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 1p7b_1_A DATA FIRST_RESID 36 DATA SEQUENCE REVIAYGMPA SVWRDLYYWA LKVSWPVFFA SLAALFVVNN TLFALLYQLG DATA SEQUENCE DAPIANQSPP GFVGAFFFSV ETLATVGYGD MHPQTVYAHA IATLEIFVGM DATA SEQUENCE SGIALSTGLV FARFARPRAK IMFARHAIVR PFNGRMTLMV RAANARQNVI DATA SEQUENCE AEARAKMRLM XXXXXXXXXX LMKIHDLKLV RNEHPIFLLG WNMMHVIDES DATA SEQUENCE SPLFGETPES LAEGRAMLLV MIEGSDETTA QVMQARHAWE HDDIRWHHRY DATA SEQUENCE VDLMXXXXXX THIDYTRFND TEPV 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.202 176.300 -0.164 0.000 0.893 36 R CA 0.000 55.931 56.100 -0.282 0.000 0.921 36 R CB 0.000 30.075 30.300 -0.376 0.000 0.687 37 E N 0.171 120.351 120.200 -0.035 0.000 2.450 37 E HA 0.341 4.691 4.350 0.000 0.000 0.272 37 E C -0.612 176.094 176.600 0.178 0.000 0.967 37 E CA -0.926 55.515 56.400 0.067 0.000 0.818 37 E CB 2.370 32.107 29.700 0.062 0.000 1.401 37 E HN -0.219 nan 8.360 nan 0.000 0.450 38 V N 1.670 121.645 119.914 0.101 0.000 3.237 38 V HA 0.021 4.141 4.120 0.000 0.000 0.305 38 V C 0.938 177.064 176.094 0.054 0.000 1.096 38 V CA -0.122 62.212 62.300 0.057 0.000 1.130 38 V CB 0.054 31.881 31.823 0.007 0.000 1.048 38 V HN 0.660 nan 8.190 nan 0.000 0.484 39 I N 1.434 122.013 120.570 0.016 0.000 3.214 39 I HA 0.166 4.336 4.170 0.000 0.000 0.332 39 I C 0.728 176.802 176.117 -0.072 0.000 1.225 39 I CA 0.182 61.462 61.300 -0.033 0.000 1.453 39 I CB -0.996 36.984 38.000 -0.033 0.000 1.321 39 I HN 1.088 nan 8.210 nan 0.000 0.518 40 A N 4.894 127.586 122.820 -0.213 0.000 1.419 40 A HA -0.165 4.155 4.320 0.000 0.000 0.214 40 A C -0.393 177.044 177.584 -0.245 0.000 1.169 40 A CA 1.301 53.126 52.037 -0.354 0.000 0.856 40 A CB -1.686 17.198 19.000 -0.194 0.000 1.028 40 A HN 1.481 nan 8.150 nan 0.000 0.167 41 Y N -0.035 120.270 120.300 0.008 0.000 2.409 41 Y HA 0.730 5.280 4.550 0.000 0.000 0.343 41 Y C 0.479 176.384 175.900 0.009 0.000 0.973 41 Y CA -1.687 56.417 58.100 0.006 0.000 1.064 41 Y CB 1.323 39.787 38.460 0.006 0.000 1.207 41 Y HN 1.142 nan 8.280 nan 0.000 0.452 42 G N 5.499 114.443 108.800 0.240 0.000 2.782 42 G HA2 0.585 4.545 3.960 0.000 0.000 0.289 42 G HA3 0.585 4.545 3.960 0.000 0.000 0.289 42 G C -0.927 174.046 174.900 0.121 0.000 1.463 42 G CA -0.850 44.364 45.100 0.190 0.000 1.019 42 G HN 0.931 nan 8.290 nan 0.000 0.536 43 M N 2.057 121.710 119.600 0.089 0.000 3.372 43 M HA 0.731 5.211 4.480 0.000 0.000 0.292 43 M C -2.574 173.736 176.300 0.016 0.000 1.391 43 M CA -1.360 53.963 55.300 0.037 0.000 0.786 43 M CB 0.892 33.503 32.600 0.018 0.000 1.798 43 M HN 0.284 nan 8.290 nan 0.000 0.442 44 P HA 0.730 nan 4.420 nan 0.000 0.288 44 P C -1.535 175.758 177.300 -0.012 0.000 1.267 44 P CA -0.253 62.847 63.100 0.001 0.000 0.815 44 P CB 1.631 33.333 31.700 0.004 0.000 0.989 45 A N 0.773 123.591 122.820 -0.003 0.000 2.534 45 A HA 0.773 5.093 4.320 0.000 0.000 0.300 45 A C -1.079 176.519 177.584 0.024 0.000 1.223 45 A CA -0.577 51.459 52.037 -0.002 0.000 0.666 45 A CB 1.219 20.207 19.000 -0.020 0.000 1.316 45 A HN 0.448 nan 8.150 nan 0.000 0.468 46 S N -0.731 114.997 115.700 0.047 0.000 2.428 46 S HA 0.330 4.800 4.470 0.000 0.000 0.269 46 S C 0.795 175.462 174.600 0.112 0.000 1.026 46 S CA -0.037 58.203 58.200 0.068 0.000 1.019 46 S CB 0.696 63.954 63.200 0.097 0.000 1.191 46 S HN 1.523 nan 8.310 nan 0.000 0.429 47 V N 3.554 123.496 119.914 0.048 0.000 2.351 47 V HA -0.428 3.692 4.120 0.000 0.000 0.243 47 V C 2.006 178.235 176.094 0.224 0.000 1.046 47 V CA 2.951 65.281 62.300 0.050 0.000 1.107 47 V CB -1.557 30.179 31.823 -0.145 0.000 0.842 47 V HN 0.967 nan 8.190 nan 0.000 0.482 48 W N 0.891 122.235 121.300 0.074 0.000 2.269 48 W HA -0.397 4.263 4.660 0.000 0.000 0.338 48 W C 2.942 179.533 176.519 0.119 0.000 1.359 48 W CA 2.326 59.721 57.345 0.083 0.000 1.186 48 W CB -0.601 28.890 29.460 0.051 0.000 1.082 48 W HN 0.359 nan 8.180 nan 0.000 0.485 49 R N 0.129 120.840 120.500 0.351 0.000 2.113 49 R HA -0.223 4.117 4.340 0.000 0.000 0.244 49 R C 1.528 178.008 176.300 0.301 0.000 1.142 49 R CA 2.172 58.420 56.100 0.246 0.000 0.953 49 R CB -1.466 28.920 30.300 0.143 0.000 0.860 49 R HN 0.291 nan 8.270 nan 0.000 0.438 50 D N 0.949 121.517 120.400 0.279 0.000 2.203 50 D HA -0.180 4.460 4.640 0.000 0.000 0.199 50 D C 1.980 178.577 176.300 0.496 0.000 0.997 50 D CA 1.248 55.452 54.000 0.340 0.000 0.863 50 D CB -0.073 40.897 40.800 0.284 0.000 0.928 50 D HN 0.246 nan 8.370 nan 0.000 0.458 51 L N -0.200 121.292 121.223 0.448 0.000 2.007 51 L HA -0.208 4.132 4.340 0.000 0.000 0.205 51 L C 2.445 179.599 176.870 0.472 0.000 1.073 51 L CA 1.065 56.186 54.840 0.468 0.000 0.744 51 L CB -0.452 41.866 42.059 0.433 0.000 0.898 51 L HN -0.046 nan 8.230 nan 0.000 0.435 52 Y N -0.903 119.560 120.300 0.271 0.000 2.096 52 Y HA -0.424 4.126 4.550 0.000 0.000 0.278 52 Y C 2.466 178.508 175.900 0.237 0.000 1.192 52 Y CA 1.941 60.164 58.100 0.206 0.000 1.143 52 Y CB -0.839 37.701 38.460 0.132 0.000 0.963 52 Y HN 0.326 nan 8.280 nan 0.000 0.505 53 Y N -0.622 119.753 120.300 0.124 0.000 1.967 53 Y HA -0.404 4.146 4.550 0.000 0.000 0.260 53 Y C 2.124 177.901 175.900 -0.206 0.000 1.181 53 Y CA 2.083 60.117 58.100 -0.110 0.000 1.097 53 Y CB -1.520 36.872 38.460 -0.114 0.000 0.934 53 Y HN 0.267 nan 8.280 nan 0.000 0.492 54 W N -0.162 121.143 121.300 0.008 0.000 2.321 54 W HA -0.234 4.426 4.660 0.000 0.000 0.306 54 W C 2.829 179.334 176.519 -0.023 0.000 1.217 54 W CA 2.486 59.773 57.345 -0.097 0.000 1.257 54 W CB -1.179 28.281 29.460 -0.000 0.000 1.145 54 W HN 0.246 nan 8.180 nan 0.000 0.509 55 A N 0.113 123.064 122.820 0.220 0.000 1.884 55 A HA -0.217 4.103 4.320 0.000 0.000 0.219 55 A C 1.848 179.412 177.584 -0.034 0.000 1.197 55 A CA 1.960 54.128 52.037 0.218 0.000 0.637 55 A CB -1.053 18.076 19.000 0.215 0.000 0.827 55 A HN 0.320 nan 8.150 nan 0.000 0.450 56 L N -1.854 119.219 121.223 -0.250 0.000 2.611 56 L HA 0.128 4.468 4.340 0.000 0.000 0.229 56 L C 1.505 178.185 176.870 -0.317 0.000 1.137 56 L CA 0.175 54.812 54.840 -0.339 0.000 0.901 56 L CB -0.041 41.748 42.059 -0.450 0.000 1.098 56 L HN 0.168 nan 8.230 nan 0.000 0.456 57 K N -0.328 119.867 120.400 -0.342 0.000 2.425 57 K HA 0.243 4.563 4.320 0.000 0.000 0.201 57 K C 0.525 176.958 176.600 -0.277 0.000 1.128 57 K CA 0.163 56.199 56.287 -0.418 0.000 1.000 57 K CB 0.845 32.865 32.500 -0.800 0.000 0.961 57 K HN -0.032 nan 8.250 nan 0.000 0.555 58 V N 2.525 122.377 119.914 -0.102 0.000 3.133 58 V HA 0.070 4.190 4.120 0.000 0.000 0.305 58 V C 0.896 177.032 176.094 0.071 0.000 1.084 58 V CA -0.569 61.779 62.300 0.080 0.000 1.089 58 V CB 1.262 33.253 31.823 0.279 0.000 1.073 58 V HN 0.319 nan 8.190 nan 0.000 0.477 59 S N 1.657 117.436 115.700 0.132 0.000 2.579 59 S HA 0.044 4.514 4.470 0.000 0.000 0.275 59 S C 0.491 175.300 174.600 0.348 0.000 1.345 59 S CA -0.287 58.002 58.200 0.149 0.000 1.031 59 S CB 0.256 63.541 63.200 0.141 0.000 0.892 59 S HN 0.668 nan 8.310 nan 0.000 0.529 60 W N 1.869 123.231 121.300 0.103 0.000 2.538 60 W HA 0.151 4.811 4.660 0.000 0.000 0.254 60 W C -1.673 175.046 176.519 0.333 0.000 1.249 60 W CA -0.221 57.255 57.345 0.219 0.000 1.253 60 W CB -1.942 27.578 29.460 0.100 0.000 1.130 60 W HN 0.687 nan 8.180 nan 0.000 0.618 61 P HA -0.041 nan 4.420 nan 0.000 0.212 61 P C 1.837 179.317 177.300 0.300 0.000 1.131 61 P CA 1.224 64.486 63.100 0.270 0.000 0.901 61 P CB 0.216 32.013 31.700 0.161 0.000 0.788 62 V N -0.158 119.915 119.914 0.265 0.000 2.527 62 V HA -0.275 3.845 4.120 0.000 0.000 0.255 62 V C 2.054 178.324 176.094 0.292 0.000 1.081 62 V CA 1.741 64.179 62.300 0.231 0.000 1.092 62 V CB -1.234 30.720 31.823 0.217 0.000 0.673 62 V HN 0.019 nan 8.190 nan 0.000 0.470 63 F N 0.756 120.854 119.950 0.247 0.000 1.979 63 F HA -0.115 4.412 4.527 0.000 0.000 0.295 63 F C 2.098 177.985 175.800 0.144 0.000 1.222 63 F CA 1.424 59.552 58.000 0.213 0.000 1.165 63 F CB -0.973 38.230 39.000 0.337 0.000 0.968 63 F HN 0.122 nan 8.300 nan 0.000 0.493 64 F N 0.956 120.897 119.950 -0.014 0.000 2.127 64 F HA -0.344 4.183 4.527 0.000 0.000 0.299 64 F C 2.518 178.241 175.800 -0.129 0.000 1.068 64 F CA 1.710 59.607 58.000 -0.171 0.000 1.263 64 F CB -1.674 37.284 39.000 -0.071 0.000 1.016 64 F HN 0.191 nan 8.300 nan 0.000 0.491 65 A N -0.706 122.193 122.820 0.131 0.000 1.841 65 A HA -0.275 4.045 4.320 0.000 0.000 0.216 65 A C 2.375 179.962 177.584 0.005 0.000 1.199 65 A CA 2.328 54.411 52.037 0.077 0.000 0.621 65 A CB -1.544 17.511 19.000 0.091 0.000 0.835 65 A HN 0.348 nan 8.150 nan 0.000 0.445 66 S N -0.388 115.298 115.700 -0.023 0.000 2.407 66 S HA -0.266 4.204 4.470 0.000 0.000 0.244 66 S C 1.939 176.466 174.600 -0.122 0.000 1.077 66 S CA 2.060 60.220 58.200 -0.068 0.000 1.159 66 S CB -0.739 62.405 63.200 -0.093 0.000 1.045 66 S HN 0.440 nan 8.310 nan 0.000 0.438 67 L N 1.142 122.198 121.223 -0.279 0.000 1.944 67 L HA -0.178 4.162 4.340 0.000 