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 1tyy_1_B DATA FIRST_RESID 5 DATA SEQUENCE NKVWVIGDAS VDLVPEKQNS YLKCPGGASA NVGVCVARLG GECGFIGCLG DATA SEQUENCE DDDAGRFLRQ VFQDNGVDVT FLRLDADLTS AVLIVNXXXX XXXXFTYLVH DATA SEQUENCE PGADTYVSPQ DLPPFRQYEW FYFSSIGLTD RPAREACLEG ARRXREAGGY DATA SEQUENCE VLFDVNLRSK XWGNTDEIPE LIARSAALAS ICKVSADELC QLSGASHWQD DATA SEQUENCE ARYYLRDLGC DTTIISLGAD GALLITAEGE FHFPAPRVDV VDTTGAGDAF DATA SEQUENCE VGGLLFTLSR ANCWDHALLA EAISNANACG AXAVTAKXXX TALPFPDQLN DATA SEQUENCE TFLSSH 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.600 175.510 0.151 0.000 1.280 5 N CA 0.000 53.165 53.050 0.191 0.000 0.885 5 N CB 0.000 38.672 38.487 0.309 0.000 1.341 6 K N 0.816 121.277 120.400 0.101 0.000 2.326 6 K HA 0.489 4.811 4.320 0.004 0.000 0.275 6 K C -0.967 175.617 176.600 -0.026 0.000 1.018 6 K CA -0.345 55.906 56.287 -0.061 0.000 0.962 6 K CB 0.635 33.001 32.500 -0.224 0.000 0.953 6 K HN 0.325 nan 8.250 nan 0.000 0.475 7 V N 4.912 124.744 119.914 -0.136 0.000 2.347 7 V HA 0.249 4.372 4.120 0.004 0.000 0.280 7 V C -1.013 175.008 176.094 -0.122 0.000 1.021 7 V CA -0.698 61.602 62.300 0.001 0.000 0.847 7 V CB 0.605 32.416 31.823 -0.020 0.000 0.990 7 V HN 0.720 nan 8.190 nan 0.000 0.444 8 W N 3.760 125.186 121.300 0.211 0.000 2.349 8 W HA 0.663 5.326 4.660 0.004 0.000 0.309 8 W C -0.446 176.126 176.519 0.089 0.000 1.083 8 W CA -0.670 56.785 57.345 0.182 0.000 1.224 8 W CB 1.731 31.389 29.460 0.330 0.000 1.256 8 W HN 0.287 nan 8.180 nan 0.000 0.461 9 V N 6.135 126.206 119.914 0.262 0.000 2.417 9 V HA 0.476 4.599 4.120 0.004 0.000 0.291 9 V C -0.342 175.754 176.094 0.004 0.000 1.024 9 V CA -1.111 61.277 62.300 0.148 0.000 0.861 9 V CB 1.547 33.421 31.823 0.085 0.000 0.985 9 V HN 0.501 nan 8.190 nan 0.000 0.436 10 I N 3.610 124.162 120.570 -0.030 0.000 2.545 10 I HA 0.898 5.070 4.170 0.004 0.000 0.292 10 I C 0.359 176.458 176.117 -0.030 0.000 1.040 10 I CA 0.403 61.624 61.300 -0.132 0.000 1.068 10 I CB 1.810 39.815 38.000 0.008 0.000 1.251 10 I HN 0.828 nan 8.210 nan 0.000 0.424 11 G N 5.777 114.520 108.800 -0.096 0.000 2.384 11 G HA2 -0.023 3.940 3.960 0.004 0.000 0.150 11 G HA3 -0.023 3.940 3.960 0.004 0.000 0.150 11 G C -1.693 173.340 174.900 0.220 0.000 1.269 11 G CA -0.186 44.974 45.100 0.100 0.000 1.094 11 G HN 0.716 nan 8.290 nan 0.000 0.467 12 D N 0.770 121.341 120.400 0.286 0.000 2.350 12 D HA 0.616 5.258 4.640 0.004 0.000 0.249 12 D C 0.064 176.627 176.300 0.439 0.000 1.119 12 D CA 0.314 54.505 54.000 0.319 0.000 0.886 12 D CB 1.527 42.459 40.800 0.220 0.000 1.195 12 D HN 1.498 nan 8.370 nan 0.000 0.437 13 A N 1.665 124.709 122.820 0.373 0.000 2.530 13 A HA 0.572 4.895 4.320 0.004 0.000 0.279 13 A C -0.642 177.016 177.584 0.123 0.000 1.109 13 A CA -0.666 51.509 52.037 0.229 0.000 0.763 13 A CB 0.700 19.840 19.000 0.233 0.000 1.257 13 A HN 0.787 nan 8.150 nan 0.000 0.424 14 S N 0.505 116.241 115.700 0.060 0.000 2.595 14 S HA 0.777 5.250 4.470 0.004 0.000 0.281 14 S C -0.417 174.188 174.600 0.008 0.000 1.117 14 S CA -0.307 57.917 58.200 0.040 0.000 0.873 14 S CB 1.372 64.598 63.200 0.043 0.000 1.108 14 S HN 1.829 nan 8.310 nan 0.000 0.477 15 V N -0.407 119.507 119.914 0.000 0.000 2.348 15 V HA 0.578 4.700 4.120 0.004 0.000 0.270 15 V C -1.121 174.923 176.094 -0.082 0.000 1.037 15 V CA -0.557 61.734 62.300 -0.013 0.000 0.872 15 V CB 0.028 31.834 31.823 -0.029 0.000 1.002 15 V HN 0.780 nan 8.190 nan 0.000 0.464 16 D N 5.557 125.910 120.400 -0.077 0.000 2.295 16 D HA 0.492 5.135 4.640 0.004 0.000 0.248 16 D C -0.160 176.058 176.300 -0.137 0.000 1.154 16 D CA 0.090 54.020 54.000 -0.116 0.000 0.857 16 D CB 1.447 42.196 40.800 -0.085 0.000 1.117 16 D HN 0.610 nan 8.370 nan 0.000 0.468 17 L N 2.695 123.797 121.223 -0.202 0.000 2.276 17 L HA 0.446 4.788 4.340 0.004 0.000 0.286 17 L C -0.522 176.253 176.870 -0.158 0.000 1.061 17 L CA -0.813 53.883 54.840 -0.240 0.000 0.807 17 L CB 1.026 42.783 42.059 -0.503 0.000 1.177 17 L HN 0.069 nan 8.230 nan 0.000 0.429 18 V N 4.645 124.549 119.914 -0.018 0.000 2.540 18 V HA 0.370 4.492 4.120 0.004 0.000 0.302 18 V C -2.085 174.122 176.094 0.188 0.000 1.035 18 V CA -1.939 60.395 62.300 0.055 0.000 0.873 18 V CB 1.845 33.679 31.823 0.019 0.000 0.992 18 V HN 0.598 nan 8.190 nan 0.000 0.428 19 P HA 0.135 nan 4.420 nan 0.000 0.270 19 P C -0.045 177.283 177.300 0.047 0.000 1.216 19 P CA 0.460 63.651 63.100 0.151 0.000 0.788 19 P CB 0.976 32.730 31.700 0.090 0.000 0.883 20 E N 0.028 120.211 120.200 -0.027 0.000 1.869 20 E HA 0.100 4.452 4.350 0.004 0.000 0.121 20 E C 0.438 177.004 176.600 -0.057 0.000 1.708 20 E CA -0.673 55.708 56.400 -0.031 0.000 1.029 20 E CB 0.098 29.785 29.700 -0.021 0.000 1.888 20 E HN -0.029 nan 8.360 nan 0.000 0.649 21 K N 0.106 120.472 120.400 -0.056 0.000 2.485 21 K HA -0.140 4.183 4.320 0.004 0.000 0.221 21 K C -0.097 176.458 176.600 -0.075 0.000 0.715 21 K CA 2.011 58.264 56.287 -0.057 0.000 0.906 21 K CB -1.055 31.414 32.500 -0.052 0.000 0.426 21 K HN 0.520 nan 8.250 nan 0.000 0.971 22 Q N 1.596 121.347 119.800 -0.082 0.000 2.413 22 Q HA 0.348 4.691 4.340 0.004 0.000 0.258 22 Q C -0.264 175.663 176.000 -0.121 0.000 1.037 22 Q CA -0.181 55.569 55.803 -0.089 0.000 0.764 22 Q CB 0.172 28.872 28.738 -0.063 0.000 1.217 22 Q HN 0.488 nan 8.270 nan 0.000 0.490 23 N N 0.250 118.847 118.700 -0.172 0.000 2.754 23 N HA -0.128 4.615 4.740 0.004 0.000 0.248 23 N C -0.628 174.713 175.510 -0.282 0.000 1.093 23 N CA 1.410 54.321 53.050 -0.231 0.000 0.699 23 N CB -1.044 37.357 38.487 -0.144 0.000 1.016 23 N HN 0.773 nan 8.380 nan 0.000 0.552 24 S N -0.208 115.302 115.700 -0.316 0.000 2.571 24 S HA 0.651 5.123 4.470 0.004 0.000 0.284 24 S C -0.965 173.473 174.600 -0.271 0.000 1.128 24 S CA -0.570 57.482 58.200 -0.246 0.000 0.970 24 S CB 0.962 64.089 63.200 -0.121 0.000 1.039 24 S HN 0.182 nan 8.310 nan 0.000 0.485 25 Y N 2.339 122.607 120.300 -0.054 0.000 2.534 25 Y HA 0.711 5.264 4.550 0.004 0.000 0.329 25 Y C 0.019 175.873 175.900 -0.077 0.000 1.154 25 Y CA -1.009 57.054 58.100 -0.063 0.000 1.192 25 Y CB 1.289 39.706 38.460 -0.071 0.000 1.275 25 Y HN 0.666 nan 8.280 nan 0.000 0.491 26 L N 1.509 122.794 121.223 0.103 0.000 2.386 26 L HA 0.552 4.894 4.340 0.004 0.000 0.271 26 L C -1.140 175.693 176.870 -0.061 0.000 0.993 26 L CA -0.807 54.032 54.840 -0.002 0.000 0.819 26 L CB 1.403 43.462 42.059 -0.001 0.000 1.294 26 L HN 0.521 nan 8.230 nan 0.000 0.414 27 K N 3.748 124.050 120.400 -0.163 0.000 2.412 27 K HA 0.262 4.584 4.320 0.004 0.000 0.281 27 K C -0.926 175.609 176.600 -0.108 0.000 1.027 27 K CA -0.136 55.982 56.287 -0.281 0.000 0.989 27 K CB 0.818 32.861 32.500 -0.762 0.000 0.935 27 K HN 0.548 nan 8.250 nan 0.000 0.475 28 C N 5.138 124.412 119.300 -0.044 0.000 2.482 28 C HA 0.499 4.961 4.460 0.004 0.000 0.317 28 C C -2.676 172.368 174.990 0.090 0.000 1.197 28 C CA -2.181 56.859 59.018 0.037 0.000 1.432 28 C CB 0.927 28.662 27.740 -0.009 0.000 2.062 28 C HN 0.611 nan 8.230 nan 0.000 0.471 29 P HA 0.544 nan 4.420 nan 0.000 0.279 29 P C -0.154 177.126 177.300 -0.034 0.000 1.239 29 P CA 0.536 63.645 63.100 0.015 0.000 0.789 29 P CB 1.120 32.754 31.700 -0.111 0.000 0.933 30 G N 0.004 108.774 108.800 -0.050 0.000 2.682 30 G HA2 0.664 4.627 3.960 0.004 0.000 0.303 30 G HA3 0.664 4.627 3.960 0.004 0.000 0.303 30 G C -0.942 173.966 174.900 0.013 0.000 1.341 30 G CA -0.562 44.525 45.100 -0.022 0.000 0.784 30 G HN 0.726 nan 8.290 nan 0.000 0.497 31 G N -1.788 107.044 108.800 0.055 0.000 3.444 31 G HA2 0.424 4.387 3.960 0.004 0.000 0.685 31 G HA3 0.424 4.387 3.960 0.004 0.000 0.685 31 G C 0.865 175.853 174.900 0.147 0.000 1.145 31 G CA 0.694 45.868 45.100 0.124 0.000 0.973 31 G HN 2.035 nan 8.290 nan 0.000 0.525 32 A N 1.981 124.890 122.820 0.148 0.000 1.915 32 A HA -0.055 4.267 4.320 0.004 0.000 0.220 32 A C 2.779 180.471 177.584 0.180 0.000 1.198 32 A CA 3.166 55.292 52.037 0.148 0.000 0.647 32 A CB -0.576 18.525 19.000 0.169 0.000 0.825 32 A HN 1.630 nan 8.150 nan 0.000 0.456 33 S N -0.635 115.238 115.700 0.289 0.000 2.406 33 S HA 0.146 4.618 4.470 0.004 0.000 0.228 33 S C 2.219 177.048 174.600 0.381 0.000 1.020 33 S CA 0.916 59.317 58.200 0.336 0.000 0.965 33 S CB -0.346 63.105 63.200 0.418 0.000 0.798 33 S HN 0.822 nan 8.310 nan 0.000 0.488 34 A N 2.693 125.770 122.820 0.429 0.000 1.855 34 A HA -0.104 4.218 4.320 0.004 0.000 0.215 34 A C 1.915 179.632 177.584 0.222 0.000 1.191 34 A CA 1.622 53.901 52.037 0.403 0.000 0.613 34 A CB -0.865 18.253 19.000 0.197 0.000 0.829 34 A HN 0.442 nan 8.150 nan 0.000 0.442 35 N N 0.084 118.844 118.700 0.100 0.000 2.094 35 N HA -0.142 4.600 4.740 0.004 0.000 0.191 35 N C 1.522 177.016 175.510 -0.027 0.000 1.023 35 N CA 1.640 54.700 53.050 0.017 0.000 0.857 35 N CB -0.487 37.998 38.487 -0.004 0.000 1.013 35 N HN 0.240 nan 8.380 nan 0.000 0.426 36 V N 0.099 119.971 119.914 -0.070 0.000 2.307 36 V HA -0.134 3.989 4.120 0.004 0.000 0.245 36 V C 2.352 178.359 176.094 -0.145 0.000 1.045 36 V CA 2.058 64.240 62.300 -0.197 0.000 1.024 36 V CB -1.279 30.254 31.823 -0.484 0.000 0.651 36 V HN 0.417 nan 8.190 nan 0.000 0.449 37 G N -0.230 108.542 108.800 -0.045 0.000 2.440 37 G HA2 -0.209 3.753 3.960 0.004 0.000 0.218 37 G HA3 -0.209 3.753 3.960 0.004 0.000 0.218 37 G C 1.657 176.556 174.900 -0.002 0.000 1.154 37 G CA 1.262 46.353 45.100 -0.014 0.000 0.767 37 G HN 0.389 nan 8.290 nan 0.000 0.552 38 V N -0.105 119.847 119.914 0.064 0.000 2.515 38 V HA -0.164 3.958 4.120 0.004 0.000 0.250 38 V C 2.892 178.963 176.094 -0.037 0.000 1.058 38 V CA 1.507 63.836 62.300 0.048 0.000 1.064 38 V CB -0.383 31.472 31.823 0.054 0.000 0.675 38 V HN 0.574 nan 8.190 nan 0.000 0.461 39 C N -0.296 118.958 119.300 -0.077 0.000 2.462 39 C HA -0.108 4.355 4.460 0.004 0.000 0.278 39 C C 2.742 177.656 174.990 -0.127 0.000 1.253 39 C CA 1.312 60.255 59.018 -0.126 0.000 