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 1t5r_1_G DATA FIRST_RESID 3 DATA SEQUENCE NIENIGDGAE VVKRTEDTSS DKWGVTQNIQ FDFVKDKKYN KDALILKMQG DATA SEQUENCE FINSKTTYYN YKNTDHIKAM RWPFQYNIGL KTNDPNVDLI NYLPKNKIDS DATA SEQUENCE VNVSQTLGYN IGGNFNSXXX XXXXXSFNYS KTISYNQQNY ISEVEHQNSK DATA SEQUENCE SVQWGIKANS FXXXXXKMSG HDPNLFVGYK PYSQNPRDYF VPDNELPPLV DATA SEQUENCE HSGFNPSFIA TVSHEKGSGD TSEFEITYGR NMDVTHATRR TTHYGNSYLE DATA SEQUENCE GSRIHNAFVN RNYTVKYEVN WKTHEIKVKG HN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.537 175.510 0.045 0.000 1.280 3 N CA 0.000 53.078 53.050 0.047 0.000 0.885 3 N CB 0.000 38.517 38.487 0.049 0.000 1.341 4 I N 0.173 120.767 120.570 0.040 0.000 2.647 4 I HA 0.596 4.766 4.170 0.000 0.000 0.295 4 I C -0.498 175.639 176.117 0.033 0.000 1.078 4 I CA -0.574 60.745 61.300 0.032 0.000 1.048 4 I CB 2.276 40.297 38.000 0.034 0.000 1.239 4 I HN 0.891 nan 8.210 nan 0.000 0.421 5 E N 5.591 125.803 120.200 0.021 0.000 2.292 5 E HA 0.300 4.650 4.350 0.000 0.000 0.272 5 E C -1.574 175.043 176.600 0.029 0.000 0.881 5 E CA -0.746 55.676 56.400 0.037 0.000 0.754 5 E CB 2.171 31.913 29.700 0.070 0.000 1.201 5 E HN 0.670 nan 8.360 nan 0.000 0.425 6 N N 4.392 123.122 118.700 0.050 0.000 2.434 6 N HA 0.235 4.975 4.740 0.000 0.000 0.272 6 N C 0.662 176.219 175.510 0.079 0.000 1.040 6 N CA -0.260 52.822 53.050 0.054 0.000 0.956 6 N CB 0.662 39.179 38.487 0.050 0.000 1.108 6 N HN 0.603 nan 8.380 nan 0.000 0.481 7 I N 0.275 120.898 120.570 0.089 0.000 4.147 7 I HA 0.576 4.746 4.170 0.000 0.000 0.329 7 I C 0.431 176.618 176.117 0.117 0.000 1.424 7 I CA -0.502 60.878 61.300 0.134 0.000 1.127 7 I CB 0.433 38.547 38.000 0.189 0.000 1.128 7 I HN 0.552 nan 8.210 nan 0.000 0.417 8 G N 0.427 109.279 108.800 0.087 0.000 2.337 8 G HA2 0.276 4.236 3.960 0.000 0.000 0.298 8 G HA3 0.276 4.236 3.960 0.000 0.000 0.298 8 G C -1.284 173.653 174.900 0.061 0.000 1.335 8 G CA -0.367 44.776 45.100 0.071 0.000 0.875 8 G HN 0.196 nan 8.290 nan 0.000 0.579 9 D N -0.432 119.997 120.400 0.049 0.000 2.426 9 D HA 0.538 5.178 4.640 0.000 0.000 0.261 9 D C 1.683 178.015 176.300 0.054 0.000 1.245 9 D CA 1.618 55.644 54.000 0.044 0.000 0.917 9 D CB -0.066 40.754 40.800 0.033 0.000 1.123 9 D HN 2.483 nan 8.370 nan 0.000 0.508 10 G N 0.375 109.207 108.800 0.054 0.000 2.153 10 G HA2 0.244 4.204 3.960 0.000 0.000 0.252 10 G HA3 0.244 4.204 3.960 0.000 0.000 0.252 10 G C 0.426 175.374 174.900 0.080 0.000 0.994 10 G CA 0.679 45.816 45.100 0.062 0.000 0.698 10 G HN 2.036 nan 8.290 nan 0.000 0.521 11 A N -0.148 122.722 122.820 0.085 0.000 2.374 11 A HA 0.858 5.178 4.320 0.000 0.000 0.305 11 A C -0.234 177.394 177.584 0.073 0.000 1.053 11 A CA 0.294 52.392 52.037 0.102 0.000 0.726 11 A CB 1.363 20.453 19.000 0.150 0.000 1.229 11 A HN 1.223 nan 8.150 nan 0.000 0.431 12 E N 0.402 120.631 120.200 0.048 0.000 2.446 12 E HA 0.731 5.081 4.350 0.000 0.000 0.276 12 E C -1.753 174.809 176.600 -0.063 0.000 0.969 12 E CA -0.995 55.410 56.400 0.007 0.000 0.800 12 E CB 2.039 31.755 29.700 0.028 0.000 1.341 12 E HN 0.333 nan 8.360 nan 0.000 0.460 13 V N 1.483 121.319 119.914 -0.130 0.000 2.483 13 V HA 0.289 4.409 4.120 0.000 0.000 0.297 13 V C -0.524 175.503 176.094 -0.112 0.000 1.027 13 V CA -0.872 61.290 62.300 -0.230 0.000 0.855 13 V CB 1.561 33.009 31.823 -0.626 0.000 0.995 13 V HN 0.575 nan 8.190 nan 0.000 0.424 14 V N 5.536 125.410 119.914 -0.066 0.000 2.432 14 V HA 0.401 4.521 4.120 0.000 0.000 0.275 14 V C 0.187 176.329 176.094 0.081 0.000 1.043 14 V CA -0.689 61.595 62.300 -0.026 0.000 0.925 14 V CB 1.198 32.895 31.823 -0.210 0.000 0.985 14 V HN 0.809 nan 8.190 nan 0.000 0.466 15 K N 5.748 126.199 120.400 0.085 0.000 2.206 15 K HA 0.735 5.055 4.320 0.000 0.000 0.264 15 K C -0.676 176.018 176.600 0.157 0.000 0.967 15 K CA -0.881 55.481 56.287 0.124 0.000 0.844 15 K CB 1.836 34.391 32.500 0.091 0.000 1.099 15 K HN 0.466 nan 8.250 nan 0.000 0.441 16 R N 1.060 121.692 120.500 0.221 0.000 2.740 16 R HA 0.459 4.799 4.340 0.000 0.000 0.273 16 R C -0.687 175.787 176.300 0.290 0.000 0.998 16 R CA -0.713 55.529 56.100 0.235 0.000 0.900 16 R CB 2.201 32.667 30.300 0.278 0.000 1.223 16 R HN 0.930 nan 8.270 nan 0.000 0.466 17 T N -1.729 112.973 114.554 0.248 0.000 2.883 17 T HA 0.667 5.017 4.350 0.000 0.000 0.301 17 T C -0.763 174.091 174.700 0.257 0.000 1.158 17 T CA -0.855 61.387 62.100 0.237 0.000 1.007 17 T CB 2.763 71.698 68.868 0.112 0.000 1.186 17 T HN 0.253 nan 8.240 nan 0.000 0.499 18 E N 1.127 121.484 120.200 0.262 0.000 2.331 18 E HA 0.457 4.807 4.350 0.000 0.000 0.275 18 E C -1.661 175.060 176.600 0.202 0.000 0.895 18 E CA -0.615 55.959 56.400 0.290 0.000 0.753 18 E CB 2.265 32.289 29.700 0.540 0.000 1.216 18 E HN 0.753 nan 8.360 nan 0.000 0.434 19 D N 1.908 122.413 120.400 0.175 0.000 2.542 19 D HA 0.348 4.988 4.640 0.000 0.000 0.252 19 D C -0.883 175.498 176.300 0.135 0.000 1.222 19 D CA -0.270 53.809 54.000 0.131 0.000 0.895 19 D CB 1.897 42.753 40.800 0.092 0.000 1.207 19 D HN 0.126 nan 8.370 nan 0.000 0.558 20 T N 0.862 115.504 114.554 0.147 0.000 2.861 20 T HA 0.585 4.935 4.350 0.000 0.000 0.287 20 T C -0.158 174.661 174.700 0.197 0.000 1.003 20 T CA -0.539 61.648 62.100 0.145 0.000 0.977 20 T CB 1.999 70.939 68.868 0.120 0.000 0.996 20 T HN 0.062 nan 8.240 nan 0.000 0.448 21 S N 1.137 116.913 115.700 0.127 0.000 2.634 21 S HA 0.817 5.287 4.470 0.000 0.000 0.296 21 S C -0.765 173.710 174.600 -0.208 0.000 1.104 21 S CA -0.825 57.405 58.200 0.049 0.000 0.920 21 S CB 1.938 65.156 63.200 0.031 0.000 1.111 21 S HN 0.645 nan 8.310 nan 0.000 0.493 22 S N 0.252 115.714 115.700 -0.396 0.000 2.776 22 S HA 0.497 4.967 4.470 0.000 0.000 0.284 22 S C 0.505 174.957 174.600 -0.248 0.000 1.160 22 S CA 0.021 57.911 58.200 -0.517 0.000 1.051 22 S CB 0.546 63.081 63.200 -1.109 0.000 1.037 22 S HN 0.792 nan 8.310 nan 0.000 0.485 23 D N 3.793 124.090 120.400 -0.172 0.000 2.178 23 D HA -0.091 4.549 4.640 0.000 0.000 0.202 23 D C 1.697 177.904 176.300 -0.155 0.000 0.974 23 D CA 1.588 55.521 54.000 -0.113 0.000 0.841 23 D CB -0.365 40.383 40.800 -0.087 0.000 0.953 23 D HN 0.690 nan 8.370 nan 0.000 0.478 24 K N -1.121 119.126 120.400 -0.254 0.000 2.002 24 K HA -0.117 4.203 4.320 0.000 0.000 0.209 24 K C 1.873 178.206 176.600 -0.446 0.000 1.048 24 K CA 1.619 57.657 56.287 -0.415 0.000 0.930 24 K CB -0.349 31.786 32.500 -0.608 0.000 0.714 24 K HN 0.653 nan 8.250 nan 0.000 0.438 25 W N 0.128 121.333 121.300 -0.158 0.000 2.905 25 W HA 0.210 4.870 4.660 0.000 0.000 0.251 25 W C 0.917 177.398 176.519 -0.063 0.000 1.305 25 W CA 0.276 57.561 57.345 -0.099 0.000 1.465 25 W CB 0.170 29.574 29.460 -0.093 0.000 1.122 25 W HN 0.432 nan 8.180 nan 0.000 0.659 26 G N 1.482 110.335 108.800 0.089 0.000 2.246 26 G HA2 -0.120 3.840 3.960 0.000 0.000 0.273 26 G HA3 -0.120 3.840 3.960 0.000 0.000 0.273 26 G C -0.416 174.576 174.900 0.153 0.000 1.055 26 G CA 0.268 45.428 45.100 0.100 0.000 0.851 26 G HN 0.621 nan 8.290 nan 0.000 0.500 27 V N -3.006 116.996 119.914 0.147 0.000 2.971 27 V HA 0.952 5.072 4.120 0.000 0.000 0.309 27 V C -0.244 175.986 176.094 0.228 0.000 1.130 27 V CA -0.101 62.336 62.300 0.229 0.000 0.964 27 V CB 2.492 34.516 31.823 0.334 0.000 1.029 27 V HN 0.556 nan 8.190 nan 0.000 0.427 28 T N 4.702 119.426 114.554 0.282 0.000 2.824 28 T HA 0.503 4.854 4.350 0.000 0.000 0.282 28 T C -0.732 174.087 174.700 0.198 0.000 0.993 28 T CA -0.284 61.955 62.100 0.231 0.000 0.967 28 T CB 1.435 70.423 68.868 0.200 0.000 0.960 28 T HN 0.859 nan 8.240 nan 0.000 0.441 29 Q N 2.758 122.599 119.800 0.067 0.000 2.372 29 Q HA 0.333 4.673 4.340 0.000 0.000 0.259 29 Q C -0.554 175.447 176.000 0.002 0.000 0.993 29 Q CA -0.342 55.369 55.803 -0.154 0.000 0.854 29 Q CB 1.048 29.548 28.738 -0.397 0.000 1.231 29 Q HN 0.590 nan 8.270 nan 0.000 0.462 30 N N 3.841 122.565 118.700 0.040 0.000 2.609 30 N HA 0.298 5.038 4.740 0.000 0.000 0.234 30 N C -0.903 174.574 175.510 -0.055 0.000 1.001 30 N CA -0.330 52.733 53.050 0.022 0.000 0.926 30 N CB 0.965 39.476 38.487 0.040 0.000 1.130 30 N HN 0.310 nan 8.380 nan 0.000 0.510 31 I N 1.507 121.989 120.570 -0.147 0.000 2.437 31 I HA 0.265 4.435 4.170 0.000 0.000 0.298 31 I C 0.228 176.076 176.117 -0.449 0.000 0.984 31 I CA -0.552 60.507 61.300 -0.401 0.000 1.214 31 I CB 1.450 38.986 38.000 -0.774 0.000 1.365 31 I HN 0.360 nan 8.210 nan 0.000 0.469 32 Q N 4.778 124.273 119.800 -0.509 0.000 2.322 32 Q HA 0.503 4.843 4.340 0.000 0.000 0.265 32 Q C -1.610 174.061 176.000 -0.549 0.000 0.985 32 Q CA -0.452 55.143 55.803 -0.347 0.000 0.849 32 Q CB 2.205 30.840 28.738 -0.171 0.000 1.274 32 Q HN 0.376 nan 8.270 nan 0.000 0.449 33 F N 1.943 121.792 119.950 -0.169 0.000 2.325 33 F HA 0.274 4.802 4.527 0.000 0.000 0.369 33 F C -0.354 175.274 175.800 -0.286 0.000 1.095 33 F CA -0.883 56.928 58.000 -0.314 0.000 1.082 33 F CB 1.211 40.026 39.000 -0.308 0.000 1.289 33 F HN 0.303 nan 8.300 nan 0.000 0.462 34 D N 3.919 124.213 120.400 -0.177 0.000 2.392 34 D HA 0.269 4.909 4.640 0.000 0.000 0.228 34 D C -0.653 175.513 176.300 -0.224 0.000 1.074 34 D CA -0.225 53.712 54.000 -0.105 0.000 0.838 34 D CB 0.871 41.672 40.800 0.003 0.000 1.067 34 D HN 0.073 nan 8.370 nan 0.000 0.511 35 F N 1.039 120.898 119.950 -0.150 0.000 2.411 35 F