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 1j88_1_E DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.627 176.600 0.044 0.000 0.988 4 K CA 0.000 56.305 56.287 0.030 0.000 0.838 4 K CB 0.000 32.513 32.500 0.022 0.000 1.064 5 P HA 0.331 nan 4.420 nan 0.000 0.278 5 P C -1.444 175.890 177.300 0.057 0.000 1.258 5 P CA -0.564 62.577 63.100 0.067 0.000 0.811 5 P CB 1.336 33.072 31.700 0.061 0.000 1.063 6 K N 0.829 121.272 120.400 0.071 0.000 2.637 6 K HA 0.323 4.643 4.320 0.001 0.000 0.248 6 K C -1.148 175.510 176.600 0.097 0.000 0.971 6 K CA -0.687 55.645 56.287 0.076 0.000 0.858 6 K CB 1.556 34.095 32.500 0.064 0.000 1.170 6 K HN 0.169 nan 8.250 nan 0.000 0.443 7 V N 3.730 123.718 119.914 0.122 0.000 2.529 7 V HA 0.081 4.201 4.120 0.001 0.000 0.292 7 V C 0.378 176.531 176.094 0.098 0.000 1.028 7 V CA -0.031 62.367 62.300 0.164 0.000 1.074 7 V CB 0.658 32.616 31.823 0.226 0.000 0.958 7 V HN 0.860 nan 8.190 nan 0.000 0.481 8 S N 6.255 122.001 115.700 0.076 0.000 2.664 8 S HA 0.854 5.324 4.470 0.001 0.000 0.304 8 S C -0.845 173.734 174.600 -0.036 0.000 1.099 8 S CA -0.941 57.267 58.200 0.013 0.000 1.003 8 S CB 1.841 65.045 63.200 0.007 0.000 1.092 8 S HN 0.452 nan 8.310 nan 0.000 0.525 9 L N 1.186 122.356 121.223 -0.088 0.000 2.341 9 L HA 0.656 4.996 4.340 0.001 0.000 0.267 9 L C -0.873 175.883 176.870 -0.189 0.000 1.009 9 L CA -0.837 53.918 54.840 -0.141 0.000 0.819 9 L CB 1.987 43.959 42.059 -0.146 0.000 1.323 9 L HN 0.865 nan 8.230 nan 0.000 0.425 10 N N 1.370 119.948 118.700 -0.203 0.000 2.572 10 N HA 0.393 5.133 4.740 0.001 0.000 0.287 10 N C -2.809 172.570 175.510 -0.219 0.000 1.136 10 N CA -0.912 51.999 53.050 -0.232 0.000 0.900 10 N CB 2.246 40.624 38.487 -0.181 0.000 1.484 10 N HN 0.152 nan 8.380 nan 0.000 0.526 11 P HA 0.125 nan 4.420 nan 0.000 0.270 11 P C -2.012 174.965 177.300 -0.538 0.000 1.221 11 P CA -0.828 61.996 63.100 -0.460 0.000 0.788 11 P CB 0.452 31.878 31.700 -0.457 0.000 0.904 12 P HA -0.076 nan 4.420 nan 0.000 0.223 12 P C -0.422 176.640 177.300 -0.396 0.000 1.151 12 P CA 0.596 63.318 63.100 -0.630 0.000 0.787 12 P CB -0.127 31.087 31.700 -0.809 0.000 0.788 13 W N 2.470 123.691 121.300 -0.131 0.000 2.443 13 W HA -0.018 4.642 4.660 0.000 0.000 0.335 13 W C 1.347 177.810 176.519 -0.094 0.000 1.382 13 W CA -0.768 56.503 57.345 -0.125 0.000 1.305 13 W CB -0.345 29.004 29.460 -0.186 0.000 1.283 13 W HN 0.105 nan 8.180 nan 0.000 0.567 14 N N 2.948 121.771 118.700 0.204 0.000 2.214 14 N HA 0.056 4.796 4.740 0.001 0.000 0.214 14 N C -0.360 175.240 175.510 0.151 0.000 1.132 14 N CA -0.190 52.932 53.050 0.121 0.000 0.856 14 N CB 0.282 38.838 38.487 0.115 0.000 1.020 14 N HN 0.500 nan 8.380 nan 0.000 0.509 15 R N 1.242 121.838 120.500 0.159 0.000 2.483 15 R HA 0.540 4.880 4.340 0.001 0.000 0.303 15 R C -0.449 175.908 176.300 0.094 0.000 0.987 15 R CA -0.633 55.595 56.100 0.212 0.000 0.881 15 R CB 1.698 32.078 30.300 0.133 0.000 1.177 15 R HN 0.195 nan 8.270 nan 0.000 0.451 16 I N -1.733 118.939 120.570 0.170 0.000 3.042 16 I HA 0.579 4.749 4.170 0.001 0.000 0.310 16 I C -0.683 175.541 176.117 0.179 0.000 1.117 16 I CA -1.321 60.013 61.300 0.056 0.000 1.003 16 I CB 1.828 39.857 38.000 0.049 0.000 1.228 16 I HN 0.291 nan 8.210 nan 0.000 0.443 17 F N 1.451 121.472 119.950 0.119 0.000 2.406 17 F HA 0.291 4.818 4.527 0.001 0.000 0.327 17 F C 0.972 176.761 175.800 -0.019 0.000 1.153 17 F CA -0.553 57.485 58.000 0.063 0.000 1.218 17 F CB 0.921 39.794 39.000 -0.211 0.000 1.215 17 F HN 0.504 nan 8.300 nan 0.000 0.570 18 K N 1.183 121.751 120.400 0.280 0.000 2.447 18 K HA 0.254 4.574 4.320 