1.713 39 C CB -0.718 26.934 27.740 -0.147 0.000 2.049 39 C HN 0.414 nan 8.230 nan 0.000 0.477 40 V N 1.590 121.427 119.914 -0.129 0.000 2.392 40 V HA -0.172 3.950 4.120 0.004 0.000 0.249 40 V C 2.761 178.801 176.094 -0.090 0.000 1.059 40 V CA 2.211 64.433 62.300 -0.128 0.000 1.051 40 V CB -1.345 30.393 31.823 -0.142 0.000 0.658 40 V HN 0.697 nan 8.190 nan 0.000 0.455 41 A N -0.003 122.778 122.820 -0.065 0.000 1.835 41 A HA -0.227 4.095 4.320 0.004 0.000 0.215 41 A C 2.371 179.948 177.584 -0.012 0.000 1.199 41 A CA 1.884 53.901 52.037 -0.034 0.000 0.615 41 A CB -0.615 18.380 19.000 -0.008 0.000 0.838 41 A HN 0.449 nan 8.150 nan 0.000 0.444 42 R N -0.396 120.099 120.500 -0.007 0.000 2.119 42 R HA -0.133 4.210 4.340 0.004 0.000 0.246 42 R C 1.471 177.790 176.300 0.031 0.000 1.146 42 R CA 1.505 57.625 56.100 0.034 0.000 0.962 42 R CB -0.651 29.605 30.300 -0.073 0.000 0.863 42 R HN 0.519 nan 8.270 nan 0.000 0.442 43 L N 0.548 121.749 121.223 -0.037 0.000 2.737 43 L HA 0.092 4.434 4.340 0.004 0.000 0.246 43 L C 0.787 177.647 176.870 -0.017 0.000 1.153 43 L CA 0.412 55.231 54.840 -0.035 0.000 0.920 43 L CB -0.668 41.341 42.059 -0.084 0.000 1.090 43 L HN 0.463 nan 8.230 nan 0.000 0.430 44 G N 0.684 109.484 108.800 0.001 0.000 2.272 44 G HA2 -0.189 3.774 3.960 0.004 0.000 0.280 44 G HA3 -0.189 3.774 3.960 0.004 0.000 0.280 44 G C 0.341 175.230 174.900 -0.019 0.000 1.067 44 G CA 0.084 45.184 45.100 -0.001 0.000 0.902 44 G HN 0.582 nan 8.290 nan 0.000 0.500 45 G N -1.232 107.547 108.800 -0.036 0.000 2.644 45 G HA2 0.687 4.650 3.960 0.004 0.000 0.307 45 G HA3 0.687 4.650 3.960 0.004 0.000 0.307 45 G C -0.501 174.367 174.900 -0.052 0.000 1.250 45 G CA -0.135 44.936 45.100 -0.047 0.000 0.996 45 G HN 0.520 nan 8.290 nan 0.000 0.489 46 E N -0.864 119.300 120.200 -0.061 0.000 2.081 46 E HA 0.432 4.785 4.350 0.004 0.000 0.281 46 E C -1.013 175.493 176.600 -0.158 0.000 0.986 46 E CA -0.637 55.709 56.400 -0.090 0.000 0.796 46 E CB 0.916 30.572 29.700 -0.074 0.000 1.085 46 E HN 0.419 nan 8.360 nan 0.000 0.398 47 C N 3.802 122.997 119.300 -0.175 0.000 2.634 47 C HA 0.926 5.388 4.460 0.004 0.000 0.313 47 C C -0.022 174.799 174.990 -0.281 0.000 1.198 47 C CA -0.102 58.779 59.018 -0.230 0.000 1.605 47 C CB 0.685 28.341 27.740 -0.140 0.000 2.196 47 C HN 0.868 nan 8.230 nan 0.000 0.486 48 G N 3.258 111.826 108.800 -0.386 0.000 2.643 48 G HA2 0.606 4.569 3.960 0.004 0.000 0.305 48 G HA3 0.606 4.569 3.960 0.004 0.000 0.305 48 G C -1.516 173.490 174.900 0.177 0.000 1.387 48 G CA -0.296 44.668 45.100 -0.227 0.000 0.982 48 G HN 0.729 nan 8.290 nan 0.000 0.501 49 F N 2.898 122.846 119.950 -0.003 0.000 2.410 49 F HA 0.676 5.205 4.527 0.004 0.000 0.349 49 F C -0.046 175.877 175.800 0.205 0.000 1.117 49 F CA -1.101 56.876 58.000 -0.037 0.000 1.104 49 F CB 1.022 39.695 39.000 -0.546 0.000 1.122 49 F HN 0.232 nan 8.300 nan 0.000 0.483 50 I N 6.207 126.608 120.570 -0.281 0.000 2.355 50 I HA 0.725 4.897 4.170 0.004 0.000 0.288 50 I C 0.223 176.125 176.117 -0.357 0.000 0.999 50 I CA -0.293 60.952 61.300 -0.092 0.000 1.163 50 I CB 1.066 39.075 38.000 0.015 0.000 1.316 50 I HN 0.771 nan 8.210 nan 0.000 0.454 51 G N 4.397 113.167 108.800 -0.049 0.000 2.341 51 G HA2 0.474 4.437 3.960 0.004 0.000 0.299 51 G HA3 0.474 4.437 3.960 0.004 0.000 0.299 51 G C -2.017 173.029 174.900 0.243 0.000 1.274 51 G CA -0.377 44.761 45.100 0.063 0.000 0.853 51 G HN 0.543 nan 8.290 nan 0.000 0.493 52 C N -0.606 118.862 119.300 0.280 0.000 2.802 52 C HA 0.964 5.427 4.460 0.004 0.000 0.307 52 C C -0.385 174.762 174.990 0.262 0.000 1.222 52 C CA -0.372 58.795 59.018 0.249 0.000 1.580 52 C CB 0.925 28.797 27.740 0.221 0.000 2.119 52 C HN 0.752 nan 8.230 nan 0.000 0.479 53 L N 0.965 122.306 121.223 0.197 0.000 2.582 53 L HA 0.581 4.924 4.340 0.004 0.000 0.257 53 L C 0.367 177.297 176.870 0.100 0.000 0.974 53 L CA -0.336 54.599 54.840 0.159 0.000 0.851 53 L CB 1.783 43.940 42.059 0.163 0.000 1.424 53 L HN 0.869 nan 8.230 nan 0.000 0.412 54 G N -0.797 108.046 108.800 0.072 0.000 2.606 54 G HA2 0.153 4.116 3.960 0.004 0.000 0.252 54 G HA3 0.153 4.116 3.960 0.004 0.000 0.252 54 G C -0.019 174.905 174.900 0.041 0.000 1.206 54 G CA -0.014 45.108 45.100 0.037 0.000 0.861 54 G HN 0.737 nan 8.290 nan 0.000 0.561 55 D N -0.302 120.113 120.400 0.025 0.000 2.413 55 D HA 0.085 4.727 4.640 0.004 0.000 0.237 55 D C 0.379 176.693 176.300 0.023 0.000 1.171 55 D CA -0.403 53.613 54.000 0.027 0.000 0.839 55 D CB -0.274 40.536 40.800 0.017 0.000 0.950 55 D HN 0.417 nan 8.370 nan 0.000 0.499 56 D N -1.581 118.833 120.400 0.024 0.000 2.447 56 D HA 0.056 4.699 4.640 0.004 0.000 0.265 56 D C 1.102 177.419 176.300 0.029 0.000 1.250 56 D CA -0.600 53.411 54.000 0.018 0.000 1.046 56 D CB 0.365 41.172 40.800 0.011 0.000 1.095 56 D HN -0.243 nan 8.370 nan 0.000 0.555 57 D N -0.590 119.821 120.400 0.019 0.000 2.108 57 D HA -0.240 4.403 4.640 0.004 0.000 0.190 57 D C 2.011 178.349 176.300 0.063 0.000 0.995 57 D CA 2.559 56.575 54.000 0.027 0.000 0.834 57 D CB -0.592 40.203 40.800 -0.008 0.000 0.967 57 D HN 0.436 nan 8.370 nan 0.000 0.446 58 A N 0.208 123.052 122.820 0.039 0.000 1.852 58 A HA -0.143 4.179 4.320 0.004 0.000 0.217 58 A C 2.501 180.163 177.584 0.130 0.000 1.215 58 A CA 3.021 55.109 52.037 0.085 0.000 0.641 58 A CB -1.670 17.348 19.000 0.030 0.000 0.838 58 A HN 0.400 nan 8.150 nan 0.000 0.450 59 G N -0.788 108.059 108.800 0.080 0.000 2.606 59 G HA2 -0.357 3.606 3.960 0.004 0.000 0.221 59 G HA3 -0.357 3.606 3.960 0.004 0.000 0.221 59 G C 1.754 176.694 174.900 0.066 0.000 1.152 59 G CA 1.408 46.552 45.100 0.074 0.000 0.765 59 G HN 0.624 nan 8.290 nan 0.000 0.595 60 R N -1.015 119.529 120.500 0.073 0.000 2.119 60 R HA 0.096 4.439 4.340 0.004 0.000 0.222 60 R C 2.308 178.642 176.300 0.056 0.000 1.088 60 R CA 0.832 56.966 56.100 0.058 0.000 0.984 60 R CB -0.396 29.938 30.300 0.056 0.000 0.884 60 R HN 0.460 nan 8.270 nan 0.000 0.447 61 F N 1.660 121.579 119.950 -0.051 0.000 2.102 61 F HA -0.155 4.374 4.527 0.004 0.000 0.298 61 F C 1.774 177.498 175.800 -0.127 0.000 1.105 61 F CA 1.423 59.379 58.000 -0.074 0.000 1.239 61 F CB -0.309 38.646 39.000 -0.075 0.000 0.991 61 F HN -0.132 nan 8.300 nan 0.000 0.474 62 L N 0.437 121.511 121.223 -0.248 0.000 2.046 62 L HA -0.230 4.112 4.340 0.004 0.000 0.208 62 L C 3.073 179.612 176.870 -0.550 0.000 1.077 62 L CA 1.759 56.285 54.840 -0.524 0.000 0.747 62 L CB -1.262 40.602 42.059 -0.324 0.000 0.896 62 L HN 0.224 nan 8.230 nan 0.000 0.432 63 R N 0.014 120.381 120.500 -0.221 0.000 2.105 63 R HA -0.253 4.089 4.340 0.004 0.000 0.239 63 R C 1.986 178.228 176.300 -0.097 0.000 1.135 63 R CA 1.971 58.048 56.100 -0.039 0.000 0.967 63 R CB -1.330 28.992 30.300 0.036 0.000 0.861 63 R HN 0.400 nan 8.270 nan 0.000 0.442 64 Q N 0.258 119.936 119.800 -0.203 0.000 2.020 64 Q HA -0.062 4.280 4.340 0.004 0.000 0.202 64 Q C 2.203 178.051 176.000 -0.253 0.000 0.982 64 Q CA 2.217 57.902 55.803 -0.196 0.000 0.838 64 Q CB -0.429 28.179 28.738 -0.217 0.000 0.899 64 Q HN 0.393 nan 8.270 nan 0.000 0.423 65 V N 0.400 120.025 119.914 -0.483 0.000 2.392 65 V HA -0.248 3.874 4.120 0.004 0.000 0.249 65 V C 1.990 177.941 176.094 -0.238 0.000 1.059 65 V CA 1.779 63.812 62.300 -0.445 0.000 1.051 65 V CB -0.750 30.672 31.823 -0.667 0.000 0.658 65 V HN 0.304 nan 8.190 nan 0.000 0.455 66 F N 0.449 120.271 119.950 -0.214 0.000 2.134 66 F HA -0.157 4.372 4.527 0.004 0.000 0.299 66 F C 2.579 178.324 175.800 -0.092 0.000 1.097 66 F CA 1.408 59.316 58.000 -0.154 0.000 1.264 66 F CB -0.946 37.955 39.000 -0.165 0.000 1.001 66 F HN 0.188 nan 8.300 nan 0.000 0.479 67 Q N -0.192 119.672 119.800 0.107 0.000 2.079 67 Q HA -0.187 4.156 4.340 0.004 0.000 0.200 67 Q C 1.507 177.522 176.000 0.024 0.000 0.974 67 Q CA 1.578 57.413 55.803 0.054 0.000 0.840 67 Q CB -0.278 28.476 28.738 0.027 0.000 0.898 67 Q HN 0.265 nan 8.270 nan 0.000 0.430 68 D N -0.072 120.323 120.400 -0.007 0.000 2.384 68 D HA -0.076 4.567 4.640 0.004 0.000 0.222 68 D C 0.795 177.105 176.300 0.016 0.000 0.976 68 D CA 0.697 54.691 54.000 -0.011 0.000 0.915 68 D CB -0.039 40.737 40.800 -0.040 0.000 0.896 68 D HN 0.204 nan 8.370 nan 0.000 0.523 69 N N -0.875 117.847 118.700 0.037 0.000 2.171 69 N HA 0.116 4.859 4.740 0.004 0.000 0.212 69 N C 0.841 176.383 175.510 0.053 0.000 1.184 69 N CA 0.523 53.608 53.050 0.059 0.000 0.888 69 N CB 1.651 40.178 38.487 0.067 0.000 1.038 69 N HN 0.122 nan 8.380 nan 0.000 0.517 70 G N 1.126 109.952 108.800 0.043 0.000 2.142 70 G HA2 -0.223 3.740 3.960 0.004 0.000 0.225 70 G HA3 -0.223 3.740 3.960 0.004 0.000 0.225 70 G C -0.287 174.619 174.900 0.010 0.000 1.015 70 G CA -0.097 45.018 45.100 0.025 0.000 0.716 70 G HN 0.116 nan 8.290 nan 0.000 0.508 71 V N 0.842 120.771 119.914 0.026 0.000 2.370 71 V HA 0.431 4.554 4.120 0.004 0.000 0.279 71 V C 0.470 176.547 176.094 -0.027 0.000 1.029 71 V CA -0.535 61.745 62.300 -0.033 0.000 0.870 71 V CB 1.643 33.415 31.823 -0.084 0.000 0.984 71 V HN 0.444 nan 8.190 nan 0.000 0.451 72 D N 4.061 124.442 120.400 -0.030 0.000 2.450 72 D HA 0.107 4.750 4.640 0.004 0.000 0.247 72 D C 0.703 177.065 176.300 0.104 0.000 1.162 72 D CA 0.071 54.096 54.000 0.042 0.000 0.879 72 D CB 1.445 42.272 40.800 0.045 0.000 1.163 72 D HN 0.425 nan 8.370 nan 0.000 0.472 73 V N 0.980 120.970 119.914 0.127 0.000 3.121 73 V HA 0.160 4.283 4.120 0.004 0.000 0.344 73 V C 1.502 177.698 176.094 0.170 0.000 1.390 73 V CA -0.139 62.264 62.300 0.171 0.000 1.177 73 V CB -0.205 31.712 31.823 0.156 0.000 1.163 73 V HN 0.499 nan 8.190 nan 0.000 0.484 74 T N 1.207 115.862 114.554 0.168 0.000 2.803 74 T HA -0.047 4.305 4.350 0.004 0.000 0.269 74 T C 0.963 175.509 174.700 -0.256 0.000 1.052 74 T CA 2.225 64.302 62.100 -0.038 0.000 1.136 74 T CB -0.431 68.406 68.868 -0.053 0.000 0.864 74 T HN 0.615 nan 8.240 nan 0.000 0.467 75 F N 0.318 120.370 