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 3loh_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVKPGALVKI ScKASGYTFT NYDIHWVKQR PGQGLEWIGW DATA SEQUENCE IYPGDGSTKY NEKFKGKATL TADKSSSTAY MHLSSLTXXX SAVYFcAREW DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPXXXXXXX XXXXSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVD 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.911 176.000 -0.148 0.000 1.003 1 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 1 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 2 V N 1.158 120.918 119.914 -0.256 0.000 2.380 2 V HA 0.474 4.593 4.120 -0.000 0.000 0.268 2 V C -0.649 175.266 176.094 -0.298 0.000 1.008 2 V CA -0.577 61.500 62.300 -0.372 0.000 0.823 2 V CB 1.094 32.364 31.823 -0.922 0.000 1.053 2 V HN 0.134 nan 8.190 nan 0.000 0.446 3 Q N 3.322 123.057 119.800 -0.108 0.000 2.365 3 Q HA 0.699 5.039 4.340 -0.000 0.000 0.269 3 Q C -1.064 174.950 176.000 0.022 0.000 1.061 3 Q CA -0.502 55.283 55.803 -0.030 0.000 0.816 3 Q CB 3.281 32.015 28.738 -0.005 0.000 1.325 3 Q HN 0.605 nan 8.270 nan 0.000 0.446 4 L N 2.672 123.926 121.223 0.051 0.000 2.277 4 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 4 L C -0.626 176.297 176.870 0.089 0.000 1.028 4 L CA -0.763 54.113 54.840 0.059 0.000 0.835 4 L CB 1.364 43.435 42.059 0.020 0.000 1.215 4 L HN 0.564 nan 8.230 nan 0.000 0.425 5 Q N 3.517 123.371 119.800 0.090 0.000 2.322 5 Q HA 0.279 4.618 4.340 -0.000 0.000 0.256 5 Q C -0.692 175.394 176.000 0.144 0.000 0.960 5 Q CA 0.118 55.986 55.803 0.108 0.000 0.934 5 Q CB 1.118 29.907 28.738 0.085 0.000 1.200 5 Q HN 0.492 nan 8.270 nan 0.000 0.435 6 Q N 1.013 120.918 119.800 0.174 0.000 2.169 6 Q HA 0.509 4.848 4.340 -0.000 0.000 0.234 6 Q C 0.128 176.241 176.000 0.188 0.000 0.980 6 Q CA -0.605 55.331 55.803 0.222 0.000 0.941 6 Q CB 1.259 30.164 28.738 0.278 0.000 1.199 6 Q HN 0.877 nan 8.270 nan 0.000 0.496 7 S N -0.637 115.182 115.700 0.199 0.000 2.618 7 S HA 0.372 4.842 4.470 -0.000 0.000 0.254 7 S C 0.414 175.091 174.600 0.128 0.000 1.284 7 S CA -0.422 57.871 58.200 0.155 0.000 0.975 7 S CB 0.080 63.370 63.200 0.150 0.000 1.022 7 S HN 0.679 nan 8.310 nan 0.000 0.571 8 G N -0.238 108.622 108.800 0.100 0.000 2.461 8 G HA2 0.595 4.555 3.960 -0.000 0.000 0.329 8 G HA3 0.595 4.555 3.960 -0.000 0.000 0.329 8 G C -2.969 171.978 174.900 0.077 0.000 1.170 8 G CA -2.017 43.133 45.100 0.083 0.000 0.935 8 G HN 0.571 nan 8.290 nan 0.000 0.492 9 P HA 0.043 nan 4.420 nan 0.000 0.266 9 P C -0.451 176.884 177.300 0.059 0.000 1.180 9 P CA 0.425 63.561 63.100 0.060 0.000 0.765 9 P CB 0.617 32.345 31.700 0.045 0.000 0.806 10 E N 1.370 121.608 120.200 0.062 0.000 2.212 10 E HA 0.503 4.852 4.350 -0.000 0.000 0.268 10 E C -0.894 175.744 176.600 0.065 0.000 0.902 10 E CA -0.804 55.632 56.400 0.060 0.000 0.779 10 E CB 1.792 31.529 29.700 0.062 0.000 1.172 10 E HN 0.188 nan 8.360 nan 0.000 0.409 11 L N 2.369 123.631 121.223 0.065 0.000 2.356 11 L HA 0.451 4.791 4.340 -0.000 0.000 0.277 11 L C -0.995 175.918 176.870 0.071 0.000 0.996 11 L CA -1.025 53.867 54.840 0.088 0.000 0.822 11 L CB 1.641 43.764 42.059 0.106 0.000 1.256 11 L HN 0.337 nan 8.230 nan 0.000 0.413 12 V N 1.751 121.711 119.914 0.078 0.000 2.668 12 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 12 V C -0.516 175.608 176.094 0.051 0.000 1.071 12 V CA -1.121 61.209 62.300 0.049 0.000 0.894 12 V CB 1.763 33.606 31.823 0.034 0.000 1.008 12 V HN 0.616 nan 8.190 nan 0.000 0.425 13 K N 3.284 123.701 120.400 0.029 0.000 2.412 13 K HA 0.343 4.663 4.320 -0.000 0.000 0.281 13 K C -2.642 173.965 176.600 0.012 0.000 1.027 13 K CA -1.480 54.817 56.287 0.017 0.000 0.989 13 K CB 0.374 32.874 32.500 -0.000 0.000 0.935 13 K HN 0.475 nan 8.250 nan 0.000 0.475 14 P HA -0.144 nan 4.420 nan 0.000 0.263 14 P C 0.990 178.288 177.300 -0.003 0.000 1.175 14 P CA 1.308 64.412 63.100 0.006 0.000 0.761 14 P CB 0.342 32.044 31.700 0.003 0.000 0.794 15 G N 2.840 111.636 108.800 -0.006 0.000 2.640 15 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.226 15 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.226 15 G C 0.520 175.414 174.900 -0.011 0.000 1.222 15 G CA 0.043 45.136 45.100 -0.012 0.000 0.729 15 G HN 0.863 nan 8.290 nan 0.000 0.516 16 A N 1.951 124.766 122.820 -0.009 0.000 2.515 16 A HA 0.487 4.807 4.320 -0.000 0.000 0.276 16 A C 1.042 178.614 177.584 -0.020 0.000 1.104 16 A CA 0.924 52.953 52.037 -0.013 0.000 0.822 16 A CB -0.894 18.099 19.000 -0.011 0.000 1.016 16 A HN 1.981 nan 8.150 nan 0.000 0.530 17 L N 2.299 123.511 121.223 -0.018 0.000 2.529 17 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 17 L C 0.250 177.059 176.870 -0.101 0.000 1.241 17 L CA 0.093 54.914 54.840 -0.032 0.000 0.857 17 L CB -0.039 42.048 42.059 0.047 0.000 1.113 17 L HN 0.512 nan 8.230 nan 0.000 0.504 18 V N 2.188 122.009 119.914 -0.155 0.000 2.876 18 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 18 V C -0.721 175.193 176.094 -0.301 0.000 1.085 18 V CA -0.782 61.412 62.300 -0.177 0.000 0.945 18 V CB 1.899 33.671 31.823 -0.084 0.000 1.017 18 V HN 0.967 nan 8.190 nan 0.000 0.428 19 K N 6.073 126.303 120.400 -0.283 0.000 2.463 19 K HA 0.636 4.956 4.320 -0.000 0.000 0.255 19 K C -1.167 175.338 176.600 -0.158 0.000 0.942 19 K CA -0.613 55.486 56.287 -0.313 0.000 0.814 19 K CB 1.544 33.799 32.500 -0.408 0.000 1.122 19 K HN 0.759 nan 8.250 nan 0.000 0.425 20 I N 1.433 121.925 120.570 -0.130 0.000 2.607 20 I HA 0.392 4.561 4.170 -0.000 0.000 0.305 20 I C 0.351 176.553 176.117 0.141 0.000 0.995 20 I CA -0.888 60.411 61.300 -0.002 0.000 1.148 20 I CB 1.873 39.861 38.000 -0.021 0.000 1.323 20 I HN 0.534 nan 8.210 nan 0.000 0.461 21 S N 2.757 118.621 115.700 0.274 0.000 2.648 21 S HA 0.743 5.213 4.470 -0.000 0.000 0.305 21 S C -0.930 173.908 174.600 0.397 0.000 1.094 21 S CA -0.676 57.760 58.200 0.392 0.000 0.983 21 S CB 2.031 65.463 63.200 0.386 0.000 1.101 21 S HN 0.799 nan 8.310 nan 0.000 0.514 22 c N 1.190 119.980 118.600 0.317 0.000 2.716 22 c HA 0.644 5.214 4.570 -0.000 0.000 0.366 22 c C -0.981 173.200 174.090 0.152 0.000 1.073 22 c CA -0.519 55.968 56.329 0.263 0.000 1.260 22 c CB 0.717 43.396 42.510 0.281 0.000 1.755 22 c HN 1.088 nan 8.230 nan 0.000 0.475 23 K N 3.984 124.458 120.400 0.122 0.000 2.347 23 K HA 0.677 4.996 4.320 -0.000 0.000 0.262 23 K C 0.076 176.722 176.600 0.077 0.000 1.052 23 K CA -0.097 56.249 56.287 0.097 0.000 0.946 23 K CB 0.940 33.485 32.500 0.075 0.000 1.220 23 K HN 0.836 nan 8.250 nan 0.000 0.450 24 A N 2.924 125.807 122.820 0.105 0.000 2.454 24 A HA 0.300 4.620 4.320 -0.000 0.000 0.260 24 A C -0.233 