0.001 0.000 0.281 18 K C 0.767 177.296 176.600 -0.118 0.000 1.031 18 K CA 1.009 57.345 56.287 0.082 0.000 1.019 18 K CB 0.095 32.666 32.500 0.118 0.000 0.918 18 K HN 0.861 nan 8.250 nan 0.000 0.476 19 G N 2.773 111.509 108.800 -0.107 0.000 2.194 19 G HA2 -0.239 3.721 3.960 0.001 0.000 0.236 19 G HA3 -0.239 3.721 3.960 0.001 0.000 0.236 19 G C -0.143 174.679 174.900 -0.131 0.000 0.987 19 G CA 0.143 45.159 45.100 -0.141 0.000 0.635 19 G HN 0.669 nan 8.290 nan 0.000 0.520 20 E N 0.685 120.826 120.200 -0.098 0.000 2.376 20 E HA 0.465 4.815 4.350 0.001 0.000 0.254 20 E C 0.213 176.768 176.600 -0.076 0.000 1.213 20 E CA -0.043 56.310 56.400 -0.078 0.000 0.945 20 E CB 0.353 30.037 29.700 -0.026 0.000 1.057 20 E HN 0.534 nan 8.360 nan 0.000 0.479 21 N N -0.603 118.051 118.700 -0.078 0.000 2.319 21 N HA 0.515 5.255 4.740 0.001 0.000 0.305 21 N C -1.479 173.969 175.510 -0.104 0.000 1.103 21 N CA -0.845 52.149 53.050 -0.093 0.000 0.815 21 N CB 2.026 40.458 38.487 -0.093 0.000 1.288 21 N HN 0.263 nan 8.380 nan 0.000 0.493 22 V N -0.070 119.763 119.914 -0.135 0.000 3.012 22 V HA 0.687 4.807 4.120 0.001 0.000 0.307 22 V C -1.316 174.658 176.094 -0.201 0.000 1.166 22 V CA -0.393 61.811 62.300 -0.160 0.000 0.974 22 V CB 2.359 34.083 31.823 -0.163 0.000 1.040 22 V HN 0.914 nan 8.190 nan 0.000 0.428 23 T N 7.067 121.501 114.554 -0.200 0.000 2.792 23 T HA 0.571 4.922 4.350 0.001 0.000 0.280 23 T C -0.609 173.954 174.700 -0.230 0.000 0.990 23 T CA -0.295 61.678 62.100 -0.212 0.000 0.960 23 T CB 0.962 69.737 68.868 -0.154 0.000 0.939 23 T HN 0.559 nan 8.240 nan 0.000 0.439 24 L N 3.783 124.817 121.223 -0.314 0.000 2.272 24 L HA 0.391 4.731 4.340 0.001 0.000 0.284 24 L C 0.367 177.169 176.870 -0.112 0.000 1.045 24 L CA -0.816 53.854 54.840 -0.283 0.000 0.842 24 L CB 0.260 42.019 42.059 -0.500 0.000 1.224 24 L HN 0.573 nan 8.230 nan 0.000 0.430 25 T N 0.363 114.935 114.554 0.030 0.000 2.897 25 T HA -0.002 4.348 4.350 0.001 0.000 0.294 25 T C 0.728 175.606 174.700 0.296 0.000 1.004 25 T CA -0.354 61.842 62.100 0.161 0.000 1.106 25 T CB 1.742 70.662 68.868 0.086 0.000 0.949 25 T HN 0.706 nan 8.240 nan 0.000 0.520 26 c N 4.714 123.528 118.600 0.357 0.000 2.509 26 c HA 0.219 4.789 4.570 0.001 0.000 0.301 26 c C 0.528 174.716 174.090 0.164 0.000 1.317 26 c CA -0.305 56.160 56.329 0.226 0.000 1.667 26 c CB -2.511 39.983 42.510 -0.026 0.000 1.717 26 c HN 0.933 nan 8.230 nan 0.000 0.595 27 N N -1.898 116.903 118.700 0.167 0.000 4.046 27 N HA 0.153 4.894 4.740 0.001 0.000 0.217 27 N C 0.589 176.189 175.510 0.150 0.000 1.317 27 N CA 0.160 53.301 53.050 0.152 0.000 0.871 27 N CB 0.312 38.898 38.487 0.164 0.000 1.461 27 N HN 0.173 nan 8.380 nan 0.000 0.489 28 G N 1.482 110.368 108.800 0.144 0.000 3.809 28 G HA2 -0.383 3.577 3.960 0.001 0.000 0.276 28 G HA3 -0.383 3.577 3.960 0.001 0.000 0.276 28 G C 0.110 175.049 174.900 0.066 0.000 0.867 28 G CA 1.320 46.493 45.100 0.122 0.000 0.724 28 G HN 0.854 nan 8.290 nan 0.000 1.380 29 N N 0.990 119.712 118.700 0.037 0.000 2.495 29 N HA 0.171 4.912 4.740 0.001 0.000 0.280 29 N C 1.014 176.508 175.510 -0.028 0.000 1.168 29 N CA -0.557 52.448 53.050 -0.075 0.000 0.978 29 N CB 1.055 39.389 38.487 -0.254 0.000 1.191 29 N HN 0.455 nan 8.380 nan 0.000 0.497 30 N N 0.633 119.317 118.700 -0.027 0.000 2.461 30 N HA -0.070 4.671 4.740 0.001 0.000 0.188 30 N C 0.868 176.387 175.510 0.016 0.000 1.134 30 N CA 0.099 53.152 53.050 0.005 0.000 0.878 30 N CB -0.024 38.454 38.487 -0.014 0.000 0.972 30 N HN 0.441 nan 8.380 nan 0.000 0.456 31 F N 0.495 120.327 119.950 -0.195 0.000 2.558 31 F HA 0.192 4.719 4.527 