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 3gf6_1_B DATA FIRST_RESID 24 DATA SEQUENCE DAIYYPVGDV DIERGGPALE VGEEDVLVAR SFNEEDYVLD TIAQYPNDPT DATA SEQUENCE LGKLTFXIDL KNQQKDQNVA DFNGVGKSKL TXSLGYKDGN YPSESQVPIY DATA SEQUENCE TSQDVTAKYA VKLRLKGELL VSGDEWXIDY VYAQLASLFQ PYPPANFPEV DATA SEQUENCE FXCKGGXKLG TFDSFRRTCT FDITYDRSDL SFSQLYFNLF INLAGQKREN DATA SEQUENCE RVRLRIDKES YFELYEQS 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.276 176.300 -0.040 0.000 2.045 24 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 24 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 25 A N 0.361 123.151 122.820 -0.051 0.000 2.511 25 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 25 A C 0.368 177.891 177.584 -0.102 0.000 1.069 25 A CA 0.235 52.227 52.037 -0.076 0.000 0.763 25 A CB -0.530 18.408 19.000 -0.104 0.000 1.001 25 A HN 0.733 nan 8.150 nan 0.000 0.498 26 I N 2.811 123.290 120.570 -0.153 0.000 2.363 26 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 26 I C -0.553 175.315 176.117 -0.415 0.000 1.075 26 I CA 0.310 61.425 61.300 -0.310 0.000 1.333 26 I CB -0.011 37.808 38.000 -0.302 0.000 1.415 26 I HN 0.652 nan 8.210 nan 0.000 0.502 27 Y N 7.828 127.721 120.300 -0.678 0.000 2.386 27 Y HA 0.422 4.972 4.550 -0.000 0.000 0.334 27 Y C -1.513 173.998 175.900 -0.650 0.000 1.002 27 Y CA -1.312 56.485 58.100 -0.506 0.000 1.068 27 Y CB 1.202 39.523 38.460 -0.233 0.000 1.203 27 Y HN 0.347 nan 8.280 nan 0.000 0.443 28 Y N 7.012 126.873 120.300 -0.732 0.000 2.495 28 Y HA 0.380 4.930 4.550 -0.000 0.000 0.362 28 Y C -2.545 172.686 175.900 -1.116 0.000 0.956 28 Y CA -3.107 54.257 58.100 -1.227 0.000 1.127 28 Y CB 0.234 38.133 38.460 -0.936 0.000 1.173 28 Y HN 0.387 nan 8.280 nan 0.000 0.639 29 P HA 0.225 nan 4.420 nan 0.000 0.279 29 P C -0.417 176.523 177.300 -0.601 0.000 1.239 29 P CA -0.020 62.422 63.100 -1.097 0.000 0.789 29 P CB 2.569 33.845 31.700 -0.706 0.000 0.933 30 V N 2.994 122.480 119.914 -0.714 0.000 2.487 30 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 30 V C 1.003 176.978 176.094 -0.199 0.000 1.028 30 V CA -0.208 61.796 62.300 -0.494 0.000 0.860 30 V CB 1.516 32.729 31.823 -1.017 0.000 0.991 30 V HN 0.820 nan 8.190 nan 0.000 0.427 31 G N 2.318 111.038 108.800 -0.134 0.000 3.022 31 G HA2 0.215 4.175 3.960 -0.000 0.000 0.157 31 G HA3 0.215 4.175 3.960 -0.000 0.000 0.157 31 G C -0.356 174.540 174.900 -0.007 0.000 1.468 31 G CA -0.327 44.753 45.100 -0.033 0.000 1.058 31 G HN 0.609 nan 8.290 nan 0.000 0.581 32 D N 1.083 121.484 120.400 0.001 0.000 2.508 32 D HA 0.366 5.006 4.640 -0.000 0.000 0.224 32 D C -0.336 175.967 176.300 0.005 0.000 1.171 32 D CA 0.302 54.319 54.000 0.029 0.000 1.006 32 D CB 0.766 41.585 40.800 0.032 0.000 1.073 32 D HN -0.050 nan 8.370 nan 0.000 0.513 33 V N 1.546 121.457 119.914 -0.005 0.000 2.604 33 V HA 0.320 4.440 4.120 -0.000 0.000 0.305 33 V C -0.238 175.855 176.094 -0.000 0.000 1.043 33 V CA -0.753 61.526 62.300 -0.036 0.000 0.888 33 V CB 2.643 34.398 31.823 -0.114 0.000 0.995 33 V HN 0.192 nan 8.190 nan 0.000 0.429 34 D N 4.094 124.499 120.400 0.007 0.000 2.330 34 D HA 0.403 5.042 4.640 -0.000 0.000 0.249 34 D C -0.884 175.437 176.300 0.035 0.000 1.306 34 D CA -0.149 53.873 54.000 0.037 0.000 0.956 34 D CB 0.808 41.640 40.800 0.054 0.000 1.261 34 D HN 0.391 nan 8.370 nan 0.000 0.544 35 I N 2.355 122.943 120.570 0.030 0.000 2.336 35 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 35 I C 0.433 176.604 176.117 0.089 0.000 0.991 35 I CA -0.408 60.917 61.300 0.042 0.000 1.227 35 I CB 1.373 39.377 38.000 0.008 0.000 1.366 35 I HN 0.108 nan 8.210 nan 0.000 0.466 36 E N 6.127 126.408 120.200 0.136 0.000 2.317 36 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 36 E C -1.017 175.719 176.600 0.227 0.000 0.885 36 E CA -1.034 55.514 56.400 0.246 0.000 0.760 36 E CB 3.373 33.257 29.700 0.308 0.000 1.227 36 E HN 0.439 nan 8.360 nan 0.000 0.434 37 R N 0.553 121.240 120.500 0.312 0.000 2.808 37 R HA 0.744 5.084 4.340 -0.000 0.000 0.272 37 R C -0.889 175.573 176.300 0.270 0.000 0.995 37 R CA -0.214 56.042 56.100 0.261 0.000 0.917 37 R CB 2.076 32.552 30.300 0.294 0.000 1.217 37 R HN 0.724 nan 8.270 nan 0.000 0.471 38 G N 0.258 109.155 108.800 0.163 0.000 2.357 38 G HA2 0.178 4.138 3.960 -0.000 0.000 0.643 38 G HA3 0.178 4.138 3.960 -0.000 0.000 0.643 38 G C -0.454 174.462 174.900 0.027 0.000 1.358 38 G CA -0.609 44.544 45.100 0.088 0.000 0.986 38 G HN 0.834 nan 8.290 nan 0.000 0.620 39 G N 0.063 108.859 108.800 -0.006 0.000 2.712 39 G HA2 0.589 4.549 3.960 -0.000 0.000 0.258 39 G HA3 0.589 4.549 3.960 -0.000 0.000 0.258 39 G C -2.042 172.823 174.900 -0.058 0.000 1.241 39 G CA -0.163 44.920 45.100 -0.028 0.000 0.923 39 G HN 0.638 nan 8.290 nan 0.000 0.548 40 P HA 0.331 nan 4.420 nan 0.000 0.274 40 P C 0.011 177.246 177.300 -0.108 0.000 1.256 40 P CA -0.208 62.847 63.100 -0.075 0.000 0.795 40 P CB 0.417 32.083 31.700 -0.057 0.000 1.038 41 A N 1.274 124.022 122.820 -0.119 0.000 2.584 41 A HA 0.073 4.393 4.320 -0.000 0.000 0.239 41 A C 0.026 177.531 177.584 -0.132 0.000 1.043 41 A CA 0.132 52.086 52.037 -0.138 0.000 0.756 41 A CB -0.955 17.976 19.000 -0.114 0.000 0.963 41 A HN 0.578 nan 8.150 nan 0.000 0.511 42 L N 2.082 123.208 121.223 -0.161 0.000 2.313 42 L HA 0.277 4.617 4.340 -0.000 0.000 0.282 42 L C 0.551 177.301 176.870 -0.201 0.000 1.092 42 L CA 0.204 54.934 54.840 -0.183 0.000 0.831 42 L CB 0.751 42.670 42.059 -0.234 0.000 1.159 42 L HN 0.758 nan 8.230 nan 0.000 0.442 43 E N 4.505 124.608 120.200 -0.161 0.000 1.941 43 E HA 0.198 4.548 4.350 -0.000 0.000 0.275 43 E C -0.810 175.681 176.600 -0.183 0.000 1.113 43 E CA -0.608 55.701 56.400 -0.152 0.000 0.878 43 E CB 0.602 30.239 29.700 -0.105 0.000 1.070 43 E HN 0.569 nan 8.360 nan 0.000 0.399 44 V N 4.145 123.906 119.914 -0.256 0.000 2.557 44 V HA 0.122 4.242 4.120 -0.000 0.000 0.301 44 V C 1.006 176.999 176.094 -0.168 0.000 1.026 44 V CA 0.793 62.912 62.300 -0.302 0.000 1.137 44 V CB 0.812 32.370 31.823 -0.441 0.000 0.917 44 V HN 0.730 nan 8.190 nan 0.000 0.484 45 G N 2.805 111.526 108.800 -0.132 0.000 2.735 45 G HA2 0.571 4.531 3.960 -0.000 0.000 0.301 45 G HA3 0.571 4.531 3.960 -0.000 0.000 0.301 45 G C 0.688 175.556 174.900 -0.052 0.000 1.279 45 G CA 0.216 45.267 45.100 -0.081 0.000 1.019 45 G HN 0.779 nan 8.290 nan 0.000 0.497 46 E N -1.416 118.762 120.200 -0.038 0.000 2.160 46 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 46 E C 2.110 178.701 176.600 -0.015 0.000 0.991 46 E CA 2.356 58.743 56.400 -0.022 0.000 0.810 46 E CB -0.946 28.742 29.700 -0.020 0.000 0.742 46 E HN 0.895 nan 8.360 nan 0.000 0.466 47 E N 1.182 121.369 120.200 -0.023 0.000 2.442 47 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 47 E C 0.757 177.346 176.600 -0.017 0.000 1.030 47 E CA 0.298 56.685 56.400 -0.020 0.000 0.869 47 E CB -0.158 29.526 29.700 -0.028 0.000 0.857 47 E HN 0.603 nan 8.360 nan 0.000 0.505 48 D N -0.152 120.237 120.400 -0.018 0.000 2.372 48 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 48 D C -0.436 175.906 176.300 0.070 0.000 1.121 48 D CA 0.031 54.036 54.000 0.008 0.000 0.898 48 D CB 1.909 42.687 40.800 -0.037 0.000 1.202 48 D HN 0.103 