177.277 177.584 -0.122 0.000 1.106 24 A CA -0.189 51.798 52.037 -0.082 0.000 0.780 24 A CB 0.128 18.835 19.000 -0.488 0.000 1.044 24 A HN 0.746 nan 8.150 nan 0.000 0.498 25 S N 1.397 117.029 115.700 -0.112 0.000 2.600 25 S HA 0.705 5.175 4.470 -0.000 0.000 0.300 25 S C 0.842 175.386 174.600 -0.095 0.000 1.087 25 S CA -0.097 58.048 58.200 -0.091 0.000 0.965 25 S CB 1.427 64.605 63.200 -0.037 0.000 1.089 25 S HN 2.429 nan 8.310 nan 0.000 0.496 26 G N 0.186 108.941 108.800 -0.075 0.000 2.200 26 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.268 26 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.268 26 G C -0.237 174.657 174.900 -0.009 0.000 0.986 26 G CA 1.319 46.391 45.100 -0.047 0.000 0.677 26 G HN 1.893 nan 8.290 nan 0.000 0.532 27 Y N -0.523 119.706 120.300 -0.118 0.000 2.406 27 Y HA 0.646 5.196 4.550 -0.000 0.000 0.340 27 Y C 0.186 176.056 175.900 -0.050 0.000 0.975 27 Y CA -1.476 56.519 58.100 -0.176 0.000 1.056 27 Y CB 0.567 38.811 38.460 -0.360 0.000 1.210 27 Y HN 0.191 nan 8.280 nan 0.000 0.448 28 T N 5.288 120.006 114.554 0.274 0.000 2.833 28 T HA -0.043 4.306 4.350 -0.000 0.000 0.254 28 T C 0.811 175.734 174.700 0.373 0.000 0.972 28 T CA 0.177 62.436 62.100 0.265 0.000 1.246 28 T CB -0.837 68.203 68.868 0.288 0.000 0.949 28 T HN 0.755 nan 8.240 nan 0.000 0.567 29 F N 2.800 122.733 119.950 -0.028 0.000 2.331 29 F HA -0.175 4.351 4.527 -0.000 0.000 0.299 29 F C 1.326 177.292 175.800 0.276 0.000 1.041 29 F CA 0.869 58.842 58.000 -0.046 0.000 1.417 29 F CB -0.083 38.824 39.000 -0.156 0.000 1.102 29 F HN 0.557 nan 8.300 nan 0.000 0.558 30 T N -3.083 111.749 114.554 0.462 0.000 2.912 30 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 30 T C -0.206 174.693 174.700 0.332 0.000 1.052 30 T CA -0.577 61.761 62.100 0.397 0.000 0.996 30 T CB 1.639 70.650 68.868 0.238 0.000 1.070 30 T HN 0.062 nan 8.240 nan 0.000 0.465 31 N N 0.277 119.277 118.700 0.499 0.000 2.862 31 N HA -0.166 4.574 4.740 -0.000 0.000 0.246 31 N C -1.824 173.460 175.510 -0.377 0.000 1.101 31 N CA 0.565 53.646 53.050 0.051 0.000 0.679 31 N CB -1.720 36.697 38.487 -0.116 0.000 0.986 31 N HN 0.778 nan 8.380 nan 0.000 0.557 32 Y N -0.546 119.801 120.300 0.078 0.000 2.299 32 Y HA 0.225 4.775 4.550 -0.000 0.000 0.318 32 Y C -0.693 175.126 175.900 -0.135 0.000 1.205 32 Y CA -1.148 56.874 58.100 -0.129 0.000 1.106 32 Y CB 0.978 39.310 38.460 -0.213 0.000 1.246 32 Y HN 0.006 nan 8.280 nan 0.000 0.415 33 D N 3.836 124.164 120.400 -0.120 0.000 2.372 33 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 33 D C -0.030 176.181 176.300 -0.148 0.000 1.121 33 D CA 0.271 54.186 54.000 -0.141 0.000 0.898 33 D CB 1.367 41.968 40.800 -0.331 0.000 1.202 33 D HN 0.317 nan 8.370 nan 0.000 0.428 34 I N 1.848 122.363 120.570 -0.091 0.000 2.378 34 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 34 I C -0.111 175.872 176.117 -0.223 0.000 0.992 34 I CA -0.525 60.630 61.300 -0.242 0.000 1.154 34 I CB 1.148 38.998 38.000 -0.250 0.000 1.315 34 I HN 0.202 nan 8.210 nan 0.000 0.448 35 H N 4.095 122.859 119.070 -0.510 0.000 2.492 35 H HA 0.455 5.010 4.556 -0.000 0.000 0.345 35 H C -1.403 173.662 175.328 -0.440 0.000 1.136 35 H CA 0.019 55.895 56.048 -0.286 0.000 1.202 35 H CB 1.679 30.971 29.762 -0.785 0.000 1.524 35 H HN 0.440 nan 8.280 nan 0.000 0.506 36 W N 3.582 124.986 121.300 0.173 0.000 2.587 36 W HA 0.515 5.175 4.660 -0.000 0.000 0.324 36 W C -0.853 175.840 176.519 0.289 0.000 1.040 36 W CA -0.819 56.632 57.345 0.176 0.000 1.222 36 W CB 1.441 30.964 29.460 0.104 0.000 1.381 36 W HN 0.406 nan 8.180 nan 0.000 0.483 37 V N 0.838 121.156 119.914 0.674 0.000 2.864 37 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 37 V C -0.811 175.691 176.094 0.679 0.000 1.073 37 V CA -1.562 61.154 62.300 0.693 0.000 0.956 37 V CB 1.724 34.057 31.823 0.852 0.000 1.023 37 V HN 0.486 nan 8.190 nan 0.000 0.435 38 K N 2.493 123.228 120.400 0.558 0.000 2.323 38 K HA 0.572 4.892 4.320 -0.000 0.000 0.259 38 K C -0.757 175.986 176.600 0.237 0.000 0.947 38 K CA -0.366 56.195 56.287 0.456 0.000 0.819 38 K CB 1.958 34.838 32.500 0.635 0.000 1.109 38 K HN 0.896 nan 8.250 nan 0.000 0.429 39 Q N 4.377 124.185 119.800 0.012 0.000 2.454 39 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 39 Q C -0.908 175.067 176.000 -0.041 0.000 1.034 39 Q CA -0.712 55.118 55.803 0.045 0.000 0.736 39 Q CB 0.899 29.694 28.738 0.095 0.000 1.210 39 Q HN 0.613 nan 8.270 nan 0.000 0.500 40 R N 4.815 125.322 120.500 0.012 0.000 2.474 40 R HA 0.095 4.435 4.340 -0.000 0.000 0.339 40 R C -2.086 174.217 176.300 0.005 0.000 1.033 40 R CA -1.156 54.942 56.100 -0.003 0.000 0.997 40 R CB -0.465 29.855 30.300 0.033 0.000 0.963 40 R HN 0.407 nan 8.270 nan 0.000 0.438 41 P HA -0.202 nan 4.420 nan 0.000 0.268 41 P C 0.931 178.242 177.300 0.018 0.000 1.189 41 P CA 1.092 64.192 63.100 -0.000 0.000 0.771 41 P CB 0.512 32.205 31.700 -0.012 0.000 0.822 42 G N 0.761 109.577 108.800 0.026 0.000 2.328 42 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 42 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 42 G C 0.270 175.188 174.900 0.031 0.000 1.014 42 G CA 0.593 45.708 45.100 0.026 0.000 0.620 42 G HN 0.663 nan 8.290 nan 0.000 0.530 43 Q N -0.425 119.398 119.800 0.039 0.000 2.823 43 Q HA 0.600 4.939 4.340 -0.000 0.000 0.230 43 Q C 1.134 177.172 176.000 0.063 0.000 1.026 43 Q CA -0.679 55.152 55.803 0.046 0.000 0.940 43 Q CB 0.675 29.443 28.738 0.048 0.000 1.382 43 Q HN 0.413 nan 8.270 nan 0.000 0.502 44 G N -0.047 108.795 108.800 0.070 0.000 2.570 44 G HA2 0.354 4.313 3.960 -0.000 0.000 0.276 44 G HA3 0.354 4.313 3.960 -0.000 0.000 0.276 44 G C -0.465 174.511 174.900 0.127 0.000 1.346 44 G CA -0.511 44.638 45.100 0.082 0.000 1.034 44 G HN 0.293 nan 8.290 nan 0.000 0.512 45 L N -0.875 120.435 121.223 0.144 0.000 2.352 45 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 45 L C 0.103 177.115 176.870 0.236 0.000 1.034 45 L CA -0.495 54.480 54.840 0.226 0.000 0.806 45 L CB 1.708 43.906 42.059 0.233 0.000 1.244 45 L HN 0.554 nan 8.230 nan 0.000 0.447 46 E N 0.155 120.543 120.200 0.315 0.000 2.372 46 E HA 0.220 4.569 4.350 -0.000 0.000 0.279 46 E C -2.134 174.689 176.600 0.371 0.000 0.946 46 E CA -0.712 55.862 56.400 0.290 0.000 0.769 46 E CB 2.383 32.232 29.700 0.249 0.000 1.230 46 E HN 0.461 nan 8.360 nan 0.000 0.442 47 W N 6.497 127.869 121.300 0.119 0.000 2.349 47 W HA 0.414 5.074 4.660 -0.000 0.000 0.309 47 W C -0.323 176.139 176.519 -0.094 0.000 1.083 47 W CA -0.420 57.032 57.345 0.178 0.000 1.224 47 W CB 0.506 30.154 29.460 0.313 0.000 1.256 47 W HN 0.621 nan 8.180 nan 0.000 0.461 48 I N 4.282 