119.950 0.170 0.000 2.647 75 F HA 0.410 4.939 4.527 0.004 0.000 0.300 75 F C 0.179 176.066 175.800 0.144 0.000 1.106 75 F CA -0.902 57.170 58.000 0.119 0.000 1.313 75 F CB 0.166 39.209 39.000 0.071 0.000 1.007 75 F HN 0.027 nan 8.300 nan 0.000 0.536 76 L N 1.856 123.253 121.223 0.289 0.000 2.268 76 L HA 0.369 4.712 4.340 0.004 0.000 0.289 76 L C 0.256 177.250 176.870 0.207 0.000 1.064 76 L CA -0.420 54.617 54.840 0.328 0.000 0.824 76 L CB 0.301 42.598 42.059 0.396 0.000 1.202 76 L HN 0.093 nan 8.230 nan 0.000 0.433 77 R N 5.450 126.061 120.500 0.185 0.000 2.221 77 R HA 0.496 4.839 4.340 0.004 0.000 0.327 77 R C -1.320 175.052 176.300 0.120 0.000 1.033 77 R CA -0.495 55.678 56.100 0.121 0.000 0.887 77 R CB 0.542 30.902 30.300 0.100 0.000 1.057 77 R HN 0.774 nan 8.270 nan 0.000 0.455 78 L N 4.606 125.880 121.223 0.086 0.000 2.264 78 L HA 0.309 4.651 4.340 0.004 0.000 0.287 78 L C -0.249 176.644 176.870 0.039 0.000 1.039 78 L CA -0.666 54.217 54.840 0.071 0.000 0.829 78 L CB 1.266 43.363 42.059 0.063 0.000 1.211 78 L HN 0.648 nan 8.230 nan 0.000 0.427 79 D N 1.236 121.652 120.400 0.026 0.000 2.423 79 D HA 0.516 5.158 4.640 0.004 0.000 0.255 79 D C 0.526 176.816 176.300 -0.017 0.000 1.174 79 D CA 0.099 54.094 54.000 -0.009 0.000 1.008 79 D CB 1.898 42.670 40.800 -0.047 0.000 1.101 79 D HN 0.504 nan 8.370 nan 0.000 0.516 80 A N 0.130 122.931 122.820 -0.032 0.000 2.070 80 A HA 0.075 4.397 4.320 0.004 0.000 0.202 80 A C 1.145 178.702 177.584 -0.045 0.000 1.277 80 A CA 0.105 52.126 52.037 -0.028 0.000 0.872 80 A CB 0.187 19.175 19.000 -0.019 0.000 0.933 80 A HN 0.450 nan 8.150 nan 0.000 0.475 81 D N 0.238 120.595 120.400 -0.071 0.000 2.349 81 D HA 0.177 4.819 4.640 0.004 0.000 0.224 81 D C 0.515 176.731 176.300 -0.139 0.000 1.029 81 D CA 0.452 54.397 54.000 -0.090 0.000 0.879 81 D CB 0.195 40.937 40.800 -0.097 0.000 0.906 81 D HN 0.386 nan 8.370 nan 0.000 0.528 82 L N -0.627 120.509 121.223 -0.146 0.000 2.347 82 L HA 0.490 4.832 4.340 0.004 0.000 0.268 82 L C 0.511 177.346 176.870 -0.059 0.000 1.019 82 L CA -0.684 54.053 54.840 -0.171 0.000 0.806 82 L CB 1.830 43.755 42.059 -0.224 0.000 1.339 82 L HN -0.219 nan 8.230 nan 0.000 0.463 83 T N -1.526 113.019 114.554 -0.014 0.000 3.031 83 T HA 0.343 4.695 4.350 0.004 0.000 0.305 83 T C -0.447 174.281 174.700 0.046 0.000 0.985 83 T CA -0.546 61.563 62.100 0.014 0.000 1.008 83 T CB 1.233 70.106 68.868 0.009 0.000 1.005 83 T HN 0.463 nan 8.240 nan 0.000 0.444 84 S N 3.147 118.876 115.700 0.048 0.000 2.558 84 S HA 0.497 4.969 4.470 0.004 0.000 0.288 84 S C 1.091 175.721 174.600 0.049 0.000 1.318 84 S CA -0.147 58.093 58.200 0.067 0.000 1.056 84 S CB 0.223 63.459 63.200 0.061 0.000 0.853 84 S HN 1.162 nan 8.310 nan 0.000 0.505 85 A N 2.805 125.665 122.820 0.066 0.000 2.386 85 A HA 0.535 4.858 4.320 0.004 0.000 0.246 85 A C -0.284 177.298 177.584 -0.004 0.000 1.089 85 A CA -0.314 51.749 52.037 0.044 0.000 0.790 85 A CB 0.195 19.244 19.000 0.081 0.000 1.042 85 A HN 0.691 nan 8.150 nan 0.000 0.497 86 V N 1.825 121.711 119.914 -0.047 0.000 2.789 86 V HA 0.352 4.474 4.120 0.004 0.000 0.300 86 V C -0.726 175.270 176.094 -0.164 0.000 1.184 86 V CA -0.288 61.951 62.300 -0.103 0.000 0.930 86 V CB 1.455 33.213 31.823 -0.107 0.000 1.041 86 V HN 0.789 nan 8.190 nan 0.000 0.430 87 L N 4.628 125.718 121.223 -0.223 0.000 2.354 87 L HA 0.911 5.253 4.340 0.004 0.000 0.269 87 L C -0.147 176.544 176.870 -0.299 0.000 1.005 87 L CA -0.904 53.748 54.840 -0.314 0.000 0.819 87 L CB 1.895 43.685 42.059 -0.448 0.000 1.311 87 L HN 0.679 nan 8.230 nan 0.000 0.423 88 I N 1.569 121.963 120.570 -0.294 0.000 2.418 88 I HA 0.908 5.081 4.170 0.004 0.000 0.287 88 I C 0.042 176.043 176.117 -0.193 0.000 1.008 88 I CA -0.508 60.602 61.300 -0.316 0.000 1.104 88 I CB 1.215 38.996 38.000 -0.365 0.000 1.264 88 I HN 0.590 nan 8.210 nan 0.000 0.438 89 V N 3.414 123.242 119.914 -0.143 0.000 3.369 89 V HA 1.026 5.149 4.120 0.004 0.000 0.301 89 V C 0.154 176.244 176.094 -0.006 0.000 1.184 89 V CA -0.266 61.992 62.300 -0.069 0.000 1.013 89 V CB 1.400 33.184 31.823 -0.065 0.000 1.230 89 V HN 2.166 nan 8.190 nan 0.000 0.464 100 T N 1.964 116.509 114.554 -0.015 0.000 2.834 100 T HA 0.521 4.874 4.350 0.004 0.000 0.298 100 T C 0.093 174.788 174.700 -0.007 0.000 0.966 100 T CA 0.445 62.595 62.100 0.083 0.000 1.141 100 T CB -0.063 68.839 68.868 0.056 0.000 0.905 100 T HN 0.482 nan 8.240 nan 0.000 0.535 101 Y N 3.590 123.897 120.300 0.012 0.000 2.340 101 Y HA 0.484 5.037 4.550 0.004 0.000 0.327 101 Y C 1.045 176.879 175.900 -0.110 0.000 1.321 101 Y CA -0.926 57.158 58.100 -0.026 0.000 1.433 101 Y CB 0.664 39.153 38.460 0.048 0.000 1.373 101 Y HN 0.509 nan 8.280 nan 0.000 0.538 102 L N -1.170 120.013 121.223 -0.066 0.000 2.567 102 L HA 0.214 4.556 4.340 0.004 0.000 0.228 102 L C -0.711 175.956 176.870 -0.338 0.000 1.046 102 L CA 0.105 54.833 54.840 -0.187 0.000 1.013 102 L CB 0.341 42.331 42.059 -0.115 0.000 1.944 102 L HN 0.211 nan 8.230 nan 0.000 0.510 103 V N 1.313 121.090 119.914 -0.229 0.000 2.368 103 V HA 0.154 4.276 4.120 0.004 0.000 0.266 103 V C 0.771 176.771 176.094 -0.157 0.000 1.045 103 V CA -0.320 61.887 62.300 -0.154 0.000 0.899 103 V CB 0.564 32.372 31.823 -0.025 0.000 1.006 103 V HN 0.272 nan 8.190 nan 0.000 0.470 104 H N 4.044 123.156 119.070 0.071 0.000 2.520 104 H HA 0.118 4.676 4.556 0.003 0.000 0.279 104 H C -0.313 175.048 175.328 0.055 0.000 0.990 104 H CA 0.403 56.481 56.048 0.050 0.000 1.288 104 H CB -0.732 29.046 29.762 0.026 0.000 1.446 104 H HN 0.531 nan 8.280 nan 0.000 0.538 105 P HA 0.011 nan 4.420 nan 0.000 0.214 105 P C 0.147 177.563 177.300 0.194 0.000 1.162 105 P CA 1.591 64.810 63.100 0.198 0.000 0.879 105 P CB 0.074 31.927 31.700 0.255 0.000 0.786 106 G N -1.050 107.875 108.800 0.209 0.000 3.313 106 G HA2 0.029 3.992 3.960 0.004 0.000 0.563 106 G HA3 0.029 3.992 3.960 0.004 0.000 0.563 106 G C 0.821 175.899 174.900 0.297 0.000 1.037 106 G CA -0.164 45.051 45.100 0.192 0.000 0.848 106 G HN 0.355 nan 8.290 nan 0.000 0.416 107 A N 2.428 125.403 122.820 0.260 0.000 1.873 107 A HA -0.097 4.225 4.320 0.004 0.000 0.218 107 A C 2.350 180.127 177.584 0.321 0.000 1.193 107 A CA 2.338 54.551 52.037 0.292 0.000 0.629 107 A CB -0.385 18.703 19.000 0.148 0.000 0.826 107 A HN 1.388 nan 8.150 nan 0.000 0.447 108 D N -1.397 119.147 120.400 0.240 0.000 2.315 108 D HA -0.164 4.479 4.640 0.004 0.000 0.211 108 D C 1.551 177.958 176.300 0.178 0.000 0.977 108 D CA 1.677 55.814 54.000 0.230 0.000 0.894 108 D CB -0.744 40.196 40.800 0.233 0.000 0.910 108 D HN 0.352 nan 8.370 nan 0.000 0.490 109 T N -1.013 113.632 114.554 0.151 0.000 3.055 109 T HA -0.065 4.288 4.350 0.004 0.000 0.265 109 T C 0.832 175.475 174.700 -0.095 0.000 1.111 109 T CA 0.265 62.365 62.100 -0.001 0.000 1.118 109 T CB -0.339 68.473 68.868 -0.094 0.000 0.909 109 T HN 0.234 nan 8.240 nan 0.000 0.501 110 Y N 0.452 120.784 120.300 0.054 0.000 2.490 110 Y HA 0.347 4.899 4.550 0.003 0.000 0.281 110 Y C 1.007 176.935 175.900 0.047 0.000 1.174 110 Y CA -0.449 57.679 58.100 0.046 0.000 1.295 110 Y CB 0.125 38.613 38.460 0.047 0.000 1.062 110 Y HN -0.015 nan 8.280 nan 0.000 0.522 111 V N 1.724 121.733 119.914 0.159 0.000 2.599 111 V HA 0.155 4.278 4.120 0.004 0.000 0.300 111 V C 0.253 176.389 176.094 0.070 0.000 1.034 111 V CA 0.191 62.560 62.300 0.116 0.000 1.115 111 V CB 0.400 32.279 31.823 0.093 0.000 0.934 111 V HN 0.343 nan 8.190 nan 0.000 0.485 112 S N 5.370 121.107 115.700 0.062 0.000 2.709 112 S HA 0.656 5.128 4.470 0.004 0.000 0.302 112 S C -2.203 172.402 174.600 0.008 0.000 1.127 112 S CA -1.291 56.927 58.200 0.031 0.000 0.905 112 S CB 1.807 65.030 63.200 0.038 0.000 1.151 112 S HN 0.458 nan 8.310 nan 0.000 0.510 113 P HA -0.126 nan 4.420 nan 0.000 0.218 113 P C 1.053 178.320 177.300 -0.054 0.000 1.146 113 P CA 1.161 64.233 63.100 -0.047 0.000 0.813 113 P CB -0.053 31.615 31.700 -0.053 0.000 0.778 114 Q N -1.498 118.287 119.800 -0.025 0.000 2.365 114 Q HA 0.024 4.366 4.340 0.004 0.000 0.203 114 Q C 0.006 176.011 176.000 0.008 0.000 0.929 114 Q CA 0.891 56.681 55.803 -0.021 0.000 0.948 114 Q CB -0.432 28.301 28.738 -0.007 0.000 1.043 114 Q HN 0.268 nan 8.270 nan 0.000 0.505 115 D N 0.557 120.969 120.400 0.019 0.000 2.398 115 D HA 0.226 4.868 4.640 0.004 0.000 0.210 115 D C 0.032 176.367 176.300 0.058 0.000 1.094 115 D CA -0.059 53.990 54.000 0.082 0.000 0.839 115 D CB 0.557 41.412 40.800 0.091 0.000 0.963 115 D HN 0.167 nan 8.370 nan 0.000 0.506 116 L N 2.440 123.607 121.223 -0.094 0.000 2.371 116 L HA 0.319 4.661 4.340 0.004 0.000 0.272 116 L C -1.752 174.766 176.870 -0.588 0.000 1.124 116 L CA -1.355 53.288 54.840 -0.328 0.000 0.816 116 L CB 0.777 42.642 42.059 -0.322 0.000 1.129 116 L HN -0.117 nan 8.230 nan 0.000 0.448 117 P HA 0.461 nan 4.420 nan 0.000 0.310 117 P C -2.780 173.780 177.300 -1.233 0.000 1.309 117 P CA -1.926 60.300 63.100 -1.457 0.000 0.769 117 P CB 0.150 30.261 31.700 -2.649 0.000 1.327 118 P HA 0.367 nan 4.420 nan 0.000 0.292 118 P C -0.868 176.089 177.300 -0.572 0.000 1.287 118 P CA -0.056 62.671 63.100 -0.621 0.000 0.800 118 P CB 0.162 31.704 31.700 -0.263 0.000 0.945 119 F N 2.290 122.099 119.950 -0.235 0.000 2.378 119 F HA 0.584 5.114 4.527 0.004 0.000 0.325 119 F C 1.368 177.128 175.800 -0.066 0.000 1.097 119 F CA -0.447 57.465 58.000 -0.147 0.000 1.079 119 F CB 1.085 39.967 39.000 -0.196 0.000 1.240 119 F HN 0.213 nan 8.300 nan 0.000 0.519 120 R N 0.693 121.321 120.500 0.214 0.000 2.651 120 R HA 0.384 4.726 4.340 0.004 0.000 0.278 120 R C -1.045 175.259 176.300 0.007 0.000 1.010 120 R CA -1.164 54.987 56.100 0.085 0.000 0.896 120 R CB 1.499 31.863 30.300 0.107 0.000 1.211 120 R HN 0.716 nan 8.270 nan 0.000 0.456 121 Q N 1.712 121.431 119.800 -0.134 0.000 2.748 121 Q HA -0.239 4.103 4.340 0.004 0.000 0.385 121 Q C -0.822 175.015 176.000 -0.271 