nan 8.370 nan 0.000 0.428 49 V N 2.748 122.722 119.914 0.100 0.000 2.444 49 V HA 0.121 4.241 4.120 -0.000 0.000 0.294 49 V C -0.028 176.116 176.094 0.083 0.000 1.022 49 V CA -0.932 61.419 62.300 0.085 0.000 0.850 49 V CB 1.820 33.665 31.823 0.037 0.000 0.992 49 V HN 0.334 nan 8.190 nan 0.000 0.426 50 L N 6.783 128.017 121.223 0.019 0.000 2.456 50 L HA 0.227 4.567 4.340 -0.000 0.000 0.277 50 L C 1.000 177.769 176.870 -0.170 0.000 1.124 50 L CA 0.668 55.356 54.840 -0.253 0.000 0.880 50 L CB 1.185 43.081 42.059 -0.272 0.000 1.192 50 L HN 0.652 nan 8.230 nan 0.000 0.463 51 V N 2.215 122.000 119.914 -0.214 0.000 3.431 51 V HA 0.672 4.792 4.120 -0.000 0.000 0.253 51 V C 0.642 176.600 176.094 -0.226 0.000 1.184 51 V CA 0.565 62.793 62.300 -0.121 0.000 1.104 51 V CB -0.421 31.403 31.823 0.001 0.000 0.799 51 V HN 0.836 nan 8.190 nan 0.000 0.462 52 A N 0.561 123.120 122.820 -0.434 0.000 2.547 52 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 52 A C -0.631 176.727 177.584 -0.377 0.000 1.056 52 A CA -0.721 50.941 52.037 -0.625 0.000 0.688 52 A CB 1.891 20.185 19.000 -1.176 0.000 1.282 52 A HN 0.482 nan 8.150 nan 0.000 0.400 53 R N 0.926 121.420 120.500 -0.010 0.000 2.561 53 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 53 R C -1.209 175.458 176.300 0.610 0.000 1.091 53 R CA 0.265 56.521 56.100 0.260 0.000 0.927 53 R CB 1.800 32.157 30.300 0.095 0.000 1.240 53 R HN 1.258 nan 8.270 nan 0.000 0.449 54 S N 3.218 119.314 115.700 0.659 0.000 2.570 54 S HA 0.889 5.359 4.470 -0.000 0.000 0.286 54 S C -0.704 174.191 174.600 0.492 0.000 1.099 54 S CA -0.656 57.822 58.200 0.463 0.000 0.913 54 S CB 1.638 65.013 63.200 0.292 0.000 1.085 54 S HN 0.569 nan 8.310 nan 0.000 0.480 55 F N -1.335 118.724 119.950 0.181 0.000 2.831 55 F HA 0.699 5.226 4.527 -0.000 0.000 0.318 55 F C -1.607 174.258 175.800 0.108 0.000 1.174 55 F CA -1.080 57.025 58.000 0.175 0.000 0.918 55 F CB 0.857 39.938 39.000 0.134 0.000 1.364 55 F HN 0.586 nan 8.300 nan 0.000 0.475 56 N N 0.354 119.205 118.700 0.252 0.000 2.229 56 N HA 0.285 5.025 4.740 -0.000 0.000 0.298 56 N C -0.699 174.948 175.510 0.228 0.000 1.114 56 N CA -0.537 52.570 53.050 0.096 0.000 0.776 56 N CB 2.668 41.215 38.487 0.099 0.000 1.501 56 N HN 0.832 nan 8.380 nan 0.000 0.474 57 E N 0.157 120.438 120.200 0.134 0.000 2.340 57 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 57 E C -0.425 176.233 176.600 0.097 0.000 0.961 57 E CA 0.547 57.035 56.400 0.147 0.000 0.905 57 E CB 0.668 30.447 29.700 0.132 0.000 0.884 57 E HN 0.444 nan 8.360 nan 0.000 0.491 58 E N 0.845 121.092 120.200 0.079 0.000 2.393 58 E HA 0.189 4.539 4.350 -0.000 0.000 0.273 58 E C -1.202 175.448 176.600 0.082 0.000 0.918 58 E CA -0.644 55.797 56.400 0.069 0.000 0.773 58 E CB 1.399 31.131 29.700 0.054 0.000 1.275 58 E HN -0.065 nan 8.360 nan 0.000 0.451 59 D N 0.987 121.428 120.400 0.069 0.000 2.472 59 D HA -0.013 4.627 4.640 -0.000 0.000 0.237 59 D C -0.425 175.940 176.300 0.109 0.000 1.141 59 D CA 0.663 54.709 54.000 0.076 0.000 0.875 59 D CB 0.164 40.983 40.800 0.033 0.000 1.192 59 D HN 0.267 nan 8.370 nan 0.000 0.450 60 Y N 1.438 121.733 120.300 -0.008 0.000 2.341 60 Y HA 0.439 4.988 4.550 -0.000 0.000 0.337 60 Y C -1.133 174.753 175.900 -0.023 0.000 1.014 60 Y CA -0.753 57.336 58.100 -0.019 0.000 1.111 60 Y CB 1.047 39.495 38.460 -0.020 0.000 1.194 60 Y HN 0.085 nan 8.280 nan 0.000 0.462 61 V N 8.137 127.715 119.914 -0.561 0.000 2.409 61 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 61 V C -1.042 174.601 176.094 -0.752 0.000 1.020 61 V CA -0.813 61.181 62.300 -0.510 0.000 0.848 61 V CB 1.391 33.060 31.823 -0.256 0.000 0.990 61 V HN 0.697 nan 8.190 nan 0.000 0.430 62 L N 4.764 125.627 121.223 -0.599 0.000 2.287 62 L HA 0.687 5.027 4.340 -0.000 0.000 0.287 62 L C -0.680 176.053 176.870 -0.229 0.000 1.022 62 L CA 0.258 54.854 54.840 -0.407 0.000 0.814 62 L CB 1.396 43.326 42.059 -0.216 0.000 1.217 62 L HN 0.519 nan 8.230 nan 0.000 0.420 63 D N 3.432 123.717 120.400 -0.191 0.000 2.256 63 D HA 0.490 5.130 4.640 -0.000 0.000 0.240 63 D C -0.128 176.083 176.300 -0.149 0.000 1.062 63 D CA 0.047 53.956 54.000 -0.152 0.000 0.832 63 D CB 1.884 42.608 40.800 -0.128 0.000 1.135 63 D HN 0.711 nan 8.370 nan 0.000 0.484 64 T N -1.350 113.100 114.554 -0.173 0.000 2.927 64 T HA 0.685 5.035 4.350 -0.000 0.000 0.286 64 T C -0.387 174.187 174.700 -0.209 0.000 1.040 64 T CA -0.885 61.092 62.100 -0.206 0.000 1.010 64 T CB 1.558 70.249 68.868 -0.295 0.000 1.177 64 T HN 0.157 nan 8.240 nan 0.000 0.546 65 I N 1.505 121.942 120.570 -0.222 0.000 2.466 65 I HA 0.663 4.833 4.170 -0.000 0.000 0.279 65 I C -0.282 175.667 176.117 -0.279 0.000 1.033 65 I CA -0.995 60.178 61.300 -0.211 0.000 1.123 65 I CB 0.526 38.443 38.000 -0.138 0.000 1.237 65 I HN 1.001 nan 8.210 nan 0.000 0.460 66 A N 6.887 129.480 122.820 -0.379 0.000 2.309 66 A HA 0.784 5.104 4.320 -0.000 0.000 0.290 66 A C -0.566 176.822 177.584 -0.327 0.000 1.206 66 A CA -0.102 51.657 52.037 -0.464 0.000 0.850 66 A CB 0.330 18.913 19.000 -0.694 0.000 1.118 66 A HN 0.773 nan 8.150 nan 0.000 0.523 67 Q N 0.999 120.621 119.800 -0.298 0.000 2.617 67 Q HA 0.422 4.762 4.340 -0.000 0.000 0.270 67 Q C -1.983 173.885 176.000 -0.221 0.000 0.967 67 Q CA -0.655 55.035 55.803 -0.188 0.000 0.887 67 Q CB 0.157 28.855 28.738 -0.066 0.000 1.516 67 Q HN 0.455 nan 8.270 nan 0.000 0.395 68 Y N 1.390 121.735 120.300 0.075 0.000 2.404 68 Y HA 0.423 4.973 4.550 -0.000 0.000 0.344 68 Y C -2.029 173.903 175.900 0.052 0.000 0.995 68 Y CA -2.047 56.099 58.100 0.076 0.000 1.201 68 Y CB 0.877 39.410 38.460 0.123 0.000 1.151 68 Y HN 0.465 nan 8.280 nan 0.000 0.517 69 P HA -0.079 nan 4.420 nan 0.000 0.261 69 P C -0.121 177.235 177.300 0.094 0.000 1.183 69 P CA 0.648 63.801 63.100 0.090 0.000 0.761 69 P CB 0.329 32.068 31.700 0.065 0.000 0.785 70 N N -0.411 118.331 118.700 0.069 0.000 2.753 70 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 70 N C -0.305 175.237 175.510 0.053 0.000 1.097 70 N CA 1.119 54.200 53.050 0.051 0.000 0.786 70 N CB -1.319 37.189 38.487 0.036 0.000 1.137 70 N HN 0.516 nan 8.380 nan 0.000 0.566 71 D N 0.656 121.108 120.400 0.087 0.000 2.414 71 D HA 0.273 4.913 4.640 -0.000 0.000 0.232 71 D C -1.449 174.892 176.300 0.068 0.000 1.070 71 D CA -1.925 52.115 54.000 0.068 0.000 0.839 71 D CB 1.297 42.158 40.800 0.100 0.000 1.079 71 D HN -0.012 nan 8.370 nan 0.000 0.521 72 P HA 0.008 nan 4.420 nan 0.000 0.241 72 P C 0.027 177.322 177.300 -0.009 0.000 1.191 72 P CA 0.015 63.124 63.100 0.016 0.000 0.771 72 P CB -0.003 31.692 31.700 -0.007 0.000 0.929 73 T N 2.269 116.771 114.554 -0.087 0.000 2.829 73 T HA 0.143 4.493 4.350 -0.000 0.000 0.293 73 T C 0.644 175.316 174.700 -0.046 0.000 0.970 73 T CA 0.198 62.149 62.100 -0.249 0.000 1.168 73 T CB 0.151 68.574 68.868 -0.741 0.000 0.911 73 T HN -0.025 nan 8.240 nan 0.000 0.535 74 L N 2.505 123.729 121.223 0.001 0.000 2.395 74 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 74 L C 1.495 178.535 176.870 0.284 0.000 1.133 74 L CA -0.165 54.760 54.840 0.142 0.000 0.812 74 L CB 0.737 42.820 42.059 0.039 0.000 1.125 74 L HN 0.963 nan 8.230 nan 0.000 0.452 75 G N 1.547 110.530 108.800 