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 1upi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKARELDVPG AWEITPTIHV DSRGLFFEWL TDHGFRAFAG HSLDVRQVNC DATA SEQUENCE SVSSAGVLRG LHFAQLPPSQ AKYVTCVSGS VFDVVVDIRE GSPTFGRWDS DATA SEQUENCE VLLDDQDRRT IYVSEGLAHG FLALQDNSTV MYLXSAEYNP QREHTIXATD DATA SEQUENCE PTLAVDWPLV DGAAPSLSDR DAAAPSFEDV RASGLLPRWE QTQRFIGEMR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 K N 2.993 123.406 120.400 0.021 0.000 2.416 2 K HA 0.627 4.947 4.320 0.000 0.000 0.283 2 K C -0.833 175.749 176.600 -0.029 0.000 1.037 2 K CA 0.237 56.527 56.287 0.004 0.000 0.995 2 K CB 0.832 33.330 32.500 -0.004 0.000 0.938 2 K HN 0.585 nan 8.250 nan 0.000 0.475 3 A N 5.299 128.093 122.820 -0.042 0.000 2.335 3 A HA 0.402 4.722 4.320 0.000 0.000 0.304 3 A C -1.025 176.571 177.584 0.020 0.000 1.118 3 A CA -0.879 51.077 52.037 -0.137 0.000 0.757 3 A CB 0.927 19.696 19.000 -0.385 0.000 1.188 3 A HN 0.889 nan 8.150 nan 0.000 0.460 4 R N 2.680 123.217 120.500 0.062 0.000 2.409 4 R HA 0.352 4.693 4.340 0.000 0.000 0.313 4 R C -0.595 175.746 176.300 0.069 0.000 0.953 4 R CA -0.340 55.803 56.100 0.071 0.000 0.849 4 R CB 1.028 31.328 30.300 -0.000 0.000 1.171 4 R HN 0.865 nan 8.270 nan 0.000 0.458 5 E N 4.148 124.342 120.200 -0.010 0.000 2.414 5 E HA 0.029 4.379 4.350 0.000 0.000 0.263 5 E C -0.264 176.157 176.600 -0.298 0.000 1.000 5 E CA -0.123 56.009 56.400 -0.447 0.000 0.914 5 E CB 0.713 30.121 29.700 -0.487 0.000 0.948 5 E HN 0.473 nan 8.360 nan 0.000 0.444 6 L N 3.292 124.300 121.223 -0.358 0.000 2.482 6 L HA 0.047 4.387 4.340 0.000 0.000 0.242 6 L C 1.146 177.879 176.870 -0.229 0.000 1.210 6 L CA -0.636 54.063 54.840 -0.235 0.000 0.819 6 L CB 0.346 42.287 42.059 -0.197 0.000 1.203 6 L HN 0.635 nan 8.230 nan 0.000 0.495 7 D N -0.245 120.036 120.400 -0.199 0.000 2.263 7 D HA -0.051 4.590 4.640 0.000 0.000 0.208 7 D C 0.332 176.522 176.300 -0.183 0.000 0.971 7 D CA 0.840 54.724 54.000 -0.193 0.000 0.867 7 D CB 0.010 40.674 40.800 -0.226 0.000 0.929 7 D HN 0.039 nan 8.370 nan 0.000 0.492 8 V N 3.032 122.840 119.914 -0.176 0.000 2.353 8 V HA 0.171 4.291 4.120 0.000 0.000 0.264 8 V C -2.133 173.856 176.094 -0.175 0.000 1.049 8 V CA -1.631 60.586 62.300 -0.137 0.000 0.896 8 V CB 0.984 32.756 31.823 -0.084 0.000 1.025 8 V HN -0.107 nan 8.190 nan 0.000 0.475 9 P HA 0.226 nan 4.420 nan 0.000 0.266 9 P C 1.012 178.223 177.300 -0.148 0.000 1.195 9 P CA 1.116 64.121 63.100 -0.159 0.000 0.768 9 P CB 0.683 32.391 31.700 0.014 0.000 0.838 10 G N 1.084 109.608 108.800 -0.460 0.000 2.176 10 G HA2 -0.064 3.896 3.960 0.000 0.000 0.253 10 G HA3 -0.064 3.896 3.960 0.000 0.000 0.253 10 G C 0.183 174.954 174.900 -0.215 0.000 0.979 10 G CA -0.011 44.944 45.100 -0.242 0.000 0.641 10 G HN 0.867 nan 8.290 nan 0.000 0.530 11 A N -0.224 122.321 122.820 -0.459 0.000 2.355 11 A HA 0.770 5.090 4.320 0.000 0.000 0.317 11 A C -0.500 176.914 177.584 -0.284 0.000 1.094 11 A CA -0.612 51.346 52.037 -0.132 0.000 0.764 11 A CB 1.339 20.297 19.000 -0.070 0.000 1.230 11 A HN 0.631 nan 8.150 nan 0.000 0.448 12 W N 0.857 122.165 121.300 0.014 0.000 2.915 12 W HA 0.375 5.035 4.660 0.001 0.000 0.337 12 W C -0.317 176.115 176.519 -0.146 0.000 1.102 12 W CA -0.389 56.884 57.345 -0.119 0.000 1.224 12 W CB 1.840 31.090 29.460 -0.350 0.000 1.416 12 W HN 0.854 nan 8.180 nan 0.000 0.503 13 E N 3.058 123.292 120.200 0.057 0.000 2.146 13 E HA 0.306 4.656 4.350 0.000 0.000 0.282 13 E C -0.869 175.692 176.600 -0.064 0.000 0.989 13 E CA -0.306 56.083 56.400 -0.018 0.000 0.799 13 E CB 0.890 30.566 29.700 -0.040 0.000 1.088 13 E HN 0.204 nan 8.360 nan 0.000 0.397 14 I N 3.897 124.413 120.570 -0.091 0.000 2.377 14 I HA 0.234 4.404 4.170 0.000 0.000 0.293 14 I C -0.084 176.005 176.117 -0.045 0.000 0.987 14 I CA -0.576 60.666 61.300 -0.096 0.000 1.185 14 I CB 1.530 39.477 38.000 -0.089 0.000 1.341 14 I HN 0.458 nan 8.210 nan 0.000 0.455 15 T N 7.698 122.229 114.554 -0.037 0.000 2.786 15 T HA 0.421 4.772 4.350 0.000 0.000 0.283 15 T C -2.414 172.267 174.700 -0.032 0.000 0.992 15 T CA -1.243 60.828 62.100 -0.049 0.000 0.954 15 T CB 1.994 70.828 68.868 -0.056 0.000 0.934 15 T HN 0.400 nan 8.240 nan 0.000 0.440 16 P HA 0.270 nan 4.420 nan 0.000 0.276 16 P C -0.608 176.644 177.300 -0.080 0.000 1.252 16 P CA -0.457 62.629 63.100 -0.024 0.000 0.802 16 P CB 0.569 32.213 31.700 -0.093 0.000 1.035 17 T N 2.190 116.721 114.554 -0.039 0.000 2.727 17 T HA 0.380 4.731 4.350 0.000 0.000 0.298 17 T C 0.422 174.994 174.700 -0.214 0.000 0.942 17 T CA -0.053 61.970 62.100 -0.129 0.000 0.997 17 T CB -0.584 68.222 68.868 -0.103 0.000 0.917 17 T HN 0.192 nan 8.240 nan 0.000 0.487 18 I N 4.568 124.999 120.570 -0.231 0.000 2.315 18 I HA 0.235 4.405 4.170 0.000 0.000 0.291 18 I C 0.388 176.416 176.117 -0.148 0.000 1.006 18 I CA -0.786 60.426 61.300 -0.146 0.000 1.265 18 I CB 0.699 38.602 38.000 -0.161 0.000 1.387 18 I HN 0.486 nan 8.210 nan 0.000 0.475 19 H N 6.134 125.320 119.070 0.194 0.000 2.594 19 H HA 0.397 4.953 4.556 0.000 0.000 0.304 19 H C -0.578 174.850 175.328 0.166 0.000 1.068 19 H CA -0.414 55.749 56.048 0.192 0.000 1.308 19 H CB 1.708 31.638 29.762 0.281 0.000 1.409 19 H HN 0.222 nan 8.280 nan 0.000 0.460 20 V N 4.806 124.842 119.914 0.204 0.000 2.513 20 V HA 0.215 4.335 4.120 0.000 0.000 0.299 20 V C 0.054 176.222 176.094 0.123 0.000 1.035 20 V CA -0.544 61.840 62.300 0.141 0.000 0.889 20 V CB 1.773 33.646 31.823 0.083 0.000 0.988 20 V HN 0.891 nan 8.190 nan 0.000 0.440 21 D N 1.839 122.301 120.400 0.103 0.000 2.825 21 D HA 0.213 4.853 4.640 0.000 0.000 0.327 21 D C 0.948 177.282 176.300 0.056 0.000 1.277 21 D CA 0.170 54.214 54.000 0.073 0.000 0.950 21 D CB 0.856 41.697 40.800 0.068 0.000 1.438 21 D HN 0.371 nan 8.370 nan 0.000 0.526 22 S N -0.592 115.132 115.700 0.041 0.000 2.419 22 S HA -0.164 4.306 4.470 0.000 0.000 0.233 22 S C 1.564 176.184 174.600 0.034 0.000 1.016 22 S CA 0.832 59.052 58.200 0.032 0.000 0.974 22 S CB -0.481 62.733 63.200 0.023 0.000 0.786 22 S HN 0.495 nan 8.310 nan 0.000 0.492 23 R N 1.335 121.859 120.500 0.039 0.000 2.193 23 R HA 0.355 4.695 4.340 0.000 0.000 0.213 23 R C 1.511 177.843 176.300 0.054 0.000 1.055 23 R CA 0.611 56.736 56.100 0.041 0.000 0.995 23 R CB -0.126 30.196 30.300 0.037 0.000 0.893 23 R HN 0.590 nan 8.270 nan 0.000 0.459 24 G N 0.256 109.098 108.800 0.069 0.000 2.249 24 G HA2 0.055 4.015 3.960 0.000 0.000 0.089 24 G HA3 0.055 4.015 3.960 0.000 0.000 0.089 24 G C -1.815 173.154 174.900 0.114 0.000 1.206 24 G CA -0.422 44.726 45.100 0.081 0.000 1.190 24 G HN 0.120 nan 8.290 nan 0.000 0.454 25 L N -2.179 119.135 121.223 0.152 0.000 2.359 25 L HA 1.006 5.346 4.340 0.000 0.000 0.256 25 L C -0.845 176.221 176.870 0.327 0.000 1.026 25 