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 1nvj_1_D DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRNH NXXXXVNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKREATP EGDRWVEAR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 E N 0.386 120.645 120.200 0.098 0.000 2.319 3 E HA 0.596 4.946 4.350 0.000 0.000 0.268 3 E C -0.596 176.182 176.600 0.296 0.000 1.050 3 E CA -0.255 56.277 56.400 0.220 0.000 0.878 3 E CB 1.345 31.270 29.700 0.376 0.000 1.066 3 E HN 0.530 nan 8.360 nan 0.000 0.406 4 T N 2.486 117.186 114.554 0.242 0.000 2.809 4 T HA 0.243 4.593 4.350 0.000 0.000 0.284 4 T C -0.566 174.209 174.700 0.126 0.000 0.992 4 T CA -0.667 61.554 62.100 0.201 0.000 0.957 4 T CB 0.945 69.888 68.868 0.124 0.000 0.942 4 T HN 0.213 nan 8.240 nan 0.000 0.439 5 K N 4.358 124.808 120.400 0.082 0.000 2.293 5 K HA 0.477 4.797 4.320 0.000 0.000 0.267 5 K C -0.954 175.645 176.600 -0.001 0.000 1.010 5 K CA -0.693 55.543 56.287 -0.085 0.000 0.875 5 K CB 0.452 32.748 32.500 -0.340 0.000 1.106 5 K HN 0.394 nan 8.250 nan 0.000 0.450 6 I N 5.439 126.014 120.570 0.007 0.000 2.389 6 I HA 0.322 4.493 4.170 0.000 0.000 0.288 6 I C -0.593 175.547 176.117 0.038 0.000 0.999 6 I CA -0.912 60.415 61.300 0.046 0.000 1.129 6 I CB 1.398 39.439 38.000 0.069 0.000 1.288 6 I HN 0.290 nan 8.210 nan 0.000 0.444 7 V N 6.803 126.749 119.914 0.054 0.000 2.709 7 V HA 0.604 4.725 4.120 0.000 0.000 0.308 7 V C -0.285 175.873 176.094 0.107 0.000 1.062 7 V CA -0.730 61.605 62.300 0.059 0.000 0.901 7 V CB 2.887 34.724 31.823 0.023 0.000 1.003 7 V HN 0.410 nan 8.190 nan 0.000 0.425 8 V N 2.630 122.613 119.914 0.114 0.000 2.638 8 V HA 1.027 5.147 4.120 0.000 0.000 0.306 8 V C 0.336 176.458 176.094 0.048 0.000 1.052 8 V CA 0.183 62.556 62.300 0.121 0.000 0.885 8 V CB 1.643 33.559 31.823 0.156 0.000 0.999 8 V HN 1.234 nan 8.190 nan 0.000 0.424 9 G N 4.746 113.558 108.800 0.021 0.000 2.368 9 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 9 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 9 G C -2.846 172.052 174.900 -0.003 0.000 1.467 9 G CA -0.346 44.753 45.100 -0.002 0.000 0.804 9 G HN 0.383 nan 8.290 nan 0.000 0.535 10 P HA 0.033 nan 4.420 nan 0.000 0.227 10 P C 0.429 177.724 177.300 -0.008 0.000 1.161 10 P CA 0.658 63.744 63.100 -0.023 0.000 0.788 10 P CB 0.325 32.009 31.700 -0.026 0.000 0.822 11 Q N 1.170 120.975 119.800 0.008 0.000 2.392 11 Q HA 0.234 4.574 4.340 0.000 0.000 0.262 11 Q C -2.190 173.809 176.000 -0.001 0.000 1.003 11 Q CA -1.417 54.388 55.803 0.004 0.000 0.888 11 Q CB -1.166 27.580 28.738 0.014 0.000 1.260 11 Q HN 0.158 nan 8.270 nan 0.000 0.435 12 P HA 0.014 nan 4.420 nan 0.000 0.269 12 P C -1.123 176.134 177.300 -0.072 0.000 1.209 12 P CA -0.137 62.878 63.100 -0.142 0.000 0.776 12 P CB 0.357 31.960 31.700 -0.162 0.000 0.876 13 F N -0.613 119.298 119.950 -0.065 0.000 2.411 13 F HA 0.755 5.282 4.527 0.000 0.000 0.324 13 F C 0.217 175.948 175.800 -0.115 0.000 1.086 13 F CA -1.277 56.668 58.000 -0.091 0.000 1.028 13 F CB 0.669 39.607 39.000 -0.103 0.000 1.284 13 F HN 0.170 nan 8.300 nan 0.000 0.501 14 S N 0.839 116.630 115.700 0.152 0.000 2.659 14 S HA 0.433 4.903 4.470 0.000 0.000 0.312 14 S C 0.271 174.868 174.600 -0.005 0.000 1.114 14 S CA -0.665 57.553 58.200 0.030 0.000 1.063 14 S CB 1.245 64.438 63.200 -0.013 0.000 0.996 14 S HN 0.649 nan 8.310 nan 0.000 0.478 15 V N 5.349 125.233 119.914 -0.049 0.000 2.490 15 V HA -0.055 4.065 4.120 0.000 0.000 0.250 15 V C 2.597 178.631 176.094 -0.100 0.000 1.061 15 V CA 2.511 64.665 62.300 -0.242 0.000 1.064 15 V CB -1.055 30.681 31.823 -0.144 0.000 0.670 15 V HN 0.961 nan 8.190 nan 0.000 0.461 16 G N -0.740 108.038 108.800 -0.037 0.000 2.448 16 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 16 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 16 G C 1.451 176.377 174.900 0.042 0.000 1.127 16 G CA 0.679 45.786 45.100 0.010 0.000 0.766 16 G HN 0.585 nan 8.290 nan 0.000 0.552 17 E N -0.037 120.171 120.200 0.013 0.000 2.230 17 E HA -0.016 4.334 4.350 0.000 0.000 0.192 17 E C 2.174 178.797 176.600 0.039 0.000 0.987 17 E CA 0.412 56.827 56.400 0.026 0.000 0.841 17 E CB 0.137 29.840 29.700 0.006 0.000 0.783 17 E HN 0.317 nan 8.360 nan 0.000 0.481 18 E N 0.031 120.227 120.200 -0.008 0.000 2.190 18 E HA -0.105 4.245 4.350 0.000 0.000 0.191 18 E C 1.647 178.344 176.600 0.161 0.000 0.978 18 E CA 0.440 56.849 56.400 0.016 0.000 0.839 18 E CB -0.159 29.407 29.700 -0.224 0.000 0.787 18 E HN 0.320 nan 8.360 nan 0.000 0.473 19 Y N 2.178 122.507 120.300 0.049 0.000 2.163 