0.000 0.218 67 L C 2.953 179.782 176.870 -0.069 0.000 1.075 67 L CA 1.562 56.257 54.840 -0.242 0.000 0.767 67 L CB -1.425 40.382 42.059 -0.419 0.000 0.890 67 L HN 0.552 nan 8.230 nan 0.000 0.434 68 A N 0.396 123.189 122.820 -0.044 0.000 1.883 68 A HA -0.419 3.901 4.320 0.000 0.000 0.226 68 A C 2.496 180.158 177.584 0.130 0.000 1.512 68 A CA 3.247 55.327 52.037 0.072 0.000 0.738 68 A CB -1.409 17.638 19.000 0.078 0.000 0.848 68 A HN 0.536 nan 8.150 nan 0.000 0.477 69 A N -1.187 121.682 122.820 0.082 0.000 1.929 69 A HA -0.220 4.100 4.320 0.000 0.000 0.221 69 A C 2.265 179.907 177.584 0.097 0.000 1.211 69 A CA 2.163 54.249 52.037 0.082 0.000 0.657 69 A CB -0.772 18.259 19.000 0.051 0.000 0.827 69 A HN 0.624 nan 8.150 nan 0.000 0.462 70 L N -2.427 118.846 121.223 0.084 0.000 2.141 70 L HA -0.113 4.227 4.340 0.000 0.000 0.209 70 L C 2.374 179.348 176.870 0.174 0.000 1.094 70 L CA 1.222 56.122 54.840 0.100 0.000 0.763 70 L CB -0.359 41.737 42.059 0.063 0.000 0.908 70 L HN 0.498 nan 8.230 nan 0.000 0.437 71 F N -0.303 119.643 119.950 -0.007 0.000 2.069 71 F HA -0.230 4.297 4.527 0.000 0.000 0.298 71 F C 2.249 178.056 175.800 0.012 0.000 1.113 71 F CA 1.580 59.569 58.000 -0.018 0.000 1.214 71 F CB -0.642 38.335 39.000 -0.038 0.000 0.978 71 F HN -0.223 nan 8.300 nan 0.000 0.474 72 V N -0.185 119.811 119.914 0.137 0.000 2.214 72 V HA -0.348 3.772 4.120 0.000 0.000 0.247 72 V C 2.504 178.644 176.094 0.077 0.000 1.051 72 V CA 2.053 64.396 62.300 0.072 0.000 1.003 72 V CB -0.983 30.918 31.823 0.130 0.000 0.635 72 V HN 0.228 nan 8.190 nan 0.000 0.447 73 V N 0.386 120.356 119.914 0.094 0.000 2.370 73 V HA -0.327 3.793 4.120 0.000 0.000 0.252 73 V C 2.174 178.325 176.094 0.095 0.000 1.068 73 V CA 2.597 64.952 62.300 0.092 0.000 1.061 73 V CB -0.994 30.878 31.823 0.082 0.000 0.656 73 V HN 0.652 nan 8.190 nan 0.000 0.455 74 N N -0.466 118.289 118.700 0.092 0.000 2.463 74 N HA -0.050 4.690 4.740 0.000 0.000 0.181 74 N C 1.555 177.129 175.510 0.107 0.000 1.078 74 N CA 0.519 53.646 53.050 0.129 0.000 0.902 74 N CB -0.124 38.459 38.487 0.160 0.000 0.970 74 N HN 0.399 nan 8.380 nan 0.000 0.451 75 N N -1.234 117.434 118.700 -0.052 0.000 2.368 75 N HA 0.014 4.754 4.740 0.000 0.000 0.176 75 N C 1.075 176.633 175.510 0.080 0.000 1.021 75 N CA 0.772 53.711 53.050 -0.184 0.000 0.888 75 N CB 0.131 38.233 38.487 -0.641 0.000 0.995 75 N HN 0.169 nan 8.380 nan 0.000 0.437 76 T N 1.819 116.479 114.554 0.177 0.000 2.639 76 T HA -0.072 4.278 4.350 0.000 0.000 0.261 76 T C 1.899 176.734 174.700 0.226 0.000 1.053 76 T CA 0.531 62.777 62.100 0.242 0.000 1.158 76 T CB -0.335 68.677 68.868 0.240 0.000 0.863 76 T HN 0.020 nan 8.240 nan 0.000 0.413 77 L N 0.255 121.568 121.223 0.150 0.000 2.270 77 L HA -0.062 4.278 4.340 0.000 0.000 0.217 77 L C 1.718 178.582 176.870 -0.011 0.000 1.107 77 L CA 1.607 56.480 54.840 0.055 0.000 0.772 77 L CB -0.609 41.441 42.059 -0.014 0.000 0.902 77 L HN 0.265 nan 8.230 nan 0.000 0.439 78 F N -2.166 117.815 119.950 0.051 0.000 2.446 78 F HA 0.078 4.605 4.527 0.000 0.000 0.292 78 F C 2.233 178.112 175.800 0.132 0.000 1.096 78 F CA 0.662 58.670 58.000 0.013 0.000 1.438 78 F CB -0.293 38.703 39.000 -0.007 0.000 1.107 78 F HN 0.081 nan 8.300 nan 0.000 0.546 79 A N 0.395 123.454 122.820 0.398 0.000 1.841 79 A HA -0.130 4.190 4.320 0.000 0.000 0.214 79 A C 1.936 179.788 177.584 0.446 0.000 1.195 79 A CA 1.173 53.473 52.037 0.440 0.000 0.611 79 A CB -1.191 17.885 19.000 0.127 0.000 0.835 79 A HN 0.311 nan 8.150 nan 0.000 0.443 80 L N -0.853 120.617 121.223 0.410 0.000 2.740 80 L HA -0.071 4.269 4.340 0.000 0.000 0.242 80 L C 1.538 178.522 176.870 0.189 0.000 1.175 80 L CA 0.297 55.325 54.840 0.314 0.000 0.859 80 L CB -0.402 41.793 42.059 0.226 0.000 0.992 80 L HN 0.352 nan 8.230 nan 0.000 0.454 81 L N -2.748 118.572 121.223 0.161 0.000 2.906 81 L HA 0.139 4.479 4.340 0.000 0.000 0.255 81 L C 1.244 178.179 176.870 0.108 0.000 1.166 81 L CA 0.537 55.414 54.840 0.061 0.000 0.977 81 L CB 0.176 42.155 42.059 -0.134 0.000 1.313 81 L HN 0.021 nan 8.230 nan 0.000 0.549 82 Y N -1.471 119.006 120.300 0.295 0.000 2.539 82 Y HA 0.098 4.648 4.550 0.000 0.000 0.284 82 Y C 1.606 177.679 175.900 0.288 0.000 1.134 82 Y CA -0.138 58.163 58.100 0.336 0.000 1.251 82 Y CB 0.576 39.219 38.460 0.305 0.000 1.260 82 Y HN 0.049 nan 8.280 nan 0.000 0.528 83 Q N 0.846 120.882 119.800 0.392 0.000 2.518 83 Q HA 0.007 4.347 4.340 0.000 0.000 0.217 83 Q C -0.052 176.048 176.000 0.167 0.000 0.974 83 Q CA 0.579 56.534 55.803 0.253 0.000 0.971 83 Q CB -0.184 28.693 28.738 0.231 0.000 0.988 83 Q HN 0.343 nan 8.270 nan 0.000 0.536 84 L N -1.690 119.641 121.223 0.179 0.000 2.348 84 L HA 0.786 5.126 4.340 0.000 0.000 0.258 84 L C 0.479 177.258 176.870 -0.151 0.000 1.208 84 L CA 0.556 55.419 54.840 0.038 0.000 1.241 84 L CB 0.678 42.772 42.059 0.058 0.000 1.742 84 L HN 0.286 nan 8.230 nan 0.000 0.544 85 G N 0.277 108.758 108.800 -0.532 0.000 2.584 85 G HA2 -0.209 3.751 3.960 0.000 0.000 0.229 85 G HA3 -0.209 3.751 3.960 0.000 0.000 0.229 85 G C -0.192 174.352 174.900 -0.594 0.000 1.320 85 G CA 0.204 44.496 45.100 -1.347 0.000 0.891 85 G HN 0.684 nan 8.290 nan 0.000 0.573 86 D N 1.155 121.271 120.400 -0.474 0.000 2.354 86 D HA 0.487 5.127 4.640 0.000 0.000 0.209 86 D C 1.159 177.438 176.300 -0.036 0.000 1.015 86 D CA 1.547 55.458 54.000 -0.148 0.000 0.867 86 D CB 0.617 41.388 40.800 -0.049 0.000 0.933 86 D HN 1.138 nan 8.370 nan 0.000 0.520 87 A N 0.739 123.570 122.820 0.019 0.000 2.602 87 A HA 0.591 4.911 4.320 0.000 0.000 0.290 87 A C -2.609 175.073 177.584 0.163 0.000 1.114 87 A CA -1.076 51.018 52.037 0.096 0.000 0.683 87 A CB 1.062 20.138 19.000 0.127 0.000 1.281 87 A HN -0.201 nan 8.150 nan 0.000 0.416 88 P HA 0.451 nan 4.420 nan 0.000 0.286 88 P C -0.122 177.246 177.300 0.114 0.000 1.293 88 P CA -0.044 63.123 63.100 0.112 0.000 0.770 88 P CB 0.761 32.486 31.700 0.041 0.000 1.206 89 I N -1.809 118.654 120.570 -0.177 0.000 3.557 89 I HA 0.060 4.230 4.170 0.000 0.000 0.259 89 I C 1.552 177.094 176.117 -0.959 0.000 1.108 89 I CA 0.211 61.003 61.300 -0.846 0.000 1.536 89 I CB -1.730 36.056 38.000 -0.357 0.000 1.727 89 I HN 0.241 nan 8.210 nan 0.000 0.408 90 A N 3.147 125.696 122.820 -0.451 0.000 2.461 90 A HA -0.198 4.122 4.320 0.000 0.000 0.227 90 A C 1.028 178.466 177.584 -0.242 0.000 1.824 90 A CA 1.031 52.890 52.037 -0.296 0.000 1.828 90 A CB -2.064 16.875 19.000 -0.102 0.000 0.679 90 A HN 0.633 nan 8.150 nan 0.000 0.668 91 N N 0.127 118.633 118.700 -0.324 0.000 2.601 91 N HA -0.086 4.654 4.740 0.000 0.000 0.201 91 N C 0.389 175.820 175.510 -0.132 0.000 1.355 91 N CA 0.762 53.700 53.050 -0.187 0.000 0.880 91 N CB -0.116 38.276 38.487 -0.159 0.000 1.071 91 N HN 0.762 nan 8.380 nan 0.000 0.454 92 Q N -1.022 118.704 119.800 -0.124 0.000 2.418 92 Q HA 0.244 4.584 4.340 0.000 0.000 0.276 92 Q C 0.885 176.852 176.000 -0.055 0.000 1.081 92 Q CA -0.300 55.456 55.803 -0.079 0.000 0.864 92 Q CB 1.315 30.017 28.738 -0.061 0.000 1.384 92 Q HN 0.343 nan 8.270 nan 0.000 0.467 93 S N 0.560 116.226 115.700 -0.056 0.000 2.425 93 S HA -0.160 4.310 4.470 0.000 0.000 0.256 93 S C -1.720 172.856 174.600 -0.040 0.000 1.101 93 S CA 1.259 59.424 58.200 -0.058 0.000 1.188 93 S CB -2.206 60.941 63.200 -0.088 0.000 1.085 93 S HN 0.575 nan 8.310 nan 0.000 0.439 94 P HA 0.259 nan 4.420 nan 0.000 0.271 94 P C -1.949 175.364 177.300 0.022 0.000 1.220 94 P CA -1.355 61.756 63.100 0.018 0.000 0.768 94 P CB 0.538 32.291 31.700 0.090 0.000 0.848 95 P HA -0.161 nan 4.420 nan 0.000 0.213 95 P C 0.801 178.123 177.300 0.036 0.000 1.176 95 P CA 1.827 64.940 63.100 0.022 0.000 0.919 95 P CB -0.052 31.664 31.700 0.027 0.000 0.791 96 G N -3.576 105.272 108.800 0.079 0.000 3.302 96 G HA2 0.223 4.183 3.960 0.000 0.000 0.170 96 G HA3 0.223 4.183 3.960 0.000 0.000 0.170 96 G C 0.258 175.279 174.900 0.203 0.000 1.119 96 G CA -0.156 45.014 45.100 0.117 0.000 0.826 96 G HN 0.079 nan 8.290 nan 0.000 0.646 97 F N 0.728 120.719 119.950 0.068 0.000 2.162 97 F HA -0.323 4.204 4.527 0.000 0.000 0.279 97 F C 2.629 178.515 175.800 0.144 0.000 1.109 97 F CA 2.764 60.822 58.000 0.097 0.000 1.357 97 F CB -0.823 38.209 39.000 0.053 0.000 0.904 97 F HN -0.009 nan 8.300 nan 0.000 0.513 98 V N 0.398 120.438 119.914 0.211 0.000 3.099 98 V HA -0.282 3.838 4.120 0.000 0.000 0.269 98 V C 2.250 178.537 176.094 0.322 0.000 1.150 98 V CA 1.574 63.989 62.300 0.193 0.000 1.165 98 V CB -1.587 30.391 31.823 0.259 0.000 0.756 98 V HN 0.692 nan 8.190 nan 0.000 0.527 99 G N -0.722 108.189 108.800 0.185 0.000 2.615 99 G HA2 0.043 4.003 3.960 0.000 0.000 0.213 99 G HA3 0.043 4.003 3.960 0.000 0.000 0.213 99 G C 1.747 176.734 174.900 0.145 0.000 1.215 99 G CA 0.643 45.833 45.100 0.151 0.000 0.843 99 G HN 0.519 nan 8.290 nan 0.000 0.571 100 A N 0.498 123.356 122.820 0.065 0.000 1.927 100 A HA -0.082 4.238 4.320 0.000 