124.391 120.570 -0.768 0.000 2.272 48 I HA 0.312 4.482 4.170 -0.000 0.000 0.235 48 I C 1.401 176.858 176.117 -1.100 0.000 1.071 48 I CA 1.050 61.834 61.300 -0.859 0.000 1.374 48 I CB -0.535 37.393 38.000 -0.120 0.000 1.121 48 I HN 0.533 nan 8.210 nan 0.000 0.420 49 G N -0.699 107.523 108.800 -0.964 0.000 2.489 49 G HA2 0.357 4.316 3.960 -0.000 0.000 0.305 49 G HA3 0.357 4.316 3.960 -0.000 0.000 0.305 49 G C -2.252 172.625 174.900 -0.038 0.000 1.311 49 G CA -0.607 44.006 45.100 -0.811 0.000 0.813 49 G HN 0.318 nan 8.290 nan 0.000 0.480 50 W N -0.967 120.291 121.300 -0.070 0.000 2.950 50 W HA 0.819 5.479 4.660 -0.000 0.000 0.340 50 W C -2.232 174.204 176.519 -0.139 0.000 1.139 50 W CA -1.447 55.766 57.345 -0.219 0.000 1.188 50 W CB 1.721 30.767 29.460 -0.689 0.000 1.426 50 W HN 0.567 nan 8.180 nan 0.000 0.531 51 I N 2.422 123.260 120.570 0.446 0.000 2.533 51 I HA 0.359 4.528 4.170 -0.000 0.000 0.290 51 I C -1.681 174.734 176.117 0.496 0.000 1.056 51 I CA -1.480 60.079 61.300 0.431 0.000 1.057 51 I CB 2.227 40.410 38.000 0.305 0.000 1.240 51 I HN 0.506 nan 8.210 nan 0.000 0.423 52 Y N 9.139 129.656 120.300 0.361 0.000 2.700 52 Y HA 0.397 4.947 4.550 -0.000 0.000 0.333 52 Y C -1.829 174.195 175.900 0.207 0.000 1.036 52 Y CA -2.421 55.802 58.100 0.205 0.000 1.287 52 Y CB 1.102 39.660 38.460 0.163 0.000 1.132 52 Y HN 0.551 nan 8.280 nan 0.000 0.510 53 P HA -0.221 nan 4.420 nan 0.000 0.217 53 P C 1.661 178.935 177.300 -0.042 0.000 1.151 53 P CA 2.429 65.680 63.100 0.251 0.000 0.849 53 P CB 0.121 32.209 31.700 0.647 0.000 0.787 54 G N 0.147 108.735 108.800 -0.354 0.000 2.562 54 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.223 54 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.223 54 G C 0.598 175.255 174.900 -0.405 0.000 1.102 54 G CA 1.692 46.491 45.100 -0.502 0.000 0.742 54 G HN 0.424 nan 8.290 nan 0.000 0.587 55 D N -3.361 116.785 120.400 -0.423 0.000 2.848 55 D HA 0.196 4.836 4.640 -0.000 0.000 0.303 55 D C 1.173 177.428 176.300 -0.074 0.000 1.665 55 D CA 0.311 54.192 54.000 -0.198 0.000 0.807 55 D CB -0.941 39.755 40.800 -0.174 0.000 1.288 55 D HN 0.502 nan 8.370 nan 0.000 0.441 56 G N 1.223 110.000 108.800 -0.039 0.000 2.380 56 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.298 56 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.298 56 G C 0.511 175.469 174.900 0.096 0.000 0.989 56 G CA 0.877 46.009 45.100 0.054 0.000 0.836 56 G HN 0.855 nan 8.290 nan 0.000 0.511 57 S N -1.128 114.664 115.700 0.153 0.000 2.572 57 S HA 0.585 5.055 4.470 -0.000 0.000 0.279 57 S C 0.154 174.856 174.600 0.170 0.000 1.341 57 S CA 0.322 58.652 58.200 0.217 0.000 1.043 57 S CB 2.257 65.672 63.200 0.358 0.000 0.887 57 S HN 0.694 nan 8.310 nan 0.000 0.516 58 T N 1.258 115.745 114.554 -0.113 0.000 2.971 58 T HA 0.521 4.871 4.350 -0.000 0.000 0.304 58 T C -1.426 172.744 174.700 -0.885 0.000 1.038 58 T CA -0.741 61.051 62.100 -0.514 0.000 1.007 58 T CB 1.006 69.665 68.868 -0.349 0.000 1.055 58 T HN 0.767 nan 8.240 nan 0.000 0.451 59 K N 4.121 123.633 120.400 -1.480 0.000 2.601 59 K HA 0.499 4.819 4.320 -0.000 0.000 0.249 59 K C -1.616 174.388 176.600 -0.993 0.000 0.966 59 K CA -0.595 54.983 56.287 -1.182 0.000 0.827 59 K CB 1.040 32.736 32.500 -1.341 0.000 1.178 59 K HN 0.571 nan 8.250 nan 0.000 0.437 60 Y N 1.042 121.120 120.300 -0.369 0.000 2.534 60 Y HA 0.273 4.823 4.550 -0.000 0.000 0.329 60 Y C 0.613 176.319 175.900 -0.324 0.000 1.154 60 Y CA -0.838 57.035 58.100 -0.378 0.000 1.192 60 Y CB 1.238 39.566 38.460 -0.220 0.000 1.275 60 Y HN 0.554 nan 8.280 nan 0.000 0.491 61 N N 1.056 119.579 118.700 -0.294 0.000 2.514 61 N HA -0.024 4.716 4.740 -0.000 0.000 0.277 61 N C 0.655 176.190 175.510 0.042 0.000 1.126 61 N CA -0.326 52.629 53.050 -0.157 0.000 0.978 61 N CB 0.746 38.996 38.487 -0.395 0.000 1.106 61 N HN 0.700 nan 8.380 nan 0.000 0.461 62 E N 2.316 122.578 120.200 0.103 0.000 2.086 62 E HA -0.327 4.023 4.350 -0.000 0.000 0.205 62 E C 1.231 177.923 176.600 0.153 0.000 1.027 62 E CA 1.516 57.985 56.400 0.115 0.000 0.830 62 E CB -0.134 29.632 29.700 0.111 0.000 0.751 62 E HN 0.652 nan 8.360 nan 0.000 0.456 63 K N -0.539 119.992 120.400 0.218 0.000 2.360 63 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 63 K C 1.369 178.266 176.600 0.496 0.000 1.046 63 K CA 0.909 57.405 56.287 0.348 0.000 0.940 63 K CB -0.031 32.739 32.500 0.450 0.000 0.748 63 K HN 0.117 nan 8.250 nan 0.000 0.465 64 F N -0.684 119.247 119.950 -0.033 0.000 2.706 64 F HA 0.165 4.692 4.527 -0.000 0.000 0.313 64 F C 1.555 177.261 175.800 -0.157 0.000 1.096 64 F CA -0.721 57.228 58.000 -0.085 0.000 1.219 64 F CB 0.456 39.397 39.000 -0.098 0.000 1.051 64 F HN -0.154 nan 8.300 nan 0.000 0.568 65 K N 0.729 121.159 120.400 0.050 0.000 2.108 65 K HA -0.275 4.044 4.320 -0.000 0.000 0.219 65 K C 2.044 178.524 176.600 -0.201 0.000 1.054 65 K CA 1.997 58.246 56.287 -0.064 0.000 0.945 65 K CB -0.481 32.010 32.500 -0.016 0.000 0.728 65 K HN 0.457 nan 8.250 nan 0.000 0.462 66 G N -0.647 108.059 108.800 -0.156 0.000 2.747 66 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.202 66 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.202 66 G C 0.926 175.703 174.900 -0.205 0.000 1.090 66 G CA -0.252 44.734 45.100 -0.190 0.000 0.779 66 G HN 0.086 nan 8.290 nan 0.000 0.535 67 K N 0.462 120.738 120.400 -0.206 0.000 2.293 67 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 67 K C 0.988 177.432 176.600 -0.259 0.000 1.045 67 K CA 1.093 57.215 56.287 -0.274 0.000 0.933 67 K CB -0.058 32.151 32.500 -0.484 0.000 0.736 67 K HN 0.409 nan 8.250 nan 0.000 0.463 68 A N 0.015 122.691 122.820 -0.240 0.000 2.515 68 A HA 0.600 4.920 4.320 -0.000 0.000 0.299 68 A C -1.046 176.320 177.584 -0.363 0.000 1.179 68 A CA -0.427 51.473 52.037 -0.228 0.000 0.656 68 A CB 1.657 20.550 19.000 -0.177 0.000 1.306 68 A HN 0.104 nan 8.150 nan 0.000 0.459 69 T N -1.395 112.983 114.554 -0.294 0.000 2.977 69 T HA 0.593 4.942 4.350 -0.000 0.000 0.345 69 T C -1.054 173.639 174.700 -0.012 0.000 1.562 69 T CA -0.508 61.383 62.100 -0.348 0.000 1.090 69 T CB 0.208 68.874 68.868 -0.336 0.000 1.383 69 T HN 1.455 nan 8.240 nan 0.000 0.484 70 L N 0.321 121.697 121.223 0.255 0.000 2.333 70 L HA 1.009 5.349 4.340 -0.000 0.000 0.263 70 L C 0.012 177.007 176.870 0.208 0.000 1.014 70 L CA -1.099 53.844 54.840 0.171 0.000 0.820 70 L CB 2.179 44.328 42.059 0.150 0.000 1.352 70 L HN 1.088 nan 8.230 nan 0.000 0.421 71 T N -1.993 112.689 114.554 0.213 0.000 2.681 71 T HA 0.948 5.298 4.350 -0.000 0.000 0.296 71 T C -0.867 173.980 174.700 0.245 0.000 1.157 71 T CA -0.546 61.690 62.100 0.225 0.000 1.025 