19 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 19 Y C -0.820 175.152 175.900 0.119 0.000 1.136 19 Y CA 1.623 59.794 58.100 0.117 0.000 1.147 19 Y CB -1.010 37.496 38.460 0.077 0.000 0.987 19 Y HN 0.050 nan 8.280 nan 0.000 0.509 20 P HA -0.224 nan 4.420 nan 0.000 0.216 20 P C 1.038 178.339 177.300 0.001 0.000 1.153 20 P CA 2.239 65.376 63.100 0.061 0.000 0.858 20 P CB -0.427 31.350 31.700 0.127 0.000 0.789 21 W N 0.267 121.525 121.300 -0.070 0.000 2.379 21 W HA -0.129 4.531 4.660 0.000 0.000 0.307 21 W C 2.029 178.486 176.519 -0.105 0.000 1.200 21 W CA 0.851 58.158 57.345 -0.064 0.000 1.297 21 W CB -1.017 28.427 29.460 -0.028 0.000 1.140 21 W HN -0.191 nan 8.180 nan 0.000 0.507 22 L N 1.596 122.861 121.223 0.070 0.000 2.079 22 L HA -0.063 4.277 4.340 0.000 0.000 0.210 22 L C 1.959 178.585 176.870 -0.406 0.000 1.081 22 L CA 2.669 57.430 54.840 -0.132 0.000 0.752 22 L CB -0.978 41.098 42.059 0.028 0.000 0.896 22 L HN 0.063 nan 8.230 nan 0.000 0.433 23 A N -1.730 120.793 122.820 -0.496 0.000 2.545 23 A HA 0.136 4.456 4.320 0.000 0.000 0.277 23 A C 1.881 179.274 177.584 -0.318 0.000 1.301 23 A CA 0.177 51.933 52.037 -0.467 0.000 0.935 23 A CB -0.534 18.034 19.000 -0.720 0.000 1.093 23 A HN 0.537 nan 8.150 nan 0.000 0.519 24 E N 0.684 120.676 120.200 -0.347 0.000 2.107 24 E HA -0.058 4.293 4.350 0.000 0.000 0.191 24 E C 0.529 177.007 176.600 -0.203 0.000 0.982 24 E CA 0.344 56.591 56.400 -0.254 0.000 0.809 24 E CB 0.047 29.567 29.700 -0.300 0.000 0.756 24 E HN 0.574 nan 8.360 nan 0.000 0.459 25 R N 1.599 121.957 120.500 -0.237 0.000 2.389 25 R HA 0.046 4.386 4.340 0.000 0.000 0.295 25 R C 0.270 176.491 176.300 -0.132 0.000 1.075 25 R CA -0.328 55.667 56.100 -0.174 0.000 1.005 25 R CB 0.654 30.841 30.300 -0.188 0.000 0.987 25 R HN 0.127 nan 8.270 nan 0.000 0.452 26 D N 2.273 122.615 120.400 -0.096 0.000 2.178 26 D HA -0.188 4.452 4.640 0.000 0.000 0.201 26 D C 1.655 177.907 176.300 -0.079 0.000 0.980 26 D CA 1.387 55.342 54.000 -0.075 0.000 0.842 26 D CB 0.159 40.927 40.800 -0.055 0.000 0.948 26 D HN 0.657 nan 8.370 nan 0.000 0.472 27 E N 0.820 120.970 120.200 -0.084 0.000 2.427 27 E HA -0.122 4.228 4.350 0.000 0.000 0.196 27 E C -0.357 176.178 176.600 -0.108 0.000 1.028 27 E CA 0.510 56.858 56.400 -0.086 0.000 0.864 27 E CB -0.107 29.550 29.700 -0.072 0.000 0.813 27 E HN 0.060 nan 8.360 nan 0.000 0.514 28 D N 1.649 121.976 120.400 -0.121 0.000 2.631 28 D HA 0.173 4.813 4.640 0.000 0.000 0.227 28 D C 0.769 176.995 176.300 -0.122 0.000 1.146 28 D CA 0.031 53.951 54.000 -0.134 0.000 1.009 28 D CB 0.590 41.291 40.800 -0.165 0.000 1.057 28 D HN 0.309 nan 8.370 nan 0.000 0.509 29 G N 0.189 108.918 108.800 -0.119 0.000 2.880 29 G HA2 0.236 4.196 3.960 0.000 0.000 0.209 29 G HA3 0.236 4.196 3.960 0.000 0.000 0.209 29 G C 0.553 175.405 174.900 -0.080 0.000 1.157 29 G CA -0.116 44.928 45.100 -0.094 0.000 0.779 29 G HN 0.447 nan 8.290 nan 0.000 0.539 30 A N 0.368 123.128 122.820 -0.100 0.000 2.310 30 A HA 0.651 4.971 4.320 0.000 0.000 0.304 30 A C -1.144 176.369 177.584 -0.119 0.000 1.231 30 A CA -0.384 51.599 52.037 -0.091 0.000 0.799 30 A CB 1.767 20.715 19.000 -0.085 0.000 1.162 30 A HN 0.202 nan 8.150 nan 0.000 0.486 31 V N 3.530 123.386 119.914 -0.096 0.000 2.350 31 V HA 0.403 4.524 4.120 0.000 0.000 0.285 31 V C -0.293 175.729 176.094 -0.120 0.000 1.014 31 V CA -0.565 61.684 62.300 -0.086 0.000 0.831 31 V CB 1.276 33.108 31.823 0.015 0.000 1.000 31 V HN 0.604 nan 8.190 nan 0.000 0.433 32 V N 4.680 124.459 119.914 -0.226 0.000 2.398 32 V HA 0.674 4.794 4.120 0.000 0.000 0.286 32 V C 0.418 176.416 176.094 -0.158 0.000 1.026 32 V CA -0.193 61.913 62.300 -0.323 0.000 0.868 32 V CB 2.177 33.633 31.823 -0.611 0.000 0.982 32 V HN 1.024 nan 8.190 nan 0.000 0.443 33 T N 2.147 116.665 114.554 -0.060 0.000 2.908 33 T HA 0.774 5.124 4.350 0.000 0.000 0.290 33 T C -1.088 173.628 174.700 0.027 0.000 1.034 33 T CA -0.607 61.446 62.100 -0.079 0.000 1.010 33 T CB 1.938 70.862 68.868 0.093 0.000 1.068 33 T HN 0.378 nan 8.240 nan 0.000 0.481 34 F N 1.267 121.101 119.950 -0.194 0.000 2.529 34 F HA 0.657 5.185 4.527 0.000 0.000 0.320 34 F C -0.857 174.936 175.800 -0.011 0.000 1.118 34 F CA -0.387 57.573 58.000 -0.066 0.000 0.915 34 F CB 2.232 41.194 39.000 -0.064 0.000 1.161 34 F HN 0.765 nan 8.300 nan 0.000 0.445 35 T N 4.449 118.479 114.554 -0.873 0.000 2.812 35 T HA 0.648 4.998 4.350 0.000 0.000 0.282 35 T C -0.204 173.915 174.700 -0.968 0.000 0.990 35 T CA -0.695 61.075 62.100 -0.549 0.000 0.960 35 T CB 1.389 70.229 68.868 -0.048 