0.000 0.220 100 A C 2.149 179.798 177.584 0.108 0.000 1.185 100 A CA 1.942 54.018 52.037 0.065 0.000 0.639 100 A CB -0.728 18.322 19.000 0.084 0.000 0.820 100 A HN 0.429 nan 8.150 nan 0.000 0.451 101 F N -0.305 119.521 119.950 -0.207 0.000 2.000 101 F HA -0.220 4.307 4.527 0.000 0.000 0.296 101 F C 1.913 177.527 175.800 -0.311 0.000 1.159 101 F CA 2.211 59.978 58.000 -0.389 0.000 1.183 101 F CB -0.761 37.848 39.000 -0.652 0.000 0.959 101 F HN 0.205 nan 8.300 nan 0.000 0.490 102 F N -0.354 119.647 119.950 0.085 0.000 2.449 102 F HA -0.165 4.362 4.527 0.000 0.000 0.299 102 F C 2.104 177.906 175.800 0.003 0.000 1.092 102 F CA 1.278 59.267 58.000 -0.018 0.000 1.446 102 F CB -0.898 38.160 39.000 0.097 0.000 1.084 102 F HN 0.183 nan 8.300 nan 0.000 0.567 103 F N -0.541 119.391 119.950 -0.031 0.000 2.104 103 F HA -0.136 4.391 4.527 0.000 0.000 0.288 103 F C 2.672 178.397 175.800 -0.126 0.000 1.107 103 F CA 1.202 59.155 58.000 -0.079 0.000 1.208 103 F CB -0.817 38.064 39.000 -0.198 0.000 1.033 103 F HN -0.148 nan 8.300 nan 0.000 0.478 104 S N 0.664 116.067 115.700 -0.495 0.000 2.401 104 S HA -0.273 4.197 4.470 0.000 0.000 0.236 104 S C 1.671 175.920 174.600 -0.585 0.000 1.058 104 S CA 2.105 59.920 58.200 -0.641 0.000 1.151 104 S CB -1.033 61.953 63.200 -0.356 0.000 1.049 104 S HN 0.249 nan 8.310 nan 0.000 0.432 105 V N 1.826 121.380 119.914 -0.600 0.000 3.485 105 V HA -0.043 4.077 4.120 0.000 0.000 0.273 105 V C 1.793 177.779 176.094 -0.180 0.000 1.243 105 V CA 1.825 63.844 62.300 -0.468 0.000 1.201 105 V CB -1.277 30.179 31.823 -0.612 0.000 0.927 105 V HN 0.598 nan 8.190 nan 0.000 0.540 106 E N -1.203 118.861 120.200 -0.228 0.000 2.508 106 E HA 0.005 4.355 4.350 0.000 0.000 0.217 106 E C 1.682 178.165 176.600 -0.195 0.000 0.896 106 E CA 0.637 56.983 56.400 -0.090 0.000 1.118 106 E CB 0.697 30.462 29.700 0.109 0.000 1.133 106 E HN 0.536 nan 8.360 nan 0.000 0.526 107 T N 0.629 114.963 114.554 -0.367 0.000 3.085 107 T HA 0.044 4.394 4.350 0.000 0.000 0.241 107 T C 1.498 176.037 174.700 -0.267 0.000 0.988 107 T CA 0.246 62.149 62.100 -0.328 0.000 1.117 107 T CB -0.112 68.460 68.868 -0.494 0.000 0.978 107 T HN 0.062 nan 8.240 nan 0.000 0.454 108 L N 2.472 123.498 121.223 -0.329 0.000 1.997 108 L HA -0.060 4.280 4.340 0.000 0.000 0.216 108 L C 2.419 179.228 176.870 -0.103 0.000 1.074 108 L CA 2.437 57.129 54.840 -0.247 0.000 0.763 108 L CB -0.848 41.074 42.059 -0.228 0.000 0.890 108 L HN 0.256 nan 8.230 nan 0.000 0.434 109 A N -1.574 121.222 122.820 -0.040 0.000 2.119 109 A HA 0.053 4.373 4.320 0.000 0.000 0.217 109 A C 1.023 178.557 177.584 -0.084 0.000 1.153 109 A CA 1.136 53.156 52.037 -0.028 0.000 0.692 109 A CB -1.078 17.933 19.000 0.019 0.000 0.799 109 A HN 1.024 nan 8.150 nan 0.000 0.458 110 T N -3.895 110.593 114.554 -0.109 0.000 3.460 110 T HA -0.145 4.205 4.350 0.000 0.000 0.416 110 T C 0.269 174.902 174.700 -0.112 0.000 0.766 110 T CA 0.639 62.676 62.100 -0.104 0.000 2.180 110 T CB -2.181 66.636 68.868 -0.085 0.000 1.712 110 T HN 1.268 nan 8.240 nan 0.000 0.723 111 V N 2.010 121.840 119.914 -0.139 0.000 3.612 111 V HA 0.575 4.695 4.120 0.000 0.000 0.268 111 V C 2.404 178.395 176.094 -0.172 0.000 1.365 111 V CA 1.571 63.743 62.300 -0.214 0.000 1.044 111 V CB -0.179 31.421 31.823 -0.372 0.000 0.820 111 V HN 2.216 nan 8.190 nan 0.000 0.444 112 G N 0.010 108.772 108.800 -0.062 0.000 2.243 112 G HA2 -0.457 3.503 3.960 0.000 0.000 0.276 112 G HA3 -0.457 3.503 3.960 0.000 0.000 0.276 112 G C 0.707 175.689 174.900 0.136 0.000 0.997 112 G CA 1.444 46.571 45.100 0.045 0.000 0.693 112 G HN 0.598 nan 8.290 nan 0.000 0.529 113 Y N -0.703 119.626 120.300 0.048 0.000 2.362 113 Y HA -0.365 4.185 4.550 0.000 0.000 0.206 113 Y C 2.563 178.492 175.900 0.047 0.000 1.341 113 Y CA 2.319 60.448 58.100 0.048 0.000 0.910 113 Y CB -0.503 37.992 38.460 0.057 0.000 0.696 113 Y HN 1.228 nan 8.280 nan 0.000 0.560 114 G N -0.685 108.264 108.800 0.247 0.000 3.698 114 G HA2 -0.000 3.960 3.960 0.000 0.000 0.222 114 G HA3 -0.000 3.960 3.960 0.000 0.000 0.222 114 G C -1.414 173.534 174.900 0.080 0.000 0.908 114 G CA -0.051 45.131 45.100 0.137 0.000 1.077 114 G HN 0.456 nan 8.290 nan 0.000 0.709 115 D N 0.668 121.116 120.400 0.079 0.000 2.432 115 D HA 0.422 5.062 4.640 0.000 0.000 0.265 115 D C 1.109 177.405 176.300 -0.006 0.000 1.160 115 D CA -0.812 53.197 54.000 0.016 0.000 0.911 115 D CB 0.335 41.126 40.800 -0.015 0.000 1.052 115 D HN 0.426 nan 8.370 nan 0.000 0.508 116 M N 0.727 120.331 119.600 0.007 0.000 2.574 116 M HA 0.146 4.626 4.480 0.000 0.000 0.349 116 M C -0.703 175.560 176.300 -0.061 0.000 1.735 116 M CA 0.216 55.511 55.300 -0.009 0.000 1.178 116 M CB 0.171 32.777 32.600 0.009 0.000 2.070 116 M HN 0.362 nan 8.290 nan 0.000 0.460 117 H N 6.260 125.156 119.070 -0.290 0.000 2.369 117 H HA 0.424 4.980 4.556 0.000 0.000 0.228 117 H C -2.336 172.781 175.328 -0.353 0.000 1.548 117 H CA -2.132 53.693 56.048 -0.372 0.000 1.275 117 H CB 0.566 29.936 29.762 -0.652 0.000 1.549 117 H HN 0.535 nan 8.280 nan 0.000 0.542 118 P HA 0.104 nan 4.420 nan 0.000 0.276 118 P C 0.861 177.842 177.300 -0.532 0.000 1.585 118 P CA 0.004 62.574 63.100 -0.882 0.000 1.162 118 P CB 0.674 32.132 31.700 -0.404 0.000 1.556 119 Q N 0.717 120.234 119.800 -0.471 0.000 2.096 119 Q HA -0.092 4.248 4.340 0.000 0.000 0.208 119 Q C 0.715 176.640 176.000 -0.125 0.000 0.993 119 Q CA 1.895 57.561 55.803 -0.230 0.000 0.862 119 Q CB -0.249 28.402 28.738 -0.146 0.000 0.915 119 Q HN 0.407 nan 8.270 nan 0.000 0.416 120 T N -4.518 109.941 114.554 -0.158 0.000 2.901 120 T HA 0.412 4.762 4.350 0.000 0.000 0.293 120 T C 1.067 175.810 174.700 0.071 0.000 1.084 120 T CA -0.749 61.355 62.100 0.006 0.000 1.008 120 T CB 1.574 70.482 68.868 0.066 0.000 1.170 120 T HN -0.136 nan 8.240 nan 0.000 0.509 121 V N 0.582 120.571 119.914 0.124 0.000 2.215 121 V HA -0.189 3.931 4.120 0.000 0.000 0.246 121 V C 2.142 178.334 176.094 0.163 0.000 1.047 121 V CA 2.238 64.627 62.300 0.149 0.000 0.999 121 V CB -1.600 30.293 31.823 0.117 0.000 0.635 121 V HN 0.942 nan 8.190 nan 0.000 0.450 122 Y N 1.802 122.148 120.300 0.077 0.000 2.096 122 Y HA -0.406 4.144 4.550 0.000 0.000 0.276 122 Y C 2.367 178.337 175.900 0.117 0.000 1.209 122 Y CA 2.351 60.501 58.100 0.083 0.000 1.137 122 Y CB -0.774 37.730 38.460 0.074 0.000 0.956 122 Y HN 0.176 nan 8.280 nan 0.000 0.506 123 A N -0.417 122.493 122.820 0.149 0.000 1.908 123 A HA -0.241 4.079 4.320 0.000 0.000 0.218 123 A C 2.155 179.749 177.584 0.016 0.000 1.181 123 A CA 1.919 54.007 52.037 0.086 0.000 0.627 123 A CB -1.146 17.817 19.000 -0.062 0.000 0.818 123 A HN 0.703 nan 8.150 nan 0.000 0.445 124 H N -0.258 118.794 119.070 -0.029 0.000 2.276 124 H HA -0.028 4.528 4.556 0.000 0.000 0.301 124 H C 2.625 177.947 175.328 -0.010 0.000 1.073 124 H CA 1.503 57.550 56.048 -0.001 0.000 1.311 124 H CB -0.777 28.978 29.762 -0.010 0.000 1.379 124 H HN 0.447 nan 8.280 nan 0.000 0.494 125 A N 1.509 124.377 122.820 0.081 0.000 1.879 125 A HA -0.294 4.026 4.320 0.000 0.000 0.222 125 A C 2.561 180.122 177.584 -0.038 0.000 1.368 125 A CA 2.454 54.481 52.037 -0.017 0.000 0.707 125 A CB -1.395 17.554 19.000 -0.085 0.000 0.846 125 A HN 0.446 nan 8.150 nan 0.000 0.468 126 I N -0.337 120.111 120.570 -0.204 0.000 2.121 126 I HA -0.367 3.803 4.170 0.000 0.000 0.243 126 I C 2.594 178.746 176.117 0.059 0.000 1.047 126 I CA 2.518 63.709 61.300 -0.181 0.000 1.308 126 I CB -0.478 37.213 38.000 -0.516 0.000 1.015 126 I HN 0.407 nan 8.210 nan 0.000 0.410 127 A N -1.383 121.555 122.820 0.196 0.000 1.972 127 A HA -0.199 4.121 4.320 0.000 0.000 0.219 127 A C 2.298 179.966 177.584 0.139 0.000 1.169 127 A CA 2.400 54.611 52.037 0.290 0.000 0.635 127 A CB -1.294 17.975 19.000 0.449 0.000 0.810 127 A HN 0.563 nan 8.150 nan 0.000 0.446 128 T N -0.028 114.606 114.554 0.134 0.000 2.732 128 T HA -0.102 4.248 4.350 0.000 0.000 0.261 128 T C 1.843 176.591 174.700 0.081 0.000 1.040 128 T CA 1.352 63.508 62.100 0.094 0.000 1.145 128 T CB -0.450 68.456 68.868 0.063 0.000 0.866 128 T HN 0.312 nan 8.240 nan 0.000 0.427 129 L N 1.392 122.665 121.223 0.083 0.000 2.051 129 L HA -0.178 4.162 4.340 0.000 0.000 0.214 129 L C 2.303 179.294 176.870 0.202 0.000 1.076 129 L CA 1.978 56.893 54.840 0.125 0.000 0.758 129 L CB -0.541 41.618 42.059 0.166 0.000 0.890 129 L HN 0.327 nan 8.230 nan 0.000 0.433 130 E N -0.335 119.885 120.200 0.034 0.000 1.996 130 E HA -0.256 4.094 4.350 0.000 0.000 0.197 130 E C 2.220 178.717 176.600 -0.172 0.000 1.002 130 E CA 2.059 58.151 56.400 -0.513 0.000 0.840 130 E CB -0.342 28.776 29.700 -0.970 0.000 0.786 130 E HN 0.513 nan 8.360 nan 0.000 0.469 131 I N 0.536 121.038 120.570 -0.113 0.000 2.178 131 I HA -0.395 3.775 4.170 0.000 0.000 0.243 131 I C 2.264 178.410 176.117 0.047 0.000 1.019 131 I CA 1.882 63.160 61.300 -0.036 0.000 1.294 131 I CB -0.541 37.468 38.000 0.014 