0.000 0.000 0.298 31 F C -0.148 175.614 175.800 -0.063 0.000 1.119 31 F CA 0.194 58.076 58.000 -0.197 0.000 1.451 31 F CB 0.031 38.827 39.000 -0.340 0.000 1.091 31 F HN -0.199 nan 8.300 nan 0.000 0.563 32 F N 1.300 121.247 119.950 -0.006 0.000 2.397 32 F HA 0.454 4.981 4.527 0.000 0.000 0.331 32 F C 0.125 175.883 175.800 -0.071 0.000 1.090 32 F CA -1.468 56.495 58.000 -0.062 0.000 1.065 32 F CB 0.721 39.738 39.000 0.028 0.000 1.184 32 F HN -0.108 nan 8.300 nan 0.000 0.499 33 E N 0.673 120.946 120.200 0.122 0.000 2.392 33 E HA 0.841 5.191 4.350 0.001 0.000 0.269 33 E C -1.501 175.110 176.600 0.020 0.000 0.924 33 E CA -0.999 55.430 56.400 0.048 0.000 0.784 33 E CB 3.185 32.880 29.700 -0.009 0.000 1.292 33 E HN 0.293 nan 8.360 nan 0.000 0.447 34 V N 0.611 120.544 119.914 0.032 0.000 3.236 34 V HA 0.338 4.459 4.120 0.001 0.000 0.287 34 V C -1.034 175.088 176.094 0.047 0.000 1.491 34 V CA -0.872 61.438 62.300 0.017 0.000 1.037 34 V CB 2.222 34.054 31.823 0.015 0.000 1.160 34 V HN 0.891 nan 8.190 nan 0.000 0.453 35 S N 0.463 116.181 115.700 0.031 0.000 2.677 35 S HA 0.793 5.263 4.470 0.001 0.000 0.304 35 S C 0.045 174.676 174.600 0.052 0.000 1.108 35 S CA 0.069 58.292 58.200 0.038 0.000 0.944 35 S CB 1.739 64.948 63.200 0.015 0.000 1.127 35 S HN 2.570 nan 8.310 nan 0.000 0.511 36 S N -1.258 114.462 115.700 0.034 0.000 3.884 36 S HA -0.124 4.347 4.470 0.001 0.000 0.374 36 S C -0.155 174.446 174.600 0.001 0.000 0.971 36 S CA 0.372 58.584 58.200 0.020 0.000 1.152 36 S CB -2.824 60.394 63.200 0.029 0.000 0.877 36 S HN 1.135 nan 8.310 nan 0.000 0.491 37 T N 2.313 116.818 114.554 -0.082 0.000 2.859 37 T HA 0.568 4.918 4.350 0.001 0.000 0.281 37 T C 0.058 174.502 174.700 -0.426 0.000 1.005 37 T CA -0.770 61.137 62.100 -0.322 0.000 1.025 37 T CB 1.348 69.998 68.868 -0.363 0.000 0.977 37 T HN 0.522 nan 8.240 nan 0.000 0.458 38 K N 1.641 121.698 120.400 -0.573 0.000 2.164 38 K HA 0.490 4.810 4.320 0.001 0.000 0.258 38 K C -1.281 174.869 176.600 -0.750 0.000 0.951 38 K CA -0.649 55.321 56.287 -0.528 0.000 0.844 38 K CB 1.782 34.108 32.500 -0.291 0.000 1.099 38 K HN 0.548 nan 8.250 nan 0.000 0.435 39 W N 2.345 123.404 121.300 -0.401 0.000 2.739 39 W HA 0.381 5.041 4.660 0.000 0.000 0.331 39 W C -0.996 175.276 176.519 -0.413 0.000 1.049 39 W CA -0.659 56.560 57.345 -0.210 0.000 1.234 39 W CB 1.112 30.535 29.460 -0.061 0.000 1.404 39 W HN 0.392 nan 8.180 nan 0.000 0.477 40 F N 2.671 122.810 119.950 0.316 0.000 2.434 40 F HA 0.168 4.696 4.527 0.001 0.000 0.367 40 F C 0.116 175.989 175.800 0.122 0.000 1.093 40 F CA -1.001 57.101 58.000 0.169 0.000 1.085 40 F CB 0.500 39.553 39.000 0.089 0.000 1.322 40 F HN 0.267 nan 8.300 nan 0.000 0.452 41 H N 3.749 122.830 119.070 0.018 0.000 2.846 41 H HA 0.285 4.842 4.556 0.001 0.000 0.278 41 H C 0.312 175.532 175.328 -0.180 0.000 1.117 41 H CA -0.549 55.299 56.048 -0.333 0.000 1.406 41 H CB 0.144 29.665 29.762 -0.402 0.000 1.445 41 H HN 0.607 nan 8.280 nan 0.000 0.469 42 N N 3.473 121.974 118.700 -0.331 0.000 2.782 42 N HA -0.189 4.552 4.740 0.001 0.000 0.251 42 N C 1.105 176.567 175.510 -0.080 0.000 1.101 42 N CA 1.636 54.531 53.050 -0.259 0.000 0.764 42 N CB -1.315 36.904 38.487 -0.447 0.000 1.122 42 N HN 0.984 nan 8.380 nan 0.000 0.561 43 G N -2.522 106.299 108.800 0.034 0.000 2.358 43 G HA2 -0.307 3.654 3.960 0.001 0.000 0.224 43 G HA3 -0.307 3.654 3.960 0.001 0.000 0.224 43 G C 0.121 175.143 174.900 0.204 0.000 1.073 43 G CA 0.221 45.377 45.100 0.093 0.000 0.635 43 G HN 0.621 nan 8.290 nan 0.000 0.509 44 S N 1.765 117.532 115.700 0.111 0.000 2.510 44 S HA 0.501 4.972 4.470 0.001 