0.000 0.948 35 T HN 0.893 nan 8.240 nan 0.000 0.438 36 G N 2.417 110.911 108.800 -0.511 0.000 2.379 36 G HA2 0.699 4.659 3.960 0.000 0.000 0.327 36 G HA3 0.699 4.659 3.960 0.000 0.000 0.327 36 G C -0.949 173.923 174.900 -0.047 0.000 1.145 36 G CA -0.716 44.279 45.100 -0.176 0.000 0.905 36 G HN 0.554 nan 8.290 nan 0.000 0.466 37 K N 0.784 121.171 120.400 -0.021 0.000 2.340 37 K HA 0.519 4.839 4.320 0.000 0.000 0.244 37 K C -0.490 176.112 176.600 0.002 0.000 0.973 37 K CA -0.876 55.398 56.287 -0.021 0.000 0.828 37 K CB 2.925 35.407 32.500 -0.030 0.000 1.226 37 K HN 0.275 nan 8.250 nan 0.000 0.437 38 V N 3.656 123.565 119.914 -0.008 0.000 2.540 38 V HA 0.028 4.148 4.120 0.000 0.000 0.297 38 V C 0.519 176.629 176.094 0.026 0.000 1.024 38 V CA -0.051 62.250 62.300 0.002 0.000 1.105 38 V CB -0.083 31.733 31.823 -0.012 0.000 0.938 38 V HN 0.559 nan 8.190 nan 0.000 0.482 39 R N 3.793 124.316 120.500 0.038 0.000 2.637 39 R HA 0.190 4.530 4.340 0.000 0.000 0.269 39 R C 1.318 177.667 176.300 0.083 0.000 1.089 39 R CA -0.556 55.579 56.100 0.059 0.000 1.177 39 R CB -0.045 30.294 30.300 0.065 0.000 1.091 39 R HN 0.581 nan 8.270 nan 0.000 0.540 40 N N 0.803 119.564 118.700 0.102 0.000 2.137 40 N HA -0.154 4.586 4.740 0.000 0.000 0.190 40 N C 0.300 175.934 175.510 0.207 0.000 1.017 40 N CA 1.583 54.698 53.050 0.109 0.000 0.859 40 N CB 0.050 38.565 38.487 0.046 0.000 1.002 40 N HN 0.769 nan 8.380 nan 0.000 0.428 41 H N -4.949 114.137 119.070 0.026 0.000 2.838 41 H HA 0.486 5.043 4.556 0.000 0.000 0.269 41 H C -1.241 174.097 175.328 0.017 0.000 1.463 41 H CA -1.092 54.972 56.048 0.025 0.000 1.141 41 H CB 0.989 30.768 29.762 0.028 0.000 1.821 41 H HN -0.189 nan 8.280 nan 0.000 0.544 48 N N 2.141 120.959 118.700 0.197 0.000 2.370 48 N HA 0.802 5.542 4.740 0.000 0.000 0.303 48 N C -0.133 175.308 175.510 -0.115 0.000 1.103 48 N CA -0.238 52.868 53.050 0.094 0.000 0.848 48 N CB 2.544 41.040 38.487 0.015 0.000 1.235 48 N HN 0.927 nan 8.380 nan 0.000 0.496 49 A N 1.248 123.785 122.820 -0.472 0.000 2.331 49 A HA 0.356 4.677 4.320 0.000 0.000 0.283 49 A C -0.079 177.214 177.584 -0.485 0.000 1.142 49 A CA -0.475 51.011 52.037 -0.920 0.000 0.812 49 A CB 0.178 18.319 19.000 -1.431 0.000 1.074 49 A HN 0.619 nan 8.150 nan 0.000 0.497 50 L N 2.527 123.502 121.223 -0.414 0.000 2.360 50 L HA 0.440 4.780 4.340 0.000 0.000 0.276 50 L C 0.032 176.713 176.870 -0.314 0.000 1.121 50 L CA 0.951 55.622 54.840 -0.282 0.000 0.845 50 L CB 0.875 42.816 42.059 -0.196 0.000 1.143 50 L HN 0.599 nan 8.230 nan 0.000 0.452 51 T N 6.881 121.273 114.554 -0.269 0.000 2.809 51 T HA 0.487 4.838 4.350 0.000 0.000 0.296 51 T C -0.207 174.336 174.700 -0.261 0.000 1.015 51 T CA -0.322 61.615 62.100 -0.271 0.000 0.954 51 T CB 0.367 69.067 68.868 -0.280 0.000 0.950 51 T HN 0.424 nan 8.240 nan 0.000 0.450 52 L N 3.364 124.437 121.223 -0.249 0.000 2.325 52 L HA 0.598 4.938 4.340 0.000 0.000 0.279 52 L C 0.421 177.080 176.870 -0.351 0.000 1.054 52 L CA -0.822 53.858 54.840 -0.266 0.000 0.804 52 L CB 1.125 43.050 42.059 -0.222 0.000 1.200 52 L HN 0.462 nan 8.230 nan 0.000 0.436 53 E N 1.500 121.340 120.200 -0.600 0.000 2.336 53 E HA 0.484 4.834 4.350 0.000 0.000 0.267 53 E C -1.345 174.641 176.600 -1.024 0.000 0.906 53 E CA -0.715 55.178 56.400 -0.844 0.000 0.781 53 E CB 2.755 31.700 29.700 -1.258 0.000 1.261 53 E HN 0.561 nan 8.360 nan 0.000 0.436 54 H N -1.075 117.440 119.070 -0.925 0.000 2.906 54 H HA 0.399 4.955 4.556 0.000 0.000 0.337 54 H C -1.322 173.762 175.328 -0.405 0.000 1.257 54 H CA -1.160 54.449 56.048 -0.731 0.000 1.192 54 H CB -0.076 29.482 29.762 -0.339 0.000 1.912 54 H HN 0.408 nan 8.280 nan 0.000 0.573 55 Y N 0.247 120.509 120.300 -0.062 0.000 2.504 55 Y HA 0.374 4.924 4.550 0.000 0.000 0.339 55 Y C -2.380 173.224 175.900 -0.492 0.000 0.974 55 Y CA -3.140 54.902 58.100 -0.096 0.000 1.232 55 Y CB 0.420 38.910 38.460 0.050 0.000 1.108 55 Y HN 0.290 nan 8.280 nan 0.000 0.509 56 P HA 0.087 nan 4.420 nan 0.000 0.264 56 P C 1.096 178.322 177.300 -0.123 0.000 1.193 56 P CA 1.481 64.326 63.100 -0.426 0.000 0.763 56 P CB 0.983 32.599 31.700 -0.138 0.000 0.810 57 G N 2.972 111.746 108.800 -0.042 0.000 3.329 57 G HA2 -0.419 3.541 3.960 0.000 0.000 0.220 57 G HA3 -0.419 3.541 3.960 0.000 0.000 0.220 57 G C 1.288 176.191 174.900 0.005 0.000 1.358 57 G CA 0.464 45.568 45.100 0.006 0.000 0.856 57 G HN 0.449 nan 8.290 nan 0.000 0.551 58 M N 0.515 120.107 119.600 -0.012 0.000 2.106 58 M HA -0.112 4.368 4.480 0.000 0.000 0.259 58 M C 2.711 179.006 176.300 -0.008 0.000 1.068 