HA 0.258 4.785 4.527 0.000 0.000 0.350 35 F C 0.681 176.386 175.800 -0.159 0.000 1.114 35 F CA -0.885 57.023 58.000 -0.154 0.000 1.135 35 F CB 0.986 39.745 39.000 -0.402 0.000 1.120 35 F HN -0.019 nan 8.300 nan 0.000 0.495 36 V N 5.014 124.973 119.914 0.075 0.000 2.348 36 V HA 0.253 4.373 4.120 0.000 0.000 0.270 36 V C 0.029 176.174 176.094 0.085 0.000 1.037 36 V CA -0.838 61.441 62.300 -0.035 0.000 0.872 36 V CB 0.676 32.392 31.823 -0.178 0.000 1.002 36 V HN 0.479 nan 8.190 nan 0.000 0.464 37 K N 3.831 124.276 120.400 0.074 0.000 2.281 37 K HA 0.465 4.785 4.320 0.000 0.000 0.272 37 K C -0.941 175.737 176.600 0.130 0.000 1.048 37 K CA -0.305 56.059 56.287 0.128 0.000 0.898 37 K CB 1.557 34.139 32.500 0.136 0.000 1.128 37 K HN 0.704 nan 8.250 nan 0.000 0.460 38 D N 2.228 122.734 120.400 0.177 0.000 2.602 38 D HA 0.199 4.839 4.640 0.000 0.000 0.245 38 D C 0.680 177.094 176.300 0.190 0.000 1.325 38 D CA -0.330 53.795 54.000 0.209 0.000 0.952 38 D CB 1.329 42.327 40.800 0.329 0.000 1.317 38 D HN 0.349 nan 8.370 nan 0.000 0.577 39 K N 2.362 122.843 120.400 0.135 0.000 2.280 39 K HA -0.064 4.256 4.320 0.000 0.000 0.202 39 K C 1.762 178.435 176.600 0.122 0.000 1.047 39 K CA 1.973 58.324 56.287 0.107 0.000 0.942 39 K CB -0.919 31.627 32.500 0.078 0.000 0.739 39 K HN 0.513 nan 8.250 nan 0.000 0.457 40 K N -0.435 120.054 120.400 0.147 0.000 2.487 40 K HA 0.190 4.510 4.320 0.000 0.000 0.192 40 K C 0.033 176.767 176.600 0.225 0.000 1.027 40 K CA 0.410 56.781 56.287 0.139 0.000 1.054 40 K CB -0.391 32.167 32.500 0.095 0.000 0.824 40 K HN 0.614 nan 8.250 nan 0.000 0.510 41 Y N -0.203 120.152 120.300 0.091 0.000 2.346 41 Y HA 0.397 4.947 4.550 0.000 0.000 0.332 41 Y C 0.825 176.777 175.900 0.087 0.000 0.985 41 Y CA -1.362 56.802 58.100 0.107 0.000 1.112 41 Y CB 0.848 39.410 38.460 0.170 0.000 1.170 41 Y HN 0.142 nan 8.280 nan 0.000 0.447 42 N N 4.666 123.432 118.700 0.111 0.000 2.515 42 N HA 0.074 4.814 4.740 0.000 0.000 0.191 42 N C 0.020 175.363 175.510 -0.278 0.000 1.182 42 N CA 0.585 53.597 53.050 -0.063 0.000 0.879 42 N CB -0.125 38.370 38.487 0.013 0.000 0.984 42 N HN 0.530 nan 8.380 nan 0.000 0.453 43 K N 0.063 120.016 120.400 -0.744 0.000 2.385 43 K HA 0.350 4.670 4.320 0.000 0.000 0.248 43 K C -1.671 174.575 176.600 -0.590 0.000 0.955 43 K CA -0.880 54.993 56.287 -0.690 0.000 0.816 43 K CB 1.589 33.683 32.500 -0.676 0.000 1.250 43 K HN 0.101 nan 8.250 nan 0.000 0.434 44 D N 1.440 121.669 120.400 -0.286 0.000 2.312 44 D HA 0.300 4.940 4.640 0.000 0.000 0.252 44 D C -0.771 175.505 176.300 -0.040 0.000 1.150 44 D CA 0.189 54.130 54.000 -0.098 0.000 0.870 44 D CB 1.388 42.088 40.800 -0.166 0.000 1.153 44 D HN 0.536 nan 8.370 nan 0.000 0.457 45 A N 2.496 125.435 122.820 0.198 0.000 2.350 45 A HA 0.695 5.015 4.320 0.000 0.000 0.324 45 A C -1.209 176.574 177.584 0.331 0.000 1.118 45 A CA -0.688 51.531 52.037 0.303 0.000 0.783 45 A CB 1.205 20.486 19.000 0.469 0.000 1.236 45 A HN 0.441 nan 8.150 nan 0.000 0.457 46 L N 2.426 123.794 121.223 0.242 0.000 2.438 46 L HA 0.670 5.010 4.340 0.000 0.000 0.270 46 L C -1.476 175.340 176.870 -0.090 0.000 0.972 46 L CA -0.138 54.701 54.840 -0.001 0.000 0.831 46 L CB 1.461 43.471 42.059 -0.082 0.000 1.273 46 L HN 0.606 nan 8.230 nan 0.000 0.405 47 I N 6.109 126.607 120.570 -0.121 0.000 2.330 47 I HA 0.335 4.505 4.170 0.000 0.000 0.289 47 I C -0.950 175.061 176.117 -0.177 0.000 1.001 47 I CA -0.497 60.747 61.300 -0.094 0.000 1.193 47 I CB 1.255 39.276 38.000 0.034 0.000 1.345 47 I HN 0.450 nan 8.210 nan 0.000 0.461 48 L N 7.424 128.520 121.223 -0.211 0.000 2.272 48 L HA 0.429 4.769 4.340 0.000 0.000 0.289 48 L C 0.039 176.782 176.870 -0.212 0.000 1.032 48 L CA -0.201 54.447 54.840 -0.320 0.000 0.810 48 L CB 1.013 42.837 42.059 -0.392 0.000 1.205 48 L HN 0.450 nan 8.230 nan 0.000 0.422 49 K N 4.358 124.610 120.400 -0.247 0.000 2.339 49 K HA 0.592 4.912 4.320 0.000 0.000 0.264 49 K C -1.041 175.461 176.600 -0.163 0.000 0.986 49 K CA -0.440 55.757 56.287 -0.150 0.000 0.866 49 K CB 0.791 33.218 32.500 -0.121 0.000 1.103 49 K HN 0.572 nan 8.250 nan 0.000 0.441 50 M N 3.988 123.552 119.600 -0.061 0.000 2.088 50 M HA 0.252 4.732 4.480 0.000 0.000 0.346 50 M C -0.439 175.904 176.300 0.073 0.000 1.111 50 M CA -0.199 55.124 55.300 0.038 0.000 1.017 50 M CB 1.639 34.331 32.600 0.153 0.000 1.568 50 M HN 0.541 nan 8.290 nan 0.000 0.445 51 Q N 0.986 120.839 119.800 0.088 0.000 2.668 51 Q HA 0.921 5.261 4.340 0.000 0.000 0.298 51 Q C -0.055 176.056 176.000 0.184 0.000 1.071 51 Q CA -0.820 55.012 55.803 0.049 0.000 0.789 51 Q CB 2.961 31.685 28.738 -0.023 0.000 1.497 51 Q HN 0.891 nan 8.270 nan 0.000 0.460 52 G N -0.014 108.862 108.800 0.127 0.000 2.247 52 G HA2 0.126 4.086 3.960 0.000 0.000 0.229 52 G HA3 0.126 4.086 3.960 0.000 0.000 0.229 52 G C -2.271 172.779 174.900 0.250 0.000 1.345 52 G CA -0.623 44.612 45.100 0.224 0.000 1.100 52 G HN 0.424 nan 8.290 nan 0.000 0.473 53 F N 0.093 120.110 119.950 0.112 0.000 2.628 53 F HA 0.798 5.325 4.527 0.000 0.000 0.309 53 F C -1.112 174.778 175.800 0.149 0.000 1.108 53 F CA -1.138 56.889 58.000 0.044 0.000 0.971 53 F CB 1.707 40.723 39.000 0.027 0.000 1.279 53 F HN 0.487 nan 8.300 nan 0.000 0.441 54 I N 5.266 125.440 120.570 -0.659 0.000 2.439 54 I HA 0.289 4.459 4.170 0.000 0.000 0.285 54 I C -0.745 175.009 176.117 -0.606 0.000 1.021 54 I CA -0.910 60.208 61.300 -0.303 0.000 1.091 54 I CB 1.491 39.526 38.000 0.058 0.000 1.242 54 I HN 0.437 nan 8.210 nan 0.000 0.439 55 N N 3.568 122.124 118.700 -0.240 0.000 2.492 55 N HA 0.014 4.754 4.740 0.000 0.000 0.260 55 N C 1.252 176.792 175.510 0.050 0.000 1.215 55 N CA 0.072 53.086 53.050 -0.061 0.000 0.923 55 N CB 1.459 40.027 38.487 0.136 0.000 1.092 55 N HN 0.702 nan 8.380 nan 0.000 0.448 56 S N 1.532 117.295 115.700 0.106 0.000 2.423 56 S HA -0.115 4.355 4.470 0.000 0.000 0.231 56 S C 0.572 175.203 174.600 0.052 0.000 1.014 56 S CA 0.630 58.911 58.200 0.135 0.000 0.965 56 S CB -0.054 63.245 63.200 0.164 0.000 0.785 56 S HN 0.524 nan 8.310 nan 0.000 0.495 57 K N 1.265 121.702 120.400 0.062 0.000 3.088 57 K HA -0.109 4.211 4.320 0.000 0.000 0.273 57 K C -0.461 176.132 176.600 -0.012 0.000 1.111 57 K CA 1.017 57.317 56.287 0.023 0.000 0.803 57 K CB -2.974 29.521 32.500 -0.008 0.000 1.226 57 K HN 0.630 nan 8.250 nan 0.000 0.485 58 T N 2.001 116.564 114.554 0.015 0.000 2.829 58 T HA 0.199 4.549 4.350 0.000 0.000 0.293 58 T C 0.840 175.484 174.700 -0.093 0.000 0.970 58 T CA 0.692 62.760 62.100 -0.053 0.000 1.168 58 T CB 0.657 69.520 68.868 -0.007 0.000 0.911 58 T HN 0.409 nan 8.240 nan 0.000 0.535 59 T N 1.063 115.482 114.554 -0.225 0.000 2.906 59 T HA 0.704 5.054 4.350 0.000 0.000 0.295 59 T C -1.436 173.047 174.700 -0.361 0.000 1.075 59 T CA -0.911 61.123 62.100 -0.109 0.000 1.005 59 T CB 1.202 70.089 68.868 0.032 0.000 1.136 59 T HN 0.398 nan 8.240 nan 0.000 0.498 60 Y N 0.817 121.150 120.300 0.054 0.000 2.425 60 Y HA 0.694 5.244 4.550 0.000 0.000 0.344 60 Y C -0.555 175.409 175.900 0.107 0.000 0.969 60 Y CA -0.980 57.102 58.100 -0.031 0.000 1.052 60 Y CB 1.881 40.341 38.460 -0.000 0.000 1.215 60 Y HN 0.957 nan 8.280 nan 0.000 0.451 61 Y N -0.923 119.481 120.300 0.173 0.000 2.656 61 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 61 Y C -1.418 174.557 175.900 0.126 0.000 1.179 61 Y CA -1.692 56.478 58.100 0.117 0.000 1.050 61 Y CB 0.923 39.419 38.460 0.060 0.000 1.308 61 Y HN 0.426 nan 8.280 nan 0.000 0.456 62 N N 0.598 119.462 118.700 0.273 0.000 2.515 62 N HA 0.141 4.881 4.740 0.000 0.000 0.279 62 N C -1.417 174.262 175.510 0.282 0.000 1.164 62 N CA -0.416 52.739 53.050 0.176 0.000 0.982 62 N CB 1.096 39.641 38.487 0.097 0.000 1.170 62 N HN 0.797 nan 8.380 nan 0.000 0.474 63 Y N 1.058 121.419 120.300 0.102 0.000 2.309 63 Y HA 0.031 4.581 4.550 0.000 0.000 0.327 63 Y C 1.006 176.940 175.900 0.057 0.000 1.172 63 Y CA -0.236 57.921 58.100 0.096 0.000 1.280 63 Y CB 0.696 39.136 38.460 -0.034 0.000 1.234 63 Y HN 0.379 nan 8.280 nan 0.000 0.512 64 K N 5.116 125.354 120.400 -0.269 0.000 2.530 64 K HA -0.197 4.123 4.320 0.000 0.000 0.280 64 K C 0.141 176.793 176.600 0.087 0.000 1.004 64 K CA 0.555 56.781 56.287 -0.102 0.000 1.071 64 K CB 0.027 32.398 32.500 -0.215 0.000 0.876 64 K HN 0.957 nan 8.250 nan 0.000 0.487 65 N N 1.397 120.138 118.700 0.068 0.000 2.696 65 N HA -0.216 4.524 4.740 0.000 0.000 0.249 65 N C -0.760 174.824 175.510 0.123 0.000 1.090 65 N CA 1.658 54.761 53.050 0.087 0.000 0.716 65 N CB -0.941 37.590 38.487 0.074 0.000 1.020 65 N HN 0.726 nan 8.380 nan 0.000 0.548 66 T N -3.147 111.490 114.554 0.139 0.000 2.843 66 T HA 0.570 4.920 4.350 0.000 0.000 0.302 66 T C 0.162 174.936 174.700 0.124 0.000 1.232 66 T CA 0.423 62.613 62.100 0.150 0.000 1.009 66 T CB 1.722 70.654 68.868 0.107 0.000 1.254 66 T HN 0.090 nan 8.240 nan 0.000 0.504 67 D N -0.055 120.451 120.400 0.177 0.000 2.474 67 D HA 0.130 4.770 4.640 0.000 0.000 0.213 67 D C 1.098 177.486 176.300 0.147 0.000 1.120 67 D CA 0.409 54.486 54.000 0.128 0.000 0.836 67 D CB -0.100 40.781 40.800 0.136 0.000 1.019 67 D HN 0.746 nan 8.370 nan 0.000 0.507 68 H N -0.924 118.175 119.070 0.049 0.000 2.592 68 H HA 0.463 5.019 4.556 0.000 0.000 0.279 68 H C -0.310 175.100 175.328 0.137 0.000 1.089 68 H CA -0.581 