71 T CB 1.895 70.898 68.868 0.226 0.000 1.441 71 T HN 1.211 nan 8.240 nan 0.000 0.504 72 A N 0.167 123.101 122.820 0.190 0.000 2.594 72 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 72 A C -2.234 175.364 177.584 0.024 0.000 1.056 72 A CA -0.745 51.357 52.037 0.109 0.000 0.693 72 A CB 1.551 20.717 19.000 0.277 0.000 1.278 72 A HN 0.706 nan 8.150 nan 0.000 0.408 73 D N 1.523 121.856 120.400 -0.111 0.000 2.441 73 D HA 0.350 4.990 4.640 -0.000 0.000 0.231 73 D C 0.983 177.105 176.300 -0.296 0.000 1.073 73 D CA -0.357 53.574 54.000 -0.115 0.000 0.850 73 D CB 1.538 42.325 40.800 -0.022 0.000 1.062 73 D HN 0.528 nan 8.370 nan 0.000 0.524 74 K N 0.608 120.855 120.400 -0.255 0.000 2.077 74 K HA -0.227 4.093 4.320 -0.000 0.000 0.213 74 K C 1.833 178.231 176.600 -0.337 0.000 1.051 74 K CA 1.793 57.881 56.287 -0.333 0.000 0.929 74 K CB -0.107 32.299 32.500 -0.156 0.000 0.715 74 K HN 0.358 nan 8.250 nan 0.000 0.451 75 S N 0.225 115.803 115.700 -0.203 0.000 2.402 75 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 75 S C 2.114 176.608 174.600 -0.176 0.000 1.021 75 S CA 1.464 59.573 58.200 -0.151 0.000 0.974 75 S CB -0.044 63.105 63.200 -0.086 0.000 0.800 75 S HN 0.147 nan 8.310 nan 0.000 0.484 76 S N 1.076 116.651 115.700 -0.208 0.000 2.527 76 S HA 0.118 4.588 4.470 -0.000 0.000 0.222 76 S C 0.433 174.877 174.600 -0.260 0.000 0.985 76 S CA 0.622 58.721 58.200 -0.169 0.000 0.921 76 S CB -0.883 62.261 63.200 -0.093 0.000 0.772 76 S HN 0.796 nan 8.310 nan 0.000 0.529 77 S N 1.274 116.670 115.700 -0.507 0.000 3.378 77 S HA -0.141 4.329 4.470 -0.000 0.000 0.365 77 S C -0.010 174.475 174.600 -0.192 0.000 0.951 77 S CA 0.653 58.460 58.200 -0.655 0.000 1.274 77 S CB -2.187 60.891 63.200 -0.204 0.000 0.915 77 S HN 0.531 nan 8.310 nan 0.000 0.513 78 T N 0.481 114.861 114.554 -0.289 0.000 2.894 78 T HA 0.750 5.100 4.350 -0.000 0.000 0.309 78 T C -0.612 173.999 174.700 -0.148 0.000 1.208 78 T CA -0.129 61.891 62.100 -0.132 0.000 1.016 78 T CB 2.077 70.750 68.868 -0.325 0.000 1.192 78 T HN 0.879 nan 8.240 nan 0.000 0.491 79 A N 2.143 124.923 122.820 -0.066 0.000 2.335 79 A HA 0.813 5.133 4.320 -0.000 0.000 0.304 79 A C -1.575 176.099 177.584 0.151 0.000 1.118 79 A CA -0.635 51.500 52.037 0.164 0.000 0.757 79 A CB 0.634 19.897 19.000 0.438 0.000 1.188 79 A HN 0.808 nan 8.150 nan 0.000 0.460 80 Y N 1.037 121.500 120.300 0.272 0.000 2.487 80 Y HA 0.696 5.245 4.550 -0.000 0.000 0.337 80 Y C 0.185 175.966 175.900 -0.199 0.000 1.076 80 Y CA -0.848 57.278 58.100 0.044 0.000 1.115 80 Y CB 2.417 40.892 38.460 0.024 0.000 1.235 80 Y HN 0.669 nan 8.280 nan 0.000 0.468 81 M N 2.673 122.098 119.600 -0.291 0.000 2.204 81 M HA 0.352 4.832 4.480 -0.000 0.000 0.293 81 M C -1.765 174.352 176.300 -0.306 0.000 0.994 81 M CA -0.438 54.543 55.300 -0.531 0.000 0.925 81 M CB 1.168 33.062 32.600 -1.176 0.000 1.577 81 M HN 0.863 nan 8.290 nan 0.000 0.439 82 H N 3.400 122.316 119.070 -0.256 0.000 2.505 82 H HA 0.578 5.134 4.556 -0.000 0.000 0.351 82 H C -1.251 173.932 175.328 -0.243 0.000 1.151 82 H CA 0.015 55.938 56.048 -0.207 0.000 1.339 82 H CB 1.111 30.780 29.762 -0.156 0.000 1.483 82 H HN 0.669 nan 8.280 nan 0.000 0.558 83 L N 3.821 125.016 121.223 -0.047 0.000 2.481 83 L HA 0.159 4.499 4.340 -0.000 0.000 0.255 83 L C 0.707 177.581 176.870 0.006 0.000 1.192 83 L CA -0.185 54.607 54.840 -0.080 0.000 0.924 83 L CB 1.214 43.171 42.059 -0.171 0.000 1.179 83 L HN 0.697 nan 8.230 nan 0.000 0.491 84 S N -0.015 115.697 115.700 0.020 0.000 2.380 84 S HA -0.136 4.333 4.470 -0.000 0.000 0.217 84 S C 1.112 175.691 174.600 -0.036 0.000 1.036 84 S CA 1.140 59.338 58.200 -0.003 0.000 1.050 84 S CB -0.041 63.107 63.200 -0.087 0.000 1.016 84 S HN 0.612 nan 8.310 nan 0.000 0.419 85 S N 0.474 116.131 115.700 -0.071 0.000 2.617 85 S HA 0.540 5.010 4.470 -0.000 0.000 0.259 85 S C -0.626 173.940 174.600 -0.057 0.000 1.301 85 S CA -0.367 57.793 58.200 -0.067 0.000 0.984 85 S CB -0.073 63.075 63.200 -0.087 0.000 0.954 85 S HN 0.332 nan 8.310 nan 0.000 0.572 86 L N 1.243 122.440 121.223 -0.044 0.000 2.545 86 L HA 0.508 4.848 4.340 -0.000 0.000 0.258 86 L C -0.769 176.086 176.870 -0.025 0.000 0.942 86 L CA -0.554 54.269 54.840 -0.029 0.000 0.855 86 L CB 2.461 44.513 42.059 -0.011 0.000 1.374 86 L HN 0.736 nan 8.230 nan 0.000 0.411 92 A N 0.855 123.615 122.820 -0.099 0.000 3.509 92 A HA 1.003 5.322 4.320 -0.000 0.000 0.188 92 A C -0.605 176.786 177.584 -0.320 0.000 1.116 92 A CA -0.865 51.050 52.037 -0.205 0.000 0.859 92 A CB 0.692 19.538 19.000 -0.256 0.000 1.471 92 A HN 0.846 nan 8.150 nan 0.000 0.606 93 V N -1.683 117.943 119.914 -0.479 0.000 3.001 93 V HA 0.777 4.897 4.120 -0.000 0.000 0.314 93 V C -2.080 173.579 176.094 -0.725 0.000 1.099 93 V CA -0.617 61.395 62.300 -0.480 0.000 0.989 93 V CB 1.974 33.571 31.823 -0.377 0.000 1.040 93 V HN 0.700 nan 8.190 nan 0.000 0.434 94 Y N 3.662 123.836 120.300 -0.210 0.000 2.421 94 Y HA 0.719 5.269 4.550 -0.000 0.000 0.339 94 Y C -0.759 175.118 175.900 -0.038 0.000 0.996 94 Y CA -0.865 57.207 58.100 -0.047 0.000 1.046 94 Y CB 2.043 40.577 38.460 0.124 0.000 1.226 94 Y HN 0.515 nan 8.280 nan 0.000 0.445 95 F N 2.106 122.403 119.950 0.579 0.000 2.532 95 F HA 0.698 5.224 4.527 -0.000 0.000 0.321 95 F C -0.094 175.946 175.800 0.400 0.000 1.089 95 F CA -1.530 56.771 58.000 0.502 0.000 0.926 95 F CB 1.567 40.918 39.000 0.585 0.000 1.168 95 F HN 0.595 nan 8.300 nan 0.000 0.459 96 c N 1.251 120.020 118.600 0.281 0.000 2.563 96 c HA 1.024 5.594 4.570 -0.000 0.000 0.314 96 c C -0.621 173.177 174.090 -0.486 0.000 1.199 96 c CA -0.681 55.353 56.329 -0.491 0.000 1.564 96 c CB 0.519 42.185 42.510 -1.405 0.000 2.173 96 c HN 1.186 nan 8.230 nan 0.000 0.485 97 A N 2.802 125.127 122.820 -0.826 0.000 2.572 97 A HA 0.862 5.181 4.320 -0.000 0.000 0.295 97 A C -0.573 176.530 177.584 -0.803 0.000 1.072 97 A CA -0.788 50.694 52.037 -0.926 0.000 0.691 97 A CB 1.124 19.023 19.000 -1.835 0.000 1.291 97 A HN 1.280 nan 8.150 nan 0.000 0.404 98 R N 1.247 121.394 120.500 -0.588 0.000 2.309 98 R HA 0.397 4.737 4.340 -0.000 0.000 0.331 98 R C -0.413 175.593 176.300 -0.489 0.000 1.116 98 R CA 0.771 56.570 56.100 -0.502 0.000 0.970 98 R CB -0.806 29.174 30.300 -0.534 0.000 1.024 98 R HN 0.764 nan 8.270 nan 0.000 0.472 99 E N 3.485 123.384 120.200 -0.503 0.000 2.450 99 E HA -0.272 4.078 4.350 -0.000 0.000 0.244 99 E C -0.929 175.414 176.600 -0.429 0.000 1.226 99 E CA 1.217 57.332 56.400 -0.475 0.000 0.720 99 E CB -1.140 28.427 29.700 -0.223 0.000 1.254 99 E HN 0.935 nan 8.360 nan 0.000 0.399 100 W N -4.586 116.401 121.300 -0.521 0.000 2.525 100 W HA -0.361 