58 M CA 2.746 58.029 55.300 -0.027 0.000 1.100 58 M CB -0.648 31.904 32.600 -0.080 0.000 1.351 58 M HN 0.494 nan 8.290 nan 0.000 0.404 59 T N -0.247 114.320 114.554 0.022 0.000 2.674 59 T HA -0.155 4.195 4.350 0.000 0.000 0.265 59 T C 1.542 176.273 174.700 0.053 0.000 1.039 59 T CA 1.579 63.683 62.100 0.006 0.000 1.150 59 T CB -0.278 68.600 68.868 0.017 0.000 0.864 59 T HN 0.387 nan 8.240 nan 0.000 0.427 60 E N 0.771 121.027 120.200 0.094 0.000 2.153 60 E HA -0.090 4.260 4.350 0.000 0.000 0.194 60 E C 2.141 178.783 176.600 0.069 0.000 0.988 60 E CA 0.888 57.347 56.400 0.098 0.000 0.811 60 E CB -0.081 29.679 29.700 0.100 0.000 0.746 60 E HN 0.406 nan 8.360 nan 0.000 0.466 61 K N 0.334 120.762 120.400 0.046 0.000 2.025 61 K HA -0.098 4.223 4.320 0.000 0.000 0.207 61 K C 2.093 178.717 176.600 0.041 0.000 1.049 61 K CA 1.226 57.534 56.287 0.035 0.000 0.933 61 K CB -0.128 32.381 32.500 0.015 0.000 0.714 61 K HN 0.137 nan 8.250 nan 0.000 0.438 62 A N 1.234 124.074 122.820 0.034 0.000 1.933 62 A HA -0.105 4.215 4.320 0.000 0.000 0.218 62 A C 2.096 179.727 177.584 0.077 0.000 1.175 62 A CA 1.228 53.292 52.037 0.044 0.000 0.628 62 A CB -0.590 18.423 19.000 0.022 0.000 0.814 62 A HN 0.321 nan 8.150 nan 0.000 0.444 63 L N -0.855 120.422 121.223 0.090 0.000 2.083 63 L HA -0.188 4.152 4.340 0.000 0.000 0.209 63 L C 3.061 179.996 176.870 0.108 0.000 1.083 63 L CA 1.029 55.939 54.840 0.118 0.000 0.752 63 L CB -0.581 41.563 42.059 0.141 0.000 0.899 63 L HN 0.437 nan 8.230 nan 0.000 0.433 64 A N -0.110 122.764 122.820 0.089 0.000 1.972 64 A HA -0.201 4.119 4.320 0.000 0.000 0.219 64 A C 2.159 179.792 177.584 0.082 0.000 1.169 64 A CA 1.562 53.648 52.037 0.081 0.000 0.635 64 A CB -0.326 18.712 19.000 0.064 0.000 0.810 64 A HN 0.453 nan 8.150 nan 0.000 0.446 65 E N -0.487 119.761 120.200 0.081 0.000 2.158 65 E HA -0.037 4.314 4.350 0.000 0.000 0.191 65 E C 1.780 178.447 176.600 0.113 0.000 0.982 65 E CA 0.820 57.269 56.400 0.082 0.000 0.823 65 E CB -0.186 29.556 29.700 0.071 0.000 0.766 65 E HN 0.702 nan 8.360 nan 0.000 0.468 66 I N 0.551 121.201 120.570 0.132 0.000 2.252 66 I HA -0.240 3.930 4.170 0.000 0.000 0.245 66 I C 2.238 178.495 176.117 0.234 0.000 1.102 66 I CA 0.737 62.144 61.300 0.178 0.000 1.385 66 I CB -0.152 37.931 38.000 0.139 0.000 1.064 66 I HN -0.017 nan 8.210 nan 0.000 0.414 67 V N 0.425 120.441 119.914 0.170 0.000 2.427 67 V HA -0.280 3.840 4.120 0.000 0.000 0.248 67 V C 2.136 178.303 176.094 0.122 0.000 1.051 67 V CA 1.853 64.245 62.300 0.153 0.000 1.048 67 V CB -0.614 31.280 31.823 0.119 0.000 0.666 67 V HN 0.414 nan 8.190 nan 0.000 0.456 68 D N -0.298 120.161 120.400 0.097 0.000 2.117 68 D HA -0.180 4.460 4.640 0.000 0.000 0.197 68 D C 2.232 178.554 176.300 0.037 0.000 0.987 68 D CA 1.461 55.498 54.000 0.061 0.000 0.829 68 D CB 0.029 40.860 40.800 0.051 0.000 0.961 68 D HN 0.459 nan 8.370 nan 0.000 0.460 69 E N 0.957 121.191 120.200 0.058 0.000 2.110 69 E HA -0.093 4.257 4.350 0.000 0.000 0.193 69 E C 1.824 178.342 176.600 -0.136 0.000 0.988 69 E CA 1.317 57.712 56.400 -0.007 0.000 0.804 69 E CB -0.298 29.455 29.700 0.089 0.000 0.745 69 E HN 0.163 nan 8.360 nan 0.000 0.458 70 A N 0.674 123.487 122.820 -0.012 0.000 1.933 70 A HA -0.159 4.161 4.320 0.000 0.000 0.218 70 A C 2.197 179.831 177.584 0.082 0.000 1.175 70 A CA 1.584 53.639 52.037 0.030 0.000 0.628 70 A CB -0.442 18.704 19.000 0.242 0.000 0.814 70 A HN 0.215 nan 8.150 nan 0.000 0.444 71 R N -0.468 120.061 120.500 0.048 0.000 2.189 71 R HA -0.062 4.279 4.340 0.000 0.000 0.223 71 R C 1.566 177.842 176.300 -0.038 0.000 1.092 71 R CA 1.407 57.527 56.100 0.034 0.000 0.989 71 R CB -0.359 29.962 30.300 0.035 0.000 0.876 71 R HN 0.683 nan 8.270 nan 0.000 0.457 72 N N 0.090 118.729 118.700 -0.102 0.000 2.409 72 N HA -0.049 4.691 4.740 0.000 0.000 0.179 72 N C 1.450 176.789 175.510 -0.284 0.000 1.032 72 N CA 0.564 53.520 53.050 -0.156 0.000 0.898 72 N CB 0.193 38.594 38.487 -0.143 0.000 0.971 72 N HN 0.135 nan 8.380 nan 0.000 0.441 73 R N -1.069 119.148 120.500 -0.472 0.000 2.206 73 R HA 0.136 4.476 4.340 0.000 0.000 0.198 73 R C -0.149 175.603 176.300 -0.913 0.000 0.986 73 R CA 0.503 56.058 56.100 -0.908 0.000 1.029 73 R CB 0.448 29.704 30.300 -1.741 0.000 0.966 73 R HN 0.139 nan 8.270 nan 0.000 0.487 74 W N 1.552 122.771 121.300 -0.135 0.000 2.936 74 W HA 0.333 4.994 4.660 0.000 0.000 0.338 74 W C -2.532 173.958 176.519 -0.049 0.000 1.121 74 W CA -2.539 54.757 57.345 -0.083 0.000 1.209 74 W CB 1.102 30.512 29.460 -0.083 0.000 1.420 74 W HN -0.264 nan 