55.526 56.048 0.098 0.000 1.150 68 H CB -0.103 29.678 29.762 0.032 0.000 1.575 68 H HN 0.280 nan 8.280 nan 0.000 0.547 69 I N 1.880 122.298 120.570 -0.253 0.000 2.500 69 I HA 0.317 4.487 4.170 0.000 0.000 0.286 69 I C -0.745 175.358 176.117 -0.023 0.000 1.063 69 I CA -0.506 60.688 61.300 -0.177 0.000 1.062 69 I CB 2.035 39.760 38.000 -0.459 0.000 1.223 69 I HN -0.035 nan 8.210 nan 0.000 0.435 70 K N 4.029 124.475 120.400 0.076 0.000 2.395 70 K HA 0.939 5.259 4.320 0.000 0.000 0.245 70 K C -1.016 175.805 176.600 0.369 0.000 1.017 70 K CA -0.863 55.473 56.287 0.081 0.000 0.852 70 K CB 2.848 35.166 32.500 -0.304 0.000 1.311 70 K HN 0.592 nan 8.250 nan 0.000 0.452 71 A N 1.168 124.082 122.820 0.155 0.000 2.454 71 A HA 0.732 5.052 4.320 0.000 0.000 0.302 71 A C -1.490 175.759 177.584 -0.557 0.000 1.079 71 A CA -0.717 51.261 52.037 -0.099 0.000 0.731 71 A CB 1.593 20.328 19.000 -0.442 0.000 1.299 71 A HN 0.712 nan 8.150 nan 0.000 0.413 72 M N 1.961 121.092 119.600 -0.783 0.000 2.197 72 M HA 0.492 4.972 4.480 0.000 0.000 0.301 72 M C -0.780 175.279 176.300 -0.402 0.000 0.987 72 M CA -0.415 54.279 55.300 -1.010 0.000 0.921 72 M CB 1.284 32.912 32.600 -1.619 0.000 1.569 72 M HN 0.787 nan 8.290 nan 0.000 0.431 73 R N 6.802 127.101 120.500 -0.334 0.000 2.246 73 R HA 0.498 4.838 4.340 0.000 0.000 0.332 73 R C -1.743 174.508 176.300 -0.082 0.000 0.974 73 R CA -0.379 55.645 56.100 -0.126 0.000 0.837 73 R CB 0.912 31.187 30.300 -0.042 0.000 1.145 73 R HN 0.789 nan 8.270 nan 0.000 0.467 74 W N 3.510 124.695 121.300 -0.192 0.000 3.029 74 W HA 0.505 5.165 4.660 -0.000 0.000 0.339 74 W C -2.985 173.504 176.519 -0.049 0.000 1.198 74 W CA -2.967 54.288 57.345 -0.150 0.000 1.148 74 W CB 0.326 29.685 29.460 -0.168 0.000 1.451 74 W HN 0.329 nan 8.180 nan 0.000 0.564 75 P HA 0.055 nan 4.420 nan 0.000 0.277 75 P C 0.387 177.701 177.300 0.024 0.000 1.354 75 P CA 0.129 63.146 63.100 -0.137 0.000 0.891 75 P CB 0.030 31.489 31.700 -0.401 0.000 1.058 76 F N 3.633 123.345 119.950 -0.397 0.000 2.325 76 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 76 F C 0.810 176.620 175.800 0.017 0.000 1.090 76 F CA 1.001 58.834 58.000 -0.277 0.000 1.392 76 F CB 0.520 39.230 39.000 -0.482 0.000 1.053 76 F HN 0.295 nan 8.300 nan 0.000 0.521 77 Q N -0.324 119.444 119.800 -0.053 0.000 2.386 77 Q HA 0.232 4.572 4.340 0.000 0.000 0.274 77 Q C -2.087 173.790 176.000 -0.204 0.000 1.011 77 Q CA -0.783 54.987 55.803 -0.055 0.000 0.867 77 Q CB 1.323 30.102 28.738 0.069 0.000 1.409 77 Q HN 0.156 nan 8.270 nan 0.000 0.395 78 Y N 1.524 121.758 120.300 -0.112 0.000 2.361 78 Y HA 0.439 4.989 4.550 0.000 0.000 0.332 78 Y C 0.030 175.847 175.900 -0.139 0.000 1.101 78 Y CA -0.472 57.522 58.100 -0.177 0.000 1.137 78 Y CB 1.480 39.687 38.460 -0.420 0.000 1.207 78 Y HN 0.506 nan 8.280 nan 0.000 0.463 79 N N 3.973 122.695 118.700 0.037 0.000 2.392 79 N HA 0.429 5.169 4.740 0.000 0.000 0.283 79 N C -1.359 174.126 175.510 -0.043 0.000 1.003 79 N CA -0.339 52.709 53.050 -0.003 0.000 0.892 79 N CB 2.003 40.485 38.487 -0.007 0.000 1.193 79 N HN 0.409 nan 8.380 nan 0.000 0.487 80 I N 1.233 121.750 120.570 -0.090 0.000 2.468 80 I HA 0.491 4.661 4.170 0.000 0.000 0.285 80 I C 0.392 176.543 176.117 0.057 0.000 1.039 80 I CA -0.536 60.666 61.300 -0.164 0.000 1.074 80 I CB 1.244 38.847 38.000 -0.661 0.000 1.228 80 I HN 0.473 nan 8.210 nan 0.000 0.436 81 G N 6.777 115.638 108.800 0.102 0.000 2.659 81 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 81 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 81 G C -1.989 172.980 174.900 0.114 0.000 1.369 81 G CA -0.401 44.742 45.100 0.072 0.000 0.937 81 G HN 0.377 nan 8.290 nan 0.000 0.485 82 L N 1.037 122.300 121.223 0.066 0.000 2.455 82 L HA 0.865 5.205 4.340 0.000 0.000 0.264 82 L C -1.209 175.717 176.870 0.093 0.000 0.968 82 L CA -0.751 54.154 54.840 0.110 0.000 0.827 82 L CB 1.932 44.063 42.059 0.120 0.000 1.317 82 L HN 0.945 nan 8.230 nan 0.000 0.407 83 K N 1.939 122.439 120.400 0.166 0.000 2.555 83 K HA 0.745 5.065 4.320 0.000 0.000 0.279 83 K C -1.597 175.135 176.600 0.220 0.000 0.986 83 K CA -0.688 55.692 56.287 0.155 0.000 0.880 83 K CB 2.450 35.003 32.500 0.088 0.000 1.474 83 K HN 0.497 nan 8.250 nan 0.000 0.433 84 T N -0.486 114.159 114.554 0.151 0.000 2.868 84 T HA 0.288 4.638 4.350 0.000 0.000 0.306 84 T C -0.572 174.132 174.700 0.005 0.000 1.224 84 T CA -0.636 61.481 62.100 0.027 0.000 1.012 84 T CB 1.300 70.124 68.868 -0.074 0.000 1.221 84 T HN 0.831 nan 8.240 nan 0.000 0.499 85 N N 1.474 120.150 118.700 -0.041 0.000 2.282 85 N HA 0.052 4.792 4.740 0.000 0.000 0.185 85 N C -0.031 175.471 175.510 -0.013 0.000 1.099 85 N CA -0.150 52.891 53.050 -0.015 0.000 0.878 85 N CB -0.008 38.469 38.487 -0.018 0.000 0.993 85 N HN 0.552 nan 8.380 nan 0.000 0.481 86 D N 3.832 124.212 120.400 -0.033 0.000 2.389 86 D HA 0.043 4.683 4.640 0.000 0.000 0.263 86 D C -1.181 175.135 176.300 0.027 0.000 1.255 86 D CA -1.679 52.325 54.000 0.007 0.000 0.914 86 D CB 1.241 42.061 40.800 0.032 0.000 1.116 86 D HN 0.141 nan 8.370 nan 0.000 0.502 87 P HA -0.122 nan 4.420 nan 0.000 0.225 87 P C 0.371 177.664 177.300 -0.011 0.000 1.148 87 P CA 0.581 63.684 63.100 0.005 0.000 0.779 87 P CB 0.398 32.096 31.700 -0.002 0.000 0.780 88 N N -0.279 118.408 118.700 -0.022 0.000 2.461 88 N HA 0.046 4.786 4.740 0.000 0.000 0.188 88 N C 0.220 175.677 175.510 -0.088 0.000 1.134 88 N CA 0.291 53.275 53.050 -0.111 0.000 0.878 88 N CB 0.330 38.681 38.487 -0.227 0.000 0.972 88 N HN 0.123 nan 8.380 nan 0.000 0.456 89 V N 0.973 120.910 119.914 0.038 0.000 2.513 89 V HA 0.306 4.426 4.120 0.000 0.000 0.299 89 V C -0.534 175.621 176.094 0.102 0.000 1.035 89 V CA -0.774 61.597 62.300 0.119 0.000 0.889 89 V CB 2.241 34.227 31.823 0.272 0.000 0.988 89 V HN -0.105 nan 8.190 nan 0.000 0.440 90 D N 2.747 123.207 120.400 0.099 0.000 2.649 90 D HA 0.443 5.083 4.640 0.000 0.000 0.249 90 D C -0.760 175.603 176.300 0.104 0.000 1.112 90 D CA -0.418 53.632 54.000 0.084 0.000 0.850 90 D CB 2.271 43.102 40.800 0.053 0.000 1.399 90 D HN 0.376 nan 8.370 nan 0.000 0.503 91 L N 3.832 125.114 121.223 0.098 0.000 2.369 91 L HA 0.289 4.629 4.340 0.000 0.000 0.279 91 L C 0.973 177.881 176.870 0.062 0.000 1.108 91 L CA 0.252 55.149 54.840 0.095 0.000 0.852 91 L CB 0.173 42.293 42.059 0.101 0.000 1.169 91 L HN 0.515 nan 8.230 nan 0.000 0.452 92 I N 1.325 121.900 120.570 0.009 0.000 3.265 92 I HA 0.357 4.527 4.170 0.000 0.000 0.282 92 I C -0.142 175.913 176.117 -0.105 0.000 1.207 92 I CA 0.014 61.288 61.300 -0.042 0.000 1.449 92 I CB -0.057 37.897 38.000 -0.076 0.000 1.121 92 I HN 0.711 nan 8.210 nan 0.000 0.442 93 N N 0.514 119.142 118.700 -0.120 0.000 2.961 93 N HA 0.475 5.215 4.740 0.000 0.000 0.245 93 N C -1.272 174.223 175.510 -0.024 0.000 1.404 93 N CA -0.744 52.186 53.050 -0.200 0.000 0.880 93 N CB 1.109 39.464 38.487 -0.220 0.000 1.461 93 N HN 0.272 nan 8.380 nan 0.000 0.510 94 Y N -1.993 118.347 120.300 0.067 0.000 2.558 94 Y HA 0.793 5.343 4.550 0.000 0.000 0.333 94 Y C -2.325 173.761 175.900 0.309 0.000 1.125 94 Y CA -1.238 56.995 58.100 0.222 0.000 1.039 94 Y CB 0.975 39.569 38.460 0.223 0.000 1.331 94 Y HN 0.515 nan 8.280 nan 0.000 0.456 95 L N 4.095 125.662 121.223 0.573 0.000 2.431 95 L HA 0.717 5.057 4.340 0.000 0.000 0.266 95 L C -2.623 174.444 176.870 0.328 0.000 0.978 95 L CA -2.021 53.045 54.840 0.376 0.000 0.822 95 L CB 2.549 44.682 42.059 0.123 0.000 1.310 95 L HN 0.501 nan 8.230 nan 0.000 0.409 96 P HA 0.148 nan 4.420 nan 0.000 0.275 96 P C -0.362 177.305 177.300 0.612 0.000 1.228 96 P CA -0.404 62.895 63.100 0.331 0.000 0.786 96 P CB 1.708 33.533 31.700 0.208 0.000 0.927 97 K N 1.798 122.427 120.400 0.382 0.000 2.202 97 K HA 0.038 4.358 4.320 0.000 0.000 0.201 97 K C 0.221 177.016 176.600 0.326 0.000 1.051 97 K CA 0.621 57.133 56.287 0.375 0.000 0.977 97 K CB 0.185 32.722 32.500 0.062 0.000 0.792 97 K HN 0.456 nan 8.250 nan 0.000 0.469 98 N N 0.528 119.364 118.700 0.226 0.000 2.432 98 N HA 0.096 4.836 4.740 0.000 0.000 0.292 98 N C -1.395 174.224 175.510 0.183 0.000 1.193 98 N CA -0.746 52.410 53.050 0.177 0.000 0.878 98 N CB 1.296 39.850 38.487 0.112 0.000 1.252 98 N HN -0.103 nan 8.380 nan 0.000 0.520 99 K N 1.248 121.738 120.400 0.150 0.000 2.491 99 K HA 0.087 4.407 4.320 0.000 0.000 0.279 99 K C -0.976 175.695 176.600 0.119 0.000 1.026 99 K CA 0.575 56.947 56.287 0.142 0.000 1.070 99 K CB 0.042 32.608 32.500 0.109 0.000 0.887 99 K HN 0.572 nan 8.250 nan 0.000 0.481 100 I N 3.910 124.556 120.570 0.127 0.000 2.644 100 I HA 0.125 4.295 4.170 0.000 0.000 0.291 100 I C -0.738 175.428 176.117 0.083 0.000 1.180 100 I CA -0.469 60.884 61.300 0.087 0.000 1.040 100 I CB 1.720 39.763 38.000 0.071 0.000 1.255 100 I HN 0.764 nan 8.210 nan 0.000 0.422 101 D N 3.429 123.859 120.400 0.051 0.000 2.503 101 D HA 0.071 4.711 4.640 0.000 0.000 0.218 101 D C 0.317 176.629 176.300 0.019 0.000 1.183 101 D CA -0.014 54.012 54.000 0.044 0.000 0.827 101 D CB 0.218 41.036 40.800 0.031 0.000 1.034 101 D HN 0.369 nan 8.370 nan 0.000 0.510 102 S N -0.252 115.448 115.700 -0.000 0.000 2.558 102 S HA 0.067 4.537 4.470 0.000 0.000 0.288 102 S C 1.643 176.229 174.600 -0.023 0.000 1.318 102 S CA -0.496 57.691 58.200 -0.021 0.000 1.056 102 S CB 1.555 64.730 