0.000 0.279 44 S C 0.355 175.032 174.600 0.128 0.000 1.284 44 S CA -0.258 58.006 58.200 0.107 0.000 1.059 44 S CB 1.682 64.898 63.200 0.027 0.000 0.901 44 S HN 0.959 nan 8.310 nan 0.000 0.491 45 L N 3.608 124.882 121.223 0.085 0.000 2.485 45 L HA 0.221 4.561 4.340 0.001 0.000 0.275 45 L C 0.573 177.388 176.870 -0.092 0.000 1.207 45 L CA 0.743 55.486 54.840 -0.161 0.000 0.855 45 L CB 0.708 42.666 42.059 -0.169 0.000 1.114 45 L HN 0.641 nan 8.230 nan 0.000 0.485 46 S N 2.253 117.884 115.700 -0.115 0.000 2.713 46 S HA 0.340 4.811 4.470 0.001 0.000 0.283 46 S C 0.746 175.341 174.600 -0.007 0.000 1.161 46 S CA -0.344 57.857 58.200 0.002 0.000 0.999 46 S CB 0.835 64.092 63.200 0.095 0.000 1.039 46 S HN 0.795 nan 8.310 nan 0.000 0.548 47 E N 0.158 120.366 120.200 0.014 0.000 2.478 47 E HA 0.080 4.430 4.350 0.001 0.000 0.194 47 E C -0.091 176.529 176.600 0.033 0.000 1.045 47 E CA 0.020 56.426 56.400 0.010 0.000 0.868 47 E CB 0.250 29.952 29.700 0.003 0.000 0.885 47 E HN 0.535 nan 8.360 nan 0.000 0.505 48 E N 0.672 120.917 120.200 0.075 0.000 2.349 48 E HA 0.043 4.393 4.350 0.001 0.000 0.265 48 E C 0.698 177.413 176.600 0.192 0.000 1.064 48 E CA 0.314 56.784 56.400 0.117 0.000 0.886 48 E CB 0.972 30.724 29.700 0.086 0.000 1.036 48 E HN 0.035 nan 8.360 nan 0.000 0.413 49 T N 0.209 114.852 114.554 0.150 0.000 3.010 49 T HA 0.180 4.531 4.350 0.001 0.000 0.252 49 T C 0.699 175.475 174.700 0.127 0.000 0.963 49 T CA -0.350 61.809 62.100 0.097 0.000 0.952 49 T CB -0.284 68.607 68.868 0.037 0.000 1.182 49 T HN 0.347 nan 8.240 nan 0.000 0.495 50 N N 2.783 121.575 118.700 0.153 0.000 2.329 50 N HA 0.010 4.750 4.740 0.001 0.000 0.237 50 N C 1.572 177.244 175.510 0.271 0.000 1.258 50 N CA 0.898 54.038 53.050 0.150 0.000 0.866 50 N CB 1.463 40.013 38.487 0.105 0.000 1.102 50 N HN 0.432 nan 8.380 nan 0.000 0.440 51 S N 0.427 116.255 115.700 0.213 0.000 2.447 51 S HA -0.027 4.444 4.470 0.001 0.000 0.233 51 S C 0.439 175.306 174.600 0.446 0.000 1.006 51 S CA 0.345 58.713 58.200 0.280 0.000 0.957 51 S CB 0.004 63.321 63.200 0.194 0.000 0.773 51 S HN 0.383 nan 8.310 nan 0.000 0.507 52 S N 2.414 118.273 115.700 0.266 0.000 2.461 52 S HA 0.556 5.026 4.470 0.001 0.000 0.322 52 S C -0.852 173.729 174.600 -0.033 0.000 1.063 52 S CA -0.740 57.533 58.200 0.121 0.000 1.120 52 S CB 1.196 64.420 63.200 0.040 0.000 0.968 52 S HN 0.480 nan 8.310 nan 0.000 0.467 53 L N 5.301 126.332 121.223 -0.320 0.000 2.259 53 L HA 0.492 4.833 4.340 0.001 0.000 0.288 53 L C -0.255 176.350 176.870 -0.442 0.000 1.051 53 L CA -0.255 54.239 54.840 -0.575 0.000 0.824 53 L CB -0.175 41.035 42.059 -1.415 0.000 1.206 53 L HN 0.387 nan 8.230 nan 0.000 0.429 54 N N 5.464 123.997 118.700 -0.278 0.000 2.424 54 N HA 0.459 5.199 4.740 0.001 0.000 0.257 54 N C -0.777 174.591 175.510 -0.236 0.000 1.250 54 N CA -0.077 52.837 53.050 -0.228 0.000 0.946 54 N CB 1.599 39.995 38.487 -0.152 0.000 1.175 54 N HN 0.590 nan 8.380 nan 0.000 0.477 55 I N 1.392 121.838 120.570 -0.207 0.000 2.534 55 I HA 0.217 4.387 4.170 0.001 0.000 0.286 55 I C -0.126 175.908 176.117 -0.138 0.000 1.094 55 I CA -0.630 60.560 61.300 -0.184 0.000 1.055 55 I CB 1.817 39.685 38.000 -0.221 0.000 1.225 55 I HN 0.068 nan 8.210 nan 0.000 0.435 56 V N 4.008 123.854 119.914 -0.114 0.000 3.488 56 V HA 0.319 4.439 4.120 0.001 0.000 0.291 56 V C 0.618 176.658 176.094 -0.090 0.000 1.163 56 V CA -1.095 61.148 62.300 -0.096 0.000 0.971 56 V CB 0.931 32.705 31.823 -0.083 0.000 1.245 56 V HN 0.698 nan 8.190 nan 0.000 0.456 57 N N 2.041 120.690 118.700 -0.086 0.000 2.822 57 N HA -0.157 4.584 4.740 0.001 0.000 0.307 57 N