4.299 4.660 -0.000 0.000 0.288 100 W C 1.373 177.737 176.519 -0.258 0.000 1.125 100 W CA 0.273 57.338 57.345 -0.467 0.000 0.538 100 W CB -1.943 27.335 29.460 -0.303 0.000 2.165 100 W HN 0.417 nan 8.180 nan 0.000 1.258 101 A N -1.824 120.852 122.820 -0.240 0.000 1.988 101 A HA 0.380 4.700 4.320 -0.000 0.000 0.201 101 A C -0.052 177.272 177.584 -0.434 0.000 1.410 101 A CA 0.856 52.690 52.037 -0.339 0.000 0.832 101 A CB -0.000 18.634 19.000 -0.609 0.000 0.981 101 A HN 0.210 nan 8.150 nan 0.000 0.492 102 Y N -1.222 119.015 120.300 -0.104 0.000 2.335 102 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 102 Y C -0.881 174.942 175.900 -0.129 0.000 0.977 102 Y CA -1.252 56.829 58.100 -0.031 0.000 1.114 102 Y CB 0.739 39.131 38.460 -0.113 0.000 1.182 102 Y HN 0.317 nan 8.280 nan 0.000 0.463 103 W N 1.350 122.671 121.300 0.036 0.000 2.570 103 W HA 0.687 5.347 4.660 -0.000 0.000 0.337 103 W C 0.634 177.168 176.519 0.025 0.000 1.067 103 W CA -1.015 56.319 57.345 -0.018 0.000 1.229 103 W CB 1.229 30.631 29.460 -0.095 0.000 1.355 103 W HN 0.726 nan 8.180 nan 0.000 0.555 104 G N 1.230 110.170 108.800 0.232 0.000 2.583 104 G HA2 0.167 4.126 3.960 -0.000 0.000 0.275 104 G HA3 0.167 4.126 3.960 -0.000 0.000 0.275 104 G C 0.579 175.674 174.900 0.324 0.000 1.342 104 G CA -0.274 44.970 45.100 0.240 0.000 1.030 104 G HN 0.526 nan 8.290 nan 0.000 0.520 105 Q N -0.580 119.411 119.800 0.319 0.000 2.356 105 Q HA 0.312 4.652 4.340 -0.000 0.000 0.205 105 Q C 0.809 177.126 176.000 0.528 0.000 0.901 105 Q CA 0.846 56.851 55.803 0.337 0.000 0.938 105 Q CB 0.073 28.943 28.738 0.220 0.000 1.081 105 Q HN 1.810 nan 8.270 nan 0.000 0.517 106 G N 0.293 109.434 108.800 0.568 0.000 2.662 106 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 106 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 106 G C -0.986 174.020 174.900 0.176 0.000 1.271 106 G CA -0.311 44.990 45.100 0.335 0.000 0.816 106 G HN 0.216 nan 8.290 nan 0.000 0.608 107 T N 0.747 115.352 114.554 0.084 0.000 2.991 107 T HA 0.491 4.841 4.350 -0.000 0.000 0.303 107 T C -0.703 174.028 174.700 0.052 0.000 1.015 107 T CA -0.488 61.679 62.100 0.112 0.000 1.007 107 T CB 1.611 70.592 68.868 0.188 0.000 1.034 107 T HN 1.214 nan 8.240 nan 0.000 0.446 108 L N 5.175 126.417 121.223 0.032 0.000 2.268 108 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 108 L C -0.565 176.328 176.870 0.038 0.000 1.064 108 L CA -0.397 54.440 54.840 -0.005 0.000 0.824 108 L CB 0.435 42.488 42.059 -0.009 0.000 1.202 108 L HN 0.463 nan 8.230 nan 0.000 0.433 109 V N 5.222 125.166 119.914 0.050 0.000 2.322 109 V HA 0.265 4.384 4.120 -0.000 0.000 0.258 109 V C 0.149 176.279 176.094 0.059 0.000 1.074 109 V CA -0.289 62.069 62.300 0.097 0.000 0.909 109 V CB 0.768 32.726 31.823 0.225 0.000 1.090 109 V HN 0.893 nan 8.190 nan 0.000 0.486 110 T N 3.464 118.053 114.554 0.059 0.000 2.728 110 T HA 0.501 4.850 4.350 -0.000 0.000 0.296 110 T C -0.305 174.450 174.700 0.091 0.000 0.940 110 T CA -0.426 61.713 62.100 0.065 0.000 1.013 110 T CB 1.567 70.471 68.868 0.061 0.000 0.912 110 T HN 0.261 nan 8.240 nan 0.000 0.484 111 V N 3.027 122.991 119.914 0.083 0.000 2.483 111 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 111 V C -0.200 175.960 176.094 0.110 0.000 1.035 111 V CA 0.090 62.442 62.300 0.086 0.000 0.896 111 V CB 1.727 33.584 31.823 0.057 0.000 0.986 111 V HN 1.115 nan 8.190 nan 0.000 0.447 112 S N 3.571 119.352 115.700 0.134 0.000 2.627 112 S HA 0.724 5.194 4.470 -0.000 0.000 0.268 112 S C 0.279 174.930 174.600 0.084 0.000 1.130 112 S CA 0.313 58.615 58.200 0.170 0.000 0.819 112 S CB 1.375 64.831 63.200 0.427 0.000 1.100 112 S HN 1.166 nan 8.310 nan 0.000 0.465 113 A N 2.157 124.989 122.820 0.019 0.000 1.972 113 A HA 0.809 5.129 4.320 -0.000 0.000 0.219 113 A C 1.465 178.920 177.584 -0.215 0.000 1.467 113 A CA 0.973 52.968 52.037 -0.071 0.000 0.631 113 A CB -1.642 17.323 19.000 -0.058 0.000 1.143 113 A HN 1.911 nan 8.150 nan 0.000 0.502 114 A N 0.274 122.908 122.820 -0.309 0.000 2.719 114 A HA 0.203 4.523 4.320 -0.000 0.000 0.293 114 A C 0.436 177.665 177.584 -0.592 0.000 1.375 114 A CA 1.250 53.019 52.037 -0.447 0.000 1.263 114 A CB -0.432 18.298 19.000 -0.450 0.000 1.145 114 A HN 0.730 nan 8.150 nan 0.000 0.553 115 K N -0.882 119.257 120.400 -0.434 0.000 2.221 115 K HA 0.589 4.908 4.320 -0.000 0.000 0.243 115 K C -0.540 175.933 176.600 -0.211 0.000 0.968 115 K CA -0.557 55.562 56.287 -0.280 0.000 0.846 115 K CB 0.757 33.176 32.500 -0.135 0.000 1.141 115 K HN 0.453 nan 8.250 nan 0.000 0.434 116 T N 2.160 116.680 114.554 -0.058 0.000 2.849 116 T HA 0.006 4.356 4.350 -0.000 0.000 0.289 116 T C -0.203 174.577 174.700 0.134 0.000 1.010 116 T CA 0.412 62.575 62.100 0.105 0.000 1.161 116 T CB -0.005 68.925 68.868 0.102 0.000 0.989 116 T HN 0.593 nan 8.240 nan 0.000 0.523 117 T N 1.481 116.187 114.554 0.255 0.000 2.724 117 T HA 0.823 5.173 4.350 -0.000 0.000 0.274 117 T C -0.457 174.418 174.700 0.291 0.000 0.984 117 T CA -0.757 61.475 62.100 0.219 0.000 1.024 117 T CB 1.707 70.690 68.868 0.192 0.000 1.320 117 T HN 0.782 nan 8.240 nan 0.000 0.555 118 A N 0.780 123.720 122.820 0.199 0.000 2.556 118 A HA 0.836 5.156 4.320 -0.000 0.000 0.294 118 A C -3.091 174.523 177.584 0.049 0.000 1.091 118 A CA -1.843 50.291 52.037 0.160 0.000 0.704 118 A CB 0.919 20.017 19.000 0.163 0.000 1.300 118 A HN 0.522 nan 8.150 nan 0.000 0.406 119 P HA 0.332 nan 4.420 nan 0.000 0.271 119 P C -0.580 176.652 177.300 -0.113 0.000 1.218 119 P CA 0.116 63.145 63.100 -0.118 0.000 0.780 119 P CB 0.959 32.494 31.700 -0.275 0.000 0.901 120 S N 1.353 116.950 115.700 -0.171 0.000 2.498 120 S HA 0.311 4.781 4.470 -0.000 0.000 0.324 120 S C -0.255 173.948 174.600 -0.662 0.000 1.071 120 S CA -0.639 57.356 58.200 -0.341 0.000 1.113 120 S CB 0.463 63.489 63.200 -0.289 0.000 0.976 120 S HN 0.107 nan 8.310 nan 0.000 0.462 121 V N 4.936 124.555 119.914 -0.492 0.000 2.408 121 V HA 0.228 4.348 4.120 -0.000 0.000 0.267 121 V C -0.800 175.072 176.094 -0.370 0.000 1.047 121 V CA -0.270 61.787 62.300 -0.405 0.000 0.937 121 V CB -0.372 31.324 31.823 -0.212 0.000 0.999 121 V HN 0.902 nan 8.190 nan 0.000 0.472 122 Y N 4.549 124.845 120.300 -0.008 0.000 2.635 122 Y HA 0.375 4.925 4.550 -0.000 0.000 0.373 122 Y C -1.259 174.649 175.900 0.014 0.000 1.000 122 Y CA -2.164 55.940 58.100 0.007 0.000 1.219 122 Y CB -0.274 38.193 38.460 0.011 0.000 1.294 122 Y HN 0.590 nan 8.280 nan 0.000 0.612 136 V N 0.361 120.266 119.914 -0.014 0.000 3.232 136 V HA 0.636 4.756 4.120 -0.000 0.000 0.303 136 V C 0.540 176.575 176.094 -0.099 0.000 1.311 136 V CA -0.572 61.704 62.300 -0.041 