0.000 0.996 131 I HN 0.290 nan 8.210 nan 0.000 0.415 132 F N 1.179 121.104 119.950 -0.041 0.000 2.005 132 F HA -0.303 4.224 4.527 0.000 0.000 0.297 132 F C 2.340 178.130 175.800 -0.018 0.000 1.175 132 F CA 2.427 60.417 58.000 -0.017 0.000 1.192 132 F CB -0.755 38.251 39.000 0.010 0.000 0.953 132 F HN -0.198 nan 8.300 nan 0.000 0.504 133 V N 1.091 121.269 119.914 0.439 0.000 2.289 133 V HA -0.461 3.659 4.120 0.000 0.000 0.243 133 V C 2.631 178.743 176.094 0.030 0.000 1.004 133 V CA 2.503 64.951 62.300 0.246 0.000 1.049 133 V CB -1.871 30.120 31.823 0.280 0.000 0.692 133 V HN 0.746 nan 8.190 nan 0.000 0.500 134 G N -1.403 107.394 108.800 -0.005 0.000 2.728 134 G HA2 -0.447 3.513 3.960 0.000 0.000 0.224 134 G HA3 -0.447 3.513 3.960 0.000 0.000 0.224 134 G C 1.545 176.404 174.900 -0.069 0.000 1.123 134 G CA 1.908 46.986 45.100 -0.036 0.000 0.755 134 G HN 0.527 nan 8.290 nan 0.000 0.622 135 M N 0.074 119.615 119.600 -0.100 0.000 2.086 135 M HA -0.054 4.426 4.480 0.000 0.000 0.261 135 M C 2.734 178.936 176.300 -0.164 0.000 1.067 135 M CA 1.879 57.100 55.300 -0.131 0.000 1.116 135 M CB -0.137 32.373 32.600 -0.150 0.000 1.348 135 M HN 0.298 nan 8.290 nan 0.000 0.407 136 S N -0.200 115.363 115.700 -0.227 0.000 2.383 136 S HA -0.047 4.423 4.470 0.000 0.000 0.227 136 S C 1.742 176.274 174.600 -0.113 0.000 1.026 136 S CA 1.304 59.361 58.200 -0.239 0.000 0.981 136 S CB -0.489 62.498 63.200 -0.356 0.000 0.818 136 S HN 0.721 nan 8.310 nan 0.000 0.472 137 G N 1.576 110.336 108.800 -0.066 0.000 2.402 137 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 137 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 137 G C 1.344 176.214 174.900 -0.050 0.000 1.162 137 G CA 0.670 45.752 45.100 -0.030 0.000 0.777 137 G HN 0.529 nan 8.290 nan 0.000 0.539 138 I N 1.524 122.052 120.570 -0.069 0.000 2.208 138 I HA -0.243 3.927 4.170 0.000 0.000 0.245 138 I C 3.301 179.382 176.117 -0.061 0.000 1.097 138 I CA 0.934 62.188 61.300 -0.077 0.000 1.363 138 I CB -0.461 37.487 38.000 -0.085 0.000 1.051 138 I HN 0.264 nan 8.210 nan 0.000 0.413 139 A N 1.960 124.740 122.820 -0.067 0.000 1.837 139 A HA -0.227 4.093 4.320 0.000 0.000 0.216 139 A C 2.249 179.820 177.584 -0.021 0.000 1.210 139 A CA 1.831 53.835 52.037 -0.054 0.000 0.632 139 A CB -1.212 17.740 19.000 -0.079 0.000 0.843 139 A HN 0.412 nan 8.150 nan 0.000 0.448 140 L N -0.467 120.744 121.223 -0.020 0.000 2.211 140 L HA -0.244 4.096 4.340 0.000 0.000 0.216 140 L C 2.740 179.642 176.870 0.054 0.000 1.092 140 L CA 1.646 56.494 54.840 0.014 0.000 0.767 140 L CB -0.830 41.230 42.059 0.001 0.000 0.894 140 L HN 0.426 nan 8.230 nan 0.000 0.437 141 S N -0.680 115.032 115.700 0.020 0.000 2.336 141 S HA -0.112 4.358 4.470 0.000 0.000 0.216 141 S C 1.997 176.638 174.600 0.068 0.000 1.032 141 S CA 1.580 59.797 58.200 0.028 0.000 0.973 141 S CB -0.098 63.063 63.200 -0.066 0.000 0.888 141 S HN 0.439 nan 8.310 nan 0.000 0.455 142 T N 1.609 116.179 114.554 0.027 0.000 2.778 142 T HA -0.109 4.241 4.350 0.000 0.000 0.269 142 T C 1.849 176.599 174.700 0.084 0.000 1.050 142 T CA 1.346 63.470 62.100 0.040 0.000 1.137 142 T CB -0.934 67.934 68.868 0.000 0.000 0.860 142 T HN 0.511 nan 8.240 nan 0.000 0.468 143 G N 1.726 110.576 108.800 0.083 0.000 2.511 143 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 143 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 143 G C 1.455 176.465 174.900 0.184 0.000 1.218 143 G CA 0.607 45.780 45.100 0.122 0.000 0.788 143 G HN 0.458 nan 8.290 nan 0.000 0.560 144 L N 0.317 121.667 121.223 0.212 0.000 2.051 144 L HA -0.184 4.156 4.340 0.000 0.000 0.214 144 L C 3.038 180.011 176.870 0.172 0.000 1.076 144 L CA 0.800 55.788 54.840 0.247 0.000 0.758 144 L CB -0.750 41.528 42.059 0.365 0.000 0.890 144 L HN 0.118 nan 8.230 nan 0.000 0.433 145 V N -0.077 119.969 119.914 0.220 0.000 2.217 145 V HA -0.376 3.744 4.120 0.000 0.000 0.248 145 V C 2.228 178.467 176.094 0.242 0.000 1.050 145 V CA 2.429 64.891 62.300 0.271 0.000 1.007 145 V CB -0.804 31.171 31.823 0.253 0.000 0.639 145 V HN 0.336 nan 8.190 nan 0.000 0.452 146 F N 1.491 121.442 119.950 0.002 0.000 2.147 146 F HA -0.248 4.279 4.527 0.000 0.000 0.301 146 F C 2.220 178.070 175.800 0.084 0.000 1.084 146 F CA 1.349 59.304 58.000 -0.075 0.000 1.268 146 F CB -0.683 38.248 39.000 -0.114 0.000 1.009 146 F HN 0.086 nan 8.300 nan 0.000 0.486 147 A N 0.093 122.851 122.820 -0.103 0.000 2.070 147 A HA -0.158 4.162 4.320 0.000 0.000 0.220 147 A C 2.308 179.774 177.584 -0.196 0.000 1.159 147 A CA 1.562 53.517 52.037 -0.137 0.000 0.656 147 A CB -0.567 18.491 19.000 0.095 0.000 0.800 147 A HN 0.500 nan 8.150 nan 0.000 0.453 148 R N -2.275 118.154 120.500 -0.119 0.000 2.140 148 R HA 0.123 4.463 4.340 0.000 0.000 0.213 148 R C 1.654 177.846 176.300 -0.180 0.000 1.059 148 R CA 0.829 56.816 56.100 -0.188 0.000 1.000 148 R CB -0.299 29.882 30.300 -0.198 0.000 0.910 148 R HN 0.478 nan 8.270 nan 0.000 0.455 149 F N 1.383 121.145 119.950 -0.313 0.000 2.051 149 F HA -0.102 4.425 4.527 0.000 0.000 0.296 149 F C 2.523 178.093 175.800 -0.384 0.000 1.122 149 F CA 1.427 59.260 58.000 -0.279 0.000 1.201 149 F CB -0.836 38.073 39.000 -0.151 0.000 0.978 149 F HN 0.016 nan 8.300 nan 0.000 0.472 150 A N 0.281 122.845 122.820 -0.428 0.000 2.255 150 A HA -0.201 4.119 4.320 0.000 0.000 0.218 150 A C 1.147 178.605 177.584 -0.210 0.000 1.175 150 A CA 0.614 52.415 52.037 -0.394 0.000 0.682 150 A CB -1.072 17.580 19.000 -0.580 0.000 0.784 150 A HN 0.249 nan 8.150 nan 0.000 0.482 151 R N 0.887 121.260 120.500 -0.212 0.000 2.502 151 R HA 0.112 4.452 4.340 0.000 0.000 0.292 151 R C -2.193 174.021 176.300 -0.143 0.000 0.998 151 R CA -1.031 54.961 56.100 -0.181 0.000 1.056 151 R CB -0.381 29.781 30.300 -0.230 0.000 0.939 151 R HN 0.336 nan 8.270 nan 0.000 0.411 152 P HA -0.114 nan 4.420 nan 0.000 0.269 152 P C -0.271 176.971 177.300 -0.097 0.000 1.200 152 P CA 0.332 63.385 63.100 -0.078 0.000 0.779 152 P CB 0.674 32.339 31.700 -0.059 0.000 0.841 153 R N 0.260 120.712 120.500 -0.081 0.000 2.446 153 R HA 0.324 4.664 4.340 0.000 0.000 0.254 153 R C 0.720 176.970 176.300 -0.084 0.000 0.918 153 R CA -0.123 55.920 56.100 -0.096 0.000 1.069 153 R CB 0.737 30.983 30.300 -0.089 0.000 1.194 153 R HN 0.585 nan 8.270 nan 0.000 0.534 154 A N 1.206 123.987 122.820 -0.066 0.000 2.269 154 A HA 0.590 4.910 4.320 0.000 0.000 0.319 154 A C -0.759 176.786 177.584 -0.065 0.000 1.110 154 A CA -0.302 51.696 52.037 -0.065 0.000 0.847 154 A CB 1.097 20.065 19.000 -0.053 0.000 1.161 154 A HN -0.010 nan 8.150 nan 0.000 0.497 155 K N 0.412 120.769 120.400 -0.072 0.000 2.525 155 K HA 0.624 4.944 4.320 0.000 0.000 0.254 155 K C -1.979 174.573 176.600 -0.080 0.000 0.934 155 K CA -0.211 56.039 56.287 -0.061 0.000 0.802 155 K CB 1.058 33.518 32.500 -0.066 0.000 1.295 155 K HN 0.509 nan 8.250 nan 0.000 0.433 156 I N 5.319 125.857 120.570 -0.052 0.000 2.339 156 I HA 0.415 4.585 4.170 0.000 0.000 0.290 156 I C 0.025 176.050 176.117 -0.153 0.000 0.994 156 I CA -0.776 60.430 61.300 -0.156 0.000 1.191 156 I CB 1.421 39.324 38.000 -0.161 0.000 1.343 156 I HN 0.655 nan 8.210 nan 0.000 0.458 157 M N 5.258 124.706 119.600 -0.253 0.000 2.209 157 M HA 0.643 5.123 4.480 0.000 0.000 0.355 157 M C -1.684 174.538 176.300 -0.130 0.000 1.171 157 M CA 0.036 55.278 55.300 -0.096 0.000 1.069 157 M CB 1.093 33.633 32.600 -0.100 0.000 1.622 157 M HN 0.177 nan 8.290 nan 0.000 0.459 158 F N 1.533 121.424 119.950 -0.098 0.000 2.538 158 F HA 0.722 5.249 4.527 0.000 0.000 0.325 158 F C 0.369 176.114 175.800 -0.092 0.000 1.066 158 F CA -1.421 56.536 58.000 -0.072 0.000 0.946 158 F CB 1.698 40.515 39.000 -0.305 0.000 1.199 158 F HN 0.835 nan 8.300 nan 0.000 0.473 159 A N 1.487 124.353 122.820 0.077 0.000 2.526 159 A HA 0.405 4.725 4.320 0.000 0.000 0.267 159 A C 1.755 179.418 177.584 0.131 0.000 1.095 159 A CA 0.401 52.353 52.037 -0.142 0.000 0.775 159 A CB -0.538 18.383 19.000 -0.132 0.000 1.036 159 A HN 1.093 nan 8.150 nan 0.000 0.510 160 R N 2.109 122.579 120.500 -0.049 0.000 2.267 160 R HA -0.181 4.159 4.340 0.000 0.000 0.259 160 R C 0.418 176.556 176.300 -0.270 0.000 1.192 160 R CA 2.412 58.415 56.100 -0.161 0.000 1.013 160 R CB -1.359 28.695 30.300 -0.411 0.000 0.877 160 R HN 0.975 nan 8.270 nan 0.000 0.474 161 H N -2.702 116.445 119.070 0.129 0.000 2.679 161 H HA 0.666 5.222 4.556 0.000 0.000 0.360 161 H C 0.197 175.352 175.328 -0.290 0.000 1.105 161 H CA -0.409 55.605 56.048 -0.057 0.000 1.196 161 H CB 2.090 31.774 29.762 -0.129 0.000 1.636 161 H HN 0.459 nan 8.280 nan 0.000 0.531 162 A N 2.250 124.794 122.820 -0.460 0.000 2.275 162 A HA 0.729 5.049 4.320 0.000 0.000 0.282 162 A C -0.327 176.967 177.584 -0.483 0.000 1.275 162 A CA -0.059 51.582 52.037 -0.661 0.000 0.842 162 A CB 0.150 18.634 19.000 -0.861 0.000 1.280 162 A HN 0.755 nan 8.150 nan 0.000 0.508 163 I N -4.626 115.656 120.570 -0.481 