0.000 1.156 121 Q CA 1.319 56.893 55.803 -0.382 0.000 1.143 121 Q CB 0.078 28.483 28.738 -0.554 0.000 1.138 121 Q HN 0.749 nan 8.270 nan 0.000 0.445 122 Y N -0.594 119.580 120.300 -0.209 0.000 4.841 122 Y HA -0.279 4.274 4.550 0.004 0.000 0.242 122 Y C -0.158 175.743 175.900 0.002 0.000 1.002 122 Y CA 1.169 59.192 58.100 -0.129 0.000 2.011 122 Y CB -1.798 36.715 38.460 0.089 0.000 1.554 122 Y HN 0.674 nan 8.280 nan 0.000 0.618 123 E N -0.814 119.420 120.200 0.058 0.000 2.318 123 E HA 0.347 4.699 4.350 0.004 0.000 0.265 123 E C -0.444 176.241 176.600 0.141 0.000 1.069 123 E CA -0.709 55.819 56.400 0.213 0.000 0.893 123 E CB 0.653 30.541 29.700 0.313 0.000 1.076 123 E HN 0.213 nan 8.360 nan 0.000 0.414 124 W N 2.077 123.563 121.300 0.310 0.000 2.520 124 W HA 0.363 5.025 4.660 0.004 0.000 0.323 124 W C -0.774 175.963 176.519 0.363 0.000 1.062 124 W CA -0.480 57.056 57.345 0.319 0.000 1.215 124 W CB 0.809 30.410 29.460 0.235 0.000 1.340 124 W HN 0.331 nan 8.180 nan 0.000 0.516 125 F N 5.072 125.252 119.950 0.383 0.000 2.467 125 F HA 0.449 4.978 4.527 0.004 0.000 0.336 125 F C -1.314 174.760 175.800 0.457 0.000 1.123 125 F CA -1.671 56.500 58.000 0.286 0.000 0.964 125 F CB 0.684 39.651 39.000 -0.055 0.000 1.136 125 F HN 0.298 nan 8.300 nan 0.000 0.447 126 Y N 8.039 128.147 120.300 -0.319 0.000 2.446 126 Y HA 0.710 5.263 4.550 0.004 0.000 0.345 126 Y C -1.809 173.953 175.900 -0.231 0.000 0.984 126 Y CA -1.546 56.472 58.100 -0.137 0.000 1.058 126 Y CB 1.378 39.813 38.460 -0.041 0.000 1.220 126 Y HN 0.590 nan 8.280 nan 0.000 0.455 127 F N 1.940 121.204 119.950 -1.143 0.000 2.744 127 F HA 0.732 5.261 4.527 0.004 0.000 0.311 127 F C -1.633 173.858 175.800 -0.515 0.000 1.144 127 F CA -0.580 56.986 58.000 -0.722 0.000 0.938 127 F CB 0.514 39.350 39.000 -0.274 0.000 1.292 127 F HN 0.552 nan 8.300 nan 0.000 0.444 128 S N -0.117 115.412 115.700 -0.285 0.000 2.740 128 S HA 0.545 5.018 4.470 0.004 0.000 0.300 128 S C 0.331 175.051 174.600 0.200 0.000 1.147 128 S CA -0.131 57.911 58.200 -0.264 0.000 0.871 128 S CB 1.020 64.101 63.200 -0.198 0.000 1.173 128 S HN 1.306 nan 8.310 nan 0.000 0.510 129 S N 0.248 116.078 115.700 0.217 0.000 2.474 129 S HA -0.025 4.448 4.470 0.004 0.000 0.235 129 S C 1.653 176.477 174.600 0.373 0.000 0.997 129 S CA 0.753 59.264 58.200 0.520 0.000 0.949 129 S CB -1.025 62.525 63.200 0.582 0.000 0.766 129 S HN 0.629 nan 8.310 nan 0.000 0.517 130 I N 2.205 122.888 120.570 0.187 0.000 2.286 130 I HA -0.083 4.089 4.170 0.004 0.000 0.248 130 I C 2.772 178.893 176.117 0.007 0.000 1.115 130 I CA 1.239 62.565 61.300 0.044 0.000 1.392 130 I CB -0.908 37.141 38.000 0.083 0.000 1.065 130 I HN 0.472 nan 8.210 nan 0.000 0.418 131 G N 0.630 109.505 108.800 0.124 0.000 2.534 131 G HA2 -0.062 3.901 3.960 0.004 0.000 0.217 131 G HA3 -0.062 3.901 3.960 0.004 0.000 0.217 131 G C 1.571 176.533 174.900 0.104 0.000 1.128 131 G CA 0.111 45.288 45.100 0.128 0.000 0.784 131 G HN 0.288 nan 8.290 nan 0.000 0.542 132 L N 0.312 121.629 121.223 0.156 0.000 2.591 132 L HA 0.092 4.434 4.340 0.004 0.000 0.228 132 L C 2.740 179.555 176.870 -0.092 0.000 1.133 132 L CA 0.609 55.556 54.840 0.177 0.000 0.880 132 L CB 0.046 42.386 42.059 0.468 0.000 1.033 132 L HN 0.248 nan 8.230 nan 0.000 0.450 133 T N -1.147 113.074 114.554 -0.554 0.000 2.896 133 T HA -0.029 4.323 4.350 0.004 0.000 0.263 133 T C 0.492 174.952 174.700 -0.399 0.000 1.050 133 T CA 0.725 62.240 62.100 -0.974 0.000 1.140 133 T CB 0.056 68.093 68.868 -1.384 0.000 0.877 133 T HN 0.173 nan 8.240 nan 0.000 0.457 134 D N -0.442 119.805 120.400 -0.255 0.000 2.326 134 D HA 0.525 5.168 4.640 0.004 0.000 0.248 134 D C 0.839 177.067 176.300 -0.120 0.000 1.001 134 D CA -0.659 53.239 54.000 -0.171 0.000 0.961 134 D CB 1.147 41.841 40.800 -0.178 0.000 1.183 134 D HN -0.131 nan 8.370 nan 0.000 0.502 135 R N 1.256 121.690 120.500 -0.111 0.000 2.109 135 R HA -0.058 4.284 4.340 0.004 0.000 0.227 135 R C -0.986 175.270 176.300 -0.074 0.000 1.132 135 R CA 1.856 57.908 56.100 -0.079 0.000 0.907 135 R CB -1.421 28.836 30.300 -0.071 0.000 0.825 135 R HN 0.378 nan 8.270 nan 0.000 0.432 136 P HA -0.134 nan 4.420 nan 0.000 0.216 136 P C 0.744 178.022 177.300 -0.037 0.000 1.153 136 P CA 2.119 65.182 63.100 -0.062 0.000 0.858 136 P CB -0.180 31.479 31.700 -0.068 0.000 0.789 137 A N -0.061 122.730 122.820 -0.048 0.000 1.917 137 A HA -0.274 4.048 4.320 0.004 0.000 0.219 137 A C 2.419 180.006 177.584 0.006 0.000 1.182 137 A CA 1.985 54.017 52.037 -0.009 0.000 0.633 137 A CB -1.295 17.697 19.000 -0.014 0.000 0.819 137 A HN 0.047 nan 8.150 nan 0.000 0.448 138 R N -0.453 120.044 120.500 -0.006 0.000 2.083 138 R HA -0.209 4.134 4.340 0.004 0.000 0.237 138 R C 2.014 178.314 176.300 0.000 0.000 1.137 138 R CA 2.011 58.124 56.100 0.022 0.000 0.951 138 R CB -0.266 30.051 30.300 0.028 0.000 0.851 138 R HN 0.529 nan 8.270 nan 0.000 0.434 139 E N 0.200 120.391 120.200 -0.016 0.000 2.051 139 E HA -0.118 4.234 4.350 0.004 0.000 0.192 139 E C 1.857 178.427 176.600 -0.050 0.000 0.991 139 E CA 1.545 57.926 56.400 -0.032 0.000 0.799 139 E CB -0.271 29.412 29.700 -0.028 0.000 0.748 139 E HN 0.477 nan 8.360 nan 0.000 0.449 140 A N 0.199 123.001 122.820 -0.030 0.000 1.917 140 A HA -0.280 4.043 4.320 0.004 0.000 0.219 140 A C 2.445 180.005 177.584 -0.040 0.000 1.182 140 A CA 1.742 53.764 52.037 -0.025 0.000 0.633 140 A CB -1.115 17.892 19.000 0.013 0.000 0.819 140 A HN 0.431 nan 8.150 nan 0.000 0.448 141 C N -0.920 118.357 119.300 -0.039 0.000 2.462 141 C HA -0.035 4.427 4.460 0.004 0.000 0.278 141 C C 2.665 177.420 174.990 -0.392 0.000 1.253 141 C CA 1.047 59.982 59.018 -0.138 0.000 1.713 141 C CB -1.511 26.178 27.740 -0.085 0.000 2.049 141 C HN 0.636 nan 8.230 nan 0.000 0.477 142 L N 0.683 121.741 121.223 -0.275 0.000 2.093 142 L HA -0.129 4.214 4.340 0.004 0.000 0.208 142 L C 2.626 179.342 176.870 -0.258 0.000 1.085 142 L CA 1.605 56.286 54.840 -0.265 0.000 0.755 142 L CB -0.749 41.233 42.059 -0.128 0.000 0.904 142 L HN 0.344 nan 8.230 nan 0.000 0.435 143 E N 0.825 120.899 120.200 -0.211 0.000 2.072 143 E HA -0.128 4.225 4.350 0.004 0.000 0.190 143 E C 2.151 178.579 176.600 -0.286 0.000 0.982 143 E CA 1.404 57.688 56.400 -0.194 0.000 0.803 143 E CB -0.389 29.231 29.700 -0.133 0.000 0.755 143 E HN 0.281 nan 8.360 nan 0.000 0.453 144 G N 0.412 108.975 108.800 -0.394 0.000 2.440 144 G HA2 -0.275 3.687 3.960 0.004 0.000 0.218 144 G HA3 -0.275 3.687 3.960 0.004 0.000 0.218 144 G C 1.718 175.838 174.900 -1.299 0.000 1.154 144 G CA 1.274 45.927 45.100 -0.745 0.000 0.767 144 G HN 0.459 nan 8.290 nan 0.000 0.552 145 A N 0.390 122.569 122.820 -1.067 0.000 1.898 145 A HA 0.037 4.359 4.320 0.004 0.000 0.216 145 A C 2.329 179.663 177.584 -0.417 0.000 1.181 145 A CA 1.754 53.392 52.037 -0.665 0.000 0.620 145 A CB -0.450 18.358 19.000 -0.319 0.000 0.819 145 A HN 0.349 nan 8.150 nan 0.000 0.442 146 R N -0.255 120.050 120.500 -0.325 0.000 2.083 146 R HA -0.082 4.260 4.340 0.004 0.000 0.237 146 R C 1.069 177.249 176.300 -0.199 0.000 1.137 146 R CA 0.930 56.906 56.100 -0.207 0.000 0.951 146 R CB -0.162 30.043 30.300 -0.160 0.000 0.851 146 R HN 0.505 nan 8.270 nan 0.000 0.434 150 E N 1.438 121.556 120.200 -0.137 0.000 2.153 150 E HA -0.008 4.344 4.350 0.004 0.000 0.194 150 E C 1.265 177.795 176.600 -0.116 0.000 0.988 150 E CA 1.301 57.636 56.400 -0.108 0.000 0.811 150 E CB 0.071 29.719 29.700 -0.086 0.000 0.746 150 E HN 0.295 nan 8.360 nan 0.000 0.466 151 A N 0.521 123.269 122.820 -0.120 0.000 2.252 151 A HA 0.202 4.525 4.320 0.004 0.000 0.207 151 A C 1.462 178.924 177.584 -0.204 0.000 1.194 151 A CA 0.737 52.705 52.037 -0.116 0.000 0.809 151 A CB -0.515 18.466 19.000 -0.033 0.000 0.814 151 A HN 0.293 nan 8.150 nan 0.000 0.482 152 G N -1.539 107.117 108.800 -0.240 0.000 2.246 152 G HA2 0.022 3.985 3.960 0.004 0.000 0.273 152 G HA3 0.022 3.985 3.960 0.004 0.000 0.273 152 G C 0.553 175.146 174.900 -0.513 0.000 1.055 152 G CA 0.497 45.396 45.100 -0.334 0.000 0.851 152 G HN 1.328 nan 8.290 nan 0.000 0.500 153 G N -1.516 106.996 108.800 -0.479 0.000 2.753 153 G HA2 0.734 4.696 3.960 0.004 0.000 0.285 153 G HA3 0.734 4.696 3.960 0.004 0.000 0.285 153 G C -0.916 173.541 174.900 -0.738 0.000 1.344 153 G CA -1.193 43.529 45.100 -0.630 0.000 1.050 153 G HN 0.282 nan 8.290 nan 0.000 0.532 154 Y N -1.478 118.586 120.300 -0.393 0.000 2.468 154 Y HA 0.579 5.131 4.550 0.004 0.000 0.342 154 Y C 0.028 175.802 175.900 -0.209 0.000 1.021 154 Y CA -1.036 56.718 58.100 -0.577 0.000 1.079 154 Y CB 2.441 39.859 38.460 -1.737 0.000 1.226 154 Y HN 0.239 nan 8.280 nan 0.000 0.460 155 V N 4.221 124.252 119.914 0.196 0.000 2.540 155 V HA 0.416 4.538 4.120 0.004 0.000 0.302 155 V C -1.130 175.279 176.094 0.525 0.000 1.035 155 V CA -0.781 61.781 62.300 0.436 0.000 0.873 155 V CB 1.938 34.005 31.823 0.405 0.000 0.992 155 V HN 0.533 nan 8.190 nan 0.000 0.428 156 L N 5.874 127.428 121.223 0.552 0.000 2.324 156 L HA 0.599 4.942 4.340 0.004 0.000 0.274 156 L C -1.103 175.844 176.870 0.129 0.000 1.012 156 L CA -0.179 54.885 54.840 0.373 0.000 0.859 156 L CB 0.910 43.172 42.059 0.337 0.000 1.224 156 L HN 0.535 nan 8.230 nan 0.000 0.429 157 F N 4.278 124.144 119.950 -0.140 0.000 2.404 157 F HA 0.408 4.938 4.527 0.004 0.000 0.358 157 F C -0.157 175.434 175.800 -0.348 0.000 1.120 157 F CA -0.776 56.920 58.000 -0.507 0.000 1.144 157 F CB 0.723 39.456 39.000 -0.445 0.000 1.133 157 F HN 0.592 nan 8.300 nan 0.000 0.495 158 D N 5.314 125.151 120.400 -0.938 0.000 2.412 158 D HA 0.108 4.750 4.640 0.004 0.000 0.224 158 D C -0.601 175.076 176.300 -1.038 0.000 1.093 158 D CA -0.204 53.385 54.000 -0.686 0.000 0.850 158 D CB 1.274 41.903 40.800 -0.286 0.000 1.046 158 D HN 0.357 nan 8.370 nan 0.000 0.507 159 V N 5.490 124.841 119.914 -0.938 0.000 1.935 159 V HA 0.108 4.230 4.120 0.004 0.000 0.262 159 V C 0.346 176.247 