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_B 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 0.000 176.219 176.300 -0.134 0.000 0.893 36 R CA 0.000 55.949 56.100 -0.252 0.000 0.921 36 R CB 0.000 30.092 30.300 -0.347 0.000 0.687 37 E N 0.171 120.359 120.200 -0.020 0.000 2.450 37 E HA 0.342 4.692 4.350 -0.000 0.000 0.272 37 E C -0.612 176.099 176.600 0.184 0.000 0.967 37 E CA -0.926 55.521 56.400 0.078 0.000 0.818 37 E CB 2.368 32.111 29.700 0.071 0.000 1.401 37 E HN -0.219 nan 8.360 nan 0.000 0.450 38 V N 1.670 121.649 119.914 0.108 0.000 3.237 38 V HA 0.021 4.141 4.120 -0.000 0.000 0.305 38 V C 0.938 177.067 176.094 0.059 0.000 1.096 38 V CA -0.123 62.215 62.300 0.064 0.000 1.130 38 V CB 0.055 31.888 31.823 0.017 0.000 1.048 38 V HN 0.660 nan 8.190 nan 0.000 0.484 39 I N 1.435 122.016 120.570 0.020 0.000 3.214 39 I HA 0.167 4.337 4.170 -0.000 0.000 0.332 39 I C 0.728 176.803 176.117 -0.070 0.000 1.225 39 I CA 0.182 61.464 61.300 -0.031 0.000 1.453 39 I CB -0.997 36.985 38.000 -0.031 0.000 1.321 39 I HN 1.088 nan 8.210 nan 0.000 0.518 40 A N 4.882 127.575 122.820 -0.212 0.000 1.419 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 40 A C -0.392 177.046 177.584 -0.243 0.000 1.169 40 A CA 1.303 53.128 52.037 -0.353 0.000 0.856 40 A CB -1.689 17.195 19.000 -0.194 0.000 1.028 40 A HN 1.479 nan 8.150 nan 0.000 0.167 41 Y N -0.025 120.281 120.300 0.009 0.000 2.409 41 Y HA 0.740 5.290 4.550 -0.000 0.000 0.343 41 Y C 0.473 176.380 175.900 0.010 0.000 0.973 41 Y CA -1.674 56.431 58.100 0.008 0.000 1.064 41 Y CB 1.324 39.790 38.460 0.010 0.000 1.207 41 Y HN 1.159 nan 8.280 nan 0.000 0.452 42 G N 5.459 114.417 108.800 0.263 0.000 2.730 42 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 42 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 42 G C -1.076 173.901 174.900 0.129 0.000 1.456 42 G CA -0.925 44.297 45.100 0.203 0.000 0.996 42 G HN 0.945 nan 8.290 nan 0.000 0.528 43 M N 1.535 121.188 119.600 0.088 0.000 3.084 43 M HA 0.641 5.121 4.480 -0.000 0.000 0.273 43 M C -2.892 173.417 176.300 0.015 0.000 1.242 43 M CA -1.448 53.876 55.300 0.039 0.000 0.819 43 M CB 0.224 32.836 32.600 0.021 0.000 1.625 43 M HN 0.225 nan 8.290 nan 0.000 0.493 44 P HA 0.715 nan 4.420 nan 0.000 0.269 44 P C -1.218 176.077 177.300 -0.009 0.000 1.215 44 P CA -0.198 62.903 63.100 0.003 0.000 0.780 44 P CB 0.722 32.425 31.700 0.005 0.000 0.898 45 A N 0.073 122.894 122.820 0.000 0.000 2.483 45 A HA 0.752 5.072 4.320 -0.000 0.000 0.306 45 A C -1.324 176.273 177.584 0.023 0.000 1.137 45 A CA -0.469 51.568 52.037 0.001 0.000 0.626 45 A CB 0.871 19.861 19.000 -0.016 0.000 1.352 45 A HN 0.350 nan 8.150 nan 0.000 0.508 46 S N -0.596 115.130 115.700 0.043 0.000 2.428 46 S HA 0.370 4.840 4.470 -0.000 0.000 0.269 46 S C 0.808 175.472 174.600 0.107 0.000 1.026 46 S CA -0.037 58.201 58.200 0.064 0.000 1.019 46 S CB 0.704 63.960 63.200 0.093 0.000 1.191 46 S HN 1.679 nan 8.310 nan 0.000 0.429 47 V N 3.764 123.707 119.914 0.048 0.000 2.355 47 V HA -0.428 3.692 4.120 -0.000 0.000 0.240 47 V C 2.004 178.234 176.094 0.227 0.000 1.018 47 V CA 2.952 65.285 62.300 0.054 0.000 1.109 47 V CB -1.601 30.140 31.823 -0.138 0.000 0.832 47 V HN 0.987 nan 8.190 nan 0.000 0.495 48 W N 0.839 122.184 121.300 0.074 0.000 2.348 48 W HA -0.432 4.228 4.660 -0.000 0.000 0.348 48 W C 2.916 179.507 176.519 0.119 0.000 1.462 48 W CA 2.528 59.923 57.345 0.083 0.000 1.304 48 W CB -0.674 28.817 29.460 0.051 0.000 1.030 48 W HN 0.402 nan 8.180 nan 0.000 0.488 49 R N -0.014 120.699 120.500 0.354 0.000 2.113 49 R HA -0.223 4.117 4.340 -0.000 0.000 0.244 49 R C 1.537 178.018 176.300 0.303 0.000 1.142 49 R CA 2.186 58.434 56.100 0.248 0.000 0.953 49 R CB -1.450 28.937 30.300 0.145 0.000 0.860 49 R HN 0.304 nan 8.270 nan 0.000 0.438 50 D N 0.948 121.517 120.400 0.281 0.000 2.203 50 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 50 D C 1.980 178.579 176.300 0.498 0.000 0.997 50 D CA 1.251 55.455 54.000 0.341 0.000 0.863 50 D CB -0.075 40.895 40.800 0.284 0.000 0.928 50 D HN 0.245 nan 8.370 nan 0.000 0.458 51 L N -0.201 121.291 121.223 0.449 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 0.474 0.000 1.073 51 L CA 1.069 56.190 54.840 0.469 0.000 0.744 51 L CB -0.458 41.861 42.059 0.433 0.000 0.898 51 L HN -0.045 nan 8.230 nan 0.000 0.435 52 Y N -0.908 119.555 120.300 0.272 0.000 2.096 52 Y HA -0.424 4.126 4.550 -0.000 0.000 0.278 52 Y C 2.466 178.509 175.900 0.238 0.000 1.192 52 Y CA 1.936 60.160 58.100 0.207 0.000 1.143 52 Y CB -0.838 37.702 38.460 0.133 0.000 0.963 52 Y HN 0.327 nan 8.280 nan 0.000 0.505 53 Y N -0.622 119.753 120.300 0.126 0.000 1.967 53 Y HA -0.403 4.147 4.550 -0.000 0.000 0.260 53 Y C 2.124 177.900 175.900 -0.206 0.000 1.181 53 Y CA 2.082 60.116 58.100 -0.109 0.000 1.097 53 Y CB -1.520 36.872 38.460 -0.113 0.000 0.934 53 Y HN 0.266 nan 8.280 nan 0.000 0.492 54 W N -0.161 121.144 121.300 0.008 0.000 2.321 54 W HA -0.234 4.426 4.660 0.000 0.000 0.306 54 W C 2.830 179.335 176.519 -0.023 0.000 1.217 54 W CA 2.488 59.775 57.345 -0.097 0.000 1.257 54 W CB -1.184 28.275 29.460 -0.002 0.000 1.145 54 W HN 0.246 nan 8.180 nan 0.000 0.509 55 A N 0.119 123.071 122.820 0.221 0.000 1.884 55 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 55 A C 1.850 179.415 177.584 -0.031 0.000 1.197 55 A CA 1.969 54.137 52.037 0.218 0.000 0.637 55 A CB -1.056 18.073 19.000 0.216 0.000 0.827 55 A HN 0.320 nan 8.150 nan 0.000 0.450 56 L N -1.854 119.220 121.223 -0.248 0.000 2.611 56 L HA 0.126 4.466 4.340 -0.000 0.000 0.229 56 L C 1.510 178.189 176.870 -0.318 0.000 1.137 56 L CA 0.177 54.814 54.840 -0.338 0.000 0.901 56 L CB -0.045 41.744 42.059 -0.450 0.000 1.098 56 L HN 0.169 nan 8.230 nan 0.000 0.456 57 K N -0.326 119.868 120.400 -0.343 0.000 2.425 57 K HA 0.242 4.562 4.320 -0.000 0.000 0.201 57 K C 0.528 176.961 176.600 -0.279 0.000 1.128 57 K CA 0.165 56.200 56.287 -0.420 0.000 1.000 57 K CB 0.842 32.860 32.500 -0.804 0.000 0.961 57 K HN -0.031 nan 8.250 nan 0.000 0.555 58 V N 2.536 122.387 119.914 -0.104 0.000 3.133 58 V HA 0.069 4.189 4.120 -0.000 0.000 0.305 58 V C 0.894 177.030 176.094 0.070 0.000 1.084 58 V CA -0.569 61.779 62.300 0.079 0.000 1.089 58 V CB 1.264 33.254 31.823 0.278 0.000 1.073 58 V HN 0.319 nan 8.190 nan 0.000 0.477 59 S N 1.692 117.471 115.700 0.131 0.000 2.579 59 S HA 0.043 4.513 4.470 -0.000 0.000 0.275 59 S C 0.490 175.298 174.600 0.346 0.000 1.345 59 S CA -0.286 58.002 58.200 0.148 0.000 1.031 59 S CB 0.256 63.540 63.200 0.141 0.000 0.892 59 S HN 0.669 nan 8.310 nan 0.000 0.529 60 W N 1.890 123.251 121.300 0.101 0.000 2.538 60 W HA 0.152 4.812 4.660 0.000 0.000 0.254 60 W C -1.678 175.040 176.519 0.332 0.000 1.249 60 W CA -0.227 57.248 57.345 0.217 0.000 1.253 60 W CB -1.933 27.585 29.460 0.098 0.000 1.130 60 W HN 0.688 nan 8.180 nan 0.000 0.618 61 P HA -0.041 nan 4.420 nan 0.000 0.212 61 P C 1.836 179.315 177.300 0.300 0.000 1.131 61 P CA 1.224 64.485 63.100 0.269 0.000 0.901 61 P CB 0.220 32.016 31.700 0.160 0.000 0.788 62 V N -0.154 119.919 119.914 0.264 0.000 2.527 62 V HA -0.275 3.845 4.120 -0.000 0.000 0.255 62 V C 2.054 178.322 176.094 0.291 0.000 1.081 62 V CA 1.741 64.179 62.300 0.230 0.000 1.092 62 V CB -1.237 30.716 31.823 0.216 0.000 0.673 62 V HN 0.019 nan 8.190 nan 0.000 0.470 63 F N 0.760 120.857 119.950 0.246 0.000 1.979 63 F HA -0.119 4.408 4.527 0.000 0.000 0.295 63 F C 2.098 177.984 175.800 0.142 0.000 1.222 63 F CA 1.438 59.565 58.000 0.212 0.000 1.165 63 F CB -0.968 38.233 39.000 0.334 0.000 0.968 63 F HN 0.122 nan 8.300 nan 0.000 0.493 64 F N 0.952 120.897 119.950 -0.007 0.000 2.127 64 F HA -0.346 4.181 4.527 -0.000 0.000 0.299 64 F C 2.520 178.243 175.800 -0.127 0.000 1.068 64 F CA 1.718 59.619 58.000 -0.165 0.000 1.263 64 F CB -1.671 37.289 39.000 -0.068 0.000 1.016 64 F HN 0.192 nan 8.300 nan 0.000 0.491 65 A N -0.716 122.183 122.820 0.132 0.000 1.841 65 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 65 A C 2.374 179.961 177.584 0.005 0.000 1.199 65 A CA 2.320 54.403 52.037 0.077 0.000 0.621 65 A CB -1.539 17.515 19.000 0.091 0.000 0.835 65 A HN 0.350 nan 8.150 nan 0.000 0.445 66 S N -0.378 115.308 115.700 -0.024 0.000 2.412 66 S HA -0.265 4.205 4.470 -0.000 0.000 0.246 66 S C 1.941 176.468 174.600 -0.122 0.000 1.073 66 S CA 2.057 60.216 58.200 -0.068 0.000 1.186 66 S CB -0.738 62.406 63.200 -0.095 0.000 1.084 66 S HN 0.442 nan 8.310 nan 0.000 0.434 67 L N 1.152 122.208 121.223 -0.279 0.000 1.944 67 L HA -0.180 4.160 4.340 -0.000 0.000 0.218 67 L C 2.955 179.784 176.870 -0.069 0.000 1.075 67 L CA 1.568 56.263 54.840 -0.241 0.000 0.767 67 L CB -1.428 40.380 42.059 -0.419 0.000 0.890 67 L HN 0.553 nan 8.230 nan 0.000 0.434 68 A N 0.394 123.188 122.820 -0.044 0.000 