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 2vdk_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.006 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.813 40.800 0.023 0.000 0.688 2 I N 1.231 121.798 120.570 -0.005 0.000 2.452 2 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 2 I C 0.101 176.206 176.117 -0.019 0.000 1.079 2 I CA -0.494 60.791 61.300 -0.025 0.000 1.387 2 I CB 0.505 38.472 38.000 -0.055 0.000 1.404 2 I HN 0.156 nan 8.210 nan 0.000 0.522 3 L N 8.785 130.001 121.223 -0.011 0.000 2.290 3 L HA 0.352 4.692 4.340 -0.000 0.000 0.284 3 L C -0.285 176.581 176.870 -0.007 0.000 1.078 3 L CA 0.159 55.005 54.840 0.011 0.000 0.815 3 L CB 0.650 42.730 42.059 0.035 0.000 1.162 3 L HN 0.455 nan 8.230 nan 0.000 0.435 4 M N 4.642 124.248 119.600 0.010 0.000 2.066 4 M HA 0.308 4.788 4.480 -0.000 0.000 0.340 4 M C -0.386 175.956 176.300 0.071 0.000 1.053 4 M CA -0.169 55.134 55.300 0.006 0.000 0.983 4 M CB 0.707 33.290 32.600 -0.028 0.000 1.520 4 M HN 0.507 nan 8.290 nan 0.000 0.428 5 T N 3.250 117.869 114.554 0.107 0.000 2.753 5 T HA 0.362 4.712 4.350 -0.000 0.000 0.297 5 T C 0.028 174.819 174.700 0.151 0.000 0.981 5 T CA -0.416 61.767 62.100 0.138 0.000 0.956 5 T CB 1.197 70.167 68.868 0.169 0.000 0.936 5 T HN 0.529 nan 8.240 nan 0.000 0.463 6 Q N 2.121 122.005 119.800 0.139 0.000 2.256 6 Q HA 0.599 4.939 4.340 -0.000 0.000 0.257 6 Q C -0.995 175.082 176.000 0.128 0.000 0.936 6 Q CA -0.469 55.431 55.803 0.161 0.000 0.903 6 Q CB 0.879 29.720 28.738 0.172 0.000 1.263 6 Q HN 0.629 nan 8.270 nan 0.000 0.440 7 S N 4.231 120.009 115.700 0.131 0.000 2.548 7 S HA 0.567 5.037 4.470 -0.000 0.000 0.276 7 S C -2.666 171.975 174.600 0.069 0.000 1.129 7 S CA -0.990 57.260 58.200 0.084 0.000 0.931 7 S CB 1.922 65.161 63.200 0.064 0.000 1.068 7 S HN 0.562 nan 8.310 nan 0.000 0.480 8 P HA 0.298 nan 4.420 nan 0.000 0.278 8 P C 0.639 177.964 177.300 0.042 0.000 1.266 8 P CA -0.585 62.537 63.100 0.036 0.000 0.807 8 P CB 0.701 32.414 31.700 0.022 0.000 1.094 9 S N -0.616 115.104 115.700 0.034 0.000 2.406 9 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 9 S C 0.869 175.486 174.600 0.029 0.000 1.020 9 S CA 0.795 59.013 58.200 0.030 0.000 0.965 9 S CB -0.761 62.453 63.200 0.023 0.000 0.798 9 S HN 0.753 nan 8.310 nan 0.000 0.488 10 S N 0.671 116.389 115.700 0.029 0.000 2.570 10 S HA 0.736 5.206 4.470 -0.000 0.000 0.270 10 S C -0.874 173.755 174.600 0.048 0.000 1.149 10 S CA -1.124 57.104 58.200 0.046 0.000 0.837 10 S CB 1.669 64.894 63.200 0.043 0.000 1.124 10 S HN 0.643 nan 8.310 nan 0.000 0.465 11 M N 0.451 120.095 119.600 0.074 0.000 2.484 11 M HA 0.700 5.180 4.480 -0.000 0.000 0.289 11 M C -1.504 174.876 176.300 0.134 0.000 1.206 11 M CA -0.646 54.699 55.300 0.076 0.000 0.892 11 M CB 2.299 34.925 32.600 0.042 0.000 1.712 11 M HN 0.406 nan 8.290 nan 0.000 0.462 12 S N 2.644 118.430 115.700 0.143 0.000 2.461 12 S HA 0.693 5.163 4.470 -0.000 0.000 0.322 12 S C -0.214 174.500 174.600 0.189 0.000 1.063 12 S CA -0.702 57.625 58.200 0.213 0.000 1.120 12 S CB 0.846 64.193 63.200 0.246 0.000 0.968 12 S HN 0.657 nan 8.310 nan 0.000 0.467 13 V N 0.757 120.821 119.914 0.249 0.000 3.158 13 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 13 V C -0.300 175.977 176.094 0.304 0.000 1.181 13 V CA -0.879 61.544 62.300 0.205 0.000 1.054 13 V CB 1.861 33.750 31.823 0.110 0.000 1.085 13 V HN 0.587 nan 8.190 nan 0.000 0.446 14 S N 0.676 116.505 115.700 0.216 0.000 2.648 14 S HA 0.756 5.226 4.470 -0.000 0.000 0.305 14 S C -0.455 174.284 174.600 0.231 0.000 1.094 14 S CA -0.802 57.524 58.200 0.209 0.000 0.983 14 S CB 1.536 64.789 63.200 0.089 0.000 1.101 14 S HN 0.775 nan 8.310 nan 0.000 0.514 15 L N 1.767 123.116 121.223 0.209 0.000 2.490 15 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 15 L C 1.522 178.429 176.870 0.061 0.000 1.201 15 L CA 0.819 55.755 54.840 0.159 0.000 0.869 15 L CB -0.218 41.915 42.059 0.124 0.000 1.123 15 L HN 1.122 nan 8.230 nan 0.000 0.484 16 G N 1.348 110.159 108.800 0.019 0.000 2.199 16 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 16 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 16 G C 0.102 174.980 174.900 -0.036 0.000 0.982 16 G CA -0.046 45.045 45.100 -0.015 0.000 0.632 16 G HN 0.627 nan 8.290 nan 0.000 0.529 17 D N 0.691 121.070 120.400 -0.035 0.000 2.360 17 D HA 0.527 5.166 4.640 -0.000 0.000 0.242 17 D C 0.500 176.739 176.300 -0.102 0.000 1.184 17 D CA 0.722 54.690 54.000 -0.054 0.000 0.930 17 D CB 0.726 41.504 40.800 -0.037 0.000 1.161 17 D HN 0.060 nan 8.370 nan 0.000 0.447 18 T N 0.509 115.002 114.554 -0.102 0.000 2.770 18 T HA 0.526 4.875 4.350 -0.000 0.000 0.283 18 T C -0.302 174.317 174.700 -0.136 0.000 0.988 18 T CA -0.711 61.308 62.100 -0.135 0.000 0.957 18 T CB 0.812 69.612 68.868 -0.113 0.000 0.930 18 T HN 0.235 nan 8.240 nan 0.000 0.443 19 V N 0.922 120.727 119.914 -0.182 0.000 2.914 19 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 19 V C -0.426 175.544 176.094 -0.207 0.000 1.084 19 V CA -0.737 61.458 62.300 -0.176 0.000 0.963 19 V CB 2.335 34.042 31.823 -0.193 0.000 1.025 19 V HN 0.718 nan 8.190 nan 0.000 0.432 20 S N 3.035 118.631 115.700 -0.173 0.000 2.521 20 S HA 0.769 5.239 4.470 -0.000 0.000 0.295 20 S C -0.620 173.878 174.600 -0.170 0.000 1.098 20 S CA -0.474 57.612 58.200 -0.190 0.000 0.999 20 S CB 1.355 64.473 63.200 -0.137 0.000 1.034 20 S HN 0.721 nan 8.310 nan 0.000 0.483 21 I N 2.952 123.383 120.570 -0.232 0.000 2.377 21 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 21 I C 0.513 176.611 176.117 -0.032 0.000 0.987 21 I CA -0.452 60.769 61.300 -0.133 0.000 1.185 21 I CB 1.926 39.822 38.000 -0.174 0.000 1.341 21 I HN 0.601 nan 8.210 nan 0.000 0.455 22 T N 1.951 116.574 114.554 0.115 0.000 2.925 22 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 22 T C -0.693 174.222 174.700 0.358 0.000 1.021 22 T CA -0.750 61.483 62.100 0.222 0.000 1.042 22 T CB 1.783 70.728 68.868 0.128 0.000 1.037 22 T HN 0.669 nan 8.240 nan 0.000 0.481 23 c N 3.022 121.866 118.600 0.407 0.000 2.446 23 c HA 0.646 5.216 4.570 -0.000 0.000 0.329 23 c C -0.956 173.290 174.090 0.261 0.000 1.166 23 c CA -0.581 55.929 56.329 0.302 0.000 1.341 23 c CB -0.515 42.102 42.510 0.180 0.000 1.970 23 c HN 1.189 nan 8.230 nan 0.000 0.452 24 H N 4.004 123.141 119.070 0.111 0.000 2.541 24 H HA 0.688 5.244 4.556 -0.000 0.000 0.316 24 H C 0.047 175.412 175.328 0.060 0.000 1.043 24 H CA 0.454 56.549 56.048 0.078 0.000 1.232 24 H CB 1.420 31.212 29.762 0.049 0.000 1.406 24 H HN 0.947 nan 8.280 nan 0.000 0.469 25 A N 2.968 125.527 122.820 -0.434 0.000 2.302 25 A HA 0.308 4.628 4.320 -0.000 0.000 0.285 25 A C 1.256 178.507 177.584 -0.555 0.000 1.105 25 A CA -0.024 51.801 52.037 -0.354 0.000 0.816 25 A CB 0.225 19.122 19.000 -0.172 0.000 1.067 25 A HN 0.960 nan 8.150 nan 0.000 0.489 26 S N 0.076 115.631 115.700 -0.241 0.000 2.515 26 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 26 S C 0.577 175.126 174.600 -0.085 0.000 0.987 26 S CA 0.864 58.994 58.200 -0.116 0.000 0.936 26 S CB -0.468 62.716 63.200 -0.027 0.000 0.766 26 S HN 0.949 nan 8.310 nan 0.000 0.528 27 Q N -0.778 118.959 119.800 -0.106 0.000 2.590 27 Q HA 0.588 4.928 4.340 -0.000 0.000 0.295 27 Q C -0.293 175.672 176.000 -0.058 0.000 0.973 27 Q CA -1.062 54.705 55.803 -0.061 0.000 0.768 27 Q CB 0.599 29.318 28.738 -0.032 0.000 1.479 27 Q HN 0.119 nan 8.270 nan 0.000 0.419 28 G N 1.013 109.797 108.800 -0.027 0.000 2.353 28 G HA2 0.344 4.303 3.960 -0.000 0.000 0.239 28 G