0.000 2.800 163 I HA 0.570 4.740 4.170 0.000 0.000 0.294 163 I C -1.573 174.267 176.117 -0.461 0.000 1.538 163 I CA -0.544 60.463 61.300 -0.487 0.000 1.010 163 I CB 1.728 39.450 38.000 -0.464 0.000 1.381 163 I HN 0.346 nan 8.210 nan 0.000 0.462 164 V N 5.355 124.955 119.914 -0.524 0.000 2.443 164 V HA 0.766 4.886 4.120 0.000 0.000 0.293 164 V C -0.161 175.794 176.094 -0.231 0.000 1.021 164 V CA -0.358 61.669 62.300 -0.455 0.000 0.848 164 V CB 1.403 32.725 31.823 -0.835 0.000 0.998 164 V HN 1.019 nan 8.190 nan 0.000 0.424 165 R N 5.671 126.104 120.500 -0.111 0.000 2.905 165 R HA 0.734 5.074 4.340 0.000 0.000 0.260 165 R C -3.131 173.208 176.300 0.065 0.000 1.086 165 R CA -2.050 54.047 56.100 -0.005 0.000 0.978 165 R CB 2.811 33.150 30.300 0.065 0.000 1.215 165 R HN 0.389 nan 8.270 nan 0.000 0.480 166 P HA 0.281 nan 4.420 nan 0.000 0.285 166 P C -1.686 175.746 177.300 0.220 0.000 1.259 166 P CA -0.186 63.002 63.100 0.146 0.000 0.794 166 P CB 0.528 32.311 31.700 0.138 0.000 0.940 167 F N 2.743 122.709 119.950 0.026 0.000 2.574 167 F HA 0.340 4.867 4.527 0.000 0.000 0.313 167 F C 0.920 176.734 175.800 0.024 0.000 1.130 167 F CA -0.610 57.405 58.000 0.025 0.000 0.936 167 F CB 1.349 40.360 39.000 0.019 0.000 1.219 167 F HN 0.439 nan 8.300 nan 0.000 0.445 168 N N 3.218 121.504 118.700 -0.690 0.000 2.628 168 N HA -0.282 4.458 4.740 0.000 0.000 0.247 168 N C 0.486 175.916 175.510 -0.133 0.000 1.157 168 N CA 1.325 54.115 53.050 -0.434 0.000 0.729 168 N CB -0.625 37.604 38.487 -0.429 0.000 1.083 168 N HN 1.256 nan 8.380 nan 0.000 0.554 169 G N -1.994 106.768 108.800 -0.064 0.000 1.937 169 G HA2 0.137 4.097 3.960 0.000 0.000 0.075 169 G HA3 0.137 4.097 3.960 0.000 0.000 0.075 169 G C 0.014 174.939 174.900 0.041 0.000 2.264 169 G CA 0.591 45.690 45.100 -0.002 0.000 1.288 169 G HN 0.668 nan 8.290 nan 0.000 0.396 170 R N -0.140 120.399 120.500 0.065 0.000 2.571 170 R HA 0.860 5.200 4.340 0.000 0.000 0.259 170 R C 0.446 176.803 176.300 0.094 0.000 1.226 170 R CA 0.474 56.622 56.100 0.080 0.000 1.157 170 R CB -0.264 30.083 30.300 0.078 0.000 1.220 170 R HN 0.971 nan 8.270 nan 0.000 0.605 171 M N 1.866 121.516 119.600 0.084 0.000 2.185 171 M HA 0.349 4.829 4.480 0.000 0.000 0.357 171 M C -0.156 176.158 176.300 0.024 0.000 1.260 171 M CA 0.285 55.627 55.300 0.069 0.000 1.124 171 M CB 1.320 33.967 32.600 0.080 0.000 1.600 171 M HN 0.916 nan 8.290 nan 0.000 0.467 172 T N 3.534 118.090 114.554 0.003 0.000 2.909 172 T HA 0.656 5.006 4.350 0.000 0.000 0.299 172 T C -1.013 173.619 174.700 -0.112 0.000 1.073 172 T CA -1.101 60.952 62.100 -0.078 0.000 0.999 172 T CB 1.168 70.009 68.868 -0.045 0.000 1.098 172 T HN 0.665 nan 8.240 nan 0.000 0.477 173 L N 2.190 123.334 121.223 -0.132 0.000 2.454 173 L HA 0.836 5.176 4.340 0.000 0.000 0.256 173 L C -0.706 176.081 176.870 -0.139 0.000 1.136 173 L CA -0.700 54.046 54.840 -0.157 0.000 0.804 173 L CB 0.617 42.631 42.059 -0.074 0.000 1.181 173 L HN 0.906 nan 8.230 nan 0.000 0.469 174 M N 3.496 122.989 119.600 -0.179 0.000 2.365 174 M HA 0.500 4.980 4.480 0.000 0.000 0.288 174 M C -1.553 174.653 176.300 -0.158 0.000 1.152 174 M CA -0.702 54.520 55.300 -0.129 0.000 0.948 174 M CB 2.092 34.671 32.600 -0.035 0.000 1.729 174 M HN 0.420 nan 8.290 nan 0.000 0.487 175 V N 0.362 120.148 119.914 -0.215 0.000 2.925 175 V HA 0.865 4.985 4.120 0.000 0.000 0.311 175 V C -0.983 174.930 176.094 -0.302 0.000 1.104 175 V CA -0.812 61.310 62.300 -0.296 0.000 0.954 175 V CB 2.345 33.913 31.823 -0.424 0.000 1.022 175 V HN 1.017 nan 8.190 nan 0.000 0.427 176 R N 2.839 123.127 120.500 -0.352 0.000 2.514 176 R HA 0.900 5.240 4.340 0.000 0.000 0.296 176 R C -1.164 175.100 176.300 -0.061 0.000 1.012 176 R CA 0.116 56.002 56.100 -0.357 0.000 0.897 176 R CB 1.796 31.656 30.300 -0.733 0.000 1.184 176 R HN 1.360 nan 8.270 nan 0.000 0.440 177 A N 2.516 125.296 122.820 -0.068 0.000 2.387 177 A HA 0.980 5.300 4.320 0.000 0.000 0.298 177 A C -1.261 176.250 177.584 -0.122 0.000 1.165 177 A CA -0.247 51.729 52.037 -0.101 0.000 0.814 177 A CB 1.919 20.499 19.000 -0.700 0.000 1.357 177 A HN 1.103 nan 8.150 nan 0.000 0.443 178 A N 0.172 122.804 122.820 -0.312 0.000 2.608 178 A HA 0.625 4.945 4.320 0.000 0.000 0.292 178 A C -0.318 177.036 177.584 -0.383 0.000 1.066 178 A CA -0.568 51.259 52.037 -0.351 0.000 0.676 178 A CB 0.310 19.009 19.000 -0.502 0.000 1.277 178 A HN 0.941 nan 8.150 nan 0.000 0.413 179 N N -0.493 118.039 118.700 -0.279 0.000 2.178 179 N HA 0.328 5.068 4.740 0.000 0.000 0.222 179 N C 0.685 176.027 175.510 -0.280 0.000 1.350 179 N CA 1.731 54.646 53.050 -0.226 0.000 0.874 179 N CB 0.214 38.607 38.487 -0.158 0.000 1.086 179 N HN 1.344 nan 8.380 nan 0.000 0.452 180 A N -0.842 121.860 122.820 -0.197 0.000 2.449 180 A HA 0.318 4.638 4.320 0.000 0.000 0.238 180 A C 0.477 177.989 177.584 -0.120 0.000 1.009 180 A CA -0.284 51.639 52.037 -0.190 0.000 1.136 180 A CB 0.089 18.972 19.000 -0.196 0.000 1.152 180 A HN 0.733 nan 8.150 nan 0.000 0.469 181 R N -0.912 119.532 120.500 -0.094 0.000 4.290 181 R HA 0.094 4.434 4.340 0.000 0.000 0.036 181 R C -0.713 175.553 176.300 -0.057 0.000 0.800 181 R CA -0.043 56.015 56.100 -0.069 0.000 2.409 181 R CB 0.063 30.318 30.300 -0.076 0.000 1.201 181 R HN 0.325 nan 8.270 nan 0.000 0.471 182 Q N 3.297 123.061 119.800 -0.060 0.000 2.454 182 Q HA 0.275 4.615 4.340 0.000 0.000 0.255 182 Q C -1.040 174.926 176.000 -0.056 0.000 1.034 182 Q CA -0.818 54.956 55.803 -0.049 0.000 0.736 182 Q CB 1.460 30.174 28.738 -0.041 0.000 1.210 182 Q HN 0.215 nan 8.270 nan 0.000 0.500 183 N N 1.033 119.695 118.700 -0.063 0.000 2.081 183 N HA -0.115 4.625 4.740 0.000 0.000 0.206 183 N C 0.458 175.928 175.510 -0.066 0.000 1.364 183 N CA 0.541 53.544 53.050 -0.079 0.000 0.867 183 N CB 0.083 38.509 38.487 -0.101 0.000 1.019 183 N HN 0.371 nan 8.380 nan 0.000 0.430 184 V N -5.809 114.059 119.914 -0.078 0.000 6.316 184 V HA 0.639 4.759 4.120 0.000 0.000 0.299 184 V C -0.179 175.878 176.094 -0.062 0.000 1.651 184 V CA -0.400 61.868 62.300 -0.052 0.000 0.664 184 V CB 0.875 32.678 31.823 -0.033 0.000 1.471 184 V HN 0.973 nan 8.190 nan 0.000 0.398 185 I N 0.791 121.332 120.570 -0.049 0.000 2.431 185 I HA 0.477 4.647 4.170 0.000 0.000 0.209 185 I C -0.806 175.299 176.117 -0.020 0.000 1.378 185 I CA 0.644 61.915 61.300 -0.047 0.000 1.537 185 I CB -0.320 37.689 38.000 0.014 0.000 2.033 185 I HN 1.336 nan 8.210 nan 0.000 0.335 186 A N 6.417 129.228 122.820 -0.016 0.000 2.312 186 A HA 0.951 5.271 4.320 0.000 0.000 0.310 186 A C -0.279 177.358 177.584 0.088 0.000 1.139 186 A CA -0.443 51.630 52.037 0.060 0.000 0.886 186 A CB 1.241 20.319 19.000 0.130 0.000 1.350 186 A HN 0.602 nan 8.150 nan 0.000 0.479 187 E N -0.334 119.975 120.200 0.181 0.000 2.222 187 E HA 0.674 5.024 4.350 0.000 0.000 0.267 187 E C -0.994 175.799 176.600 0.322 0.000 0.884 187 E CA -0.864 55.685 56.400 0.248 0.000 0.764 187 E CB 2.024 31.816 29.700 0.154 0.000 1.169 187 E HN 0.826 nan 8.360 nan 0.000 0.413 188 A N 3.599 126.669 122.820 0.415 0.000 2.356 188 A HA 0.574 4.894 4.320 0.000 0.000 0.310 188 A C -0.552 177.130 177.584 0.163 0.000 1.075 188 A CA -0.838 51.344 52.037 0.242 0.000 0.746 188 A CB 1.208 20.269 19.000 0.102 0.000 1.221 188 A HN 0.621 nan 8.150 nan 0.000 0.443 189 R N 0.531 121.091 120.500 0.100 0.000 2.536 189 R HA 0.733 5.073 4.340 0.000 0.000 0.279 189 R C -0.443 175.882 176.300 0.043 0.000 1.001 189 R CA -0.346 55.792 56.100 0.064 0.000 1.027 189 R CB 1.996 32.326 30.300 0.050 0.000 1.096 189 R HN 0.842 nan 8.270 nan 0.000 0.502 190 A N 3.032 125.858 122.820 0.010 0.000 2.411 190 A HA 0.383 4.703 4.320 0.000 0.000 0.285 190 A C -0.978 176.580 177.584 -0.044 0.000 1.129 190 A CA -0.957 51.073 52.037 -0.012 0.000 0.736 190 A CB 0.931 19.909 19.000 -0.037 0.000 1.186 190 A HN 0.473 nan 8.150 nan 0.000 0.445 191 K N 1.313 121.707 120.400 -0.010 0.000 2.139 191 K HA 0.804 5.124 4.320 0.000 0.000 0.243 191 K C -0.649 175.948 176.600 -0.004 0.000 0.983 191 K CA -0.738 55.547 56.287 -0.003 0.000 0.890 191 K CB 1.807 34.318 32.500 0.018 0.000 1.090 191 K HN 0.766 nan 8.250 nan 0.000 0.445 192 M N 0.321 119.923 119.600 0.003 0.000 2.326 192 M HA 0.402 4.882 4.480 0.000 0.000 0.292 192 M C -1.624 174.691 176.300 0.024 0.000 1.081 192 M CA -0.194 55.115 55.300 0.015 0.000 0.919 192 M CB 2.187 34.791 32.600 0.008 0.000 1.634 192 M HN 0.513 nan 8.290 nan 0.000 0.451 193 R N 4.467 124.983 120.500 0.026 0.000 2.437 193 R HA 0.889 5.229 4.340 0.000 0.000 0.310 193 R C -0.871 175.446 176.300 0.028 0.000 0.955 193 R CA -0.619 55.494 56.100 0.022 0.000 0.851 193 R CB 1.320 31.626 30.300 0.010 0.000 1.161 193 R HN 0.914 nan 8.270 nan 0.000 0.446 194 L N -0.309 120.928 121.223 0.024 0.000 2.311 194 L HA 0.872 5.212 4.340 0.000 0.000 0.245 194 L C 0.380 177.256 176.870 0.010 0.000 1.181 194 L CA -1.298 53.553 54.840 0.019 0.000 1.167 