8.180 nan 0.000 0.516 75 P HA 0.267 nan 4.420 nan 0.000 0.274 75 P C -0.575 176.798 177.300 0.122 0.000 1.470 75 P CA 0.319 63.498 63.100 0.132 0.000 1.001 75 P CB 0.442 32.227 31.700 0.141 0.000 1.332 76 L N 2.229 123.505 121.223 0.087 0.000 2.334 76 L HA 0.644 4.984 4.340 0.000 0.000 0.273 76 L C 1.434 178.310 176.870 0.010 0.000 1.013 76 L CA -0.661 54.206 54.840 0.046 0.000 0.816 76 L CB 1.870 43.963 42.059 0.057 0.000 1.278 76 L HN 0.286 nan 8.230 nan 0.000 0.431 77 G N 1.328 110.111 108.800 -0.028 0.000 3.329 77 G HA2 0.292 4.252 3.960 0.000 0.000 0.180 77 G HA3 0.292 4.252 3.960 0.000 0.000 0.180 77 G C -0.018 174.845 174.900 -0.062 0.000 1.640 77 G CA -0.633 44.431 45.100 -0.059 0.000 1.018 77 G HN 0.487 nan 8.290 nan 0.000 0.581 78 R N -0.709 119.712 120.500 -0.131 0.000 2.537 78 R HA 0.412 4.752 4.340 0.000 0.000 0.280 78 R C -1.038 175.249 176.300 -0.022 0.000 1.058 78 R CA -0.057 55.965 56.100 -0.129 0.000 1.057 78 R CB 1.182 31.219 30.300 -0.439 0.000 0.973 78 R HN 0.113 nan 8.270 nan 0.000 0.438 79 V N 2.173 122.149 119.914 0.103 0.000 2.656 79 V HA 0.315 4.435 4.120 0.000 0.000 0.307 79 V C -0.223 176.003 176.094 0.219 0.000 1.051 79 V CA -0.668 61.698 62.300 0.111 0.000 0.893 79 V CB 2.427 34.298 31.823 0.079 0.000 0.999 79 V HN 0.774 nan 8.190 nan 0.000 0.426 80 T N 3.602 118.257 114.554 0.169 0.000 2.824 80 T HA 0.649 5.000 4.350 0.000 0.000 0.282 80 T C -0.779 173.956 174.700 0.058 0.000 0.993 80 T CA -0.408 61.793 62.100 0.169 0.000 0.967 80 T CB 1.679 70.726 68.868 0.298 0.000 0.960 80 T HN 0.362 nan 8.240 nan 0.000 0.441 81 V N 4.978 124.934 119.914 0.069 0.000 2.409 81 V HA 0.521 4.641 4.120 0.000 0.000 0.290 81 V C -0.523 175.613 176.094 0.070 0.000 1.017 81 V CA -0.713 61.619 62.300 0.053 0.000 0.841 81 V CB 1.246 33.122 31.823 0.088 0.000 1.003 81 V HN 0.795 nan 8.190 nan 0.000 0.426 82 I N 4.560 125.145 120.570 0.025 0.000 2.474 82 I HA 0.546 4.716 4.170 0.000 0.000 0.294 82 I C -0.683 175.424 176.117 -0.016 0.000 1.005 82 I CA -0.556 60.728 61.300 -0.026 0.000 1.113 82 I CB 1.795 39.668 38.000 -0.212 0.000 1.289 82 I HN 0.556 nan 8.210 nan 0.000 0.436 83 H N 6.422 125.518 119.070 0.044 0.000 2.744 83 H HA 0.471 5.027 4.556 0.000 0.000 0.339 83 H C -0.868 174.484 175.328 0.040 0.000 1.004 83 H CA -0.660 55.415 56.048 0.046 0.000 1.257 83 H CB 1.881 31.701 29.762 0.097 0.000 1.552 83 H HN 0.551 nan 8.280 nan 0.000 0.522 84 R N 3.393 124.027 120.500 0.224 0.000 2.560 84 R HA 0.417 4.757 4.340 0.000 0.000 0.270 84 R C 0.403 176.746 176.300 0.071 0.000 1.074 84 R CA -0.255 55.933 56.100 0.148 0.000 1.140 84 R CB 0.905 31.258 30.300 0.089 0.000 1.073 84 R HN 0.638 nan 8.270 nan 0.000 0.527 85 I N -2.590 117.954 120.570 -0.042 0.000 3.516 85 I HA 0.786 4.957 4.170 0.000 0.000 0.307 85 I C 0.351 176.393 176.117 -0.125 0.000 1.157 85 I CA -0.758 60.465 61.300 -0.129 0.000 0.983 85 I CB 1.561 39.438 38.000 -0.205 0.000 1.351 85 I HN 0.742 nan 8.210 nan 0.000 0.484 86 G N 1.370 110.077 108.800 -0.154 0.000 2.584 86 G HA2 -0.220 3.740 3.960 0.000 0.000 0.229 86 G HA3 -0.220 3.740 3.960 0.000 0.000 0.229 86 G C -0.597 174.196 174.900 -0.179 0.000 1.320 86 G CA 0.264 45.279 45.100 -0.142 0.000 0.891 86 G HN 1.118 nan 8.290 nan 0.000 0.573 87 E N -0.099 119.995 120.200 -0.176 0.000 2.223 87 E HA 0.539 4.889 4.350 0.000 0.000 0.282 87 E C -0.188 176.221 176.600 -0.317 0.000 1.046 87 E CA -0.303 55.933 56.400 -0.274 0.000 0.857 87 E CB 0.173 29.742 29.700 -0.218 0.000 1.055 87 E HN 0.487 nan 8.360 nan 0.000 0.409 88 L N 4.692 125.645 121.223 -0.449 0.000 2.408 88 L HA 0.526 4.866 4.340 0.000 0.000 0.268 88 L C -1.047 175.537 176.870 -0.477 0.000 0.986 88 L CA -0.860 53.779 54.840 -0.334 0.000 0.820 88 L CB 1.413 43.357 42.059 -0.192 0.000 1.303 88 L HN 0.583 nan 8.230 nan 0.000 0.411 89 W N 1.873 123.136 121.300 -0.061 0.000 2.647 89 W HA 0.518 5.179 4.660 0.000 0.000 0.353 89 W C -2.153 174.339 176.519 -0.045 0.000 1.080 89 W CA -1.869 55.447 57.345 -0.049 0.000 1.208 89 W CB 0.854 30.283 29.460 -0.051 0.000 1.396 89 W HN 0.145 nan 8.180 nan 0.000 0.573 90 P HA 0.017 nan 4.420 nan 0.000 0.261 90 P C 0.758 178.112 177.300 0.090 0.000 1.173 90 P CA 2.313 65.490 63.100 0.127 0.000 0.760 90 P CB 0.310 32.086 31.700 0.127 0.000 0.783 91 G N 2.160 110.984 108.800 0.040 0.000 2.268 91 G HA2 -0.207 3.753 3.960 0.000 0.000 0.240 91 G HA3 -0.207 3.753 3.960 0.000 0.000 0.240 91 G C 0.008 174.895 174.900 -0.022 0.000 1.010 91 G CA -0.223 44.881 45.100 0.005 0.000 0.618 91 G HN 0.509 nan 8.290 nan 0.000 0.516 92 