L CA -1.220 53.753 54.840 0.221 0.000 0.828 25 L CB 1.953 44.120 42.059 0.180 0.000 1.406 25 L HN 1.182 nan 8.230 nan 0.000 0.413 26 F N 1.854 121.946 119.950 0.237 0.000 2.601 26 F HA 0.884 5.411 4.527 0.001 0.000 0.309 26 F C -1.669 174.386 175.800 0.424 0.000 1.089 26 F CA -0.819 57.321 58.000 0.232 0.000 0.940 26 F CB 2.044 41.130 39.000 0.143 0.000 1.273 26 F HN 0.710 nan 8.300 nan 0.000 0.450 27 F N 0.884 120.352 119.950 -0.804 0.000 2.686 27 F HA 0.607 5.134 4.527 0.000 0.000 0.311 27 F C -1.753 173.551 175.800 -0.826 0.000 1.128 27 F CA -1.302 56.320 58.000 -0.630 0.000 0.946 27 F CB 1.178 40.057 39.000 -0.202 0.000 1.336 27 F HN 0.450 nan 8.300 nan 0.000 0.457 28 E N 1.613 121.673 120.200 -0.232 0.000 2.130 28 E HA 0.063 4.413 4.350 0.000 0.000 0.284 28 E C -0.568 176.148 176.600 0.192 0.000 1.018 28 E CA -0.512 55.827 56.400 -0.101 0.000 0.817 28 E CB 1.149 30.900 29.700 0.084 0.000 1.078 28 E HN 0.758 nan 8.360 nan 0.000 0.396 29 W N 5.356 126.597 121.300 -0.097 0.000 2.408 29 W HA 0.050 4.710 4.660 0.000 0.000 0.311 29 W C -0.141 176.542 176.519 0.273 0.000 1.190 29 W CA 0.678 58.121 57.345 0.165 0.000 1.321 29 W CB 0.135 29.635 29.460 0.066 0.000 1.143 29 W HN 0.441 nan 8.180 nan 0.000 0.501 30 L N 1.299 122.521 121.223 -0.001 0.000 2.381 30 L HA 0.553 4.893 4.340 0.000 0.000 0.268 30 L C -0.390 176.373 176.870 -0.178 0.000 0.997 30 L CA -0.333 54.354 54.840 -0.254 0.000 0.818 30 L CB 1.945 43.561 42.059 -0.738 0.000 1.310 30 L HN -0.054 nan 8.230 nan 0.000 0.416 31 T N -1.097 113.329 114.554 -0.213 0.000 2.900 31 T HA 0.296 4.646 4.350 0.000 0.000 0.295 31 T C 0.305 174.822 174.700 -0.305 0.000 1.044 31 T CA -0.427 61.516 62.100 -0.263 0.000 0.995 31 T CB 1.629 70.247 68.868 -0.417 0.000 1.072 31 T HN 0.687 nan 8.240 nan 0.000 0.473 32 D N 0.218 120.482 120.400 -0.227 0.000 2.117 32 D HA -0.235 4.405 4.640 0.000 0.000 0.197 32 D C 1.922 178.141 176.300 -0.136 0.000 0.987 32 D CA 2.067 55.957 54.000 -0.184 0.000 0.829 32 D CB -0.102 40.627 40.800 -0.118 0.000 0.961 32 D HN 0.809 nan 8.370 nan 0.000 0.460 33 H N -1.316 117.717 119.070 -0.062 0.000 2.357 33 H HA 0.032 4.589 4.556 0.000 0.000 0.301 33 H C 2.117 177.405 175.328 -0.067 0.000 1.082 33 H CA 1.455 57.469 56.048 -0.057 0.000 1.342 33 H CB -0.822 28.923 29.762 -0.028 0.000 1.389 33 H HN 0.239 nan 8.280 nan 0.000 0.511 34 G N 0.538 109.034 108.800 -0.506 0.000 2.402 34 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 34 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 34 G C 1.643 176.418 174.900 -0.209 0.000 1.162 34 G CA 0.571 45.525 45.100 -0.244 0.000 0.777 34 G HN 0.433 nan 8.290 nan 0.000 0.539 35 F N 1.475 121.145 119.950 -0.468 0.000 2.075 35 F HA 0.024 4.551 4.527 0.000 0.000 0.297 35 F C 2.923 178.094 175.800 -1.049 0.000 1.113 35 F CA 1.588 59.071 58.000 -0.861 0.000 1.218 35 F CB -0.129 38.408 39.000 -0.772 0.000 0.984 35 F HN -0.037 nan 8.300 nan 0.000 0.472 36 R N 0.106 120.352 120.500 -0.423 0.000 2.139 36 R HA -0.191 4.149 4.340 0.000 0.000 0.243 36 R C 2.386 178.404 176.300 -0.469 0.000 1.145 36 R CA 1.147 57.007 56.100 -0.400 0.000 0.976 36 R CB -0.819 29.379 30.300 -0.170 0.000 0.866 36 R HN 0.427 nan 8.270 nan 0.000 0.449 37 A N 1.039 123.631 122.820 -0.380 0.000 1.933 37 A HA -0.188 4.133 4.320 0.000 0.000 0.218 37 A C 1.887 179.325 177.584 -0.244 0.000 1.175 37 A CA 1.569 53.477 52.037 -0.215 0.000 0.628 37 A CB -0.488 18.471 19.000 -0.069 0.000 0.814 37 A HN 0.501 nan 8.150 nan 0.000 0.444 38 F N -1.926 117.741 119.950 -0.471 0.000 2.505 38 F HA 0.559 5.086 4.527 0.000 0.000 0.289 38 F C 1.978 177.281 175.800 -0.830 0.000 1.101 38 F CA 0.385 58.014 58.000 -0.618 0.000 1.446 38 F CB -0.474 38.044 39.000 -0.803 0.000 1.123 38 F HN 0.111 nan 8.300 nan 0.000 0.564 39 A N 0.421 122.324 122.820 -1.528 0.000 2.147 39 A HA 0.488 4.808 4.320 0.000 0.000 0.211 39 A C 2.117 179.342 177.584 -0.599 0.000 1.160 39 A CA 0.659 51.949 52.037 -1.244 0.000 0.781 39 A CB -1.253 16.519 19.000 -2.047 0.000 0.842 39 A HN 1.095 nan 8.150 nan 0.000 0.475 40 G N -0.753 107.759 108.800 -0.481 0.000 2.189 40 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 40 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 40 G C 0.117 174.966 174.900 -0.085 0.000 0.975 40 G CA 1.525 46.511 45.100 -0.189 0.000 0.644 40 G HN 1.767 nan 8.290 nan 0.000 0.537 41 H N -2.668 116.323 119.070 -0.132 0.000 2.948 41 H HA 0.796 5.352 4.556 0.000 0.000 0.315 41 H C -0.378 174.965 175.328 0.025 0.000 1.360 41 H CA -0.316 55.703 56.048 -0.049 0.000 1.125 41 H CB 0.466 30.214 29.762 -0.024 0.000 1.844 41 H HN 0.124 nan 8.280 nan 0.000 0.529 42 S N 0.453 116.221 115.700 0.113 0.000 2.562 42 S HA 0.263 4.733 4.470 0.000 0.000 0.275 42 S C -0.441 174.102 174.600 -0.096 0.000 1.281 42 S CA -0.736 57.437 58.200 -0.046 0.000 1.045 42 S CB 0.538 63.693 63.200 -0.075 0.000 0.962 42 S HN 0.570 nan 8.310 nan 0.000 0.503 43 L N 3.454 124.266 121.223 -0.685 0.000 2.369 43 L HA 0.266 4.606 4.340 0.000 0.000 0.279 43 L C -0.192 176.464 176.870 -0.357 0.000 1.108 43 L CA -0.013 54.389 54.840 -0.729 0.000 0.852 43 L CB 0.291 41.393 42.059 -1.595 0.000 1.169 43 L HN 0.487 nan 8.230 nan 0.000 0.452 44 D N 4.406 124.719 120.400 -0.145 0.000 2.453 44 D HA 0.115 4.755 4.640 0.000 0.000 0.223 44 D C -0.619 175.635 176.300 -0.078 0.000 1.183 44 D CA -0.217 53.729 54.000 -0.090 0.000 0.933 44 D CB 0.368 41.155 40.800 -0.021 0.000 1.038 44 D HN 0.284 nan 8.370 nan 0.000 0.513 45 V N 6.143 125.984 119.914 -0.122 0.000 2.397 45 V HA 0.142 4.263 4.120 0.000 0.000 0.262 45 V C 1.660 177.733 176.094 -0.036 0.000 1.047 45 V CA 0.121 62.369 62.300 -0.087 0.000 1.003 45 V CB 0.531 32.276 31.823 -0.130 0.000 1.037 45 V HN 0.467 nan 8.190 nan 0.000 0.480 46 R N 2.999 123.498 120.500 -0.002 0.000 2.308 46 R HA 0.255 4.595 4.340 0.000 0.000 0.202 46 R C 0.504 176.819 176.300 0.024 0.000 0.898 46 R CA 0.069 56.176 56.100 0.013 0.000 1.046 46 R CB 0.810 31.125 30.300 0.024 0.000 1.026 46 R HN 0.759 nan 8.270 nan 0.000 0.512 47 Q N 0.226 120.045 119.800 0.032 0.000 2.479 47 Q HA 0.333 4.674 4.340 0.000 0.000 0.276 47 Q C -2.040 173.993 176.000 0.056 0.000 0.989 47 Q CA -0.551 55.277 55.803 0.041 0.000 0.864 47 Q CB 2.680 31.444 28.738 0.044 0.000 1.444 47 Q HN -0.084 nan 8.270 nan 0.000 0.388 48 V N 3.051 123.006 119.914 0.068 0.000 2.525 48 V HA 0.571 4.691 4.120 0.000 0.000 0.299 48 V C -0.878 175.279 176.094 0.105 0.000 1.034 48 V CA -0.890 61.482 62.300 0.120 0.000 0.863 48 V CB 1.859 33.774 31.823 0.153 0.000 0.999 48 V HN 0.729 nan 8.190 nan 0.000 0.423 49 N N 1.663 120.436 118.700 0.121 0.000 2.362 49 N HA 0.747 5.487 4.740 0.000 0.000 0.299 49 N C -1.193 174.493 175.510 0.292 0.000 1.170 49 N CA -0.346 52.747 53.050 0.072 0.000 0.825 49 N CB 2.013 40.364 38.487 -0.226 0.000 1.299 49 N HN 0.822 nan 8.380 nan 0.000 0.502 50 C N 1.028 120.475 119.300 0.245 0.000 2.608 50 C HA 0.803 5.263 4.460 0.000 0.000 0.325 50 C C -0.668 174.477 174.990 0.257 0.000 1.147 50 C CA -0.391 58.794 59.018 0.278 0.000 1.359 50 C CB -0.216 27.614 27.740 0.149 0.000 1.912 50 C HN 0.809 nan 8.230 nan 0.000 0.466 51 S N 4.169 120.047 115.700 0.297 0.000 2.568 51 S HA 0.893 5.363 4.470 0.000 0.000 0.293 51 S C -1.264 173.426 174.600 0.151 0.000 1.089 51 S CA -0.607 57.736 58.200 0.238 0.000 0.945 51 S CB 1.578 65.000 63.200 0.370 0.000 1.077 51 S HN 0.874 nan 8.310 nan 0.000 0.485 52 V N 1.770 121.756 119.914 0.120 0.000 2.540 52 V HA 0.720 4.840 4.120 0.000 0.000 0.302 52 V C -0.345 175.811 176.094 0.103 0.000 1.035 52 V CA -0.486 61.866 62.300 0.087 0.000 0.873 52 V CB 1.596 33.451 31.823 0.054 0.000 0.992 52 V HN 1.004 nan 8.190 nan 0.000 0.428 53 S N 2.168 117.934 115.700 0.110 0.000 2.526 53 S HA 0.652 5.122 4.470 0.000 0.000 0.293 53 S C -0.034 174.612 174.600 0.077 0.000 1.092 53 S CA -0.680 57.589 58.200 0.116 0.000 0.980 53 S CB 2.048 65.371 63.200 0.206 0.000 1.048 53 S HN 0.962 nan 8.310 nan 0.000 0.483 54 S N 1.671 117.403 115.700 0.052 0.000 2.669 54 S HA 0.754 5.225 4.470 0.000 0.000 0.270 54 S C 0.373 174.995 174.600 0.037 0.000 1.225 54 S CA -0.809 57.413 58.200 0.036 0.000 0.991 54 S CB 0.576 63.788 63.200 0.020 0.000 0.987 54 S HN 0.995 nan 8.310 nan 0.000 0.552 55 A N 0.138 122.975 122.820 0.028 0.000 2.546 55 A HA 0.487 4.807 4.320 0.000 0.000 0.243 55 A C 1.535 179.125 177.584 0.010 0.000 1.063 55 A CA 0.177 52.230 52.037 0.026 0.000 0.757 55 A CB -1.538 17.472 19.000 0.018 0.000 0.991 55 A HN 2.407 nan 8.150 nan 0.000 0.503 56 G N 1.052 109.857 108.800 0.008 0.000 2.179 56 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 56 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 56 G C 0.282 175.144 174.900 -0.064 0.000 0.977 56 G CA 0.146 45.229 45.100 -0.028 0.000 0.641 56 G HN 1.407 nan 8.290 nan 0.000 0.533 57 V N 1.268 121.156 119.914 -0.043 0.000 2.555 57 V HA 0.527 4.647 4.120 0.000 0.000 0.286 57 V C 0.725 176.711 176.094 -0.180 0.000 1.044 57 V CA 0.068 62.314 62.300 -0.089 0.000 1.026 57 V CB 1.665 33.468 31.823 -0.033 0.000 0.981 57 V HN 0.400 nan 8.190 nan 0.000 0.480 58 L N 6.993 128.039 121.223 -0.294 0.000 2.349 58 L HA 0.591 4.931 4.340 0.000 0.000 0.278 58 L C -0.212 176.366 176.870 -0.486 0.000 0.996 58 L CA -0.521 54.029 54.840 -0.483 0.000 0.825 58 L CB 0.994 42.671 42.059 -0.637 0.000 1.243 58 L HN 0.599 nan 8.230 nan 0.000 0.412 59 R N 4.153 124.257 120.500 -0.659 0.000 2.387 59 R HA 0.827 5.167 4.340 0.000 0.000 0.314 59 R C -0.313 175.665 176.300 -0.537 0.000 0.958 59 R CA -0.550 55.249 56.100 -0.501 0.000 0.846 59 R CB 1.830 31.797 30.300 -0.555 0.000 1.147 59 R HN 0.832 nan 8.270 nan 0.000 0.447 60 G N 1.861 110.321 108.800 -0.567 0.000 2.369 60 G HA2 0.042 4.002 3.960 0.000 0.000 0.307 60 G HA3 0.042 4.002 3.960 0.000 0.000 0.307 60 G C -1.696 172.885 174.900 -0.530 0.000 1.327 60 G CA -1.114 43.470 45.100 -0.859 0.000 0.963 60 G HN 0.341 nan 8.290 nan 0.000 0.590 61 L N 1.732 122.758 121.223 -0.329 0.000 2.272 61 L HA 0.533 4.873 4.340 0.000 0.000 0.289 61 L C -0.154 176.648 176.870 -0.113 0.000 1.032 61 L CA -1.025 53.667 54.840 -0.247 0.000 0.810 61 L CB 1.353 43.411 42.059 -0.000 0.000 1.205 61 L HN 0.523 nan 8.230 nan 0.000 0.422 62 H N 3.761 122.956 119.070 0.209 0.000 2.499 62 H HA 0.626 5.182 4.556 0.000 0.000 0.340 62 H C -0.601 174.951 175.328 0.374 0.000 1.148 62 H CA -0.615 55.572 56.048 0.231 0.000 1.215 62 H CB 1.954 31.818 29.762 0.169 0.000 1.529 62 H HN 0.468 nan 8.280 nan 0.000 0.510 63 F N -0.773 119.365 119.950 0.314 0.000 2.685 63 F HA 0.799 5.326 4.527 -0.000 0.000 0.315 63 F C -1.519 174.399 175.800 0.197 0.000 1.126 63 F CA -1.334 56.812 58.000 0.244 0.000 0.950 63 F CB 1.105 40.240 39.000 0.225 0.000 1.360 63 F HN 0.581 nan 8.300 nan 0.000 0.469 64 A N 1.375 124.327 122.820 0.220 0.000 2.371 64 A HA 0.594 4.914 4.320 0.000 0.000 0.311 64 A C -1.047 176.671 177.584 0.223 0.000 1.068 64 A CA -0.906 51.164 52.037 0.056 0.000 0.744 64 A CB 1.202 20.226 19.000 0.041 0.000 1.239 64 A HN 0.844 nan 8.150 nan 0.000 0.435 65 Q N 0.417 120.309 119.800 0.153 0.000 2.349 65 Q HA 0.204 4.544 4.340 0.000 0.000 0.287 65 Q C -0.536 175.502 176.000 0.064 0.000 1.044 65 Q CA 0.067 55.993 55.803 0.204 0.000 0.918 65 Q CB 0.710 29.545 28.738 0.162 0.000 1.242 65 Q HN 0.626 nan 8.270 nan 0.000 0.405 66 L N 4.551 125.794 121.223 0.034 0.000 2.350 66 L HA 0.426 4.766 4.340 0.000 0.000 0.275 66 L C -2.133 174.684 176.870 -0.088 0.000 1.099 66 L CA -1.348 53.419 54.840 -0.122 0.000 0.808 66 L CB 0.722 42.705 42.059 -0.127 0.000 1.149 66 L HN 0.543 nan 8.230 nan 0.000 0.442 67 P HA 0.490 nan 4.420 nan 0.000 0.285 67 P C -2.635 174.580 177.300 -0.141 0.000 1.285 67 P CA -1.458 61.456 63.100 -0.310 0.000 0.854 67 P CB 0.813 32.416 31.700 -0.162 0.000 1.180 68 P HA 0.049 nan 4.420 nan 0.000 0.262 68 P C 0.553 177.641 177.300 -0.354 0.000 1.304 68 P CA 0.218 63.136 63.100 -0.304 0.000 0.859 68 P CB 0.096 31.851 31.700 0.091 0.000 1.310 69 S N -0.082 115.502 115.700 -0.194 0.000 3.245 69 S HA -0.265 4.205 4.470 0.000 0.000 0.631 69 S C -0.228 174.386 174.600 0.022 0.000 2.821 69 S CA 1.048 59.214 58.200 -0.056 0.000 3.266 69 S CB -1.325 61.846 63.200 -0.048 0.000 0.314 69 S HN 0.473 nan 8.310 nan 0.000 1.621 70 Q N 0.237 120.088 119.800 0.086 0.000 2.759 70 Q HA 0.563 4.903 4.340 0.000 0.000 0.225 70 Q C -0.763 175.333 176.000 0.160 0.000 0.823 70 Q CA 0.196 56.072 55.803 0.121 0.000 0.828 70 Q CB 1.049 29.853 28.738 0.109 0.000 1.425 70 Q HN 1.148 nan 8.270 nan 0.000 0.449 71 A N 3.376 126.315 122.820 0.199 0.000 2.407 71 A HA 0.536 4.856 4.320 0.000 0.000 0.248 71 A C -0.646 177.088 177.584 0.249 0.000 1.082 71 A CA 0.089 52.261 52.037 0.226 0.000 0.785 71 A CB 0.522 19.774 19.000 0.420 0.000 1.020 71 A HN 0.640 nan 8.150 nan 0.000 0.489 72 K N 0.482 121.008 120.400 0.209 0.000 2.427 72 K HA 0.408 4.728 4.320 0.000 0.000 0.252 72 K C -1.933 174.933 176.600 0.442 0.000 0.931 72 K CA -0.328 56.122 56.287 0.271 0.000 0.793 72 K CB 2.299 34.880 32.500 0.135 0.000 1.211 72 K HN 0.649 nan 8.250 nan 0.000 0.426 73 Y N 2.467 122.970 120.300 0.338 0.000 2.376 73 Y HA 0.369 4.919 4.550 0.000 0.000 0.326 73 Y C -1.294 174.825 175.900 0.365 0.000 0.970 73 Y CA -0.756 57.559 58.100 0.358 0.000 1.248 73 Y CB 1.013 39.556 38.460 0.139 0.000 1.117 73 Y HN 0.258 nan 8.280 nan 0.000 0.476 74 V N 5.305 125.350 119.914 0.219 0.000 2.495 74 V HA 0.633 4.753 4.120 0.000 0.000 0.298 74 V C -0.189 175.976 176.094 0.120 