194 L CB 0.111 42.187 42.059 0.028 0.000 1.646 194 L HN 0.661 nan 8.230 nan 0.000 0.491 207 M N 0.766 120.372 119.600 0.010 0.000 2.101 207 M HA 0.645 5.125 4.480 0.000 0.000 0.340 207 M C -0.280 176.031 176.300 0.018 0.000 1.057 207 M CA -0.531 54.777 55.300 0.014 0.000 0.984 207 M CB 1.117 33.727 32.600 0.017 0.000 1.560 207 M HN 0.650 nan 8.290 nan 0.000 0.435 208 K N 4.961 125.371 120.400 0.017 0.000 2.183 208 K HA 0.388 4.708 4.320 0.000 0.000 0.272 208 K C -0.517 176.106 176.600 0.038 0.000 1.113 208 K CA -0.317 55.983 56.287 0.022 0.000 0.949 208 K CB 0.366 32.874 32.500 0.014 0.000 1.365 208 K HN 0.683 nan 8.250 nan 0.000 0.420 209 I N 2.602 123.199 120.570 0.045 0.000 2.556 209 I HA -0.048 4.122 4.170 0.000 0.000 0.284 209 I C 0.752 176.920 176.117 0.084 0.000 1.114 209 I CA -0.232 61.108 61.300 0.066 0.000 1.418 209 I CB 0.229 38.264 38.000 0.058 0.000 1.394 209 I HN 0.539 nan 8.210 nan 0.000 0.552 210 H N 5.672 124.739 119.070 -0.005 0.000 3.291 210 H HA 0.050 4.606 4.556 0.000 0.000 0.256 210 H C -0.334 174.979 175.328 -0.024 0.000 1.315 210 H CA -0.033 56.006 56.048 -0.014 0.000 1.521 210 H CB -0.260 29.498 29.762 -0.007 0.000 1.621 210 H HN 0.420 nan 8.280 nan 0.000 0.498 211 D N 4.346 124.611 120.400 -0.225 0.000 2.277 211 D HA -0.049 4.591 4.640 0.000 0.000 0.249 211 D C 0.597 176.623 176.300 -0.457 0.000 1.134 211 D CA -0.685 53.118 54.000 -0.328 0.000 0.863 211 D CB 0.761 41.363 40.800 -0.331 0.000 1.143 211 D HN 0.567 nan 8.370 nan 0.000 0.458 212 L N 3.637 124.630 121.223 -0.383 0.000 7.177 212 L HA -0.191 4.149 4.340 0.000 0.000 0.277 212 L C 0.051 176.863 176.870 -0.098 0.000 1.684 212 L CA 0.926 55.643 54.840 -0.205 0.000 0.613 212 L CB -1.471 40.612 42.059 0.040 0.000 1.394 212 L HN 0.519 nan 8.230 nan 0.000 0.280 213 K N -0.100 120.202 120.400 -0.163 0.000 6.121 213 K HA -0.232 4.088 4.320 0.000 0.000 0.674 213 K C 0.337 176.937 176.600 0.000 0.000 2.018 213 K CA 0.236 56.510 56.287 -0.022 0.000 1.539 213 K CB -0.319 32.261 32.500 0.133 0.000 1.825 213 K HN 0.126 nan 8.250 nan 0.000 0.297 214 L N 3.671 124.859 121.223 -0.059 0.000 4.052 214 L HA -0.089 4.251 4.340 0.000 0.000 0.269 214 L C 1.369 178.212 176.870 -0.045 0.000 1.360 214 L CA 1.293 56.098 54.840 -0.058 0.000 1.006 214 L CB -0.610 41.408 42.059 -0.068 0.000 1.461 214 L HN 0.622 nan 8.230 nan 0.000 0.407 215 V N -5.897 114.061 119.914 0.072 0.000 3.356 215 V HA 0.252 4.372 4.120 0.000 0.000 0.274 215 V C 2.243 178.428 176.094 0.151 0.000 1.631 215 V CA 0.431 62.848 62.300 0.196 0.000 1.025 215 V CB -0.108 31.925 31.823 0.350 0.000 0.840 215 V HN 0.171 nan 8.190 nan 0.000 0.419 216 R N 1.765 122.349 120.500 0.140 0.000 2.338 216 R HA -0.350 3.990 4.340 0.000 0.000 0.272 216 R C 1.469 177.771 176.300 0.004 0.000 1.180 216 R CA 3.105 59.274 56.100 0.115 0.000 1.020 216 R CB -2.485 27.930 30.300 0.191 0.000 0.885 216 R HN 0.900 nan 8.270 nan 0.000 0.488 217 N N -1.755 116.953 118.700 0.014 0.000 2.368 217 N HA 0.072 4.812 4.740 0.000 0.000 0.178 217 N C 0.368 175.837 175.510 -0.067 0.000 1.021 217 N CA 0.583 53.628 53.050 -0.008 0.000 0.875 217 N CB 0.478 38.987 38.487 0.036 0.000 1.020 217 N HN 0.593 nan 8.380 nan 0.000 0.433 218 E N -0.314 119.876 120.200 -0.016 0.000 2.281 218 E HA 0.176 4.526 4.350 0.000 0.000 0.266 218 E C -0.431 176.234 176.600 0.107 0.000 0.893 218 E CA -0.379 56.005 56.400 -0.027 0.000 0.798 218 E CB 0.576 30.298 29.700 0.037 0.000 1.245 218 E HN 0.151 nan 8.360 nan 0.000 0.410 219 H N 2.475 121.653 119.070 0.180 0.000 2.495 219 H HA 0.134 4.690 4.556 0.000 0.000 0.287 219 H C -1.826 173.669 175.328 0.279 0.000 1.033 219 H CA 0.255 56.437 56.048 0.222 0.000 1.307 219 H CB -0.425 29.420 29.762 0.140 0.000 1.401 219 H HN 0.377 nan 8.280 nan 0.000 0.555 220 P HA 0.413 nan 4.420 nan 0.000 0.327 220 P C -0.432 176.466 177.300 -0.669 0.000 1.165 220 P CA -0.588 62.447 63.100 -0.109 0.000 0.749 220 P CB 2.467 34.145 31.700 -0.036 0.000 1.763 221 I N -3.356 116.908 120.570 -0.509 0.000 1.597 221 I HA 0.111 4.281 4.170 0.000 0.000 0.313 221 I C -1.616 174.352 176.117 -0.249 0.000 3.135 221 I CA -0.637 60.335 61.300 -0.547 0.000 1.035 221 I CB 0.252 37.517 38.000 -1.226 0.000 2.496 221 I HN 0.175 nan 8.210 nan 0.000 0.694 222 F N 5.890 125.652 119.950 -0.313 0.000 2.732 222 F HA 0.501 5.028 4.527 0.000 0.000 0.312 222 F C -0.236 175.465 175.800 -0.165 0.000 1.240 222 F CA -0.582 57.305 58.000 -0.187 0.000 1.211 222 F CB 0.091 39.011 39.000 -0.133 0.000 1.331 222 F HN 0.325 nan 8.300 nan 0.000 0.537 223 L N 3.600 124.614 121.223 -0.348 0.000 2.806 223 L HA -0.031 4.309 4.340 0.000 0.000 0.282 223 L C -0.724 175.926 176.870 -0.367 0.000 1.166 223 L CA 1.037 55.700 54.840 -0.295 0.000 0.969 223 L CB -0.135 41.841 42.059 -0.139 0.000 1.304 223 L HN 0.662 nan 8.230 nan 0.000 0.474 224 L N 5.950 126.992 121.223 -0.301 0.000 2.305 224 L HA 0.291 4.631 4.340 0.000 0.000 0.269 224 L C -0.127 176.671 176.870 -0.120 0.000 1.347 224 L CA 0.052 54.749 54.840 -0.237 0.000 0.660 224 L CB 0.486 42.322 42.059 -0.371 0.000 0.899 224 L HN 0.812 nan 8.230 nan 0.000 0.538 225 G N 0.030 108.799 108.800 -0.051 0.000 2.992 225 G HA2 -0.029 3.931 3.960 0.000 0.000 0.677 225 G HA3 -0.029 3.931 3.960 0.000 0.000 0.677 225 G C -1.723 173.242 174.900 0.107 0.000 1.191 225 G CA -0.792 44.325 45.100 0.028 0.000 1.178 225 G HN 0.198 nan 8.290 nan 0.000 0.506 226 W N 3.666 124.912 121.300 -0.089 0.000 2.656 226 W HA 0.716 5.376 4.660 0.000 0.000 0.327 226 W C -0.926 175.548 176.519 -0.075 0.000 1.041 226 W CA -1.917 55.385 57.345 -0.073 0.000 1.229 226 W CB 1.677 31.089 29.460 -0.079 0.000 1.397 226 W HN 0.325 nan 8.180 nan 0.000 0.479 227 N N 6.193 125.141 118.700 0.414 0.000 2.976 227 N HA 0.205 4.945 4.740 0.000 0.000 0.255 227 N C -0.602 174.838 175.510 -0.118 0.000 1.312 227 N CA -0.188 52.861 53.050 -0.001 0.000 0.897 227 N CB 0.372 38.870 38.487 0.018 0.000 1.184 227 N HN 0.385 nan 8.380 nan 0.000 0.497 228 M N 2.864 122.163 119.600 -0.501 0.000 2.268 228 M HA 0.148 4.628 4.480 0.000 0.000 0.349 228 M C 0.272 176.449 176.300 -0.204 0.000 1.485 228 M CA 0.685 55.710 55.300 -0.458 0.000 1.094 228 M CB 0.229 32.422 32.600 -0.679 0.000 1.843 228 M HN 0.332 nan 8.290 nan 0.000 0.460 229 M N 1.976 121.523 119.600 -0.088 0.000 2.622 229 M HA 0.611 5.091 4.480 0.000 0.000 0.276 229 M C -1.160 175.165 176.300 0.042 0.000 1.265 229 M CA -0.958 54.302 55.300 -0.067 0.000 0.850 229 M CB 2.589 35.093 32.600 -0.159 0.000 1.720 229 M HN 0.625 nan 8.290 nan 0.000 0.465 230 H N 0.400 119.417 119.070 -0.088 0.000 2.947 230 H HA 0.511 5.067 4.556 0.000 0.000 0.354 230 H C -2.134 173.184 175.328 -0.017 0.000 1.085 230 H CA -0.636 55.387 56.048 -0.041 0.000 1.253 230 H CB 1.933 31.675 29.762 -0.034 0.000 1.757 230 H HN 0.718 nan 8.280 nan 0.000 0.523 231 V N 6.128 125.837 119.914 -0.341 0.000 2.673 231 V HA -0.026 4.094 4.120 0.000 0.000 0.303 231 V C 1.549 177.285 176.094 -0.596 0.000 1.046 231 V CA 0.278 62.386 62.300 -0.320 0.000 1.126 231 V CB 0.625 32.388 31.823 -0.100 0.000 0.934 231 V HN 0.692 nan 8.190 nan 0.000 0.487 232 I N 3.727 124.119 120.570 -0.296 0.000 3.864 232 I HA 0.104 4.274 4.170 0.000 0.000 0.326 232 I C 0.642 176.828 176.117 0.116 0.000 1.444 232 I CA -0.361 60.862 61.300 -0.128 0.000 1.195 232 I CB -0.460 37.540 38.000 -0.000 0.000 1.124 232 I HN 0.747 nan 8.210 nan 0.000 0.407 233 D N 1.425 121.852 120.400 0.045 0.000 2.312 233 D HA -0.005 4.635 4.640 0.000 0.000 0.244 233 D C 1.516 177.750 176.300 -0.109 0.000 1.328 233 D CA 0.566 54.598 54.000 0.055 0.000 0.965 233 D CB 0.425 41.224 40.800 -0.002 0.000 1.140 233 D HN 0.189 nan 8.370 nan 0.000 0.523 234 E N 0.141 120.086 120.200 -0.424 0.000 2.055 234 E HA -0.323 4.027 4.350 0.000 0.000 0.209 234 E C 1.986 178.379 176.600 -0.345 0.000 1.036 234 E CA 3.578 59.523 56.400 -0.759 0.000 0.849 234 E CB -1.688 27.703 29.700 -0.515 0.000 0.767 234 E HN 0.646 nan 8.360 nan 0.000 0.461 235 S N 0.090 115.692 115.700 -0.164 0.000 2.414 235 S HA -0.198 4.272 4.470 0.000 0.000 0.241 235 S C 1.684 176.287 174.600 0.004 0.000 1.079 235 S CA 1.355 59.522 58.200 -0.054 0.000 1.087 235 S CB -0.932 62.264 63.200 -0.006 0.000 0.927 235 S HN 0.771 nan 8.310 nan 0.000 0.456 236 S N 2.508 118.237 115.700 0.049 0.000 2.564 236 S HA 0.314 4.784 4.470 0.000 0.000 0.278 236 S C -1.927 172.772 174.600 0.166 0.000 1.333 236 S CA -1.325 56.976 58.200 0.169 0.000 1.048 236 S CB 0.926 64.299 63.200 0.288 0.000 0.900 236 S HN 0.172 nan 8.310 nan 0.000 0.505 237 P HA 0.166 nan 4.420 nan 0.000 0.241 237 P C 0.499 177.910 177.300 0.185 0.000 1.191 237 P CA 0.454 63.643 63.100 0.148 0.000 0.771 237 P CB 0.169 31.928 31.700 0.099 0.000 0.929 238 L N -1.647 119.714 121.223 0.230 0.000 2.728 238 L HA 0.211 4.551 4.340 0.000 0.000 0.235 238 L C 0.725 177.749 176.870 0.257 0.000 1.197 238 L CA -0.631 