C 0.182 175.638 175.510 -0.089 0.000 1.153 57 N CA 0.846 53.843 53.050 -0.090 0.000 0.852 57 N CB -0.450 37.986 38.487 -0.084 0.000 1.039 57 N HN 0.893 nan 8.380 nan 0.000 0.597 58 A N 3.107 125.877 122.820 -0.083 0.000 2.548 58 A HA 0.073 4.394 4.320 0.001 0.000 0.247 58 A C 0.636 178.171 177.584 -0.082 0.000 1.067 58 A CA 0.327 52.326 52.037 -0.062 0.000 0.757 58 A CB 0.382 19.366 19.000 -0.027 0.000 0.996 58 A HN 0.495 nan 8.150 nan 0.000 0.504 59 K N 2.138 122.497 120.400 -0.068 0.000 2.259 59 K HA 0.426 4.746 4.320 0.001 0.000 0.252 59 K C 0.074 176.685 176.600 0.017 0.000 0.936 59 K CA -0.621 55.595 56.287 -0.119 0.000 0.810 59 K CB 1.381 33.832 32.500 -0.083 0.000 1.143 59 K HN 0.641 nan 8.250 nan 0.000 0.427 60 F N 1.415 121.377 119.950 0.020 0.000 2.141 60 F HA -0.307 4.220 4.527 0.001 0.000 0.300 60 F C 1.613 177.426 175.800 0.021 0.000 1.079 60 F CA 0.941 58.948 58.000 0.012 0.000 1.264 60 F CB -0.019 38.988 39.000 0.012 0.000 1.011 60 F HN 0.641 nan 8.300 nan 0.000 0.487 61 E N 0.170 120.496 120.200 0.211 0.000 2.265 61 E HA -0.174 4.176 4.350 0.001 0.000 0.196 61 E C 1.425 178.146 176.600 0.201 0.000 0.996 61 E CA 1.137 57.636 56.400 0.164 0.000 0.832 61 E CB -0.477 29.294 29.700 0.118 0.000 0.756 61 E HN 0.391 nan 8.360 nan 0.000 0.491 62 D N 0.138 120.621 120.400 0.139 0.000 2.269 62 D HA -0.009 4.632 4.640 0.001 0.000 0.208 62 D C 0.168 176.563 176.300 0.158 0.000 0.963 62 D CA 0.401 54.455 54.000 0.090 0.000 0.864 62 D CB -0.096 40.712 40.800 0.014 0.000 0.936 62 D HN -0.020 nan 8.370 nan 0.000 0.505 63 S N 0.017 115.792 115.700 0.124 0.000 2.558 63 S HA 0.440 4.910 4.470 0.001 0.000 0.288 63 S C 0.762 175.368 174.600 0.010 0.000 1.318 63 S CA 0.279 58.481 58.200 0.003 0.000 1.056 63 S CB 1.299 64.492 63.200 -0.012 0.000 0.853 63 S HN 0.448 nan 8.310 nan 0.000 0.505 64 G N 1.451 110.062 108.800 -0.316 0.000 2.333 64 G HA2 0.285 4.246 3.960 0.001 0.000 0.288 64 G HA3 0.285 4.246 3.960 0.001 0.000 0.288 64 G C -1.837 172.951 174.900 -0.188 0.000 1.286 64 G CA -0.874 44.101 45.100 -0.207 0.000 0.865 64 G HN 0.618 nan 8.290 nan 0.000 0.506 65 E N -0.241 119.999 120.200 0.067 0.000 2.156 65 E HA 0.631 4.982 4.350 0.001 0.000 0.279 65 E C -1.369 175.325 176.600 0.155 0.000 0.965 65 E CA -0.598 55.944 56.400 0.237 0.000 0.789 65 E CB 0.962 30.796 29.700 0.224 0.000 1.098 65 E HN 0.387 nan 8.360 nan 0.000 0.397 66 Y N 2.682 123.107 120.300 0.209 0.000 2.524 66 Y HA 0.455 5.005 4.550 0.001 0.000 0.344 66 Y C -0.202 175.866 175.900 0.280 0.000 1.012 66 Y CA -0.735 57.520 58.100 0.259 0.000 1.068 66 Y CB 2.007 40.576 38.460 0.181 0.000 1.249 66 Y HN 0.450 nan 8.280 nan 0.000 0.468 67 K N 0.105 120.845 120.400 0.566 0.000 2.587 67 K HA 0.787 5.107 4.320 0.001 0.000 0.276 67 K C -1.667 175.180 176.600 0.412 0.000 0.956 67 K CA -0.874 55.660 56.287 0.410 0.000 0.857 67 K CB 1.287 33.925 32.500 0.231 0.000 1.431 67 K HN 0.765 nan 8.250 nan 0.000 0.420 68 c N -0.774 117.868 118.600 0.070 0.000 2.848 68 c HA 0.837 5.407 4.570 0.001 0.000 0.317 68 c C -0.880 173.066 174.090 -0.238 0.000 1.260 68 c CA -0.441 55.662 56.329 -0.376 0.000 1.656 68 c CB 1.516 43.307 42.510 -1.198 0.000 2.174 68 c HN 1.056 nan 8.230 nan 0.000 0.479 69 Q N 0.262 119.857 119.800 -0.342 0.000 2.482 69 Q HA 0.496 4.836 4.340 0.001 0.000 0.286 69 Q C -1.492 174.255 176.000 -0.422 0.000 1.007 69 Q CA -0.447 55.212 55.803 -0.241 0.000 0.801 69 Q CB 1.907 30.647 28.738 0.002 0.000 1.455 69 Q HN 0.975 nan 8.270 nan 0.000 0.398 70 H N 0.641 119.672 119.070 -0.066 0.000 2.915 70 H HA 0.160 4.716 4.556 0.001 0.000 0.298 70 H C 0.153 175.458 