0.000 1.031 74 V CA -0.552 61.858 62.300 0.183 0.000 0.871 74 V CB 1.705 33.520 31.823 -0.013 0.000 0.988 74 V HN 0.768 nan 8.190 nan 0.000 0.432 75 T N 3.078 117.659 114.554 0.045 0.000 2.883 75 T HA 0.434 4.784 4.350 0.000 0.000 0.301 75 T C -1.263 173.255 174.700 -0.303 0.000 1.158 75 T CA -0.332 61.683 62.100 -0.142 0.000 1.007 75 T CB 1.645 70.360 68.868 -0.254 0.000 1.186 75 T HN 0.855 nan 8.240 nan 0.000 0.499 76 C N 3.938 123.075 119.300 -0.272 0.000 2.303 76 C HA 0.706 5.166 4.460 0.000 0.000 0.326 76 C C 1.535 176.396 174.990 -0.214 0.000 1.285 76 C CA -0.300 58.564 59.018 -0.257 0.000 1.675 76 C CB -0.715 26.898 27.740 -0.213 0.000 2.289 76 C HN 0.756 nan 8.230 nan 0.000 0.512 77 V N 3.329 123.126 119.914 -0.195 0.000 3.643 77 V HA 0.391 4.511 4.120 0.000 0.000 0.280 77 V C 0.424 176.466 176.094 -0.087 0.000 1.351 77 V CA 0.688 62.901 62.300 -0.145 0.000 1.073 77 V CB -0.714 31.010 31.823 -0.165 0.000 0.863 77 V HN 0.962 nan 8.190 nan 0.000 0.436 78 S N -1.060 114.591 115.700 -0.082 0.000 2.535 78 S HA 0.758 5.228 4.470 0.000 0.000 0.272 78 S C 0.053 174.625 174.600 -0.046 0.000 1.149 78 S CA 0.363 58.533 58.200 -0.050 0.000 0.888 78 S CB 1.356 64.536 63.200 -0.032 0.000 1.110 78 S HN 2.095 nan 8.310 nan 0.000 0.463 79 G N 1.884 110.666 108.800 -0.030 0.000 2.553 79 G HA2 0.239 4.200 3.960 0.000 0.000 0.242 79 G HA3 0.239 4.200 3.960 0.000 0.000 0.242 79 G C -0.147 174.738 174.900 -0.025 0.000 1.277 79 G CA 0.310 45.399 45.100 -0.019 0.000 0.910 79 G HN 2.562 nan 8.290 nan 0.000 0.576 80 S N -1.790 113.905 115.700 -0.007 0.000 2.537 80 S HA 0.842 5.312 4.470 0.000 0.000 0.271 80 S C -0.637 173.987 174.600 0.040 0.000 1.148 80 S CA 0.433 58.634 58.200 0.002 0.000 0.868 80 S CB 1.684 64.897 63.200 0.022 0.000 1.115 80 S HN 2.456 nan 8.310 nan 0.000 0.461 81 V N -0.283 119.655 119.914 0.040 0.000 2.925 81 V HA 0.862 4.983 4.120 0.000 0.000 0.311 81 V C -1.192 175.027 176.094 0.209 0.000 1.104 81 V CA -1.139 61.245 62.300 0.141 0.000 0.954 81 V CB 1.624 33.466 31.823 0.031 0.000 1.022 81 V HN 1.082 nan 8.190 nan 0.000 0.427 82 F N 4.006 124.063 119.950 0.179 0.000 2.350 82 F HA 0.554 5.081 4.527 -0.000 0.000 0.365 82 F C 0.053 176.011 175.800 0.263 0.000 1.122 82 F CA -0.173 57.932 58.000 0.176 0.000 1.139 82 F CB 0.563 39.670 39.000 0.178 0.000 1.220 82 F HN 0.855 nan 8.300 nan 0.000 0.499 83 D N 5.662 125.999 120.400 -0.104 0.000 2.193 83 D HA 0.379 5.019 4.640 0.000 0.000 0.244 83 D C -1.248 174.966 176.300 -0.145 0.000 1.064 83 D CA -0.151 53.875 54.000 0.043 0.000 0.845 83 D CB 2.112 42.970 40.800 0.097 0.000 1.148 83 D HN 0.331 nan 8.370 nan 0.000 0.464 84 V N 3.834 123.751 119.914 0.005 0.000 2.555 84 V HA 0.343 4.463 4.120 0.000 0.000 0.302 84 V C -0.026 176.130 176.094 0.103 0.000 1.038 84 V CA -0.862 61.408 62.300 -0.049 0.000 0.887 84 V CB 1.911 33.564 31.823 -0.283 0.000 0.991 84 V HN 0.398 nan 8.190 nan 0.000 0.434 85 V N 6.206 126.188 119.914 0.114 0.000 2.555 85 V HA 0.708 4.828 4.120 0.000 0.000 0.302 85 V C -0.726 175.433 176.094 0.108 0.000 1.038 85 V CA -0.221 62.161 62.300 0.137 0.000 0.887 85 V CB 2.128 34.019 31.823 0.114 0.000 0.991 85 V HN 0.642 nan 8.190 nan 0.000 0.434 86 V N 5.429 125.388 119.914 0.076 0.000 2.448 86 V HA 0.417 4.537 4.120 0.000 0.000 0.295 86 V C -0.338 175.745 176.094 -0.018 0.000 1.025 86 V CA -0.704 61.600 62.300 0.006 0.000 0.859 86 V CB 1.776 33.543 31.823 -0.093 0.000 0.988 86 V HN 0.916 nan 8.190 nan 0.000 0.431 87 D N 4.511 124.880 120.400 -0.052 0.000 2.359 87 D HA 0.187 4.828 4.640 0.000 0.000 0.250 87 D C 0.724 176.985 176.300 -0.065 0.000 1.264 87 D CA -0.124 53.866 54.000 -0.016 0.000 0.911 87 D CB 0.806 41.596 40.800 -0.017 0.000 1.056 87 D HN 0.634 nan 8.370 nan 0.000 0.499 88 I N 0.479 121.076 120.570 0.044 0.000 3.914 88 I HA 0.300 4.470 4.170 0.000 0.000 0.333 88 I C 0.129 176.493 176.117 0.411 0.000 1.449 88 I CA -0.654 60.742 61.300 0.160 0.000 1.135 88 I CB 0.162 38.170 38.000 0.013 0.000 1.073 88 I HN -0.118 nan 8.210 nan 0.000 0.401 89 R N 2.830 123.592 120.500 0.437 0.000 2.205 89 R HA 0.307 4.648 4.340 0.000 0.000 0.342 89 R C -0.334 176.177 176.300 0.352 0.000 1.058 89 R CA -0.289 56.039 56.100 0.381 0.000 0.904 89 R CB 0.467 31.024 30.300 0.429 0.000 1.089 89 R HN 0.395 nan 8.270 nan 0.000 0.471 90 E N 1.092 121.331 120.200 0.066 0.000 2.452 90 E HA -0.019 4.332 4.350 0.000 0.000 0.261 90 E C 0.971 177.463 176.600 -0.181 0.000 0.987 90 E CA 0.899 57.033 56.400 -0.444 0.000 0.926 90 E CB 0.653 30.141 29.700 -0.354 0.000 0.934 90 E HN 0.893 nan 8.360 nan 0.000 0.452 91 G N 2.761 111.376 108.800 -0.309 0.000 2.225 91 G HA2 -0.340 3.621 3.960 0.000 0.000 0.254 91 G HA3 -0.340 3.621 3.960 0.000 0.000 0.254 91 G C 0.505 175.241 174.900 -0.273 0.000 0.988 91 G CA 0.400 45.414 45.100 -0.143 0.000 0.625 91 G HN 0.605 nan 8.290 nan 0.000 0.527 92 S N 1.403 116.920 115.700 -0.305 0.000 2.560 92 S HA 0.444 4.914 4.470 0.000 0.000 0.284 92 S C -0.077 174.199 174.600 -0.541 0.000 1.327 92 S CA -0.052 57.640 58.200 -0.847 0.000 1.055 92 S CB 1.162 64.124 63.200 -0.397 0.000 0.868 92 S HN 0.076 nan 8.310 nan 0.000 0.506 93 P HA -0.054 nan 4.420 nan 0.000 0.218 93 P C 0.827 178.003 177.300 -0.208 0.000 1.146 93 P CA 1.284 64.176 63.100 -0.345 0.000 0.813 93 P CB -0.141 31.356 31.700 -0.338 0.000 0.778 94 T N -5.639 108.785 114.554 -0.217 0.000 3.215 94 T HA 0.212 4.562 4.350 0.000 0.000 0.271 94 T C 0.110 174.785 174.700 -0.042 0.000 1.012 94 T CA -0.726 61.300 62.100 -0.123 0.000 0.899 94 T CB -1.163 67.615 68.868 -0.149 0.000 1.089 94 T HN -0.179 nan 8.240 nan 0.000 0.552 95 F N 2.968 122.837 119.950 -0.134 0.000 2.604 95 F HA 0.358 4.885 4.527 -0.000 0.000 0.393 95 F C 1.474 177.273 175.800 -0.002 0.000 1.043 95 F CA 1.275 59.253 58.000 -0.037 0.000 1.227 95 F CB -0.307 38.687 39.000 -0.011 0.000 1.016 95 F HN 0.513 nan 8.300 nan 0.000 0.556 96 G N 4.458 112.881 108.800 -0.628 0.000 2.194 96 G HA2 -0.266 3.695 3.960 0.000 0.000 0.236 96 G HA3 -0.266 3.695 3.960 0.000 0.000 0.236 96 G C 0.609 175.336 174.900 -0.289 0.000 0.987 96 G CA 0.017 44.769 45.100 -0.579 0.000 0.635 96 G HN 0.760 nan 8.290 nan 0.000 0.520 97 R N 0.052 120.439 120.500 -0.190 0.000 2.528 97 R HA 0.625 4.965 4.340 0.000 0.000 0.271 97 R C 0.358 176.629 176.300 -0.048 0.000 1.056 97 R CA -0.052 55.967 56.100 -0.135 0.000 1.117 97 R CB 0.653 30.845 30.300 -0.179 0.000 1.085 97 R HN 0.535 nan 8.270 nan 0.000 0.530 98 W N 0.367 121.549 121.300 -0.196 0.000 3.032 98 W HA 0.596 5.256 4.660 -0.000 0.000 0.341 98 W C -1.380 175.038 176.519 -0.169 0.000 1.202 98 W CA -0.750 56.482 57.345 -0.189 0.000 1.132 98 W CB 1.027 30.355 29.460 -0.219 0.000 1.465 98 W HN 0.432 nan 8.180 nan 0.000 0.576 99 