HA3 0.344 4.303 3.960 -0.000 0.000 0.239 28 G C 0.496 175.393 174.900 -0.005 0.000 1.295 28 G CA -0.112 44.987 45.100 -0.003 0.000 0.884 28 G HN 0.714 nan 8.290 nan 0.000 0.537 29 I N -0.158 120.424 120.570 0.020 0.000 3.966 29 I HA 0.231 4.400 4.170 -0.000 0.000 0.324 29 I C 0.986 177.074 176.117 -0.049 0.000 1.517 29 I CA 0.091 61.359 61.300 -0.053 0.000 1.117 29 I CB 0.214 38.119 38.000 -0.160 0.000 1.190 29 I HN 0.532 nan 8.210 nan 0.000 0.466 30 S N 0.424 116.149 115.700 0.041 0.000 3.244 30 S HA -0.300 4.170 4.470 -0.000 0.000 0.291 30 S C 0.742 175.310 174.600 -0.054 0.000 0.833 30 S CA 0.647 58.873 58.200 0.042 0.000 1.348 30 S CB -2.280 60.947 63.200 0.046 0.000 0.910 30 S HN 0.928 nan 8.310 nan 0.000 0.461 31 S N -0.662 114.960 115.700 -0.130 0.000 3.127 31 S HA -0.208 4.262 4.470 -0.000 0.000 0.281 31 S C 0.333 174.616 174.600 -0.528 0.000 1.293 31 S CA 1.075 59.002 58.200 -0.455 0.000 1.156 31 S CB -1.500 61.317 63.200 -0.639 0.000 1.389 31 S HN 0.955 nan 8.310 nan 0.000 0.672 32 N N 1.233 119.690 118.700 -0.406 0.000 3.254 32 N HA 0.371 5.111 4.740 -0.000 0.000 0.308 32 N C -0.390 174.452 175.510 -1.113 0.000 1.281 32 N CA 0.375 53.077 53.050 -0.580 0.000 1.212 32 N CB 0.032 38.285 38.487 -0.391 0.000 1.478 32 N HN 0.652 nan 8.380 nan 0.000 0.548 33 I N -0.799 119.208 120.570 -0.938 0.000 2.686 33 I HA 0.547 4.717 4.170 -0.000 0.000 0.295 33 I C -0.465 175.368 176.117 -0.472 0.000 1.114 33 I CA -0.808 59.989 61.300 -0.839 0.000 1.038 33 I CB 1.959 39.406 38.000 -0.922 0.000 1.238 33 I HN 0.119 nan 8.210 nan 0.000 0.420 34 G N 4.988 113.587 108.800 -0.334 0.000 2.481 34 G HA2 0.562 4.522 3.960 -0.000 0.000 0.315 34 G HA3 0.562 4.522 3.960 -0.000 0.000 0.315 34 G C -2.375 172.376 174.900 -0.248 0.000 1.231 34 G CA -0.492 44.581 45.100 -0.044 0.000 0.968 34 G HN 0.604 nan 8.290 nan 0.000 0.482 35 W N 0.545 121.930 121.300 0.140 0.000 2.632 35 W HA 0.680 5.339 4.660 -0.000 0.000 0.328 35 W C -0.343 176.311 176.519 0.225 0.000 1.044 35 W CA -0.654 56.802 57.345 0.185 0.000 1.225 35 W CB 2.083 31.642 29.460 0.165 0.000 1.396 35 W HN 0.172 nan 8.180 nan 0.000 0.499 36 L N 2.266 123.820 121.223 0.551 0.000 2.354 36 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 36 L C -0.313 176.827 176.870 0.450 0.000 1.005 36 L CA -1.165 53.957 54.840 0.470 0.000 0.819 36 L CB 2.094 44.464 42.059 0.519 0.000 1.311 36 L HN 0.364 nan 8.230 nan 0.000 0.423 37 Q N 2.429 122.369 119.800 0.234 0.000 2.340 37 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 37 Q C -1.436 174.472 176.000 -0.153 0.000 1.031 37 Q CA -0.633 55.109 55.803 -0.100 0.000 0.804 37 Q CB 2.299 30.920 28.738 -0.194 0.000 1.286 37 Q HN 0.602 nan 8.270 nan 0.000 0.448 38 Q N 3.733 123.347 119.800 -0.311 0.000 2.320 38 Q HA 0.337 4.677 4.340 -0.000 0.000 0.268 38 Q C -1.322 174.504 176.000 -0.290 0.000 1.023 38 Q CA -0.523 55.006 55.803 -0.456 0.000 0.744 38 Q CB 1.290 29.544 28.738 -0.806 0.000 1.246 38 Q HN 0.501 nan 8.270 nan 0.000 0.462 39 K N 3.690 123.963 120.400 -0.211 0.000 2.202 39 K HA 0.316 4.636 4.320 -0.000 0.000 0.264 39 K C -2.392 174.154 176.600 -0.091 0.000 1.010 39 K CA -1.753 54.467 56.287 -0.113 0.000 0.940 39 K CB 0.345 32.808 32.500 -0.061 0.000 0.983 39 K HN 0.432 nan 8.250 nan 0.000 0.475 40 P HA -0.112 nan 4.420 nan 0.000 0.258 40 P C 0.433 177.716 177.300 -0.029 0.000 1.172 40 P CA 1.106 64.194 63.100 -0.019 0.000 0.762 40 P CB 0.158 31.863 31.700 0.009 0.000 0.764 41 G N 1.471 110.251 108.800 -0.032 0.000 2.166 41 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 41 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 41 G C 0.321 175.196 174.900 -0.042 0.000 0.986 41 G CA 0.567 45.651 45.100 -0.027 0.000 0.683 41 G HN 0.511 nan 8.290 nan 0.000 0.527 42 K N -0.455 119.900 120.400 -0.076 0.000 2.303 42 K HA 0.818 5.138 4.320 -0.000 0.000 0.233 42 K C 0.874 177.392 176.600 -0.137 0.000 1.046 42 K CA 0.043 56.281 56.287 -0.082 0.000 0.895 42 K CB 1.297 33.751 32.500 -0.077 0.000 1.220 42 K HN 0.148 nan 8.250 nan 0.000 0.470 43 S N -0.721 114.919 115.700 -0.100 0.000 2.566 43 S HA 0.518 4.987 4.470 -0.000 0.000 0.277 43 S C -0.662 173.821 174.600 -0.196 0.000 1.150 43 S CA -0.536 57.618 58.200 -0.076 0.000 1.032 43 S CB 0.076 63.307 63.200 0.051 0.000 1.157 43 S HN 0.249 nan 8.310 nan 0.000 0.507 44 F N 1.163 121.101 119.950 -0.019 0.000 2.399 44 F HA 0.589 5.116 4.527 -0.000 0.000 0.328 44 F C 0.522 176.324 175.800 0.003 0.000 1.084 44 F CA -0.504 57.491 58.000 -0.008 0.000 1.053 44 F CB 1.335 40.327 39.000 -0.013 0.000 1.209 44 F HN 0.234 nan 8.300 nan 0.000 0.502 45 M N 1.730 121.435 119.600 0.175 0.000 2.327 45 M HA 0.343 4.823 4.480 -0.000 0.000 0.298 45 M C -0.086 176.298 176.300 0.139 0.000 1.065 45 M CA -0.624 54.742 55.300 0.109 0.000 0.916 45 M CB 1.734 34.351 32.600 0.029 0.000 1.630 45 M HN 0.689 nan 8.290 nan 0.000 0.442 46 G N 2.534 111.408 108.800 0.123 0.000 2.378 46 G HA2 0.494 4.454 3.960 -0.000 0.000 0.255 46 G HA3 0.494 4.454 3.960 -0.000 0.000 0.255 46 G C 0.462 175.429 174.900 0.112 0.000 1.270 46 G CA -0.341 44.846 45.100 0.146 0.000 0.876 46 G HN 0.787 nan 8.290 nan 0.000 0.521 47 L N 2.084 123.395 121.223 0.147 0.000 2.453 47 L HA 0.368 4.707 4.340 -0.000 0.000 0.190 47 L C 0.350 177.309 176.870 0.149 0.000 1.093 47 L CA 0.318 55.190 54.840 0.054 0.000 0.834 47 L CB -0.010 42.055 42.059 0.010 0.000 1.090 47 L HN 0.308 nan 8.230 nan 0.000 0.489 48 I N -0.339 120.392 120.570 0.268 0.000 2.608 48 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 48 I C -0.975 175.338 176.117 0.327 0.000 1.049 48 I CA -0.690 60.766 61.300 0.260 0.000 1.063 48 I CB 1.696 39.891 38.000 0.325 0.000 1.248 48 I HN 0.034 nan 8.210 nan 0.000 0.424 49 Y N 3.257 123.672 120.300 0.192 0.000 2.562 49 Y HA 0.528 5.078 4.550 -0.000 0.000 0.343 49 Y C 0.054 176.117 175.900 0.272 0.000 1.025 49 Y CA -1.712 56.523 58.100 0.225 0.000 1.082 49 Y CB 0.508 39.074 38.460 0.175 0.000 1.264 49 Y HN 0.512 nan 8.280 nan 0.000 0.478 50 Y N 2.414 122.871 120.300 0.262 0.000 3.054 50 Y HA -0.160 4.390 4.550 -0.000 0.000 0.210 50 Y C 1.212 177.081 175.900 -0.051 0.000 1.212 50 Y CA 1.994 60.138 58.100 0.073 0.000 1.118 50 Y CB -1.024 37.520 38.460 0.141 0.000 1.292 50 Y HN 1.568 nan 8.280 nan 0.000 0.533 51 G N -0.853 107.862 108.800 -0.142 0.000 2.900 51 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.223 51 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.223 51 G C 1.009 175.915 174.900 0.010 0.000 1.293 51 G CA 1.083 46.099 45.100 -0.139 0.000 0.792 51 G HN 1.530 nan 8.290 nan 0.000 0.527 52 T N -2.191 112.325 114.554 -0.063 0.000 3.041 52 T HA 0.314 4.664 4.350 -0.000 0.000 0.276 52 T C 0.346 174.994 174.700 -0.088 0.000 0.948 52 T CA 0.506 62.584 62.100 -0.037 0.000 0.885 52 T CB 0.215 69.058 68.868 -0.041 0.000 1.175 52 T HN 0.391 nan 8.240 nan 0.000 0.529 53 N N 2.592 121.154 118.700 -0.230 0.000 2.406 53 N HA 0.342 5.082 4.740 -0.000 0.000 0.251 53 N C -0.814 174.505 175.510 -0.319 0.000 1.069 53 N CA -0.344 52.464 53.050 -0.404 0.000 0.947 53 N CB 1.222 39.145 38.487 -0.941 0.000 1.111 53 N HN 0.197 nan 8.380 nan 0.000 0.497 54 L N 2.401 123.575 121.223 -0.081 0.000 2.499 54 L HA 0.029 4.369 4.340 -0.000 0.000 0.273 54 L C 0.573 177.538 176.870 0.158 0.000 1.195 54 L CA 0.181 55.051 54.840 0.050 0.000 0.882 54 L CB 0.387 42.489 42.059 0.072 0.000 1.133 54 L HN 0.220 nan 8.230 nan 0.000 0.483 55 V N 3.098 123.154 119.914 0.236 0.000 2.872 55 V HA -0.045 4.075 4.120 -0.000 0.000 