175.328 -0.038 0.000 1.516 70 H CA -0.475 55.532 56.048 -0.067 0.000 1.480 70 H CB 1.297 31.019 29.762 -0.066 0.000 1.847 70 H HN 0.672 nan 8.280 nan 0.000 0.806 71 Q N 0.581 120.460 119.800 0.131 0.000 2.002 71 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 71 Q C 0.689 176.714 176.000 0.042 0.000 0.988 71 Q CA 1.731 57.568 55.803 0.056 0.000 0.843 71 Q CB 0.138 28.895 28.738 0.031 0.000 0.908 71 Q HN 0.548 nan 8.270 nan 0.000 0.420 72 Q N 0.068 119.892 119.800 0.040 0.000 2.773 72 Q HA 0.471 4.811 4.340 0.001 0.000 0.373 72 Q C -1.748 174.269 176.000 0.028 0.000 0.940 72 Q CA -0.433 55.383 55.803 0.022 0.000 1.015 72 Q CB 0.586 29.326 28.738 0.004 0.000 1.349 72 Q HN 0.069 nan 8.270 nan 0.000 0.413 73 V N 0.487 120.427 119.914 0.042 0.000 3.178 73 V HA 0.414 4.534 4.120 0.001 0.000 0.302 73 V C -0.659 175.447 176.094 0.019 0.000 1.262 73 V CA -1.298 61.026 62.300 0.041 0.000 1.030 73 V CB 2.365 34.242 31.823 0.089 0.000 1.074 73 V HN 0.460 nan 8.190 nan 0.000 0.438 74 N N 2.104 120.808 118.700 0.007 0.000 2.499 74 N HA 0.256 4.997 4.740 0.001 0.000 0.281 74 N C -0.086 175.410 175.510 -0.023 0.000 1.098 74 N CA -0.437 52.605 53.050 -0.014 0.000 0.979 74 N CB 1.071 39.550 38.487 -0.015 0.000 1.121 74 N HN 0.901 nan 8.380 nan 0.000 0.466 75 E N 0.068 120.235 120.200 -0.055 0.000 2.492 75 E HA 0.002 4.353 4.350 0.001 0.000 0.266 75 E C 0.049 176.630 176.600 -0.032 0.000 1.047 75 E CA -0.106 56.254 56.400 -0.067 0.000 0.968 75 E CB 0.177 29.782 29.700 -0.159 0.000 0.960 75 E HN 0.560 nan 8.360 nan 0.000 0.452 76 S N 1.874 117.568 115.700 -0.010 0.000 2.624 76 S HA 0.051 4.522 4.470 0.001 0.000 0.263 76 S C 0.185 174.810 174.600 0.041 0.000 1.287 76 S CA -0.945 57.269 58.200 0.024 0.000 0.990 76 S CB 0.813 64.040 63.200 0.044 0.000 0.950 76 S HN 0.504 nan 8.310 nan 0.000 0.561 77 E N 2.263 122.495 120.200 0.053 0.000 2.292 77 E HA 0.220 4.570 4.350 0.001 0.000 0.265 77 E C -2.147 174.511 176.600 0.097 0.000 1.093 77 E CA -1.644 54.792 56.400 0.061 0.000 0.922 77 E CB -0.389 29.345 29.700 0.056 0.000 1.001 77 E HN 0.440 nan 8.360 nan 0.000 0.444 78 P HA -0.110 nan 4.420 nan 0.000 0.268 78 P C -0.632 176.777 177.300 0.182 0.000 1.189 78 P CA 0.285 63.482 63.100 0.160 0.000 0.771 78 P CB 0.525 32.309 31.700 0.140 0.000 0.822 79 V N 3.556 123.612 119.914 0.237 0.000 2.482 79 V HA 0.198 4.319 4.120 0.001 0.000 0.295 79 V C -0.725 175.543 176.094 0.289 0.000 1.026 79 V CA -0.630 61.804 62.300 0.223 0.000 0.856 79 V CB 1.107 33.026 31.823 0.161 0.000 1.001 79 V HN 0.399 nan 8.190 nan 0.000 0.424 80 Y N 5.282 125.680 120.300 0.163 0.000 2.309 80 Y HA 0.615 5.165 4.550 0.001 0.000 0.327 80 Y C -0.367 175.634 175.900 0.169 0.000 1.172 80 Y CA -0.257 57.951 58.100 0.180 0.000 1.280 80 Y CB 1.441 39.978 38.460 0.128 0.000 1.234 80 Y HN 0.590 nan 8.280 nan 0.000 0.512 81 L N 5.754 126.775 121.223 -0.337 0.000 2.381 81 L HA 0.493 4.834 4.340 0.001 0.000 0.274 81 L C -1.277 175.403 176.870 -0.317 0.000 0.988 81 L CA -0.473 54.261 54.840 -0.176 0.000 0.824 81 L CB 1.812 43.804 42.059 -0.112 0.000 1.263 81 L HN 0.726 nan 8.230 nan 0.000 0.410 82 E N 3.326 123.519 120.200 -0.012 0.000 2.210 82 E HA 0.605 4.955 4.350 0.001 0.000 0.266 82 E C -1.672 174.932 176.600 0.007 0.000 0.883 82 E CA -0.782 55.615 56.400 -0.005 0.000 0.761 82 E CB 2.110 31.904 29.700 0.157 0.000 1.156 82 E HN 0.512 nan 8.360 nan 0.000 0.412 83 V N 4.934 124.783 119.914 -0.108 0.000 2.483 83 V HA 0.477 4.598 4.120 0.001 0.000 0.295 83 V C -0.702 175.345 176.094 -0.078 0.000 1.035 83 V CA -0.378 61.967 62.300 0.076 0.000 0.896 83 V CB 0.789 