D N -0.048 120.400 120.400 0.080 0.000 2.643 99 D HA 0.528 5.168 4.640 0.000 0.000 0.283 99 D C -1.392 174.957 176.300 0.082 0.000 1.242 99 D CA -0.166 53.757 54.000 -0.129 0.000 0.863 99 D CB 2.241 42.925 40.800 -0.193 0.000 1.382 99 D HN 0.495 nan 8.370 nan 0.000 0.444 100 S N -0.633 115.025 115.700 -0.070 0.000 2.595 100 S HA 0.839 5.309 4.470 0.000 0.000 0.281 100 S C -1.387 173.067 174.600 -0.243 0.000 1.117 100 S CA -0.642 57.410 58.200 -0.247 0.000 0.873 100 S CB 1.647 64.496 63.200 -0.586 0.000 1.108 100 S HN 0.279 nan 8.310 nan 0.000 0.477 101 V N 1.656 121.400 119.914 -0.283 0.000 2.760 101 V HA 0.521 4.641 4.120 0.000 0.000 0.309 101 V C -1.093 174.888 176.094 -0.188 0.000 1.077 101 V CA -0.762 61.434 62.300 -0.174 0.000 0.910 101 V CB 1.748 33.513 31.823 -0.096 0.000 1.008 101 V HN 0.938 nan 8.190 nan 0.000 0.424 102 L N 6.035 127.198 121.223 -0.099 0.000 2.283 102 L HA 0.519 4.860 4.340 0.000 0.000 0.287 102 L C -0.658 176.185 176.870 -0.044 0.000 1.073 102 L CA 0.485 55.308 54.840 -0.029 0.000 0.822 102 L CB 0.228 42.307 42.059 0.034 0.000 1.186 102 L HN 0.531 nan 8.230 nan 0.000 0.436 103 L N 5.771 126.963 121.223 -0.051 0.000 2.275 103 L HA 0.597 4.937 4.340 0.000 0.000 0.288 103 L C -0.675 176.148 176.870 -0.079 0.000 1.046 103 L CA -0.569 54.220 54.840 -0.086 0.000 0.805 103 L CB 1.292 43.274 42.059 -0.128 0.000 1.193 103 L HN 0.742 nan 8.230 nan 0.000 0.426 104 D N 0.184 120.529 120.400 -0.092 0.000 2.713 104 D HA 0.105 4.745 4.640 0.000 0.000 0.306 104 D C -0.513 175.726 176.300 -0.102 0.000 1.299 104 D CA -0.647 53.304 54.000 -0.082 0.000 0.823 104 D CB 0.686 41.459 40.800 -0.046 0.000 1.353 104 D HN 0.416 nan 8.370 nan 0.000 0.447 105 D N -1.244 119.107 120.400 -0.082 0.000 2.319 105 D HA 0.003 4.643 4.640 0.000 0.000 0.230 105 D C 1.092 177.344 176.300 -0.081 0.000 1.094 105 D CA 0.356 54.307 54.000 -0.082 0.000 0.856 105 D CB 0.391 41.159 40.800 -0.054 0.000 0.915 105 D HN 0.504 nan 8.370 nan 0.000 0.517 106 Q N 0.264 120.015 119.800 -0.082 0.000 2.240 106 Q HA -0.015 4.325 4.340 0.000 0.000 0.194 106 Q C 0.905 176.839 176.000 -0.111 0.000 0.982 106 Q CA 0.583 56.340 55.803 -0.077 0.000 0.842 106 Q CB 0.262 28.969 28.738 -0.052 0.000 0.941 106 Q HN -0.008 nan 8.270 nan 0.000 0.516 107 D N 0.036 120.366 120.400 -0.116 0.000 2.333 107 D HA 0.057 4.697 4.640 0.000 0.000 0.208 107 D C -0.181 175.988 176.300 -0.219 0.000 0.984 107 D CA 0.206 54.119 54.000 -0.145 0.000 0.873 107 D CB 0.310 41.048 40.800 -0.104 0.000 0.935 107 D HN 0.253 nan 8.370 nan 0.000 0.521 108 R N 0.947 121.311 120.500 -0.226 0.000 3.422 108 R HA -0.168 4.172 4.340 0.000 0.000 0.267 108 R C 0.058 176.211 176.300 -0.245 0.000 1.074 108 R CA 0.369 56.285 56.100 -0.307 0.000 0.718 108 R CB -1.755 28.182 30.300 -0.604 0.000 1.157 108 R HN 0.224 nan 8.270 nan 0.000 0.440 109 R N 0.017 120.425 120.500 -0.153 0.000 2.726 109 R HA 0.302 4.642 4.340 0.000 0.000 0.272 109 R C 0.341 176.609 176.300 -0.053 0.000 1.097 109 R CA 0.214 56.257 56.100 -0.095 0.000 1.198 109 R CB 0.715 30.965 30.300 -0.083 0.000 1.114 109 R HN -0.010 nan 8.270 nan 0.000 0.550 110 T N 1.048 115.585 114.554 -0.028 0.000 2.907 110 T HA 0.426 4.776 4.350 0.000 0.000 0.292 110 T C -0.778 173.876 174.700 -0.078 0.000 1.043 110 T CA -0.600 61.474 62.100 -0.044 0.000 1.003 110 T CB 1.402 70.211 68.868 -0.099 0.000 1.084 110 T HN 0.386 nan 8.240 nan 0.000 0.483 111 I N 2.676 123.214 120.570 -0.053 0.000 2.378 111 I HA 0.495 4.666 4.170 0.000 0.000 0.291 111 I C -1.471 174.701 176.117 0.091 0.000 0.992 111 I CA -1.003 60.308 61.300 0.019 0.000 1.154 111 I CB 0.785 38.808 38.000 0.038 0.000 1.315 111 I HN 0.631 nan 8.210 nan 0.000 0.448 112 Y N 7.637 127.989 120.300 0.086 0.000 2.341 112 Y HA 0.523 5.074 4.550 0.001 0.000 0.340 112 Y C -1.076 175.043 175.900 0.364 0.000 0.997 112 Y CA -0.688 57.596 58.100 0.307 0.000 1.149 112 Y CB 1.264 40.049 38.460 0.542 0.000 1.171 112 Y HN 0.257 nan 8.280 nan 0.000 0.494 113 V N 7.228 126.961 119.914 -0.301 0.000 2.334 113 V HA 0.324 4.444 4.120 0.000 0.000 0.281 113 V C 0.028 175.834 176.094 -0.479 0.000 1.016 113 V CA -0.580 61.570 62.300 -0.249 0.000 0.832 113 V CB 0.660 32.454 31.823 -0.048 0.000 0.999 113 V HN 0.917 nan 8.190 nan 0.000 0.439 114 S N 3.573 119.096 115.700 -0.295 0.000 2.652 114 S HA 0.470 4.941 4.470 0.000 0.000 0.267 114 S C -0.023 174.641 174.600 0.107 0.000 1.201 114 S CA -0.757 57.409 58.200 -0.058 0.000 0.996 114 S CB 0.675 64.061 63.200 0.310 0.000 1.054 114 S HN 0.650 nan 8.310 nan 0.000 0.561 115 E N 0.320 120.641 120.200 0.202 0.000 2.414 115 E HA 0.436 4.786 4.350 0.000 0.000 0.263 115 E C 1.184 177.870 176.600 0.142 0.000 1.000 115 E CA 1.304 57.800 56.400 0.160 0.000 0.914 115 E CB -0.111 29.674 29.700 0.141 0.000 0.948 115 E HN 1.098 nan 8.360 nan 0.000 0.444 116 G N 2.118 111.008 108.800 0.149 0.000 2.143 116 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 116 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 116 G C -0.034 174.963 174.900 0.161 0.000 0.981 116 G CA 0.004 45.203 45.100 0.165 0.000 0.665 116 G HN 0.333 nan 8.290 nan 0.000 0.528 117 L N 0.015 121.345 121.223 0.179 0.000 2.358 117 L HA 0.835 5.175 4.340 0.000 0.000 0.268 117 L C 0.735 177.740 176.870 0.225 0.000 1.032 117 L CA -0.611 54.326 54.840 0.161 0.000 0.805 117 L CB 1.818 43.961 42.059 0.139 0.000 1.253 117 L HN 0.283 nan 8.230 nan 0.000 0.452 118 A N 0.633 123.569 122.820 0.194 0.000 2.325 118 A HA 0.605 4.925 4.320 0.000 0.000 0.333 118 A C -1.148 176.602 177.584 0.277 0.000 1.155 118 A CA -0.345 51.855 52.037 0.272 0.000 0.814 118 A CB 0.947 20.066 19.000 0.198 0.000 1.206 118 A HN 0.838 nan 8.150 nan 0.000 0.482 119 H N 0.476 119.667 119.070 0.202 0.000 2.930 119 H HA 0.680 5.236 4.556 0.000 0.000 0.371 119 H C -0.506 174.928 175.328 0.177 0.000 1.169 119 H CA 0.139 56.308 56.048 0.201 0.000 1.157 119 H CB 2.077 31.992 29.762 0.254 0.000 1.789 119 H HN 1.115 nan 8.280 nan 0.000 0.547 120 G N 2.055 110.523 108.800 -0.554 0.000 2.550 120 G HA2 0.473 4.434 3.960 0.000 0.000 0.293 120 G HA3 0.473 4.434 3.960 0.000 0.000 0.293 120 G C -2.031 172.801 174.900 -0.112 0.000 1.402 120 G CA -0.495 44.305 45.100 -0.500 0.000 0.784 120 G HN 0.612 nan 8.290 nan 0.000 0.482 121 F N -1.755 118.163 119.950 -0.053 0.000 2.686 121 F HA 0.851 5.379 4.527 0.001 0.000 0.311 121 F C -1.972 173.888 175.800 0.099 0.000 1.128 121 F CA -1.534 56.561 58.000 0.158 0.000 0.946 121 F CB 1.925 40.991 39.000 0.110 0.000 1.336 121 F HN 0.574 nan 8.300 nan 0.000 0.457 122 L N 2.809 124.299 121.223 0.445 0.000 2.349 122 L HA 0.873 5.213 4.340 0.000 0.000 0.278 122 L C -0.486 176.604 176.870 0.366 0.000 0.996 122 L CA -0.718 54.262 54.840 0.233 0.000 