176.094 -0.322 0.000 1.726 159 V CA -0.185 61.679 62.300 -0.726 0.000 1.656 159 V CB -1.313 30.278 31.823 -0.387 0.000 1.532 159 V HN 0.567 nan 8.190 nan 0.000 0.509 160 N N 4.668 123.211 118.700 -0.261 0.000 2.892 160 N HA 0.063 4.806 4.740 0.004 0.000 0.300 160 N C 0.153 175.671 175.510 0.013 0.000 1.211 160 N CA -0.511 52.481 53.050 -0.096 0.000 1.158 160 N CB 0.038 38.497 38.487 -0.046 0.000 1.455 160 N HN 0.506 nan 8.380 nan 0.000 0.524 161 L N 2.420 123.642 121.223 -0.002 0.000 2.584 161 L HA 0.005 4.348 4.340 0.004 0.000 0.272 161 L C 0.351 177.295 176.870 0.122 0.000 1.195 161 L CA 0.890 55.768 54.840 0.062 0.000 0.920 161 L CB 0.265 42.303 42.059 -0.036 0.000 1.173 161 L HN 0.471 nan 8.230 nan 0.000 0.489 162 R N 2.180 122.851 120.500 0.284 0.000 2.886 162 R HA 0.205 4.548 4.340 0.004 0.000 0.306 162 R C 1.409 177.938 176.300 0.381 0.000 1.300 162 R CA -0.005 56.257 56.100 0.269 0.000 1.441 162 R CB 0.361 30.795 30.300 0.223 0.000 1.328 162 R HN 0.730 nan 8.270 nan 0.000 0.629 163 S N 0.326 116.154 115.700 0.214 0.000 2.429 163 S HA -0.334 4.139 4.470 0.004 0.000 0.251 163 S C 1.638 176.356 174.600 0.197 0.000 1.104 163 S CA 2.212 60.503 58.200 0.151 0.000 1.130 163 S CB -0.388 62.834 63.200 0.036 0.000 1.000 163 S HN 0.712 nan 8.310 nan 0.000 0.449 167 G N 0.901 109.800 108.800 0.165 0.000 2.473 167 G HA2 -0.090 3.873 3.960 0.004 0.000 0.212 167 G HA3 -0.090 3.873 3.960 0.004 0.000 0.212 167 G C 0.190 175.163 174.900 0.121 0.000 1.211 167 G CA 0.650 45.801 45.100 0.086 0.000 0.813 167 G HN 0.299 nan 8.290 nan 0.000 0.541 168 N N 0.789 119.588 118.700 0.166 0.000 2.462 168 N HA 0.223 4.965 4.740 0.004 0.000 0.242 168 N C 1.197 176.785 175.510 0.130 0.000 1.010 168 N CA 0.339 53.462 53.050 0.121 0.000 0.939 168 N CB 1.162 39.709 38.487 0.100 0.000 1.127 168 N HN 0.094 nan 8.380 nan 0.000 0.509 169 T N -0.548 114.045 114.554 0.066 0.000 3.163 169 T HA -0.005 4.348 4.350 0.004 0.000 0.260 169 T C 0.477 175.130 174.700 -0.078 0.000 1.156 169 T CA 0.568 62.654 62.100 -0.025 0.000 1.072 169 T CB -0.019 68.833 68.868 -0.027 0.000 0.937 169 T HN 0.280 nan 8.240 nan 0.000 0.528 170 D N 1.394 121.776 120.400 -0.030 0.000 2.301 170 D HA 0.084 4.727 4.640 0.004 0.000 0.206 170 D C 2.006 178.281 176.300 -0.043 0.000 0.979 170 D CA 0.480 54.459 54.000 -0.034 0.000 0.874 170 D CB -0.034 40.763 40.800 -0.004 0.000 0.968 170 D HN 0.556 nan 8.370 nan 0.000 0.510 171 E N 0.248 120.436 120.200 -0.020 0.000 2.268 171 E HA -0.048 4.304 4.350 0.004 0.000 0.195 171 E C 2.016 178.550 176.600 -0.110 0.000 0.995 171 E CA 0.165 56.568 56.400 0.005 0.000 0.836 171 E CB 0.158 29.940 29.700 0.137 0.000 0.763 171 E HN 0.283 nan 8.360 nan 0.000 0.491 172 I N 1.140 121.508 120.570 -0.336 0.000 2.099 172 I HA -0.244 3.928 4.170 0.004 0.000 0.239 172 I C -0.792 175.185 176.117 -0.234 0.000 1.066 172 I CA 1.305 62.270 61.300 -0.558 0.000 1.324 172 I CB -1.169 36.366 38.000 -0.774 0.000 1.037 172 I HN 0.096 nan 8.210 nan 0.000 0.401 173 P HA -0.189 nan 4.420 nan 0.000 0.218 173 P C 1.481 178.791 177.300 0.016 0.000 1.148 173 P CA 1.347 64.444 63.100 -0.006 0.000 0.822 173 P CB -0.022 31.686 31.700 0.013 0.000 0.784 174 E N -0.329 119.865 120.200 -0.009 0.000 2.046 174 E HA -0.064 4.289 4.350 0.004 0.000 0.190 174 E C 1.988 178.597 176.600 0.016 0.000 0.982 174 E CA 0.941 57.345 56.400 0.006 0.000 0.800 174 E CB -0.708 28.997 29.700 0.008 0.000 0.756 174 E HN 0.214 nan 8.360 nan 0.000 0.449 175 L N 0.742 121.980 121.223 0.025 0.000 2.201 175 L HA -0.147 4.195 4.340 0.004 0.000 0.212 175 L C 2.402 179.306 176.870 0.055 0.000 1.105 175 L CA 0.346 55.226 54.840 0.067 0.000 0.775 175 L CB -0.239 41.918 42.059 0.163 0.000 0.913 175 L HN 0.158 nan 8.230 nan 0.000 0.440 176 I N 0.125 120.741 120.570 0.077 0.000 2.286 176 I HA -0.194 3.979 4.170 0.004 0.000 0.245 176 I C 2.790 178.961 176.117 0.091 0.000 1.104 176 I CA 1.479 62.880 61.300 0.169 0.000 1.397 176 I CB -1.266 36.862 38.000 0.213 0.000 1.072 176 I HN 0.161 nan 8.210 nan 0.000 0.417 177 A N 0.534 123.380 122.820 0.044 0.000 1.898 177 A HA -0.187 4.136 4.320 0.004 0.000 0.216 177 A C 2.364 179.935 177.584 -0.022 0.000 1.181 177 A CA 1.261 53.297 52.037 -0.002 0.000 0.620 177 A CB -0.448 18.539 19.000 -0.022 0.000 0.819 177 A HN 0.188 nan 8.150 nan 0.000 0.442 178 R N 0.327 120.811 120.500 -0.026 0.000 2.120 178 R HA -0.009 4.333 4.340 0.004 0.000 0.234 178 R C 2.391 178.650 176.300 -0.070 0.000 1.123 178 R CA 1.592 57.671 56.100 -0.035 0.000 0.975 178 R CB -0.658 29.630 30.300 -0.021 0.000 0.866 178 R HN 0.533 nan 8.270 nan 0.000 0.446 179 S N -0.131 115.475 115.700 -0.157 0.000 2.371 179 S HA -0.021 4.451 4.470 0.004 0.000 0.224 179 S C 1.979 176.442 174.600 -0.228 0.000 1.029 179 S CA 0.923 58.905 58.200 -0.364 0.000 0.978 179 S CB -0.233 62.232 63.200 -1.225 0.000 0.833 179 S HN 0.471 nan 8.310 nan 0.000 0.466 180 A N 1.839 124.609 122.820 -0.084 0.000 1.940 180 A HA 0.008 4.330 4.320 0.004 0.000 0.219 180 A C 2.344 179.959 177.584 0.052 0.000 1.176 180 A CA 1.799 53.875 52.037 0.065 0.000 0.631 180 A CB -1.120 17.930 19.000 0.082 0.000 0.814 180 A HN 0.512 nan 8.150 nan 0.000 0.446 181 A N -0.342 122.487 122.820 0.014 0.000 1.908 181 A HA -0.087 4.235 4.320 0.004 0.000 0.218 181 A C 2.130 179.734 177.584 0.034 0.000 1.181 181 A CA 1.652 53.700 52.037 0.019 0.000 0.627 181 A CB -0.549 18.449 19.000 -0.003 0.000 0.818 181 A HN 0.497 nan 8.150 nan 0.000 0.445 182 L N -0.947 120.294 121.223 0.031 0.000 2.270 182 L HA 0.117 4.460 4.340 0.004 0.000 0.210 182 L C 1.606 178.549 176.870 0.121 0.000 1.104 182 L CA 0.100 54.971 54.840 0.051 0.000 0.804 182 L CB -0.558 41.520 42.059 0.031 0.000 0.937 182 L HN 0.394 nan 8.230 nan 0.000 0.450 183 A N -0.433 122.482 122.820 0.159 0.000 2.445 183 A HA 0.220 4.543 4.320 0.004 0.000 0.242 183 A C 1.242 178.961 177.584 0.225 0.000 1.075 183 A CA 0.074 52.252 52.037 0.234 0.000 0.777 183 A CB 0.578 19.734 19.000 0.261 0.000 1.013 183 A HN 0.166 nan 8.150 nan 0.000 0.493 184 S N 0.351 116.213 115.700 0.270 0.000 2.441 184 S HA 0.263 4.736 4.470 0.004 0.000 0.224 184 S C 0.441 175.211 174.600 0.284 0.000 1.043 184 S CA 0.653 59.035 58.200 0.303 0.000 0.948 184 S CB -0.099 63.291 63.200 0.315 0.000 0.810 184 S HN 0.602 nan 8.310 nan 0.000 0.504 185 I N 0.562 121.277 120.570 0.241 0.000 2.656 185 I HA 0.341 4.513 4.170 0.004 0.000 0.292 185 I C -1.323 174.879 176.117 0.141 0.000 1.144 185 I CA -0.588 60.793 61.300 0.134 0.000 1.038 185 I CB 2.194 40.181 38.000 -0.022 0.000 1.244 185 I HN 0.059 nan 8.210 nan 0.000 0.420 186 C N 5.015 124.383 119.300 0.113 0.000 2.351 186 C HA 0.512 4.974 4.460 0.004 0.000 0.326 186 C C -0.039 174.955 174.990 0.007 0.000 1.272 186 C CA -0.595 58.476 59.018 0.087 0.000 1.650 186 C CB 1.410 29.238 27.740 0.145 0.000 2.257 186 C HN 0.582 nan 8.230 nan 0.000 0.505 187 K N 2.853 123.207 120.400 -0.077 0.000 2.292 187 K HA 0.805 5.127 4.320 0.004 0.000 0.257 187 K C -1.485 175.013 176.600 -0.170 0.000 0.940 187 K CA -0.160 56.071 56.287 -0.095 0.000 0.811 187 K CB 1.787 34.255 32.500 -0.053 0.000 1.120 187 K HN 0.589 nan 8.250 nan 0.000 0.428 188 V N 1.891 121.706 119.914 -0.165 0.000 3.159 188 V HA 0.531 4.654 4.120 0.004 0.000 0.308 188 V C -1.055 174.896 176.094 -0.237 0.000 1.190 188 V CA -0.504 61.687 62.300 -0.182 0.000 1.037 188 V CB 2.458 34.217 31.823 -0.107 0.000 1.060 188 V HN 0.997 nan 8.190 nan 0.000 0.437 189 S N 3.077 118.639 115.700 -0.230 0.000 2.593 189 S HA 0.735 5.207 4.470 0.004 0.000 0.297 189 S C 1.142 175.582 174.600 -0.268 0.000 1.112 189 S CA 0.140 58.176 58.200 -0.274 0.000 1.043 189 S CB 1.678 64.743 63.200 -0.226 0.000 1.054 189 S HN 1.808 nan 8.310 nan 0.000 0.516 190 A N 1.634 124.229 122.820 -0.374 0.000 1.884 190 A HA -0.186 4.137 4.320 0.004 0.000 0.219 190 A C 1.769 179.270 177.584 -0.139 0.000 1.197 190 A CA 2.472 54.263 52.037 -0.409 0.000 0.637 190 A CB -1.604 17.037 19.000 -0.598 0.000 0.827 190 A HN 0.987 nan 8.150 nan 0.000 0.450 191 D N -0.960 119.367 120.400 -0.122 0.000 2.117 191 D HA -0.117 4.525 4.640 0.004 0.000 0.198 191 D C 1.943 178.195 176.300 -0.080 0.000 0.982 191 D CA 1.448 55.409 54.000 -0.066 0.000 0.828 191 D CB -0.191 40.571 40.800 -0.063 0.000 0.967 191 D HN 0.624 nan 8.370 nan 0.000 0.464 192 E N -0.679 119.457 120.200 -0.108 0.000 2.171 192 E HA -0.194 4.158 4.350 0.004 0.000 0.197 192 E C 1.886 178.407 176.600 -0.131 0.000 0.997 192 E CA 0.424 56.755 56.400 -0.115 0.000 0.810 192 E CB -0.000 29.624 29.700 -0.126 0.000 0.738 192 E HN 0.238 nan 8.360 nan 0.000 0.467 193 L N 0.205 121.363 121.223 -0.108 0.000 2.027 193 L HA -0.170 4.173 4.340 0.004 0.000 0.206 193 L C 2.289 179.073 176.870 -0.143 0.000 1.074 193 L CA 1.408 56.181 54.840 -0.111 0.000 0.745 193 L CB -0.575 41.493 42.059 0.016 0.000 0.898 193 L HN 0.260 nan 8.230 nan 0.000 0.433 194 C N -1.039 118.225 119.300 -0.060 0.000 2.413 194 C HA -0.197 4.266 4.460 0.004 0.000 0.277 194 C C 2.717 177.645 174.990 -0.103 0.000 1.265 194 C CA 0.528 59.513 59.018 -0.055 0.000 1.752 194 C CB -0.943 26.794 27.740 -0.006 0.000 1.998 194 C HN 0.571 nan 8.230 nan 0.000 0.489 195 Q N 0.436 120.166 119.800 -0.116 0.000 2.030 195 Q HA -0.162 4.180 4.340 0.004 0.000 0.204 195 Q C 2.216 178.109 176.000 -0.179 0.000 0.986 195 Q CA 1.459 57.188 55.803 -0.123 0.000 0.843 195 Q CB -0.273 28.399 28.738 -0.111 0.000 0.904 195 Q HN 0.678 nan 8.270 nan 0.000 0.420 196 L N 0.339 121.391 121.223 -0.285 0.000 2.044 196 L HA -0.130 4.213 4.340 0.004 0.000 0.205 196 L C 2.711 179.289 176.870 -0.487 0.000 1.075 196 L CA 1.343 55.928 54.840 -0.425 0.000 0.747 196 L CB -0.593 41.043 42.059 -0.705 0.000 0.903 196 L HN 0.241 nan 8.230 nan 0.000 0.435 197 S N -0.451 114.920 115.700 -0.549 0.000 2.414 197 S HA 0.045 4.518 4.470 0.004 0.000 0.227 197 S C 1.740 176.272 