32.747 31.823 0.226 0.000 0.986 83 V HN 0.539 nan 8.190 nan 0.000 0.447 84 F N 1.519 121.644 119.950 0.291 0.000 2.598 84 F HA 0.696 5.223 4.527 0.000 0.000 0.327 84 F C 0.348 176.556 175.800 0.681 0.000 1.057 84 F CA -0.797 57.422 58.000 0.364 0.000 0.957 84 F CB 2.179 41.319 39.000 0.232 0.000 1.278 84 F HN 0.346 nan 8.300 nan 0.000 0.484 85 S N 1.386 117.562 115.700 0.794 0.000 2.789 85 S HA 0.566 5.036 4.470 0.001 0.000 0.286 85 S C -1.746 173.066 174.600 0.352 0.000 1.153 85 S CA -0.268 58.323 58.200 0.652 0.000 1.084 85 S CB 0.336 63.811 63.200 0.459 0.000 1.036 85 S HN 0.728 nan 8.310 nan 0.000 0.484 86 D N 2.362 122.934 120.400 0.287 0.000 2.807 86 D HA 0.110 4.750 4.640 0.001 0.000 0.279 86 D C 0.180 176.501 176.300 0.035 0.000 1.247 86 D CA -0.448 53.621 54.000 0.115 0.000 0.749 86 D CB 0.494 41.516 40.800 0.370 0.000 1.264 86 D HN 0.492 nan 8.370 nan 0.000 0.421 87 W N 0.719 122.007 121.300 -0.019 0.000 2.354 87 W HA 0.090 4.751 4.660 0.000 0.000 0.315 87 W C 0.742 177.330 176.519 0.115 0.000 1.206 87 W CA 0.738 57.999 57.345 -0.139 0.000 1.290 87 W CB 0.139 29.261 29.460 -0.562 0.000 1.152 87 W HN 0.176 nan 8.180 nan 0.000 0.489 88 L N 0.490 121.970 121.223 0.429 0.000 2.362 88 L HA 0.442 4.783 4.340 0.001 0.000 0.271 88 L C -0.942 176.082 176.870 0.257 0.000 1.002 88 L CA -1.031 54.020 54.840 0.352 0.000 0.818 88 L CB 2.072 44.265 42.059 0.224 0.000 1.298 88 L HN -0.329 nan 8.230 nan 0.000 0.420 89 L N 3.613 124.876 121.223 0.066 0.000 2.409 89 L HA 0.527 4.867 4.340 0.001 0.000 0.272 89 L C -1.180 175.550 176.870 -0.233 0.000 0.980 89 L CA -0.492 54.176 54.840 -0.286 0.000 0.826 89 L CB 1.842 43.373 42.059 -0.880 0.000 1.268 89 L HN 0.438 nan 8.230 nan 0.000 0.407 90 L N 4.833 125.934 121.223 -0.203 0.000 2.281 90 L HA 0.481 4.821 4.340 0.001 0.000 0.285 90 L C -0.457 176.269 176.870 -0.239 0.000 1.074 90 L CA 0.502 55.266 54.840 -0.127 0.000 0.817 90 L CB 0.722 42.788 42.059 0.012 0.000 1.168 90 L HN 0.719 nan 8.230 nan 0.000 0.434 91 Q N 4.177 123.768 119.800 -0.349 0.000 2.274 91 Q HA 0.815 5.156 4.340 0.001 0.000 0.260 91 Q C -0.983 174.808 176.000 -0.349 0.000 0.974 91 Q CA -0.861 54.668 55.803 -0.457 0.000 0.876 91 Q CB 2.045 30.205 28.738 -0.964 0.000 1.297 91 Q HN 0.835 nan 8.270 nan 0.000 0.446 92 A N 0.846 123.642 122.820 -0.040 0.000 2.386 92 A HA 0.479 4.799 4.320 0.001 0.000 0.311 92 A C 0.719 178.555 177.584 0.420 0.000 1.068 92 A CA -0.473 51.641 52.037 0.129 0.000 0.743 92 A CB 1.313 20.340 19.000 0.045 0.000 1.258 92 A HN 0.856 nan 8.150 nan 0.000 0.429 93 S N 1.380 117.370 115.700 0.484 0.000 2.354 93 S HA 0.200 4.670 4.470 0.001 0.000 0.219 93 S C 0.946 175.647 174.600 0.168 0.000 1.035 93 S CA 1.290 59.676 58.200 0.311 0.000 1.037 93 S CB -0.373 63.008 63.200 0.302 0.000 0.956 93 S HN 2.131 nan 8.310 nan 0.000 0.428 94 A N 0.227 123.131 122.820 0.141 0.000 2.435 94 A HA 0.667 4.987 4.320 0.001 0.000 0.304 94 A C 0.256 177.889 177.584 0.082 0.000 1.064 94 A CA -0.702 51.393 52.037 0.097 0.000 0.727 94 A CB 1.204 20.250 19.000 0.076 0.000 1.284 94 A HN 0.296 nan 8.150 nan 0.000 0.415 95 E N 0.119 120.368 120.200 0.082 0.000 2.442 95 E HA 0.142 4.493 4.350 0.001 0.000 0.195 95 E C -0.397 176.241 176.600 0.062 0.000 1.030 95 E CA 0.666 57.110 56.400 0.073 0.000 0.869 95 E CB 0.355 30.108 29.700 0.088 0.000 0.857 95 E HN 0.424 nan 8.360 nan 0.000 0.505 96 V N 1.144 121.093 119.914 0.059 0.000 2.709 96 V HA 0.361 4.481 4.120 0.001 0.000 0.308 96 V C -0.479 175.642 176.094 0.045 0.000 1.062 96 V CA -0.975 61.356 62.300 0.051 0.000 0.901 96 V CB 2.235 34.088 31.823 0.051 0.000 