54.342 54.840 0.223 0.000 0.992 238 L CB -0.352 41.844 42.059 0.228 0.000 1.263 238 L HN -0.000 nan 8.230 nan 0.000 0.484 239 F N 0.912 120.918 119.950 0.093 0.000 2.444 239 F HA 0.187 4.714 4.527 0.000 0.000 0.297 239 F C 1.659 177.501 175.800 0.069 0.000 1.295 239 F CA 0.093 58.136 58.000 0.071 0.000 1.286 239 F CB 0.283 39.315 39.000 0.055 0.000 1.298 239 F HN 0.089 nan 8.300 nan 0.000 0.531 240 G N 3.121 111.444 108.800 -0.794 0.000 2.422 240 G HA2 -0.128 3.832 3.960 0.000 0.000 0.309 240 G HA3 -0.128 3.832 3.960 0.000 0.000 0.309 240 G C -0.388 174.419 174.900 -0.155 0.000 0.368 240 G CA 0.854 45.650 45.100 -0.507 0.000 1.095 240 G HN 0.770 nan 8.290 nan 0.000 0.437 241 E N 0.511 120.662 120.200 -0.080 0.000 2.290 241 E HA 0.568 4.918 4.350 0.000 0.000 0.274 241 E C 0.187 176.769 176.600 -0.030 0.000 0.889 241 E CA -0.727 55.672 56.400 -0.002 0.000 0.760 241 E CB 1.509 31.261 29.700 0.087 0.000 1.206 241 E HN 0.355 nan 8.360 nan 0.000 0.419 242 T N 0.595 115.105 114.554 -0.074 0.000 2.950 242 T HA 0.441 4.791 4.350 0.000 0.000 0.288 242 T C -2.082 172.568 174.700 -0.082 0.000 1.035 242 T CA -2.034 59.948 62.100 -0.195 0.000 1.028 242 T CB 1.521 70.266 68.868 -0.205 0.000 1.109 242 T HN 0.173 nan 8.240 nan 0.000 0.514 243 P HA -0.018 nan 4.420 nan 0.000 0.220 243 P C 1.538 178.892 177.300 0.089 0.000 1.144 243 P CA 1.817 64.972 63.100 0.091 0.000 0.800 243 P CB -0.130 31.529 31.700 -0.068 0.000 0.772 244 E N -0.727 119.463 120.200 -0.017 0.000 2.170 244 E HA -0.063 4.287 4.350 0.000 0.000 0.191 244 E C 2.133 178.716 176.600 -0.029 0.000 0.981 244 E CA 1.176 57.565 56.400 -0.018 0.000 0.830 244 E CB -1.282 28.392 29.700 -0.043 0.000 0.775 244 E HN 0.138 nan 8.360 nan 0.000 0.470 245 S N -0.265 115.420 115.700 -0.025 0.000 2.348 245 S HA -0.072 4.398 4.470 0.000 0.000 0.221 245 S C 2.119 176.709 174.600 -0.017 0.000 1.033 245 S CA 1.267 59.456 58.200 -0.019 0.000 1.010 245 S CB -0.416 62.778 63.200 -0.010 0.000 0.891 245 S HN 0.512 nan 8.310 nan 0.000 0.442 246 L N 1.413 122.649 121.223 0.022 0.000 1.932 246 L HA -0.152 4.188 4.340 0.000 0.000 0.217 246 L C 2.891 179.642 176.870 -0.198 0.000 1.077 246 L CA 1.414 56.255 54.840 0.002 0.000 0.765 246 L CB -1.192 40.952 42.059 0.142 0.000 0.888 246 L HN 0.426 nan 8.230 nan 0.000 0.433 247 A N 0.821 123.395 122.820 -0.410 0.000 1.968 247 A HA -0.384 3.936 4.320 0.000 0.000 0.227 247 A C 2.127 179.452 177.584 -0.432 0.000 1.381 247 A CA 2.912 54.422 52.037 -0.878 0.000 0.697 247 A CB -1.114 17.708 19.000 -0.296 0.000 0.836 247 A HN 0.756 nan 8.150 nan 0.000 0.497 248 E N -1.273 118.804 120.200 -0.205 0.000 2.216 248 E HA 0.136 4.486 4.350 0.000 0.000 0.192 248 E C 1.522 178.065 176.600 -0.095 0.000 0.988 248 E CA 0.846 57.176 56.400 -0.116 0.000 0.834 248 E CB -0.524 29.136 29.700 -0.067 0.000 0.772 248 E HN 0.444 nan 8.360 nan 0.000 0.479 249 G N 0.922 109.663 108.800 -0.097 0.000 3.383 249 G HA2 -0.018 3.942 3.960 0.000 0.000 0.251 249 G HA3 -0.018 3.942 3.960 0.000 0.000 0.251 249 G C 0.517 175.386 174.900 -0.051 0.000 1.203 249 G CA -0.099 44.968 45.100 -0.054 0.000 0.852 249 G HN 0.237 nan 8.290 nan 0.000 0.531 250 R N -1.351 119.097 120.500 -0.087 0.000 3.913 250 R HA -0.236 4.104 4.340 0.000 0.000 0.308 250 R C 1.030 177.333 176.300 0.005 0.000 1.225 250 R CA 0.249 56.325 56.100 -0.041 0.000 0.869 250 R CB -1.873 28.420 30.300 -0.011 0.000 1.266 250 R HN 0.678 nan 8.270 nan 0.000 0.534 251 A N 0.723 123.537 122.820 -0.010 0.000 2.615 251 A HA 0.084 4.404 4.320 0.000 0.000 0.240 251 A C 0.450 178.097 177.584 0.105 0.000 1.003 251 A CA 1.170 53.239 52.037 0.053 0.000 0.778 251 A CB 0.071 19.116 19.000 0.074 0.000 0.907 251 A HN 0.422 nan 8.150 nan 0.000 0.507 252 M N 1.811 121.458 119.600 0.077 0.000 2.386 252 M HA 0.391 4.871 4.480 0.000 0.000 0.293 252 M C -1.235 175.110 176.300 0.076 0.000 1.120 252 M CA -0.639 54.706 55.300 0.073 0.000 0.909 252 M CB 2.132 34.745 32.600 0.022 0.000 1.661 252 M HN 0.621 nan 8.290 nan 0.000 0.452 253 L N 4.230 125.532 121.223 0.131 0.000 2.265 253 L HA 0.608 4.948 4.340 0.000 0.000 0.289 253 L C -1.622 175.342 176.870 0.156 0.000 1.033 253 L CA -0.028 54.926 54.840 0.190 0.000 0.814 253 L CB 0.799 43.051 42.059 0.321 0.000 1.203 253 L HN 0.612 nan 8.230 nan 0.000 0.423 254 L N 5.615 126.876 121.223 0.063 0.000 2.341 254 L HA 0.695 5.035 4.340 0.000 0.000 0.278 254 L C -0.782 176.085 176.870 -0.005 0.000 1.005 254 L CA -0.619 54.188 54.840 -0.056 0.000 0.818 254 L CB 2.037 44.054 42.059 -0.071 0.000 1.259 254 L HN 0.336 nan 8.230 nan 0.000 0.418 255 V N 4.882 124.747 119.914 -0.082 0.000 2.876 255 V HA 0.639 4.759 4.120 0.000 0.000 0.312 255 V C -0.700 175.378 176.094 -0.027 0.000 1.085 255 V CA -0.538 61.777 62.300 0.026 0.000 0.945 255 V CB 2.389 34.364 31.823 0.253 0.000 1.017 255 V HN 0.740 nan 8.190 nan 0.000 0.428 256 M N 6.497 126.136 119.600 0.066 0.000 2.255 256 M HA 0.569 5.049 4.480 0.000 0.000 0.275 256 M C -2.312 174.074 176.300 0.143 0.000 1.050 256 M CA -0.232 55.126 55.300 0.096 0.000 0.978 256 M CB 1.760 34.383 32.600 0.038 0.000 1.761 256 M HN 0.564 nan 8.290 nan 0.000 0.479 257 I N 3.203 123.897 120.570 0.206 0.000 2.498 257 I HA 0.479 4.649 4.170 0.000 0.000 0.301 257 I C -0.173 176.034 176.117 0.151 0.000 0.984 257 I CA -0.344 61.071 61.300 0.192 0.000 1.204 257 I CB 1.857 39.964 38.000 0.178 0.000 1.362 257 I HN 0.677 nan 8.210 nan 0.000 0.471 258 E N 3.925 124.209 120.200 0.140 0.000 2.290 258 E HA 0.690 5.040 4.350 0.000 0.000 0.274 258 E C -1.406 175.246 176.600 0.087 0.000 0.889 258 E CA -0.606 55.850 56.400 0.094 0.000 0.760 258 E CB 2.280 32.027 29.700 0.078 0.000 1.206 258 E HN 0.808 nan 8.360 nan 0.000 0.419 259 G N 1.423 110.258 108.800 0.058 0.000 2.677 259 G HA2 0.464 4.424 3.960 0.000 0.000 0.291 259 G HA3 0.464 4.424 3.960 0.000 0.000 0.291 259 G C -1.243 173.672 174.900 0.024 0.000 1.435 259 G CA -0.666 44.459 45.100 0.042 0.000 0.826 259 G HN 0.482 nan 8.290 nan 0.000 0.491 260 S N -0.608 115.103 115.700 0.018 0.000 2.565 260 S HA 0.549 5.019 4.470 0.000 0.000 0.290 260 S C -0.682 173.921 174.600 0.005 0.000 1.150 260 S CA -0.773 57.434 58.200 0.013 0.000 1.058 260 S CB 1.967 65.176 63.200 0.016 0.000 1.032 260 S HN 0.819 nan 8.310 nan 0.000 0.510 261 D N 0.842 121.243 120.400 0.002 0.000 2.393 261 D HA 0.162 4.802 4.640 0.000 0.000 0.232 261 D C 0.775 177.077 176.300 0.004 0.000 1.192 261 D CA -0.440 53.558 54.000 -0.003 0.000 0.882 261 D CB 0.430 41.224 40.800 -0.009 0.000 1.038 261 D HN 0.606 nan 8.370 nan 0.000 0.499 262 E N 1.725 121.928 120.200 0.005 0.000 2.187 262 E HA -0.222 4.128 4.350 0.000 0.000 0.199 262 E C 1.310 177.918 176.600 0.012 0.000 1.004 262 E CA 1.365 57.771 56.400 0.010 0.000 0.813 262 E CB -0.001 29.707 29.700 0.012 0.000 0.736 262 E HN 0.519 nan 8.360 nan 0.000 0.468 263 T N -0.442 114.117 114.554 0.009 0.000 2.995 263 T HA -0.046 4.304 4.350 0.000 0.000 0.269 263 T C 1.315 176.028 174.700 0.022 0.000 1.091 263 T CA 1.447 63.555 62.100 0.014 0.000 1.128 263 T CB 0.089 68.962 68.868 0.008 0.000 0.891 263 T HN 0.162 nan 8.240 nan 0.000 0.492 264 T N -0.538 114.029 114.554 0.021 0.000 3.130 264 T HA 0.530 4.880 4.350 0.000 0.000 0.288 264 T C 1.215 175.932 174.700 0.029 0.000 0.936 264 T CA 0.223 62.342 62.100 0.032 0.000 0.897 264 T CB 0.436 69.324 68.868 0.033 0.000 1.178 264 T HN 0.241 nan 8.240 nan 0.000 0.543 265 A N 1.509 124.341 122.820 0.021 0.000 2.910 265 A HA -0.261 4.059 4.320 0.000 0.000 0.267 265 A C 0.498 178.093 177.584 0.018 0.000 1.310 265 A CA 1.151 53.199 52.037 0.019 0.000 0.934 265 A CB -2.041 16.973 19.000 0.022 0.000 1.057 265 A HN 0.665 nan 8.150 nan 0.000 0.742 266 Q N -0.517 119.292 119.800 0.016 0.000 2.327 266 Q HA 0.465 4.805 4.340 0.000 0.000 0.254 266 Q C 0.088 176.093 176.000 0.009 0.000 0.952 266 Q CA 0.206 56.017 55.803 0.013 0.000 0.884 266 Q CB 1.845 30.586 28.738 0.006 0.000 1.224 266 Q HN 0.896 nan 8.270 nan 0.000 0.422 267 V N 5.123 125.043 119.914 0.010 0.000 2.318 267 V HA 0.403 4.523 4.120 0.000 0.000 0.271 267 V C -0.506 175.593 176.094 0.009 0.000 1.030 267 V CA -0.501 61.806 62.300 0.012 0.000 0.844 267 V CB 0.408 32.240 31.823 0.017 0.000 1.015 267 V HN 0.760 nan 8.190 nan 0.000 0.460 268 M N 5.862 125.467 119.600 0.007 0.000 2.227 268 M HA 0.718 5.198 4.480 0.000 0.000 0.335 268 M C -0.775 175.535 176.300 0.018 0.000 1.053 268 M CA -0.693 54.609 55.300 0.004 0.000 0.973 268 M CB 1.688 34.282 32.600 -0.010 0.000 1.623 268 M HN 0.699 nan 8.290 nan 0.000 0.434 269 Q N 2.817 122.630 119.800 0.022 0.000 2.306 269 Q HA 0.932 5.272 4.340 0.000 0.000 0.265 269 Q C -1.604 174.424 176.000 0.046 0.000 1.022 269 Q CA -0.892 54.937 55.803 0.042 0.000 0.853 269 Q CB 2.179 30.940 28.738 0.039 0.000 1.327 269 Q HN 0.878 nan 8.270 nan 0.000 0.449 270 A N 2.201 125.076 122.820 0.092 0.000 2.454 270 A HA 0.853 