D N 1.930 122.326 120.400 -0.007 0.000 2.424 92 D HA 0.414 5.054 4.640 0.000 0.000 0.244 92 D C 0.661 176.894 176.300 -0.111 0.000 1.134 92 D CA 0.296 54.257 54.000 -0.065 0.000 0.881 92 D CB 0.608 41.386 40.800 -0.036 0.000 1.191 92 D HN 0.549 nan 8.370 nan 0.000 0.445 93 E N 1.496 121.566 120.200 -0.217 0.000 2.223 93 E HA 0.179 4.529 4.350 0.000 0.000 0.282 93 E C 0.980 177.465 176.600 -0.191 0.000 1.046 93 E CA -0.141 56.127 56.400 -0.221 0.000 0.857 93 E CB 1.057 30.515 29.700 -0.404 0.000 1.055 93 E HN 0.491 nan 8.360 nan 0.000 0.409 94 I N 0.367 120.943 120.570 0.010 0.000 4.139 94 I HA 0.270 4.440 4.170 0.000 0.000 0.320 94 I C 0.125 176.193 176.117 -0.081 0.000 1.290 94 I CA -0.126 61.174 61.300 -0.001 0.000 1.253 94 I CB 1.039 38.980 38.000 -0.098 0.000 1.122 94 I HN 0.235 nan 8.210 nan 0.000 0.421 95 V N 1.337 121.247 119.914 -0.006 0.000 2.733 95 V HA 0.562 4.682 4.120 0.000 0.000 0.306 95 V C -2.129 173.960 176.094 -0.009 0.000 1.084 95 V CA -0.597 61.578 62.300 -0.209 0.000 0.905 95 V CB 2.486 34.093 31.823 -0.360 0.000 1.010 95 V HN 0.227 nan 8.190 nan 0.000 0.424 96 F N 6.507 126.236 119.950 -0.368 0.000 2.507 96 F HA 0.806 5.334 4.527 0.000 0.000 0.328 96 F C -1.029 174.693 175.800 -0.131 0.000 1.136 96 F CA -0.559 57.245 58.000 -0.327 0.000 0.930 96 F CB 1.985 40.551 39.000 -0.723 0.000 1.166 96 F HN 0.358 nan 8.300 nan 0.000 0.436 97 V N 5.232 124.795 119.914 -0.584 0.000 2.487 97 V HA 0.774 4.895 4.120 0.000 0.000 0.298 97 V C 0.005 175.661 176.094 -0.731 0.000 1.028 97 V CA -0.583 61.450 62.300 -0.445 0.000 0.860 97 V CB 1.498 33.257 31.823 -0.105 0.000 0.991 97 V HN 0.978 nan 8.190 nan 0.000 0.427 98 G N 3.501 111.965 108.800 -0.559 0.000 2.609 98 G HA2 0.670 4.630 3.960 0.000 0.000 0.308 98 G HA3 0.670 4.630 3.960 0.000 0.000 0.308 98 G C -1.470 173.341 174.900 -0.148 0.000 1.369 98 G CA -0.454 44.428 45.100 -0.363 0.000 0.958 98 G HN 0.545 nan 8.290 nan 0.000 0.499 99 V N 1.527 121.355 119.914 -0.142 0.000 2.709 99 V HA 0.784 4.905 4.120 0.000 0.000 0.308 99 V C 0.134 176.149 176.094 -0.132 0.000 1.062 99 V CA -0.679 61.552 62.300 -0.115 0.000 0.901 99 V CB 2.218 33.959 31.823 -0.138 0.000 1.003 99 V HN 1.103 nan 8.190 nan 0.000 0.425 100 T N 0.458 114.946 114.554 -0.109 0.000 2.924 100 T HA 0.884 5.234 4.350 0.000 0.000 0.291 100 T C -0.489 174.156 174.700 -0.092 0.000 1.045 100 T CA -0.680 61.348 62.100 -0.120 0.000 1.015 100 T CB 2.028 70.813 68.868 -0.139 0.000 1.103 100 T HN 0.856 nan 8.240 nan 0.000 0.496 101 S N -0.687 114.955 115.700 -0.096 0.000 2.643 101 S HA 0.648 5.119 4.470 0.000 0.000 0.270 101 S C 0.889 175.406 174.600 -0.139 0.000 1.166 101 S CA -0.113 58.046 58.200 -0.067 0.000 0.815 101 S CB 0.828 64.026 63.200 -0.002 0.000 1.139 101 S HN 1.331 nan 8.310 nan 0.000 0.472 102 A N 0.929 123.608 122.820 -0.236 0.000 2.167 102 A HA 0.244 4.564 4.320 0.000 0.000 0.214 102 A C 0.362 177.558 177.584 -0.647 0.000 1.151 102 A CA 0.721 52.469 52.037 -0.481 0.000 0.735 102 A CB -0.422 18.189 19.000 -0.649 0.000 0.802 102 A HN 0.722 nan 8.150 nan 0.000 0.467 103 H N -1.494 117.579 119.070 0.004 0.000 2.547 103 H HA 0.327 4.883 4.556 0.000 0.000 0.342 103 H C 0.649 175.991 175.328 0.023 0.000 1.048 103 H CA -0.577 55.485 56.048 0.024 0.000 1.204 103 H CB 1.434 31.221 29.762 0.041 0.000 1.493 103 H HN 0.247 nan 8.280 nan 0.000 0.511 104 R N 1.354 121.938 120.500 0.141 0.000 2.094 104 R HA -0.192 4.148 4.340 0.000 0.000 0.239 104 R C 2.240 178.684 176.300 0.239 0.000 1.137 104 R CA 2.055 58.255 56.100 0.166 0.000 0.943 104 R CB 0.021 30.453 30.300 0.220 0.000 0.850 104 R HN 0.495 nan 8.270 nan 0.000 0.433 105 S N -0.616 115.206 115.700 0.203 0.000 2.383 105 S HA -0.098 4.372 4.470 0.000 0.000 0.227 105 S C 1.834 176.477 174.600 0.071 0.000 1.026 105 S CA 1.667 59.964 58.200 0.161 0.000 0.981 105 S CB -0.130 63.143 63.200 0.122 0.000 0.818 105 S HN 0.419 nan 8.310 nan 0.000 0.472 106 S N 1.600 117.353 115.700 0.088 0.000 2.368 106 S HA 0.029 4.499 4.470 0.000 0.000 0.225 106 S C 2.222 176.694 174.600 -0.214 0.000 1.030 106 S CA 1.111 59.315 58.200 0.008 0.000 0.999 106 S CB -0.699 62.617 63.200 0.193 0.000 0.844 106 S HN 0.729 nan 8.310 nan 0.000 0.459 107 A N 0.786 123.527 122.820 -0.131 0.000 1.897 107 A HA 0.121 4.441 4.320 0.000 0.000 0.215 107 A C 1.870 179.278 177.584 -0.294 0.000 1.181 107 A CA 0.889 52.787 52.037 -0.231 0.000 0.620 107 A CB -0.854 17.996 19.000 -0.251 0.000 0.821 107 A HN 0.455 nan 8.150 nan 0.000 0.443 108 F N 0.468 120.313 119.950 -0.174 0.000 2.102 108 F HA -0.165 4.362 4.527 0.000 0.000 0.298 108 F C 2.615 178.251 175.800 -0.272 0.000 1.105 108 F CA 1.449 59.350 58.000 -0.165 0.000 1.239 108 F CB 0.009 38.952 39.000 -0.095 0.000 0.991 108 F HN 0.177 nan 8.300 nan 0.000 0.474 109 E N 0.247 120.305 120.200 -0.237 0.000 2.110 109 E HA -0.188 4.163 4.350 0.000 0.000 0.193 109 E C 2.355 178.394 176.600 -0.934 0.000 0.988 109 E CA 1.168 57.260 56.400 -0.513 0.000 0.804 109 E CB -0.666 28.697 29.700 -0.563 0.000 0.745 109 E HN 0.393 nan 8.360 nan 0.000 0.458 110 A N 1.067 123.198 122.820 -1.148 0.000 1.897 110 A HA -0.009 4.312 4.320 0.000 0.000 0.215 110 A C 2.490 179.908 177.584 -0.277 0.000 1.181 110 A CA 1.707 53.214 52.037 -0.884 0.000 0.620 110 A CB -0.993 17.689 19.000 -0.530 0.000 0.821 110 A HN 0.324 nan 8.150 nan 0.000 0.443 111 G N -0.625 108.039 108.800 -0.227 0.000 2.446 111 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 111 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 111 G C 1.604 176.455 174.900 -0.081 0.000 1.168 111 G CA 1.061 46.091 45.100 -0.116 0.000 0.771 111 G HN 0.623 nan 8.290 nan 0.000 0.551 112 Q N -0.791 118.964 119.800 -0.076 0.000 2.096 112 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 112 Q C 2.228 178.243 176.000 0.025 0.000 0.982 112 Q CA 1.421 57.194 55.803 -0.049 0.000 0.850 112 Q CB -0.312 28.417 28.738 -0.015 0.000 0.901 112 Q HN 0.570 nan 8.270 nan 0.000 0.422 113 F N 1.002 120.894 119.950 -0.097 0.000 2.134 113 F HA -0.193 4.334 4.527 0.000 0.000 0.299 113 F C 1.832 177.674 175.800 0.070 0.000 1.097 113 F CA 1.228 59.249 58.000 0.034 0.000 1.264 113 F CB -0.044 38.987 39.000 0.052 0.000 1.001 113 F HN -0.048 nan 8.300 nan 0.000 0.479 114 I N -0.271 120.376 120.570 0.129 0.000 2.179 114 I HA -0.330 3.840 4.170 0.000 0.000 0.242 114 I C 2.384 178.504 176.117 0.004 0.000 1.088 114 I CA 1.042 62.374 61.300 0.053 0.000 1.357 114 I CB -0.468 37.597 38.000 0.109 0.000 1.051 114 I HN 0.194 nan 8.210 nan 0.000 0.409 115 M N 0.018 119.600 119.600 -0.030 0.000 2.117 115 M HA -0.216 4.264 4.480 0.000 0.000 0.262 115 M C 1.887 178.161 176.300 -0.044 0.000 1.065 115 M CA 1.763 57.019 55.300 -0.074 0.000 1.114 115 M CB -1.277 31.158 32.600 -0.275 0.000 1.361 115 M HN 0.188 nan 8.290 nan 0.000 0.408 116 D N -0.668 119.713 120.400 -0.031 0.000 2.104 116 D HA -0.173 4.468 4.640 0.000 0.000 0.194 116 D C 1.944 178.233 176.300 -0.019 0.000 0.994 116 D CA 1.447 55.442 54.000 -0.008 0.000 0.830 116 D CB -0.343 40.493 40.800 0.060 0.000 0.959 116 D HN 0.345 nan 8.370 nan 0.000 0.452 117 Y N 0.207 120.352 120.300 -0.259 0.000 2.395 117 Y HA -0.030 4.521 4.550 0.000 0.000 0.293 117 Y C 2.024 177.875 175.900 -0.081 0.000 1.123 117 Y CA 0.007 57.969 58.100 -0.230 0.000 1.227 117 Y CB -0.363 37.844 38.460 -0.420 0.000 1.012 117 Y HN -0.053 nan 8.280 nan 0.000 0.552 118 L N 0.515 121.804 121.223 0.110 0.000 1.989 118 L HA -0.236 4.105 4.340 0.000 0.000 0.211 118 L C 2.064 179.015 176.870 0.136 0.000 1.071 118 L CA 1.936 56.870 54.840 0.157 0.000 0.749 118 L CB -0.778 41.393 42.059 0.188 0.000 0.890 118 L HN 0.043 nan 8.230 nan 0.000 0.431 119 K N -0.804 119.642 120.400 0.077 0.000 2.007 119 K HA -0.070 4.250 4.320 0.000 0.000 0.206 119 K C 2.036 178.652 176.600 0.027 0.000 1.047 119 K CA 1.760 58.086 56.287 0.065 0.000 0.937 119 K CB -1.137 31.381 32.500 0.030 0.000 0.718 119 K HN 0.598 nan 8.250 nan 0.000 0.438 120 T N -0.303 114.222 114.554 -0.048 0.000 2.674 120 T HA -0.138 4.213 4.350 0.000 0.000 0.265 120 T C 2.001 176.673 174.700 -0.046 0.000 1.039 120 T CA 1.091 63.140 62.100 -0.085 0.000 1.150 120 T CB -0.166 68.576 68.868 -0.211 0.000 0.864 120 T HN 0.119 nan 8.240 nan 0.000 0.427 121 R N 1.493 121.965 120.500 -0.047 0.000 2.317 121 R HA 0.541 4.882 4.340 0.000 0.000 0.208 121 R C 0.974 177.315 176.300 0.067 0.000 0.914 121 R CA 0.228 56.326 56.100 -0.003 0.000 1.060 121 R CB -0.223 30.069 30.300 -0.014 0.000 1.015 121 R HN 0.537 nan 8.270 nan 0.000 0.498 122 A N 3.321 126.211 122.820 0.117 0.000 2.547 122 A HA -0.020 4.301 4.320 0.000 0.000 0.269 122 A C -1.772 175.938 177.584 0.210 0.000 1.041 122 A CA -0.403 51.764 52.037 0.217 0.000 0.855 122 A CB -0.250 18.922 19.000 0.286 0.000 0.934 122 A HN 0.099 nan 8.150 nan 0.000 0.521 123 P HA 0.382 nan 4.420 nan 0.000 0.212 123 P C -0.930 176.293 177.300 -0.129 0.000 1.816 123 P CA 0.237 63.407 63.100 0.116 0.000 0.944 123 P CB -0.538 31.163 31.700 0.000 0.000 1.896 124 F N 0.719 120.836 119.950 0.278 0.000 2.588 124 F HA 0.628 5.155 4.527 0.000 0.000 0.314 124 F C -0.038 175.935 