63.200 -0.043 0.000 0.853 102 S HN -0.029 nan 8.310 nan 0.000 0.505 103 V N 1.676 121.578 119.914 -0.020 0.000 2.278 103 V HA -0.177 3.943 4.120 0.000 0.000 0.251 103 V C 1.532 177.610 176.094 -0.028 0.000 1.062 103 V CA 2.201 64.495 62.300 -0.010 0.000 1.038 103 V CB -1.018 30.798 31.823 -0.010 0.000 0.646 103 V HN 1.006 nan 8.190 nan 0.000 0.447 104 N N -0.481 118.176 118.700 -0.072 0.000 2.370 104 N HA 0.324 5.064 4.740 0.000 0.000 0.303 104 N C -1.445 173.925 175.510 -0.233 0.000 1.103 104 N CA -0.274 52.694 53.050 -0.137 0.000 0.848 104 N CB 2.444 40.863 38.487 -0.113 0.000 1.235 104 N HN 0.026 nan 8.380 nan 0.000 0.496 105 V N 2.026 121.674 119.914 -0.444 0.000 2.349 105 V HA 0.364 4.484 4.120 0.000 0.000 0.284 105 V C -0.567 175.221 176.094 -0.510 0.000 1.014 105 V CA -0.528 61.437 62.300 -0.559 0.000 0.826 105 V CB 0.984 32.192 31.823 -1.026 0.000 1.009 105 V HN 0.634 nan 8.190 nan 0.000 0.431 106 S N 5.164 120.685 115.700 -0.299 0.000 2.647 106 S HA 0.723 5.193 4.470 0.000 0.000 0.300 106 S C -0.757 173.747 174.600 -0.159 0.000 1.129 106 S CA -0.701 57.364 58.200 -0.225 0.000 1.029 106 S CB 1.677 64.780 63.200 -0.162 0.000 1.007 106 S HN 0.786 nan 8.310 nan 0.000 0.484 107 Q N 0.833 120.546 119.800 -0.145 0.000 2.565 107 Q HA 0.639 4.979 4.340 0.000 0.000 0.294 107 Q C -1.308 174.644 176.000 -0.079 0.000 1.005 107 Q CA -1.033 54.715 55.803 -0.092 0.000 0.771 107 Q CB 2.283 30.974 28.738 -0.079 0.000 1.486 107 Q HN 0.504 nan 8.270 nan 0.000 0.422 108 T N 1.060 115.582 114.554 -0.054 0.000 2.900 108 T HA 0.486 4.836 4.350 0.000 0.000 0.295 108 T C -1.294 173.351 174.700 -0.093 0.000 1.044 108 T CA -0.642 61.419 62.100 -0.066 0.000 0.995 108 T CB 1.042 69.892 68.868 -0.030 0.000 1.072 108 T HN 0.351 nan 8.240 nan 0.000 0.473 109 L N 2.684 123.833 121.223 -0.123 0.000 2.298 109 L HA 0.710 5.050 4.340 0.000 0.000 0.284 109 L C 0.176 176.867 176.870 -0.298 0.000 1.013 109 L CA -0.382 54.383 54.840 -0.125 0.000 0.824 109 L CB 0.529 42.578 42.059 -0.017 0.000 1.221 109 L HN 0.841 nan 8.230 nan 0.000 0.418 110 G N 3.136 111.552 108.800 -0.640 0.000 2.388 110 G HA2 0.384 4.344 3.960 0.000 0.000 0.330 110 G HA3 0.384 4.344 3.960 0.000 0.000 0.330 110 G C -2.069 172.436 174.900 -0.659 0.000 1.142 110 G CA -0.303 43.947 45.100 -1.416 0.000 0.908 110 G HN 0.551 nan 8.290 nan 0.000 0.473 111 Y N 1.259 121.288 120.300 -0.452 0.000 2.409 111 Y HA 0.583 5.133 4.550 0.000 0.000 0.343 111 Y C -0.615 175.222 175.900 -0.105 0.000 0.973 111 Y CA -1.258 56.637 58.100 -0.342 0.000 1.064 111 Y CB 1.964 40.258 38.460 -0.278 0.000 1.207 111 Y HN 0.561 nan 8.280 nan 0.000 0.452 112 N N 5.385 123.473 118.700 -1.020 0.000 2.258 112 N HA 0.416 5.156 4.740 0.000 0.000 0.299 112 N C -1.319 173.583 175.510 -1.013 0.000 1.047 112 N CA -0.748 51.905 53.050 -0.662 0.000 0.814 112 N CB 1.529 39.845 38.487 -0.285 0.000 1.413 112 N HN 0.417 nan 8.380 nan 0.000 0.478 113 I N 1.537 121.797 120.570 -0.516 0.000 3.075 113 I HA -0.060 4.110 4.170 0.000 0.000 0.320 113 I C 1.588 177.538 176.117 -0.279 0.000 1.211 113 I CA 1.402 62.538 61.300 -0.273 0.000 1.463 113 I CB -0.849 37.110 38.000 -0.068 0.000 1.308 113 I HN 0.967 nan 8.210 nan 0.000 0.553 114 G N 4.079 112.797 108.800 -0.136 0.000 2.138 114 G HA2 0.045 4.005 3.960 0.000 0.000 0.193 114 G HA3 0.045 4.005 3.960 0.000 0.000 0.193 114 G C 0.798 175.535 174.900 -0.272 0.000 0.998 114 G CA 0.028 45.064 45.100 -0.107 0.000 0.668 114 G HN 1.812 nan 8.290 nan 0.000 0.516 115 G N -0.800 107.716 108.800 -0.473 0.000 2.256 115 G HA2 -0.231 3.729 3.960 0.000 0.000 0.272 115 G HA3 -0.231 3.729 3.960 0.000 0.000 0.272 115 G C -0.186 174.378 174.900 -0.559 0.000 1.076 115 G CA 0.341 44.858 45.100 -0.971 0.000 0.882 115 G HN 1.043 nan 8.290 nan 0.000 0.497 116 N N -0.139 118.147 118.700 -0.690 0.000 2.446 116 N HA 0.604 5.344 4.740 0.000 0.000 0.265 116 N C -0.655 174.531 175.510 -0.540 0.000 0.975 116 N CA -0.113 52.659 53.050 -0.463 0.000 0.928 116 N CB 1.021 39.285 38.487 -0.372 0.000 1.160 116 N HN 0.136 nan 8.380 nan 0.000 0.495 117 F N 0.973 120.897 119.950 -0.044 0.000 2.450 117 F HA 0.373 4.900 4.527 0.000 0.000 0.332 117 F C 0.810 176.570 175.800 -0.065 0.000 1.093 117 F CA -0.833 57.160 58.000 -0.011 0.000 1.003 117 F CB 1.535 40.554 39.000 0.032 0.000 1.151 117 F HN 0.275 nan 8.300 nan 0.000 0.474 118 N N 1.167 119.886 118.700 0.032 0.000 2.238 118 N HA 0.437 5.178 4.740 0.000 0.000 0.302 118 N C -1.364 174.111 175.510 -0.058 0.000 1.072 118 N CA -0.118 52.919 53.050 -0.022 0.000 0.792 118 N CB 2.047 40.518 38.487 -0.026 0.000 1.425 118 N HN 0.554 nan 8.380 nan 0.000 0.478 129 F N 2.143 122.076 119.950 -0.028 0.000 2.588 129 F HA 0.562 5.089 4.527 0.000 0.000 0.314 129 F C 0.825 176.635 175.800 0.015 0.000 1.069 129 F CA -1.011 56.972 58.000 -0.027 0.000 0.931 129 F CB 1.076 40.068 39.000 -0.014 0.000 1.260 129 F HN -0.104 nan 8.300 nan 0.000 0.465 130 N N -0.132 118.712 118.700 0.240 0.000 2.331 130 N HA -0.076 4.665 4.740 0.000 0.000 0.180 130 N C -1.027 174.691 175.510 0.346 0.000 1.019 130 N CA 0.988 54.171 53.050 0.222 0.000 0.881 130 N CB 0.109 38.708 38.487 0.187 0.000 0.972 130 N HN 0.488 nan 8.380 nan 0.000 0.435 131 Y N -0.862 119.572 120.300 0.225 0.000 2.544 131 Y HA 0.577 5.127 4.550 0.000 0.000 0.342 131 Y C -1.338 174.644 175.900 0.138 0.000 1.062 131 Y CA -1.330 56.874 58.100 0.173 0.000 1.023 131 Y CB 1.787 40.341 38.460 0.156 0.000 1.308 131 Y HN -0.274 nan 8.280 nan 0.000 0.457 132 S N 2.788 118.103 115.700 -0.642 0.000 2.546 132 S HA 0.936 5.406 4.470 0.000 0.000 0.274 132 S C -1.610 172.648 174.600 -0.569 0.000 1.121 132 S CA -0.110 57.831 58.200 -0.432 0.000 0.887 132 S CB 1.179 64.298 63.200 -0.135 0.000 1.094 132 S HN 1.011 nan 8.310 nan 0.000 0.474 133 K N 0.785 121.005 120.400 -0.299 0.000 2.501 133 K HA 0.802 5.122 4.320 0.000 0.000 0.252 133 K C -0.501 176.022 176.600 -0.128 0.000 0.934 133 K CA -0.410 55.758 56.287 -0.197 0.000 0.797 133 K CB 1.105 33.544 32.500 -0.100 0.000 1.270 133 K HN 1.086 nan 8.250 nan 0.000 0.431 134 T N -1.626 112.862 114.554 -0.111 0.000 2.906 134 T HA 0.827 5.177 4.350 0.000 0.000 0.295 134 T C 0.024 174.658 174.700 -0.109 0.000 1.075 134 T CA -0.483 61.556 62.100 -0.101 0.000 1.005 134 T CB 0.680 69.493 68.868 -0.091 0.000 1.136 134 T HN 1.274 nan 8.240 nan 0.000 0.498 135 I N -1.446 119.045 120.570 -0.132 0.000 2.740 135 I HA 0.900 5.070 4.170 0.000 0.000 0.303 135 I C -0.631 175.363 176.117 -0.205 0.000 1.044 135 I CA -0.946 60.252 61.300 -0.170 0.000 1.064 135 I CB 2.353 40.223 38.000 -0.215 0.000 1.249 135 I HN 0.759 nan 8.210 nan 0.000 0.433 136 S N 3.580 119.155 115.700 -0.207 0.000 2.605 136 S HA 0.658 5.128 4.470 0.000 0.000 0.279 136 S C -1.581 172.921 174.600 -0.163 0.000 1.166 136 S CA -0.509 57.552 58.200 -0.232 0.000 0.975 136 S CB 0.857 63.963 63.200 -0.157 0.000 1.111 136 S HN 0.879 nan 8.310 nan 0.000 0.465 137 Y N 1.775 121.930 120.300 -0.242 0.000 2.581 137 Y HA 0.680 5.230 4.550 0.000 0.000 0.337 137 Y C -1.086 174.738 175.900 -0.126 0.000 1.108 137 Y CA -1.228 56.729 58.100 -0.238 0.000 1.033 137 Y CB 0.566 38.791 38.460 -0.392 0.000 1.318 137 Y HN 0.440 nan 8.280 nan 0.000 0.459 138 N N 2.362 121.168 118.700 0.177 0.000 2.443 138 N HA 0.282 5.022 4.740 0.000 0.000 0.295 138 N C -0.848 174.827 175.510 0.275 0.000 1.076 138 N CA -0.566 52.567 53.050 0.138 0.000 0.919 138 N CB 1.755 40.276 38.487 0.056 0.000 1.176 138 N HN 0.894 nan 8.380 nan 0.000 0.487 139 Q N -0.522 119.395 119.800 0.194 0.000 2.275 139 Q HA 0.102 4.442 4.340 0.000 0.000 0.314 139 Q C -0.526 175.532 176.000 0.097 0.000 0.851 139 Q CA -0.490 55.407 55.803 0.157 0.000 1.083 139 Q CB 0.204 29.100 28.738 0.263 0.000 1.341 139 Q HN 0.503 nan 8.270 nan 0.000 0.402 140 Q N 1.801 121.637 119.800 0.061 0.000 2.398 140 Q HA -0.158 4.182 4.340 0.000 0.000 0.329 140 Q C -0.396 175.644 176.000 0.066 0.000 1.079 140 Q CA 2.018 57.847 55.803 0.043 0.000 1.041 140 Q CB 0.027 28.788 28.738 0.038 0.000 1.084 140 Q HN 0.752 nan 8.270 nan 0.000 0.386 141 N N 0.978 119.646 118.700 -0.054 0.000 2.972 141 N HA -0.256 4.484 4.740 0.000 0.000 0.225 141 N C -1.197 174.184 175.510 -0.215 0.000 0.883 141 N CA 0.974 53.823 53.050 -0.335 0.000 1.010 141 N CB -0.759 37.351 38.487 -0.628 0.000 1.052 141 N HN 0.476 nan 8.380 nan 0.000 0.598 142 Y N 0.396 120.595 120.300 -0.168 0.000 2.631 142 Y HA 0.758 5.308 4.550 0.000 0.000 0.328 142 Y C 0.107 175.979 175.900 -0.047 0.000 1.118 142 Y CA -0.801 57.244 58.100 -0.092 0.000 1.206 142 Y CB 1.049 39.471 38.460 -0.063 0.000 1.337 142 Y HN -0.007 nan 8.280 nan 0.000 0.515 143 I N 0.304 120.944 120.570 0.116 0.000 2.619 143 I HA 0.455 4.625 4.170 0.000 0.000 0.292 143 I C -1.242 174.964 176.117 0.150 0.000 1.100 143 I CA -0.290 61.074 61.300 0.107 0.000 1.043 143 I CB 1.480 39.515 38.000 0.059 0.000 1.239 143 I HN 0.512 nan 8.210 nan 0.000 0.420 144 S N 6.037 121.856 115.700 0.198 0.000 2.489 144 S HA 0.585 5.055 4.470 0.000 0.000 0.291 144 S C -0.844 173.921 174.600 0.276 0.000 1.151 144 S CA -0.530 57.834 58.200 0.274 0.000 1.082 144 S CB 1.475 64.912 63.200 0.395 0.000 1.019 144 S HN 0.647 nan 8.310 nan 0.000 0.492 145 E N 1.462 121.848 120.200 0.309 0.000 2.378 145 E HA 0.290 4.640 4.350 