1.883 68 A HA -0.418 3.902 4.320 -0.000 0.000 0.226 68 A C 2.498 180.160 177.584 0.130 0.000 1.512 68 A CA 3.241 55.321 52.037 0.071 0.000 0.738 68 A CB -1.406 17.640 19.000 0.077 0.000 0.848 68 A HN 0.534 nan 8.150 nan 0.000 0.477 69 A N -1.177 121.692 122.820 0.082 0.000 1.929 69 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 69 A C 2.266 179.908 177.584 0.097 0.000 1.211 69 A CA 2.166 54.252 52.037 0.082 0.000 0.657 69 A CB -0.779 18.252 19.000 0.051 0.000 0.827 69 A HN 0.624 nan 8.150 nan 0.000 0.462 70 L N -2.426 118.848 121.223 0.084 0.000 2.141 70 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 70 L C 2.378 179.353 176.870 0.174 0.000 1.094 70 L CA 1.255 56.156 54.840 0.100 0.000 0.763 70 L CB -0.366 41.731 42.059 0.062 0.000 0.908 70 L HN 0.499 nan 8.230 nan 0.000 0.437 71 F N -0.293 119.652 119.950 -0.007 0.000 2.069 71 F HA -0.234 4.293 4.527 0.000 0.000 0.298 71 F C 2.252 178.059 175.800 0.012 0.000 1.113 71 F CA 1.593 59.582 58.000 -0.018 0.000 1.214 71 F CB -0.647 38.330 39.000 -0.038 0.000 0.978 71 F HN -0.222 nan 8.300 nan 0.000 0.474 72 V N -0.196 119.801 119.914 0.139 0.000 2.214 72 V HA -0.347 3.773 4.120 -0.000 0.000 0.245 72 V C 2.503 178.644 176.094 0.077 0.000 1.047 72 V CA 2.048 64.391 62.300 0.073 0.000 0.998 72 V CB -0.976 30.925 31.823 0.130 0.000 0.633 72 V HN 0.228 nan 8.190 nan 0.000 0.446 73 V N 0.385 120.356 119.914 0.094 0.000 2.370 73 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 73 V C 2.173 178.324 176.094 0.095 0.000 1.068 73 V CA 2.590 64.945 62.300 0.092 0.000 1.061 73 V CB -0.992 30.880 31.823 0.082 0.000 0.656 73 V HN 0.651 nan 8.190 nan 0.000 0.455 74 N N -0.462 118.293 118.700 0.092 0.000 2.463 74 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 74 N C 1.554 177.128 175.510 0.107 0.000 1.078 74 N CA 0.518 53.645 53.050 0.129 0.000 0.902 74 N CB -0.122 38.461 38.487 0.160 0.000 0.970 74 N HN 0.399 nan 8.380 nan 0.000 0.451 75 N N -1.242 117.427 118.700 -0.052 0.000 2.368 75 N HA 0.014 4.754 4.740 -0.000 0.000 0.176 75 N C 1.074 176.631 175.510 0.078 0.000 1.021 75 N CA 0.773 53.712 53.050 -0.185 0.000 0.888 75 N CB 0.132 38.233 38.487 -0.643 0.000 0.995 75 N HN 0.168 nan 8.380 nan 0.000 0.437 76 T N 1.824 116.483 114.554 0.176 0.000 2.639 76 T HA -0.071 4.279 4.350 -0.000 0.000 0.261 76 T C 1.899 176.734 174.700 0.225 0.000 1.053 76 T CA 0.532 62.777 62.100 0.242 0.000 1.158 76 T CB -0.334 68.678 68.868 0.240 0.000 0.863 76 T HN 0.020 nan 8.240 nan 0.000 0.413 77 L N 0.258 121.571 121.223 0.149 0.000 2.270 77 L HA -0.061 4.279 4.340 -0.000 0.000 0.217 77 L C 1.722 178.585 176.870 -0.012 0.000 1.107 77 L CA 1.604 56.477 54.840 0.055 0.000 0.772 77 L CB -0.611 41.439 42.059 -0.015 0.000 0.902 77 L HN 0.264 nan 8.230 nan 0.000 0.439 78 F N -2.147 117.833 119.950 0.050 0.000 2.446 78 F HA 0.073 4.600 4.527 -0.000 0.000 0.292 78 F C 2.235 178.113 175.800 0.129 0.000 1.096 78 F CA 0.670 58.676 58.000 0.011 0.000 1.438 78 F CB -0.296 38.699 39.000 -0.010 0.000 1.107 78 F HN 0.082 nan 8.300 nan 0.000 0.546 79 A N 0.392 123.451 122.820 0.397 0.000 1.841 79 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 79 A C 1.937 179.789 177.584 0.446 0.000 1.195 79 A CA 1.171 53.472 52.037 0.440 0.000 0.611 79 A CB -1.192 17.885 19.000 0.128 0.000 0.835 79 A HN 0.311 nan 8.150 nan 0.000 0.443 80 L N -0.849 120.620 121.223 0.411 0.000 2.740 80 L HA -0.072 4.268 4.340 -0.000 0.000 0.242 80 L C 1.543 178.525 176.870 0.188 0.000 1.175 80 L CA 0.298 55.326 54.840 0.313 0.000 0.859 80 L CB -0.403 41.792 42.059 0.226 0.000 0.992 80 L HN 0.352 nan 8.230 nan 0.000 0.454 81 L N -2.747 118.572 121.223 0.159 0.000 2.906 81 L HA 0.138 4.478 4.340 -0.000 0.000 0.255 81 L C 1.249 178.184 176.870 0.108 0.000 1.166 81 L CA 0.541 55.416 54.840 0.059 0.000 0.977 81 L CB 0.174 42.151 42.059 -0.136 0.000 1.313 81 L HN 0.021 nan 8.230 nan 0.000 0.549 82 Y N -1.470 119.007 120.300 0.295 0.000 2.539 82 Y HA 0.097 4.647 4.550 -0.000 0.000 0.284 82 Y C 1.610 177.682 175.900 0.288 0.000 1.134 82 Y CA -0.137 58.164 58.100 0.335 0.000 1.251 82 Y CB 0.573 39.217 38.460 0.306 0.000 1.260 82 Y HN 0.048 nan 8.280 nan 0.000 0.528 83 Q N 0.844 120.880 119.800 0.392 0.000 2.518 83 Q HA 0.006 4.346 4.340 -0.000 0.000 0.217 83 Q C -0.048 176.052 176.000 0.167 0.000 0.974 83 Q CA 0.582 56.537 55.803 0.253 0.000 0.971 83 Q CB -0.188 28.688 28.738 0.231 0.000 0.988 83 Q HN 0.343 nan 8.270 nan 0.000 0.536 84 L N -1.694 119.637 121.223 0.180 0.000 2.348 84 L HA 0.785 5.125 4.340 -0.000 0.000 0.258 84 L C 0.482 177.263 176.870 -0.148 0.000 1.208 84 L CA 0.556 55.420 54.840 0.039 0.000 1.241 84 L CB 0.676 42.770 42.059 0.059 0.000 1.742 84 L HN 0.285 nan 8.230 nan 0.000 0.544 85 G N 0.277 108.760 108.800 -0.529 0.000 2.584 85 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.229 85 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.229 85 G C -0.191 174.354 174.900 -0.592 0.000 1.320 85 G CA 0.206 44.499 45.100 -1.345 0.000 0.891 85 G HN 0.684 nan 8.290 nan 0.000 0.573 86 D N 1.157 121.274 120.400 -0.472 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 -0.035 0.000 1.015 86 D CA 1.545 55.457 54.000 -0.147 0.000 0.867 86 D CB 0.618 41.389 40.800 -0.050 0.000 0.933 86 D HN 1.137 nan 8.370 nan 0.000 0.520 87 A N 0.740 123.572 122.820 0.021 0.000 2.602 87 A HA 0.592 4.912 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 -1.077 51.018 52.037 0.096 0.000 0.683 87 A CB 1.063 20.140 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 -0.122 177.245 177.300 0.112 0.000 1.293 88 P CA -0.045 63.122 63.100 0.111 0.000 0.770 88 P CB 0.762 32.486 31.700 0.040 0.000 1.206 89 I N -1.809 118.653 120.570 -0.179 0.000 3.557 89 I HA 0.061 4.231 4.170 -0.000 0.000 0.259 89 I C 1.551 177.091 176.117 -0.961 0.000 1.108 89 I CA 0.210 61.002 61.300 -0.847 0.000 1.536 89 I CB -1.729 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 3.149 125.698 122.820 -0.451 0.000 2.461 90 A HA -0.198 4.122 4.320 -0.000 0.000 0.227 90 A C 1.025 178.464 177.584 -0.242 0.000 1.824 90 A CA 1.027 52.886 52.037 -0.296 0.000 1.828 90 A CB -2.063 16.876 19.000 -0.101 0.000 0.679 90 A HN 0.633 nan 8.150 nan 0.000 0.668 91 N N 0.130 118.635 118.700 -0.325 0.000 2.601 91 N HA -0.085 4.655 4.740 -0.000 0.000 0.201 91 N C 0.387 175.818 175.510 -0.132 0.000 1.355 91 N CA 0.758 53.695 53.050 -0.187 0.000 0.880 91 N CB -0.116 38.275 38.487 -0.160 0.000 1.071 91 N HN 0.762 nan 8.380 nan 0.000 0.454 92 Q N -1.025 118.701 119.800 -0.123 0.000 2.418 92 Q HA 0.245 4.585 4.340 -0.000 0.000 0.276 92 Q C 0.884 176.851 176.000 -0.055 0.000 1.081 92 Q CA -0.301 55.454 55.803 -0.079 0.000 0.864 92 Q CB 1.313 30.015 28.738 -0.061 0.000 1.384 92 Q HN 0.343 nan 8.270 nan 0.000 0.467 93 S N 0.553 116.219 115.700 -0.056 0.000 2.425 93 S HA -0.160 4.310 4.470 -0.000 0.000 0.256 93 S C -1.719 172.857 174.600 -0.040 0.000 1.101 93 S CA 1.258 59.423 58.200 -0.058 0.000 1.188 93 S CB -2.208 60.939 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 -1.351 61.760 63.100 0.019 0.000 0.768 94 P CB 0.530 32.285 31.700 0.090 0.000 0.848 95 P HA -0.161 nan 4.420 nan 0.000 0.213 95 P C 0.802 178.124 177.300 0.036 0.000 1.176 95 P CA 1.829 64.942 63.100 0.022 0.000 0.919 95 P CB -0.054 31.662 31.700 0.027 0.000 0.791 96 G N -3.572 105.276 108.800 0.079 0.000 3.302 96 G HA2 0.222 4.182 3.960 -0.000 0.000 0.170 96 G HA3 0.222 4.182 3.960 -0.000 0.000 0.170 96 G C 0.260 175.282 174.900 0.203 0.000 1.119 96 G CA -0.154 45.016 45.100 0.117 0.000 0.826 96 G HN 0.080 nan 8.290 nan 0.000 0.646 97 F N 0.733 120.724 119.950 0.068 0.000 2.162 97 F HA -0.323 4.204 4.527 -0.000 0.000 0.279 97 F C 2.628 178.514 175.800 0.144 0.000 1.109 97 F CA 2.761 60.819 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 0.400 120.440 119.914 0.210 0.000 3.099 98 V HA -0.280 3.840 4.120 -0.000 0.000 0.269 98 V C 2.250 178.536 176.094 0.321 0.000 1.150 98 V CA 1.570 63.985 62.300 0.192 0.000 1.165 98 V CB -1.586 30.392 31.823 0.258 0.000 0.756 98 V HN 0.692 nan 8.190 nan 0.000 0.527 99 G N -0.714 108.197 108.800 0.185 0.000 2.615 99 G HA2 0.042 4.002 3.960 -0.000 0.000 0.213 99 G HA3 0.042 4.002 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 0.495 123.354 122.820 0.066 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 1.940 54.017 52.037 0.067 0.000 0.639 100 A CB -0.727 18.325 19.000 0.086 0.000 0.820 100 A HN 0.429 nan 8.150 nan 0.000 0.451 101 F N -0.300 119.526 119.950 -0.207 0.000 2.000 101 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 101 F C 1.912 177.524 175.800 -0.313 0.000 1.159 101 F CA 2.210 59.977 58.000 -0.390 0.000 1.183 101 F CB -0.763 37.846 39.000 -0.653 0.000 0.959 101 F HN 0.206 nan 8.300 nan 0.000 0.490 102 F N -0.350 