0.307 55 V C 0.197 176.386 176.094 0.159 0.000 1.072 55 V CA -0.597 61.865 62.300 0.271 0.000 1.148 55 V CB 0.402 32.340 31.823 0.191 0.000 0.954 55 V HN 0.658 nan 8.190 nan 0.000 0.490 56 D N 3.220 123.702 120.400 0.137 0.000 2.533 56 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 56 D C 1.157 177.498 176.300 0.068 0.000 1.137 56 D CA 1.612 55.666 54.000 0.091 0.000 0.867 56 D CB 0.669 41.509 40.800 0.066 0.000 1.170 56 D HN 0.962 nan 8.370 nan 0.000 0.474 57 G N 1.073 109.910 108.800 0.062 0.000 2.241 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 57 G C 0.429 175.362 174.900 0.055 0.000 0.998 57 G CA 0.105 45.236 45.100 0.053 0.000 0.621 57 G HN 0.553 nan 8.290 nan 0.000 0.519 58 V N 3.405 123.351 119.914 0.054 0.000 2.585 58 V HA 0.365 4.485 4.120 -0.000 0.000 0.296 58 V C -1.105 175.056 176.094 0.113 0.000 1.035 58 V CA -0.694 61.629 62.300 0.039 0.000 1.084 58 V CB 0.945 32.763 31.823 -0.007 0.000 0.953 58 V HN 0.243 nan 8.190 nan 0.000 0.483 59 P HA 0.098 nan 4.420 nan 0.000 0.269 59 P C 0.866 178.313 177.300 0.245 0.000 1.209 59 P CA -0.081 63.153 63.100 0.223 0.000 0.776 59 P CB 0.539 32.407 31.700 0.279 0.000 0.876 60 S N 3.202 118.983 115.700 0.133 0.000 2.440 60 S HA -0.235 4.235 4.470 -0.000 0.000 0.238 60 S C 1.548 176.182 174.600 0.058 0.000 1.010 60 S CA 0.855 59.109 58.200 0.091 0.000 0.972 60 S CB -0.792 62.437 63.200 0.048 0.000 0.774 60 S HN 0.590 nan 8.310 nan 0.000 0.501 61 R N 0.101 120.610 120.500 0.014 0.000 2.293 61 R HA 0.088 4.428 4.340 -0.000 0.000 0.219 61 R C -0.356 175.778 176.300 -0.276 0.000 1.091 61 R CA 0.478 56.489 56.100 -0.148 0.000 1.004 61 R CB -0.687 29.471 30.300 -0.237 0.000 0.865 61 R HN 0.417 nan 8.270 nan 0.000 0.469 62 F N 1.840 121.763 119.950 -0.045 0.000 2.394 62 F HA 0.309 4.836 4.527 -0.000 0.000 0.340 62 F C 0.410 176.167 175.800 -0.072 0.000 1.105 62 F CA -0.342 57.616 58.000 -0.071 0.000 1.124 62 F CB 1.620 40.605 39.000 -0.025 0.000 1.145 62 F HN 0.076 nan 8.300 nan 0.000 0.505 63 S N 1.088 116.813 115.700 0.041 0.000 2.541 63 S HA 0.865 5.335 4.470 -0.000 0.000 0.271 63 S C -0.660 173.902 174.600 -0.064 0.000 1.133 63 S CA -0.921 57.276 58.200 -0.004 0.000 0.876 63 S CB 1.563 64.743 63.200 -0.034 0.000 1.105 63 S HN 0.907 nan 8.310 nan 0.000 0.470 64 G N 0.493 109.279 108.800 -0.023 0.000 2.454 64 G HA2 0.772 4.732 3.960 -0.000 0.000 0.329 64 G HA3 0.772 4.732 3.960 -0.000 0.000 0.329 64 G C -0.538 174.384 174.900 0.037 0.000 1.177 64 G CA -0.451 44.649 45.100 0.000 0.000 0.951 64 G HN 1.665 nan 8.290 nan 0.000 0.485 65 S N -1.081 114.676 115.700 0.096 0.000 2.615 65 S HA 0.936 5.406 4.470 -0.000 0.000 0.269 65 S C -0.130 174.572 174.600 0.170 0.000 1.161 65 S CA 0.137 58.389 58.200 0.087 0.000 0.817 65 S CB 1.559 64.768 63.200 0.014 0.000 1.131 65 S HN 2.643 nan 8.310 nan 0.000 0.467 66 G N 0.055 108.891 108.800 0.059 0.000 2.408 66 G HA2 0.469 4.429 3.960 -0.000 0.000 0.682 66 G HA3 0.469 4.429 3.960 -0.000 0.000 0.682 66 G C -0.553 174.220 174.900 -0.211 0.000 1.303 66 G CA 0.187 45.205 45.100 -0.136 0.000 0.966 66 G HN 2.391 nan 8.290 nan 0.000 0.560 67 S N -1.661 113.689 115.700 -0.583 0.000 2.636 67 S HA 0.952 5.422 4.470 -0.000 0.000 0.268 67 S C 1.258 175.597 174.600 -0.434 0.000 1.159 67 S CA 0.648 58.651 58.200 -0.328 0.000 0.815 67 S CB 1.166 64.295 63.200 -0.118 0.000 1.130 67 S HN 3.006 nan 8.310 nan 0.000 0.471 68 G N 1.571 110.306 108.800 -0.109 0.000 2.686 68 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.329 68 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.329 68 G C 0.879 175.766 174.900 -0.021 0.000 1.187 68 G CA 1.358 46.423 45.100 -0.059 0.000 0.965 68 G HN 2.136 nan 8.290 nan 0.000 0.549 69 A N -0.191 122.565 122.820 -0.108 0.000 2.470 69 A HA 0.533 4.853 4.320 -0.000 0.000 0.251 69 A C 0.265 177.787 177.584 -0.103 0.000 1.245 69 A CA 0.967 52.965 52.037 -0.065 0.000 0.932 69 A CB 0.440 19.367 19.000 -0.121 0.000 1.037 69 A HN 0.505 nan 8.150 nan 0.000 0.522 70 D N -0.546 119.632 120.400 -0.370 0.000 2.696 70 D HA 0.517 5.157 4.640 -0.000 0.000 0.251 70 D C -1.714 174.229 176.300 -0.595 0.000 1.188 70 D CA 0.117 53.974 54.000 -0.239 0.000 0.876 70 D CB 1.417 42.172 40.800 -0.076 0.000 1.334 70 D HN 0.234 nan 8.370 nan 0.000 0.540 71 Y N -0.055 120.315 120.300 0.117 0.000 2.545 71 Y HA 0.462 5.012 4.550 -0.000 0.000 0.348 71 Y C 0.126 176.198 175.900 0.286 0.000 1.002 71 Y CA -0.685 57.525 58.100 0.182 0.000 1.039 71 Y CB 2.395 40.973 38.460 0.196 0.000 1.271 71 Y HN 0.101 nan 8.280 nan 0.000 0.467 72 S N 1.774 117.693 115.700 0.364 0.000 2.549 72 S HA 0.613 5.083 4.470 -0.000 0.000 0.280 72 S C -1.952 172.518 174.600 -0.217 0.000 1.109 72 S CA -0.629 57.630 58.200 0.099 0.000 0.905 72 S CB 1.926 65.122 63.200 -0.007 0.000 1.081 72 S HN 0.501 nan 8.310 nan 0.000 0.477 73 L N 2.726 123.511 121.223 -0.731 0.000 2.305 73 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 73 L C -0.743 175.818 176.870 -0.515 0.000 1.013 73 L CA 0.307 54.587 54.840 -0.933 0.000 0.819 73 L CB 1.384 42.420 42.059 -1.705 0.000 1.227 73 L HN 0.623 nan 8.230 nan 0.000 0.417 74 T N 6.561 120.910 114.554 -0.342 0.000 2.770 74 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 74 T C -0.120 174.398 174.700 -0.302 0.000 0.988 74 T CA -0.128 61.806 62.100 -0.277 0.000 0.957 74 T CB 0.710 69.463 68.868 -0.192 0.000 0.930 74 T HN 0.426 nan 8.240 nan 0.000 0.443 75 I N 2.554 122.895 120.570 -0.381 0.000 2.336 75 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 75 I C 0.301 176.193 176.117 -0.375 0.000 0.991 75 I CA -0.566 60.420 61.300 -0.523 0.000 1.227 75 I CB 1.434 39.042 38.000 -0.653 0.000 1.366 75 I HN 0.486 nan 8.210 nan 0.000 0.466 76 S N 3.662 119.158 115.700 -0.339 0.000 2.462 76 S HA 0.286 4.756 4.470 -0.000 0.000 0.294 76 S C 0.172 174.647 174.600 -0.208 0.000 1.144 76 S CA -0.491 57.575 58.200 -0.223 0.000 1.088 76 S CB 1.417 64.518 63.200 -0.164 0.000 1.009 76 S HN 0.735 nan 8.310 nan 0.000 0.484 77 S N 2.421 118.028 115.700 -0.155 0.000 3.578 77 S HA -0.148 4.322 4.470 -0.000 0.000 0.449 77 S C 0.085 174.601 174.600 -0.140 0.000 0.853 77 S CA -0.263 57.866 58.200 -0.117 0.000 1.348 77 S CB -1.410 61.737 63.200 -0.087 0.000 0.907 77 S HN 0.639 nan 8.310 nan 0.000 0.627 78 L N 3.426 124.555 121.223 -0.156 0.000 2.578 78 L HA 0.088 4.428 4.340 -0.000 0.000 0.279 78 L C 1.022 177.849 176.870 -0.072 0.000 1.227 78 L CA 0.535 55.263 54.840 -0.187 0.000 0.900 78 L CB 0.247 42.153 42.059 -0.255 0.000 1.144 78 L HN 0.575 nan 8.230 nan 0.000 0.496 79 D N 1.281 121.647 120.400 -0.058 0.000 2.277 79 D HA 0.077 4.717 4.640 -0.000 0.000 0.250 79 D C 0.983 177.370 176.300 0.145 0.000 1.032 79 D CA -0.073 53.953 54.000 0.044 0.000 0.947 79 D CB 1.791 42.616 40.800 0.043 0.000 1.159 79 D HN 0.587 nan 8.370 nan 0.000 0.460 80 S N 1.810 117.636 115.700 0.210 0.000 2.419 80 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 80 S C 1.475 176.264 174.600 0.315 0.000 1.016 80 S CA 1.066 59.463 58.200 0.328 0.000 0.974 80 S CB -0.048 63.249 63.200 0.161 0.000 0.786 80 S HN 0.547 nan 8.310 nan 0.000 0.492 81 E N 1.490 121.807 120.200 0.195 0.000 2.347 81 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 81 E C 0.773 177.487 176.600 0.191 0.000 1.008 81 E CA 1.004 57.504 56.400 0.167 0.000 0.852 81 E CB -0.195 29.584 29.700 0.131 0.000 0.783 81 E HN 0.555 nan 8.360 nan 0.000 0.505 82 D N -0.614 119.886 120.400 0.166 0.000 2.349 82 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 82 