0.000 0.000 0.283 145 E C -1.692 175.055 176.600 0.245 0.000 0.979 145 E CA -0.559 56.001 56.400 0.268 0.000 0.795 145 E CB 1.339 31.142 29.700 0.172 0.000 1.221 145 E HN 0.378 nan 8.360 nan 0.000 0.428 146 V N 3.171 123.174 119.914 0.148 0.000 2.479 146 V HA 0.186 4.306 4.120 0.000 0.000 0.281 146 V C 1.289 177.340 176.094 -0.073 0.000 1.031 146 V CA 1.406 63.629 62.300 -0.130 0.000 1.038 146 V CB 0.593 32.253 31.823 -0.271 0.000 0.981 146 V HN 0.920 nan 8.190 nan 0.000 0.478 147 E N 3.586 123.738 120.200 -0.080 0.000 2.318 147 E HA 0.061 4.411 4.350 0.000 0.000 0.193 147 E C 0.695 177.314 176.600 0.032 0.000 0.998 147 E CA 1.065 57.464 56.400 -0.001 0.000 0.859 147 E CB 0.158 29.870 29.700 0.020 0.000 0.812 147 E HN 0.991 nan 8.360 nan 0.000 0.492 148 H N -1.483 117.480 119.070 -0.177 0.000 3.121 148 H HA 0.482 5.038 4.556 0.000 0.000 0.337 148 H C -1.607 173.569 175.328 -0.254 0.000 1.198 148 H CA -0.234 55.717 56.048 -0.163 0.000 1.274 148 H CB 1.406 31.095 29.762 -0.120 0.000 1.954 148 H HN 0.230 nan 8.280 nan 0.000 0.531 149 Q N 2.628 121.834 119.800 -0.990 0.000 2.527 149 Q HA 0.516 4.856 4.340 0.000 0.000 0.280 149 Q C -1.667 173.981 176.000 -0.586 0.000 0.977 149 Q CA -0.839 54.507 55.803 -0.761 0.000 0.837 149 Q CB 1.913 30.305 28.738 -0.575 0.000 1.454 149 Q HN 0.859 nan 8.270 nan 0.000 0.387 150 N N -0.993 117.499 118.700 -0.347 0.000 3.364 150 N HA 0.324 5.064 4.740 0.000 0.000 0.294 150 N C -0.207 175.268 175.510 -0.059 0.000 1.562 150 N CA -0.302 52.657 53.050 -0.151 0.000 0.862 150 N CB -0.014 38.416 38.487 -0.095 0.000 1.691 150 N HN 0.695 nan 8.380 nan 0.000 0.572 151 S N -1.628 114.067 115.700 -0.008 0.000 2.507 151 S HA -0.003 4.467 4.470 0.000 0.000 0.235 151 S C 0.593 175.220 174.600 0.045 0.000 0.988 151 S CA 0.621 58.836 58.200 0.025 0.000 0.944 151 S CB -0.350 62.867 63.200 0.029 0.000 0.762 151 S HN 0.486 nan 8.310 nan 0.000 0.526 152 K N 1.106 121.526 120.400 0.033 0.000 2.402 152 K HA 0.314 4.635 4.320 0.000 0.000 0.204 152 K C 0.172 176.810 176.600 0.063 0.000 1.056 152 K CA 0.356 56.682 56.287 0.066 0.000 1.069 152 K CB 0.922 33.458 32.500 0.059 0.000 0.888 152 K HN 0.599 nan 8.250 nan 0.000 0.546 153 S N -1.572 114.123 115.700 -0.007 0.000 2.627 153 S HA 0.477 4.947 4.470 0.000 0.000 0.268 153 S C -1.485 172.972 174.600 -0.238 0.000 1.130 153 S CA -0.869 57.298 58.200 -0.055 0.000 0.819 153 S CB 1.940 65.141 63.200 0.001 0.000 1.100 153 S HN -0.124 nan 8.310 nan 0.000 0.465 154 V N 0.776 120.493 119.914 -0.329 0.000 2.817 154 V HA 0.654 4.774 4.120 0.000 0.000 0.303 154 V C -2.052 173.667 176.094 -0.625 0.000 1.151 154 V CA -0.125 61.764 62.300 -0.685 0.000 0.929 154 V CB 1.867 33.041 31.823 -1.081 0.000 1.030 154 V HN 1.034 nan 8.190 nan 0.000 0.427 155 Q N 6.553 125.995 119.800 -0.596 0.000 2.310 155 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 155 Q C -1.418 174.347 176.000 -0.392 0.000 1.025 155 Q CA -0.447 55.149 55.803 -0.345 0.000 0.772 155 Q CB 2.398 31.065 28.738 -0.119 0.000 1.253 155 Q HN 0.741 nan 8.270 nan 0.000 0.450 156 W N 0.955 122.129 121.300 -0.211 0.000 2.516 156 W HA 0.638 5.298 4.660 -0.000 0.000 0.343 156 W C 0.219 176.655 176.519 -0.139 0.000 1.094 156 W CA -0.756 56.478 57.345 -0.184 0.000 1.250 156 W CB 2.012 31.267 29.460 -0.341 0.000 1.308 156 W HN 0.729 nan 8.180 nan 0.000 0.588 157 G N 2.168 111.085 108.800 0.195 0.000 2.609 157 G HA2 0.621 4.581 3.960 0.000 0.000 0.308 157 G HA3 0.621 4.581 3.960 0.000 0.000 0.308 157 G C -1.703 173.272 174.900 0.124 0.000 1.369 157 G CA -0.602 44.567 45.100 0.116 0.000 0.958 157 G HN 0.239 nan 8.290 nan 0.000 0.499 158 I N 2.383 122.986 120.570 0.053 0.000 2.502 158 I HA 0.292 4.462 4.170 0.000 0.000 0.276 158 I C 0.275 176.480 176.117 0.147 0.000 1.057 158 I CA -0.606 60.715 61.300 0.034 0.000 1.163 158 I CB 1.289 39.108 38.000 -0.302 0.000 1.288 158 I HN 0.537 nan 8.210 nan 0.000 0.479 159 K N 3.782 124.220 120.400 0.063 0.000 2.238 159 K HA 0.943 5.263 4.320 0.000 0.000 0.239 159 K C -0.224 175.960 176.600 -0.693 0.000 0.987 159 K CA -1.025 55.097 56.287 -0.275 0.000 0.857 159 K CB 1.554 33.806 32.500 -0.414 0.000 1.154 159 K HN 0.314 nan 8.250 nan 0.000 0.439 160 A N 1.447 123.480 122.820 -1.311 0.000 2.548 160 A HA -0.019 4.301 4.320 0.000 0.000 0.247 160 A C 0.194 177.507 177.584 -0.452 0.000 1.067 160 A CA 0.046 51.422 52.037 -1.102 0.000 0.757 160 A CB -0.454 18.310 19.000 -0.393 0.000 0.996 160 A HN 0.952 nan 8.150 nan 0.000 0.504 161 N N 0.682 119.197 118.700 -0.308 0.000 2.765 161 N HA 0.096 4.836 4.740 0.000 0.000 0.230 161 N C 0.075 175.573 175.510 -0.021 0.000 1.022 161 N CA 1.060 54.042 53.050 -0.113 0.000 1.106 161 N CB 0.597 39.017 38.487 -0.113 0.000 1.527 161 N HN 0.804 nan 8.380 nan 0.000 0.507 162 S N -0.883 114.693 115.700 -0.206 0.000 2.546 162 S HA 0.671 5.141 4.470 0.000 0.000 0.272 162 S C -1.221 173.164 174.600 -0.358 0.000 1.140 162 S CA -0.854 57.297 58.200 -0.080 0.000 0.920 162 S CB 1.014 64.188 63.200 -0.043 0.000 1.083 162 S HN 0.082 nan 8.310 nan 0.000 0.476 170 M N -0.095 119.551 119.600 0.078 0.000 2.575 170 M HA 0.760 5.240 4.480 0.000 0.000 0.284 170 M C 0.381 176.753 176.300 0.119 0.000 1.253 170 M CA -0.794 54.540 55.300 0.057 0.000 0.861 170 M CB 2.147 34.740 32.600 -0.012 0.000 1.733 170 M HN 0.817 nan 8.290 nan 0.000 0.462 171 S N 0.279 116.039 115.700 0.100 0.000 2.634 171 S HA 0.480 4.950 4.470 0.000 0.000 0.261 171 S C 1.021 175.716 174.600 0.157 0.000 1.271 171 S CA -0.106 58.187 58.200 0.155 0.000 0.985 171 S CB 0.862 64.155 63.200 0.156 0.000 0.968 171 S HN 1.010 nan 8.310 nan 0.000 0.568 172 G N -0.970 107.958 108.800 0.213 0.000 2.776 172 G HA2 -0.013 3.947 3.960 0.000 0.000 0.209 172 G HA3 -0.013 3.947 3.960 0.000 0.000 0.209 172 G C 0.962 175.926 174.900 0.106 0.000 1.145 172 G CA 0.115 45.316 45.100 0.169 0.000 0.791 172 G HN 0.871 nan 8.290 nan 0.000 0.530 173 H N -0.328 118.830 119.070 0.147 0.000 2.652 173 H HA 0.089 4.645 4.556 0.000 0.000 0.274 173 H C -0.148 175.167 175.328 -0.022 0.000 1.021 173 H CA -0.350 55.709 56.048 0.018 0.000 1.187 173 H CB 0.745 30.471 29.762 -0.061 0.000 1.505 173 H HN 0.245 nan 8.280 nan 0.000 0.530 174 D N 3.134 123.569 120.400 0.058 0.000 2.382 174 D HA -0.013 4.627 4.640 0.000 0.000 0.259 174 D C -1.280 175.010 176.300 -0.017 0.000 1.224 174 D CA -1.571 52.429 54.000 0.001 0.000 0.894 174 D CB 1.800 42.571 40.800 -0.049 0.000 1.127 174 D HN 0.143 nan 8.370 nan 0.000 0.487 175 P HA -0.135 nan 4.420 nan 0.000 0.219 175 P C 0.564 177.880 177.300 0.026 0.000 1.146 175 P CA 0.792 63.915 63.100 0.038 0.000 0.808 175 P CB 0.475 32.200 31.700 0.041 0.000 0.779 176 N N -0.391 118.298 118.700 -0.018 0.000 2.336 176 N HA 0.042 4.782 4.740 0.000 0.000 0.189 176 N C 0.677 176.119 175.510 -0.113 0.000 1.113 176 N CA -0.249 52.781 53.050 -0.034 0.000 0.858 176 N CB -0.178 38.292 38.487 -0.028 0.000 0.970 176 N HN 0.164 nan 8.380 nan 0.000 0.471 177 L N 1.162 122.247 121.223 -0.230 0.000 2.525 177 L HA -0.065 4.275 4.340 0.000 0.000 0.278 177 L C 0.130 176.704 176.870 -0.495 0.000 1.218 177 L CA 0.680 55.165 54.840 -0.591 0.000 0.878 177 L CB -0.490 40.996 42.059 -0.955 0.000 1.127 177 L HN 0.148 nan 8.230 nan 0.000 0.492 178 F N 1.728 121.543 119.950 -0.225 0.000 2.935 178 F HA -0.241 4.286 4.527 0.000 0.000 0.317 178 F C 0.661 176.480 175.800 0.033 0.000 0.699 178 F CA 0.665 58.585 58.000 -0.134 0.000 1.127 178 F CB -2.697 36.143 39.000 -0.266 0.000 1.491 178 F HN 0.246 nan 8.300 nan 0.000 0.337 179 V N 0.693 120.648 119.914 0.068 0.000 2.585 179 V HA 0.424 4.544 4.120 0.000 0.000 0.296 179 V C 1.443 177.311 176.094 -0.376 0.000 1.035 179 V CA 0.323 62.549 62.300 -0.122 0.000 1.084 179 V CB 0.614 32.355 31.823 -0.137 0.000 0.953 179 V HN 0.444 nan 8.190 nan 0.000 0.483 180 G N 3.085 111.557 108.800 -0.547 0.000 2.489 180 G HA2 0.239 4.199 3.960 0.000 0.000 0.271 180 G HA3 0.239 4.199 3.960 0.000 0.000 0.271 180 G C -0.149 174.270 174.900 -0.803 0.000 1.427 180 G CA 0.022 44.683 45.100 -0.732 0.000 1.057 180 G HN 0.739 nan 8.290 nan 0.000 0.532 181 Y N -1.640 118.594 120.300 -0.109 0.000 2.563 181 Y HA 0.354 4.904 4.550 0.000 0.000 0.250 181 Y C 0.795 176.641 175.900 -0.091 0.000 1.126 181 Y CA -0.357 57.691 58.100 -0.087 0.000 1.231 181 Y CB 0.725 39.166 38.460 -0.032 0.000 1.288 181 Y HN 0.096 nan 8.280 nan 0.000 0.537 182 K N 3.449 123.854 120.400 0.009 0.000 2.385 182 K HA 0.219 4.539 4.320 0.000 0.000 0.229 182 K C -2.181 174.360 176.600 -0.099 0.000 1.089 182 K CA -1.537 54.768 56.287 0.030 0.000 1.060 182 K CB 0.677 33.243 32.500 0.111 0.000 1.698 182 K HN -0.022 nan 8.250 nan 0.000 0.469 183 P HA -0.165 nan 4.420 nan 0.000 0.226 183 P C 0.015 177.074 177.300 -0.402 0.000 1.146 183 P CA 1.160 63.950 63.100 -0.515 0.000 0.773 183 P CB 0.129 31.499 31.700 -0.550 0.000 0.772 184 Y N -1.384 118.976 120.300 0.100 0.000 2.500 184 Y HA 0.250 4.800 4.550 0.000 0.000 0.246 184 Y C 1.556 177.553 175.900 0.161 0.000 1.146 184 Y CA -0.384 57.797 58.100 0.136 0.000 1.230 184 Y CB 0.001 38.506 38.460 0.075 0.000 1.214 184 Y HN -0.136 nan 8.280 nan 0.000 0.526 185 S N 0.442 116.325 115.700 0.305 0.000 2.579 185 S HA 0.001 4.471 4.470 0.000 0.000 0.275 185 S C 1.002 175.707 174.600 0.174 0.000 