119.650 119.950 0.084 0.000 2.449 102 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 102 F C 2.105 177.907 175.800 0.004 0.000 1.092 102 F CA 1.278 59.267 58.000 -0.018 0.000 1.446 102 F CB -0.900 38.158 39.000 0.097 0.000 1.084 102 F HN 0.183 nan 8.300 nan 0.000 0.567 103 F N -0.549 119.382 119.950 -0.031 0.000 2.104 103 F HA -0.135 4.392 4.527 0.000 0.000 0.288 103 F C 2.670 178.395 175.800 -0.126 0.000 1.107 103 F CA 1.195 59.147 58.000 -0.079 0.000 1.208 103 F CB -0.813 38.068 39.000 -0.198 0.000 1.033 103 F HN -0.147 nan 8.300 nan 0.000 0.478 104 S N 0.671 116.070 115.700 -0.502 0.000 2.401 104 S HA -0.272 4.198 4.470 -0.000 0.000 0.236 104 S C 1.670 175.917 174.600 -0.588 0.000 1.058 104 S CA 2.103 59.916 58.200 -0.645 0.000 1.151 104 S CB -1.031 61.953 63.200 -0.359 0.000 1.049 104 S HN 0.248 nan 8.310 nan 0.000 0.432 105 V N 1.829 121.382 119.914 -0.603 0.000 3.485 105 V HA -0.043 4.077 4.120 -0.000 0.000 0.273 105 V C 1.792 177.777 176.094 -0.182 0.000 1.243 105 V CA 1.824 63.842 62.300 -0.470 0.000 1.201 105 V CB -1.278 30.177 31.823 -0.612 0.000 0.927 105 V HN 0.597 nan 8.190 nan 0.000 0.540 106 E N -1.198 118.864 120.200 -0.229 0.000 2.508 106 E HA 0.005 4.355 4.350 -0.000 0.000 0.217 106 E C 1.683 178.166 176.600 -0.195 0.000 0.896 106 E CA 0.639 56.985 56.400 -0.090 0.000 1.118 106 E CB 0.696 30.462 29.700 0.110 0.000 1.133 106 E HN 0.537 nan 8.360 nan 0.000 0.526 107 T N 0.631 114.964 114.554 -0.367 0.000 3.085 107 T HA 0.044 4.394 4.350 -0.000 0.000 0.241 107 T C 1.499 176.038 174.700 -0.268 0.000 0.988 107 T CA 0.246 62.150 62.100 -0.328 0.000 1.117 107 T CB -0.116 68.455 68.868 -0.494 0.000 0.978 107 T HN 0.062 nan 8.240 nan 0.000 0.454 108 L N 2.470 123.494 121.223 -0.331 0.000 1.997 108 L HA -0.064 4.276 4.340 -0.000 0.000 0.216 108 L C 2.419 179.227 176.870 -0.103 0.000 1.074 108 L CA 2.439 57.131 54.840 -0.247 0.000 0.763 108 L CB -0.846 41.075 42.059 -0.229 0.000 0.890 108 L HN 0.257 nan 8.230 nan 0.000 0.434 109 A N -1.584 121.212 122.820 -0.040 0.000 2.119 109 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 109 A C 1.024 178.558 177.584 -0.084 0.000 1.153 109 A CA 1.135 53.155 52.037 -0.027 0.000 0.692 109 A CB -1.075 17.937 19.000 0.020 0.000 0.799 109 A HN 1.024 nan 8.150 nan 0.000 0.458 110 T N -3.893 110.596 114.554 -0.109 0.000 3.460 110 T HA -0.145 4.205 4.350 -0.000 0.000 0.416 110 T C 0.272 174.905 174.700 -0.112 0.000 0.766 110 T CA 0.642 62.679 62.100 -0.104 0.000 2.180 110 T CB -2.185 66.632 68.868 -0.085 0.000 1.712 110 T HN 1.268 nan 8.240 nan 0.000 0.723 111 V N 1.991 121.822 119.914 -0.138 0.000 3.612 111 V HA 0.575 4.695 4.120 -0.000 0.000 0.268 111 V C 2.403 178.394 176.094 -0.171 0.000 1.365 111 V CA 1.573 63.745 62.300 -0.213 0.000 1.044 111 V CB -0.179 31.421 31.823 -0.371 0.000 0.820 111 V HN 2.216 nan 8.190 nan 0.000 0.444 112 G N 0.006 108.769 108.800 -0.061 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 0.705 175.688 174.900 0.137 0.000 0.997 112 G CA 1.440 46.568 45.100 0.046 0.000 0.693 112 G HN 0.598 nan 8.290 nan 0.000 0.529 113 Y N -0.707 119.622 120.300 0.048 0.000 2.362 113 Y HA -0.366 4.184 4.550 -0.000 0.000 0.206 113 Y C 2.564 178.493 175.900 0.048 0.000 1.341 113 Y CA 2.323 60.452 58.100 0.048 0.000 0.910 113 Y CB -0.509 37.985 38.460 0.058 0.000 0.696 113 Y HN 1.231 nan 8.280 nan 0.000 0.560 114 G N -0.685 108.263 108.800 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 -1.413 173.535 174.900 0.080 0.000 0.908 114 G CA -0.050 45.132 45.100 0.137 0.000 1.077 114 G HN 0.457 nan 8.290 nan 0.000 0.709 115 D N 0.671 121.118 120.400 0.079 0.000 2.432 115 D HA 0.422 5.062 4.640 -0.000 0.000 0.265 115 D C 1.108 177.403 176.300 -0.007 0.000 1.160 115 D CA -0.812 53.197 54.000 0.016 0.000 0.911 115 D CB 0.332 41.123 40.800 -0.015 0.000 1.052 115 D HN 0.425 nan 8.370 nan 0.000 0.508 116 M N 0.725 120.328 119.600 0.005 0.000 2.574 116 M HA 0.147 4.627 4.480 -0.000 0.000 0.349 116 M C -0.700 175.562 176.300 -0.063 0.000 1.735 116 M CA 0.212 55.505 55.300 -0.011 0.000 1.178 116 M CB 0.172 32.777 32.600 0.008 0.000 2.070 116 M HN 0.361 nan 8.290 nan 0.000 0.460 117 H N 6.254 125.149 119.070 -0.293 0.000 2.369 117 H HA 0.423 4.979 4.556 -0.000 0.000 0.228 117 H C -2.334 172.781 175.328 -0.356 0.000 1.548 117 H CA -2.133 53.690 56.048 -0.375 0.000 1.275 117 H CB 0.565 29.933 29.762 -0.657 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 0.862 177.842 177.300 -0.533 0.000 1.585 118 P CA 0.004 62.574 63.100 -0.885 0.000 1.162 118 P CB 0.674 32.131 31.700 -0.405 0.000 1.556 119 Q N 0.719 120.236 119.800 -0.472 0.000 2.096 119 Q HA -0.092 4.248 4.340 -0.000 0.000 0.208 119 Q C 0.713 176.638 176.000 -0.125 0.000 0.993 119 Q CA 1.897 57.562 55.803 -0.230 0.000 0.862 119 Q CB -0.251 28.400 28.738 -0.146 0.000 0.915 119 Q HN 0.407 nan 8.270 nan 0.000 0.416 120 T N -4.510 109.949 114.554 -0.158 0.000 2.901 120 T HA 0.412 4.761 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 1.577 70.485 68.868 0.066 0.000 1.170 120 T HN -0.136 nan 8.240 nan 0.000 0.509 121 V N 0.585 120.574 119.914 0.124 0.000 2.215 121 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 121 V C 2.142 178.334 176.094 0.164 0.000 1.047 121 V CA 2.241 64.631 62.300 0.150 0.000 0.999 121 V CB -1.600 30.293 31.823 0.118 0.000 0.635 121 V HN 0.942 nan 8.190 nan 0.000 0.450 122 Y N 1.795 122.142 120.300 0.077 0.000 2.096 122 Y HA -0.406 4.144 4.550 0.000 0.000 0.276 122 Y C 2.368 178.338 175.900 0.117 0.000 1.209 122 Y CA 2.360 60.510 58.100 0.083 0.000 1.137 122 Y CB -0.768 37.736 38.460 0.074 0.000 0.956 122 Y HN 0.176 nan 8.280 nan 0.000 0.506 123 A N -0.413 122.497 122.820 0.150 0.000 1.908 123 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 123 A C 2.154 179.747 177.584 0.016 0.000 1.181 123 A CA 1.918 54.007 52.037 0.085 0.000 0.627 123 A CB -1.147 17.816 19.000 -0.062 0.000 0.818 123 A HN 0.702 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 -0.029 4.527 4.556 -0.000 0.000 0.301 124 H C 2.626 177.948 175.328 -0.010 0.000 1.073 124 H CA 1.505 57.553 56.048 -0.001 0.000 1.311 124 H CB -0.778 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 1.508 124.377 122.820 0.082 0.000 1.879 125 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 125 A C 2.561 180.123 177.584 -0.037 0.000 1.368 125 A CA 2.455 54.482 52.037 -0.015 0.000 0.707 125 A CB -1.395 17.555 19.000 -0.083 0.000 0.846 125 A HN 0.447 nan 8.150 nan 0.000 0.468 126 I N -0.338 120.111 120.570 -0.202 0.000 2.121 126 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 126 I C 2.595 178.748 176.117 0.061 0.000 1.047 126 I CA 2.521 63.714 61.300 -0.179 0.000 1.308 126 I CB -0.480 37.211 38.000 -0.514 0.000 1.015 126 I HN 0.407 nan 8.210 nan 0.000 0.410 127 A N -1.386 121.552 122.820 0.197 0.000 1.972 127 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 127 A C 2.299 179.967 177.584 0.140 0.000 1.169 127 A CA 2.401 54.612 52.037 0.291 0.000 0.635 127 A CB -1.295 17.975 19.000 0.450 0.000 0.810 127 A HN 0.563 nan 8.150 nan 0.000 0.446 128 T N -0.025 114.610 114.554 0.135 0.000 2.732 128 T HA -0.103 4.247 4.350 -0.000 0.000 0.261 128 T C 1.843 176.592 174.700 0.082 0.000 1.040 128 T CA 1.355 63.512 62.100 0.094 0.000 1.145 128 T CB -0.450 68.457 68.868 0.064 0.000 0.866 128 T HN 0.313 nan 8.240 nan 0.000 0.427 129 L N 1.391 122.664 121.223 0.084 0.000 2.051 129 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 129 L C 2.302 179.294 176.870 0.203 0.000 1.076 129 L CA 1.975 56.890 54.840 0.125 0.000 0.758 129 L CB -0.540 41.619 42.059 0.166 0.000 0.890 129 L HN 0.326 nan 8.230 nan 0.000 0.433 130 E N -0.330 119.890 120.200 0.035 0.000 1.996 130 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 130 E C 2.220 178.716 176.600 -0.173 0.000 1.002 130 E CA 2.058 58.149 56.400 -0.515 0.000 0.840 130 E CB -0.341 28.777 29.700 -0.971 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 2.265 178.411 176.117 0.048 0.000 1.019 131 I CA 1.889 63.167 61.300 -0.036 0.000 1.294 131 I CB -0.542 37.467 38.000 0.015 0.000 0.996 131 I HN 0.290 nan 8.210 nan 0.000 0.415 132 F N 1.181 121.106 119.950 -0.042 0.000 2.005 132 F HA -0.303 4.224 4.527 -0.000 0.000 0.297 132 F C 2.339 178.128 175.800 -0.018 0.000 1.175 132 F CA 2.428 60.418 58.000 -0.017 0.000 1.192 132 F CB -0.754 38.252 39.000 0.010 0.000 0.953 132 F HN -0.197 nan 8.300 nan 0.000 0.504 133 V N 1.093 121.269 119.914 0.438 0.000 2.289 133 V HA -0.461 3.659 4.120 -0.000 0.000 0.243 133 V C 2.631 178.742 176.094 0.029 0.000 1.004 133 V CA 2.502 64.949 62.300 0.245 0.000 1.049 133 V CB -1.869 30.122 31.823 0.279 0.000 0.692 133 V HN 0.746 nan 8.190 nan 0.000 0.500 134 G N -1.400 107.397 108.800 -0.005 0.000 2.728 134 