174.600 -0.114 0.000 1.022 197 S CA 0.679 58.706 58.200 -0.288 0.000 0.958 197 S CB 0.017 63.109 63.200 -0.181 0.000 0.797 197 S HN 0.559 nan 8.310 nan 0.000 0.493 198 G N 0.947 109.675 108.800 -0.119 0.000 2.176 198 G HA2 -0.088 3.875 3.960 0.004 0.000 0.253 198 G HA3 -0.088 3.875 3.960 0.004 0.000 0.253 198 G C 0.274 175.149 174.900 -0.042 0.000 0.979 198 G CA 0.160 45.221 45.100 -0.066 0.000 0.641 198 G HN 1.261 nan 8.290 nan 0.000 0.530 199 A N -0.075 122.721 122.820 -0.040 0.000 2.313 199 A HA 0.813 5.135 4.320 0.004 0.000 0.261 199 A C 1.529 179.102 177.584 -0.018 0.000 1.090 199 A CA 1.087 53.110 52.037 -0.024 0.000 0.807 199 A CB 0.638 19.627 19.000 -0.019 0.000 1.055 199 A HN 0.827 nan 8.150 nan 0.000 0.492 200 S N -0.511 115.178 115.700 -0.019 0.000 2.404 200 S HA 0.171 4.643 4.470 0.004 0.000 0.223 200 S C 1.106 175.704 174.600 -0.003 0.000 1.040 200 S CA 1.104 59.298 58.200 -0.011 0.000 0.957 200 S CB -0.447 62.742 63.200 -0.018 0.000 0.826 200 S HN 1.116 nan 8.310 nan 0.000 0.491 201 H N 1.360 120.403 119.070 -0.044 0.000 2.517 201 H HA 0.355 4.914 4.556 0.004 0.000 0.317 201 H C 0.962 176.222 175.328 -0.115 0.000 1.080 201 H CA -0.650 55.331 56.048 -0.111 0.000 1.301 201 H CB -0.044 29.600 29.762 -0.197 0.000 1.425 201 H HN 0.540 nan 8.280 nan 0.000 0.471 202 W N 2.140 123.405 121.300 -0.058 0.000 2.402 202 W HA -0.204 4.458 4.660 0.004 0.000 0.286 202 W C 1.020 177.496 176.519 -0.071 0.000 1.221 202 W CA 1.146 58.451 57.345 -0.067 0.000 1.257 202 W CB -0.483 28.935 29.460 -0.070 0.000 1.120 202 W HN 0.814 nan 8.180 nan 0.000 0.551 203 Q N 1.810 121.016 119.800 -0.990 0.000 2.181 203 Q HA -0.207 4.136 4.340 0.004 0.000 0.205 203 Q C 1.721 177.518 176.000 -0.338 0.000 0.980 203 Q CA 2.375 57.682 55.803 -0.826 0.000 0.862 203 Q CB -2.096 26.056 28.738 -0.977 0.000 0.905 203 Q HN 0.592 nan 8.270 nan 0.000 0.429 204 D N 1.084 121.335 120.400 -0.249 0.000 2.378 204 D HA 0.289 4.931 4.640 0.004 0.000 0.222 204 D C 1.496 177.781 176.300 -0.025 0.000 0.980 204 D CA 1.099 55.032 54.000 -0.110 0.000 0.907 204 D CB -0.009 40.739 40.800 -0.088 0.000 0.899 204 D HN 0.498 nan 8.370 nan 0.000 0.527 205 A N 0.175 122.992 122.820 -0.006 0.000 2.609 205 A HA 0.302 4.625 4.320 0.004 0.000 0.286 205 A C 1.867 179.521 177.584 0.116 0.000 1.138 205 A CA 0.451 52.540 52.037 0.086 0.000 0.960 205 A CB -0.058 18.985 19.000 0.072 0.000 1.208 205 A HN 0.357 nan 8.150 nan 0.000 0.541 206 R N -0.961 119.539 120.500 0.000 0.000 2.328 206 R HA -0.059 4.283 4.340 0.004 0.000 0.207 206 R C -0.132 176.096 176.300 -0.120 0.000 1.056 206 R CA 1.189 57.263 56.100 -0.043 0.000 1.016 206 R CB -0.428 29.791 30.300 -0.134 0.000 0.872 206 R HN 0.439 nan 8.270 nan 0.000 0.471 207 Y N -0.744 119.651 120.300 0.159 0.000 2.555 207 Y HA 0.108 4.660 4.550 0.004 0.000 0.259 207 Y C 1.449 177.424 175.900 0.126 0.000 1.179 207 Y CA -1.457 56.717 58.100 0.123 0.000 1.230 207 Y CB -0.378 38.131 38.460 0.082 0.000 1.146 207 Y HN 0.011 nan 8.280 nan 0.000 0.526 208 Y N 0.675 121.074 120.300 0.165 0.000 2.114 208 Y HA -0.294 4.258 4.550 0.004 0.000 0.282 208 Y C 1.656 177.624 175.900 0.113 0.000 1.165 208 Y CA 1.971 60.142 58.100 0.117 0.000 1.148 208 Y CB -0.340 38.167 38.460 0.079 0.000 0.972 208 Y HN 0.138 nan 8.280 nan 0.000 0.504 209 L N -0.541 120.739 121.223 0.095 0.000 2.209 209 L HA -0.080 4.263 4.340 0.004 0.000 0.207 209 L C 2.697 179.595 176.870 0.048 0.000 1.094 209 L CA 0.609 55.467 54.840 0.030 0.000 0.790 209 L CB -0.513 41.643 42.059 0.161 0.000 0.932 209 L HN 0.072 nan 8.230 nan 0.000 0.447 210 R N 0.866 121.443 120.500 0.128 0.000 2.091 210 R HA -0.188 4.154 4.340 0.004 0.000 0.238 210 R C 1.107 177.442 176.300 0.057 0.000 1.136 210 R CA 1.751 57.934 56.100 0.138 0.000 0.959 210 R CB -0.406 30.046 30.300 0.255 0.000 0.856 210 R HN 0.364 nan 8.270 nan 0.000 0.437 211 D N 0.109 120.520 120.400 0.017 0.000 2.363 211 D HA -0.058 4.584 4.640 0.004 0.000 0.226 211 D C 0.750 177.010 176.300 -0.066 0.000 1.020 211 D CA 0.353 54.334 54.000 -0.032 0.000 0.892 211 D CB 0.247 41.021 40.800 -0.044 0.000 0.900 211 D HN 0.133 nan 8.370 nan 0.000 0.531 212 L N -0.795 120.383 121.223 -0.074 0.000 2.769 212 L HA 0.326 4.668 4.340 0.004 0.000 0.240 212 L C 1.557 178.418 176.870 -0.016 0.000 1.163 212 L CA 0.078 54.872 54.840 -0.077 0.000 0.962 212 L CB 0.232 42.210 42.059 -0.135 0.000 1.258 212 L HN 0.106 nan 8.230 nan 0.000 0.513 213 G N -1.614 107.192 108.800 0.010 0.000 2.179 213 G HA2 -0.255 3.708 3.960 0.004 0.000 0.220 213 G HA3 -0.255 3.708 3.960 0.004 0.000 0.220 213 G C 0.265 175.208 174.900 0.071 0.000 0.990 213 G CA -0.057 45.064 45.100 0.035 0.000 0.646 213 G HN 0.296 nan 8.290 nan 0.000 0.517 214 C N 1.472 120.826 119.300 0.090 0.000 2.239 214 C HA 0.662 5.124 4.460 0.004 0.000 0.325 214 C C 1.665 176.743 174.990 0.146 0.000 1.231 214 C CA 0.807 59.902 59.018 0.129 0.000 1.652 214 C CB -0.466 27.362 27.740 0.146 0.000 2.284 214 C HN 0.694 nan 8.230 nan 0.000 0.499 215 D N 2.668 123.165 120.400 0.161 0.000 2.269 215 D HA 0.047 4.690 4.640 0.004 0.000 0.208 215 D C 0.759 177.187 176.300 0.212 0.000 0.963 215 D CA 1.245 55.349 54.000 0.173 0.000 0.864 215 D CB 0.077 40.978 40.800 0.168 0.000 0.936 215 D HN 0.622 nan 8.370 nan 0.000 0.505 216 T N 0.013 114.703 114.554 0.226 0.000 2.840 216 T HA 0.549 4.902 4.350 0.004 0.000 0.287 216 T C -0.891 173.904 174.700 0.159 0.000 0.991 216 T CA -0.372 61.860 62.100 0.221 0.000 0.964 216 T CB 1.856 70.891 68.868 0.278 0.000 0.954 216 T HN 0.116 nan 8.240 nan 0.000 0.438 217 T N 3.594 118.238 114.554 0.149 0.000 2.886 217 T HA 0.579 4.931 4.350 0.004 0.000 0.292 217 T C -0.390 174.360 174.700 0.082 0.000 1.012 217 T CA -0.557 61.609 62.100 0.110 0.000 0.982 217 T CB 0.843 69.787 68.868 0.128 0.000 1.018 217 T HN 0.463 nan 8.240 nan 0.000 0.451 218 I N 4.265 124.857 120.570 0.036 0.000 2.405 218 I HA 0.401 4.574 4.170 0.004 0.000 0.280 218 I C -0.287 175.797 176.117 -0.055 0.000 1.027 218 I CA -0.673 60.638 61.300 0.019 0.000 1.161 218 I CB 0.966 38.988 38.000 0.036 0.000 1.300 218 I HN 0.484 nan 8.210 nan 0.000 0.463 219 I N 4.628 125.149 120.570 -0.082 0.000 2.322 219 I HA 0.145 4.317 4.170 0.004 0.000 0.292 219 I C 0.872 176.792 176.117 -0.329 0.000 1.060 219 I CA -0.046 61.129 61.300 -0.209 0.000 1.309 219 I CB 1.014 38.876 38.000 -0.230 0.000 1.415 219 I HN 0.516 nan 8.210 nan 0.000 0.492 220 S N 6.285 121.721 115.700 -0.440 0.000 2.549 220 S HA 0.349 4.821 4.470 0.004 0.000 0.279 220 S C 0.677 174.989 174.600 -0.479 0.000 1.321 220 S CA -0.291 57.560 58.200 -0.582 0.000 1.054 220 S CB 0.529 63.264 63.200 -0.774 0.000 0.899 220 S HN 0.607 nan 8.310 nan 0.000 0.497 221 L N 4.416 125.411 121.223 -0.380 0.000 2.966 221 L HA 0.391 4.733 4.340 0.004 0.000 0.262 221 L C 1.551 178.304 176.870 -0.194 0.000 1.165 221 L CA 0.043 54.684 54.840 -0.331 0.000 0.978 221 L CB -0.632 41.282 42.059 -0.243 0.000 1.337 221 L HN 1.015 nan 8.230 nan 0.000 0.563 222 G N 1.493 110.179 108.800 -0.190 0.000 2.559 222 G HA2 -0.426 3.537 3.960 0.004 0.000 0.282 222 G HA3 -0.426 3.537 3.960 0.004 0.000 0.282 222 G C 0.982 175.866 174.900 -0.027 0.000 1.177 222 G CA 0.576 45.611 45.100 -0.108 0.000 0.960 222 G HN 0.263 nan 8.290 nan 0.000 0.540 223 A N -0.555 122.262 122.820 -0.005 0.000 2.019 223 A HA 0.140 4.462 4.320 0.004 0.000 0.219 223 A C 1.816 179.435 177.584 0.059 0.000 1.164 223 A CA 2.486 54.542 52.037 0.031 0.000 0.644 223 A CB -0.394 18.623 19.000 0.029 0.000 0.805 223 A HN 0.576 nan 8.150 nan 0.000 0.449 224 D N -1.139 119.297 120.400 0.061 0.000 2.349 224 D HA 0.325 4.968 4.640 0.004 0.000 0.224 224 D C 1.416 177.831 176.300 0.192 0.000 1.029 224 D CA 1.204 55.283 54.000 0.131 0.000 0.879 224 D CB 0.255 41.128 40.800 0.121 0.000 0.906 224 D HN 0.569 nan 8.370 nan 0.000 0.528 225 G N 0.729 109.590 108.800 0.102 0.000 2.669 225 G HA2 0.073 4.036 3.960 0.004 0.000 0.250 225 G HA3 0.073 4.036 3.960 0.004 0.000 0.250 225 G C -0.437 174.509 174.900 0.077 0.000 1.247 225 G CA 0.021 45.181 45.100 0.100 0.000 0.958 225 G HN 0.770 nan 8.290 nan 0.000 0.559 226 A N -1.361 121.536 122.820 0.128 0.000 2.589 226 A HA 0.812 5.135 4.320 0.004 0.000 0.296 226 A C -1.292 176.459 177.584 0.278 0.000 1.062 226 A CA 0.367 52.475 52.037 0.119 0.000 0.686 226 A CB 1.800 20.882 19.000 0.138 0.000 1.282 226 A HN 2.174 nan 8.150 nan 0.000 0.404 227 L N 1.724 123.066 121.223 0.198 0.000 2.329 227 L HA 0.847 5.189 4.340 0.004 0.000 0.279 227 L C -1.133 175.885 176.870 0.247 0.000 1.014 227 L CA -0.688 54.331 54.840 0.298 0.000 0.814 227 L CB 1.578 43.782 42.059 0.243 0.000 1.257 227 L HN 0.795 nan 8.230 nan 0.000 0.424 228 L N 6.164 127.602 121.223 0.358 0.000 2.322 228 L HA 0.670 5.012 4.340 0.004 0.000 0.281 228 L C -1.191 175.866 176.870 0.312 0.000 1.014 228 L CA -0.068 54.960 54.840 0.313 0.000 0.815 228 L CB 1.368 43.676 42.059 0.416 0.000 1.247 228 L HN 0.553 nan 8.230 nan 0.000 0.421 229 I N 4.789 125.507 120.570 0.247 0.000 2.389 229 I HA 0.604 4.776 4.170 0.004 0.000 0.288 229 I C -0.199 176.082 176.117 0.272 0.000 0.999 229 I CA -0.256 61.199 61.300 0.257 0.000 1.129 229 I CB 1.844 39.975 38.000 0.218 0.000 1.288 229 I HN 0.791 nan 8.210 nan 0.000 0.444 230 T N 1.427 116.162 114.554 0.303 0.000 2.812 230 T HA 0.608 4.960 4.350 0.004 0.000 0.294 230 T C 0.809 175.657 174.700 0.247 0.000 1.159 230 T CA -0.202 62.062 62.100 0.273 0.000 1.008 230 T CB 1.745 70.781 68.868 0.280 0.000 1.289 230 T HN 0.458 nan 8.240 nan 0.000 0.514 231 A N 0.946 123.884 122.820 0.196 0.000 1.873 231 A HA -0.135 4.187 4.320 0.004 0.000 0.218 231 A C 2.047 179.728 177.584 0.161 0.000 1.193 231 A CA 2.105 54.232 52.037 0.149 0.000 0.629 231 A CB -1.322 17.746 19.000 0.113 0.000 0.826 231 A HN 1.017 nan 8.150 nan 0.000 0.447 232 E N -0.986 119.335 120.200 0.203 0.000 2.463 