D C -0.422 175.912 176.300 0.057 0.000 1.029 82 D CA 0.229 54.317 54.000 0.146 0.000 0.879 82 D CB -0.079 40.698 40.800 -0.037 0.000 0.906 82 D HN 0.181 nan 8.370 nan 0.000 0.528 83 F N 1.449 121.495 119.950 0.160 0.000 2.509 83 F HA 0.388 4.914 4.527 -0.000 0.000 0.350 83 F C 0.895 176.759 175.800 0.107 0.000 1.220 83 F CA -0.315 57.770 58.000 0.142 0.000 1.151 83 F CB 0.262 39.314 39.000 0.086 0.000 1.379 83 F HN -0.170 nan 8.300 nan 0.000 0.610 84 A N 1.798 124.744 122.820 0.211 0.000 2.534 84 A HA 0.610 4.930 4.320 -0.000 0.000 0.300 84 A C -1.318 176.238 177.584 -0.047 0.000 1.223 84 A CA -0.987 51.054 52.037 0.005 0.000 0.666 84 A CB 1.014 19.900 19.000 -0.190 0.000 1.316 84 A HN 0.261 nan 8.150 nan 0.000 0.468 85 D N -0.149 120.141 120.400 -0.183 0.000 2.193 85 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 85 D C -1.545 174.541 176.300 -0.357 0.000 1.034 85 D CA 0.760 54.675 54.000 -0.141 0.000 0.902 85 D CB 1.059 41.840 40.800 -0.031 0.000 1.182 85 D HN 0.345 nan 8.370 nan 0.000 0.436 86 Y N 0.502 120.761 120.300 -0.069 0.000 2.425 86 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 86 Y C -0.672 175.226 175.900 -0.005 0.000 0.969 86 Y CA -0.882 57.286 58.100 0.114 0.000 1.052 86 Y CB 1.524 40.082 38.460 0.162 0.000 1.215 86 Y HN 0.235 nan 8.280 nan 0.000 0.451 87 Y N 1.075 121.682 120.300 0.512 0.000 2.477 87 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 87 Y C -0.134 175.943 175.900 0.295 0.000 0.981 87 Y CA -1.415 56.928 58.100 0.405 0.000 1.033 87 Y CB 1.529 40.212 38.460 0.373 0.000 1.245 87 Y HN 0.741 nan 8.280 nan 0.000 0.455 88 c N 1.261 119.928 118.600 0.112 0.000 2.405 88 c HA 0.873 5.443 4.570 -0.000 0.000 0.365 88 c C -0.108 173.860 174.090 -0.204 0.000 1.233 88 c CA -1.031 55.011 56.329 -0.478 0.000 2.230 88 c CB 0.735 42.627 42.510 -1.031 0.000 2.443 88 c HN 0.729 nan 8.230 nan 0.000 0.556 89 V N 3.881 123.574 119.914 -0.367 0.000 2.709 89 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 89 V C -0.768 175.008 176.094 -0.529 0.000 1.062 89 V CA -0.078 61.915 62.300 -0.511 0.000 0.901 89 V CB 2.113 33.541 31.823 -0.658 0.000 1.003 89 V HN 1.166 nan 8.190 nan 0.000 0.425 90 Q N 5.285 124.766 119.800 -0.533 0.000 2.230 90 Q HA 0.536 4.876 4.340 -0.000 0.000 0.253 90 Q C -0.912 174.724 176.000 -0.607 0.000 0.919 90 Q CA -0.219 55.239 55.803 -0.575 0.000 0.908 90 Q CB 1.301 29.790 28.738 -0.414 0.000 1.245 90 Q HN 0.871 nan 8.270 nan 0.000 0.437 91 Y N -0.155 119.769 120.300 -0.626 0.000 2.698 91 Y HA 0.714 5.264 4.550 -0.000 0.000 0.261 91 Y C 1.035 176.746 175.900 -0.315 0.000 1.104 91 Y CA -0.515 57.066 58.100 -0.865 0.000 1.145 91 Y CB -0.232 37.432 38.460 -1.326 0.000 1.191 91 Y HN 0.699 nan 8.280 nan 0.000 0.564 92 A N 0.424 123.101 122.820 -0.239 0.000 1.898 92 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 92 A C 0.975 178.565 177.584 0.010 0.000 1.181 92 A CA 1.239 53.217 52.037 -0.099 0.000 0.620 92 A CB -0.104 18.819 19.000 -0.127 0.000 0.819 92 A HN 0.589 nan 8.150 nan 0.000 0.442 93 Q N -1.252 118.568 119.800 0.033 0.000 2.421 93 Q HA 0.571 4.911 4.340 -0.000 0.000 0.280 93 Q C -1.890 174.219 176.000 0.182 0.000 1.085 93 Q CA -1.030 54.825 55.803 0.087 0.000 0.807 93 Q CB 1.975 30.735 28.738 0.036 0.000 1.405 93 Q HN 0.227 nan 8.270 nan 0.000 0.419 94 L N 3.000 124.309 121.223 0.143 0.000 2.350 94 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 94 L C -1.910 174.988 176.870 0.047 0.000 1.099 94 L CA -1.371 53.520 54.840 0.086 0.000 0.808 94 L CB -0.156 41.894 42.059 -0.016 0.000 1.149 94 L HN 0.446 nan 8.230 nan 0.000 0.442 95 P HA 0.106 nan 4.420 nan 0.000 0.275 95 P C -0.947 176.438 177.300 0.141 0.000 1.227 95 P CA -0.448 62.675 63.100 0.037 0.000 0.781 95 P CB 0.309 32.025 31.700 0.026 0.000 0.906 96 Y N 1.337 121.605 120.300 -0.052 0.000 2.702 96 Y HA 0.166 4.716 4.550 -0.000 0.000 0.336 96 Y C 1.545 177.348 175.900 -0.162 0.000 1.235 96 Y CA -0.032 57.991 58.100 -0.129 0.000 1.492 96 Y CB -0.346 38.017 38.460 -0.162 0.000 1.308 96 Y HN 0.373 nan 8.280 nan 0.000 0.589 97 T N 0.664 115.144 114.554 -0.123 0.000 2.900 97 T HA 0.766 5.116 4.350 -0.000 0.000 0.295 97 T C -0.971 173.555 174.700 -0.289 0.000 1.044 97 T CA -0.893 61.152 62.100 -0.092 0.000 0.995 97 T CB 1.448 70.312 68.868 -0.008 0.000 1.072 97 T HN 0.164 nan 8.240 nan 0.000 0.473 98 F N 0.373 120.325 119.950 0.004 0.000 2.507 98 F HA 0.715 5.242 4.527 -0.000 0.000 0.327 98 F C 1.252 177.083 175.800 0.051 0.000 1.068 98 F CA -0.566 57.441 58.000 0.011 0.000 0.965 98 F CB 1.553 40.557 39.000 0.007 0.000 1.192 98 F HN 1.004 nan 8.300 nan 0.000 0.476 99 G N 0.033 108.992 108.800 0.265 0.000 2.616 99 G HA2 0.379 4.339 3.960 -0.000 0.000 0.268 99 G HA3 0.379 4.339 3.960 -0.000 0.000 0.268 99 G C 0.964 176.056 174.900 0.320 0.000 1.213 99 G CA -0.219 45.016 45.100 0.223 0.000 0.926 99 G HN 0.908 nan 8.290 nan 0.000 0.523 100 G N -1.246 107.690 108.800 0.226 0.000 2.448 100 G HA2 0.441 4.401 3.960 -0.000 0.000 0.218 100 G HA3 0.441 4.401 3.960 -0.000 0.000 0.218 100 G C 0.962 175.990 174.900 0.213 0.000 1.135 100 G CA 1.051 46.280 45.100 0.215 0.000 0.784 100 G HN 2.014 nan 8.290 nan 0.000 0.543 101 G N -2.405 106.425 108.800 0.051 0.000 2.576 101 G HA2 0.293 4.253 3.960 -0.000 0.000 0.686 101 G HA3 0.293 4.253 3.960 -0.000 0.000 0.686 101 G C -0.765 174.044 174.900 -0.151 0.000 1.242 101 G CA -0.360 44.491 45.100 -0.414 0.000 0.819 101 G HN 0.602 nan 8.290 nan 0.000 0.655 102 T N 1.360 115.829 114.554 -0.142 0.000 2.879 102 T HA 0.569 4.918 4.350 -0.000 0.000 0.290 102 T C -0.110 174.628 174.700 0.063 0.000 0.993 102 T CA -0.635 61.476 62.100 0.018 0.000 0.975 102 T CB 1.817 70.738 68.868 0.088 0.000 0.981 102 T HN 0.679 nan 8.240 nan 0.000 0.439 103 K N 3.637 124.080 120.400 0.073 0.000 2.263 103 K HA 0.462 4.782 4.320 -0.000 0.000 0.272 103 K C -0.867 175.833 176.600 0.167 0.000 1.033 103 K CA -0.789 55.570 56.287 0.119 0.000 0.884 103 K CB 0.446 33.003 32.500 0.096 0.000 1.107 103 K HN 0.275 nan 8.250 nan 0.000 0.460 104 L N 3.695 125.055 121.223 0.228 0.000 2.367 104 L HA 0.266 4.605 4.340 -0.000 0.000 0.275 104 L C 0.236 177.366 176.870 0.433 0.000 1.129 104 L CA 0.617 55.600 54.840 0.238 0.000 0.839 104 L CB 0.930 43.041 42.059 0.086 0.000 1.133 104 L HN 0.661 nan 8.230 nan 0.000 0.453 105 E N 3.635 124.118 120.200 0.471 0.000 2.293 105 E HA 0.369 4.719 4.350 -0.000 0.000 0.270 105 E C -1.113 175.700 176.600 0.355 0.000 0.879 105 E CA -0.745 55.900 56.400 0.408 0.000 0.756 105 E CB 1.783 31.675 29.700 0.320 0.000 1.208 105 E HN 0.416 nan 8.360 nan 0.000 0.428 106 I N 3.516 124.090 120.570 0.006 0.000 2.436 106 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 106 I C 0.467 176.572 176.117 -0.020 0.000 1.083 106 I CA -0.241 60.920 61.300 -0.233 0.000 1.372 106 I CB 0.337 38.023 38.000 -0.522 0.000 1.408 106 I HN 0.202 nan 8.210 nan 0.000 0.516 107 K N 8.399 128.817 120.400 0.031 0.000 2.368 107 K HA 0.295 4.615 4.320 -0.000 0.000 0.282 107 K C -0.309 176.164 176.600 -0.212 0.000 1.035 107 K CA 0.036 56.331 56.287 0.014 0.000 0.973 107 K CB 0.570 33.120 32.500 0.085 0.000 0.957 107 K HN 0.729 nan 8.250 nan 0.000 0.474 108 R N 2.061 122.257 120.500 -0.507 0.000 2.795 108 R HA 0.761 5.101 4.340 -0.000 0.000 0.268 108 R C -1.066 175.025 176.300 -0.349 0.000 1.041 108 R CA -1.116 54.700 56.100 -0.474 0.000 0.927 108 R CB 0.624 30.576 30.300 -0.580 0.000 1.235 108 R HN 0.467 nan 8.270 nan 0.000 0.463 109 A N 0.929 123.654 122.820 -0.159 