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.224 134 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.224 134 G C 1.545 176.403 174.900 -0.070 0.000 1.123 134 G CA 1.912 46.990 45.100 -0.037 0.000 0.755 134 G HN 0.528 nan 8.290 nan 0.000 0.622 135 M N 0.071 119.611 119.600 -0.100 0.000 2.086 135 M HA -0.053 4.427 4.480 -0.000 0.000 0.261 135 M C 2.731 178.933 176.300 -0.165 0.000 1.067 135 M CA 1.879 57.100 55.300 -0.131 0.000 1.116 135 M CB -0.133 32.377 32.600 -0.151 0.000 1.348 135 M HN 0.298 nan 8.290 nan 0.000 0.407 136 S N -0.207 115.357 115.700 -0.227 0.000 2.383 136 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 136 S C 1.743 176.274 174.600 -0.114 0.000 1.026 136 S CA 1.291 59.347 58.200 -0.240 0.000 0.981 136 S CB -0.484 62.502 63.200 -0.357 0.000 0.818 136 S HN 0.720 nan 8.310 nan 0.000 0.472 137 G N 1.595 110.355 108.800 -0.067 0.000 2.402 137 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 137 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 137 G C 1.344 176.214 174.900 -0.051 0.000 1.162 137 G CA 0.677 45.759 45.100 -0.030 0.000 0.777 137 G HN 0.529 nan 8.290 nan 0.000 0.539 138 I N 1.521 122.050 120.570 -0.069 0.000 2.194 138 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 138 I C 3.303 179.383 176.117 -0.061 0.000 1.093 138 I CA 0.941 62.195 61.300 -0.077 0.000 1.355 138 I CB -0.462 37.487 38.000 -0.085 0.000 1.046 138 I HN 0.265 nan 8.210 nan 0.000 0.413 139 A N 1.948 124.728 122.820 -0.068 0.000 1.837 139 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 139 A C 2.249 179.821 177.584 -0.021 0.000 1.210 139 A CA 1.829 53.834 52.037 -0.054 0.000 0.632 139 A CB -1.211 17.741 19.000 -0.079 0.000 0.843 139 A HN 0.413 nan 8.150 nan 0.000 0.448 140 L N -0.470 120.741 121.223 -0.020 0.000 2.211 140 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 140 L C 2.741 179.643 176.870 0.053 0.000 1.092 140 L CA 1.642 56.490 54.840 0.014 0.000 0.767 140 L CB -0.825 41.234 42.059 -0.000 0.000 0.894 140 L HN 0.425 nan 8.230 nan 0.000 0.437 141 S N -0.678 115.034 115.700 0.019 0.000 2.336 141 S HA -0.113 4.357 4.470 -0.000 0.000 0.216 141 S C 1.998 176.638 174.600 0.068 0.000 1.032 141 S CA 1.583 59.799 58.200 0.028 0.000 0.973 141 S CB -0.097 63.063 63.200 -0.066 0.000 0.888 141 S HN 0.438 nan 8.310 nan 0.000 0.455 142 T N 1.600 116.170 114.554 0.027 0.000 2.778 142 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 142 T C 1.847 176.598 174.700 0.084 0.000 1.050 142 T CA 1.342 63.465 62.100 0.040 0.000 1.137 142 T CB -0.926 67.942 68.868 0.000 0.000 0.860 142 T HN 0.511 nan 8.240 nan 0.000 0.468 143 G N 1.724 110.574 108.800 0.083 0.000 2.484 143 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 143 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 143 G C 1.454 176.465 174.900 0.184 0.000 1.219 143 G CA 0.597 45.770 45.100 0.122 0.000 0.791 143 G HN 0.457 nan 8.290 nan 0.000 0.550 144 L N 0.320 121.670 121.223 0.211 0.000 2.051 144 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 144 L C 3.038 180.012 176.870 0.173 0.000 1.076 144 L CA 0.815 55.804 54.840 0.248 0.000 0.758 144 L CB -0.758 41.520 42.059 0.364 0.000 0.890 144 L HN 0.118 nan 8.230 nan 0.000 0.433 145 V N -0.080 119.967 119.914 0.221 0.000 2.215 145 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 145 V C 2.229 178.470 176.094 0.244 0.000 1.054 145 V CA 2.433 64.896 62.300 0.273 0.000 1.012 145 V CB -0.807 31.169 31.823 0.255 0.000 0.639 145 V HN 0.335 nan 8.190 nan 0.000 0.448 146 F N 1.496 121.448 119.950 0.003 0.000 2.147 146 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 146 F C 2.223 178.074 175.800 0.085 0.000 1.084 146 F CA 1.357 59.313 58.000 -0.074 0.000 1.268 146 F CB -0.694 38.238 39.000 -0.114 0.000 1.009 146 F HN 0.086 nan 8.300 nan 0.000 0.486 147 A N 0.093 122.849 122.820 -0.106 0.000 2.070 147 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 147 A C 2.308 179.774 177.584 -0.197 0.000 1.159 147 A CA 1.576 53.530 52.037 -0.138 0.000 0.656 147 A CB -0.569 18.488 19.000 0.096 0.000 0.800 147 A HN 0.501 nan 8.150 nan 0.000 0.453 148 R N -2.270 118.158 120.500 -0.119 0.000 2.140 148 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 148 R C 1.660 177.851 176.300 -0.182 0.000 1.059 148 R CA 0.838 56.825 56.100 -0.188 0.000 1.000 148 R CB -0.304 29.877 30.300 -0.199 0.000 0.910 148 R HN 0.477 nan 8.270 nan 0.000 0.455 149 F N 1.393 121.153 119.950 -0.316 0.000 2.051 149 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 149 F C 2.523 178.092 175.800 -0.386 0.000 1.122 149 F CA 1.432 59.263 58.000 -0.281 0.000 1.201 149 F CB -0.845 38.063 39.000 -0.153 0.000 0.978 149 F HN 0.017 nan 8.300 nan 0.000 0.472 150 A N 0.281 122.844 122.820 -0.428 0.000 2.255 150 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 150 A C 1.149 178.606 177.584 -0.211 0.000 1.175 150 A CA 0.614 52.415 52.037 -0.393 0.000 0.682 150 A CB -1.073 17.579 19.000 -0.579 0.000 0.784 150 A HN 0.248 nan 8.150 nan 0.000 0.482 151 R N 0.868 121.240 120.500 -0.214 0.000 2.502 151 R HA 0.112 4.452 4.340 -0.000 0.000 0.292 151 R C -2.207 174.007 176.300 -0.144 0.000 0.998 151 R CA -1.052 54.939 56.100 -0.183 0.000 1.056 151 R CB -0.372 29.789 30.300 -0.231 0.000 0.939 151 R HN 0.331 nan 8.270 nan 0.000 0.411 152 P HA -0.113 nan 4.420 nan 0.000 0.269 152 P C -0.275 176.966 177.300 -0.099 0.000 1.200 152 P CA 0.338 63.391 63.100 -0.079 0.000 0.779 152 P CB 0.670 32.333 31.700 -0.060 0.000 0.841 153 R N 0.299 120.749 120.500 -0.083 0.000 2.446 153 R HA 0.324 4.664 4.340 -0.000 0.000 0.254 153 R C 0.765 177.013 176.300 -0.087 0.000 0.918 153 R CA -0.120 55.921 56.100 -0.098 0.000 1.069 153 R CB 0.739 30.984 30.300 -0.091 0.000 1.194 153 R HN 0.585 nan 8.270 nan 0.000 0.534 154 A N 1.168 123.946 122.820 -0.070 0.000 2.256 154 A HA 0.604 4.923 4.320 -0.000 0.000 0.318 154 A C -0.760 176.783 177.584 -0.069 0.000 1.103 154 A CA -0.300 51.694 52.037 -0.070 0.000 0.860 154 A CB 1.081 20.044 19.000 -0.061 0.000 1.182 154 A HN -0.008 nan 8.150 nan 0.000 0.501 155 K N 0.098 120.452 120.400 -0.077 0.000 2.525 155 K HA 0.613 4.933 4.320 -0.000 0.000 0.254 155 K C -2.020 174.527 176.600 -0.087 0.000 0.934 155 K CA -0.199 56.050 56.287 -0.065 0.000 0.802 155 K CB 1.046 33.506 32.500 -0.067 0.000 1.295 155 K HN 0.506 nan 8.250 nan 0.000 0.433 156 I N 5.281 125.816 120.570 -0.059 0.000 2.339 156 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 156 I C 0.036 176.058 176.117 -0.159 0.000 0.994 156 I CA -0.782 60.419 61.300 -0.165 0.000 1.191 156 I CB 1.424 39.321 38.000 -0.171 0.000 1.343 156 I HN 0.658 nan 8.210 nan 0.000 0.458 157 M N 5.257 124.702 119.600 -0.258 0.000 2.209 157 M HA 0.642 5.122 4.480 -0.000 0.000 0.355 157 M C -1.684 174.544 176.300 -0.119 0.000 1.171 157 M CA 0.039 55.285 55.300 -0.089 0.000 1.069 157 M CB 1.096 33.651 32.600 -0.075 0.000 1.622 157 M HN 0.179 nan 8.290 nan 0.000 0.459 158 F N 1.529 121.407 119.950 -0.121 0.000 2.538 158 F HA 0.722 5.249 4.527 -0.000 0.000 0.325 158 F C 0.368 176.088 175.800 -0.134 0.000 1.066 158 F CA -1.398 56.533 58.000 -0.115 0.000 0.946 158 F CB 1.711 40.486 39.000 -0.376 0.000 1.199 158 F HN 0.835 nan 8.300 nan 0.000 0.473 159 A N 1.491 124.357 122.820 0.076 0.000 2.526 159 A HA 0.405 4.725 4.320 -0.000 0.000 0.267 159 A C 1.754 179.433 177.584 0.158 0.000 1.095 159 A CA 0.399 52.393 52.037 -0.072 0.000 0.775 159 A CB -0.541 18.433 19.000 -0.042 0.000 1.036 159 A HN 1.093 nan 8.150 nan 0.000 0.510 160 R N 2.104 122.586 120.500 -0.030 0.000 2.267 160 R HA -0.181 4.159 4.340 -0.000 0.000 0.259 160 R C 0.416 176.555 176.300 -0.267 0.000 1.192 160 R CA 2.410 58.416 56.100 -0.156 0.000 1.013 160 R CB -1.362 28.695 30.300 -0.405 0.000 0.877 160 R HN 0.975 nan 8.270 nan 0.000 0.474 161 H N -2.705 116.453 119.070 0.147 0.000 2.679 161 H HA 0.666 5.222 4.556 -0.000 0.000 0.360 161 H C 0.198 175.369 175.328 -0.261 0.000 1.105 161 H CA -0.407 55.619 56.048 -0.036 0.000 1.196 161 H CB 2.094 31.789 29.762 -0.112 0.000 1.636 161 H HN 0.457 nan 8.280 nan 0.000 0.531 162 A N 2.250 124.813 122.820 -0.429 0.000 2.275 162 A HA 0.734 5.054 4.320 -0.000 0.000 0.282 162 A C -0.335 176.963 177.584 -0.477 0.000 1.275 162 A CA -0.064 51.586 52.037 -0.645 0.000 0.842 162 A CB 0.158 18.645 19.000 -0.856 0.000 1.280 162 A HN 0.755 nan 8.150 nan 0.000 0.508 163 I N -4.652 115.631 120.570 -0.480 0.000 2.800 163 I HA 0.569 4.739 4.170 -0.000 0.000 0.294 163 I C -1.578 174.264 176.117 -0.457 0.000 1.538 163 I CA -0.545 60.463 61.300 -0.488 0.000 1.010 163 I CB 1.715 39.427 38.000 -0.480 0.000 1.381 163 I HN 0.348 nan 8.210 nan 0.000 0.462 164 V N 5.316 124.923 119.914 -0.512 0.000 2.443 164 V HA 0.767 4.887 4.120 -0.000 0.000 0.293 164 V C -0.162 