0.306 0.000 2.184 75 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 75 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 75 G C -0.151 174.931 174.900 0.303 0.000 0.995 75 G CA -0.119 45.068 45.100 0.144 0.000 0.651 75 G HN 0.598 nan 8.290 nan 0.000 0.511 76 K N -0.024 120.671 120.400 0.490 0.000 2.535 76 K HA 0.724 5.044 4.320 -0.000 0.000 0.251 76 K C -1.339 175.445 176.600 0.307 0.000 0.942 76 K CA -0.881 55.534 56.287 0.214 0.000 0.798 76 K CB 1.191 33.384 32.500 -0.511 0.000 1.267 76 K HN 0.118 nan 8.250 nan 0.000 0.434 77 L N 3.694 125.031 121.223 0.189 0.000 2.457 77 L HA 0.354 4.694 4.340 -0.000 0.000 0.266 77 L C -0.994 175.895 176.870 0.032 0.000 0.979 77 L CA -0.696 54.190 54.840 0.077 0.000 0.857 77 L CB 2.166 44.162 42.059 -0.106 0.000 1.213 77 L HN 0.626 nan 8.230 nan 0.000 0.418 78 T N 3.324 117.941 114.554 0.106 0.000 2.758 78 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 78 T C -0.497 174.310 174.700 0.178 0.000 0.981 78 T CA -0.314 61.802 62.100 0.026 0.000 0.965 78 T CB 0.712 69.663 68.868 0.139 0.000 0.927 78 T HN 0.377 nan 8.240 nan 0.000 0.448 82 D N 6.012 126.274 120.400 -0.230 0.000 2.352 82 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 82 D C 0.112 176.277 176.300 -0.226 0.000 1.224 82 D CA 0.053 53.931 54.000 -0.203 0.000 0.879 82 D CB 0.753 41.477 40.800 -0.127 0.000 1.057 82 D HN 0.285 nan 8.370 nan 0.000 0.491 83 L N 3.234 124.273 121.223 -0.307 0.000 2.313 83 L HA 0.271 4.611 4.340 -0.000 0.000 0.282 83 L C 0.843 177.597 176.870 -0.193 0.000 1.092 83 L CA 0.154 54.803 54.840 -0.318 0.000 0.831 83 L CB 0.388 42.058 42.059 -0.649 0.000 1.159 83 L HN 0.067 nan 8.230 nan 0.000 0.442 84 K N 2.897 123.186 120.400 -0.186 0.000 2.482 84 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 84 K C -1.215 175.272 176.600 -0.189 0.000 0.969 84 K CA -1.085 55.082 56.287 -0.199 0.000 0.842 84 K CB 2.256 34.597 32.500 -0.266 0.000 1.359 84 K HN 0.422 nan 8.250 nan 0.000 0.441 85 N N 1.221 119.824 118.700 -0.162 0.000 2.335 85 N HA 0.176 4.916 4.740 -0.000 0.000 0.304 85 N C 0.145 175.504 175.510 -0.252 0.000 1.135 85 N CA -0.440 52.521 53.050 -0.147 0.000 0.817 85 N CB 1.906 40.404 38.487 0.017 0.000 1.294 85 N HN 0.526 nan 8.380 nan 0.000 0.497 86 Q N 0.103 119.741 119.800 -0.270 0.000 2.245 86 Q HA 0.036 4.376 4.340 -0.000 0.000 0.201 86 Q C -0.081 175.726 176.000 -0.321 0.000 0.955 86 Q CA 0.974 56.605 55.803 -0.287 0.000 0.870 86 Q CB 0.372 28.981 28.738 -0.215 0.000 0.945 86 Q HN 0.445 nan 8.270 nan 0.000 0.461 87 Q N 0.526 120.035 119.800 -0.484 0.000 2.306 87 Q HA 0.370 4.710 4.340 -0.000 0.000 0.265 87 Q C -1.022 174.665 176.000 -0.522 0.000 1.022 87 Q CA -0.458 54.969 55.803 -0.626 0.000 0.853 87 Q CB 2.201 30.291 28.738 -1.080 0.000 1.327 87 Q HN -0.072 nan 8.270 nan 0.000 0.449 88 K N 1.817 122.087 120.400 -0.217 0.000 2.159 88 K HA 0.098 4.418 4.320 -0.000 0.000 0.266 88 K C -0.588 176.187 176.600 0.290 0.000 0.975 88 K CA -0.488 55.839 56.287 0.067 0.000 0.865 88 K CB 1.046 33.586 32.500 0.067 0.000 1.087 88 K HN 0.587 nan 8.250 nan 0.000 0.446 89 D N 2.347 123.002 120.400 0.425 0.000 2.458 89 D HA -0.094 4.546 4.640 -0.000 0.000 0.243 89 D C 1.045 177.475 176.300 0.216 0.000 1.146 89 D CA 0.364 54.575 54.000 0.352 0.000 0.877 89 D CB 1.345 42.284 40.800 0.232 0.000 1.176 89 D HN 0.587 nan 8.370 nan 0.000 0.461 90 Q N 2.711 122.611 119.800 0.167 0.000 2.437 90 Q HA -0.073 4.267 4.340 -0.000 0.000 0.210 90 Q C 0.663 176.716 176.000 0.089 0.000 0.972 90 Q CA 0.957 56.829 55.803 0.115 0.000 0.903 90 Q CB -0.431 28.362 28.738 0.091 0.000 0.967 90 Q HN 0.520 nan 8.270 nan 0.000 0.486 91 N N 0.662 119.411 118.700 0.081 0.000 2.270 91 N HA 0.184 4.924 4.740 -0.000 0.000 0.198 91 N C 0.230 175.777 175.510 0.062 0.000 1.117 91 N CA 0.687 53.772 53.050 0.058 0.000 0.845 91 N CB 1.312 39.821 38.487 0.036 0.000 0.980 91 N HN 0.625 nan 8.380 nan 0.000 0.486 92 V N -2.781 117.190 119.914 0.093 0.000 2.960 92 V HA 0.872 4.992 4.120 -0.000 0.000 0.315 92 V C 0.118 176.296 176.094 0.141 0.000 1.087 92 V CA -1.402 60.958 62.300 0.099 0.000 0.982 92 V CB 1.393 33.268 31.823 0.087 0.000 1.039 92 V HN 0.012 nan 8.190 nan 0.000 0.437 93 A N 1.557 124.463 122.820 0.143 0.000 2.483 93 A HA 0.379 4.699 4.320 -0.000 0.000 0.238 93 A C 0.156 177.895 177.584 0.259 0.000 1.070 93 A CA -0.042 52.091 52.037 0.160 0.000 0.770 93 A CB -0.473 18.607 19.000 0.134 0.000 1.008 93 A HN 1.010 nan 8.150 nan 0.000 0.497 94 D N 0.349 120.867 120.400 0.196 0.000 2.571 94 D HA 0.353 4.993 4.640 -0.000 0.000 0.231 94 D C -0.300 176.193 176.300 0.323 0.000 1.133 94 D CA 1.455 55.572 54.000 0.196 0.000 0.862 94 D CB -0.063 40.786 40.800 0.081 0.000 1.179 94 D HN 0.425 nan 8.370 nan 0.000 0.474 95 F N -0.576 119.401 119.950 0.045 0.000 2.645 95 F HA 0.428 4.955 4.527 -0.000 0.000 0.310 95 F C 0.672 176.470 175.800 -0.002 0.000 1.102 95 F CA -1.208 56.818 58.000 0.042 0.000 0.952 95 F CB 0.645 39.742 39.000 0.162 0.000 1.326 95 F HN -0.062 nan 8.300 nan 0.000 0.456 96 N N 0.989 119.689 118.700 0.001 0.000 2.348 96 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 96 N C 1.747 177.103 175.510 -0.257 0.000 1.019 96 N CA 1.438 54.415 53.050 -0.121 0.000 0.880 96 N CB -0.358 38.096 38.487 -0.054 0.000 0.965 96 N HN 1.017 nan 8.380 nan 0.000 0.437 97 G N -0.038 108.539 108.800 -0.372 0.000 2.679 97 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 97 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 97 G C 0.396 174.924 174.900 -0.620 0.000 1.137 97 G CA 0.057 44.899 45.100 -0.430 0.000 0.787 97 G HN 0.097 nan 8.290 nan 0.000 0.534 98 V N 0.511 119.946 119.914 -0.798 0.000 2.383 98 V HA 0.753 4.873 4.120 -0.000 0.000 0.275 98 V C 0.750 176.626 176.094 -0.363 0.000 1.036 98 V CA 0.610 62.573 62.300 -0.563 0.000 0.889 98 V CB 0.511 32.002 31.823 -0.554 0.000 0.985 98 V HN 0.605 nan 8.190 nan 0.000 0.459 99 G N 5.400 114.010 108.800 -0.316 0.000 2.334 99 G HA2 0.111 4.071 3.960 -0.000 0.000 0.249 99 G HA3 0.111 4.071 3.960 -0.000 0.000 0.249 99 G C -1.530 173.166 174.900 -0.339 0.000 1.327 99 G CA -0.888 44.051 45.100 -0.268 0.000 0.979 99 G HN 0.401 nan 8.290 nan 0.000 0.471 100 K N 1.382 121.609 120.400 -0.288 0.000 2.263 100 K HA 0.625 4.945 4.320 -0.000 0.000 0.272 100 K C 0.143 176.579 176.600 -0.273 0.000 1.033 100 K CA -0.428 55.640 56.287 -0.365 0.000 0.884 100 K CB 1.251 33.715 32.500 -0.061 0.000 1.107 100 K HN 0.500 nan 8.250 nan 0.000 0.460 101 S N 2.865 118.322 115.700 -0.404 0.000 2.558 101 S HA 0.050 4.520 4.470 -0.000 0.000 0.288 101 S C 0.459 175.074 174.600 0.025 0.000 1.318 101 S CA -0.030 58.090 58.200 -0.135 0.000 1.056 101 S CB 0.261 63.420 63.200 -0.069 0.000 0.853 101 S HN 0.567 nan 8.310 nan 0.000 0.505 102 K N 1.166 121.545 120.400 -0.035 0.000 2.480 102 K HA 0.721 5.041 4.320 -0.000 0.000 0.258 102 K C -1.485 175.076 176.600 -0.064 0.000 0.990 102 K CA -1.042 55.225 56.287 -0.032 0.000 0.857 102 K CB 1.327 33.802 32.500 -0.041 0.000 1.384 102 K HN 0.479 nan 8.250 nan 0.000 0.446 103 L N 0.964 122.141 121.223 -0.076 0.000 2.329 103 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 103 L C -1.225 175.611 176.870 -0.057 0.000 1.014 103 L CA 0.001 54.787 54.840 -0.090 0.000 0.814 103 L CB 2.258 44.196 42.059 -0.201 0.000 1.257 103 L HN 0.933 nan 8.230 nan 0.000 0.424 107 L N 0.986 122.174 121.223 -0.058 0.000 2.187 107 L HA 0.285 4.625 4.340 -0.000 0.000 0.213 107 L C 1.486 178.377 176.870 0.034 0.000 1.100 107 L CA 1.759 56.610 54.840 0.017 0.000 0.765 107 L CB -0.810 41.239 42.059 -0.017 0.000 0.904 107 L HN 1.035 nan 8.230 nan 0.000 0.437 108 G N -3.858 104.916 108.800 -0.042 0.000 2.349 108 G HA2 0.062 4.022 3.960 -0.000 0.000 0.294 108 G HA3 0.062 4.022 3.960 -0.000 0.000 0.294 108 G C -0.716 173.748 174.900 -0.726 0.000 1.380 108 G CA -0.348 44.547 45.100 -0.341 0.000 0.811 108 G HN -0.193 nan 8.290 nan 0.000 0.519 109 Y N 0.260 119.888 120.300 -1.120 0.000 2.207 109 Y HA -0.017 4.533 4.550 -0.000 0.000 0.287 109 Y C 2.427 178.132 175.900 -0.325 0.000 1.156 109 Y CA 2.446 60.072 58.100 -0.790 0.000 1.182 109 Y CB 0.241 38.420 38.460 -0.469 0.000 0.979 109 Y HN 0.369 nan 8.280 nan 0.000 0.521 110 K N -0.504 119.864 120.400 -0.053 0.000 2.358 110 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 110 K C -0.461 176.081 176.600 -0.097 0.000 1.025 110 K CA 0.237 56.500 56.287 -0.041 0.000 1.104 110 K CB 0.420 32.923 32.500 0.005 0.000 0.855 110 K HN 0.071 nan 8.250 nan 0.000 0.531 111 D N -0.140 120.186 120.400 -0.124 0.000 2.473 111 D HA 0.152 4.792 4.640 -0.000 0.000 0.253 111 D C 0.418 176.647 176.300 -0.119 0.000 1.233 111 D CA -0.365 53.568 54.000 -0.111 0.000 0.908 111 D CB 1.537 42.291 40.800 -0.076 0.000 1.170 111 D HN 0.140 nan 8.370 nan 0.000 0.558 112 G N 3.115 111.833 108.800 -0.138 0.000 2.985 112 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.209 112 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.209 112 G C 0.807 175.695 174.900 -0.020 0.000 1.165 112 G CA -0.239 44.809 45.100 -0.086 0.000 0.776 112 G HN 0.350 nan 8.290 nan 0.000 0.541 113 N N 0.013 118.731 118.700 0.030 0.000 2.399 113 N HA 0.215 4.955 4.740 -0.000 0.000 0.250 113 N C -1.054 174.342 175.510 -0.190 0.000 1.272 113 N CA 0.276 53.392 53.050 0.110 0.000 0.928 113 N CB 0.508 39.084 38.487 0.148 0.000 1.158 113 N HN 0.101 nan 8.380 nan 0.000 0.463 114 Y N -0.273 120.161 120.300 0.223 0.000 2.446 114 Y HA 0.345 4.895 4.550 -0.000 0.000 0.338 114 Y C -1.712 174.202 175.900 0.023 0.000 1.055 114 Y CA -2.032 56.159 58.100 0.151 0.000 1.101 114 Y CB 1.071 39.663 38.460 0.220 0.000 1.221 114 Y HN 0.373 nan 8.280 nan 0.000 0.460 115 P HA -0.053 nan 4.420 nan 0.000 0.264 115 P C 0.581 177.870 177.300 -0.019 0.000 1.183 115 P CA 0.423 63.553 63.100 0.050 0.000 0.763 115 P CB 0.826 32.559 31.700 0.055 0.000 0.807 116 S N 2.582 118.265 115.700 -0.029 0.000 2.387 116 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 116 S C 1.456 176.004 174.600 -0.087 0.000 1.035 116 S CA 1.302 59.460 58.200 -0.069 0.000 1.014 116 S CB -0.828 62.355 63.200 -0.029 0.000 0.836 116 S HN 0.649 nan 8.310 nan 0.000 0.466 117 E N 2.248 122.419 120.200 -0.049 0.000 2.347 117 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 117 E C 1.719 178.284 176.600 -0.058 0.000 1.008 117 E CA 1.227 57.603 56.400 -0.040 0.000 0.852 117 E CB -0.551 29.138 29.700 -0.017 0.000 0.783 117 E HN 0.763 nan 8.360 nan 0.000 0.505 118 S N -0.140 115.508 115.700 -0.086 0.000 2.558 118 S HA 0.012 4.482 4.470 -0.000 0.000 0.217 118 S C 0.910 175.370 174.600 -0.234 0.000 0.975 118 S CA -0.321 57.818 58.200 -0.102 0.000 0.912 118 S CB -0.195 62.986 63.200 -0.032 0.000 0.776 118 S HN 0.191 nan 8.310 nan 0.000 0.526 119 Q N 1.931 121.507 119.800 -0.375 0.000 2.678 119 Q HA 0.383 4.723 4.340 -0.000 0.000 0.222 119 Q C -1.347 174.655 176.000 0.003 0.000 1.281 119 Q CA -0.256 55.166 55.803 -0.635 0.000 0.994 119 Q CB 0.797 29.017 28.738 -0.863 0.000 1.452 119 Q HN 0.256 nan 8.270 nan 0.000 0.570 120 V N 4.445 124.449 119.914 0.149 0.000 2.378 120 V HA 0.349 4.469 4.120 -0.000 0.000 0.288 120 V C -1.967 174.226 176.094 0.164 0.000 1.016 120 V CA -2.003 60.385 62.300 0.147 0.000 0.840 120 V CB 1.454 33.295 31.823 0.030 0.000 0.994 120 V HN 0.542 nan 8.190 nan 0.000 0.431 121 P HA 0.283 nan 4.420 nan 0.000 0.274 121 P C 1.026 178.233 177.300 -0.154 0.000 1.231 121 P CA -0.307 62.536 63.100 -0.428 0.000 0.790 121 P CB 1.126 32.411 31.700 -0.691 0.000 0.951 122 I N -1.448 119.049 120.570 -0.120 0.000 2.617 122 I HA 0.113 4.283 4.170 -0.000 0.000 0.256 122 I C 0.286 176.513 176.117 0.183 0.000 1.167 122 I CA 0.951 62.247 61.300 -0.007 0.000 1.469 122 I CB -0.278 37.666 38.000 -0.094 0.000 1.098 122 I HN 0.153 nan 8.210 nan 0.000 0.436 123 Y N 0.376 120.619 120.300 -0.095 0.000 2.552 123 Y HA 0.505 5.055 4.550 -0.000 0.000 0.337 123 Y C -1.254 174.611 175.900 -0.058 0.000 1.094 123 Y CA -0.832 57.249 58.100 -0.033 0.000 1.028 123 Y CB 2.028 40.448 38.460 -0.068 0.000 1.321 123 Y HN -0.175 nan 8.280 nan 0.000 0.456 124 T N 3.707 117.917 114.554 -0.574 0.000 2.809 124 T HA 0.305 4.655 4.350 -0.000 0.000 0.284 124 T C -0.852 173.636 174.700 -0.353 0.000 0.992 124 T CA -0.628 61.303 62.100 -0.282 0.000 0.957 124 T CB 1.227 69.975 68.868 -0.199 0.000 0.942 124 T HN 0.587 nan 8.240 nan 0.000 0.439 125 S N 2.380 118.129 115.700 0.082 0.000 2.548 125 S HA 0.421 4.891 4.470 -0.000 0.000 0.277 125 S C 1.313 175.956 174.600 0.071 0.000 1.315 125 S CA 0.018 58.309 58.200 0.153 0.000 1.050 125 S CB 0.900 64.180 63.200 0.134 0.000 0.918 125 S HN 0.863 nan 8.310 nan 0.000 0.497 126 Q N 2.424 122.270 119.800 0.076 0.000 2.408 126 Q HA 0.181 4.521 4.340 -0.000 0.000 0.205 126 Q C 0.235 176.269 176.000 0.058 0.000 0.919 126 Q CA 0.789 56.621 55.803 0.048 0.000 0.932 126 Q CB -0.072 28.686 28.738 0.033 0.000 1.058 126 Q HN 0.817 nan 8.270 nan 0.000 0.517 127 D N -0.459 119.990 120.400 0.081 0.000 2.440 127 D HA 0.334 4.974 4.640 -0.000 0.000 0.239 127 D C 0.819 177.137 176.300 0.030 0.000 1.084 127 D CA -0.497 53.528 54.000 0.042 0.000 0.843 127 D CB 1.935 42.745 40.800 0.017 0.000 1.097 127 D HN -0.005 nan 8.370 nan 0.000 0.531 128 V N 2.959 122.887 119.914 0.024 0.000 2.720 128 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 128 V C 2.216 178.309 176.094 -0.003 0.000 1.082 128 V CA 2.202 64.516 62.300 0.024 0.000 1.101 128 V CB -0.993 30.848 31.823 0.031 0.000 0.693 128 V HN 0.759 nan 8.190 nan 0.000 0.479 129 T N -2.045 112.492 114.554 -0.027 0.000 3.081 129 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 129 T C 0.840 175.473 174.700 -0.112 0.000 1.100 129 T CA 0.497 62.567 62.100 -0.050 0.000 1.038 129 T CB -0.049 68.794 68.868 -0.042 0.000 0.962 129 T HN 0.464 nan 8.240 nan 0.000 0.516 130 A N 1.609 124.326 122.820 -0.171 0.000 2.445 130 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 130 A C 0.130 177.428 177.584 -0.476 0.000 1.075 130 A CA -0.358 51.450 52.037 -0.381 0.000 0.777 130 A CB 0.257 18.923 19.000 -0.556 0.000 1.013 130 A HN 0.524 nan 8.150 nan 0.000 0.493 131 K N 0.526 120.615 120.400 -0.519 0.000 2.207 131 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 131 K C -1.782 174.493 176.600 -0.541 0.000 0.941 131 K CA -0.202 55.853 56.287 -0.388 0.000 0.825 131 K CB 1.722 34.107 32.500 -0.193 0.000 1.119 131 K HN 0.662 