1.345 185 S CA -0.099 58.234 58.200 0.222 0.000 1.031 185 S CB 0.905 64.228 63.200 0.204 0.000 0.892 185 S HN 0.513 nan 8.310 nan 0.000 0.529 186 Q N 1.266 121.126 119.800 0.100 0.000 2.319 186 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 186 Q C -0.239 175.761 176.000 0.001 0.000 0.896 186 Q CA -0.136 55.693 55.803 0.043 0.000 0.942 186 Q CB 0.172 28.943 28.738 0.054 0.000 1.083 186 Q HN 0.527 nan 8.270 nan 0.000 0.510 187 N N 1.735 120.448 118.700 0.021 0.000 2.414 187 N HA 0.075 4.815 4.740 0.000 0.000 0.256 187 N C -1.831 173.676 175.510 -0.005 0.000 1.029 187 N CA -2.030 51.030 53.050 0.017 0.000 0.948 187 N CB 1.358 39.865 38.487 0.034 0.000 1.102 187 N HN -0.092 nan 8.380 nan 0.000 0.496 188 P HA -0.176 nan 4.420 nan 0.000 0.218 188 P C 1.110 178.541 177.300 0.219 0.000 1.148 188 P CA 0.893 64.015 63.100 0.038 0.000 0.822 188 P CB 0.557 32.322 31.700 0.108 0.000 0.784 189 R N 0.958 121.499 120.500 0.068 0.000 2.096 189 R HA -0.117 4.223 4.340 0.000 0.000 0.235 189 R C 1.768 178.077 176.300 0.015 0.000 1.127 189 R CA 1.670 57.667 56.100 -0.172 0.000 0.968 189 R CB -1.405 28.707 30.300 -0.313 0.000 0.861 189 R HN 0.056 nan 8.270 nan 0.000 0.440 190 D N -0.935 119.517 120.400 0.086 0.000 2.350 190 D HA -0.140 4.500 4.640 0.000 0.000 0.216 190 D C 0.653 177.050 176.300 0.162 0.000 0.968 190 D CA 0.742 54.816 54.000 0.123 0.000 0.894 190 D CB -0.020 40.863 40.800 0.138 0.000 0.909 190 D HN 0.285 nan 8.370 nan 0.000 0.520 191 Y N -0.630 119.601 120.300 -0.115 0.000 2.529 191 Y HA 0.108 4.658 4.550 0.000 0.000 0.290 191 Y C 0.141 175.478 175.900 -0.938 0.000 1.177 191 Y CA 0.042 57.857 58.100 -0.474 0.000 1.305 191 Y CB -0.137 38.006 38.460 -0.528 0.000 1.047 191 Y HN -0.213 nan 8.280 nan 0.000 0.522 192 F N -2.067 117.935 119.950 0.087 0.000 2.588 192 F HA 0.440 4.967 4.527 0.000 0.000 0.314 192 F C -0.064 175.706 175.800 -0.051 0.000 1.069 192 F CA -2.394 55.620 58.000 0.024 0.000 0.931 192 F CB 0.661 39.778 39.000 0.195 0.000 1.260 192 F HN -0.388 nan 8.300 nan 0.000 0.465 193 V N 0.852 120.814 119.914 0.081 0.000 2.953 193 V HA 0.156 4.276 4.120 0.000 0.000 0.304 193 V C -2.279 173.891 176.094 0.126 0.000 1.138 193 V CA -1.183 61.168 62.300 0.084 0.000 1.266 193 V CB -0.452 31.455 31.823 0.140 0.000 0.923 193 V HN 0.578 nan 8.190 nan 0.000 0.505 194 P HA 0.219 nan 4.420 nan 0.000 0.274 194 P C 0.073 177.409 177.300 0.060 0.000 1.231 194 P CA -0.167 62.977 63.100 0.073 0.000 0.790 194 P CB 0.877 32.627 31.700 0.083 0.000 0.951 195 D N 1.607 122.011 120.400 0.007 0.000 2.133 195 D HA -0.229 4.411 4.640 0.000 0.000 0.192 195 D C 1.454 177.739 176.300 -0.024 0.000 1.001 195 D CA 2.012 55.995 54.000 -0.030 0.000 0.844 195 D CB -0.990 39.715 40.800 -0.158 0.000 0.944 195 D HN 0.592 nan 8.370 nan 0.000 0.447 196 N N 0.432 119.119 118.700 -0.022 0.000 2.588 196 N HA -0.159 4.581 4.740 0.000 0.000 0.190 196 N C 0.967 176.530 175.510 0.088 0.000 1.094 196 N CA 0.911 53.969 53.050 0.014 0.000 0.921 196 N CB -0.259 38.236 38.487 0.013 0.000 0.959 196 N HN 0.279 nan 8.380 nan 0.000 0.448 197 E N -0.711 119.562 120.200 0.122 0.000 2.498 197 E HA 0.248 4.598 4.350 0.000 0.000 0.203 197 E C -0.315 176.416 176.600 0.219 0.000 1.013 197 E CA -0.220 56.282 56.400 0.171 0.000 0.927 197 E CB 0.443 30.258 29.700 0.191 0.000 1.012 197 E HN 0.349 nan 8.360 nan 0.000 0.482 198 L N 2.483 123.841 121.223 0.224 0.000 2.334 198 L HA 0.422 4.762 4.340 0.000 0.000 0.275 198 L C -2.183 174.886 176.870 0.332 0.000 1.036 198 L CA -2.285 52.705 54.840 0.250 0.000 0.807 198 L CB 1.048 43.199 42.059 0.154 0.000 1.231 198 L HN -0.150 nan 8.230 nan 0.000 0.438 199 P HA 0.200 nan 4.420 nan 0.000 0.276 199 P C -2.443 174.775 177.300 -0.137 0.000 1.244 199 P CA -1.683 61.517 63.100 0.166 0.000 0.801 199 P CB 0.666 32.519 31.700 0.255 0.000 1.006 200 P HA -0.105 nan 4.420 nan 0.000 0.217 200 P C 1.588 178.672 177.300 -0.359 0.000 1.148 200 P CA 1.442 64.235 63.100 -0.512 0.000 0.828 200 P CB -0.133 31.492 31.700 -0.125 0.000 0.783 201 L N -1.929 119.166 121.223 -0.213 0.000 2.456 201 L HA -0.071 4.269 4.340 0.000 0.000 0.224 201 L C 1.858 178.732 176.870 0.008 0.000 1.148 201 L CA 0.953 55.663 54.840 -0.217 0.000 0.825 201 L CB -0.461 41.209 42.059 -0.649 0.000 0.937 201 L HN -0.027 nan 8.230 nan 0.000 0.450 202 V N -0.927 118.981 119.914 -0.011 0.000 2.627 202 V HA -0.135 3.985 4.120 0.000 0.000 0.239 202 V C 2.286 178.403 176.094 0.038 0.000 1.077 202 V CA 0.979 63.315 62.300 0.060 0.000 1.103 202 V CB -0.440 31.342 31.823 -0.068 0.000 0.802 202 V HN 0.536 nan 8.190 nan 0.000 0.482 203 H N -1.305 117.807 119.070 0.070 0.000 2.535 203 H HA 0.103 4.659 4.556 0.000 0.000 0.273 203 H C 2.094 177.498 175.328 0.127 0.000 0.983 203 H CA 1.413 57.513 56.048 0.087 0.000 1.238 203 H CB 0.625 30.430 29.762 0.072 0.000 1.412 203 H HN 0.407 nan 8.280 nan 0.000 0.562 204 S N -0.599 115.155 115.700 0.090 0.000 3.334 204 S HA 0.539 5.009 4.470 0.000 0.000 0.224 204 S C 0.755 175.519 174.600 0.274 0.000 0.959 204 S CA 0.509 58.865 58.200 0.261 0.000 0.815 204 S CB 0.861 64.222 63.200 0.270 0.000 0.861 204 S HN 0.827 nan 8.310 nan 0.000 0.596 205 G N 0.483 109.367 108.800 0.139 0.000 2.345 205 G HA2 0.332 4.292 3.960 0.000 0.000 0.285 205 G HA3 0.332 4.292 3.960 0.000 0.000 0.285 205 G C -2.126 172.601 174.900 -0.288 0.000 1.297 205 G CA -0.481 44.550 45.100 -0.115 0.000 0.875 205 G HN 0.452 nan 8.290 nan 0.000 0.506 206 F N 1.408 120.801 119.950 -0.929 0.000 2.495 206 F HA 0.684 5.211 4.527 0.000 0.000 0.327 206 F C -0.477 175.039 175.800 -0.473 0.000 1.103 206 F CA -1.804 55.666 58.000 -0.882 0.000 0.949 206 F CB 2.029 40.063 39.000 -1.609 0.000 1.142 206 F HN 0.246 nan 8.300 nan 0.000 0.457 207 N N 7.475 125.712 118.700 -0.772 0.000 2.936 207 N HA 0.222 4.962 4.740 0.000 0.000 0.243 207 N C -2.787 172.072 175.510 -1.084 0.000 1.149 207 N CA -1.181 51.545 53.050 -0.540 0.000 0.914 207 N CB 0.996 39.380 38.487 -0.171 0.000 1.179 207 N HN 0.330 nan 8.380 nan 0.000 0.502 208 P HA 0.017 nan 4.420 nan 0.000 0.269 208 P C -0.317 176.687 177.300 -0.494 0.000 1.209 208 P CA 0.013 62.516 63.100 -0.996 0.000 0.776 208 P CB 1.086 32.431 31.700 -0.592 0.000 0.876 209 S N 2.417 117.774 115.700 -0.571 0.000 2.423 209 S HA 0.584 5.054 4.470 0.000 0.000 0.213 209 S C -1.495 172.730 174.600 -0.626 0.000 1.131 209 S CA -0.530 57.465 58.200 -0.342 0.000 1.155 209 S CB -0.700 62.397 63.200 -0.172 0.000 1.202 209 S HN 0.220 nan 8.310 nan 0.000 0.441 210 F N 2.915 122.700 119.950 -0.275 0.000 2.588 210 F HA 0.696 5.223 4.527 0.000 0.000 0.314 210 F C 0.038 175.714 175.800 -0.206 0.000 1.069 210 F CA -0.882 56.878 58.000 -0.400 0.000 0.931 210 F CB 1.666 40.133 39.000 -0.889 0.000 1.260 210 F HN 0.268 nan 8.300 nan 0.000 0.465 211 I N 1.556 122.175 120.570 0.083 0.000 2.730 211 I HA 0.786 4.956 4.170 0.000 0.000 0.298 211 I C -1.019 175.271 176.117 0.289 0.000 1.089 211 I CA -0.869 60.501 61.300 0.117 0.000 1.041 211 I CB 2.199 40.226 38.000 0.044 0.000 1.235 211 I HN 0.693 nan 8.210 nan 0.000 0.423 212 A N 3.182 126.109 122.820 0.178 0.000 2.455 212 A HA 0.803 5.123 4.320 0.000 0.000 0.300 212 A C -0.909 176.679 177.584 0.007 0.000 1.040 212 A CA -0.467 51.683 52.037 0.187 0.000 0.697 212 A CB 1.708 20.829 19.000 0.202 0.000 1.265 212 A HN 0.568 nan 8.150 nan 0.000 0.407 213 T N 2.002 116.528 114.554 -0.047 0.000 2.792 213 T HA 0.631 4.981 4.350 0.000 0.000 0.280 213 T C -0.040 174.595 174.700 -0.108 0.000 0.990 213 T CA -0.354 61.640 62.100 -0.176 0.000 0.960 213 T CB 1.114 69.690 68.868 -0.486 0.000 0.939 213 T HN 1.524 nan 8.240 nan 0.000 0.439 214 V N 0.699 120.595 119.914 -0.030 0.000 2.960 214 V HA 0.999 5.119 4.120 0.000 0.000 0.315 214 V C -0.123 176.057 176.094 0.143 0.000 1.087 214 V CA -1.008 61.349 62.300 0.095 0.000 0.982 214 V CB 1.906 33.866 31.823 0.229 0.000 1.039 214 V HN 0.943 nan 8.190 nan 0.000 0.437 215 S N 1.324 117.104 115.700 0.134 0.000 2.689 215 S HA 0.718 5.188 4.470 0.000 0.000 0.306 215 S C -0.801 173.781 174.600 -0.030 0.000 1.104 215 S CA -0.512 57.734 58.200 0.076 0.000 0.973 215 S CB 1.776 65.039 63.200 0.105 0.000 1.121 215 S HN 1.514 nan 8.310 nan 0.000 0.523 216 H N -0.140 118.700 119.070 -0.384 0.000 3.083 216 H HA 0.422 4.978 4.556 0.000 0.000 0.339 216 H C -0.691 174.366 175.328 -0.452 0.000 1.020 216 H CA 0.257 55.961 56.048 -0.574 0.000 1.360 216 H CB 1.284 30.175 29.762 -1.453 0.000 1.811 216 H HN 1.025 nan 8.280 nan 0.000 0.493 217 E N 5.100 124.876 120.200 -0.708 0.000 2.383 217 E HA 0.096 4.446 4.350 0.000 0.000 0.257 217 E C -0.081 176.187 176.600 -0.554 0.000 1.079 217 E CA -0.314 55.784 56.400 -0.504 0.000 0.934 217 E CB -0.150 29.330 29.700 -0.366 0.000 0.978 217 E HN 0.577 nan 8.360 nan 0.000 0.462 218 K N 0.853 121.098 120.400 -0.259 0.000 2.527 218 K HA 0.287 4.607 4.320 0.000 0.000 0.278 218 K C 1.396 177.952 176.600 -0.073 0.000 0.981 218 K CA 0.953 57.185 56.287 -0.092 0.000 1.009 218 K CB 0.570 33.039 32.500 -0.051 0.000 0.895 218 K HN 1.080 nan 8.250 nan 0.000 0.493 219 G N 1.150 109.962 108.800 0.019 0.000 2.155 219 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 219 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 219 G C 0.767 175.662 174.900 -0.008 0.000 