175.795 176.094 -0.228 0.000 1.021 164 V CA -0.357 61.675 62.300 -0.446 0.000 0.848 164 V CB 1.408 32.741 31.823 -0.817 0.000 0.998 164 V HN 1.020 nan 8.190 nan 0.000 0.424 165 R N 5.672 126.107 120.500 -0.109 0.000 2.905 165 R HA 0.735 5.075 4.340 -0.000 0.000 0.260 165 R C -3.128 173.212 176.300 0.067 0.000 1.086 165 R CA -2.049 54.051 56.100 -0.000 0.000 0.978 165 R CB 2.812 33.152 30.300 0.068 0.000 1.215 165 R HN 0.390 nan 8.270 nan 0.000 0.480 166 P HA 0.283 nan 4.420 nan 0.000 0.290 166 P C -1.687 175.745 177.300 0.220 0.000 1.276 166 P CA -0.190 62.998 63.100 0.147 0.000 0.808 166 P CB 0.536 32.319 31.700 0.139 0.000 0.966 167 F N 2.718 122.684 119.950 0.026 0.000 2.574 167 F HA 0.340 4.867 4.527 0.000 0.000 0.313 167 F C 0.917 176.732 175.800 0.024 0.000 1.130 167 F CA -0.610 57.406 58.000 0.026 0.000 0.936 167 F CB 1.354 40.366 39.000 0.021 0.000 1.219 167 F HN 0.439 nan 8.300 nan 0.000 0.445 168 N N 3.209 121.499 118.700 -0.683 0.000 2.628 168 N HA -0.282 4.458 4.740 -0.000 0.000 0.247 168 N C 0.483 175.915 175.510 -0.130 0.000 1.157 168 N CA 1.325 54.118 53.050 -0.429 0.000 0.729 168 N CB -0.625 37.608 38.487 -0.424 0.000 1.083 168 N HN 1.256 nan 8.380 nan 0.000 0.554 169 G N -1.994 106.769 108.800 -0.062 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 -0.001 0.000 1.288 169 G HN 0.667 nan 8.290 nan 0.000 0.396 170 R N -0.143 120.396 120.500 0.065 0.000 2.571 170 R HA 0.858 5.199 4.340 -0.000 0.000 0.259 170 R C 0.451 176.807 176.300 0.093 0.000 1.226 170 R CA 0.486 56.633 56.100 0.079 0.000 1.157 170 R CB -0.271 30.074 30.300 0.075 0.000 1.220 170 R HN 0.973 nan 8.270 nan 0.000 0.605 171 M N 1.861 121.510 119.600 0.082 0.000 2.185 171 M HA 0.349 4.829 4.480 -0.000 0.000 0.357 171 M C -0.158 176.155 176.300 0.022 0.000 1.260 171 M CA 0.283 55.624 55.300 0.067 0.000 1.124 171 M CB 1.323 33.968 32.600 0.077 0.000 1.600 171 M HN 0.917 nan 8.290 nan 0.000 0.467 172 T N 3.520 118.075 114.554 0.003 0.000 2.909 172 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 172 T C -1.020 173.614 174.700 -0.111 0.000 1.073 172 T CA -1.101 60.955 62.100 -0.074 0.000 0.999 172 T CB 1.169 70.013 68.868 -0.040 0.000 1.098 172 T HN 0.664 nan 8.240 nan 0.000 0.477 173 L N 2.170 123.315 121.223 -0.131 0.000 2.454 173 L HA 0.837 5.177 4.340 -0.000 0.000 0.256 173 L C -0.709 176.076 176.870 -0.141 0.000 1.136 173 L CA -0.708 54.035 54.840 -0.161 0.000 0.804 173 L CB 0.626 42.632 42.059 -0.087 0.000 1.181 173 L HN 0.906 nan 8.230 nan 0.000 0.469 174 M N 3.513 123.005 119.600 -0.179 0.000 2.365 174 M HA 0.501 4.981 4.480 -0.000 0.000 0.288 174 M C -1.555 174.655 176.300 -0.150 0.000 1.152 174 M CA -0.702 54.523 55.300 -0.124 0.000 0.948 174 M CB 2.093 34.681 32.600 -0.021 0.000 1.729 174 M HN 0.421 nan 8.290 nan 0.000 0.487 175 V N 0.367 120.152 119.914 -0.215 0.000 2.925 175 V HA 0.864 4.984 4.120 -0.000 0.000 0.311 175 V C -0.987 174.923 176.094 -0.307 0.000 1.104 175 V CA -0.812 61.310 62.300 -0.296 0.000 0.954 175 V CB 2.344 33.904 31.823 -0.438 0.000 1.022 175 V HN 1.017 nan 8.190 nan 0.000 0.427 176 R N 2.852 123.139 120.500 -0.355 0.000 2.514 176 R HA 0.899 5.239 4.340 -0.000 0.000 0.296 176 R C -1.164 175.089 176.300 -0.078 0.000 1.012 176 R CA 0.117 55.996 56.100 -0.368 0.000 0.897 176 R CB 1.789 31.633 30.300 -0.759 0.000 1.184 176 R HN 1.361 nan 8.270 nan 0.000 0.440 177 A N 2.523 125.317 122.820 -0.043 0.000 2.387 177 A HA 0.980 5.300 4.320 -0.000 0.000 0.298 177 A C -1.255 176.274 177.584 -0.091 0.000 1.165 177 A CA -0.246 51.760 52.037 -0.050 0.000 0.814 177 A CB 1.917 20.507 19.000 -0.683 0.000 1.357 177 A HN 1.101 nan 8.150 nan 0.000 0.443 178 A N 0.194 122.811 122.820 -0.338 0.000 2.608 178 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 178 A C -0.315 176.983 177.584 -0.477 0.000 1.066 178 A CA -0.574 51.192 52.037 -0.452 0.000 0.676 178 A CB 0.318 18.882 19.000 -0.727 0.000 1.277 178 A HN 0.939 nan 8.150 nan 0.000 0.413 179 N N -0.496 117.991 118.700 -0.355 0.000 2.178 179 N HA 0.329 5.069 4.740 -0.000 0.000 0.222 179 N C 0.684 175.995 175.510 -0.332 0.000 1.350 179 N CA 1.730 54.616 53.050 -0.275 0.000 0.874 179 N CB 0.216 38.589 38.487 -0.190 0.000 1.086 179 N HN 1.342 nan 8.380 nan 0.000 0.452 180 A N -0.844 121.842 122.820 -0.223 0.000 2.449 180 A HA 0.318 4.638 4.320 -0.000 0.000 0.238 180 A C 0.479 177.989 177.584 -0.124 0.000 1.009 180 A CA -0.281 51.635 52.037 -0.203 0.000 1.136 180 A CB 0.087 18.966 19.000 -0.201 0.000 1.152 180 A HN 0.733 nan 8.150 nan 0.000 0.469 181 R N -0.916 119.524 120.500 -0.100 0.000 4.290 181 R HA 0.093 4.433 4.340 -0.000 0.000 0.036 181 R C -0.713 175.551 176.300 -0.060 0.000 0.800 181 R CA -0.043 56.014 56.100 -0.073 0.000 2.409 181 R CB 0.060 30.314 30.300 -0.077 0.000 1.201 181 R HN 0.325 nan 8.270 nan 0.000 0.471 182 Q N 3.297 123.059 119.800 -0.063 0.000 2.454 182 Q HA 0.275 4.615 4.340 -0.000 0.000 0.255 182 Q C -1.038 174.927 176.000 -0.059 0.000 1.034 182 Q CA -0.819 54.954 55.803 -0.051 0.000 0.736 182 Q CB 1.466 30.179 28.738 -0.042 0.000 1.210 182 Q HN 0.215 nan 8.270 nan 0.000 0.500 183 N N 1.038 119.698 118.700 -0.067 0.000 2.081 183 N HA -0.114 4.626 4.740 -0.000 0.000 0.206 183 N C 0.455 175.923 175.510 -0.069 0.000 1.364 183 N CA 0.538 53.539 53.050 -0.083 0.000 0.867 183 N CB 0.081 38.508 38.487 -0.100 0.000 1.019 183 N HN 0.371 nan 8.380 nan 0.000 0.430 184 V N -5.818 114.048 119.914 -0.080 0.000 6.316 184 V HA 0.640 4.760 4.120 -0.000 0.000 0.299 184 V C -0.190 175.865 176.094 -0.065 0.000 1.651 184 V CA -0.413 61.854 62.300 -0.056 0.000 0.664 184 V CB 0.897 32.697 31.823 -0.038 0.000 1.471 184 V HN 0.969 nan 8.190 nan 0.000 0.398 185 I N 0.798 121.337 120.570 -0.052 0.000 2.431 185 I HA 0.484 4.654 4.170 -0.000 0.000 0.209 185 I C -0.801 175.303 176.117 -0.022 0.000 1.378 185 I CA 0.649 61.919 61.300 -0.051 0.000 1.537 185 I CB -0.289 37.713 38.000 0.003 0.000 2.033 185 I HN 1.334 nan 8.210 nan 0.000 0.335 186 A N 6.398 129.210 122.820 -0.013 0.000 2.284 186 A HA 0.950 5.270 4.320 -0.000 0.000 0.317 186 A C -0.278 177.363 177.584 0.096 0.000 1.120 186 A CA -0.446 51.629 52.037 0.062 0.000 0.900 186 A CB 1.237 20.314 19.000 0.127 0.000 1.319 186 A HN 0.601 nan 8.150 nan 0.000 0.494 187 E N -0.336 119.974 120.200 0.183 0.000 2.222 187 E HA 0.675 5.025 4.350 -0.000 0.000 0.267 187 E C -0.991 175.801 176.600 0.321 0.000 0.884 187 E CA -0.865 55.685 56.400 0.251 0.000 0.764 187 E CB 2.026 31.818 29.700 0.154 0.000 1.169 187 E HN 0.828 nan 8.360 nan 0.000 0.413 188 A N 3.568 126.636 122.820 0.414 0.000 2.356 188 A HA 0.579 4.899 4.320 -0.000 0.000 0.310 188 A C -0.561 177.119 177.584 0.159 0.000 1.075 188 A CA -0.839 51.340 52.037 0.236 0.000 0.746 188 A CB 1.226 20.279 19.000 0.087 0.000 1.221 188 A HN 0.621 nan 8.150 nan 0.000 0.443 189 R N 0.503 121.062 120.500 0.099 0.000 2.536 189 R HA 0.738 5.078 4.340 -0.000 0.000 0.279 189 R C -0.455 175.870 176.300 0.042 0.000 1.001 189 R CA -0.360 55.778 56.100 0.064 0.000 1.027 189 R CB 2.014 32.344 30.300 0.050 0.000 1.096 189 R HN 0.846 nan 8.270 nan 0.000 0.502 190 A N 2.993 125.819 122.820 0.010 0.000 2.411 190 A HA 0.385 4.705 4.320 -0.000 0.000 0.285 190 A C -0.985 176.573 177.584 -0.044 0.000 1.129 190 A CA -0.956 51.074 52.037 -0.011 0.000 0.736 190 A CB 0.939 19.919 19.000 -0.034 0.000 1.186 190 A HN 0.472 nan 8.150 nan 0.000 0.445 191 K N 1.308 121.702 120.400 -0.010 0.000 2.185 191 K HA 0.806 5.126 4.320 -0.000 0.000 0.240 191 K C -0.649 175.949 176.600 -0.004 0.000 0.983 191 K CA -0.738 55.547 56.287 -0.004 0.000 0.873 191 K CB 1.808 34.318 32.500 0.017 0.000 1.118 191 K HN 0.769 nan 8.250 nan 0.000 0.441 192 M N 0.309 119.911 119.600 0.003 0.000 2.326 192 M HA 0.402 4.882 4.480 -0.000 0.000 0.292 192 M C -1.627 174.688 176.300 0.025 0.000 1.081 192 M CA -0.195 55.115 55.300 0.016 0.000 0.919 192 M CB 2.192 34.797 32.600 0.009 0.000 1.634 192 M HN 0.513 nan 8.290 nan 0.000 0.451 193 R N 4.455 124.971 120.500 0.027 0.000 2.437 193 R HA 0.894 5.234 4.340 -0.000 0.000 0.310 193 R C -0.932 175.385 176.300 0.029 0.000 0.955 193 R CA -0.634 55.480 56.100 0.023 0.000 0.851 193 R CB 1.338 31.645 30.300 0.010 0.000 1.161 193 R HN 0.911 nan 8.270 nan 0.000 0.446 194 L N -0.714 120.523 121.223 0.024 0.000 2.218 194 L HA 1.028 5.368 4.340 -0.000 0.000 0.243 194 L C -0.360 176.516 176.870 0.010 0.000 1.132 194 L CA -1.132 53.720 54.840 0.019 0.000 1.052 194 L CB 1.457 43.534 42.059 0.029 0.000 1.599 194 L HN 0.661 nan 8.230 nan 0.000 0.468 207 M N 0.769 120.375 119.600 0.010 0.000 2.101 207 M HA 0.646 5.126 4.480 -0.000 0.000 0.340 207 M C -0.284 176.027 176.300 0.019 0.000 1.057 207 M CA -0.532 54.776 55.300 0.014 0.000 0.984 207 M CB 1.126 33.736 32.600 0.018 0.000 