0.000 1.061 136 V CB 1.652 33.463 31.823 -0.021 0.000 1.085 136 V HN 1.194 nan 8.190 nan 0.000 0.447 137 T N 0.775 115.261 114.554 -0.114 0.000 3.092 137 T HA 0.594 4.944 4.350 -0.000 0.000 0.374 137 T C -0.200 174.348 174.700 -0.253 0.000 1.190 137 T CA 0.360 62.366 62.100 -0.157 0.000 1.021 137 T CB 0.492 69.291 68.868 -0.114 0.000 1.556 137 T HN 0.464 nan 8.240 nan 0.000 0.540 138 L N -1.912 119.160 121.223 -0.252 0.000 2.973 138 L HA 0.701 5.041 4.340 -0.000 0.000 0.232 138 L C -0.316 176.488 176.870 -0.111 0.000 1.017 138 L CA 0.467 55.139 54.840 -0.280 0.000 1.367 138 L CB 0.679 42.495 42.059 -0.404 0.000 1.609 138 L HN 1.137 nan 8.230 nan 0.000 0.445 139 G N -1.575 107.262 108.800 0.062 0.000 2.353 139 G HA2 0.374 4.334 3.960 -0.000 0.000 0.308 139 G HA3 0.374 4.334 3.960 -0.000 0.000 0.308 139 G C -1.660 173.472 174.900 0.387 0.000 1.418 139 G CA -0.030 45.232 45.100 0.270 0.000 0.966 139 G HN 1.213 nan 8.290 nan 0.000 0.638 140 c N 1.429 120.180 118.600 0.252 0.000 2.777 140 c HA 0.512 5.081 4.570 -0.000 0.000 0.229 140 c C 0.444 174.526 174.090 -0.015 0.000 1.210 140 c CA -0.477 55.879 56.329 0.046 0.000 0.959 140 c CB -1.641 40.737 42.510 -0.220 0.000 1.835 140 c HN 1.288 nan 8.230 nan 0.000 0.690 141 L N 2.243 123.497 121.223 0.050 0.000 2.484 141 L HA 0.402 4.742 4.340 -0.000 0.000 0.297 141 L C -0.071 176.786 176.870 -0.022 0.000 1.292 141 L CA 1.359 56.232 54.840 0.054 0.000 0.827 141 L CB 0.651 42.795 42.059 0.142 0.000 1.077 141 L HN 0.396 nan 8.230 nan 0.000 0.560 142 V N 1.410 121.328 119.914 0.007 0.000 3.120 142 V HA 0.638 4.758 4.120 -0.000 0.000 0.303 142 V C -1.105 175.037 176.094 0.080 0.000 1.238 142 V CA -0.875 61.400 62.300 -0.040 0.000 1.008 142 V CB 2.217 34.016 31.823 -0.040 0.000 1.064 142 V HN 0.829 nan 8.190 nan 0.000 0.434 143 K N 1.670 122.119 120.400 0.081 0.000 2.570 143 K HA 0.609 4.929 4.320 -0.000 0.000 0.256 143 K C -0.468 176.209 176.600 0.127 0.000 0.939 143 K CA 0.511 56.880 56.287 0.136 0.000 0.833 143 K CB 1.711 34.320 32.500 0.182 0.000 1.318 143 K HN 1.819 nan 8.250 nan 0.000 0.433 144 G N 3.687 112.545 108.800 0.096 0.000 2.799 144 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.271 144 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.271 144 G C -1.081 173.918 174.900 0.166 0.000 1.067 144 G CA 0.375 45.525 45.100 0.084 0.000 1.251 144 G HN 0.994 nan 8.290 nan 0.000 0.560 145 Y N -1.561 118.788 120.300 0.082 0.000 2.689 145 Y HA 0.849 5.398 4.550 -0.000 0.000 0.333 145 Y C 0.215 176.304 175.900 0.315 0.000 1.190 145 Y CA -1.583 56.549 58.100 0.054 0.000 1.063 145 Y CB 0.912 39.193 38.460 -0.298 0.000 1.294 145 Y HN 0.275 nan 8.280 nan 0.000 0.466 146 F N -0.042 120.106 119.950 0.330 0.000 1.901 146 F HA 0.505 5.032 4.527 -0.000 0.000 0.239 146 F C -2.335 173.688 175.800 0.372 0.000 1.133 146 F CA -0.625 57.590 58.000 0.358 0.000 1.271 146 F CB -0.021 39.108 39.000 0.215 0.000 1.652 146 F HN 0.344 nan 8.300 nan 0.000 0.543 147 P HA 0.021 nan 4.420 nan 0.000 0.262 147 P C -0.654 176.817 177.300 0.284 0.000 1.199 147 P CA 0.637 63.947 63.100 0.351 0.000 0.763 147 P CB 0.369 32.221 31.700 0.253 0.000 0.790 148 E N 4.811 125.053 120.200 0.071 0.000 2.341 148 E HA 0.161 4.510 4.350 -0.000 0.000 0.279 148 E C -1.805 174.793 176.600 -0.003 0.000 1.395 148 E CA -1.457 54.915 56.400 -0.047 0.000 1.648 148 E CB -0.215 29.251 29.700 -0.389 0.000 1.524 148 E HN 0.378 nan 8.360 nan 0.000 0.462 149 P HA 0.360 nan 4.420 nan 0.000 0.288 149 P C -0.487 176.813 177.300 -0.000 0.000 1.333 149 P CA -0.401 62.717 63.100 0.030 0.000 0.806 149 P CB 0.742 32.453 31.700 0.019 0.000 2.004 150 V N -3.047 116.860 119.914 -0.012 0.000 3.216 150 V HA 0.109 4.229 4.120 -0.000 0.000 0.466 150 V C -0.769 175.263 176.094 -0.104 0.000 0.700 150 V CA -0.112 62.100 62.300 -0.147 0.000 1.975 150 V CB -0.855 30.697 31.823 -0.451 0.000 2.427 150 V HN 0.894 nan 8.190 nan 0.000 0.489 151 T N 2.542 117.021 114.554 -0.124 0.000 3.888 151 T HA 0.320 4.669 4.350 -0.000 0.000 0.274 151 T C -0.991 173.641 174.700 -0.113 0.000 0.639 151 T CA 0.089 62.136 62.100 -0.088 0.000 1.047 151 T CB 0.076 68.909 68.868 -0.057 0.000 1.111 151 T HN 1.007 nan 8.240 nan 0.000 0.497 152 L N 3.855 125.001 121.223 -0.128 0.000 2.467 152 L HA 0.694 5.034 4.340 -0.000 0.000 0.270 152 L C -0.268 176.514 176.870 -0.145 0.000 1.205 152 L CA 0.551 55.272 54.840 -0.198 0.000 0.828 152 L CB 0.784 42.705 42.059 -0.230 0.000 1.101 152 L HN 0.789 nan 8.230 nan 0.000 0.479 153 T N 1.821 116.245 114.554 -0.217 0.000 3.634 153 T HA 0.095 4.445 4.350 -0.000 0.000 0.319 153 T C -0.837 173.821 174.700 -0.071 0.000 0.773 153 T CA -0.571 61.485 62.100 -0.073 0.000 1.085 153 T CB -0.109 68.733 68.868 -0.042 0.000 1.025 153 T HN 0.452 nan 8.240 nan 0.000 0.483 154 W N 3.433 124.731 121.300 -0.004 0.000 2.505 154 W HA 0.095 4.754 4.660 -0.000 0.000 0.332 154 W C 1.197 177.721 176.519 0.008 0.000 1.434 154 W CA 0.669 58.014 57.345 0.000 0.000 1.320 154 W CB -0.543 28.914 29.460 -0.004 0.000 1.363 154 W HN 0.954 nan 8.180 nan 0.000 0.565 155 N N 2.739 121.540 118.700 0.168 0.000 2.758 155 N HA -0.324 4.416 4.740 -0.000 0.000 0.248 155 N C 0.932 176.485 175.510 0.071 0.000 1.076 155 N CA 0.529 53.651 53.050 0.120 0.000 0.696 155 N CB -0.517 38.061 38.487 0.151 0.000 0.979 155 N HN 0.514 nan 8.380 nan 0.000 0.550 156 S N -1.786 113.933 115.700 0.031 0.000 4.139 156 S HA -0.276 4.194 4.470 -0.000 0.000 0.603 156 S C 0.907 175.532 174.600 0.041 0.000 1.897 156 S CA 1.637 59.847 58.200 0.017 0.000 4.241 156 S CB -1.495 61.712 63.200 0.013 0.000 0.221 156 S HN 0.985 nan 8.310 nan 0.000 0.488 157 G N 0.213 109.036 108.800 0.038 0.000 3.814 157 G HA2 0.539 4.499 3.960 -0.000 0.000 0.293 157 G HA3 0.539 4.499 3.960 -0.000 0.000 0.293 157 G C 0.675 175.605 174.900 0.050 0.000 1.243 157 G CA 0.825 45.950 45.100 0.042 0.000 1.053 157 G HN 0.509 nan 8.290 nan 0.000 0.562 158 S N -0.201 115.541 115.700 0.069 0.000 2.612 158 S HA 0.248 4.717 4.470 -0.000 0.000 0.193 158 S C 0.884 175.527 174.600 0.071 0.000 0.898 158 S CA -0.295 57.945 58.200 0.067 0.000 0.872 158 S CB -0.227 63.018 63.200 0.077 0.000 0.843 158 S HN 0.238 nan 8.310 nan 0.000 0.611 159 L N 2.950 124.234 121.223 0.102 0.000 2.499 159 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 159 L C 1.020 177.934 176.870 0.074 0.000 1.195 159 L CA -0.049 54.837 54.840 0.077 0.000 0.882 159 L CB 0.959 43.074 42.059 0.092 0.000 1.133 159 L HN 0.500 nan 8.230 nan 0.000 0.483 160 S N 0.038 115.753 115.700 0.025 0.000 2.830 160 S HA 0.094 4.564 4.470 -0.000 0.000 0.249 160 S C 0.654 175.241 