0.983 219 G CA 0.864 45.974 45.100 0.015 0.000 0.676 219 G HN 0.679 nan 8.290 nan 0.000 0.528 220 S N -1.062 114.605 115.700 -0.056 0.000 2.503 220 S HA 0.565 5.035 4.470 0.000 0.000 0.217 220 S C 1.141 175.760 174.600 0.032 0.000 0.999 220 S CA 0.900 59.053 58.200 -0.078 0.000 0.914 220 S CB 0.998 64.058 63.200 -0.235 0.000 0.782 220 S HN 2.150 nan 8.310 nan 0.000 0.520 221 G N 0.041 108.935 108.800 0.157 0.000 2.384 221 G HA2 0.396 4.356 3.960 0.000 0.000 0.300 221 G HA3 0.396 4.356 3.960 0.000 0.000 0.300 221 G C -1.339 173.757 174.900 0.327 0.000 1.582 221 G CA -0.607 44.624 45.100 0.218 0.000 0.875 221 G HN 0.006 nan 8.290 nan 0.000 0.628 222 D N -0.372 120.171 120.400 0.238 0.000 2.350 222 D HA 0.224 4.864 4.640 0.000 0.000 0.213 222 D C 1.408 177.866 176.300 0.263 0.000 1.031 222 D CA 1.454 55.600 54.000 0.245 0.000 0.861 222 D CB 0.721 41.589 40.800 0.114 0.000 0.926 222 D HN 0.658 nan 8.370 nan 0.000 0.520 223 T N -3.250 111.451 114.554 0.246 0.000 2.896 223 T HA 0.775 5.125 4.350 0.000 0.000 0.297 223 T C -0.441 174.368 174.700 0.183 0.000 1.108 223 T CA -0.823 61.344 62.100 0.111 0.000 1.004 223 T CB 2.278 71.158 68.868 0.020 0.000 1.159 223 T HN -0.247 nan 8.240 nan 0.000 0.499 224 S N 0.477 116.200 115.700 0.039 0.000 2.536 224 S HA 0.458 4.928 4.470 0.000 0.000 0.271 224 S C -1.324 173.111 174.600 -0.275 0.000 1.134 224 S CA -0.969 57.199 58.200 -0.052 0.000 0.897 224 S CB 1.785 65.032 63.200 0.079 0.000 1.094 224 S HN 0.796 nan 8.310 nan 0.000 0.473 225 E N 1.354 121.363 120.200 -0.318 0.000 2.175 225 E HA 0.449 4.799 4.350 0.000 0.000 0.278 225 E C -1.442 174.938 176.600 -0.366 0.000 0.969 225 E CA -0.334 55.932 56.400 -0.223 0.000 0.796 225 E CB 1.115 30.757 29.700 -0.095 0.000 1.104 225 E HN 0.363 nan 8.360 nan 0.000 0.395 226 F N 1.569 121.596 119.950 0.129 0.000 2.449 226 F HA 0.247 4.774 4.527 0.000 0.000 0.342 226 F C 0.402 176.321 175.800 0.198 0.000 1.127 226 F CA -0.733 57.363 58.000 0.159 0.000 0.975 226 F CB 1.542 40.648 39.000 0.177 0.000 1.146 226 F HN 0.276 nan 8.300 nan 0.000 0.444 227 E N 4.521 124.901 120.200 0.300 0.000 2.109 227 E HA 0.470 4.820 4.350 0.000 0.000 0.278 227 E C -0.698 176.023 176.600 0.202 0.000 0.954 227 E CA -0.344 56.177 56.400 0.202 0.000 0.779 227 E CB 1.661 31.419 29.700 0.096 0.000 1.093 227 E HN 0.478 nan 8.360 nan 0.000 0.401 228 I N 2.402 123.096 120.570 0.206 0.000 2.412 228 I HA 0.261 4.431 4.170 0.000 0.000 0.296 228 I C -0.134 176.021 176.117 0.064 0.000 0.987 228 I CA -0.464 60.928 61.300 0.154 0.000 1.180 228 I CB 1.972 40.059 38.000 0.145 0.000 1.340 228 I HN 0.348 nan 8.210 nan 0.000 0.455 229 T N 5.085 119.720 114.554 0.134 0.000 2.812 229 T HA 0.519 4.869 4.350 0.000 0.000 0.282 229 T C -1.121 173.790 174.700 0.351 0.000 0.990 229 T CA -0.459 61.708 62.100 0.111 0.000 0.960 229 T CB 0.789 69.679 68.868 0.037 0.000 0.948 229 T HN 0.131 nan 8.240 nan 0.000 0.438 230 Y N 1.289 121.561 120.300 -0.047 0.000 2.376 230 Y HA 0.777 5.327 4.550 0.000 0.000 0.340 230 Y C 0.616 176.515 175.900 -0.001 0.000 0.965 230 Y CA -0.859 57.249 58.100 0.013 0.000 1.078 230 Y CB 2.167 40.668 38.460 0.069 0.000 1.193 230 Y HN 0.961 nan 8.280 nan 0.000 0.452 231 G N 2.521 111.408 108.800 0.145 0.000 2.494 231 G HA2 0.720 4.680 3.960 0.000 0.000 0.308 231 G HA3 0.720 4.680 3.960 0.000 0.000 0.308 231 G C -1.604 173.310 174.900 0.023 0.000 1.263 231 G CA -1.146 43.989 45.100 0.058 0.000 0.840 231 G HN 0.433 nan 8.290 nan 0.000 0.479 232 R N -0.775 119.695 120.500 -0.050 0.000 2.710 232 R HA 0.540 4.880 4.340 0.000 0.000 0.270 232 R C -1.787 174.449 176.300 -0.106 0.000 1.021 232 R CA -1.058 54.941 56.100 -0.169 0.000 0.889 232 R CB 1.717 31.853 30.300 -0.274 0.000 1.243 232 R HN 0.363 nan 8.270 nan 0.000 0.464 233 N N 1.418 120.042 118.700 -0.127 0.000 2.407 233 N HA 0.381 5.121 4.740 0.000 0.000 0.277 233 N C -0.939 174.498 175.510 -0.122 0.000 0.995 233 N CA -0.499 52.504 53.050 -0.078 0.000 0.903 233 N CB 1.397 39.854 38.487 -0.050 0.000 1.218 233 N HN 0.344 nan 8.380 nan 0.000 0.487 234 M N 0.890 120.439 119.600 -0.084 0.000 2.363 234 M HA 0.404 4.884 4.480 0.000 0.000 0.343 234 M C -0.316 175.862 176.300 -0.203 0.000 1.165 234 M CA -0.569 54.638 55.300 -0.156 0.000 1.046 234 M CB 1.106 33.648 32.600 -0.097 0.000 1.648 234 M HN 0.284 nan 8.290 nan 0.000 0.452 235 D N 0.909 121.001 120.400 -0.514 0.000 2.299 235 D HA 0.673 5.313 4.640 0.000 0.000 0.243 235 D C -1.040 175.008 176.300 -0.419 0.000 0.982 235 D CA -0.219 53.461 54.000 -0.535 0.000 0.924 235 D CB 2.154 42.446 40.800 -0.848 0.000 1.238 235 D HN 0.239 nan 8.370 nan 0.000 0.484 236 V N 1.306 121.115 119.914 -0.176 0.000 2.448 236 V HA 0.463 4.583 4.120 0.000 0.000 0.295 236 V C -0.186 175.863 176.094 -0.074 0.000 1.025 236 V CA -0.537 61.695 62.300 -0.113 0.000 0.859 236 V CB 1.983 33.752 31.823 -0.090 0.000 0.988 236 V HN 0.538 nan 8.190 nan 0.000 0.431 237 T N 3.947 118.519 114.554 0.030 0.000 2.770 237 T HA 0.472 4.822 4.350 0.000 0.000 0.283 237 T C -0.586 174.193 174.700 0.130 0.000 0.988 237 T CA -0.301 61.896 62.100 0.162 0.000 0.957 237 T CB 0.253 69.359 68.868 0.398 0.000 0.930 237 T HN 0.692 nan 8.240 nan 0.000 0.443 238 H N 1.310 120.540 119.070 0.267 0.000 2.517 238 H HA 0.598 5.154 4.556 0.000 0.000 0.317 238 H C 0.034 175.500 175.328 0.230 0.000 1.080 238 H CA -0.620 55.578 56.048 0.250 0.000 1.301 238 H CB 0.981 30.820 29.762 0.128 0.000 1.425 238 H HN 0.729 nan 8.280 nan 0.000 0.471 239 A N 3.503 126.551 122.820 0.380 0.000 2.271 239 A HA 0.456 4.776 4.320 0.000 0.000 0.317 239 A C -0.269 177.373 177.584 0.096 0.000 1.245 239 A CA -0.607 51.488 52.037 0.097 0.000 0.857 239 A CB 0.533 19.385 19.000 -0.247 0.000 1.175 239 A HN 0.687 nan 8.150 nan 0.000 0.512 240 T N 2.426 116.960 114.554 -0.034 0.000 2.807 240 T HA 0.373 4.723 4.350 0.000 0.000 0.279 240 T C 0.211 174.820 174.700 -0.151 0.000 0.993 240 T CA -0.510 61.549 62.100 -0.068 0.000 0.970 240 T CB 0.939 69.754 68.868 -0.088 0.000 0.950 240 T HN 0.713 nan 8.240 nan 0.000 0.441 241 R N 3.001 123.448 120.500 -0.089 0.000 2.449 241 R HA 0.201 4.541 4.340 0.000 0.000 0.296 241 R C -0.528 175.602 176.300 -0.284 0.000 1.047 241 R CA -0.219 55.733 56.100 -0.246 0.000 1.018 241 R CB 0.343 30.533 30.300 -0.184 0.000 0.962 241 R HN 0.385 nan 8.270 nan 0.000 0.428 242 R N 2.759 122.924 120.500 -0.558 0.000 2.514 242 R HA 0.335 4.676 4.340 0.000 0.000 0.301 242 R C -0.892 175.089 176.300 -0.531 0.000 0.962 242 R CA -0.686 55.043 56.100 -0.619 0.000 0.882 242 R CB 2.202 31.844 30.300 -1.096 0.000 1.143 242 R HN 0.586 nan 8.270 nan 0.000 0.452 243 T N 1.229 115.614 114.554 -0.282 0.000 2.864 243 T HA 0.131 4.481 4.350 0.000 0.000 0.299 243 T C 1.279 175.918 174.700 -0.102 0.000 1.011 243 T CA -0.489 61.510 62.100 -0.167 0.000 0.975 243 T CB 1.471 70.265 68.868 -0.123 0.000 0.962 243 T HN 0.648 nan 8.240 nan 0.000 0.448 244 T N -0.474 114.050 114.554 -0.049 0.000 2.857 244 T HA -0.044 4.306 4.350 0.000 0.000 0.266 244 T C 0.668 175.408 174.700 0.067 0.000 1.048 244 T CA 0.740 62.865 62.100 0.041 0.000 1.139 244 T CB -0.299 68.639 68.868 0.117 0.000 0.874 244 T HN 0.851 nan 8.240 nan 0.000 0.455 245 H N -2.112 116.930 119.070 -0.047 0.000 3.121 245 H HA 0.180 4.736 4.556 0.000 0.000 0.337 245 H C -1.498 173.806 175.328 -0.041 0.000 1.198 245 H CA -1.533 54.446 56.048 -0.115 0.000 1.274 245 H CB -0.498 29.239 29.762 -0.041 0.000 1.954 245 H HN 0.191 nan 8.280 nan 0.000 0.531 246 Y N 1.611 121.984 120.300 0.123 0.000 2.822 246 Y HA -0.078 4.472 4.550 0.000 0.000 0.389 246 Y C 1.827 177.758 175.900 0.052 0.000 1.228 246 Y CA 2.201 60.344 58.100 0.073 0.000 1.621 246 Y CB -0.268 38.234 38.460 0.070 0.000 1.100 246 Y HN 1.127 nan 8.280 nan 0.000 0.527 247 G N 2.320 111.231 108.800 0.186 0.000 2.217 247 G HA2 -0.351 3.609 3.960 0.000 0.000 0.246 247 G HA3 -0.351 3.609 3.960 0.000 0.000 0.246 247 G C -0.171 174.767 174.900 0.063 0.000 0.990 247 G CA 0.059 45.213 45.100 0.089 0.000 0.627 247 G HN 0.658 nan 8.290 nan 0.000 0.522 248 N N 0.660 119.336 118.700 -0.041 0.000 2.564 248 N HA 0.642 5.382 4.740 0.000 0.000 0.248 248 N C -0.511 174.967 175.510 -0.053 0.000 0.986 248 N CA 0.177 53.151 53.050 -0.127 0.000 0.921 248 N CB 1.269 39.438 38.487 -0.530 0.000 1.136 248 N HN 0.188 nan 8.380 nan 0.000 0.509 249 S N 1.630 117.374 115.700 0.074 0.000 2.667 249 S HA 0.713 5.184 4.470 0.000 0.000 0.292 249 S C -1.521 173.113 174.600 0.057 0.000 1.126 249 S CA -0.570 57.625 58.200 -0.009 0.000 0.881 249 S CB 1.068 64.169 63.200 -0.165 0.000 1.132 249 S HN 0.532 nan 8.310 nan 0.000 0.492 250 Y N -1.338 118.866 120.300 -0.161 0.000 2.705 250 Y HA 0.760 5.310 4.550 0.000 0.000 0.332 250 Y C -2.046 173.715 175.900 -0.233 0.000 1.221 250 Y CA -1.465 56.535 58.100 -0.166 0.000 1.059 250 Y CB 0.475 38.873 38.460 -0.103 0.000 1.298 250 Y HN 0.473 nan 8.280 nan 0.000 0.459 251 L N 2.083 123.222 121.223 -0.141 0.000 2.309 251 L HA 0.552 4.892 4.340 0.000 0.000 0.282 251 L C -0.475 176.336 176.870 -0.097 0.000 1.036 251 L CA -0.606 54.052 54.840 -0.302 0.000 0.806 251 L CB 1.850 43.617 42.059 -0.487 0.000 1.220 251 L HN 0.799 nan 8.230 nan 0.000 0.429 252 E N 1.506 121.622 120.200 -0.139 0.000 2.210 252 E HA 0.561 4.911 4.350 