1.560 207 M HN 0.650 nan 8.290 nan 0.000 0.435 208 K N 4.963 125.373 120.400 0.017 0.000 2.183 208 K HA 0.389 4.709 4.320 -0.000 0.000 0.272 208 K C -0.521 176.102 176.600 0.038 0.000 1.113 208 K CA -0.319 55.981 56.287 0.022 0.000 0.949 208 K CB 0.375 32.884 32.500 0.014 0.000 1.365 208 K HN 0.684 nan 8.250 nan 0.000 0.420 209 I N 2.620 123.217 120.570 0.045 0.000 2.556 209 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 209 I C 0.750 176.917 176.117 0.084 0.000 1.114 209 I CA -0.235 61.104 61.300 0.066 0.000 1.418 209 I CB 0.232 38.267 38.000 0.058 0.000 1.394 209 I HN 0.540 nan 8.210 nan 0.000 0.552 210 H N 5.681 124.749 119.070 -0.005 0.000 3.291 210 H HA 0.050 4.606 4.556 -0.000 0.000 0.256 210 H C -0.332 174.982 175.328 -0.024 0.000 1.315 210 H CA -0.031 56.009 56.048 -0.014 0.000 1.521 210 H CB -0.258 29.499 29.762 -0.007 0.000 1.621 210 H HN 0.421 nan 8.280 nan 0.000 0.498 211 D N 4.342 124.607 120.400 -0.225 0.000 2.277 211 D HA -0.050 4.590 4.640 -0.000 0.000 0.249 211 D C 0.599 176.623 176.300 -0.459 0.000 1.134 211 D CA -0.684 53.118 54.000 -0.329 0.000 0.863 211 D CB 0.762 41.363 40.800 -0.332 0.000 1.143 211 D HN 0.568 nan 8.370 nan 0.000 0.458 212 L N 3.632 124.624 121.223 -0.384 0.000 7.177 212 L HA -0.191 4.149 4.340 -0.000 0.000 0.277 212 L C 0.052 176.863 176.870 -0.098 0.000 1.684 212 L CA 0.927 55.644 54.840 -0.205 0.000 0.613 212 L CB -1.471 40.613 42.059 0.040 0.000 1.394 212 L HN 0.519 nan 8.230 nan 0.000 0.280 213 K N -0.104 120.198 120.400 -0.163 0.000 6.121 213 K HA -0.232 4.088 4.320 -0.000 0.000 0.674 213 K C 0.339 176.940 176.600 0.000 0.000 2.018 213 K CA 0.235 56.509 56.287 -0.022 0.000 1.539 213 K CB -0.321 32.260 32.500 0.134 0.000 1.825 213 K HN 0.126 nan 8.250 nan 0.000 0.297 214 L N 3.664 124.852 121.223 -0.059 0.000 4.052 214 L HA -0.091 4.249 4.340 -0.000 0.000 0.269 214 L C 1.369 178.212 176.870 -0.046 0.000 1.360 214 L CA 1.299 56.103 54.840 -0.059 0.000 1.006 214 L CB -0.615 41.403 42.059 -0.069 0.000 1.461 214 L HN 0.622 nan 8.230 nan 0.000 0.407 215 V N -5.908 114.049 119.914 0.072 0.000 3.356 215 V HA 0.252 4.372 4.120 -0.000 0.000 0.274 215 V C 2.241 178.426 176.094 0.153 0.000 1.631 215 V CA 0.429 62.848 62.300 0.198 0.000 1.025 215 V CB -0.110 31.925 31.823 0.354 0.000 0.840 215 V HN 0.170 nan 8.190 nan 0.000 0.419 216 R N 1.763 122.347 120.500 0.141 0.000 2.338 216 R HA -0.350 3.990 4.340 -0.000 0.000 0.272 216 R C 1.468 177.771 176.300 0.004 0.000 1.180 216 R CA 3.104 59.274 56.100 0.116 0.000 1.020 216 R CB -2.484 27.931 30.300 0.191 0.000 0.885 216 R HN 0.900 nan 8.270 nan 0.000 0.488 217 N N -1.757 116.952 118.700 0.016 0.000 2.368 217 N HA 0.072 4.812 4.740 -0.000 0.000 0.178 217 N C 0.366 175.836 175.510 -0.066 0.000 1.021 217 N CA 0.583 53.629 53.050 -0.006 0.000 0.875 217 N CB 0.478 38.989 38.487 0.039 0.000 1.020 217 N HN 0.592 nan 8.380 nan 0.000 0.433 218 E N -0.314 119.877 120.200 -0.014 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 0.108 0.000 0.893 218 E CA -0.378 56.006 56.400 -0.027 0.000 0.798 218 E CB 0.574 30.297 29.700 0.038 0.000 1.245 218 E HN 0.151 nan 8.360 nan 0.000 0.410 219 H N 2.471 121.649 119.070 0.181 0.000 2.495 219 H HA 0.133 4.689 4.556 -0.000 0.000 0.287 219 H C -1.820 173.676 175.328 0.280 0.000 1.033 219 H CA 0.265 56.447 56.048 0.224 0.000 1.307 219 H CB -0.429 29.417 29.762 0.140 0.000 1.401 219 H HN 0.377 nan 8.280 nan 0.000 0.555 220 P HA 0.415 nan 4.420 nan 0.000 0.327 220 P C -0.433 176.460 177.300 -0.680 0.000 1.165 220 P CA -0.591 62.438 63.100 -0.118 0.000 0.749 220 P CB 2.461 34.137 31.700 -0.040 0.000 1.763 221 I N -3.356 116.905 120.570 -0.515 0.000 1.597 221 I HA 0.110 4.280 4.170 -0.000 0.000 0.313 221 I C -1.613 174.353 176.117 -0.251 0.000 3.135 221 I CA -0.639 60.330 61.300 -0.550 0.000 1.035 221 I CB 0.258 37.522 38.000 -1.227 0.000 2.496 221 I HN 0.176 nan 8.210 nan 0.000 0.694 222 F N 5.931 125.693 119.950 -0.314 0.000 2.732 222 F HA 0.500 5.027 4.527 -0.000 0.000 0.312 222 F C -0.223 175.477 175.800 -0.166 0.000 1.240 222 F CA -0.579 57.308 58.000 -0.188 0.000 1.211 222 F CB 0.080 39.000 39.000 -0.133 0.000 1.331 222 F HN 0.326 nan 8.300 nan 0.000 0.537 223 L N 3.582 124.596 121.223 -0.349 0.000 2.806 223 L HA -0.032 4.308 4.340 -0.000 0.000 0.282 223 L C -0.724 175.924 176.870 -0.371 0.000 1.166 223 L CA 1.036 55.697 54.840 -0.298 0.000 0.969 223 L CB -0.133 41.840 42.059 -0.144 0.000 1.304 223 L HN 0.661 nan 8.230 nan 0.000 0.474 224 L N 5.951 126.992 121.223 -0.303 0.000 2.305 224 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 224 L C -0.130 176.671 176.870 -0.115 0.000 1.347 224 L CA 0.054 54.752 54.840 -0.237 0.000 0.660 224 L CB 0.487 42.324 42.059 -0.369 0.000 0.899 224 L HN 0.813 nan 8.230 nan 0.000 0.538 225 G N 0.027 108.799 108.800 -0.047 0.000 2.992 225 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.677 225 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.677 225 G C -1.729 173.242 174.900 0.118 0.000 1.191 225 G CA -0.795 44.329 45.100 0.041 0.000 1.178 225 G HN 0.195 nan 8.290 nan 0.000 0.506 226 W N 3.671 124.924 121.300 -0.078 0.000 2.656 226 W HA 0.716 5.376 4.660 -0.000 0.000 0.327 226 W C -0.931 175.548 176.519 -0.067 0.000 1.041 226 W CA -1.915 55.391 57.345 -0.065 0.000 1.229 226 W CB 1.679 31.095 29.460 -0.074 0.000 1.397 226 W HN 0.326 nan 8.180 nan 0.000 0.479 227 N N 6.190 125.139 118.700 0.414 0.000 2.898 227 N HA 0.206 4.946 4.740 -0.000 0.000 0.245 227 N C -0.608 174.828 175.510 -0.123 0.000 1.185 227 N CA -0.189 52.858 53.050 -0.006 0.000 0.879 227 N CB 0.383 38.878 38.487 0.014 0.000 1.157 227 N HN 0.384 nan 8.380 nan 0.000 0.503 228 M N 2.896 122.195 119.600 -0.502 0.000 2.268 228 M HA 0.158 4.638 4.480 -0.000 0.000 0.349 228 M C 0.262 176.438 176.300 -0.207 0.000 1.485 228 M CA 0.664 55.688 55.300 -0.461 0.000 1.094 228 M CB 0.249 32.440 32.600 -0.682 0.000 1.843 228 M HN 0.336 nan 8.290 nan 0.000 0.460 229 M N 1.977 121.524 119.600 -0.089 0.000 2.622 229 M HA 0.608 5.088 4.480 -0.000 0.000 0.276 229 M C -1.171 175.156 176.300 0.045 0.000 1.265 229 M CA -0.960 54.300 55.300 -0.066 0.000 0.850 229 M CB 2.586 35.092 32.600 -0.157 0.000 1.720 229 M HN 0.627 nan 8.290 nan 0.000 0.465 230 H N 0.400 119.419 119.070 -0.085 0.000 2.947 230 H HA 0.513 5.069 4.556 -0.000 0.000 0.354 230 H C -2.130 173.189 175.328 -0.015 0.000 1.085 230 H CA -0.636 55.388 56.048 -0.039 0.000 1.253 230 H CB 1.932 31.674 29.762 -0.032 0.000 1.757 230 H HN 0.718 nan 8.280 nan 0.000 0.523 231 V N 6.110 125.825 119.914 -0.331 0.000 2.673 231 V HA -0.027 4.093 4.120 -0.000 0.000 0.303 231 V C 1.551 177.290 176.094 -0.592 0.000 1.046 231 V CA 0.273 62.384 62.300 -0.315 0.000 1.126 231 V CB 0.628 32.391 31.823 -0.100 0.000 0.934 231 V HN 0.693 nan 8.190 nan 0.000 0.487 232 I N 3.724 124.118 120.570 -0.294 0.000 3.864 232 I HA 0.104 4.274 4.170 -0.000 0.000 0.326 232 I C 0.632 176.818 176.117 0.115 0.000 1.444 232 I CA -0.360 60.862 61.300 -0.130 0.000 1.195 232 I CB -0.463 37.536 38.000 -0.002 0.000 1.124 232 I HN 0.747 nan 8.210 nan 0.000 0.407 233 D N 1.406 121.832 120.400 0.043 0.000 2.346 233 D HA 0.001 4.641 4.640 -0.000 0.000 0.249 233 D C 1.514 177.748 176.300 -0.111 0.000 1.308 233 D CA 0.554 54.586 54.000 0.053 0.000 0.987 233 D CB 0.427 41.224 40.800 -0.004 0.000 1.114 233 D HN 0.188 nan 8.370 nan 0.000 0.529 234 E N 0.149 120.093 120.200 -0.427 0.000 2.055 234 E HA -0.323 4.027 4.350 -0.000 0.000 0.209 234 E C 1.982 178.375 176.600 -0.346 0.000 1.036 234 E CA 3.581 59.524 56.400 -0.761 0.000 0.849 234 E CB -1.692 27.698 29.700 -0.517 0.000 0.767 234 E HN 0.646 nan 8.360 nan 0.000 0.461 235 S N 0.087 115.689 115.700 -0.164 0.000 2.414 235 S HA -0.197 4.273 4.470 -0.000 0.000 0.241 235 S C 1.683 176.285 174.600 0.004 0.000 1.079 235 S CA 1.350 59.517 58.200 -0.055 0.000 1.087 235 S CB -0.930 62.266 63.200 -0.007 0.000 0.927 235 S HN 0.770 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 0.313 4.783 4.470 -0.000 0.000 0.278 236 S C -1.924 172.776 174.600 0.167 0.000 1.333 236 S CA -1.326 56.975 58.200 0.168 0.000 1.048 236 S CB 0.925 64.296 63.200 0.284 0.000 0.900 236 S HN 0.171 nan 8.310 nan 0.000 0.505 237 P HA 0.165 nan 4.420 nan 0.000 0.241 237 P C 0.498 177.910 177.300 0.185 0.000 1.191 237 P CA 0.456 63.645 63.100 0.149 0.000 0.771 237 P CB 0.169 31.929 31.700 0.100 0.000 0.929 238 L N -1.649 119.712 121.223 0.231 0.000 2.728 238 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 238 L C 0.728 177.752 176.870 0.256 0.000 1.197 238 L CA -0.632 54.342 54.840 0.223 0.000 0.992 238 L CB -0.354 41.843 42.059 0.230 0.000 1.263 238 L HN -0.000 nan 8.230 nan 0.000 0.484 239 F N 0.915 120.921 119.950 0.093 0.000 2.444 239 F HA 