232 E HA 0.273 4.626 4.350 0.004 0.000 0.201 232 E C 0.942 177.696 176.600 0.258 0.000 1.045 232 E CA 0.519 57.056 56.400 0.229 0.000 0.872 232 E CB -0.333 29.529 29.700 0.271 0.000 0.797 232 E HN 0.822 nan 8.360 nan 0.000 0.538 233 G N 1.060 110.013 108.800 0.255 0.000 2.260 233 G HA2 -0.021 3.942 3.960 0.004 0.000 0.250 233 G HA3 -0.021 3.942 3.960 0.004 0.000 0.250 233 G C -1.772 173.190 174.900 0.103 0.000 1.340 233 G CA -0.346 44.818 45.100 0.108 0.000 1.056 233 G HN 0.275 nan 8.290 nan 0.000 0.471 234 E N -0.848 119.195 120.200 -0.263 0.000 2.308 234 E HA 0.678 5.031 4.350 0.004 0.000 0.275 234 E C -1.895 174.422 176.600 -0.471 0.000 0.890 234 E CA -0.915 55.431 56.400 -0.090 0.000 0.754 234 E CB 2.355 32.078 29.700 0.039 0.000 1.207 234 E HN 0.364 nan 8.360 nan 0.000 0.426 235 F N 0.826 120.876 119.950 0.167 0.000 2.529 235 F HA 0.301 4.831 4.527 0.004 0.000 0.320 235 F C -0.148 175.725 175.800 0.122 0.000 1.118 235 F CA -1.091 56.954 58.000 0.075 0.000 0.915 235 F CB 1.617 40.602 39.000 -0.024 0.000 1.161 235 F HN 0.611 nan 8.300 nan 0.000 0.445 236 H N 2.765 121.860 119.070 0.042 0.000 2.527 236 H HA 0.536 5.094 4.556 0.004 0.000 0.321 236 H C -1.623 173.675 175.328 -0.050 0.000 1.087 236 H CA -0.876 55.229 56.048 0.095 0.000 1.337 236 H CB 0.584 30.393 29.762 0.078 0.000 1.440 236 H HN 0.447 nan 8.280 nan 0.000 0.490 237 F N 7.501 127.170 119.950 -0.469 0.000 2.430 237 F HA 0.297 4.827 4.527 0.004 0.000 0.362 237 F C -2.085 173.376 175.800 -0.565 0.000 1.103 237 F CA -2.184 55.585 58.000 -0.385 0.000 1.045 237 F CB 1.401 40.330 39.000 -0.118 0.000 1.276 237 F HN 0.504 nan 8.300 nan 0.000 0.444 238 P HA 0.167 nan 4.420 nan 0.000 0.270 238 P C -0.672 176.638 177.300 0.017 0.000 1.223 238 P CA -0.143 62.879 63.100 -0.129 0.000 0.785 238 P CB 1.277 32.980 31.700 0.005 0.000 0.923 239 A N 3.019 125.878 122.820 0.065 0.000 2.282 239 A HA 0.656 4.978 4.320 0.004 0.000 0.319 239 A C -2.186 175.441 177.584 0.072 0.000 1.121 239 A CA -1.609 50.475 52.037 0.079 0.000 0.836 239 A CB -1.036 18.018 19.000 0.089 0.000 1.146 239 A HN 0.402 nan 8.150 nan 0.000 0.494 240 P HA 0.445 nan 4.420 nan 0.000 0.268 240 P C 0.110 177.453 177.300 0.071 0.000 1.205 240 P CA 0.014 63.152 63.100 0.063 0.000 0.771 240 P CB 0.347 32.115 31.700 0.113 0.000 0.858 241 R N 1.832 122.350 120.500 0.031 0.000 2.347 241 R HA 0.553 4.895 4.340 0.004 0.000 0.304 241 R C 0.059 176.392 176.300 0.056 0.000 1.072 241 R CA -0.170 55.952 56.100 0.037 0.000 0.980 241 R CB -0.502 29.806 30.300 0.014 0.000 0.986 241 R HN 0.562 nan 8.270 nan 0.000 0.448 242 V N -1.503 118.455 119.914 0.074 0.000 3.178 242 V HA 0.549 4.672 4.120 0.004 0.000 0.302 242 V C -1.396 174.735 176.094 0.062 0.000 1.262 242 V CA -1.485 60.870 62.300 0.092 0.000 1.030 242 V CB 2.692 34.603 31.823 0.148 0.000 1.074 242 V HN 0.669 nan 8.190 nan 0.000 0.438 243 D N 2.793 123.227 120.400 0.056 0.000 2.352 243 D HA 0.384 5.026 4.640 0.004 0.000 0.245 243 D C 0.493 176.812 176.300 0.033 0.000 1.224 243 D CA 0.109 54.132 54.000 0.038 0.000 0.879 243 D CB 1.261 42.081 40.800 0.033 0.000 1.057 243 D HN 0.963 nan 8.370 nan 0.000 0.491 244 V N 1.461 121.391 119.914 0.027 0.000 2.425 244 V HA 0.094 4.217 4.120 0.004 0.000 0.276 244 V C 0.835 176.936 176.094 0.012 0.000 1.017 244 V CA -0.148 62.163 62.300 0.019 0.000 1.062 244 V CB 0.453 32.286 31.823 0.016 0.000 0.997 244 V HN 0.318 nan 8.190 nan 0.000 0.476 245 V N 2.600 122.519 119.914 0.007 0.000 3.058 245 V HA 0.356 4.478 4.120 0.004 0.000 0.233 245 V C 0.314 176.407 176.094 -0.002 0.000 1.255 245 V CA 0.808 63.110 62.300 0.003 0.000 1.267 245 V CB 0.335 32.160 31.823 0.004 0.000 1.049 245 V HN 0.931 nan 8.190 nan 0.000 0.486 246 D N 0.489 120.885 120.400 -0.007 0.000 2.575 246 D HA 0.345 4.988 4.640 0.004 0.000 0.250 246 D C 0.621 176.911 176.300 -0.018 0.000 1.279 246 D CA 0.368 54.361 54.000 -0.012 0.000 0.925 246 D CB 1.806 42.597 40.800 -0.014 0.000 1.261 246 D HN 0.252 nan 8.370 nan 0.000 0.567 247 T N -0.022 114.521 114.554 -0.017 0.000 3.219 247 T HA 0.132 4.484 4.350 0.004 0.000 0.249 247 T C 0.704 175.389 174.700 -0.026 0.000 1.099 247 T CA -0.244 61.843 62.100 -0.023 0.000 0.988 247 T CB -0.339 68.514 68.868 -0.024 0.000 0.999 247 T HN 0.267 nan 8.240 nan 0.000 0.550 248 T N 2.020 116.560 114.554 -0.024 0.000 2.926 248 T HA 0.438 4.790 4.350 0.004 0.000 0.307 248 T C 1.536 176.219 174.700 -0.028 0.000 1.059 248 T CA 0.472 62.559 62.100 -0.023 0.000 1.122 248 T CB 0.397 69.252 68.868 -0.021 0.000 0.972 248 T HN 0.614 nan 8.240 nan 0.000 0.545 249 G N 1.354 110.140 108.800 -0.023 0.000 2.244 249 G HA2 -0.287 3.676 3.960 0.004 0.000 0.274 249 G HA3 -0.287 3.676 3.960 0.004 0.000 0.274 249 G C 1.115 175.997 174.900 -0.030 0.000 1.002 249 G CA 0.653 45.737 45.100 -0.026 0.000 0.740 249 G HN 1.057 nan 8.290 nan 0.000 0.516 250 A N -0.074 122.728 122.820 -0.029 0.000 1.898 250 A HA 0.313 4.636 4.320 0.004 0.000 0.216 250 A C 2.794 180.380 177.584 0.004 0.000 1.181 250 A CA 2.029 54.053 52.037 -0.022 0.000 0.620 250 A CB -0.951 18.032 19.000 -0.028 0.000 0.819 250 A HN 1.486 nan 8.150 nan 0.000 0.442 251 G N -0.004 108.783 108.800 -0.022 0.000 2.442 251 G HA2 -0.248 3.714 3.960 0.004 0.000 0.219 251 G HA3 -0.248 3.714 3.960 0.004 0.000 0.219 251 G C 1.116 176.037 174.900 0.036 0.000 1.141 251 G CA 1.221 46.308 45.100 -0.022 0.000 0.763 251 G HN 0.526 nan 8.290 nan 0.000 0.554 252 D N 1.069 121.474 120.400 0.009 0.000 2.149 252 D HA -0.010 4.633 4.640 0.004 0.000 0.201 252 D C 2.797 179.072 176.300 -0.042 0.000 0.972 252 D CA 1.068 55.060 54.000 -0.013 0.000 0.835 252 D CB -0.269 40.519 40.800 -0.019 0.000 0.966 252 D HN 0.343 nan 8.370 nan 0.000 0.476 253 A N 0.732 123.532 122.820 -0.033 0.000 1.930 253 A HA -0.134 4.188 4.320 0.004 0.000 0.217 253 A C 2.024 179.571 177.584 -0.062 0.000 1.175 253 A CA 0.707 52.700 52.037 -0.072 0.000 0.627 253 A CB -0.918 18.034 19.000 -0.080 0.000 0.815 253 A HN 0.224 nan 8.150 nan 0.000 0.443 254 F N 0.570 120.438 119.950 -0.137 0.000 2.134 254 F HA -0.142 4.388 4.527 0.004 0.000 0.299 254 F C 2.095 177.796 175.800 -0.164 0.000 1.097 254 F CA 2.006 59.921 58.000 -0.142 0.000 1.264 254 F CB 0.010 38.933 39.000 -0.127 0.000 1.001 254 F HN 0.030 nan 8.300 nan 0.000 0.479 255 V N 0.187 120.161 119.914 0.100 0.000 2.719 255 V HA -0.112 4.010 4.120 0.004 0.000 0.252 255 V C 2.644 178.611 176.094 -0.212 0.000 1.065 255 V CA 1.525 63.811 62.300 -0.023 0.000 1.086 255 V CB -1.359 30.493 31.823 0.048 0.000 0.700 255 V HN 0.541 nan 8.190 nan 0.000 0.467 256 G N 0.685 109.356 108.800 -0.214 0.000 2.433 256 G HA2 -0.142 3.820 3.960 0.004 0.000 0.216 256 G HA3 -0.142 3.820 3.960 0.004 0.000 0.216 256 G C 1.647 176.387 174.900 -0.266 0.000 1.186 256 G CA 0.870 45.824 45.100 -0.243 0.000 0.779 256 G HN 0.554 nan 8.290 nan 0.000 0.543 257 G N 0.428 109.058 108.800 -0.284 0.000 2.448 257 G HA2 -0.093 3.869 3.960 0.004 0.000 0.219 257 G HA3 -0.093 3.869 3.960 0.004 0.000 0.219 257 G C 1.718 176.397 174.900 -0.369 0.000 1.127 257 G CA 0.950 45.867 45.100 -0.304 0.000 0.766 257 G HN 0.370 nan 8.290 nan 0.000 0.552 258 L N 0.207 121.163 121.223 -0.445 0.000 2.027 258 L HA 0.163 4.505 4.340 0.004 0.000 0.206 258 L C 2.690 179.267 176.870 -0.488 0.000 1.074 258 L CA 1.322 55.872 54.840 -0.484 0.000 0.745 258 L CB -0.438 41.333 42.059 -0.480 0.000 0.898 258 L HN 0.194 nan 8.230 nan 0.000 0.433 259 L N -1.787 119.162 121.223 -0.457 0.000 2.093 259 L HA -0.189 4.153 4.340 0.004 0.000 0.208 259 L C 2.871 179.487 176.870 -0.424 0.000 1.085 259 L CA 1.566 56.082 54.840 -0.540 0.000 0.755 259 L CB -0.921 40.904 42.059 -0.389 0.000 0.904 259 L HN 0.338 nan 8.230 nan 0.000 0.435 260 F N -0.350 119.418 119.950 -0.303 0.000 2.236 260 F HA -0.246 4.284 4.527 0.004 0.000 0.302 260 F C 2.504 178.185 175.800 -0.198 0.000 1.073 260 F CA 2.321 60.193 58.000 -0.214 0.000 1.336 260 F CB -1.426 37.464 39.000 -0.183 0.000 1.040 260 F HN 0.166 nan 8.300 nan 0.000 0.507 261 T N -0.705 113.697 114.554 -0.253 0.000 2.837 261 T HA 0.073 4.425 4.350 0.004 0.000 0.248 261 T C 1.897 176.482 174.700 -0.191 0.000 1.033 261 T CA 1.048 63.026 62.100 -0.203 0.000 1.150 261 T CB -0.518 68.215 68.868 -0.225 0.000 0.865 261 T HN 0.254 nan 8.240 nan 0.000 0.425 262 L N 2.547 123.565 121.223 -0.341 0.000 2.450 262 L HA -0.048 4.295 4.340 0.004 0.000 0.225 262 L C 2.558 179.440 176.870 0.021 0.000 1.145 262 L CA 1.357 56.025 54.840 -0.286 0.000 0.801 262 L CB -1.315 40.238 42.059 -0.842 0.000 0.924 262 L HN 0.392 nan 8.230 nan 0.000 0.447 263 S N -1.917 113.743 115.700 -0.066 0.000 2.439 263 S HA -0.071 4.402 4.470 0.004 0.000 0.224 263 S C 1.947 176.638 174.600 0.152 0.000 1.029 263 S CA -0.158 58.149 58.200 0.178 0.000 0.946 263 S CB -0.200 63.046 63.200 0.076 0.000 0.797 263 S HN 0.148 nan 8.310 nan 0.000 0.504 264 R N 2.369 122.903 120.500 0.055 0.000 2.421 264 R HA 0.378 4.720 4.340 0.004 0.000 0.208 264 R C 0.556 176.895 176.300 0.064 0.000 1.103 264 R CA 0.566 56.692 56.100 0.043 0.000 1.065 264 R CB -1.195 29.108 30.300 0.004 0.000 0.839 264 R HN 0.679 nan 8.270 nan 0.000 0.480 265 A N -1.994 120.895 122.820 0.114 0.000 2.535 265 A HA 0.475 4.797 4.320 0.004 0.000 0.296 265 A C -0.128 177.524 177.584 0.114 0.000 1.248 265 A CA -0.586 51.507 52.037 0.092 0.000 0.686 265 A CB 0.675 19.735 19.000 0.101 0.000 1.315 265 A HN 0.206 nan 8.150 nan 0.000 0.460 266 N N -1.938 116.755 118.700 -0.012 0.000 2.571 266 N HA 0.137 4.880 4.740 0.004 0.000 0.195 266 N C -0.290 175.283 175.510 0.106 0.000 1.040 266 N CA 0.640 53.556 53.050 -0.225 0.000 0.890 266 N CB 0.791 38.743 38.487 -0.891 0.000 1.233 266 N HN 0.535 nan 8.380 nan 0.000 0.435 267 C N 3.729 123.066 119.300 0.062 0.000 2.978 267 C HA 0.296 4.759 4.460 0.004 0.000 0.274 267 C C -0.621 174.328 174.990 -0.068 0.000 1.087 267 C