0.000 0.000 0.266 252 E C -0.636 175.954 176.600 -0.016 0.000 0.883 252 E CA -0.670 55.721 56.400 -0.015 0.000 0.761 252 E CB 1.949 31.650 29.700 0.002 0.000 1.156 252 E HN 0.677 nan 8.360 nan 0.000 0.412 253 G N 1.608 110.423 108.800 0.024 0.000 2.412 253 G HA2 0.498 4.458 3.960 0.000 0.000 0.318 253 G HA3 0.498 4.458 3.960 0.000 0.000 0.318 253 G C -0.835 174.118 174.900 0.088 0.000 1.146 253 G CA -0.399 44.747 45.100 0.076 0.000 0.882 253 G HN 0.499 nan 8.290 nan 0.000 0.501 254 S N 0.147 115.927 115.700 0.132 0.000 2.569 254 S HA 0.791 5.261 4.470 0.000 0.000 0.280 254 S C -0.731 173.961 174.600 0.153 0.000 1.111 254 S CA -1.041 57.232 58.200 0.122 0.000 0.887 254 S CB 2.714 65.983 63.200 0.114 0.000 1.095 254 S HN 0.785 nan 8.310 nan 0.000 0.476 255 R N 0.686 121.258 120.500 0.120 0.000 2.740 255 R HA 0.704 5.044 4.340 0.000 0.000 0.282 255 R C -1.449 174.902 176.300 0.085 0.000 0.969 255 R CA -0.741 55.424 56.100 0.108 0.000 0.918 255 R CB 1.240 31.604 30.300 0.107 0.000 1.175 255 R HN 0.839 nan 8.270 nan 0.000 0.464 256 I N 4.012 124.609 120.570 0.045 0.000 2.460 256 I HA 0.204 4.374 4.170 0.000 0.000 0.277 256 I C -0.550 175.553 176.117 -0.023 0.000 1.057 256 I CA -0.805 60.509 61.300 0.023 0.000 1.179 256 I CB 0.707 38.715 38.000 0.014 0.000 1.329 256 I HN 0.647 nan 8.210 nan 0.000 0.478 257 H N 6.852 125.841 119.070 -0.136 0.000 2.732 257 H HA 0.163 4.719 4.556 0.000 0.000 0.351 257 H C 0.506 175.688 175.328 -0.243 0.000 1.090 257 H CA 0.574 56.474 56.048 -0.246 0.000 1.431 257 H CB 0.553 30.179 29.762 -0.227 0.000 1.447 257 H HN 0.462 nan 8.280 nan 0.000 0.582 258 N N 2.136 120.384 118.700 -0.752 0.000 2.738 258 N HA -0.200 4.540 4.740 0.000 0.000 0.249 258 N C 0.582 175.904 175.510 -0.313 0.000 1.047 258 N CA 0.814 53.546 53.050 -0.530 0.000 0.707 258 N CB -1.294 36.907 38.487 -0.477 0.000 0.937 258 N HN 0.734 nan 8.380 nan 0.000 0.545 259 A N -0.873 121.788 122.820 -0.265 0.000 1.873 259 A HA 0.081 4.401 4.320 0.000 0.000 0.215 259 A C 0.504 177.742 177.584 -0.576 0.000 1.186 259 A CA 1.107 52.940 52.037 -0.340 0.000 0.616 259 A CB 0.024 18.930 19.000 -0.157 0.000 0.823 259 A HN 0.220 nan 8.150 nan 0.000 0.442 260 F N -0.358 119.508 119.950 -0.141 0.000 2.532 260 F HA 0.486 5.013 4.527 0.000 0.000 0.365 260 F C -0.442 175.294 175.800 -0.106 0.000 1.112 260 F CA -0.828 57.116 58.000 -0.094 0.000 1.082 260 F CB 1.584 40.543 39.000 -0.068 0.000 1.319 260 F HN -0.161 nan 8.300 nan 0.000 0.457 261 V N 3.374 123.291 119.914 0.006 0.000 2.539 261 V HA 0.325 4.445 4.120 0.000 0.000 0.292 261 V C 0.197 176.291 176.094 0.000 0.000 1.045 261 V CA -1.008 61.275 62.300 -0.028 0.000 0.945 261 V CB 1.383 33.157 31.823 -0.080 0.000 0.993 261 V HN 0.813 nan 8.190 nan 0.000 0.464 262 N N 2.719 121.407 118.700 -0.019 0.000 2.756 262 N HA -0.140 4.600 4.740 0.000 0.000 0.248 262 N C -0.094 175.389 175.510 -0.045 0.000 1.062 262 N CA 0.331 53.358 53.050 -0.039 0.000 0.696 262 N CB -0.522 37.938 38.487 -0.044 0.000 0.946 262 N HN 0.588 nan 8.380 nan 0.000 0.548 263 R N 1.295 121.795 120.500 0.000 0.000 2.893 263 R HA 0.209 4.549 4.340 0.000 0.000 0.243 263 R C 0.153 176.339 176.300 -0.190 0.000 1.481 263 R CA -0.085 56.057 56.100 0.069 0.000 1.250 263 R CB -0.440 29.985 30.300 0.209 0.000 1.213 263 R HN 0.226 nan 8.270 nan 0.000 0.609 264 N N 1.363 119.720 118.700 -0.570 0.000 2.319 264 N HA 0.169 4.909 4.740 0.000 0.000 0.305 264 N C -0.978 173.878 175.510 -1.091 0.000 1.103 264 N CA -0.564 52.134 53.050 -0.587 0.000 0.815 264 N CB 1.928 40.245 38.487 -0.285 0.000 1.288 264 N HN 0.406 nan 8.380 nan 0.000 0.493 265 Y N 0.709 120.547 120.300 -0.770 0.000 2.385 265 Y HA 0.297 4.847 4.550 0.000 0.000 0.341 265 Y C -0.638 175.095 175.900 -0.278 0.000 0.965 265 Y CA -0.413 57.293 58.100 -0.657 0.000 1.180 265 Y CB 0.752 39.068 38.460 -0.240 0.000 1.139 265 Y HN 0.291 nan 8.280 nan 0.000 0.502 266 T N 6.420 120.785 114.554 -0.316 0.000 2.770 266 T HA 0.443 4.793 4.350 0.000 0.000 0.283 266 T C -0.753 173.749 174.700 -0.330 0.000 0.988 266 T CA -0.531 61.401 62.100 -0.280 0.000 0.957 266 T CB 1.200 69.990 68.868 -0.130 0.000 0.930 266 T HN 0.387 nan 8.240 nan 0.000 0.443 267 V N 2.542 122.239 119.914 -0.361 0.000 2.581 267 V HA 0.823 4.943 4.120 0.000 0.000 0.303 267 V C 0.300 176.259 176.094 -0.225 0.000 1.041 267 V CA -1.109 60.975 62.300 -0.359 0.000 0.907 267 V CB 1.488 32.976 31.823 -0.558 0.000 0.994 267 V HN 0.958 nan 8.190 nan 0.000 0.442 268 K N 3.288 123.532 120.400 -0.260 0.000 2.293 268 K HA 0.703 5.023 4.320 0.000 0.000 0.267 268 K C -1.254 175.227 176.600 -0.198 0.000 1.010 268 K CA -0.459 55.762 56.287 -0.109 0.000 0.875 268 K CB 0.857 33.319 32.500 -0.064 0.000 1.106 268 K HN 0.632 nan 8.250 nan 0.000 0.450 269 Y N 0.488 120.839 120.300 0.086 0.000 2.352 269 Y HA 0.373 4.923 4.550 0.000 0.000 0.339 269 Y C 0.510 176.427 175.900 0.029 0.000 0.992 269 Y CA -0.978 57.160 58.100 0.065 0.000 1.100 269 Y CB 2.167 40.715 38.460 0.146 0.000 1.192 269 Y HN 0.761 nan 8.280 nan 0.000 0.458 270 E N 3.632 123.882 120.200 0.084 0.000 2.133 270 E HA 0.557 4.907 4.350 0.000 0.000 0.274 270 E C -1.343 175.217 176.600 -0.068 0.000 0.930 270 E CA -0.894 55.504 56.400 -0.002 0.000 0.770 270 E CB 1.096 30.777 29.700 -0.032 0.000 1.104 270 E HN 0.560 nan 8.360 nan 0.000 0.403 271 V N 1.949 121.794 119.914 -0.115 0.000 2.630 271 V HA 0.531 4.651 4.120 0.000 0.000 0.305 271 V C -0.592 175.311 176.094 -0.319 0.000 1.046 271 V CA -0.904 61.263 62.300 -0.221 0.000 0.934 271 V CB 1.634 33.294 31.823 -0.270 0.000 1.003 271 V HN 0.777 nan 8.190 nan 0.000 0.451 272 N N 2.625 121.162 118.700 -0.272 0.000 2.476 272 N HA 0.373 5.113 4.740 0.000 0.000 0.257 272 N C 0.025 175.395 175.510 -0.235 0.000 0.970 272 N CA -0.741 52.173 53.050 -0.226 0.000 0.938 272 N CB 1.033 39.433 38.487 -0.145 0.000 1.144 272 N HN 0.874 nan 8.380 nan 0.000 0.500 273 W N 2.796 124.085 121.300 -0.018 0.000 2.392 273 W HA -0.085 4.575 4.660 0.000 0.000 0.279 273 W C 2.370 178.859 176.519 -0.050 0.000 1.225 273 W CA 0.842 58.194 57.345 0.011 0.000 1.233 273 W CB 0.025 29.385 29.460 -0.166 0.000 1.122 273 W HN 0.576 nan 8.180 nan 0.000 0.561 274 K N 0.026 120.447 120.400 0.035 0.000 2.121 274 K HA -0.011 4.309 4.320 0.000 0.000 0.203 274 K C 1.767 178.114 176.600 -0.423 0.000 1.041 274 K CA 1.668 57.873 56.287 -0.137 0.000 0.969 274 K CB -1.582 30.887 32.500 -0.052 0.000 0.799 274 K HN 0.242 nan 8.250 nan 0.000 0.456 275 T N -2.851 111.511 114.554 -0.320 0.000 3.043 275 T HA -0.004 4.346 4.350 0.000 0.000 0.263 275 T C 0.723 175.192 174.700 -0.385 0.000 1.094 275 T CA 1.371 63.271 62.100 -0.333 0.000 1.127 275 T CB -0.506 68.254 68.868 -0.179 0.000 0.905 275 T HN 0.749 nan 8.240 nan 0.000 0.490 276 H N 0.437 119.248 119.070 -0.432 0.000 3.022 276 H HA -0.108 4.448 4.556 0.000 0.000 0.258 276 H C 0.027 175.083 175.328 -0.454 0.000 1.212 276 H CA 0.435 56.020 56.048 -0.772 0.000 1.126 276 H CB -1.578 27.723 29.762 -0.769 0.000 1.267 276 H HN 0.653 nan 8.280 nan 0.000 0.345 277 E N 1.434 121.525 120.200 -0.180 0.000 2.301 277 E HA 0.320 4.670 4.350 0.000 0.000 0.275 277 E C -0.173 176.356 176.600 -0.118 0.000 1.030 277 E CA -0.624 55.708 56.400 -0.113 0.000 0.852 277 E CB 0.731 30.377 29.700 -0.090 0.000 1.060 277 E HN 0.190 nan 8.360 nan 0.000 0.401 278 I N 4.023 124.531 120.570 -0.103 0.000 2.378 278 I HA 0.313 4.483 4.170 0.000 0.000 0.291 278 I C -0.171 175.906 176.117 -0.067 0.000 0.992 278 I CA -0.563 60.642 61.300 -0.159 0.000 1.154 278 I CB 1.293 39.118 38.000 -0.292 0.000 1.315 278 I HN 0.474 nan 8.210 nan 0.000 0.448 279 K N 4.820 125.190 120.400 -0.049 0.000 2.324 279 K HA 0.555 4.875 4.320 0.000 0.000 0.253 279 K C -0.939 175.654 176.600 -0.013 0.000 0.932 279 K CA -0.759 55.516 56.287 -0.021 0.000 0.799 279 K CB 2.997 35.477 32.500 -0.033 0.000 1.154 279 K HN 0.236 nan 8.250 nan 0.000 0.425 280 V N 5.093 124.988 119.914 -0.031 0.000 2.322 280 V HA 0.045 4.165 4.120 0.000 0.000 0.258 280 V C 0.902 176.936 176.094 -0.098 0.000 1.074 280 V CA -0.277 61.950 62.300 -0.122 0.000 0.909 280 V CB 0.572 32.334 31.823 -0.101 0.000 1.090 280 V HN 0.658 nan 8.190 nan 0.000 0.486 281 K N 3.195 123.532 120.400 -0.106 0.000 2.217 281 K HA 0.195 4.515 4.320 0.000 0.000 0.202 281 K C 0.933 177.472 176.600 -0.101 0.000 1.051 281 K CA 0.854 57.092 56.287 -0.082 0.000 0.952 281 K CB 0.202 32.664 32.500 -0.063 0.000 0.736 281 K HN 0.833 nan 8.250 nan 0.000 0.453 282 G N 0.351 109.071 108.800 -0.133 0.000 2.320 282 G HA2 0.357 4.317 3.960 0.000 0.000 0.297 282 G HA3 0.357 4.317 3.960 0.000 0.000 0.297 282 G C -1.865 172.957 174.900 -0.130 0.000 1.344 282 G CA -0.640 44.356 45.100 -0.173 0.000 0.851 282 G HN 0.373 nan 8.290 nan 0.000 0.567 283 H N -1.375 117.679 119.070 -0.028 0.000 2.967 283 H HA 0.759 5.315 4.556 0.000 0.000 0.318 283 H C -0.406 174.999 175.328 0.128 0.000 1.375 283 H CA -0.662 55.388 56.048 0.002 0.000 1.132 283 H CB 0.762 30.550 29.762 0.043 0.000 1.848 283 H HN 0.814 nan 8.280 nan 0.000 0.524 284 N N 0.000 118.984 118.700 0.473 0.000 1.763 284 N HA 0.000 4.740 4.740 0.000 0.000 0.220 284 N CA 0.000 53.337 53.050 0.479 0.000 0.885 284 N CB 0.000 38.691 38.487 0.341 0.000 1.341 284 N HN 0.000 nan 8.380 nan 0.000 0.667