0.000 2.425 109 A HA 0.196 4.516 4.320 -0.000 0.000 0.242 109 A C -0.537 177.111 177.584 0.107 0.000 1.077 109 A CA -0.201 51.835 52.037 -0.002 0.000 0.781 109 A CB -0.082 18.922 19.000 0.007 0.000 1.020 109 A HN 0.677 nan 8.150 nan 0.000 0.494 110 D N 0.358 120.893 120.400 0.226 0.000 2.414 110 D HA 0.458 5.098 4.640 -0.000 0.000 0.242 110 D C 0.099 176.554 176.300 0.258 0.000 1.129 110 D CA 1.294 55.498 54.000 0.341 0.000 0.885 110 D CB 1.081 42.042 40.800 0.268 0.000 1.198 110 D HN 0.740 nan 8.370 nan 0.000 0.437 111 A N 0.960 123.971 122.820 0.318 0.000 2.422 111 A HA 0.689 5.009 4.320 -0.000 0.000 0.302 111 A C -0.427 177.251 177.584 0.157 0.000 1.041 111 A CA -0.701 51.458 52.037 0.204 0.000 0.708 111 A CB 1.529 20.630 19.000 0.168 0.000 1.257 111 A HN 0.546 nan 8.150 nan 0.000 0.414 112 A N 3.174 126.046 122.820 0.086 0.000 2.351 112 A HA 0.741 5.061 4.320 -0.000 0.000 0.257 112 A C -2.259 175.328 177.584 0.005 0.000 1.087 112 A CA -1.295 50.734 52.037 -0.014 0.000 0.798 112 A CB -0.303 18.714 19.000 0.028 0.000 1.033 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.219 nan 4.420 nan 0.000 0.277 113 P C -0.588 176.754 177.300 0.070 0.000 1.240 113 P CA -0.037 63.116 63.100 0.090 0.000 0.798 113 P CB 0.641 32.334 31.700 -0.013 0.000 0.979 114 T N 1.583 116.203 114.554 0.110 0.000 2.811 114 T HA 0.257 4.607 4.350 -0.000 0.000 0.309 114 T C 0.273 175.039 174.700 0.110 0.000 1.005 114 T CA -0.322 61.831 62.100 0.088 0.000 0.955 114 T CB -0.147 68.773 68.868 0.086 0.000 0.970 114 T HN 0.081 nan 8.240 nan 0.000 0.496 115 V N 3.685 123.640 119.914 0.069 0.000 2.498 115 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 115 V C 0.337 176.472 176.094 0.069 0.000 1.048 115 V CA -0.434 61.905 62.300 0.065 0.000 0.967 115 V CB 1.283 33.102 31.823 -0.006 0.000 0.988 115 V HN 0.889 nan 8.190 nan 0.000 0.473 116 S N 5.240 121.014 115.700 0.123 0.000 2.733 116 S HA 0.566 5.036 4.470 -0.000 0.000 0.294 116 S C -0.563 174.035 174.600 -0.004 0.000 1.149 116 S CA -0.357 57.873 58.200 0.051 0.000 1.034 116 S CB 1.534 64.866 63.200 0.221 0.000 1.015 116 S HN 0.669 nan 8.310 nan 0.000 0.486 117 I N 3.230 123.702 120.570 -0.163 0.000 2.428 117 I HA 0.611 4.781 4.170 -0.000 0.000 0.296 117 I C -1.659 174.264 176.117 -0.323 0.000 0.985 117 I CA -0.904 60.382 61.300 -0.022 0.000 1.260 117 I CB 0.654 38.751 38.000 0.162 0.000 1.389 117 I HN 0.550 nan 8.210 nan 0.000 0.484 118 F N 7.096 127.086 119.950 0.066 0.000 2.536 118 F HA 0.483 5.010 4.527 -0.000 0.000 0.322 118 F C -2.281 173.420 175.800 -0.164 0.000 1.144 118 F CA -1.976 55.980 58.000 -0.073 0.000 0.924 118 F CB 1.390 40.350 39.000 -0.067 0.000 1.181 118 F HN 0.289 nan 8.300 nan 0.000 0.438 119 P HA 0.249 nan 4.420 nan 0.000 0.274 119 P C -2.614 174.553 177.300 -0.222 0.000 1.256 119 P CA -1.488 61.342 63.100 -0.450 0.000 0.795 119 P CB -0.016 31.169 31.700 -0.858 0.000 1.038 120 P HA -0.006 nan 4.420 nan 0.000 0.264 120 P C 0.062 177.255 177.300 -0.179 0.000 1.183 120 P CA 0.387 63.311 63.100 -0.294 0.000 0.763 120 P CB -0.039 31.346 31.700 -0.525 0.000 0.807 121 S N 1.319 116.943 115.700 -0.127 0.000 2.584 121 S HA 0.092 4.562 4.470 -0.000 0.000 0.270 121 S C 1.275 175.832 174.600 -0.071 0.000 1.346 121 S CA -0.193 57.959 58.200 -0.079 0.000 1.018 121 S CB 0.369 63.531 63.200 -0.062 0.000 0.899 121 S HN 0.344 nan 8.310 nan 0.000 0.542 122 S N 1.443 117.118 115.700 -0.043 0.000 2.382 122 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 122 S C 1.726 176.307 174.600 -0.031 0.000 1.027 122 S CA 1.591 59.774 58.200 -0.028 0.000 0.991 122 S CB -0.599 62.593 63.200 -0.014 0.000 0.823 122 S HN 0.840 nan 8.310 nan 0.000 0.469 123 E N 1.417 121.597 120.200 -0.033 0.000 2.058 123 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 123 E C 2.191 178.767 176.600 -0.041 0.000 0.997 123 E CA 1.131 57.512 56.400 -0.032 0.000 0.801 123 E CB -0.208 29.474 29.700 -0.031 0.000 0.746 123 E HN 0.521 nan 8.360 nan 0.000 0.450 124 Q N 0.227 119.992 119.800 -0.058 0.000 2.079 124 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 124 Q C 2.135 178.092 176.000 -0.072 0.000 0.974 124 Q CA 0.972 56.731 55.803 -0.073 0.000 0.840 124 Q CB -0.037 28.638 28.738 -0.104 0.000 0.898 124 Q HN 0.313 nan 8.270 nan 0.000 0.430 125 L N 0.445 121.624 121.223 -0.074 0.000 2.131 125 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 125 L C 2.685 179.543 176.870 -0.020 0.000 1.092 125 L CA 1.621 56.430 54.840 -0.051 0.000 0.759 125 L CB -0.696 41.345 42.059 -0.030 0.000 0.903 125 L HN 0.456 nan 8.230 nan 0.000 0.435 126 T N -3.811 110.732 114.554 -0.019 0.000 2.857 126 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 126 T C 2.079 176.772 174.700 -0.013 0.000 1.048 126 T CA 1.091 63.185 62.100 -0.010 0.000 1.139 126 T CB -0.416 68.447 68.868 -0.009 0.000 0.874 126 T HN 0.414 nan 8.240 nan 0.000 0.455 127 S N 1.138 116.825 115.700 -0.022 0.000 2.419 127 S HA 0.264 4.733 4.470 -0.000 0.000 0.233 127 S C 2.053 176.642 174.600 -0.019 0.000 1.016 127 S CA 1.146 59.332 58.200 -0.022 0.000 0.974 127 S CB -0.930 62.252 63.200 -0.030 0.000 0.786 127 S HN 1.448 nan 8.310 nan 0.000 0.492 128 G N -0.495 108.293 108.800 -0.021 0.000 2.205 128 G HA2 0.062 4.022 3.960 -0.000 0.000 0.180 128 G HA3 0.062 4.022 3.960 -0.000 0.000 0.180 128 G C 0.276 175.163 174.900 -0.022 0.000 1.004 128 G CA -0.167 44.925 45.100 -0.013 0.000 0.670 128 G HN 1.088 nan 8.290 nan 0.000 0.496 129 G N -0.662 108.111 108.800 -0.045 0.000 2.552 129 G HA2 0.899 4.859 3.960 -0.000 0.000 0.324 129 G HA3 0.899 4.859 3.960 -0.000 0.000 0.324 129 G C -0.416 174.413 174.900 -0.117 0.000 1.217 129 G CA -0.128 44.932 45.100 -0.066 0.000 0.989 129 G HN 1.642 nan 8.290 nan 0.000 0.490 130 A N 0.048 122.772 122.820 -0.161 0.000 2.497 130 A HA 0.682 5.002 4.320 -0.000 0.000 0.280 130 A C -0.542 176.863 177.584 -0.299 0.000 1.065 130 A CA -0.430 51.422 52.037 -0.308 0.000 0.781 130 A CB 1.245 19.992 19.000 -0.422 0.000 1.289 130 A HN 0.775 nan 8.150 nan 0.000 0.415 131 S N 1.134 116.657 115.700 -0.296 0.000 2.498 131 S HA 0.550 5.020 4.470 -0.000 0.000 0.317 131 S C -0.274 174.173 174.600 -0.256 0.000 1.090 131 S CA -0.503 57.544 58.200 -0.254 0.000 1.089 131 S CB 1.482 64.570 63.200 -0.186 0.000 0.997 131 S HN 0.701 nan 8.310 nan 0.000 0.470 132 V N 4.202 123.952 119.914 -0.273 0.000 2.364 132 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 132 V C 0.043 176.107 176.094 -0.049 0.000 1.036 132 V CA -0.595 61.629 62.300 -0.127 0.000 0.880 132 V CB 1.002 32.762 31.823 -0.105 0.000 0.991 132 V HN 0.647 nan 8.190 nan 0.000 0.460 133 V N 3.860 123.832 119.914 0.097 0.000 2.612 133 V HA 0.508 4.627 4.120 -0.000 0.000 0.301 133 V C -0.092 176.123 176.094 0.201 0.000 1.046 133 V CA -0.422 61.898 62.300 0.033 0.000 0.946 133 V CB 1.853 33.528 31.823 -0.248 0.000 1.003 133 V HN 0.986 nan 8.190 nan 0.000 0.459 134 c N 5.139 123.763 118.600 0.041 0.000 2.607 134 c HA 0.648 5.218 4.570 -0.000 0.000 0.350 134 c C -1.008 173.006 174.090 -0.127 0.000 1.101 134 c CA -0.769 55.575 56.329 0.024 0.000 1.282 134 c CB 0.071 42.574 42.510 -0.012 0.000 1.825 134 c HN 0.678 nan 8.230 nan 0.000 0.460 135 F N 5.967 126.055 119.950 0.229 0.000 2.415 135 F HA 0.649 5.176 4.527 -0.000 0.000 0.348 135 F C -0.032 175.847 175.800 0.130 0.000 1.119 135 F CA -0.870 57.225 58.000 0.157 0.000 1.069 135 F CB 1.156 40.259 39.000 0.172 0.000 1.124 135 F HN 0.224 nan 8.300 nan 0.000 0.472 136 L N 4.945 126.361 121.223 0.321 0.000 2.301 