nan 8.250 nan 0.000 0.430 132 Y N -0.005 120.234 120.300 -0.101 0.000 2.499 132 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 132 Y C -0.250 175.627 175.900 -0.037 0.000 0.987 132 Y CA -1.014 57.056 58.100 -0.049 0.000 1.044 132 Y CB 2.246 40.715 38.460 0.016 0.000 1.245 132 Y HN 0.613 nan 8.280 nan 0.000 0.461 133 A N 1.909 124.824 122.820 0.158 0.000 2.337 133 A HA 0.859 5.179 4.320 -0.000 0.000 0.329 133 A C -1.450 176.190 177.584 0.093 0.000 1.146 133 A CA -0.697 51.382 52.037 0.069 0.000 0.800 133 A CB 0.980 19.977 19.000 -0.005 0.000 1.220 133 A HN 0.508 nan 8.150 nan 0.000 0.472 134 V N 2.243 122.155 119.914 -0.004 0.000 2.604 134 V HA 0.448 4.568 4.120 -0.000 0.000 0.305 134 V C -0.373 175.672 176.094 -0.082 0.000 1.043 134 V CA -0.624 61.630 62.300 -0.077 0.000 0.888 134 V CB 1.882 33.717 31.823 0.021 0.000 0.995 134 V HN 0.895 nan 8.190 nan 0.000 0.429 135 K N 5.437 125.789 120.400 -0.080 0.000 2.413 135 K HA 0.795 5.115 4.320 -0.000 0.000 0.257 135 K C -1.360 175.178 176.600 -0.103 0.000 0.946 135 K CA -0.604 55.688 56.287 0.008 0.000 0.823 135 K CB 1.980 34.593 32.500 0.188 0.000 1.109 135 K HN 0.544 nan 8.250 nan 0.000 0.427 136 L N -0.714 120.400 121.223 -0.182 0.000 2.415 136 L HA 0.681 5.021 4.340 -0.000 0.000 0.256 136 L C -1.119 175.483 176.870 -0.446 0.000 1.010 136 L CA -0.905 53.665 54.840 -0.450 0.000 0.826 136 L CB 1.997 43.952 42.059 -0.173 0.000 1.405 136 L HN 0.559 nan 8.230 nan 0.000 0.410 137 R N 1.614 121.748 120.500 -0.610 0.000 2.574 137 R HA 0.804 5.143 4.340 -0.000 0.000 0.288 137 R C -2.090 174.227 176.300 0.029 0.000 1.004 137 R CA -0.758 55.236 56.100 -0.176 0.000 0.895 137 R CB 1.889 32.145 30.300 -0.074 0.000 1.191 137 R HN 0.835 nan 8.270 nan 0.000 0.444 138 L N 4.061 125.389 121.223 0.175 0.000 2.342 138 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 138 L C -1.416 175.676 176.870 0.370 0.000 0.997 138 L CA -0.111 54.898 54.840 0.282 0.000 0.838 138 L CB 1.271 43.501 42.059 0.285 0.000 1.224 138 L HN 0.641 nan 8.230 nan 0.000 0.416 139 K N 3.704 124.296 120.400 0.321 0.000 2.443 139 K HA 0.875 5.195 4.320 -0.000 0.000 0.252 139 K C -0.647 175.916 176.600 -0.061 0.000 0.933 139 K CA -0.140 56.240 56.287 0.155 0.000 0.792 139 K CB 1.789 34.344 32.500 0.092 0.000 1.185 139 K HN 0.823 nan 8.250 nan 0.000 0.425 140 G N 1.955 110.347 108.800 -0.680 0.000 2.360 140 G HA2 0.164 4.124 3.960 -0.000 0.000 0.276 140 G HA3 0.164 4.124 3.960 -0.000 0.000 0.276 140 G C -1.840 172.242 174.900 -1.363 0.000 1.256 140 G CA -0.629 43.986 45.100 -0.807 0.000 0.890 140 G HN 0.538 nan 8.290 nan 0.000 0.486 141 E N -1.119 118.618 120.200 -0.771 0.000 2.335 141 E HA 0.538 4.888 4.350 -0.000 0.000 0.280 141 E C -1.914 174.668 176.600 -0.030 0.000 0.918 141 E CA -0.774 55.369 56.400 -0.428 0.000 0.765 141 E CB 2.495 32.046 29.700 -0.249 0.000 1.218 141 E HN 0.592 nan 8.360 nan 0.000 0.425 142 L N 4.862 126.162 121.223 0.129 0.000 2.296 142 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 142 L C -1.916 174.999 176.870 0.074 0.000 1.023 142 L CA -0.389 54.538 54.840 0.145 0.000 0.812 142 L CB 1.041 43.219 42.059 0.199 0.000 1.223 142 L HN 0.471 nan 8.230 nan 0.000 0.421 143 L N 6.431 127.685 121.223 0.052 0.000 2.372 143 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 143 L C -0.118 176.779 176.870 0.045 0.000 0.988 143 L CA -0.682 54.184 54.840 0.044 0.000 0.833 143 L CB 1.711 43.778 42.059 0.012 0.000 1.236 143 L HN 0.487 nan 8.230 nan 0.000 0.410 144 V N 0.260 120.220 119.914 0.076 0.000 3.051 144 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 144 V C 0.605 176.729 176.094 0.050 0.000 1.083 144 V CA -0.391 61.945 62.300 0.060 0.000 1.104 144 V CB 1.421 33.324 31.823 0.133 0.000 1.027 144 V HN 0.895 nan 8.190 nan 0.000 0.483 145 S N 2.501 118.218 115.700 0.028 0.000 2.499 145 S HA 0.774 5.244 4.470 -0.000 0.000 0.279 145 S C 0.549 175.208 174.600 0.099 0.000 1.219 145 S CA 0.155 58.379 58.200 0.040 0.000 1.062 145 S CB 0.341 63.545 63.200 0.007 0.000 0.978 145 S HN 2.736 nan 8.310 nan 0.000 0.489 146 G N 2.555 111.400 108.800 0.076 0.000 2.642 146 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.231 146 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.231 146 G C -0.487 174.466 174.900 0.089 0.000 1.338 146 G CA 0.178 45.325 45.100 0.079 0.000 0.883 146 G HN 0.679 nan 8.290 nan 0.000 0.570 147 D N 0.479 120.919 120.400 0.065 0.000 2.469 147 D HA 0.227 4.867 4.640 -0.000 0.000 0.215 147 D C 1.508 177.822 176.300 0.025 0.000 1.154 147 D CA 0.364 54.374 54.000 0.016 0.000 0.832 147 D CB 0.547 41.319 40.800 -0.046 0.000 1.008 147 D HN 0.596 nan 8.370 nan 0.000 0.506 148 E N -0.825 119.409 120.200 0.057 0.000 2.548 148 E HA 0.144 4.494 4.350 -0.000 0.000 0.206 148 E C -0.263 176.156 176.600 -0.302 0.000 1.005 148 E CA -0.112 56.221 56.400 -0.112 0.000 0.951 148 E CB 0.891 30.504 29.700 -0.145 0.000 1.035 148 E HN 0.150 nan 8.360 nan 0.000 0.470 152 D N 5.201 125.647 120.400 0.076 0.000 2.075 152 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 152 D C -0.069 176.333 176.300 0.171 0.000 0.985 152 D CA 2.203 56.267 54.000 0.107 0.000 0.834 152 D CB 0.300 41.176 40.800 0.127 0.000 0.987 152 D HN 0.444 nan 8.370 nan 0.000 0.452 153 Y N -1.935 118.435 120.300 0.118 0.000 2.562 153 Y HA 0.626 5.176 4.550 -0.000 0.000 0.345 153 Y C -1.431 174.565 175.900 0.161 0.000 1.045 153 Y CA -1.681 56.501 58.100 0.136 0.000 1.028 153 Y CB 1.325 39.865 38.460 0.133 0.000 1.297 153 Y HN -0.133 nan 8.280 nan 0.000 0.463 154 V N 4.510 124.701 119.914 0.461 0.000 2.752 154 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 154 V C -2.234 174.109 176.094 0.416 0.000 1.133 154 V CA -0.567 61.929 62.300 0.327 0.000 0.919 154 V CB 1.619 33.550 31.823 0.180 0.000 1.026 154 V HN 1.137 nan 8.190 nan 0.000 0.429 155 Y N 4.220 124.612 120.300 0.154 0.000 2.571 155 Y HA 0.947 5.497 4.550 -0.000 0.000 0.341 155 Y C -0.480 175.407 175.900 -0.022 0.000 1.076 155 Y CA -0.800 57.337 58.100 0.062 0.000 1.029 155 Y CB 1.484 39.990 38.460 0.077 0.000 1.308 155 Y HN 0.931 nan 8.280 nan 0.000 0.461 156 A N 2.796 125.627 122.820 0.019 0.000 2.305 156 A HA 0.695 5.015 4.320 -0.000 0.000 0.322 156 A C -0.930 176.709 177.584 0.092 0.000 1.187 156 A CA -0.652 51.314 52.037 -0.119 0.000 0.825 156 A CB 1.345 20.244 19.000 -0.170 0.000 1.164 156 A HN 0.843 nan 8.150 nan 0.000 0.498 157 Q N 1.507 121.346 119.800 0.066 0.000 2.305 157 Q HA 0.614 4.954 4.340 -0.000 0.000 0.271 157 Q C -2.209 173.928 176.000 0.229 0.000 1.046 157 Q CA -0.651 55.252 55.803 0.166 0.000 0.798 157 Q CB 1.938 30.808 28.738 0.219 0.000 1.286 157 Q HN 0.710 nan 8.270 nan 0.000 0.435 158 L N 3.275 124.598 121.223 0.167 0.000 2.325 158 L HA 0.974 5.314 4.340 -0.000 0.000 0.281 158 L C -1.620 175.278 176.870 0.046 0.000 1.004 158 L CA -0.010 54.919 54.840 0.149 0.000 0.823 158 L CB 1.530 43.566 42.059 -0.037 0.000 1.236 158 L HN 0.766 nan 8.230 nan 0.000 0.415 159 A N 2.394 125.223 122.820 0.015 0.000 2.601 159 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 159 A C 0.094 177.605 177.584 -0.122 0.000 1.075 159 A CA 0.104 51.960 52.037 -0.301 0.000 0.671 159 A CB 1.096 