5.173 4.320 0.000 0.000 0.302 270 A C -1.002 176.655 177.584 0.122 0.000 1.079 270 A CA -1.030 51.073 52.037 0.110 0.000 0.731 270 A CB 1.568 20.674 19.000 0.177 0.000 1.299 270 A HN 0.808 nan 8.150 nan 0.000 0.413 271 R N -0.124 120.367 120.500 -0.014 0.000 2.912 271 R HA 0.774 5.114 4.340 0.000 0.000 0.262 271 R C -1.445 174.584 176.300 -0.452 0.000 1.057 271 R CA -0.853 55.142 56.100 -0.175 0.000 0.981 271 R CB 1.858 32.070 30.300 -0.147 0.000 1.201 271 R HN 0.863 nan 8.270 nan 0.000 0.484 272 H N -0.469 118.112 119.070 -0.815 0.000 3.129 272 H HA 0.507 5.063 4.556 0.000 0.000 0.342 272 H C -1.962 172.739 175.328 -1.045 0.000 1.092 272 H CA -0.293 55.088 56.048 -1.110 0.000 1.310 272 H CB 1.757 30.326 29.762 -1.988 0.000 1.932 272 H HN 0.814 nan 8.280 nan 0.000 0.507 273 A N 3.868 125.760 122.820 -1.547 0.000 2.342 273 A HA 0.541 4.861 4.320 0.000 0.000 0.323 273 A C -1.313 175.590 177.584 -1.135 0.000 1.125 273 A CA -0.696 50.706 52.037 -1.058 0.000 0.785 273 A CB 1.049 19.708 19.000 -0.568 0.000 1.221 273 A HN 0.494 nan 8.150 nan 0.000 0.463 274 W N 1.529 122.662 121.300 -0.278 0.000 2.529 274 W HA 0.371 5.031 4.660 0.000 0.000 0.321 274 W C -0.280 176.175 176.519 -0.106 0.000 1.047 274 W CA -0.577 56.669 57.345 -0.165 0.000 1.216 274 W CB 1.293 30.696 29.460 -0.094 0.000 1.357 274 W HN 0.748 nan 8.180 nan 0.000 0.489 275 E N 2.479 122.741 120.200 0.103 0.000 2.283 275 E HA -0.034 4.316 4.350 0.000 0.000 0.278 275 E C 1.606 178.238 176.600 0.053 0.000 1.027 275 E CA -0.265 56.177 56.400 0.071 0.000 0.843 275 E CB 0.965 30.676 29.700 0.018 0.000 1.062 275 E HN 0.425 nan 8.360 nan 0.000 0.401 276 H N 3.668 122.781 119.070 0.072 0.000 2.337 276 H HA -0.271 4.285 4.556 0.000 0.000 0.288 276 H C 0.976 176.350 175.328 0.077 0.000 1.117 276 H CA 2.235 58.327 56.048 0.073 0.000 1.205 276 H CB -0.229 29.580 29.762 0.078 0.000 1.353 276 H HN 0.655 nan 8.280 nan 0.000 0.480 277 D N 0.045 119.869 120.400 -0.959 0.000 2.378 277 D HA -0.082 4.558 4.640 0.000 0.000 0.227 277 D C 1.126 177.315 176.300 -0.185 0.000 1.012 277 D CA 0.713 54.379 54.000 -0.558 0.000 0.905 277 D CB -0.255 40.198 40.800 -0.578 0.000 0.895 277 D HN 0.404 nan 8.370 nan 0.000 0.532 278 D N -0.033 120.309 120.400 -0.096 0.000 2.355 278 D HA 0.095 4.735 4.640 0.000 0.000 0.206 278 D C 0.642 176.910 176.300 -0.052 0.000 1.010 278 D CA -0.023 54.005 54.000 0.047 0.000 0.875 278 D CB 0.575 41.485 40.800 0.184 0.000 0.966 278 D HN 0.331 nan 8.370 nan 0.000 0.512 279 I N 2.703 123.177 120.570 -0.161 0.000 2.471 279 I HA 0.005 4.175 4.170 0.000 0.000 0.294 279 I C 0.317 176.157 176.117 -0.462 0.000 1.123 279 I CA 0.202 61.277 61.300 -0.376 0.000 1.336 279 I CB 0.037 37.756 38.000 -0.468 0.000 1.430 279 I HN -0.380 nan 8.210 nan 0.000 0.533 280 R N 5.449 125.674 120.500 -0.459 0.000 2.216 280 R HA 0.200 4.540 4.340 0.000 0.000 0.332 280 R C -0.832 175.067 176.300 -0.668 0.000 1.056 280 R CA -0.474 55.312 56.100 -0.524 0.000 0.901 280 R CB 0.591 30.545 30.300 -0.576 0.000 1.039 280 R HN 0.416 nan 8.270 nan 0.000 0.456 281 W N 1.969 123.007 121.300 -0.438 0.000 2.126 281 W HA 0.048 4.708 4.660 0.000 0.000 0.346 281 W C 0.946 177.355 176.519 -0.183 0.000 1.279 281 W CA 0.161 57.328 57.345 -0.298 0.000 1.259 281 W CB 0.328 29.707 29.460 -0.135 0.000 1.133 281 W HN 0.582 nan 8.180 nan 0.000 0.592 282 H N 0.289 119.513 119.070 0.256 0.000 2.580 282 H HA -0.237 4.319 4.556 0.000 0.000 0.316 282 H C 0.075 175.586 175.328 0.306 0.000 1.073 282 H CA 1.532 57.719 56.048 0.231 0.000 1.135 282 H CB -1.545 28.344 29.762 0.212 0.000 1.437 282 H HN 0.624 nan 8.280 nan 0.000 0.404 283 H N -0.816 118.273 119.070 0.032 0.000 3.513 283 H HA 0.713 5.269 4.556 0.000 0.000 0.278 283 H C 1.041 176.324 175.328 -0.075 0.000 1.683 283 H CA -0.749 55.275 56.048 -0.041 0.000 1.552 283 H CB 2.138 31.817 29.762 -0.138 0.000 1.474 283 H HN 0.286 nan 8.280 nan 0.000 0.870 284 R N -0.281 120.240 120.500 0.035 0.000 2.752 284 R HA 0.187 4.527 4.340 0.000 0.000 0.277 284 R C -2.191 174.036 176.300 -0.123 0.000 1.024 284 R CA -0.739 55.345 56.100 -0.026 0.000 0.866 284 R CB 0.587 30.927 30.300 0.067 0.000 1.278 284 R HN 0.459 nan 8.270 nan 0.000 0.473 285 Y N 0.786 121.098 120.300 0.020 0.000 2.320 285 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 285 Y C 0.789 176.712 175.900 0.038 0.000 1.055 285 Y CA -0.337 57.772 58.100 0.015 0.000 1.143 285 Y CB 1.898 40.358 38.460 0.000 0.000 1.193 285 Y HN 0.420 nan 8.280 nan 0.000 0.477 286 V N 3.940 123.954 119.914 0.168 0.000 2.720 286 V HA -0.043 4.077 4.120 0.000 0.000 0.307 286 V C 0.324 176.512 176.094 0.157 0.000 1.071 286 V CA -0.432 61.944 62.300 0.126 0.000 1.199 286 V CB 0.226 32.113 31.823 0.106 0.000 0.900 286 V HN 0.717 nan 8.190 nan 0.000 0.494 287 D N 3.943 124.414 120.400 0.119 0.000 2.390 287 D HA 0.140 4.780 4.640 0.000 0.000 0.236 287 D C 0.720 177.085 176.300 0.107 0.000 1.189 287 D CA 0.420 54.487 54.000 0.111 0.000 0.887 287 D CB 1.425 42.274 40.800 0.081 0.000 1.198 287 D HN 0.660 nan 8.370 nan 0.000 0.444 288 L N 0.216 121.497 121.223 0.097 0.000 2.840 288 L HA 0.169 4.509 4.340 0.000 0.000 0.249 288 L C 0.989 177.864 176.870 0.009 0.000 1.119 288 L CA 0.075 54.961 54.840 0.077 0.000 0.930 288 L CB 0.217 42.352 42.059 0.127 0.000 1.295 288 L HN 0.192 nan 8.230 nan 0.000 0.534 297 H N -0.048 118.991 119.070 -0.052 0.000 2.851 297 H HA 0.894 5.450 4.556 0.000 0.000 0.372 297 H C -1.131 174.124 175.328 -0.122 0.000 1.158 297 H CA -0.748 55.246 56.048 -0.089 0.000 1.159 297 H CB 1.262 30.974 29.762 -0.083 0.000 1.757 297 H HN 0.898 nan 8.280 nan 0.000 0.546 298 I N 3.254 123.696 120.570 -0.214 0.000 2.406 298 I HA 0.276 4.446 4.170 0.000 0.000 0.290 298 I C -0.991 174.849 176.117 -0.463 0.000 0.999 298 I CA -0.891 60.211 61.300 -0.330 0.000 1.124 298 I CB 1.913 39.652 38.000 -0.435 0.000 1.289 298 I HN 0.837 nan 8.210 nan 0.000 0.441 299 D N 5.777 125.987 120.400 -0.316 0.000 2.256 299 D HA 0.150 4.790 4.640 0.000 0.000 0.240 299 D C -0.377 175.820 176.300 -0.172 0.000 1.062 299 D CA -0.368 53.485 54.000 -0.246 0.000 0.832 299 D CB 1.150 41.891 40.800 -0.099 0.000 1.135 299 D HN 0.508 nan 8.370 nan 0.000 0.484 300 Y N 0.988 121.275 120.300 -0.022 0.000 2.458 300 Y HA -0.009 4.541 4.550 0.000 0.000 0.256 300 Y C 2.480 178.408 175.900 0.046 0.000 1.159 300 Y CA -0.226 57.854 58.100 -0.032 0.000 1.261 300 Y CB 1.044 39.433 38.460 -0.118 0.000 1.119 300 Y HN 0.448 nan 8.280 nan 0.000 0.524 301 T N 0.558 115.222 114.554 0.182 0.000 2.652 301 T HA -0.218 4.132 4.350 0.000 0.000 0.267 301 T C 1.743 176.550 174.700 0.178 0.000 1.039 301 T CA 1.494 63.684 62.100 0.149 0.000 1.153 301 T CB -0.089 68.836 68.868 0.096 0.000 0.863 301 T HN 0.240 nan 8.240 nan 0.000 0.428 302 R N -0.241 120.369 120.500 0.182 0.000 2.423 302 R HA 0.184 4.524 4.340 0.000 0.000 0.248 302 R C 1.391 177.846 176.300 0.258 0.000 1.019 302 R CA -0.245 55.964 56.100 0.181 0.000 1.119 302 R CB -0.451 29.928 30.300 0.132 0.000 1.176 302 R HN 0.391 nan 8.270 nan 0.000 0.526 303 F N 1.199 121.228 119.950 0.133 0.000 2.115 303 F HA -0.303 4.224 4.527 0.000 0.000 0.300 303 F C 1.417 177.328 175.800 0.184 0.000 1.092 303 F CA 1.836 59.920 58.000 0.140 0.000 1.245 303 F CB -0.056 38.995 39.000 0.084 0.000 0.995 303 F HN 0.142 nan 8.300 nan 0.000 0.481 304 N N 0.205 118.935 118.700 0.049 0.000 2.333 304 N HA -0.085 4.655 4.740 0.000 0.000 0.178 304 N C 0.134 175.722 175.510 0.131 0.000 1.018 304 N CA 0.789 53.834 53.050 -0.007 0.000 0.882 304 N CB -0.572 37.934 38.487 0.031 0.000 0.984 304 N HN 0.311 nan 8.380 nan 0.000 0.434 305 D N 1.306 121.784 120.400 0.130 0.000 2.390 305 D HA 0.025 4.665 4.640 0.000 0.000 0.236 305 D C 0.999 177.316 176.300 0.028 0.000 1.189 305 D CA 0.872 54.928 54.000 0.093 0.000 0.887 305 D CB 0.822 41.669 40.800 0.078 0.000 1.198 305 D HN 0.235 nan 8.370 nan 0.000 0.444 306 T N -2.377 112.159 114.554 -0.029 0.000 2.787 306 T HA 0.658 5.008 4.350 0.000 0.000 0.297 306 T C -0.897 173.714 174.700 -0.149 0.000 1.221 306 T CA -1.003 61.046 62.100 -0.085 0.000 1.006 306 T CB 2.457 71.280 68.868 -0.074 0.000 1.328 306 T HN 0.351 nan 8.240 nan 0.000 0.509 307 E N 1.296 121.322 120.200 -0.291 0.000 2.321 307 E HA 0.431 4.781 4.350 0.000 0.000 0.281 307 E C -2.800 173.410 176.600 -0.649 0.000 0.910 307 E CA -2.096 54.043 56.400 -0.435 0.000 0.770 307 E CB 2.737 32.321 29.700 -0.194 0.000 1.225 307 E HN 0.498 nan 8.360 nan 0.000 0.417 308 P HA 0.012 nan 4.420 nan 0.000 0.273 308 P C -0.375 176.864 177.300 -0.102 0.000 1.258 308 P CA -0.223 62.630 63.100 -0.412 0.000 0.802 308 P CB 0.658 32.272 31.700 -0.144 0.000 1.040 309 V N 0.000 119.942 119.914 0.046 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 62.330 62.300 0.049 0.000 1.235 309 V CB 0.000 31.887 31.823 0.107 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556