.300 0.214 0.000 1.538 282 I CB -0.281 37.805 38.000 0.143 0.000 1.477 282 I HN -0.113 nan 8.210 nan 0.000 0.464 283 I N 1.858 122.484 120.570 0.094 0.000 2.069 283 I HA -0.304 3.866 4.170 -0.000 0.000 0.237 283 I C 2.291 178.496 176.117 0.147 0.000 1.053 283 I CA 1.913 63.281 61.300 0.114 0.000 1.311 283 I CB -1.441 36.618 38.000 0.099 0.000 1.030 283 I HN 0.270 nan 8.210 nan 0.000 0.398 284 D N 0.824 121.321 120.400 0.161 0.000 2.160 284 D HA -0.165 4.475 4.640 -0.000 0.000 0.189 284 D C 2.365 178.726 176.300 0.101 0.000 1.003 284 D CA 1.481 55.572 54.000 0.153 0.000 0.846 284 D CB -0.556 40.334 40.800 0.150 0.000 0.949 284 D HN 0.130 nan 8.370 nan 0.000 0.446 285 V N 1.516 121.494 119.914 0.107 0.000 2.217 285 V HA -0.324 3.795 4.120 -0.000 0.000 0.248 285 V C 2.554 178.659 176.094 0.019 0.000 1.050 285 V CA 2.479 64.826 62.300 0.078 0.000 1.007 285 V CB -1.210 30.702 31.823 0.148 0.000 0.639 285 V HN 0.285 nan 8.190 nan 0.000 0.452 286 A N -1.088 121.739 122.820 0.012 0.000 2.042 286 A HA -0.343 3.977 4.320 -0.000 0.000 0.222 286 A C 2.237 179.812 177.584 -0.016 0.000 1.167 286 A CA 2.437 54.456 52.037 -0.030 0.000 0.649 286 A CB -0.945 18.052 19.000 -0.006 0.000 0.809 286 A HN 0.837 nan 8.150 nan 0.000 0.457 287 H N -1.332 117.675 119.070 -0.104 0.000 2.431 287 H HA -0.032 4.524 4.556 -0.000 0.000 0.295 287 H C 2.031 177.230 175.328 -0.216 0.000 1.038 287 H CA 1.557 57.492 56.048 -0.189 0.000 1.360 287 H CB 0.066 29.625 29.762 -0.339 0.000 1.433 287 H HN 0.416 nan 8.280 nan 0.000 0.536 288 T N 1.287 115.682 114.554 -0.265 0.000 2.652 288 T HA -0.174 4.175 4.350 -0.000 0.000 0.267 288 T C 2.089 176.653 174.700 -0.226 0.000 1.039 288 T CA 1.634 63.576 62.100 -0.263 0.000 1.153 288 T CB -0.273 68.529 68.868 -0.109 0.000 0.863 288 T HN 0.361 nan 8.240 nan 0.000 0.428 289 R N 0.837 121.246 120.500 -0.152 0.000 2.170 289 R HA -0.104 4.235 4.340 -0.000 0.000 0.242 289 R C 2.359 178.561 176.300 -0.164 0.000 1.145 289 R CA 1.402 57.422 56.100 -0.132 0.000 0.984 289 R CB -0.346 29.890 30.300 -0.106 0.000 0.869 289 R HN 0.398 nan 8.270 nan 0.000 0.455 290 A N 1.133 123.824 122.820 -0.216 0.000 1.854 290 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 290 A C 2.137 179.582 177.584 -0.231 0.000 1.192 290 A CA 1.125 53.034 52.037 -0.214 0.000 0.611 290 A CB -0.404 18.475 19.000 -0.202 0.000 0.832 290 A HN 0.324 nan 8.150 nan 0.000 0.442 291 I N -0.362 120.006 120.570 -0.336 0.000 2.208 291 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 291 I C 2.580 178.599 176.117 -0.164 0.000 1.097 291 I CA 1.710 62.854 61.300 -0.259 0.000 1.363 291 I CB -0.355 37.463 38.000 -0.304 0.000 1.051 291 I HN 0.482 nan 8.210 nan 0.000 0.413 292 E N 0.873 120.979 120.200 -0.156 0.000 2.204 292 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 292 E C 1.806 178.350 176.600 -0.095 0.000 0.989 292 E CA 0.857 57.191 56.400 -0.110 0.000 0.824 292 E CB 0.048 29.688 29.700 -0.099 0.000 0.756 292 E HN 0.303 nan 8.360 nan 0.000 0.477 293 L N 1.206 122.366 121.223 -0.106 0.000 2.786 293 L HA -0.044 4.296 4.340 -0.000 0.000 0.250 293 L C -0.051 176.772 176.870 -0.079 0.000 1.151 293 L CA 0.579 55.364 54.840 -0.092 0.000 0.910 293 L CB -0.214 41.783 42.059 -0.103 0.000 1.082 293 L HN -0.074 nan 8.230 nan 0.000 0.433 294 S N -1.018 114.637 115.700 -0.075 0.000 2.557 294 S HA 0.752 5.222 4.470 -0.000 0.000 0.291 294 S C -0.464 174.105 174.600 -0.051 0.000 1.116 294 S CA -1.093 57.071 58.200 -0.059 0.000 0.992 294 S CB 1.957 65.124 63.200 -0.055 0.000 1.028 294 S HN 0.027 nan 8.310 nan 0.000 0.484 295 L N 0.000 121.198 121.223 -0.042 0.000 2.949 295 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 295 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 295 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502