0.825 122 L CB 1.285 43.519 42.059 0.291 0.000 1.243 122 L HN 1.027 nan 8.230 nan 0.000 0.412 123 A N 5.527 128.516 122.820 0.281 0.000 2.454 123 A HA 0.418 4.739 4.320 0.000 0.000 0.260 123 A C 0.654 178.322 177.584 0.141 0.000 1.106 123 A CA -0.144 52.037 52.037 0.240 0.000 0.780 123 A CB 0.080 19.205 19.000 0.208 0.000 1.044 123 A HN 0.935 nan 8.150 nan 0.000 0.498 124 L N 0.892 122.191 121.223 0.128 0.000 2.513 124 L HA 0.137 4.477 4.340 0.000 0.000 0.222 124 L C 1.002 177.905 176.870 0.055 0.000 1.096 124 L CA 0.550 55.443 54.840 0.088 0.000 0.857 124 L CB -0.220 41.899 42.059 0.100 0.000 1.026 124 L HN 0.747 nan 8.230 nan 0.000 0.469 125 Q N -0.920 118.912 119.800 0.053 0.000 2.528 125 Q HA 0.305 4.645 4.340 0.000 0.000 0.289 125 Q C -1.263 174.758 176.000 0.035 0.000 1.091 125 Q CA -1.003 54.821 55.803 0.034 0.000 0.797 125 Q CB 2.377 31.129 28.738 0.024 0.000 1.466 125 Q HN -0.097 nan 8.270 nan 0.000 0.436 126 D N 1.007 121.421 120.400 0.024 0.000 2.344 126 D HA 0.054 4.694 4.640 0.000 0.000 0.244 126 D C 0.031 176.344 176.300 0.022 0.000 1.134 126 D CA 0.419 54.433 54.000 0.023 0.000 0.930 126 D CB 0.441 41.251 40.800 0.016 0.000 1.175 126 D HN 0.564 nan 8.370 nan 0.000 0.437 127 N N 0.105 118.820 118.700 0.025 0.000 2.725 127 N HA -0.219 4.522 4.740 0.000 0.000 0.251 127 N C -1.299 174.219 175.510 0.014 0.000 1.031 127 N CA 0.396 53.458 53.050 0.020 0.000 0.720 127 N CB -0.810 37.685 38.487 0.012 0.000 0.930 127 N HN 0.122 nan 8.380 nan 0.000 0.543 128 S N 0.720 116.435 115.700 0.026 0.000 2.411 128 S HA 0.321 4.792 4.470 0.000 0.000 0.294 128 S C -0.022 174.574 174.600 -0.007 0.000 1.115 128 S CA -0.360 57.844 58.200 0.007 0.000 1.071 128 S CB 1.026 64.247 63.200 0.035 0.000 0.967 128 S HN 0.278 nan 8.310 nan 0.000 0.488 129 T N 3.526 118.052 114.554 -0.048 0.000 2.767 129 T HA 0.457 4.808 4.350 0.000 0.000 0.284 129 T C -0.258 174.350 174.700 -0.154 0.000 0.973 129 T CA -0.450 61.615 62.100 -0.058 0.000 0.996 129 T CB 0.964 69.805 68.868 -0.045 0.000 0.927 129 T HN 0.284 nan 8.240 nan 0.000 0.456 130 V N 4.514 124.315 119.914 -0.188 0.000 2.448 130 V HA 0.576 4.696 4.120 0.000 0.000 0.295 130 V C -0.261 175.686 176.094 -0.245 0.000 1.025 130 V CA -0.861 61.199 62.300 -0.400 0.000 0.859 130 V CB 1.674 33.023 31.823 -0.791 0.000 0.988 130 V HN 0.824 nan 8.190 nan 0.000 0.431 131 M N 6.006 125.468 119.600 -0.229 0.000 2.508 131 M HA 0.667 5.147 4.480 0.000 0.000 0.327 131 M C -1.529 174.948 176.300 0.295 0.000 1.160 131 M CA -0.284 55.076 55.300 0.100 0.000 0.980 131 M CB 1.713 34.319 32.600 0.011 0.000 1.693 131 M HN 0.625 nan 8.290 nan 0.000 0.452 132 Y N 4.076 124.575 120.300 0.333 0.000 2.401 132 Y HA 0.566 5.116 4.550 0.000 0.000 0.330 132 Y C -1.133 174.951 175.900 0.307 0.000 1.071 132 Y CA -1.631 56.696 58.100 0.378 0.000 1.049 132 Y CB 0.659 39.268 38.460 0.249 0.000 1.239 132 Y HN 0.471 nan 8.280 nan 0.000 0.437 136 A N 1.098 123.969 122.820 0.085 0.000 2.572 136 A HA 0.749 5.069 4.320 0.000 0.000 0.295 136 A C -0.776 176.844 177.584 0.060 0.000 1.072 136 A CA -0.624 51.452 52.037 0.064 0.000 0.691 136 A CB 1.199 20.233 19.000 0.057 0.000 1.291 136 A HN 0.328 nan 8.150 nan 0.000 0.404 137 E N 0.350 120.579 120.200 0.049 0.000 2.408 137 E HA 0.108 4.458 4.350 0.000 0.000 0.259 137 E C -0.778 175.874 176.600 0.087 0.000 1.110 137 E CA -0.189 56.250 56.400 0.065 0.000 0.929 137 E CB 0.444 30.173 29.700 0.047 0.000 0.971 137 E HN 0.579 nan 8.360 nan 0.000 0.438 138 Y N 2.970 123.246 120.300 -0.040 0.000 2.865 138 Y HA -0.122 4.428 4.550 0.000 0.000 0.338 138 Y C -0.324 175.538 175.900 -0.063 0.000 1.269 138 Y CA 0.244 58.307 58.100 -0.062 0.000 1.585 138 Y CB -0.079 38.343 38.460 -0.065 0.000 1.224 138 Y HN 0.345 nan 8.280 nan 0.000 0.554 139 N N 8.627 127.118 118.700 -0.347 0.000 2.690 139 N HA 0.317 5.057 4.740 0.000 0.000 0.255 139 N C -2.474 172.750 175.510 -0.477 0.000 1.195 139 N CA -2.214 50.599 53.050 -0.396 0.000 0.790 139 N CB 1.246 39.615 38.487 -0.196 0.000 1.216 139 N HN 0.247 nan 8.380 nan 0.000 0.528 140 P HA -0.179 nan 4.420 nan 0.000 0.221 140 P C 0.975 178.084 177.300 -0.319 0.000 1.145 140 P CA 1.088 63.899 63.100 -0.481 0.000 0.795 140 P CB 0.354 31.779 31.700 -0.458 0.000 0.775 141 Q N -0.008 119.623 119.800 -0.281 0.000 2.436 141 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 141 Q C 1.681 177.538 176.000 -0.238 0.000 0.965 141 Q CA 1.118 56.794 55.803 -0.211 0.000 0.910 141 Q CB -0.099 28.551 28.738 -0.147 0.000 0.980 141 Q HN 0.147 nan 8.270 nan 0.000 0.491 142 R N -0.267 120.062 120.500 -0.286 0.000 2.535 142 R HA 0.260 4.600 4.340 0.000 0.000 0.323 142 R C -0.588 175.431 176.300 -0.469 0.000 0.979 142 R CA -0.102 55.820 56.100 -0.298 0.000 1.120 142 R CB 0.918 31.129 30.300 -0.149 0.000 1.306 142 R HN 0.235 nan 8.270 nan 0.000 0.540 143 E N 0.672 120.552 120.200 -0.535 0.000 2.191 143 E HA 0.284 4.634 4.350 0.000 0.000 0.278 143 E C -0.684 175.494 176.600 -0.703 0.000 0.972 143 E CA -0.445 55.656 56.400 -0.500 0.000 0.804 143 E CB 1.367 30.924 29.700 -0.238 0.000 1.110 143 E HN 0.089 nan 8.360 nan 0.000 0.394 144 H N 0.469 119.260 119.070 -0.465 0.000 2.865 144 H HA 0.457 5.014 4.556 0.001 0.000 0.372 144 H C -0.706 174.512 175.328 -0.184 0.000 1.173 144 H CA -0.651 55.144 56.048 -0.423 0.000 1.147 144 H CB 2.283 31.562 29.762 -0.803 0.000 1.805 144 H HN 0.385 nan 8.280 nan 0.000 0.553 145 T N 2.107 116.778 114.554 0.194 0.000 2.887 145 T HA 0.580 4.931 4.350 0.000 0.000 0.288 145 T C 0.562 175.437 174.700 0.291 0.000 1.021 145 T CA -0.502 61.774 62.100 0.293 0.000 1.000 145 T CB 1.466 70.497 68.868 0.272 0.000 1.034 145 T HN 0.296 nan 8.240 nan 0.000 0.467 149 T N -0.691 113.871 114.554 0.013 0.000 3.251 149 T HA 0.360 4.710 4.350 0.000 0.000 0.259 149 T C -0.005 174.717 174.700 0.036 0.000 0.998 149 T CA 0.551 62.687 62.100 0.060 0.000 0.905 149 T CB -0.698 68.163 68.868 -0.012 0.000 1.067 149 T HN 0.347 nan 8.240 nan 0.000 0.569 150 D N 3.043 123.461 120.400 0.031 0.000 2.493 150 D HA 0.074 4.714 4.640 0.000 0.000 0.240 150 D C -0.745 175.563 176.300 0.014 0.000 1.142 150 D CA -1.427 52.592 54.000 0.032 0.000 0.872 150 D CB 1.170 41.998 40.800 0.046 0.000 1.173 150 D HN 0.077 nan 8.370 nan 0.000 0.467 151 P HA -0.087 nan 4.420 nan 0.000 0.225 151 P C 0.953 178.269 177.300 0.027 0.000 1.156 151 P CA 0.756 63.870 63.100 0.024 0.000 0.787 151 P CB 0.218 31.937 31.700 0.031 0.000 0.802 152 T N 0.819 115.405 114.554 0.053 0.000 2.737 152 T HA -0.034 4.316 4.350 0.000 0.000 0.265 152 T C 1.974 176.659 174.700 -0.025 0.000 1.038 152 T CA 1.064 63.205 62.100 0.068 0.000 1.144 152 T CB -0.756 68.238 68.868 0.209 0.000 0.866 152 T HN 0.065 nan 8.240 nan 0.000 0.434 153 L N 0.740 