136 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 136 L C -0.524 176.598 176.870 0.421 0.000 1.022 136 L CA -0.541 54.460 54.840 0.268 0.000 0.854 136 L CB 0.269 42.409 42.059 0.134 0.000 1.226 136 L HN 0.424 nan 8.230 nan 0.000 0.429 137 N N 2.094 120.987 118.700 0.321 0.000 2.370 137 N HA 0.368 5.108 4.740 -0.000 0.000 0.303 137 N C -0.270 175.347 175.510 0.179 0.000 1.103 137 N CA -0.800 52.381 53.050 0.218 0.000 0.848 137 N CB 1.216 39.769 38.487 0.111 0.000 1.235 137 N HN 0.382 nan 8.380 nan 0.000 0.496 138 N N -0.213 118.497 118.700 0.017 0.000 2.696 138 N HA -0.210 4.530 4.740 -0.000 0.000 0.256 138 N C -1.320 174.230 175.510 0.066 0.000 1.031 138 N CA 0.655 53.689 53.050 -0.026 0.000 0.730 138 N CB -1.550 36.938 38.487 0.002 0.000 0.894 138 N HN 0.471 nan 8.380 nan 0.000 0.544 139 F N -1.897 118.115 119.950 0.104 0.000 2.575 139 F HA 0.851 5.378 4.527 -0.000 0.000 0.330 139 F C -0.350 175.628 175.800 0.296 0.000 1.056 139 F CA -1.538 56.495 58.000 0.056 0.000 0.964 139 F CB 1.324 40.202 39.000 -0.204 0.000 1.258 139 F HN 0.028 nan 8.300 nan 0.000 0.484 140 Y N 2.129 122.688 120.300 0.431 0.000 2.442 140 Y HA 0.518 5.068 4.550 -0.000 0.000 0.330 140 Y C -2.965 173.241 175.900 0.510 0.000 1.100 140 Y CA -2.218 56.153 58.100 0.452 0.000 1.034 140 Y CB 2.510 41.132 38.460 0.269 0.000 1.285 140 Y HN 0.533 nan 8.280 nan 0.000 0.440 141 P HA 0.146 nan 4.420 nan 0.000 0.279 141 P C -0.256 176.958 177.300 -0.145 0.000 1.282 141 P CA -0.226 62.422 63.100 -0.754 0.000 0.788 141 P CB 1.096 32.423 31.700 -0.622 0.000 1.139 142 K N -0.631 119.452 120.400 -0.527 0.000 2.209 142 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 142 K C -0.014 176.596 176.600 0.017 0.000 1.048 142 K CA 1.019 57.001 56.287 -0.510 0.000 0.940 142 K CB -0.607 31.201 32.500 -1.153 0.000 0.729 142 K HN 0.279 nan 8.250 nan 0.000 0.451 143 D N 1.565 121.909 120.400 -0.093 0.000 2.417 143 D HA 0.187 4.827 4.640 -0.000 0.000 0.250 143 D C -0.371 175.925 176.300 -0.008 0.000 1.166 143 D CA 0.537 54.494 54.000 -0.071 0.000 0.881 143 D CB 1.014 41.732 40.800 -0.136 0.000 1.164 143 D HN 0.249 nan 8.370 nan 0.000 0.467 144 I N 1.816 122.398 120.570 0.020 0.000 2.908 144 I HA 0.190 4.360 4.170 -0.000 0.000 0.300 144 I C -1.572 174.570 176.117 0.042 0.000 1.385 144 I CA -0.691 60.596 61.300 -0.022 0.000 1.004 144 I CB 2.422 40.269 38.000 -0.256 0.000 1.309 144 I HN 0.191 nan 8.210 nan 0.000 0.449 145 N N 5.200 123.900 118.700 -0.000 0.000 2.258 145 N HA 0.558 5.298 4.740 -0.000 0.000 0.299 145 N C -2.146 173.354 175.510 -0.018 0.000 1.047 145 N CA -0.361 52.704 53.050 0.024 0.000 0.814 145 N CB 2.807 41.299 38.487 0.007 0.000 1.413 145 N HN 0.381 nan 8.380 nan 0.000 0.478 146 V N 2.956 122.867 119.914 -0.004 0.000 2.628 146 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 146 V C -0.952 175.090 176.094 -0.087 0.000 1.045 146 V CA -0.541 61.703 62.300 -0.093 0.000 0.905 146 V CB 1.716 33.473 31.823 -0.110 0.000 0.997 146 V HN 0.666 nan 8.190 nan 0.000 0.436 147 K N 5.212 125.500 120.400 -0.187 0.000 2.443 147 K HA 0.424 4.744 4.320 -0.000 0.000 0.252 147 K C -1.985 174.490 176.600 -0.208 0.000 0.933 147 K CA -0.581 55.644 56.287 -0.103 0.000 0.792 147 K CB 1.660 34.126 32.500 -0.057 0.000 1.185 147 K HN 0.719 nan 8.250 nan 0.000 0.425 148 W N 3.194 124.494 121.300 0.000 0.000 2.520 148 W HA 0.423 5.083 4.660 -0.000 0.000 0.323 148 W C -0.172 176.331 176.519 -0.026 0.000 1.062 148 W CA -0.565 56.780 57.345 0.000 0.000 1.215 148 W CB 1.524 30.995 29.460 0.018 0.000 1.340 148 W HN 0.245 nan 8.180 nan 0.000 0.516 149 K N 3.665 124.189 120.400 0.207 0.000 2.378 149 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 149 K C -1.062 175.522 176.600 -0.026 0.000 0.931 149 K CA -0.805 55.514 56.287 0.055 0.000 0.794 149 K CB 2.157 34.647 32.500 -0.016 0.000 1.181 149 K HN 0.347 nan 8.250 nan 0.000 0.425 150 I N 3.039 123.512 120.570 -0.161 0.000 2.354 150 I HA 0.113 4.282 4.170 -0.000 0.000 0.286 150 I C -0.623 175.262 176.117 -0.387 0.000 1.007 150 I CA -0.434 60.606 61.300 -0.434 0.000 1.167 150 I CB 1.435 39.123 38.000 -0.521 0.000 1.320 150 I HN 0.673 nan 8.210 nan 0.000 0.458 151 D N 5.503 125.686 120.400 -0.362 0.000 2.708 151 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 151 D C 1.152 177.374 176.300 -0.131 0.000 1.146 151 D CA 1.700 55.581 54.000 -0.198 0.000 0.662 151 D CB -0.989 39.749 40.800 -0.104 0.000 1.059 151 D HN 1.120 nan 8.370 nan 0.000 0.428 152 G N -1.634 107.091 108.800 -0.124 0.000 2.179 152 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.260 152 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.260 152 G C 0.387 175.248 174.900 -0.065 0.000 0.977 152 G CA 0.474 45.526 45.100 -0.079 0.000 0.641 152 G HN 0.610 nan 8.290 nan 0.000 0.533 153 S N 0.397 116.047 115.700 -0.083 0.000 2.462 153 S HA 0.491 4.961 4.470 -0.000 0.000 0.294 153 S C 0.047 174.622 174.600 -0.043 0.000 1.144 153 S CA -0.510 57.653 58.200 -0.062 0.000 1.088 153 S CB 1.983 65.138 63.200 -0.075 0.000 1.009 153 S HN 0.469 nan 8.310 nan 0.000 0.484 154 E N 1.929 122.122 120.200 -0.013 0.000 2.417 154 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 154 E C -0.075 176.541 176.600 0.027 0.000 1.000 154 E CA -0.174 56.238 56.400 0.020 0.000 0.919 154 E CB 0.434 30.147 29.700 0.022 0.000 0.955 154 E HN 0.277 nan 8.360 nan 0.000 0.455 155 R N 3.407 123.948 120.500 0.069 0.000 2.445 155 R HA 0.157 4.497 4.340 -0.000 0.000 0.308 155 R C 0.088 176.440 176.300 0.087 0.000 0.961 155 R CA 0.012 56.144 56.100 0.053 0.000 0.862 155 R CB 0.988 31.309 30.300 0.035 0.000 1.144 155 R HN 0.647 nan 8.270 nan 0.000 0.447 156 Q N 1.784 121.615 119.800 0.052 0.000 2.548 156 Q HA 0.232 4.571 4.340 -0.000 0.000 0.230 156 Q C -0.242 175.780 176.000 0.038 0.000 0.899 156 Q CA -0.084 55.757 55.803 0.063 0.000 0.936 156 Q CB 0.263 29.034 28.738 0.055 0.000 1.114 156 Q HN 0.504 nan 8.270 nan 0.000 0.606 157 N N 0.605 119.314 118.700 0.015 0.000 2.482 157 N HA 0.225 4.965 4.740 -0.000 0.000 0.260 157 N C 0.611 176.105 175.510 -0.028 0.000 1.236 157 N CA 1.329 54.380 53.050 0.002 0.000 0.938 157 N CB 0.561 39.048 38.487 0.002 0.000 1.128 157 N HN 0.438 nan 8.380 nan 0.000 0.448 158 G N -0.971 107.812 108.800 -0.029 0.000 2.147 158 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 158 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 158 G C -0.472 174.368 174.900 -0.100 0.000 1.005 158 G CA 0.191 45.255 45.100 -0.060 0.000 0.713 158 G HN 0.438 nan 8.290 nan 0.000 0.515 159 V N 1.291 121.166 119.914 -0.065 0.000 2.370 159 V HA 0.643 4.763 4.120 -0.000 0.000 0.279 159 V C 0.644 176.734 176.094 -0.006 0.000 1.029 159 V CA -0.581 61.683 62.300 -0.059 0.000 0.870 159 V CB 1.629 33.474 31.823 0.037 0.000 0.984 159 V HN 0.306 nan 8.190 nan 0.000 0.451 160 L N 5.225 126.434 121.223 -0.024 0.000 2.329 160 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 160 L C -0.403 176.438 176.870 -0.049 0.000 1.014 160 L CA -0.527 54.303 54.840 -0.017 0.000 0.814 160 L CB 1.891 43.933 42.059 -0.028 0.000 1.257 160 L HN 0.568 nan 8.230 nan 0.000 0.424 161 N N 1.169 119.804 118.700 -0.109 0.000 2.238 161 N HA 0.500 5.240 4.740 -0.000 0.000 0.302 161 N C -1.318 173.846 175.510 -0.576 0.000 1.072 161 N CA -0.385 52.441 53.050 -0.374 0.000 0.792 161 N CB 2.416 40.630 38.487 -0.456 0.000 1.425 161 N HN 0.429 nan 8.380 nan 0.000 0.478 162 S N 1.012 116.303 115.700 -0.683 0.000 2.548 162 S HA 0.652 5.122 4.470 -0.000 0.000 0.276 162 S