CA -1.227 57.819 59.018 0.047 0.000 1.453 267 C CB -1.218 26.529 27.740 0.010 0.000 1.838 267 C HN 0.421 nan 8.230 nan 0.000 0.470 268 W N 4.646 125.945 121.300 -0.001 0.000 2.571 268 W HA 0.312 4.975 4.660 0.004 0.000 0.334 268 W C -0.199 176.328 176.519 0.013 0.000 1.141 268 W CA 0.506 57.856 57.345 0.008 0.000 1.299 268 W CB -0.219 29.250 29.460 0.016 0.000 1.154 268 W HN 0.718 nan 8.180 nan 0.000 0.563 269 D N -0.244 120.232 120.400 0.127 0.000 2.585 269 D HA 0.088 4.730 4.640 0.004 0.000 0.254 269 D C 1.466 177.856 176.300 0.149 0.000 1.067 269 D CA -0.580 53.451 54.000 0.050 0.000 1.090 269 D CB 0.179 40.997 40.800 0.031 0.000 1.408 269 D HN 0.451 nan 8.370 nan 0.000 0.554 270 H N 0.291 119.381 119.070 0.033 0.000 2.272 270 H HA -0.285 4.274 4.556 0.004 0.000 0.289 270 H C 1.682 177.033 175.328 0.039 0.000 1.100 270 H CA 3.166 59.229 56.048 0.024 0.000 1.209 270 H CB -0.425 29.322 29.762 -0.024 0.000 1.348 270 H HN 0.534 nan 8.280 nan 0.000 0.481 271 A N 0.673 123.665 122.820 0.287 0.000 1.902 271 A HA -0.128 4.194 4.320 0.004 0.000 0.217 271 A C 2.702 180.357 177.584 0.118 0.000 1.181 271 A CA 1.543 53.701 52.037 0.202 0.000 0.623 271 A CB -0.880 18.191 19.000 0.118 0.000 0.818 271 A HN 0.414 nan 8.150 nan 0.000 0.443 272 L N -0.918 120.370 121.223 0.109 0.000 2.056 272 L HA -0.059 4.283 4.340 0.004 0.000 0.207 272 L C 2.240 179.130 176.870 0.032 0.000 1.078 272 L CA 1.758 56.643 54.840 0.076 0.000 0.749 272 L CB -0.573 41.557 42.059 0.119 0.000 0.901 272 L HN 0.367 nan 8.230 nan 0.000 0.433 273 L N -0.439 120.832 121.223 0.080 0.000 2.131 273 L HA -0.099 4.243 4.340 0.004 0.000 0.210 273 L C 2.416 179.223 176.870 -0.105 0.000 1.092 273 L CA 1.919 56.755 54.840 -0.006 0.000 0.759 273 L CB -0.893 41.237 42.059 0.117 0.000 0.903 273 L HN 0.278 nan 8.230 nan 0.000 0.435 274 A N -0.741 122.067 122.820 -0.021 0.000 1.873 274 A HA -0.247 4.076 4.320 0.004 0.000 0.215 274 A C 2.334 179.911 177.584 -0.013 0.000 1.186 274 A CA 1.644 53.722 52.037 0.069 0.000 0.616 274 A CB -0.671 18.446 19.000 0.195 0.000 0.823 274 A HN 0.590 nan 8.150 nan 0.000 0.442 275 E N -0.181 120.008 120.200 -0.019 0.000 2.208 275 E HA -0.003 4.350 4.350 0.004 0.000 0.193 275 E C 1.999 178.504 176.600 -0.159 0.000 0.988 275 E CA 0.838 57.204 56.400 -0.056 0.000 0.828 275 E CB -0.242 29.442 29.700 -0.027 0.000 0.763 275 E HN 0.510 nan 8.360 nan 0.000 0.478 276 A N 1.329 124.022 122.820 -0.212 0.000 1.883 276 A HA -0.184 4.139 4.320 0.004 0.000 0.217 276 A C 2.145 179.484 177.584 -0.409 0.000 1.186 276 A CA 1.493 53.347 52.037 -0.305 0.000 0.624 276 A CB -0.682 18.116 19.000 -0.336 0.000 0.822 276 A HN 0.375 nan 8.150 nan 0.000 0.444 277 I N -0.238 120.044 120.570 -0.481 0.000 2.454 277 I HA -0.190 3.983 4.170 0.004 0.000 0.254 277 I C 2.455 178.306 176.117 -0.443 0.000 1.156 277 I CA 1.229 62.178 61.300 -0.586 0.000 1.433 277 I CB -0.287 37.152 38.000 -0.936 0.000 1.082 277 I HN 0.216 nan 8.210 nan 0.000 0.432 278 S N 0.653 116.171 115.700 -0.302 0.000 2.387 278 S HA -0.090 4.382 4.470 0.004 0.000 0.226 278 S C 1.805 176.309 174.600 -0.159 0.000 1.026 278 S CA 0.917 59.035 58.200 -0.137 0.000 0.972 278 S CB -0.241 62.936 63.200 -0.039 0.000 0.814 278 S HN 0.454 nan 8.310 nan 0.000 0.477 279 N N 1.710 120.276 118.700 -0.223 0.000 2.188 279 N HA 0.014 4.756 4.740 0.004 0.000 0.184 279 N C 1.855 177.172 175.510 -0.322 0.000 1.018 279 N CA 1.162 54.078 53.050 -0.223 0.000 0.858 279 N CB -0.418 37.927 38.487 -0.236 0.000 0.989 279 N HN 0.390 nan 8.380 nan 0.000 0.426 280 A N 1.531 124.021 122.820 -0.549 0.000 1.845 280 A HA -0.148 4.175 4.320 0.004 0.000 0.215 280 A C 2.042 179.326 177.584 -0.499 0.000 1.195 280 A CA 1.628 53.091 52.037 -0.957 0.000 0.616 280 A CB -1.015 16.696 19.000 -2.148 0.000 0.832 280 A HN 0.406 nan 8.150 nan 0.000 0.443 281 N N -0.016 118.544 118.700 -0.234 0.000 2.094 281 N HA -0.150 4.592 4.740 0.004 0.000 0.191 281 N C 1.964 177.506 175.510 0.054 0.000 1.023 281 N CA 1.104 54.204 53.050 0.083 0.000 0.857 281 N CB -0.264 38.275 38.487 0.087 0.000 1.013 281 N HN 0.539 nan 8.380 nan 0.000 0.426 282 A N 0.914 123.735 122.820 0.001 0.000 1.834 282 A HA -0.184 4.138 4.320 0.004 0.000 0.216 282 A C 2.456 180.004 177.584 -0.061 0.000 1.203 282 A CA 1.357 53.434 52.037 0.067 0.000 0.621 282 A CB -1.125 17.907 19.000 0.054 0.000 0.841 282 A HN 0.502 nan 8.150 nan 0.000 0.446 283 C N -0.617 118.603 119.300 -0.133 0.000 2.409 283 C HA 0.012 4.474 4.460 0.004 0.000 0.284 283 C C 2.799 177.711 174.990 -0.130 0.000 1.354 283 C CA 0.474 59.385 59.018 -0.178 0.000 1.787 283 C CB -1.759 25.863 27.740 -0.197 0.000 1.900 283 C HN 0.747 nan 8.230 nan 0.000 0.520 284 G N -0.048 108.726 108.800 -0.043 0.000 2.464 284 G HA2 0.321 4.284 3.960 0.004 0.000 0.217 284 G HA3 0.321 4.284 3.960 0.004 0.000 0.217 284 G C 0.817 175.712 174.900 -0.009 0.000 1.138 284 G CA 0.827 45.951 45.100 0.039 0.000 0.793 284 G HN 0.677 nan 8.290 nan 0.000 0.539 288 V N 1.461 121.344 119.914 -0.052 0.000 2.688 288 V HA -0.194 3.929 4.120 0.004 0.000 0.256 288 V C 2.590 178.675 176.094 -0.016 0.000 1.084 288 V CA 2.859 65.143 62.300 -0.026 0.000 1.103 288 V CB -0.743 31.075 31.823 -0.009 0.000 0.688 288 V HN 0.802 nan 8.190 nan 0.000 0.480 289 T N -1.145 113.395 114.554 -0.023 0.000 2.852 289 T HA 0.189 4.541 4.350 0.004 0.000 0.256 289 T C 1.139 175.830 174.700 -0.014 0.000 1.038 289 T CA 0.994 63.094 62.100 -0.001 0.000 1.141 289 T CB -0.027 68.856 68.868 0.025 0.000 0.869 289 T HN 0.546 nan 8.240 nan 0.000 0.439 290 A N 1.725 124.518 122.820 -0.045 0.000 2.710 290 A HA 0.593 4.915 4.320 0.004 0.000 0.253 290 A C 0.575 178.139 177.584 -0.034 0.000 1.658 290 A CA -0.483 51.530 52.037 -0.041 0.000 0.851 290 A CB 0.148 19.108 19.000 -0.068 0.000 1.658 290 A HN 0.365 nan 8.150 nan 0.000 0.585 296 A N 1.113 123.867 122.820 -0.111 0.000 2.263 296 A HA 0.522 4.845 4.320 0.004 0.000 0.205 296 A C 0.544 178.005 177.584 -0.205 0.000 1.226 296 A CA 0.263 52.216 52.037 -0.140 0.000 0.810 296 A CB -0.814 18.114 19.000 -0.119 0.000 0.784 296 A HN 0.442 nan 8.150 nan 0.000 0.486 297 L N 1.472 122.557 121.223 -0.230 0.000 2.410 297 L HA 0.306 4.648 4.340 0.004 0.000 0.273 297 L C -1.609 174.974 176.870 -0.479 0.000 1.152 297 L CA -1.436 53.225 54.840 -0.299 0.000 0.855 297 L CB 0.234 42.136 42.059 -0.261 0.000 1.129 297 L HN 0.206 nan 8.230 nan 0.000 0.463 298 P HA 0.488 nan 4.420 nan 0.000 0.288 298 P C -1.230 175.663 177.300 -0.678 0.000 1.297 298 P CA -0.593 62.153 63.100 -0.589 0.000 0.864 298 P CB 1.336 32.849 31.700 -0.313 0.000 1.237 299 F N -1.507 118.411 119.950 -0.053 0.000 2.483 299 F HA 0.414 4.944 4.527 0.004 0.000 0.329 299 F C -1.219 174.561 175.800 -0.035 0.000 1.064 299 F CA -2.322 55.653 58.000 -0.042 0.000 0.986 299 F CB -0.112 38.869 39.000 -0.032 0.000 1.218 299 F HN 0.152 nan 8.300 nan 0.000 0.484 300 P HA -0.238 nan 4.420 nan 0.000 0.218 300 P C 0.797 178.144 177.300 0.079 0.000 1.154 300 P CA 2.178 65.320 63.100 0.068 0.000 0.872 300 P CB -0.079 31.653 31.700 0.053 0.000 0.790 301 D N -1.335 119.129 120.400 0.108 0.000 2.117 301 D HA -0.200 4.443 4.640 0.004 0.000 0.197 301 D C 2.183 178.544 176.300 0.101 0.000 0.987 301 D CA 1.937 55.988 54.000 0.086 0.000 0.829 301 D CB -1.429 39.412 40.800 0.068 0.000 0.961 301 D HN 0.204 nan 8.370 nan 0.000 0.460 302 Q N 0.129 120.015 119.800 0.142 0.000 2.187 302 Q HA 0.194 4.536 4.340 0.004 0.000 0.199 302 Q C 2.208 178.269 176.000 0.101 0.000 0.957 302 Q CA 1.153 57.031 55.803 0.125 0.000 0.857 302 Q CB -1.091 27.738 28.738 0.150 0.000 0.929 302 Q HN 0.423 nan 8.270 nan 0.000 0.453 303 L N 1.485 122.747 121.223 0.063 0.000 1.970 303 L HA -0.211 4.132 4.340 0.004 0.000 0.212 303 L C 1.920 178.878 176.870 0.146 0.000 1.071 303 L CA 2.608 57.487 54.840 0.065 0.000 0.751 303 L CB -0.681 41.384 42.059 0.011 0.000 0.889 303 L HN 0.455 nan 8.230 nan 0.000 0.432 304 N N -0.356 118.401 118.700 0.094 0.000 2.069 304 N HA -0.194 4.549 4.740 0.004 0.000 0.191 304 N C 1.772 177.331 175.510 0.083 0.000 1.031 304 N CA 2.368 55.464 53.050 0.076 0.000 0.852 304 N CB -0.747 37.769 38.487 0.048 0.000 1.018 304 N HN 0.678 nan 8.380 nan 0.000 0.423 305 T N -1.632 112.979 114.554 0.095 0.000 2.946 305 T HA -0.127 4.226 4.350 0.004 0.000 0.271 305 T C 1.710 176.475 174.700 0.108 0.000 1.104 305 T CA 0.678 62.827 62.100 0.083 0.000 1.114 305 T CB -0.425 68.494 68.868 0.085 0.000 0.867 305 T HN 0.211 nan 8.240 nan 0.000 0.513 306 F N 1.351 121.302 119.950 0.000 0.000 2.274 306 F HA 0.384 4.913 4.527 0.004 0.000 0.288 306 F C 1.877 177.673 175.800 -0.007 0.000 1.069 306 F CA -0.004 57.994 58.000 -0.004 0.000 1.343 306 F CB -0.200 38.793 39.000 -0.011 0.000 1.089 306 F HN -0.028 nan 8.300 nan 0.000 0.517 307 L N 0.057 121.317 121.223 0.061 0.000 2.197 307 L HA -0.262 4.080 4.340 0.004 0.000 0.215 307 L C 1.839 178.618 176.870 -0.152 0.000 1.095 307 L CA 1.100 55.913 54.840 -0.046 0.000 0.764 307 L CB -0.965 41.116 42.059 0.037 0.000 0.897 307 L HN 0.218 nan 8.230 nan 0.000 0.436 308 S N -1.400 114.223 115.700 -0.128 0.000 2.907 308 S HA -0.012 4.461 4.470 0.004 0.000 0.166 308 S C 0.712 175.214 174.600 -0.164 0.000 0.956 308 S CA -0.324 57.809 58.200 -0.111 0.000 1.531 308 S CB 0.054 63.222 63.200 -0.053 0.000 0.573 308 S HN 0.152 nan 8.310 nan 0.000 0.488 309 S N 1.174 116.806 115.700 -0.113 0.000 2.494 309 S HA 0.541 5.013 4.470 0.004 0.000 0.312 309 S C -0.279 174.238 174.600 -0.138 0.000 1.121 309 S CA 0.288 58.422 58.200 -0.110 0.000 1.068 309 S CB -1.602 61.565 63.200 -0.056 0.000 1.141 309 S HN 0.774 nan 8.310 nan 0.000 0.527 310 H N 0.000 118.921 119.070 -0.249 0.000 2.539 310 H HA 0.000 4.558 4.556 0.004 0.000 0.296 310 H CA 0.000 55.887 56.048 -0.269 0.000 1.023 310 H CB 0.000 29.666 29.762 -0.159 0.000 1.292 310 H HN 0.000 nan 8.280 nan 0.000 0.496