0.186 4.713 4.527 -0.000 0.000 0.297 239 F C 1.661 177.502 175.800 0.069 0.000 1.295 239 F CA 0.094 58.136 58.000 0.071 0.000 1.286 239 F CB 0.281 39.313 39.000 0.054 0.000 1.298 239 F HN 0.089 nan 8.300 nan 0.000 0.531 240 G N 3.115 111.434 108.800 -0.803 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 -0.387 174.418 174.900 -0.157 0.000 0.368 240 G CA 0.858 45.652 45.100 -0.510 0.000 1.095 240 G HN 0.770 nan 8.290 nan 0.000 0.437 241 E N 0.502 120.653 120.200 -0.082 0.000 2.290 241 E HA 0.568 4.918 4.350 -0.000 0.000 0.274 241 E C 0.187 176.768 176.600 -0.031 0.000 0.889 241 E CA -0.725 55.672 56.400 -0.003 0.000 0.760 241 E CB 1.507 31.259 29.700 0.086 0.000 1.206 241 E HN 0.354 nan 8.360 nan 0.000 0.419 242 T N 0.598 115.107 114.554 -0.075 0.000 2.950 242 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 242 T C -2.082 172.568 174.700 -0.083 0.000 1.035 242 T CA -2.035 59.947 62.100 -0.197 0.000 1.028 242 T CB 1.522 70.267 68.868 -0.205 0.000 1.109 242 T HN 0.172 nan 8.240 nan 0.000 0.514 243 P HA -0.017 nan 4.420 nan 0.000 0.220 243 P C 1.542 178.895 177.300 0.088 0.000 1.144 243 P CA 1.818 64.972 63.100 0.089 0.000 0.800 243 P CB -0.131 31.529 31.700 -0.068 0.000 0.772 244 E N -0.722 119.467 120.200 -0.017 0.000 2.170 244 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 244 E C 2.134 178.717 176.600 -0.029 0.000 0.981 244 E CA 1.184 57.572 56.400 -0.018 0.000 0.830 244 E CB -1.285 28.389 29.700 -0.044 0.000 0.775 244 E HN 0.138 nan 8.360 nan 0.000 0.470 245 S N -0.271 115.413 115.700 -0.026 0.000 2.348 245 S HA -0.070 4.400 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 1.260 59.449 58.200 -0.019 0.000 1.010 245 S CB -0.414 62.779 63.200 -0.011 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 2.890 179.642 176.870 -0.197 0.000 1.077 246 L CA 1.413 56.254 54.840 0.002 0.000 0.765 246 L CB -1.193 40.952 42.059 0.143 0.000 0.888 246 L HN 0.425 nan 8.230 nan 0.000 0.433 247 A N 0.824 123.399 122.820 -0.409 0.000 1.971 247 A HA -0.384 3.936 4.320 -0.000 0.000 0.231 247 A C 2.127 179.453 177.584 -0.430 0.000 1.546 247 A CA 2.914 54.425 52.037 -0.876 0.000 0.716 247 A CB -1.116 17.704 19.000 -0.301 0.000 0.839 247 A HN 0.756 nan 8.150 nan 0.000 0.513 248 E N -1.267 118.811 120.200 -0.204 0.000 2.216 248 E HA 0.135 4.485 4.350 -0.000 0.000 0.192 248 E C 1.526 178.069 176.600 -0.094 0.000 0.988 248 E CA 0.850 57.180 56.400 -0.116 0.000 0.834 248 E CB -0.529 29.131 29.700 -0.067 0.000 0.772 248 E HN 0.445 nan 8.360 nan 0.000 0.479 249 G N 0.923 109.665 108.800 -0.097 0.000 3.383 249 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.251 249 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.251 249 G C 0.522 175.392 174.900 -0.050 0.000 1.203 249 G CA -0.095 44.973 45.100 -0.053 0.000 0.852 249 G HN 0.239 nan 8.290 nan 0.000 0.531 250 R N -1.351 119.097 120.500 -0.085 0.000 3.913 250 R HA -0.237 4.103 4.340 -0.000 0.000 0.308 250 R C 1.031 177.334 176.300 0.006 0.000 1.225 250 R CA 0.250 56.326 56.100 -0.040 0.000 0.869 250 R CB -1.873 28.421 30.300 -0.011 0.000 1.266 250 R HN 0.676 nan 8.270 nan 0.000 0.534 251 A N 0.722 123.537 122.820 -0.008 0.000 2.615 251 A HA 0.084 4.404 4.320 -0.000 0.000 0.240 251 A C 0.449 178.097 177.584 0.105 0.000 1.003 251 A CA 1.172 53.241 52.037 0.054 0.000 0.778 251 A CB 0.070 19.116 19.000 0.076 0.000 0.907 251 A HN 0.423 nan 8.150 nan 0.000 0.507 252 M N 1.811 121.458 119.600 0.078 0.000 2.386 252 M HA 0.392 4.872 4.480 -0.000 0.000 0.293 252 M C -1.233 175.113 176.300 0.076 0.000 1.120 252 M CA -0.639 54.705 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 4.218 125.519 121.223 0.131 0.000 2.265 253 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 253 L C -1.625 175.337 176.870 0.154 0.000 1.033 253 L CA -0.034 54.920 54.840 0.190 0.000 0.814 253 L CB 0.816 43.068 42.059 0.322 0.000 1.203 253 L HN 0.614 nan 8.230 nan 0.000 0.423 254 L N 5.625 126.885 121.223 0.062 0.000 2.333 254 L HA 0.694 5.034 4.340 -0.000 0.000 0.280 254 L C -0.784 176.083 176.870 -0.004 0.000 1.004 254 L CA -0.620 54.187 54.840 -0.055 0.000 0.820 254 L CB 2.036 44.052 42.059 -0.071 0.000 1.247 254 L HN 0.337 nan 8.230 nan 0.000 0.416 255 V N 4.894 124.760 119.914 -0.080 0.000 2.876 255 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 255 V C -0.693 175.390 176.094 -0.018 0.000 1.085 255 V CA -0.536 61.783 62.300 0.031 0.000 0.945 255 V CB 2.380 34.358 31.823 0.260 0.000 1.017 255 V HN 0.740 nan 8.190 nan 0.000 0.428 256 M N 6.531 126.173 119.600 0.069 0.000 2.255 256 M HA 0.569 5.049 4.480 -0.000 0.000 0.275 256 M C -2.307 174.076 176.300 0.140 0.000 1.050 256 M CA -0.234 55.126 55.300 0.099 0.000 0.978 256 M CB 1.760 34.384 32.600 0.040 0.000 1.761 256 M HN 0.563 nan 8.290 nan 0.000 0.479 257 I N 3.204 123.893 120.570 0.198 0.000 2.498 257 I HA 0.480 4.650 4.170 -0.000 0.000 0.301 257 I C -0.175 176.030 176.117 0.147 0.000 0.984 257 I CA -0.345 61.067 61.300 0.186 0.000 1.204 257 I CB 1.860 39.962 38.000 0.171 0.000 1.362 257 I HN 0.677 nan 8.210 nan 0.000 0.471 258 E N 3.923 124.205 120.200 0.138 0.000 2.290 258 E HA 0.688 5.038 4.350 -0.000 0.000 0.274 258 E C -1.412 175.239 176.600 0.085 0.000 0.889 258 E CA -0.603 55.852 56.400 0.092 0.000 0.760 258 E CB 2.276 32.022 29.700 0.076 0.000 1.206 258 E HN 0.808 nan 8.360 nan 0.000 0.419 259 G N 1.419 110.253 108.800 0.056 0.000 2.677 259 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 259 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 259 G C -1.241 173.672 174.900 0.022 0.000 1.435 259 G CA -0.666 44.458 45.100 0.039 0.000 0.826 259 G HN 0.482 nan 8.290 nan 0.000 0.491 260 S N -0.611 115.098 115.700 0.016 0.000 2.525 260 S HA 0.547 5.017 4.470 -0.000 0.000 0.290 260 S C -0.679 173.923 174.600 0.003 0.000 1.152 260 S CA -0.771 57.436 58.200 0.011 0.000 1.072 260 S CB 1.963 65.172 63.200 0.014 0.000 1.027 260 S HN 0.818 nan 8.310 nan 0.000 0.500 261 D N 0.871 121.271 120.400 0.000 0.000 2.393 261 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 261 D C 0.779 177.080 176.300 0.003 0.000 1.192 261 D CA -0.433 53.564 54.000 -0.005 0.000 0.882 261 D CB 0.424 41.218 40.800 -0.011 0.000 1.038 261 D HN 0.608 nan 8.370 nan 0.000 0.499 262 E N 1.731 121.933 120.200 0.004 0.000 2.187 262 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 262 E C 1.307 177.914 176.600 0.012 0.000 1.004 262 E CA 1.357 57.763 56.400 0.010 0.000 0.813 262 E CB -0.001 29.706 29.700 0.011 0.000 0.736 262 E HN 0.519 nan 8.360 nan 0.000 0.468 263 T N -0.447 114.113 114.554 0.010 0.000 2.995 263 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 263 T C 1.307 176.022 174.700 0.024 0.000 1.091 263 T CA 1.435 63.544 62.100 0.015 0.000 1.128 263 T CB 0.094 68.968 68.868 0.010 0.000 0.891 263 T HN 0.160 nan 8.240 nan 0.000 0.492 264 T N -0.529 114.039 114.554 0.023 0.000 3.130 264 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 264 T C 1.210 175.927 174.700 0.030 0.000 0.936 264 T CA 0.220 62.341 62.100 0.034 0.000 0.897 264 T CB 0.435 69.324 68.868 0.034 0.000 1.178 264 T HN 0.239 nan 8.240 nan 0.000 0.543 265 A N 1.503 124.336 122.820 0.021 0.000 2.910 265 A HA -0.261 4.059 4.320 -0.000 0.000 0.267 265 A C 0.497 178.091 177.584 0.018 0.000 1.310 265 A CA 1.155 53.204 52.037 0.019 0.000 0.934 265 A CB -2.037 16.976 19.000 0.022 0.000 1.057 265 A HN 0.665 nan 8.150 nan 0.000 0.742 266 Q N -0.521 119.288 119.800 0.015 0.000 2.327 266 Q HA 0.466 4.806 4.340 -0.000 0.000 0.254 266 Q C 0.089 176.093 176.000 0.007 0.000 0.952 266 Q CA 0.206 56.016 55.803 0.010 0.000 0.884 266 Q CB 1.848 30.587 28.738 0.003 0.000 1.224 266 Q HN 0.897 nan 8.270 nan 0.000 0.422 267 V N 5.112 125.031 119.914 0.008 0.000 2.318 267 V HA 0.402 4.522 4.120 -0.000 0.000 0.271 267 V C -0.508 175.590 176.094 0.007 0.000 1.030 267 V CA -0.504 61.802 62.300 0.010 0.000 0.844 267 V CB 0.406 32.238 31.823 0.015 0.000 1.015 267 V HN 0.760 nan 8.190 nan 0.000 0.460 268 M N 5.869 125.472 119.600 0.005 0.000 2.227 268 M HA 0.717 5.197 4.480 -0.000 0.000 0.335 268 M C -0.766 175.543 176.300 0.015 0.000 1.053 268 M CA -0.688 54.612 55.300 0.001 0.000 0.973 268 M CB 1.675 34.267 32.600 -0.013 0.000 1.623 268 M HN 0.699 nan 8.290 nan 0.000 0.434 269 Q N 2.849 122.661 119.800 0.020 0.000 2.306 269 Q HA 0.935 5.275 4.340 -0.000 0.000 0.265 269 Q C -1.599 174.429 176.000 0.045 0.000 1.022 269 Q CA -0.891 54.936 55.803 0.040 0.000 0.853 269 Q CB 2.177 30.938 28.738 0.038 0.000 1.327 269 Q HN 0.879 nan 8.270 nan 0.000 0.449 270 A N 2.148 125.022 122.820 0.090 0.000 2.454 270 A HA 0.855 5.175 4.320 -0.000 0.000 0.302 270 A C -1.013 176.649 177.584 0.131 0.000 1.079 270 A CA -1.034 51.070 52.037 0.113 0.000 0.731 270 A CB 1.581 20.689 