19.948 19.000 -0.248 0.000 1.277 159 A HN 0.837 nan 8.150 nan 0.000 0.417 160 S N -0.433 115.104 115.700 -0.272 0.000 2.575 160 S HA 0.476 4.946 4.470 -0.000 0.000 0.215 160 S C 0.242 174.999 174.600 0.262 0.000 0.966 160 S CA 0.158 58.439 58.200 0.136 0.000 0.911 160 S CB -0.701 62.652 63.200 0.256 0.000 0.780 160 S HN 0.534 nan 8.310 nan 0.000 0.514 161 L N 0.388 121.655 121.223 0.075 0.000 2.327 161 L HA 0.622 4.962 4.340 -0.000 0.000 0.258 161 L C -1.057 175.559 176.870 -0.424 0.000 1.024 161 L CA -1.217 53.574 54.840 -0.082 0.000 0.825 161 L CB 1.763 43.733 42.059 -0.148 0.000 1.386 161 L HN 0.173 nan 8.230 nan 0.000 0.417 162 F N 1.718 121.210 119.950 -0.763 0.000 2.405 162 F HA 0.240 4.767 4.527 -0.000 0.000 0.355 162 F C 0.882 176.435 175.800 -0.412 0.000 1.121 162 F CA -0.057 57.515 58.000 -0.713 0.000 1.112 162 F CB 0.741 39.283 39.000 -0.763 0.000 1.126 162 F HN 0.591 nan 8.300 nan 0.000 0.481 163 Q N 4.468 123.751 119.800 -0.861 0.000 2.435 163 Q HA -0.176 4.164 4.340 -0.000 0.000 0.312 163 Q C -2.231 173.368 176.000 -0.669 0.000 1.333 163 Q CA -0.153 55.117 55.803 -0.889 0.000 0.883 163 Q CB -0.974 27.251 28.738 -0.855 0.000 1.170 163 Q HN 0.367 nan 8.270 nan 0.000 0.443 164 P HA 0.047 nan 4.420 nan 0.000 0.271 164 P C -1.199 175.620 177.300 -0.802 0.000 1.216 164 P CA 0.373 62.852 63.100 -1.035 0.000 0.771 164 P CB 0.353 31.023 31.700 -1.717 0.000 0.864 165 Y N 3.806 123.709 120.300 -0.661 0.000 2.433 165 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 165 Y C -2.440 173.494 175.900 0.058 0.000 1.026 165 Y CA -2.202 55.699 58.100 -0.333 0.000 1.037 165 Y CB 1.978 40.114 38.460 -0.540 0.000 1.245 165 Y HN 0.308 nan 8.280 nan 0.000 0.443 166 P HA 0.317 nan 4.420 nan 0.000 0.279 166 P C -2.582 174.496 177.300 -0.370 0.000 1.239 166 P CA -1.692 60.793 63.100 -1.024 0.000 0.789 166 P CB 1.436 32.654 31.700 -0.803 0.000 0.933 167 P HA -0.151 nan 4.420 nan 0.000 0.218 167 P C 1.328 178.598 177.300 -0.050 0.000 1.148 167 P CA 1.589 64.563 63.100 -0.211 0.000 0.822 167 P CB -0.318 31.210 31.700 -0.285 0.000 0.784 168 A N -0.352 122.394 122.820 -0.125 0.000 2.131 168 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 168 A C 1.894 179.450 177.584 -0.046 0.000 1.158 168 A CA 1.630 53.620 52.037 -0.078 0.000 0.665 168 A CB -1.266 17.667 19.000 -0.112 0.000 0.795 168 A HN 0.149 nan 8.150 nan 0.000 0.460 169 N N -1.246 117.435 118.700 -0.033 0.000 2.463 169 N HA 0.102 4.842 4.740 -0.000 0.000 0.181 169 N C -0.685 174.659 175.510 -0.276 0.000 1.078 169 N CA 0.459 53.404 53.050 -0.175 0.000 0.902 169 N CB -0.126 38.180 38.487 -0.302 0.000 0.970 169 N HN 0.426 nan 8.380 nan 0.000 0.451 170 F N 0.055 119.940 119.950 -0.107 0.000 2.388 170 F HA 0.349 4.876 4.527 -0.000 0.000 0.358 170 F C -1.421 174.337 175.800 -0.070 0.000 1.122 170 F CA -2.293 55.653 58.000 -0.091 0.000 1.056 170 F CB 2.031 40.955 39.000 -0.126 0.000 1.155 170 F HN -0.153 nan 8.300 nan 0.000 0.461 171 P HA -0.144 nan 4.420 nan 0.000 0.221 171 P C 0.831 178.186 177.300 0.091 0.000 1.145 171 P CA 1.170 64.329 63.100 0.099 0.000 0.795 171 P CB 0.248 32.003 31.700 0.090 0.000 0.775 172 E N -1.247 118.985 120.200 0.052 0.000 2.418 172 E HA -0.023 4.327 4.350 -0.000 0.000 0.197 172 E C 0.236 176.507 176.600 -0.549 0.000 1.026 172 E CA 0.336 56.632 56.400 -0.174 0.000 0.862 172 E CB -0.310 29.384 29.700 -0.010 0.000 0.799 172 E HN 0.061 nan 8.360 nan 0.000 0.518 173 V N 2.730 122.477 119.914 -0.278 0.000 2.389 173 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 173 V C -0.126 175.881 176.094 -0.144 0.000 1.049 173 V CA -0.321 61.815 62.300 -0.272 0.000 0.932 173 V CB -0.264 31.490 31.823 -0.116 0.000 1.011 173 V HN -0.021 nan 8.190 nan 0.000 0.475 177 K N 3.933 124.399 120.400 0.111 0.000 2.502 177 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 177 K C 0.100 176.786 176.600 0.143 0.000 0.947 177 K CA -0.159 56.188 56.287 0.100 0.000 0.834 177 K CB 2.075 34.633 32.500 0.097 0.000 1.112 177 K HN 0.832 nan 8.250 nan 0.000 0.427 178 G N 0.884 109.758 108.800 0.124 0.000 2.569 178 G HA2 0.699 4.659 3.960 -0.000 0.000 0.300 178 G HA3 0.699 4.659 3.960 -0.000 0.000 0.300 178 G C -0.091 174.926 174.900 0.195 0.000 1.269 178 G CA -0.324 44.885 45.100 0.182 0.000 0.959 178 G HN 0.723 nan 8.290 nan 0.000 0.478 182 L N 0.652 121.970 121.223 0.159 0.000 2.200 182 L HA 0.373 4.713 4.340 -0.000 0.000 0.200 182 L C 0.750 177.711 176.870 0.151 0.000 1.072 182 L CA 2.086 57.004 54.840 0.131 0.000 0.787 182 L CB 0.230 42.347 42.059 0.097 0.000 0.957 182 L HN 0.194 nan 8.230 nan 0.000 0.459 183 G N -2.206 106.672 108.800 0.130 0.000 2.619 183 G HA2 0.443 4.403 3.960 -0.000 0.000 0.305 183 G HA3 0.443 4.403 3.960 -0.000 0.000 0.305 183 G C -1.454 173.441 174.900 -0.008 0.000 1.330 183 G CA -0.171 44.964 45.100 0.059 0.000 0.789 183 G HN -0.083 nan 8.290 nan 0.000 0.487 184 T N 0.655 115.159 114.554 -0.082 0.000 2.829 184 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 184 T C -1.150 173.453 174.700 -0.162 0.000 0.990 184 T CA 0.066 62.163 62.100 -0.005 0.000 1.028 184 T CB 0.965 69.849 68.868 0.028 0.000 0.951 184 T HN 0.248 nan 8.240 nan 0.000 0.460 185 F N 2.427 122.425 119.950 0.080 0.000 2.480 185 F HA 0.328 4.855 4.527 -0.000 0.000 0.329 185 F C 1.042 176.885 175.800 0.071 0.000 1.091 185 F CA -1.350 56.700 58.000 0.083 0.000 0.972 185 F CB 1.077 40.126 39.000 0.082 0.000 1.150 185 F HN 0.573 nan 8.300 nan 0.000 0.467 186 D N 0.463 121.013 120.400 0.250 0.000 2.363 186 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 186 D C 0.706 177.123 176.300 0.195 0.000 1.236 186 D CA -0.091 54.030 54.000 0.202 0.000 0.927 186 D CB 0.901 41.823 40.800 0.204 0.000 1.150 186 D HN 0.474 nan 8.370 nan 0.000 0.458 187 S N -0.179 115.593 115.700 0.120 0.000 2.400 187 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 187 S C 1.304 175.776 174.600 -0.213 0.000 1.025 187 S CA 0.984 59.133 58.200 -0.085 0.000 0.993 187 S CB -0.429 62.636 63.200 -0.226 0.000 0.808 187 S HN 0.489 nan 8.310 nan 0.000 0.478 188 F N 1.119 121.121 119.950 0.087 0.000 2.732 188 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 188 F C 0.845 176.711 175.800 0.111 0.000 1.110 188 F CA -0.299 57.750 58.000 0.081 0.000 1.355 188 F CB -0.058 38.985 39.000 0.072 0.000 1.081 188 F HN -0.139 nan 8.300 nan 0.000 0.565 189 R N 0.205 120.862 120.500 0.262 0.000 3.525 189 R HA -0.241 4.099 4.340 -0.000 0.000 0.276 189 R C 0.959 177.445 176.300 0.310 0.000 1.116 189 R CA 0.426 56.705 56.100 0.297 0.000 0.745 189 R CB -2.254 28.135 30.300 0.148 0.000 1.185 189 R HN 0.418 nan 8.270 nan 0.000 0.454 190 R N 0.006 120.678 120.500 0.286 0.000 2.210 190 R HA 0.006 4.346 4.340 -0.000 0.000 0.203 190 R C 0.898 177.314 176.300 0.193 0.000 1.010 190 R CA 1.437 57.675 56.100 0.229 0.000 1.008 190 R CB 0.429 30.842 30.300 0.189 0.000 0.923 190 R HN 0.460 nan 8.270 nan 0.000 0.469 191 T N -3.348 111.325 114.554 0.198 0.000 2.909 191 T HA 0.421 4.770 4.350 -0.000 0.000 0.299 191 T C -0.967 173.737 174.700 0.007 0.000 1.073 191 T CA -0.958 61.203 62.100 0.103 0.000 0.999 191 T CB 2.100 71.000 68.868 0.054 0.000 1.098 191 T HN 0.042 nan 8.240 