175.800 0.289 0.000 1.069 124 F CA -0.738 57.329 58.000 0.112 0.000 0.931 124 F CB 1.549 40.489 39.000 -0.099 0.000 1.260 124 F HN 0.075 nan 8.300 nan 0.000 0.465 125 W N 0.852 122.254 121.300 0.170 0.000 2.962 125 W HA 0.781 5.441 4.660 0.000 0.000 0.341 125 W C -1.943 174.624 176.519 0.080 0.000 1.155 125 W CA -1.323 56.104 57.345 0.136 0.000 1.165 125 W CB 0.865 30.413 29.460 0.146 0.000 1.435 125 W HN 0.252 nan 8.180 nan 0.000 0.546 126 K N 2.206 122.736 120.400 0.217 0.000 2.156 126 K HA 0.447 4.768 4.320 0.000 0.000 0.271 126 K C -0.665 175.910 176.600 -0.043 0.000 0.995 126 K CA -1.066 55.225 56.287 0.006 0.000 0.890 126 K CB 1.881 34.391 32.500 0.017 0.000 1.073 126 K HN 0.464 nan 8.250 nan 0.000 0.454 127 R N 2.078 122.413 120.500 -0.276 0.000 2.295 127 R HA 0.139 4.480 4.340 0.000 0.000 0.324 127 R C -0.904 175.211 176.300 -0.309 0.000 0.968 127 R CA -0.271 55.539 56.100 -0.483 0.000 0.837 127 R CB 0.938 30.793 30.300 -0.741 0.000 1.133 127 R HN 0.571 nan 8.270 nan 0.000 0.450 128 E N 2.397 122.452 120.200 -0.242 0.000 2.155 128 E HA 0.317 4.667 4.350 0.000 0.000 0.264 128 E C -0.848 175.676 176.600 -0.126 0.000 0.886 128 E CA -0.704 55.609 56.400 -0.145 0.000 0.752 128 E CB 1.894 31.547 29.700 -0.079 0.000 1.133 128 E HN 0.645 nan 8.360 nan 0.000 0.414 129 A N 2.989 125.742 122.820 -0.112 0.000 2.462 129 A HA 0.402 4.723 4.320 0.000 0.000 0.243 129 A C 0.348 177.908 177.584 -0.040 0.000 1.076 129 A CA 0.081 52.073 52.037 -0.076 0.000 0.773 129 A CB 0.299 19.260 19.000 -0.066 0.000 1.010 129 A HN 0.613 nan 8.150 nan 0.000 0.493 130 T N -0.473 114.069 114.554 -0.021 0.000 2.864 130 T HA 0.686 5.037 4.350 0.000 0.000 0.299 130 T C -3.202 171.501 174.700 0.005 0.000 1.166 130 T CA -1.690 60.407 62.100 -0.004 0.000 1.007 130 T CB 1.125 69.997 68.868 0.005 0.000 1.219 130 T HN 0.362 nan 8.240 nan 0.000 0.506 131 P HA 0.202 nan 4.420 nan 0.000 0.257 131 P C -0.363 176.947 177.300 0.017 0.000 1.189 131 P CA 0.591 63.698 63.100 0.012 0.000 0.780 131 P CB -0.469 31.238 31.700 0.012 0.000 0.772 132 E N 1.132 121.343 120.200 0.019 0.000 2.230 132 E HA -0.171 4.180 4.350 0.000 0.000 0.206 132 E C 0.686 177.306 176.600 0.033 0.000 1.309 132 E CA 0.610 57.024 56.400 0.025 0.000 0.697 132 E CB -1.613 28.101 29.700 0.023 0.000 1.146 132 E HN 0.794 nan 8.360 nan 0.000 0.363 133 G N 0.217 109.038 108.800 0.036 0.000 2.947 133 G HA2 0.431 4.392 3.960 0.000 0.000 0.115 133 G HA3 0.431 4.392 3.960 0.000 0.000 0.115 133 G C -1.334 173.601 174.900 0.059 0.000 1.214 133 G CA 0.067 45.198 45.100 0.052 0.000 1.324 133 G HN 0.174 nan 8.290 nan 0.000 0.645 134 D N -0.613 119.812 120.400 0.042 0.000 4.968 134 D HA 0.022 4.662 4.640 0.000 0.000 0.213 134 D C -0.550 175.788 176.300 0.064 0.000 1.527 134 D CA -0.048 53.950 54.000 -0.004 0.000 1.373 134 D CB -0.063 40.736 40.800 -0.001 0.000 1.230 134 D HN 0.574 nan 8.370 nan 0.000 0.351 135 R N 1.730 122.224 120.500 -0.010 0.000 2.393 135 R HA 0.662 5.003 4.340 0.000 0.000 0.310 135 R C -0.892 175.430 176.300 0.038 0.000 0.968 135 R CA -0.622 55.532 56.100 0.091 0.000 0.867 135 R CB 0.814 31.146 30.300 0.054 0.000 1.124 135 R HN 0.287 nan 8.270 nan 0.000 0.450 136 W N 5.743 127.081 121.300 0.064 0.000 2.329 136 W HA 0.399 5.059 4.660 0.000 0.000 0.312 136 W C -0.376 176.187 176.519 0.073 0.000 1.054 136 W CA -0.463 56.947 57.345 0.108 0.000 1.245 136 W CB 1.502 30.994 29.460 0.054 0.000 1.255 136 W HN 0.310 nan 8.180 nan 0.000 0.436 137 V N -0.075 120.017 119.914 0.297 0.000 3.158 137 V HA 0.643 4.763 4.120 0.000 0.000 0.311 137 V C -0.105 176.144 176.094 0.260 0.000 1.181 137 V CA -1.593 60.831 62.300 0.206 0.000 1.054 137 V CB 1.722 33.623 31.823 0.129 0.000 1.085 137 V HN 0.558 nan 8.190 nan 0.000 0.446 138 E N 1.705 122.027 120.200 0.203 0.000 2.349 138 E HA 0.611 4.961 4.350 0.000 0.000 0.265 138 E C -0.103 176.619 176.600 0.204 0.000 1.064 138 E CA -0.375 56.172 56.400 0.245 0.000 0.886 138 E CB 1.648 31.465 29.700 0.196 0.000 1.036 138 E HN 1.205 nan 8.360 nan 0.000 0.413 139 A N 3.771 126.733 122.820 0.236 0.000 2.415 139 A HA 0.324 4.645 4.320 0.000 0.000 0.309 139 A C -0.234 177.436 177.584 0.142 0.000 1.356 139 A CA -0.369 51.768 52.037 0.167 0.000 0.998 139 A CB -0.074 19.033 19.000 0.179 0.000 1.145 139 A HN 0.649 nan 8.150 nan 0.000 0.545 140 R N 0.000 120.559 120.500 0.099 0.000 2.786 140 R HA 0.000 4.340 4.340 0.000 0.000 0.208 140 R CA 0.000 56.149 56.100 0.081 0.000 0.921 140 R CB 0.000 30.343 30.300 0.072 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535