19.000 0.179 0.000 1.299 270 A HN 0.806 nan 8.150 nan 0.000 0.413 271 R N -0.143 120.356 120.500 -0.000 0.000 2.912 271 R HA 0.773 5.113 4.340 -0.000 0.000 0.262 271 R C -1.451 174.577 176.300 -0.455 0.000 1.057 271 R CA -0.854 55.149 56.100 -0.162 0.000 0.981 271 R CB 1.863 32.077 30.300 -0.143 0.000 1.201 271 R HN 0.862 nan 8.270 nan 0.000 0.484 272 H N -0.458 118.116 119.070 -0.826 0.000 3.129 272 H HA 0.507 5.063 4.556 -0.000 0.000 0.342 272 H C -1.960 172.735 175.328 -1.056 0.000 1.092 272 H CA -0.293 55.070 56.048 -1.142 0.000 1.310 272 H CB 1.755 30.258 29.762 -2.098 0.000 1.932 272 H HN 0.815 nan 8.280 nan 0.000 0.507 273 A N 3.884 125.778 122.820 -1.543 0.000 2.342 273 A HA 0.540 4.860 4.320 -0.000 0.000 0.323 273 A C -1.305 175.598 177.584 -1.135 0.000 1.125 273 A CA -0.695 50.707 52.037 -1.058 0.000 0.785 273 A CB 1.037 19.694 19.000 -0.571 0.000 1.221 273 A HN 0.495 nan 8.150 nan 0.000 0.463 274 W N 1.524 122.656 121.300 -0.280 0.000 2.529 274 W HA 0.370 5.030 4.660 0.000 0.000 0.321 274 W C -0.282 176.172 176.519 -0.107 0.000 1.047 274 W CA -0.580 56.666 57.345 -0.166 0.000 1.216 274 W CB 1.293 30.697 29.460 -0.095 0.000 1.357 274 W HN 0.748 nan 8.180 nan 0.000 0.489 275 E N 2.492 122.754 120.200 0.103 0.000 2.283 275 E HA -0.034 4.316 4.350 -0.000 0.000 0.278 275 E C 1.606 178.237 176.600 0.052 0.000 1.027 275 E CA -0.262 56.179 56.400 0.070 0.000 0.843 275 E CB 0.963 30.673 29.700 0.016 0.000 1.062 275 E HN 0.425 nan 8.360 nan 0.000 0.401 276 H N 3.690 122.803 119.070 0.072 0.000 2.337 276 H HA -0.272 4.284 4.556 -0.000 0.000 0.288 276 H C 0.979 176.354 175.328 0.078 0.000 1.117 276 H CA 2.238 58.331 56.048 0.074 0.000 1.205 276 H CB -0.224 29.585 29.762 0.078 0.000 1.353 276 H HN 0.655 nan 8.280 nan 0.000 0.480 277 D N 0.045 119.863 120.400 -0.971 0.000 2.378 277 D HA -0.082 4.558 4.640 -0.000 0.000 0.227 277 D C 1.132 177.320 176.300 -0.185 0.000 1.012 277 D CA 0.715 54.377 54.000 -0.562 0.000 0.905 277 D CB -0.257 40.192 40.800 -0.586 0.000 0.895 277 D HN 0.404 nan 8.370 nan 0.000 0.532 278 D N -0.028 120.314 120.400 -0.097 0.000 2.355 278 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 278 D C 0.647 176.916 176.300 -0.052 0.000 1.010 278 D CA -0.021 54.007 54.000 0.046 0.000 0.875 278 D CB 0.564 41.474 40.800 0.183 0.000 0.966 278 D HN 0.331 nan 8.370 nan 0.000 0.512 279 I N 2.710 123.184 120.570 -0.161 0.000 2.471 279 I HA 0.001 4.171 4.170 -0.000 0.000 0.294 279 I C 0.320 176.160 176.117 -0.460 0.000 1.123 279 I CA 0.211 61.287 61.300 -0.374 0.000 1.336 279 I CB 0.025 37.746 38.000 -0.464 0.000 1.430 279 I HN -0.378 nan 8.210 nan 0.000 0.533 280 R N 5.448 125.675 120.500 -0.456 0.000 2.248 280 R HA 0.198 4.538 4.340 -0.000 0.000 0.328 280 R C -0.830 175.070 176.300 -0.666 0.000 1.067 280 R CA -0.474 55.314 56.100 -0.520 0.000 0.924 280 R CB 0.585 30.544 30.300 -0.570 0.000 1.013 280 R HN 0.416 nan 8.270 nan 0.000 0.454 281 W N 1.990 123.028 121.300 -0.436 0.000 2.126 281 W HA 0.047 4.707 4.660 -0.000 0.000 0.346 281 W C 0.944 177.352 176.519 -0.184 0.000 1.279 281 W CA 0.164 57.331 57.345 -0.297 0.000 1.259 281 W CB 0.330 29.710 29.460 -0.134 0.000 1.133 281 W HN 0.582 nan 8.180 nan 0.000 0.592 282 H N 0.299 119.521 119.070 0.253 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 1.533 57.718 56.048 0.230 0.000 1.135 282 H CB -1.548 28.341 29.762 0.212 0.000 1.437 282 H HN 0.627 nan 8.280 nan 0.000 0.404 283 H N -0.818 118.272 119.070 0.033 0.000 3.513 283 H HA 0.714 5.270 4.556 -0.000 0.000 0.278 283 H C 1.042 176.326 175.328 -0.074 0.000 1.683 283 H CA -0.743 55.281 56.048 -0.040 0.000 1.552 283 H CB 2.132 31.812 29.762 -0.136 0.000 1.474 283 H HN 0.287 nan 8.280 nan 0.000 0.870 284 R N -0.287 120.235 120.500 0.038 0.000 2.752 284 R HA 0.187 4.527 4.340 -0.000 0.000 0.277 284 R C -2.196 174.030 176.300 -0.122 0.000 1.024 284 R CA -0.740 55.346 56.100 -0.025 0.000 0.866 284 R CB 0.583 30.924 30.300 0.067 0.000 1.278 284 R HN 0.459 nan 8.270 nan 0.000 0.473 285 Y N 0.777 121.088 120.300 0.017 0.000 2.320 285 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 285 Y C 0.781 176.699 175.900 0.030 0.000 1.055 285 Y CA -0.344 57.762 58.100 0.009 0.000 1.143 285 Y CB 1.910 40.364 38.460 -0.009 0.000 1.193 285 Y HN 0.422 nan 8.280 nan 0.000 0.477 286 V N 3.926 123.935 119.914 0.158 0.000 2.720 286 V HA -0.042 4.078 4.120 -0.000 0.000 0.307 286 V C 0.324 176.505 176.094 0.145 0.000 1.071 286 V CA -0.431 61.938 62.300 0.116 0.000 1.199 286 V CB 0.229 32.108 31.823 0.095 0.000 0.900 286 V HN 0.717 nan 8.190 nan 0.000 0.494 287 D N 3.942 124.408 120.400 0.111 0.000 2.390 287 D HA 0.138 4.778 4.640 -0.000 0.000 0.236 287 D C 0.722 177.080 176.300 0.098 0.000 1.189 287 D CA 0.424 54.487 54.000 0.104 0.000 0.887 287 D CB 1.423 42.270 40.800 0.077 0.000 1.198 287 D HN 0.660 nan 8.370 nan 0.000 0.444 288 L N 0.237 121.513 121.223 0.089 0.000 2.840 288 L HA 0.168 4.508 4.340 -0.000 0.000 0.249 288 L C 0.994 177.865 176.870 0.003 0.000 1.119 288 L CA 0.077 54.958 54.840 0.067 0.000 0.930 288 L CB 0.214 42.342 42.059 0.114 0.000 1.295 288 L HN 0.194 nan 8.230 nan 0.000 0.534 297 H N -0.048 118.993 119.070 -0.049 0.000 2.851 297 H HA 0.893 5.449 4.556 -0.000 0.000 0.372 297 H C -1.131 174.127 175.328 -0.116 0.000 1.158 297 H CA -0.748 55.249 56.048 -0.086 0.000 1.159 297 H CB 1.261 30.976 29.762 -0.079 0.000 1.757 297 H HN 0.898 nan 8.280 nan 0.000 0.546 298 I N 2.313 122.758 120.570 -0.208 0.000 2.406 298 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 298 I C -0.763 175.082 176.117 -0.454 0.000 0.999 298 I CA -0.650 60.457 61.300 -0.321 0.000 1.124 298 I CB 1.936 39.679 38.000 -0.427 0.000 1.289 298 I HN 0.681 nan 8.210 nan 0.000 0.441 299 D N 5.960 126.179 120.400 -0.302 0.000 2.427 299 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 299 D C 0.352 176.565 176.300 -0.146 0.000 1.076 299 D CA -0.246 53.615 54.000 -0.231 0.000 0.849 299 D CB 0.857 41.604 40.800 -0.088 0.000 1.052 299 D HN 0.451 nan 8.370 nan 0.000 0.515 300 Y N 1.403 121.695 120.300 -0.012 0.000 2.439 300 Y HA -0.200 4.350 4.550 -0.000 0.000 0.292 300 Y C 2.724 178.680 175.900 0.094 0.000 1.130 300 Y CA 0.935 59.035 58.100 0.000 0.000 1.254 300 Y CB 0.143 38.526 38.460 -0.129 0.000 1.000 300 Y HN 0.466 nan 8.280 nan 0.000 0.554 301 T N -0.510 114.149 114.554 0.175 0.000 2.684 301 T HA -0.357 3.993 4.350 -0.000 0.000 0.267 301 T C 1.626 176.427 174.700 0.167 0.000 1.032 301 T CA 1.780 63.965 62.100 0.141 0.000 1.155 301 T CB -0.375 68.543 68.868 0.083 0.000 0.857 301 T HN 0.310 nan 8.240 nan 0.000 0.457 302 R N -0.607 119.998 120.500 0.175 0.000 2.515 302 R HA 0.346 4.686 4.340 -0.000 0.000 0.294 302 R C 1.311 177.766 176.300 0.257 0.000 1.021 302 R CA -0.384 55.821 56.100 0.176 0.000 1.081 302 R CB -0.364 30.009 30.300 0.122 0.000 1.263 302 R HN 0.390 nan 8.270 nan 0.000 0.557 303 F N 1.263 121.302 119.950 0.148 0.000 2.115 303 F HA -0.293 4.234 4.527 -0.000 0.000 0.300 303 F C 1.396 177.300 175.800 0.173 0.000 1.092 303 F CA 1.849 59.946 58.000 0.161 0.000 1.245 303 F CB -0.015 39.071 39.000 0.144 0.000 0.995 303 F HN 0.129 nan 8.300 nan 0.000 0.481 304 N N 0.201 118.927 118.700 0.043 0.000 2.333 304 N HA -0.084 4.656 4.740 -0.000 0.000 0.178 304 N C 0.135 175.710 175.510 0.109 0.000 1.018 304 N CA 0.786 53.824 53.050 -0.020 0.000 0.882 304 N CB -0.568 37.938 38.487 0.030 0.000 0.984 304 N HN 0.310 nan 8.380 nan 0.000 0.434 305 D N 1.302 121.774 120.400 0.120 0.000 2.390 305 D HA 0.025 4.665 4.640 -0.000 0.000 0.236 305 D C 1.001 177.333 176.300 0.054 0.000 1.189 305 D CA 0.875 54.931 54.000 0.094 0.000 0.887 305 D CB 0.817 41.665 40.800 0.081 0.000 1.198 305 D HN 0.235 nan 8.370 nan 0.000 0.444 306 T N -2.400 112.148 114.554 -0.009 0.000 2.787 306 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 306 T C -0.906 173.728 174.700 -0.110 0.000 1.221 306 T CA -1.003 61.053 62.100 -0.074 0.000 1.006 306 T CB 2.458 71.242 68.868 -0.140 0.000 1.328 306 T HN 0.353 nan 8.240 nan 0.000 0.509 307 E N 1.278 121.371 120.200 -0.177 0.000 2.321 307 E HA 0.436 4.786 4.350 -0.000 0.000 0.281 307 E C -2.783 173.602 176.600 -0.357 0.000 0.910 307 E CA -2.044 54.203 56.400 -0.254 0.000 0.770 307 E CB 2.677 32.306 29.700 -0.119 0.000 1.225 307 E HN 0.512 nan 8.360 nan 0.000 0.417 308 P HA 0.021 nan 4.420 nan 0.000 0.273 308 P C -0.385 176.859 177.300 -0.093 0.000 1.258 308 P CA -0.236 62.648 63.100 -0.360 0.000 0.802 308 P CB 0.646 32.179 31.700 -0.279 0.000 1.040 309 V N 0.000 119.925 119.914 0.018 0.000 2.409 309 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 309 V CA 0.000 62.324 62.300 0.039 0.000 1.235 309 V CB 0.000 31.877 31.823 0.090 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556