nan 0.000 0.477 192 C N 3.043 122.278 119.300 -0.109 0.000 2.346 192 C HA 0.744 5.204 4.460 -0.000 0.000 0.326 192 C C -0.081 174.820 174.990 -0.149 0.000 1.224 192 C CA -0.079 58.695 59.018 -0.407 0.000 1.408 192 C CB -0.181 27.291 27.740 -0.448 0.000 2.089 192 C HN 1.040 nan 8.230 nan 0.000 0.456 193 T N 7.045 121.476 114.554 -0.204 0.000 2.756 193 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 193 T C -0.653 173.966 174.700 -0.136 0.000 0.985 193 T CA -0.025 61.939 62.100 -0.227 0.000 0.955 193 T CB 0.202 68.974 68.868 -0.161 0.000 0.930 193 T HN 0.591 nan 8.240 nan 0.000 0.451 194 F N 0.530 120.440 119.950 -0.066 0.000 2.563 194 F HA 0.851 5.378 4.527 -0.000 0.000 0.316 194 F C -0.574 175.230 175.800 0.007 0.000 1.076 194 F CA -1.492 56.488 58.000 -0.034 0.000 0.921 194 F CB 1.548 40.527 39.000 -0.035 0.000 1.209 194 F HN 0.257 nan 8.300 nan 0.000 0.462 195 D N 3.642 124.180 120.400 0.229 0.000 2.337 195 D HA 0.334 4.974 4.640 -0.000 0.000 0.238 195 D C -1.178 175.233 176.300 0.184 0.000 1.331 195 D CA -0.139 53.970 54.000 0.181 0.000 0.967 195 D CB 1.027 41.882 40.800 0.091 0.000 1.382 195 D HN 0.766 nan 8.370 nan 0.000 0.549 196 I N -0.190 120.507 120.570 0.212 0.000 2.797 196 I HA 0.832 5.002 4.170 -0.000 0.000 0.307 196 I C -0.311 175.898 176.117 0.153 0.000 1.033 196 I CA -0.676 60.726 61.300 0.170 0.000 1.071 196 I CB 2.336 40.434 38.000 0.164 0.000 1.255 196 I HN 0.173 nan 8.210 nan 0.000 0.445 197 T N 0.860 115.500 114.554 0.145 0.000 2.906 197 T HA 0.610 4.960 4.350 -0.000 0.000 0.295 197 T C -1.328 173.489 174.700 0.196 0.000 1.061 197 T CA -0.713 61.466 62.100 0.131 0.000 1.000 197 T CB 1.816 70.749 68.868 0.108 0.000 1.103 197 T HN 0.772 nan 8.240 nan 0.000 0.486 198 Y N 0.914 121.216 120.300 0.004 0.000 2.433 198 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 198 Y C -1.930 173.962 175.900 -0.014 0.000 1.026 198 Y CA -0.942 57.162 58.100 0.005 0.000 1.037 198 Y CB 2.218 40.681 38.460 0.005 0.000 1.245 198 Y HN 0.848 nan 8.280 nan 0.000 0.443 199 D N 5.575 125.677 120.400 -0.496 0.000 2.411 199 D HA 0.332 4.972 4.640 -0.000 0.000 0.239 199 D C -1.250 174.761 176.300 -0.482 0.000 1.307 199 D CA -0.236 53.546 54.000 -0.364 0.000 0.930 199 D CB 0.399 41.110 40.800 -0.148 0.000 1.395 199 D HN 0.541 nan 8.370 nan 0.000 0.536 200 R N 0.450 120.576 120.500 -0.622 0.000 2.855 200 R HA 0.730 5.070 4.340 -0.000 0.000 0.266 200 R C -0.314 175.844 176.300 -0.236 0.000 1.034 200 R CA -0.763 55.072 56.100 -0.442 0.000 0.944 200 R CB 1.362 31.331 30.300 -0.552 0.000 1.219 200 R HN 0.407 nan 8.270 nan 0.000 0.474 201 S N -1.245 114.370 115.700 -0.142 0.000 2.732 201 S HA 0.479 4.948 4.470 -0.000 0.000 0.293 201 S C -0.841 173.725 174.600 -0.058 0.000 1.159 201 S CA -0.577 57.570 58.200 -0.088 0.000 0.847 201 S CB 1.674 64.819 63.200 -0.093 0.000 1.169 201 S HN 0.548 nan 8.310 nan 0.000 0.501 202 D N -0.007 120.365 120.400 -0.047 0.000 2.870 202 D HA -0.105 4.535 4.640 -0.000 0.000 0.228 202 D C -0.639 175.648 176.300 -0.021 0.000 1.147 202 D CA 0.821 54.799 54.000 -0.036 0.000 0.757 202 D CB -1.755 39.031 40.800 -0.023 0.000 1.091 202 D HN 0.575 nan 8.370 nan 0.000 0.429 203 L N -0.185 121.017 121.223 -0.036 0.000 2.334 203 L HA 0.486 4.825 4.340 -0.000 0.000 0.277 203 L C 0.868 177.783 176.870 0.075 0.000 1.075 203 L CA -0.334 54.445 54.840 -0.101 0.000 0.804 203 L CB 1.790 43.593 42.059 -0.427 0.000 1.174 203 L HN -0.046 nan 8.230 nan 0.000 0.438 204 S N 2.603 118.409 115.700 0.177 0.000 2.500 204 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 204 S C -0.915 173.939 174.600 0.424 0.000 1.092 204 S CA -0.478 57.830 58.200 0.180 0.000 1.030 204 S CB 0.856 64.140 63.200 0.140 0.000 1.031 204 S HN 0.448 nan 8.310 nan 0.000 0.483 205 F N 0.885 121.038 119.950 0.338 0.000 2.770 205 F HA 0.591 5.118 4.527 -0.000 0.000 0.313 205 F C 0.363 176.299 175.800 0.228 0.000 1.154 205 F CA -0.929 57.257 58.000 0.310 0.000 0.923 205 F CB 0.589 39.814 39.000 0.374 0.000 1.301 205 F HN 0.308 nan 8.300 nan 0.000 0.449 206 S N -0.723 115.246 115.700 0.448 0.000 2.412 206 S HA 0.185 4.655 4.470 -0.000 0.000 0.223 206 S C -0.040 174.791 174.600 0.384 0.000 1.048 206 S CA 0.423 58.810 58.200 0.312 0.000 0.954 206 S CB -0.058 63.267 63.200 0.208 0.000 0.840 206 S HN 0.626 nan 8.310 nan 0.000 0.503 207 Q N 0.237 120.242 119.800 0.342 0.000 2.375 207 Q HA 0.627 4.967 4.340 -0.000 0.000 0.271 207 Q C -1.796 174.109 176.000 -0.160 0.000 1.074 207 Q CA -0.564 55.262 55.803 0.038 0.000 0.808 207 Q CB 2.456 31.124 28.738 -0.117 0.000 1.327 207 Q HN 0.125 nan 8.270 nan 0.000 0.441 208 L N 2.451 123.394 121.223 -0.466 0.000 2.356 208 L HA 0.508 4.848 4.340 -0.000 0.000 0.277 208 L C -1.934 174.686 176.870 -0.417 0.000 0.996 208 L CA -0.310 54.204 54.840 -0.543 0.000 0.822 208 L CB 0.980 42.520 42.059 -0.865 0.000 1.256 208 L HN 0.524 nan 8.230 nan 0.000 0.413 209 Y N 5.073 125.343 120.300 -0.050 0.000 2.393 209 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 209 Y C -0.862 175.078 175.900 0.067 0.000 0.988 209 Y CA -0.454 57.657 58.100 0.019 0.000 1.078 209 Y CB 1.888 40.381 38.460 0.055 0.000 1.203 209 Y HN 0.483 nan 8.280 nan 0.000 0.453 210 F N 4.547 124.479 119.950 -0.030 0.000 2.612 210 F HA 0.522 5.049 4.527 -0.000 0.000 0.332 210 F C -1.334 174.358 175.800 -0.181 0.000 1.167 210 F CA -1.199 56.728 58.000 -0.122 0.000 0.970 210 F CB 0.740 39.618 39.000 -0.203 0.000 1.234 210 F HN 0.562 nan 8.300 nan 0.000 0.453 211 N N 5.566 123.991 118.700 -0.457 0.000 2.416 211 N HA 0.494 5.234 4.740 -0.000 0.000 0.276 211 N C -1.768 173.263 175.510 -0.799 0.000 1.261 211 N CA -0.634 51.996 53.050 -0.700 0.000 0.790 211 N CB 3.026 40.962 38.487 -0.918 0.000 1.554 211 N HN 0.440 nan 8.380 nan 0.000 0.481 212 L N 1.407 122.151 121.223 -0.799 0.000 2.295 212 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 212 L C -1.026 175.323 176.870 -0.868 0.000 1.035 212 L CA -0.564 53.864 54.840 -0.687 0.000 0.806 212 L CB 0.585 42.359 42.059 -0.475 0.000 1.214 212 L HN 0.389 nan 8.230 nan 0.000 0.426 213 F N 4.024 123.602 119.950 -0.620 0.000 2.467 213 F HA 0.586 5.113 4.527 -0.000 0.000 0.336 213 F C 0.055 175.694 175.800 -0.267 0.000 1.123 213 F CA -0.367 57.344 58.000 -0.481 0.000 0.964 213 F CB 1.500 40.072 39.000 -0.712 0.000 1.136 213 F HN 0.167 nan 8.300 nan 0.000 0.447 214 I N 2.567 123.000 120.570 -0.228 0.000 2.730 214 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 214 I C -1.050 174.512 176.117 -0.925 0.000 1.089 214 I CA -0.808 60.134 61.300 -0.597 0.000 1.041 214 I CB 2.573 40.111 38.000 -0.770 0.000 1.235 214 I HN 0.494 nan 8.210 nan 0.000 0.423 215 N N 4.779 122.813 118.700 -1.109 0.000 2.260 215 N HA 0.652 5.392 4.740 -0.000 0.000 0.293 215 N C -1.838 173.456 175.510 -0.360 0.000 1.058 215 N CA -0.467 52.158 53.050 -0.709 0.000 0.824 215 N CB 1.702 39.834 38.487 -0.591 0.000 1.551 215 N HN 0.459 nan 8.380 nan 0.000 0.475 216 L N 1.627 122.755 121.223 -0.158 0.000 2.334 216 L HA 0.900 5.240 4.340 -0.000 0.000 0.276 216 L C -0.245 176.808 176.870 0.305 0.000 1.014 216 L CA -1.176 53.727 54.840 0.105 0.000 0.815 216 L CB 1.821 43.938 42.059 0.096 0.000 1.268 