C -1.715 172.631 174.600 -0.422 0.000 1.129 162 S CA -0.715 57.240 58.200 -0.408 0.000 0.931 162 S CB 0.786 63.940 63.200 -0.076 0.000 1.068 162 S HN 0.394 nan 8.310 nan 0.000 0.480 163 W N 3.265 124.653 121.300 0.146 0.000 2.632 163 W HA 0.336 4.996 4.660 -0.000 0.000 0.328 163 W C 0.500 177.100 176.519 0.135 0.000 1.044 163 W CA -0.883 56.564 57.345 0.170 0.000 1.225 163 W CB 1.491 31.062 29.460 0.184 0.000 1.396 163 W HN 0.754 nan 8.180 nan 0.000 0.499 164 T N -1.125 113.611 114.554 0.303 0.000 2.828 164 T HA 0.151 4.500 4.350 -0.000 0.000 0.290 164 T C 0.109 174.934 174.700 0.208 0.000 1.019 164 T CA -0.532 61.677 62.100 0.183 0.000 1.031 164 T CB 1.252 70.163 68.868 0.071 0.000 1.001 164 T HN 0.151 nan 8.240 nan 0.000 0.531 165 D N 0.452 120.921 120.400 0.115 0.000 2.371 165 D HA 0.129 4.769 4.640 -0.000 0.000 0.242 165 D C 0.391 176.623 176.300 -0.112 0.000 1.218 165 D CA -0.308 53.741 54.000 0.082 0.000 0.945 165 D CB 0.296 41.125 40.800 0.049 0.000 1.137 165 D HN 0.677 nan 8.370 nan 0.000 0.464 166 Q N 0.866 120.506 119.800 -0.266 0.000 2.263 166 Q HA -0.069 4.271 4.340 -0.000 0.000 0.289 166 Q C -0.156 175.631 176.000 -0.355 0.000 1.061 166 Q CA 0.201 55.608 55.803 -0.660 0.000 0.927 166 Q CB 0.499 28.937 28.738 -0.499 0.000 1.154 166 Q HN 0.325 nan 8.270 nan 0.000 0.378 167 D N 1.702 121.885 120.400 -0.362 0.000 2.455 167 D HA -0.062 4.578 4.640 -0.000 0.000 0.241 167 D C 0.749 176.939 176.300 -0.184 0.000 1.138 167 D CA 0.447 54.315 54.000 -0.219 0.000 0.877 167 D CB 1.026 41.709 40.800 -0.196 0.000 1.187 167 D HN 0.733 nan 8.370 nan 0.000 0.451 168 S N 3.801 119.421 115.700 -0.132 0.000 2.423 168 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 168 S C 1.326 175.858 174.600 -0.113 0.000 1.014 168 S CA 0.611 58.743 58.200 -0.113 0.000 0.965 168 S CB 0.218 63.371 63.200 -0.078 0.000 0.785 168 S HN 0.408 nan 8.310 nan 0.000 0.495 169 K N 1.931 122.266 120.400 -0.109 0.000 2.157 169 K HA 0.100 4.420 4.320 -0.000 0.000 0.207 169 K C 1.411 177.945 176.600 -0.109 0.000 1.030 169 K CA 1.388 57.618 56.287 -0.095 0.000 0.965 169 K CB -0.853 31.601 32.500 -0.076 0.000 0.877 169 K HN 0.624 nan 8.250 nan 0.000 0.460 170 D N -0.004 120.327 120.400 -0.116 0.000 2.340 170 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 170 D C -0.266 175.941 176.300 -0.156 0.000 1.081 170 D CA 0.007 53.937 54.000 -0.117 0.000 0.842 170 D CB 0.273 41.019 40.800 -0.089 0.000 0.934 170 D HN -0.055 nan 8.370 nan 0.000 0.511 171 S N -0.791 114.794 115.700 -0.192 0.000 3.445 171 S HA -0.190 4.280 4.470 -0.000 0.000 0.319 171 S C 0.611 175.069 174.600 -0.237 0.000 1.209 171 S CA 1.136 59.190 58.200 -0.242 0.000 0.934 171 S CB -2.422 60.625 63.200 -0.255 0.000 0.999 171 S HN 0.844 nan 8.310 nan 0.000 0.582 172 T N -1.399 113.022 114.554 -0.221 0.000 2.897 172 T HA 0.737 5.087 4.350 -0.000 0.000 0.278 172 T C -0.296 174.149 174.700 -0.425 0.000 0.981 172 T CA -0.592 61.422 62.100 -0.143 0.000 0.973 172 T CB 0.921 69.741 68.868 -0.081 0.000 1.092 172 T HN 0.154 nan 8.240 nan 0.000 0.543 173 Y N -0.733 119.350 120.300 -0.361 0.000 2.509 173 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 173 Y C 0.430 175.779 175.900 -0.919 0.000 1.038 173 Y CA -0.818 56.942 58.100 -0.567 0.000 1.089 173 Y CB 2.606 40.706 38.460 -0.600 0.000 1.241 173 Y HN 0.766 nan 8.280 nan 0.000 0.468 174 S N 2.726 118.269 115.700 -0.262 0.000 2.570 174 S HA 0.679 5.149 4.470 -0.000 0.000 0.286 174 S C -1.299 173.466 174.600 0.276 0.000 1.099 174 S CA -0.896 57.298 58.200 -0.009 0.000 0.913 174 S CB 1.893 65.102 63.200 0.016 0.000 1.085 174 S HN 0.649 nan 8.310 nan 0.000 0.480 175 M N 2.138 121.983 119.600 0.407 0.000 2.446 175 M HA 0.575 5.055 4.480 -0.000 0.000 0.294 175 M C -1.351 175.047 176.300 0.162 0.000 1.158 175 M CA -0.377 55.038 55.300 0.192 0.000 0.899 175 M CB 2.078 34.792 32.600 0.189 0.000 1.687 175 M HN 0.653 nan 8.290 nan 0.000 0.455 176 S N 1.974 117.690 115.700 0.027 0.000 2.482 176 S HA 0.670 5.140 4.470 -0.000 0.000 0.303 176 S C -1.323 173.227 174.600 -0.083 0.000 1.091 176 S CA -0.412 57.842 58.200 0.090 0.000 1.057 176 S CB 1.663 64.996 63.200 0.221 0.000 1.031 176 S HN 0.706 nan 8.310 nan 0.000 0.485 177 S N 2.988 118.673 115.700 -0.026 0.000 2.647 177 S HA 0.622 5.092 4.470 -0.000 0.000 0.300 177 S C -1.132 173.583 174.600 0.193 0.000 1.129 177 S CA -0.419 57.838 58.200 0.095 0.000 1.029 177 S CB 1.149 64.475 63.200 0.209 0.000 1.007 177 S HN 0.740 nan 8.310 nan 0.000 0.484 178 T N 5.143 119.732 114.554 0.059 0.000 2.791 178 T HA 0.400 4.750 4.350 -0.000 0.000 0.288 178 T C -0.815 173.742 174.700 -0.237 0.000 0.999 178 T CA -0.368 61.688 62.100 -0.072 0.000 0.952 178 T CB 0.892 69.698 68.868 -0.103 0.000 0.938 178 T HN 0.517 nan 8.240 nan 0.000 0.444 179 L N 4.789 125.662 121.223 -0.583 0.000 2.259 179 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 179 L C -0.151 176.458 176.870 -0.436 0.000 1.051 179 L CA 0.214 54.602 54.840 -0.752 0.000 0.824 179 L CB 0.381 41.535 42.059 -1.508 0.000 1.206 179 L HN 0.528 nan 8.230 nan 0.000 0.429 180 T N 7.124 121.514 114.554 -0.273 0.000 2.767 180 T HA 0.659 5.009 4.350 -0.000 0.000 0.284 180 T C -0.241 174.378 174.700 -0.136 0.000 0.973 180 T CA -0.382 61.605 62.100 -0.188 0.000 0.996 180 T CB 0.795 69.582 68.868 -0.135 0.000 0.927 180 T HN 0.636 nan 8.240 nan 0.000 0.456 181 L N 0.318 121.480 121.223 -0.102 0.000 2.322 181 L HA 0.874 5.214 4.340 -0.000 0.000 0.252 181 L C 0.157 177.021 176.870 -0.010 0.000 1.055 181 L CA -1.407 53.413 54.840 -0.033 0.000 0.849 181 L CB 1.450 43.520 42.059 0.018 0.000 1.446 181 L HN 0.556 nan 8.230 nan 0.000 0.416 182 T N -2.423 112.147 114.554 0.027 0.000 2.919 182 T HA 0.132 4.482 4.350 -0.000 0.000 0.302 182 T C 0.859 175.605 174.700 0.076 0.000 1.031 182 T CA -0.186 61.935 62.100 0.034 0.000 1.127 182 T CB 1.166 70.058 68.868 0.040 0.000 0.952 182 T HN 0.893 nan 8.240 nan 0.000 0.540 183 K N 1.123 121.555 120.400 0.054 0.000 2.113 183 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 183 K C 1.651 178.343 176.600 0.153 0.000 1.047 183 K CA 2.058 58.404 56.287 0.100 0.000 0.928 183 K CB -0.401 32.129 32.500 0.050 0.000 0.716 183 K HN 0.812 nan 8.250 nan 0.000 0.446 184 D N 0.834 121.294 120.400 0.100 0.000 2.116 184 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 184 D C 1.813 178.179 176.300 0.111 0.000 0.998 184 D CA 1.577 55.629 54.000 0.087 0.000 0.836 184 D CB -0.001 40.833 40.800 0.057 0.000 0.951 184 D HN 0.413 nan 8.370 nan 0.000 0.449 185 E N -1.755 118.531 120.200 0.142 0.000 2.107 185 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 185 E C 2.044 178.822 176.600 0.298 0.000 0.982 185 E CA 0.345 56.862 56.400 0.194 0.000 0.809 185 E CB -0.303 29.509 29.700 0.186 0.000 0.756 185 E HN 0.395 nan 8.360 nan 0.000 0.459 186 Y N 1.873 122.277 120.300 0.173 0.000 2.151 186 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 186 Y C 1.489 177.532 175.900 0.239 0.000 1.166 186 Y CA 2.063 60.291 58.100 0.214 0.000 1.163 186 Y CB 0.030 38.517 38.460 0.045 0.000 0.974 186 Y HN 0.058 nan 8.280 nan 0.000 0.511 187 E N -0.400 119.855 120.200 0.092 0.000 2.511 187 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 187 E C 1.463 178.032 176.600 -0.051 0.000 1.066 187 E CA -0.077 56.312 56.400 -0.018 0.000 0.871 187 E CB 0.103 29.841 29.700 0.063 0.000 0.863 187 E HN 0.367 nan 8.360 nan 0.000 0.520 188 R N 0.342 120.808 120.500 -0.056 0.000 2.334 188 R HA 0.147 4.487 4.340 -0.000 0.000 0.216 188 