121.886 121.223 -0.128 0.000 2.072 153 L HA 0.156 4.496 4.340 0.000 0.000 0.205 153 L C 1.749 178.546 176.870 -0.123 0.000 1.079 153 L CA 0.668 55.370 54.840 -0.230 0.000 0.752 153 L CB -0.764 41.075 42.059 -0.367 0.000 0.906 153 L HN 0.350 nan 8.230 nan 0.000 0.436 154 A N -0.094 122.653 122.820 -0.121 0.000 2.800 154 A HA -0.137 4.183 4.320 0.000 0.000 0.292 154 A C 0.267 177.726 177.584 -0.208 0.000 1.474 154 A CA 0.113 52.105 52.037 -0.076 0.000 0.744 154 A CB -2.372 16.646 19.000 0.030 0.000 1.044 154 A HN 0.079 nan 8.150 nan 0.000 0.489 155 V N 1.287 120.843 119.914 -0.596 0.000 2.637 155 V HA 0.168 4.289 4.120 0.000 0.000 0.296 155 V C 0.641 176.206 176.094 -0.881 0.000 1.046 155 V CA 0.159 61.627 62.300 -1.386 0.000 1.066 155 V CB 1.089 31.946 31.823 -1.609 0.000 0.968 155 V HN 0.543 nan 8.190 nan 0.000 0.483 156 D N 4.430 124.365 120.400 -0.775 0.000 2.483 156 D HA 0.160 4.800 4.640 0.000 0.000 0.220 156 D C -0.392 175.606 176.300 -0.503 0.000 1.173 156 D CA -0.004 53.797 54.000 -0.333 0.000 0.964 156 D CB 0.340 41.163 40.800 0.038 0.000 1.046 156 D HN 0.482 nan 8.370 nan 0.000 0.517 157 W N 3.092 124.226 121.300 -0.276 0.000 2.266 157 W HA 0.233 4.892 4.660 -0.000 0.000 0.317 157 W C -1.452 174.837 176.519 -0.383 0.000 1.310 157 W CA -1.723 55.416 57.345 -0.343 0.000 1.207 157 W CB 0.384 29.713 29.460 -0.218 0.000 1.199 157 W HN 0.185 nan 8.180 nan 0.000 0.544 158 P HA 0.100 nan 4.420 nan 0.000 0.247 158 P C -0.310 176.929 177.300 -0.101 0.000 1.756 158 P CA -0.015 62.930 63.100 -0.257 0.000 1.117 158 P CB -0.036 31.410 31.700 -0.423 0.000 1.869 159 L N 2.194 123.388 121.223 -0.049 0.000 2.573 159 L HA 0.013 4.353 4.340 0.000 0.000 0.290 159 L C 0.800 177.652 176.870 -0.030 0.000 1.247 159 L CA 0.229 55.050 54.840 -0.031 0.000 0.876 159 L CB 0.146 42.189 42.059 -0.027 0.000 1.123 159 L HN 0.097 nan 8.230 nan 0.000 0.505 160 V N 2.868 122.768 119.914 -0.023 0.000 2.432 160 V HA 0.002 4.122 4.120 0.000 0.000 0.275 160 V C 0.350 176.435 176.094 -0.015 0.000 1.043 160 V CA -0.815 61.477 62.300 -0.014 0.000 0.925 160 V CB 1.239 33.058 31.823 -0.006 0.000 0.985 160 V HN 0.919 nan 8.190 nan 0.000 0.466 161 D N 3.417 123.810 120.400 -0.011 0.000 7.487 161 D HA -0.141 4.499 4.640 0.000 0.000 0.225 161 D C 0.456 176.750 176.300 -0.012 0.000 1.430 161 D CA 0.895 54.888 54.000 -0.011 0.000 1.103 161 D CB -0.258 40.538 40.800 -0.007 0.000 1.630 161 D HN 0.738 nan 8.370 nan 0.000 0.933 162 G N 0.103 108.894 108.800 -0.014 0.000 4.040 162 G HA2 0.549 4.510 3.960 0.000 0.000 0.328 162 G HA3 0.549 4.510 3.960 0.000 0.000 0.328 162 G C -0.359 174.529 174.900 -0.020 0.000 1.503 162 G CA -0.074 45.016 45.100 -0.017 0.000 0.909 162 G HN 0.655 nan 8.290 nan 0.000 0.495 163 A N 0.768 123.574 122.820 -0.024 0.000 2.346 163 A HA 0.967 5.287 4.320 0.000 0.000 0.313 163 A C 0.571 178.132 177.584 -0.038 0.000 1.140 163 A CA -0.141 51.879 52.037 -0.028 0.000 0.826 163 A CB 1.235 20.219 19.000 -0.025 0.000 1.332 163 A HN 1.646 nan 8.150 nan 0.000 0.457 164 A N 1.319 124.113 122.820 -0.043 0.000 2.445 164 A HA 0.578 4.898 4.320 0.000 0.000 0.242 164 A C -2.082 175.456 177.584 -0.077 0.000 1.075 164 A CA -0.911 51.090 52.037 -0.059 0.000 0.777 164 A CB -0.777 18.190 19.000 -0.055 0.000 1.013 164 A HN 0.616 nan 8.150 nan 0.000 0.493 165 P HA 0.202 nan 4.420 nan 0.000 0.272 165 P C -0.599 176.625 177.300 -0.128 0.000 1.223 165 P CA -0.133 62.879 63.100 -0.147 0.000 0.784 165 P CB 0.599 32.149 31.700 -0.249 0.000 0.923 166 S N 1.521 117.150 115.700 -0.118 0.000 2.438 166 S HA 0.500 4.970 4.470 0.000 0.000 0.293 166 S C 0.059 174.583 174.600 -0.127 0.000 1.141 166 S CA -0.442 57.699 58.200 -0.099 0.000 1.080 166 S CB 0.032 63.192 63.200 -0.067 0.000 0.978 166 S HN 0.231 nan 8.310 nan 0.000 0.479 167 L N 2.151 123.304 121.223 -0.116 0.000 2.341 167 L HA 0.557 4.897 4.340 0.000 0.000 0.267 167 L C 0.707 177.531 176.870 -0.076 0.000 1.009 167 L CA -0.706 54.062 54.840 -0.121 0.000 0.819 167 L CB 1.729 43.706 42.059 -0.137 0.000 1.323 167 L HN 0.723 nan 8.230 nan 0.000 0.425 168 S N -0.825 114.837 115.700 -0.063 0.000 2.572 168 S HA -0.003 4.467 4.470 0.000 0.000 0.267 168 S C 0.532 175.114 174.600 -0.029 0.000 1.361 168 S CA -0.243 57.936 58.200 -0.035 0.000 1.009 168 S CB 0.469 63.658 63.200 -0.018 0.000 0.888 168 S HN 0.653 nan 8.310 nan 0.000 0.553 169 D N 0.988 121.377 120.400 -0.018 0.000 2.144 169 D HA -0.059 4.581 4.640 0.000 0.000 0.199 169 D C 2.175 178.473 176.300 -0.004 0.000 0.984 169 D CA 1.390 55.383 54.000 -0.012 0.000 0.834 169 D CB -0.227 40.568 40.800 -0.008 0.000 0.955 169 D HN 0.585 nan 8.370 nan 0.000 0.465 170 R N 0.236 120.739 120.500 0.005 0.000 2.090 170 R HA -0.067 4.273 4.340 0.000 0.000 0.228 170 R C 1.521 177.841 176.300 0.033 0.000 1.110 170 R CA 0.991 57.103 56.100 0.021 0.000 0.973 170 R CB 0.046 30.361 30.300 0.025 0.000 0.869 170 R HN 0.115 nan 8.270 nan 0.000 0.440 171 D N 0.435 120.852 120.400 0.028 0.000 2.149 171 D HA -0.048 4.592 4.640 0.000 0.000 0.201 171 D C 1.659 177.943 176.300 -0.027 0.000 0.972 171 D CA 1.186 55.195 54.000 0.014 0.000 0.835 171 D CB -0.121 40.666 40.800 -0.022 0.000 0.966 171 D HN 0.194 nan 8.370 nan 0.000 0.476 172 A N 0.399 123.198 122.820 -0.035 0.000 2.067 172 A HA 0.111 4.432 4.320 0.000 0.000 0.219 172 A C 1.922 179.495 177.584 -0.019 0.000 1.158 172 A CA 1.560 53.573 52.037 -0.041 0.000 0.661 172 A CB -0.152 18.822 19.000 -0.043 0.000 0.801 172 A HN 0.191 nan 8.150 nan 0.000 0.452 173 A N -1.033 121.786 122.820 -0.001 0.000 2.500 173 A HA 0.679 4.999 4.320 0.000 0.000 0.267 173 A C 0.980 178.580 177.584 0.027 0.000 1.290 173 A CA 0.454 52.498 52.037 0.010 0.000 0.928 173 A CB -0.657 18.350 19.000 0.012 0.000 1.066 173 A HN 0.831 nan 8.150 nan 0.000 0.516 174 A N 1.857 124.697 122.820 0.032 0.000 2.445 174 A HA 0.534 4.854 4.320 0.000 0.000 0.242 174 A C -1.761 175.861 177.584 0.063 0.000 1.075 174 A CA -0.828 51.245 52.037 0.060 0.000 0.777 174 A CB -0.254 18.788 19.000 0.070 0.000 1.013 174 A HN 0.367 nan 8.150 nan 0.000 0.493 175 P HA 0.206 nan 4.420 nan 0.000 0.274 175 P C 0.071 177.430 177.300 0.098 0.000 1.256 175 P CA -0.213 62.932 63.100 0.076 0.000 0.795 175 P CB 0.604 32.350 31.700 0.077 0.000 1.038 176 S N 0.081 115.833 115.700 0.088 0.000 2.603 176 S HA 0.089 4.559 4.470 0.000 0.000 0.268 176 S C 1.060 175.759 174.600 0.164 0.000 1.317 176 S CA -0.510 57.759 58.200 0.115 0.000 1.012 176 S CB -0.005 63.246 63.200 0.085 0.000 0.926 176 S HN 0.395 nan 8.310 nan 0.000 0.539 177 F N 1.713 121.683 119.950 0.032 0.000 2.120 177 F HA -0.090 4.438 4.527 0.002 0.000 0.300 177 F C 2.261 178.085 175.800 0.038 0.000 1.095 177 F CA 2.067 60.083 58.000 0.026 0.000 1.249 177 F CB -0.523 