174.600 -0.022 0.000 1.084 160 S CA -0.241 57.969 58.200 0.017 0.000 0.852 160 S CB 0.592 63.798 63.200 0.010 0.000 0.802 160 S HN 0.505 nan 8.310 nan 0.000 0.481 161 S N -0.402 115.269 115.700 -0.048 0.000 2.718 161 S HA 0.593 5.063 4.470 -0.000 0.000 0.300 161 S C 1.071 175.599 174.600 -0.119 0.000 1.117 161 S CA 0.350 58.500 58.200 -0.083 0.000 1.002 161 S CB 0.853 64.016 63.200 -0.062 0.000 1.092 161 S HN 1.495 nan 8.310 nan 0.000 0.542 162 G N 0.237 108.954 108.800 -0.138 0.000 2.205 162 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.261 162 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.261 162 G C 0.101 174.895 174.900 -0.177 0.000 0.980 162 G CA 0.283 45.307 45.100 -0.127 0.000 0.632 162 G HN 1.053 nan 8.290 nan 0.000 0.533 163 V N 3.347 123.125 119.914 -0.227 0.000 2.223 163 V HA 0.220 4.340 4.120 -0.000 0.000 0.249 163 V C 0.527 176.540 176.094 -0.134 0.000 1.233 163 V CA -0.507 61.690 62.300 -0.172 0.000 1.131 163 V CB -0.037 31.760 31.823 -0.044 0.000 1.298 163 V HN 0.366 nan 8.190 nan 0.000 0.498 164 H N 2.682 121.789 119.070 0.062 0.000 2.923 164 H HA 0.146 4.702 4.556 -0.000 0.000 0.251 164 H C 0.476 176.009 175.328 0.342 0.000 1.741 164 H CA -0.231 55.902 56.048 0.141 0.000 1.387 164 H CB 0.240 30.114 29.762 0.186 0.000 1.740 164 H HN 0.413 nan 8.280 nan 0.000 0.544 165 T N 4.594 119.346 114.554 0.331 0.000 2.978 165 T HA 0.072 4.421 4.350 -0.000 0.000 0.278 165 T C 0.861 175.775 174.700 0.357 0.000 0.945 165 T CA -0.144 62.188 62.100 0.386 0.000 1.070 165 T CB -0.708 68.317 68.868 0.261 0.000 0.948 165 T HN 0.248 nan 8.240 nan 0.000 0.617 166 F N 3.604 123.632 119.950 0.131 0.000 2.587 166 F HA 0.217 4.743 4.527 -0.000 0.000 0.327 166 F C -1.360 174.486 175.800 0.076 0.000 1.232 166 F CA -1.682 56.376 58.000 0.098 0.000 1.353 166 F CB 0.081 39.134 39.000 0.089 0.000 1.156 166 F HN 0.302 nan 8.300 nan 0.000 0.599 167 P HA 0.294 nan 4.420 nan 0.000 0.296 167 P C -1.479 175.906 177.300 0.141 0.000 1.301 167 P CA -0.697 62.477 63.100 0.122 0.000 0.862 167 P CB 1.308 33.044 31.700 0.060 0.000 1.046 168 A N 2.674 125.558 122.820 0.108 0.000 2.526 168 A HA 0.308 4.628 4.320 -0.000 0.000 0.267 168 A C 0.180 177.838 177.584 0.123 0.000 1.095 168 A CA 0.209 52.315 52.037 0.114 0.000 0.775 168 A CB -0.732 18.289 19.000 0.035 0.000 1.036 168 A HN 0.470 nan 8.150 nan 0.000 0.510 169 V N 5.164 125.166 119.914 0.146 0.000 2.769 169 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 169 V C -0.653 175.510 176.094 0.116 0.000 1.061 169 V CA -0.848 61.529 62.300 0.129 0.000 0.931 169 V CB 1.761 33.640 31.823 0.092 0.000 1.010 169 V HN 1.041 nan 8.190 nan 0.000 0.433 170 L N 3.678 124.929 121.223 0.047 0.000 2.330 170 L HA 0.850 5.189 4.340 -0.000 0.000 0.271 170 L C -0.575 176.233 176.870 -0.104 0.000 1.013 170 L CA -0.543 54.220 54.840 -0.128 0.000 0.816 170 L CB 1.373 43.129 42.059 -0.505 0.000 1.287 170 L HN 0.795 nan 8.230 nan 0.000 0.435 171 Q N 1.182 120.912 119.800 -0.117 0.000 2.271 171 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 171 Q C -0.208 175.741 176.000 -0.085 0.000 1.021 171 Q CA 0.275 56.032 55.803 -0.078 0.000 0.802 171 Q CB 1.645 30.360 28.738 -0.037 0.000 1.282 171 Q HN 1.398 nan 8.270 nan 0.000 0.431 172 S N 2.997 118.654 115.700 -0.072 0.000 3.682 172 S HA -0.228 4.242 4.470 -0.000 0.000 0.354 172 S C -0.136 174.423 174.600 -0.069 0.000 1.034 172 S CA 1.367 59.533 58.200 -0.057 0.000 1.084 172 S CB -1.979 61.198 63.200 -0.038 0.000 0.903 172 S HN 1.069 nan 8.310 nan 0.000 0.470 173 D N -1.606 118.727 120.400 -0.112 0.000 2.978 173 D HA -0.200 4.439 4.640 -0.000 0.000 0.205 173 D C 0.123 176.332 176.300 -0.151 0.000 1.093 173 D CA 1.685 55.630 54.000 -0.092 0.000 1.006 173 D CB -1.538 39.301 40.800 0.065 0.000 1.116 173 D HN 0.801 nan 8.370 nan 0.000 0.419 174 L N 1.393 122.522 121.223 -0.158 0.000 2.401 174 L HA 0.202 4.541 4.340 -0.000 0.000 0.283 174 L C 0.508 177.243 176.870 -0.225 0.000 1.151 174 L CA -0.322 54.441 54.840 -0.129 0.000 0.942 174 L CB -0.231 41.797 42.059 -0.051 0.000 1.283 174 L HN 0.010 nan 8.230 nan 0.000 0.442 175 Y N 1.822 121.919 120.300 -0.338 0.000 2.511 175 Y HA 0.150 4.700 4.550 -0.000 0.000 0.347 175 Y C 1.018 176.661 175.900 -0.428 0.000 1.257 175 Y CA 0.543 58.306 58.100 -0.562 0.000 1.469 175 Y CB 1.048 38.799 38.460 -1.183 0.000 1.353 175 Y HN 0.369 nan 8.280 nan 0.000 0.617 176 T N 3.313 117.879 114.554 0.021 0.000 3.579 176 T HA 0.427 4.777 4.350 -0.000 0.000 0.360 176 T C -1.780 173.035 174.700 0.191 0.000 1.285 176 T CA -0.731 61.456 62.100 0.145 0.000 1.127 176 T CB 0.257 69.174 68.868 0.082 0.000 1.244 176 T HN 0.485 nan 8.240 nan 0.000 0.476 177 L N 4.172 125.522 121.223 0.211 0.000 2.342 177 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 177 L C 0.976 177.911 176.870 0.108 0.000 0.997 177 L CA -0.759 54.182 54.840 0.169 0.000 0.838 177 L CB 1.860 44.009 42.059 0.149 0.000 1.224 177 L HN 0.576 nan 8.230 nan 0.000 0.416 178 S N 1.105 116.853 115.700 0.080 0.000 2.700 178 S HA 0.425 4.894 4.470 -0.000 0.000 0.250 178 S C 0.212 174.833 174.600 0.035 0.000 1.355 178 S CA -0.408 57.765 58.200 -0.046 0.000 0.970 178 S CB 0.687 63.694 63.200 -0.321 0.000 0.975 178 S HN 0.653 nan 8.310 nan 0.000 0.563 179 S N -0.840 114.853 115.700 -0.012 0.000 2.841 179 S HA 0.424 4.893 4.470 -0.000 0.000 0.283 179 S C -1.456 173.352 174.600 0.348 0.000 0.839 179 S CA -0.187 58.188 58.200 0.292 0.000 0.843 179 S CB -0.085 63.322 63.200 0.345 0.000 1.059 179 S HN 1.228 nan 8.310 nan 0.000 0.502 180 S N 1.759 117.646 115.700 0.312 0.000 2.596 180 S HA 0.891 5.361 4.470 -0.000 0.000 0.270 180 S C -1.219 173.000 174.600 -0.634 0.000 1.155 180 S CA -0.447 57.699 58.200 -0.091 0.000 0.827 180 S CB 1.494 64.663 63.200 -0.051 0.000 1.130 180 S HN 1.806 nan 8.310 nan 0.000 0.467 181 V N 0.482 119.901 119.914 -0.825 0.000 2.925 181 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 181 V C -1.411 174.423 176.094 -0.433 0.000 1.104 181 V CA -0.097 61.733 62.300 -0.784 0.000 0.954 181 V CB 2.194 33.227 31.823 -1.317 0.000 1.022 181 V HN 1.151 nan 8.190 nan 0.000 0.427 182 T N 5.570 119.960 114.554 -0.274 0.000 2.847 182 T HA 0.690 5.040 4.350 -0.000 0.000 0.291 182 T C -0.662 173.956 174.700 -0.136 0.000 0.998 182 T CA -0.200 61.795 62.100 -0.174 0.000 0.967 182 T CB 1.106 69.921 68.868 -0.088 0.000 0.954 182 T HN 1.303 nan 8.240 nan 0.000 0.441 183 V N 0.708 120.550 119.914 -0.120 0.000 3.130 183 V HA 0.871 4.990 4.120 -0.000 0.000 0.310 183 V C 0.353 176.435 176.094 -0.020 0.000 1.158 183 V CA -1.284 60.979 62.300 -0.062 0.000 1.029 183 V CB 