R C 0.186 176.162 176.300 -0.541 0.000 0.905 188 R CA 0.353 56.302 56.100 -0.252 0.000 1.064 188 R CB 0.366 30.504 30.300 -0.271 0.000 1.046 188 R HN 0.227 nan 8.270 nan 0.000 0.508 189 H N -1.150 117.883 119.070 -0.062 0.000 2.895 189 H HA 0.206 4.762 4.556 -0.000 0.000 0.373 189 H C 0.288 175.544 175.328 -0.120 0.000 1.174 189 H CA -0.648 55.319 56.048 -0.135 0.000 1.144 189 H CB 2.259 31.866 29.762 -0.258 0.000 1.793 189 H HN -0.122 nan 8.280 nan 0.000 0.551 190 N N 0.654 119.329 118.700 -0.041 0.000 2.322 190 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 190 N C 0.294 175.762 175.510 -0.070 0.000 1.037 190 N CA 0.368 53.404 53.050 -0.024 0.000 0.869 190 N CB 0.572 39.040 38.487 -0.032 0.000 1.036 190 N HN 0.358 nan 8.380 nan 0.000 0.439 191 S N -0.166 115.392 115.700 -0.237 0.000 2.457 191 S HA 0.372 4.842 4.470 -0.000 0.000 0.289 191 S C -1.520 172.729 174.600 -0.585 0.000 1.163 191 S CA -0.527 57.499 58.200 -0.289 0.000 1.078 191 S CB 0.144 63.229 63.200 -0.193 0.000 0.987 191 S HN 0.193 nan 8.310 nan 0.000 0.482 192 Y N 2.484 122.496 120.300 -0.480 0.000 2.338 192 Y HA 0.430 4.980 4.550 -0.000 0.000 0.333 192 Y C 0.468 176.226 175.900 -0.238 0.000 0.968 192 Y CA -0.630 57.240 58.100 -0.383 0.000 1.123 192 Y CB 2.305 40.405 38.460 -0.600 0.000 1.165 192 Y HN 0.532 nan 8.280 nan 0.000 0.452 193 T N 2.250 116.850 114.554 0.077 0.000 2.876 193 T HA 0.411 4.761 4.350 -0.000 0.000 0.289 193 T C -1.371 173.281 174.700 -0.080 0.000 1.014 193 T CA -0.615 61.486 62.100 0.002 0.000 0.986 193 T CB 1.465 70.301 68.868 -0.053 0.000 1.021 193 T HN 0.709 nan 8.240 nan 0.000 0.458 194 c N 3.386 121.826 118.600 -0.266 0.000 2.344 194 c HA 0.550 5.120 4.570 -0.000 0.000 0.326 194 c C -0.515 173.352 174.090 -0.371 0.000 1.201 194 c CA -0.468 55.485 56.329 -0.627 0.000 1.410 194 c CB -0.633 41.470 42.510 -0.679 0.000 2.070 194 c HN 0.946 nan 8.230 nan 0.000 0.445 195 E N 4.019 124.009 120.200 -0.350 0.000 2.114 195 E HA 0.550 4.899 4.350 -0.000 0.000 0.266 195 E C -0.399 176.090 176.600 -0.185 0.000 0.896 195 E CA -0.156 56.122 56.400 -0.203 0.000 0.750 195 E CB 1.763 31.379 29.700 -0.140 0.000 1.121 195 E HN 0.836 nan 8.360 nan 0.000 0.413 196 A N 3.147 125.879 122.820 -0.146 0.000 2.274 196 A HA 0.459 4.779 4.320 -0.000 0.000 0.309 196 A C -0.116 177.420 177.584 -0.079 0.000 1.226 196 A CA -0.330 51.632 52.037 -0.124 0.000 0.853 196 A CB 0.891 19.814 19.000 -0.129 0.000 1.146 196 A HN 0.461 nan 8.150 nan 0.000 0.518 197 T N 3.163 117.679 114.554 -0.063 0.000 2.797 197 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 197 T C -0.742 173.961 174.700 0.005 0.000 0.991 197 T CA -0.108 61.975 62.100 -0.029 0.000 0.979 197 T CB 0.433 69.281 68.868 -0.034 0.000 0.943 197 T HN 0.737 nan 8.240 nan 0.000 0.444 198 H N 1.961 120.970 119.070 -0.102 0.000 3.046 198 H HA 0.232 4.788 4.556 -0.000 0.000 0.361 198 H C 0.625 175.919 175.328 -0.057 0.000 1.235 198 H CA -0.668 55.313 56.048 -0.111 0.000 1.146 198 H CB 1.851 31.521 29.762 -0.153 0.000 1.859 198 H HN 0.656 nan 8.280 nan 0.000 0.548 199 K N 0.592 120.683 120.400 -0.514 0.000 2.281 199 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 199 K C 1.067 177.627 176.600 -0.067 0.000 1.046 199 K CA 2.021 58.154 56.287 -0.256 0.000 0.938 199 K CB -0.183 32.144 32.500 -0.288 0.000 0.737 199 K HN 0.489 nan 8.250 nan 0.000 0.458 200 T N -2.176 112.436 114.554 0.097 0.000 3.051 200 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 200 T C 0.820 175.581 174.700 0.101 0.000 1.127 200 T CA 0.499 62.703 62.100 0.174 0.000 1.107 200 T CB 0.014 69.065 68.868 0.304 0.000 0.898 200 T HN 0.190 nan 8.240 nan 0.000 0.517 201 S N -0.119 115.625 115.700 0.073 0.000 2.536 201 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 201 S C 1.033 175.641 174.600 0.014 0.000 1.134 201 S CA -0.122 58.102 58.200 0.039 0.000 0.897 201 S CB 1.763 64.986 63.200 0.039 0.000 1.094 201 S HN 0.381 nan 8.310 nan 0.000 0.473 202 T N 0.661 115.218 114.554 0.006 0.000 2.851 202 T HA 0.098 4.448 4.350 -0.000 0.000 0.262 202 T C 0.981 175.677 174.700 -0.007 0.000 1.043 202 T CA 1.014 63.111 62.100 -0.004 0.000 1.140 202 T CB -0.612 68.254 68.868 -0.004 0.000 0.872 202 T HN 0.767 nan 8.240 nan 0.000 0.446 203 S N 3.031 118.729 115.700 -0.004 0.000 2.585 203 S HA 0.619 5.089 4.470 -0.000 0.000 0.277 203 S C -2.694 171.900 174.600 -0.009 0.000 1.241 203 S CA -1.568 56.627 58.200 -0.008 0.000 1.041 203 S CB 1.135 64.330 63.200 -0.007 0.000 0.987 203 S HN 0.311 nan 8.310 nan 0.000 0.512 204 P HA 0.425 nan 4.420 nan 0.000 0.279 204 P C -0.803 176.479 177.300 -0.030 0.000 1.252 204 P CA -0.793 62.290 63.100 -0.027 0.000 0.811 204 P CB 0.508 32.183 31.700 -0.042 0.000 1.035 205 I N 1.263 121.810 120.570 -0.037 0.000 2.337 205 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 205 I C 0.049 176.130 176.117 -0.059 0.000 1.046 205 I CA -0.544 60.732 61.300 -0.039 0.000 1.324 205 I CB 0.727 38.704 38.000 -0.037 0.000 1.409 205 I HN -0.036 nan 8.210 nan 0.000 0.494 206 V N 7.473 127.356 119.914 -0.051 0.000 2.370 206 V HA 0.402 4.522 4.120 -0.000 0.000 0.283 206 V C 0.068 176.132 176.094 -0.050 0.000 1.023 206 V CA -0.771 61.492 62.300 -0.063 0.000 0.857 206 V CB 1.386 33.178 31.823 -0.051 0.000 0.985 206 V HN 0.536 nan 8.190 nan 0.000 0.443 207 K N 2.970 123.332 120.400 -0.062 0.000 2.345 207 K HA 0.741 5.061 4.320 -0.000 0.000 0.255 207 K C -0.730 175.868 176.600 -0.003 0.000 0.934 207 K CA -0.332 55.937 56.287 -0.029 0.000 0.801 207 K CB 2.280 34.761 32.500 -0.032 0.000 1.137 207 K HN 0.662 nan 8.250 nan 0.000 0.424 208 S N 1.486 117.208 115.700 0.037 0.000 2.667 208 S HA 0.806 5.276 4.470 -0.000 0.000 0.292 208 S C -1.205 173.505 174.600 0.182 0.000 1.126 208 S CA -0.797 57.434 58.200 0.052 0.000 0.881 208 S CB 1.119 64.314 63.200 -0.008 0.000 1.132 208 S HN 0.506 nan 8.310 nan 0.000 0.492 209 F N -0.458 119.554 119.950 0.104 0.000 2.641 209 F HA 0.645 5.172 4.527 -0.000 0.000 0.308 209 F C -1.325 174.561 175.800 0.143 0.000 1.105 209 F CA -1.006 57.054 58.000 0.100 0.000 0.964 209 F CB 0.904 39.960 39.000 0.093 0.000 1.294 209 F HN 0.283 nan 8.300 nan 0.000 0.442 210 N N 2.508 121.364 118.700 0.260 0.000 2.426 210 N HA 0.282 5.021 4.740 -0.000 0.000 0.275 210 N C -0.698 175.021 175.510 0.347 0.000 1.019 210 N CA -0.619 52.540 53.050 0.181 0.000 0.941 210 N CB 1.921 40.468 38.487 0.100 0.000 1.123 210 N HN 0.738 nan 8.380 nan 0.000 0.486 211 R N 2.036 122.732 120.500 0.328 0.000 2.538 211 R HA -0.069 4.271 4.340 -0.000 0.000 0.282 211 R C -0.356 176.054 176.300 0.182 0.000 1.009 211 R CA 0.117 56.412 56.100 0.324 0.000 1.063 211 R CB -0.071 30.318 30.300 0.148 0.000 0.945 211 R HN 0.516 nan 8.270 nan 0.000 0.414 212 N N 2.809 121.607 118.700 0.163 0.000 2.614 212 N HA -0.214 4.526 4.740 -0.000 0.000 0.276 212 N C -1.319 174.243 175.510 0.088 0.000 1.119 212 N CA 1.260 54.370 53.050 0.100 0.000 0.742 212 N CB -0.599 37.932 38.487 0.072 0.000 0.900 212 N HN 0.709 nan 8.380 nan 0.000 0.549 213 E N 0.402 120.660 120.200 0.095 0.000 2.502 213 E HA 0.445 4.794 4.350 -0.000 0.000 0.261 213 E C -1.083 175.553 176.600 0.060 0.000 0.974 213 E CA -0.494 55.952 56.400 0.076 0.000 0.795 213 E CB 0.607 30.363 29.700 0.093 0.000 1.385 213 E HN 0.430 nan 8.360 nan 0.000 0.400 214 C N 0.000 119.325 119.300 0.042 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.037 59.018 0.031 0.000 1.963 214 C CB 0.000 27.755 27.740 0.025 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568