38.469 39.000 -0.013 0.000 0.995 177 F HN 0.712 nan 8.300 nan 0.000 0.480 178 E N 0.120 120.301 120.200 -0.031 0.000 2.106 178 E HA -0.180 4.171 4.350 0.000 0.000 0.192 178 E C 1.930 178.476 176.600 -0.089 0.000 0.984 178 E CA 1.271 57.597 56.400 -0.124 0.000 0.806 178 E CB -0.542 29.147 29.700 -0.018 0.000 0.750 178 E HN 0.489 nan 8.360 nan 0.000 0.458 179 D N 0.717 121.103 120.400 -0.023 0.000 2.104 179 D HA -0.129 4.511 4.640 0.000 0.000 0.194 179 D C 2.181 178.463 176.300 -0.030 0.000 0.994 179 D CA 0.919 54.912 54.000 -0.013 0.000 0.830 179 D CB -0.241 40.570 40.800 0.019 0.000 0.959 179 D HN 0.027 nan 8.370 nan 0.000 0.452 180 V N 1.105 121.006 119.914 -0.021 0.000 2.295 180 V HA -0.198 3.922 4.120 0.000 0.000 0.246 180 V C 2.607 178.650 176.094 -0.085 0.000 1.049 180 V CA 1.368 63.659 62.300 -0.014 0.000 1.024 180 V CB -0.429 31.458 31.823 0.106 0.000 0.648 180 V HN 0.136 nan 8.190 nan 0.000 0.447 181 R N 0.160 120.536 120.500 -0.207 0.000 2.083 181 R HA -0.185 4.155 4.340 0.000 0.000 0.237 181 R C 2.244 178.473 176.300 -0.118 0.000 1.137 181 R CA 1.857 57.829 56.100 -0.212 0.000 0.951 181 R CB -0.534 29.562 30.300 -0.339 0.000 0.851 181 R HN 0.526 nan 8.270 nan 0.000 0.434 182 A N -0.389 122.370 122.820 -0.100 0.000 2.119 182 A HA -0.022 4.299 4.320 0.000 0.000 0.217 182 A C 1.890 179.448 177.584 -0.043 0.000 1.153 182 A CA 1.071 53.071 52.037 -0.062 0.000 0.692 182 A CB -0.012 18.959 19.000 -0.048 0.000 0.799 182 A HN 0.266 nan 8.150 nan 0.000 0.458 183 S N -1.049 114.625 115.700 -0.043 0.000 2.603 183 S HA 0.309 4.779 4.470 0.000 0.000 0.220 183 S C 1.448 176.032 174.600 -0.027 0.000 0.967 183 S CA 0.656 58.837 58.200 -0.032 0.000 0.920 183 S CB -0.222 62.956 63.200 -0.036 0.000 0.773 183 S HN 1.474 nan 8.310 nan 0.000 0.529 184 G N 1.375 110.157 108.800 -0.030 0.000 2.203 184 G HA2 -0.269 3.692 3.960 0.000 0.000 0.263 184 G HA3 -0.269 3.692 3.960 0.000 0.000 0.263 184 G C 0.519 175.422 174.900 0.005 0.000 1.012 184 G CA 0.485 45.575 45.100 -0.016 0.000 0.749 184 G HN 0.544 nan 8.290 nan 0.000 0.512 185 L N -0.666 120.557 121.223 -0.000 0.000 2.567 185 L HA 0.349 4.689 4.340 0.000 0.000 0.225 185 L C 1.622 178.585 176.870 0.156 0.000 1.119 185 L CA -0.116 54.751 54.840 0.045 0.000 0.871 185 L CB 0.012 42.001 42.059 -0.118 0.000 1.036 185 L HN 0.230 nan 8.230 nan 0.000 0.459 186 L N 0.816 122.066 121.223 0.044 0.000 2.397 186 L HA 0.212 4.553 4.340 0.000 0.000 0.271 186 L C -1.951 174.941 176.870 0.036 0.000 1.148 186 L CA -1.901 52.917 54.840 -0.038 0.000 0.825 186 L CB 0.121 42.168 42.059 -0.019 0.000 1.117 186 L HN -0.196 nan 8.230 nan 0.000 0.456 187 P HA 0.097 nan 4.420 nan 0.000 0.269 187 P C -0.953 176.403 177.300 0.093 0.000 1.215 187 P CA -0.246 62.905 63.100 0.085 0.000 0.780 187 P CB 0.463 32.222 31.700 0.098 0.000 0.898 188 R N 2.067 122.621 120.500 0.090 0.000 2.255 188 R HA 0.074 4.414 4.340 0.000 0.000 0.326 188 R C 1.259 177.661 176.300 0.172 0.000 0.986 188 R CA -0.457 55.709 56.100 0.110 0.000 0.847 188 R CB 0.277 30.618 30.300 0.069 0.000 1.111 188 R HN 0.800 nan 8.270 nan 0.000 0.452 189 W N 4.736 126.054 121.300 0.030 0.000 2.290 189 W HA -0.344 4.316 4.660 0.000 0.000 0.323 189 W C 1.042 177.593 176.519 0.054 0.000 1.260 189 W CA 2.145 59.520 57.345 0.051 0.000 1.266 189 W CB 0.179 29.663 29.460 0.039 0.000 1.149 189 W HN 0.736 nan 8.180 nan 0.000 0.482 190 E N -0.311 119.925 120.200 0.060 0.000 2.058 190 E HA -0.312 4.039 4.350 0.000 0.000 0.194 190 E C 2.386 178.927 176.600 -0.098 0.000 0.997 190 E CA 1.843 58.198 56.400 -0.075 0.000 0.801 190 E CB -0.439 29.298 29.700 0.062 0.000 0.746 190 E HN 0.147 nan 8.360 nan 0.000 0.450 191 Q N -0.349 119.440 119.800 -0.019 0.000 2.172 191 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 191 Q C 2.289 178.300 176.000 0.019 0.000 0.964 191 Q CA 1.829 57.639 55.803 0.011 0.000 0.855 191 Q CB -0.101 28.658 28.738 0.036 0.000 0.918 191 Q HN 0.482 nan 8.270 nan 0.000 0.444 192 T N -1.373 113.173 114.554 -0.014 0.000 2.821 192 T HA -0.108 4.243 4.350 0.000 0.000 0.267 192 T C 1.748 176.433 174.700 -0.025 0.000 1.046 192 T CA 0.782 62.893 62.100 0.019 0.000 1.139 192 T CB -0.071 68.823 68.868 0.043 0.000 0.871 192 T HN 0.093 nan 8.240 nan 0.000 0.454 193 Q N 1.137 120.779 119.800 -0.264 0.000 2.084 193 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 193 Q C 2.621 178.539 176.000 -0.136 0.000 0.978 193 Q CA 1.342 56.939 55.803 -0.344 0.000 0.844 193 Q CB -0.305 27.994 28.738 -0.731 0.000 0.898 193 Q HN 0.620 nan 8.270 nan 0.000 0.426 194 R N -0.577 119.870 120.500 -0.089 0.000 2.092 194 R HA -0.092 4.248 4.340 0.000 0.000 0.231 194 R C 2.151 178.470 176.300 0.031 0.000 1.119 194 R CA 1.039 57.125 56.100 -0.024 0.000 0.970 194 R CB -0.349 29.948 30.300 -0.005 0.000 0.864 194 R HN 0.180 nan 8.270 nan 0.000 0.440 195 F N 1.313 121.227 119.950 -0.059 0.000 2.146 195 F HA -0.115 4.413 4.527 0.001 0.000 0.298 195 F C 1.905 177.670 175.800 -0.058 0.000 1.096 195 F CA 1.332 59.306 58.000 -0.043 0.000 1.275 195 F CB -0.026 38.963 39.000 -0.019 0.000 1.008 195 F HN -0.119 nan 8.300 nan 0.000 0.480 196 I N -0.020 120.616 120.570 0.110 0.000 2.394 196 I HA -0.174 3.996 4.170 0.000 0.000 0.251 196 I C 2.660 178.734 176.117 -0.071 0.000 1.136 196 I CA 1.199 62.509 61.300 0.017 0.000 1.425 196 I CB -1.118 36.988 38.000 0.176 0.000 1.079 196 I HN 0.298 nan 8.210 nan 0.000 0.425 197 G N 1.406 110.173 108.800 -0.055 0.000 2.408 197 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 197 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 197 G C 1.439 176.278 174.900 -0.101 0.000 1.150 197 G CA 0.950 46.018 45.100 -0.054 0.000 0.776 197 G HN 0.532 nan 8.290 nan 0.000 0.542 198 E N 0.425 120.526 120.200 -0.165 0.000 2.204 198 E HA -0.019 4.331 4.350 0.000 0.000 0.194 198 E C 2.245 178.697 176.600 -0.246 0.000 0.989 198 E CA 0.816 57.100 56.400 -0.194 0.000 0.824 198 E CB -0.434 29.140 29.700 -0.209 0.000 0.756 198 E HN 0.453 nan 8.360 nan 0.000 0.477 199 M N 0.236 119.627 119.600 -0.348 0.000 2.200 199 M HA 0.042 4.522 4.480 0.000 0.000 0.265 199 M C 2.432 178.639 176.300 -0.155 0.000 1.066 199 M CA 1.560 56.652 55.300 -0.346 0.000 1.127 199 M CB -0.350 31.864 32.600 -0.642 0.000 1.379 199 M HN 0.302 nan 8.290 nan 0.000 0.420 200 R N 1.004 121.455 120.500 -0.082 0.000 0.606 200 R HA 0.548 4.888 4.340 0.000 0.000 0.045 200 R C 0.830 177.124 176.300 -0.010 0.000 0.455 200 R CA 0.824 56.938 56.100 0.024 0.000 2.173 200 R CB -1.298 29.035 30.300 0.054 0.000 0.492 200 R HN 0.483 nan 8.270 nan 0.000 0.806 201 G N 0.000 108.796 108.800 -0.007 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 nan 45.100 nan 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925