1.389 33.181 31.823 -0.052 0.000 1.057 183 V HN 0.863 nan 8.190 nan 0.000 0.436 184 T N -0.113 114.446 114.554 0.008 0.000 2.855 184 T HA 0.176 4.526 4.350 -0.000 0.000 0.314 184 T C 1.221 175.962 174.700 0.067 0.000 1.077 184 T CA 0.413 62.530 62.100 0.028 0.000 1.095 184 T CB 0.769 69.653 68.868 0.027 0.000 0.987 184 T HN 1.886 nan 8.240 nan 0.000 0.546 185 S N -0.389 115.355 115.700 0.075 0.000 2.660 185 S HA 0.033 4.503 4.470 -0.000 0.000 0.223 185 S C 1.443 176.099 174.600 0.094 0.000 0.963 185 S CA 0.192 58.462 58.200 0.116 0.000 0.932 185 S CB -0.362 62.899 63.200 0.101 0.000 0.775 185 S HN 0.710 nan 8.310 nan 0.000 0.531 186 S N 1.602 117.344 115.700 0.070 0.000 2.618 186 S HA 0.268 4.737 4.470 -0.000 0.000 0.242 186 S C 0.428 175.065 174.600 0.062 0.000 0.972 186 S CA 0.166 58.397 58.200 0.052 0.000 1.004 186 S CB -0.494 62.727 63.200 0.035 0.000 0.778 186 S HN 0.754 nan 8.310 nan 0.000 0.459 187 T N -2.505 112.109 114.554 0.100 0.000 4.168 187 T HA 0.264 4.614 4.350 -0.000 0.000 0.322 187 T C -0.802 174.043 174.700 0.242 0.000 0.896 187 T CA -0.559 61.614 62.100 0.121 0.000 0.949 187 T CB -0.941 67.983 68.868 0.094 0.000 1.125 187 T HN 0.390 nan 8.240 nan 0.000 0.504 188 W N 1.637 122.940 121.300 0.006 0.000 3.979 188 W HA 0.437 5.097 4.660 -0.000 0.000 0.265 188 W C -2.913 173.612 176.519 0.010 0.000 1.273 188 W CA -1.078 56.274 57.345 0.012 0.000 1.231 188 W CB 0.844 30.311 29.460 0.011 0.000 1.236 188 W HN -0.111 nan 8.180 nan 0.000 0.564 189 P HA 0.009 nan 4.420 nan 0.000 0.256 189 P C 1.050 178.009 177.300 -0.568 0.000 1.335 189 P CA 1.176 63.411 63.100 -1.442 0.000 0.808 189 P CB 0.206 31.051 31.700 -1.425 0.000 1.305 190 S N -1.782 113.774 115.700 -0.241 0.000 2.357 190 S HA -0.061 4.409 4.470 -0.000 0.000 0.221 190 S C 0.998 175.562 174.600 -0.060 0.000 1.031 190 S CA 0.479 58.607 58.200 -0.120 0.000 0.982 190 S CB -0.669 62.499 63.200 -0.054 0.000 0.853 190 S HN 0.127 nan 8.310 nan 0.000 0.458 191 Q N 2.354 122.159 119.800 0.009 0.000 2.261 191 Q HA 0.452 4.792 4.340 -0.000 0.000 0.252 191 Q C -0.233 175.830 176.000 0.105 0.000 0.915 191 Q CA -0.153 55.684 55.803 0.056 0.000 0.915 191 Q CB 1.359 30.150 28.738 0.087 0.000 1.204 191 Q HN 0.516 nan 8.270 nan 0.000 0.421 192 S N 3.103 118.859 115.700 0.094 0.000 2.437 192 S HA 0.299 4.768 4.470 -0.000 0.000 0.304 192 S C -0.202 174.518 174.600 0.200 0.000 1.167 192 S CA -0.422 57.862 58.200 0.140 0.000 1.106 192 S CB -0.357 62.896 63.200 0.088 0.000 1.099 192 S HN 0.525 nan 8.310 nan 0.000 0.524 193 I N 4.540 125.299 120.570 0.314 0.000 2.390 193 I HA 0.264 4.434 4.170 -0.000 0.000 0.283 193 I C 0.330 176.641 176.117 0.323 0.000 1.016 193 I CA -0.398 61.077 61.300 0.290 0.000 1.151 193 I CB 1.556 39.712 38.000 0.259 0.000 1.293 193 I HN 0.611 nan 8.210 nan 0.000 0.458 194 T N 3.569 118.274 114.554 0.252 0.000 2.876 194 T HA 0.360 4.710 4.350 -0.000 0.000 0.277 194 T C -0.200 174.520 174.700 0.033 0.000 0.997 194 T CA -0.478 61.718 62.100 0.159 0.000 0.966 194 T CB 2.077 70.994 68.868 0.082 0.000 1.312 194 T HN 0.600 nan 8.240 nan 0.000 0.598 195 c N 0.385 118.888 118.600 -0.162 0.000 2.711 195 c HA 0.806 5.375 4.570 -0.000 0.000 0.410 195 c C -0.562 173.363 174.090 -0.275 0.000 1.553 195 c CA -0.336 55.715 56.329 -0.462 0.000 1.759 195 c CB 0.935 43.182 42.510 -0.439 0.000 2.077 195 c HN 0.922 nan 8.230 nan 0.000 0.483 196 N N 0.657 119.174 118.700 -0.304 0.000 3.161 196 N HA 0.146 4.886 4.740 -0.000 0.000 0.174 196 N C -0.980 174.421 175.510 -0.181 0.000 1.308 196 N CA -0.104 52.836 53.050 -0.183 0.000 1.294 196 N CB 0.188 38.602 38.487 -0.122 0.000 1.642 196 N HN 0.476 nan 8.380 nan 0.000 0.624 197 V N 0.953 120.749 119.914 -0.196 0.000 3.484 197 V HA 0.658 4.778 4.120 -0.000 0.000 0.304 197 V C 0.869 176.890 176.094 -0.122 0.000 1.116 197 V CA 0.378 62.569 62.300 -0.180 0.000 1.187 197 V CB 1.107 32.808 31.823 -0.204 0.000 1.062 197 V HN 0.616 nan 8.190 nan 0.000 0.489 198 A N 1.289 124.047 122.820 -0.104 0.000 2.547 198 A HA 0.528 4.847 4.320 -0.000 0.000 0.300 198 A C -0.889 176.689 177.584 -0.010 0.000 1.061 198 A CA -0.505 51.500 52.037 -0.053 0.000 0.808 198 A CB 0.843 19.811 19.000 -0.052 0.000 1.304 198 A HN 1.014 nan 8.150 nan 0.000 0.393 199 H N 4.722 123.724 119.070 -0.114 0.000 2.761 199 H HA 0.296 4.851 4.556 -0.000 0.000 0.263 199 H C -2.301 172.993 175.328 -0.057 0.000 1.292 199 H CA -1.783 54.196 56.048 -0.116 0.000 1.540 199 H CB 1.528 31.200 29.762 -0.151 0.000 1.569 199 H HN 0.346 nan 8.280 nan 0.000 0.510 200 P HA -0.248 nan 4.420 nan 0.000 0.219 200 P C 1.270 178.399 177.300 -0.284 0.000 1.149 200 P CA 1.959 64.941 63.100 -0.198 0.000 0.835 200 P CB 0.226 31.853 31.700 -0.123 0.000 0.778 201 A N 0.147 122.625 122.820 -0.570 0.000 1.823 201 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 201 A C 2.381 179.822 177.584 -0.239 0.000 1.227 201 A CA 2.692 54.483 52.037 -0.409 0.000 0.616 201 A CB -1.628 17.083 19.000 -0.482 0.000 0.874 201 A HN 0.328 nan 8.150 nan 0.000 0.455 202 S N -1.374 114.194 115.700 -0.221 0.000 2.507 202 S HA 0.097 4.567 4.470 -0.000 0.000 0.235 202 S C 0.610 175.194 174.600 -0.026 0.000 0.988 202 S CA 0.964 59.158 58.200 -0.011 0.000 0.944 202 S CB -0.549 62.739 63.200 0.147 0.000 0.762 202 S HN 1.166 nan 8.310 nan 0.000 0.526 203 S N 0.908 116.555 115.700 -0.088 0.000 3.978 203 S HA -0.103 4.367 4.470 -0.000 0.000 0.402 203 S C -0.057 174.535 174.600 -0.012 0.000 0.927 203 S CA 0.607 58.776 58.200 -0.052 0.000 1.197 203 S CB -2.261 60.918 63.200 -0.035 0.000 0.855 203 S HN 0.790 nan 8.310 nan 0.000 0.524 204 T N 2.226 116.787 114.554 0.012 0.000 2.902 204 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 204 T C -0.030 174.667 174.700 -0.005 0.000 1.009 204 T CA -0.583 61.530 62.100 0.022 0.000 1.051 204 T CB 1.701 70.604 68.868 0.059 0.000 0.999 204 T HN 0.262 nan 8.240 nan 0.000 0.474 205 K N 1.879 122.268 120.400 -0.018 0.000 2.553 205 K HA 0.633 4.953 4.320 -0.000 0.000 0.250 205 K C -1.221 175.355 176.600 -0.039 0.000 0.953 205 K CA -0.594 55.672 56.287 -0.034 0.000 0.800 205 K CB 1.987 34.469 32.500 -0.030 0.000 1.243 205 K HN 0.542 nan 8.250 nan 0.000 0.435 206 V N -1.403 118.476 119.914 -0.058 0.000 3.103 206 V HA 0.677 4.796 4.120 -0.000 0.000 0.311 206 V C -0.997 175.056 176.094 -0.068 0.000 1.322 206 V CA -0.875 61.389 62.300 -0.059 0.000 1.063 206 V CB 2.361 34.141 31.823 -0.072 0.000 1.090 206 V HN 0.748 nan 8.190 nan 0.000 0.462 207 D N 0.000 120.365 120.400 -0.058 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 207 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683