216 L HN 0.610 nan 8.230 nan 0.000 0.428 217 A N 1.548 124.585 122.820 0.362 0.000 2.355 217 A HA 0.966 5.285 4.320 -0.000 0.000 0.317 217 A C -0.155 177.533 177.584 0.173 0.000 1.094 217 A CA -0.028 52.168 52.037 0.264 0.000 0.764 217 A CB 1.773 20.838 19.000 0.109 0.000 1.230 217 A HN 0.848 nan 8.150 nan 0.000 0.448 218 G N -0.354 108.299 108.800 -0.245 0.000 2.570 218 G HA2 0.456 4.416 3.960 -0.000 0.000 0.310 218 G HA3 0.456 4.416 3.960 -0.000 0.000 0.310 218 G C -0.756 173.697 174.900 -0.744 0.000 1.266 218 G CA -0.203 44.407 45.100 -0.816 0.000 0.825 218 G HN 0.413 nan 8.290 nan 0.000 0.483 219 Q N -0.600 118.695 119.800 -0.841 0.000 2.189 219 Q HA 0.279 4.619 4.340 -0.000 0.000 0.223 219 Q C 0.467 176.270 176.000 -0.328 0.000 0.828 219 Q CA 0.366 55.911 55.803 -0.429 0.000 0.967 219 Q CB 1.175 29.746 28.738 -0.279 0.000 1.139 219 Q HN 0.317 nan 8.270 nan 0.000 0.497 220 K N 0.657 120.787 120.400 -0.450 0.000 2.400 220 K HA 0.414 4.734 4.320 -0.000 0.000 0.249 220 K C 1.109 177.898 176.600 0.314 0.000 1.069 220 K CA -0.487 55.804 56.287 0.007 0.000 0.965 220 K CB 0.682 33.309 32.500 0.212 0.000 1.365 220 K HN 0.015 nan 8.250 nan 0.000 0.539 221 R N -0.273 120.468 120.500 0.402 0.000 2.476 221 R HA 0.186 4.526 4.340 -0.000 0.000 0.276 221 R C -0.018 176.491 176.300 0.347 0.000 0.941 221 R CA -0.154 56.196 56.100 0.417 0.000 1.088 221 R CB 0.444 30.892 30.300 0.247 0.000 1.216 221 R HN 0.630 nan 8.270 nan 0.000 0.533 222 E N 0.765 121.175 120.200 0.349 0.000 2.408 222 E HA 0.363 4.713 4.350 -0.000 0.000 0.275 222 E C -1.600 174.974 176.600 -0.043 0.000 0.935 222 E CA -1.119 55.325 56.400 0.074 0.000 0.775 222 E CB 1.764 31.491 29.700 0.046 0.000 1.277 222 E HN 0.075 nan 8.360 nan 0.000 0.455 223 N N 0.889 119.401 118.700 -0.313 0.000 2.431 223 N HA 0.174 4.914 4.740 -0.000 0.000 0.275 223 N C -1.409 173.930 175.510 -0.286 0.000 1.091 223 N CA -0.554 52.277 53.050 -0.365 0.000 0.922 223 N CB 2.135 40.109 38.487 -0.856 0.000 1.666 223 N HN 0.441 nan 8.380 nan 0.000 0.484 224 R N 2.111 122.505 120.500 -0.177 0.000 2.308 224 R HA 0.287 4.627 4.340 -0.000 0.000 0.325 224 R C -0.368 175.836 176.300 -0.160 0.000 1.161 224 R CA -0.411 55.592 56.100 -0.162 0.000 1.022 224 R CB 0.623 30.862 30.300 -0.101 0.000 1.091 224 R HN 0.206 nan 8.270 nan 0.000 0.497 225 V N 3.570 123.355 119.914 -0.215 0.000 2.546 225 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 225 V C 0.566 176.582 176.094 -0.131 0.000 1.050 225 V CA -0.608 61.596 62.300 -0.160 0.000 0.981 225 V CB 1.367 33.070 31.823 -0.201 0.000 0.990 225 V HN 0.616 nan 8.190 nan 0.000 0.474 226 R N 3.688 124.141 120.500 -0.078 0.000 2.346 226 R HA 0.673 5.013 4.340 -0.000 0.000 0.311 226 R C -1.414 174.861 176.300 -0.042 0.000 0.983 226 R CA -0.706 55.347 56.100 -0.078 0.000 0.880 226 R CB 1.310 31.567 30.300 -0.071 0.000 1.100 226 R HN 0.599 nan 8.270 nan 0.000 0.453 227 L N 4.265 125.456 121.223 -0.054 0.000 2.325 227 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 227 L C -0.926 175.925 176.870 -0.031 0.000 1.004 227 L CA -0.374 54.470 54.840 0.007 0.000 0.823 227 L CB 1.422 43.510 42.059 0.048 0.000 1.236 227 L HN 0.673 nan 8.230 nan 0.000 0.415 228 R N 5.640 126.132 120.500 -0.013 0.000 2.393 228 R HA 0.615 4.955 4.340 -0.000 0.000 0.310 228 R C -1.394 174.930 176.300 0.040 0.000 0.968 228 R CA -0.701 55.381 56.100 -0.030 0.000 0.867 228 R CB 1.022 31.277 30.300 -0.076 0.000 1.124 228 R HN 0.620 nan 8.270 nan 0.000 0.450 229 I N 4.263 124.910 120.570 0.129 0.000 2.382 229 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 229 I C -0.513 175.676 176.117 0.121 0.000 1.007 229 I CA -0.774 60.629 61.300 0.171 0.000 1.142 229 I CB 1.272 39.421 38.000 0.248 0.000 1.289 229 I HN 0.622 nan 8.210 nan 0.000 0.453 230 D N 5.555 125.992 120.400 0.062 0.000 2.399 230 D HA 0.052 4.692 4.640 -0.000 0.000 0.241 230 D C 1.426 177.786 176.300 0.101 0.000 1.133 230 D CA -0.058 53.974 54.000 0.053 0.000 0.890 230 D CB 1.241 42.048 40.800 0.013 0.000 1.201 230 D HN 0.486 nan 8.370 nan 0.000 0.432 231 K N 1.004 121.463 120.400 0.098 0.000 2.360 231 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 231 K C 0.674 177.372 176.600 0.163 0.000 1.046 231 K CA 1.129 57.491 56.287 0.125 0.000 0.945 231 K CB 0.047 32.611 32.500 0.107 0.000 0.750 231 K HN 0.213 nan 8.250 nan 0.000 0.464 232 E N 1.446 121.738 120.200 0.154 0.000 2.409 232 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 232 E C -0.109 176.667 176.600 0.293 0.000 1.024 232 E CA 0.297 56.817 56.400 0.200 0.000 0.861 232 E CB 0.176 29.972 29.700 0.160 0.000 0.788 232 E HN 0.199 nan 8.360 nan 0.000 0.521 233 S N 0.637 116.484 115.700 0.246 0.000 2.562 233 S HA 0.268 4.737 4.470 -0.000 0.000 0.281 233 S C -0.434 174.379 174.600 0.353 0.000 1.333 233 S CA -0.227 58.121 58.200 0.246 0.000 1.052 233 S CB 0.099 63.421 63.200 0.203 0.000 0.884 233 S HN 0.302 nan 8.310 nan 0.000 0.506 234 Y N 0.279 120.723 120.300 0.239 0.000 2.677 234 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 234 Y C -1.748 174.341 175.900 0.314 0.000 1.196 234 Y CA -1.888 56.374 58.100 0.270 0.000 1.059 234 Y CB 0.908 39.505 38.460 0.229 0.000 1.315 234 Y HN 0.482 nan 8.280 nan 0.000 0.455 235 F N 1.372 121.479 119.950 0.262 0.000 2.574 235 F HA 0.689 5.216 4.527 -0.000 0.000 0.313 235 F C -1.570 174.358 175.800 0.213 0.000 1.130 235 F CA -0.426 57.639 58.000 0.109 0.000 0.936 235 F CB 2.016 41.075 39.000 0.099 0.000 1.219 235 F HN 0.713 nan 8.300 nan 0.000 0.445 236 E N 5.665 125.502 120.200 -0.605 0.000 2.272 236 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 236 E C -1.970 174.086 176.600 -0.906 0.000 0.877 236 E CA -1.134 54.935 56.400 -0.552 0.000 0.755 236 E CB 3.023 32.645 29.700 -0.131 0.000 1.192 236 E HN 0.551 nan 8.360 nan 0.000 0.422 237 L N 3.240 123.962 121.223 -0.834 0.000 2.381 237 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 237 L C -1.997 174.546 176.870 -0.545 0.000 0.988 237 L CA -0.504 53.982 54.840 -0.591 0.000 0.824 237 L CB 0.878 42.593 42.059 -0.572 0.000 1.263 237 L HN 0.458 nan 8.230 nan 0.000 0.410 238 Y N 2.640 122.885 120.300 -0.093 0.000 2.376 238 Y HA 0.442 4.992 4.550 -0.000 0.000 0.340 238 Y C 0.028 175.950 175.900 0.036 0.000 0.965 238 Y CA -0.594 57.482 58.100 -0.040 0.000 1.078 238 Y CB 1.760 40.179 38.460 -0.068 0.000 1.193 238 Y HN 0.544 nan 8.280 nan 0.000 0.452 239 E N 3.366 123.645 120.200 0.133 0.000 2.223 239 E HA 0.146 4.496 4.350 -0.000 0.000 0.282 239 E C -0.919 175.637 176.600 -0.074 0.000 1.046 239 E CA -0.413 55.940 56.400 -0.078 0.000 0.857 239 E CB 0.673 30.315 29.700 -0.096 0.000 1.055 239 E HN 0.649 nan 8.360 nan 0.000 0.409 240 Q N 2.045 121.754 119.800 -0.151 0.000 2.293 240 Q HA 0.128 4.468 4.340 -0.000 0.000 0.251 240 Q C 0.141 176.078 176.000 -0.106 0.000 0.930 240 Q CA -0.260 55.479 55.803 -0.106 0.000 0.893 240 Q CB 1.615 30.283 28.738 -0.118 0.000 1.215 240 Q HN 0.480 nan 8.270 nan 0.000 0.425 241 S N 0.000 115.655 115.700 -0.076 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 241 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 241 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517