1.003 96 V HN -0.218 nan 8.190 nan 0.000 0.425 97 V N 4.069 124.005 119.914 0.038 0.000 2.686 97 V HA 0.453 4.573 4.120 0.001 0.000 0.306 97 V C -0.166 175.944 176.094 0.027 0.000 1.065 97 V CA -0.697 61.622 62.300 0.032 0.000 0.894 97 V CB 2.156 33.993 31.823 0.023 0.000 1.004 97 V HN 0.797 nan 8.190 nan 0.000 0.424 98 M N 2.707 122.322 119.600 0.026 0.000 2.246 98 M HA 0.188 4.669 4.480 0.001 0.000 0.350 98 M C 0.582 176.893 176.300 0.018 0.000 1.406 98 M CA 0.403 55.716 55.300 0.022 0.000 1.089 98 M CB -0.136 32.477 32.600 0.022 0.000 1.782 98 M HN 0.836 nan 8.290 nan 0.000 0.457 99 E N 1.267 121.477 120.200 0.017 0.000 2.765 99 E HA 0.048 4.398 4.350 0.001 0.000 0.256 99 E C 1.029 177.634 176.600 0.010 0.000 0.935 99 E CA 1.188 57.596 56.400 0.013 0.000 0.954 99 E CB 0.263 29.971 29.700 0.013 0.000 0.908 99 E HN 0.922 nan 8.360 nan 0.000 0.500 100 G N 3.324 112.126 108.800 0.005 0.000 2.238 100 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 100 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 100 G C 0.206 175.106 174.900 0.001 0.000 0.996 100 G CA -0.060 45.042 45.100 0.002 0.000 0.632 100 G HN 0.507 nan 8.290 nan 0.000 0.503 101 Q N 1.152 120.954 119.800 0.004 0.000 2.316 101 Q HA 0.513 4.854 4.340 0.001 0.000 0.215 101 Q C -2.217 173.777 176.000 -0.010 0.000 1.020 101 Q CA -1.473 54.336 55.803 0.009 0.000 0.970 101 Q CB 0.870 29.621 28.738 0.022 0.000 1.187 101 Q HN 0.392 nan 8.270 nan 0.000 0.546 102 P HA 0.325 nan 4.420 nan 0.000 0.284 102 P C -1.093 176.171 177.300 -0.061 0.000 1.258 102 P CA -0.529 62.538 63.100 -0.055 0.000 0.824 102 P CB 1.041 32.785 31.700 0.073 0.000 1.038 103 L N 2.969 124.033 121.223 -0.266 0.000 2.438 103 L HA 0.583 4.923 4.340 0.001 0.000 0.270 103 L C -1.792 174.863 176.870 -0.358 0.000 0.972 103 L CA -0.593 54.148 54.840 -0.165 0.000 0.831 103 L CB 1.143 43.117 42.059 -0.142 0.000 1.273 103 L HN 0.127 nan 8.230 nan 0.000 0.405 104 F N 5.483 125.434 119.950 0.002 0.000 2.493 104 F HA 0.644 5.171 4.527 0.000 0.000 0.329 104 F C -0.490 175.311 175.800 0.002 0.000 1.126 104 F CA -0.571 57.446 58.000 0.029 0.000 0.937 104 F CB 1.692 40.788 39.000 0.160 0.000 1.146 104 F HN 0.211 nan 8.300 nan 0.000 0.442 105 L N 3.751 124.959 121.223 -0.025 0.000 2.334 105 L HA 0.700 5.040 4.340 0.001 0.000 0.276 105 L C -0.363 176.380 176.870 -0.212 0.000 1.014 105 L CA -0.928 53.805 54.840 -0.178 0.000 0.815 105 L CB 2.359 44.226 42.059 -0.319 0.000 1.268 105 L HN 0.596 nan 8.230 nan 0.000 0.428 106 R N 1.665 121.984 120.500 -0.302 0.000 2.538 106 R HA 0.359 4.700 4.340 0.001 0.000 0.292 106 R C -1.553 174.685 176.300 -0.102 0.000 1.008 106 R CA -0.493 55.447 56.100 -0.267 0.000 0.896 106 R CB 1.922 31.798 30.300 -0.706 0.000 1.187 106 R HN 0.746 nan 8.270 nan 0.000 0.440 107 c N 4.898 123.570 118.600 0.120 0.000 2.322 107 c HA 0.330 4.900 4.570 0.001 0.000 0.343 107 c C -0.310 173.788 174.090 0.013 0.000 1.190 107 c CA -0.194 56.151 56.329 0.027 0.000 1.704 107 c CB -1.111 41.316 42.510 -0.138 0.000 2.293 107 c HN 0.789 nan 8.230 nan 0.000 0.523 108 H N 3.058 122.046 119.070 -0.136 0.000 2.488 108 H HA 0.565 5.121 4.556 0.001 0.000 0.322 108 H C 0.436 175.834 175.328 0.117 0.000 1.078 108 H CA 0.630 56.624 56.048 -0.091 0.000 1.260 108 H CB 1.209 30.826 29.762 -0.241 0.000 1.425 108 H HN 0.802 nan 8.280 nan 0.000 0.471 109 G N 4.035 112.689 108.800 -0.243 0.000 2.425 109 G HA2 0.100 4.061 3.960 0.001 0.000 0.302 109 G HA3 0.100 4.061 3.960 0.001 0.000 0.302 109 G C -0.648 174.119 174.900 -0.222 0.000 1.159 109 G CA -0.858 44.192 45.100 -0.083 0.000 0.865 109 G HN 0.672 nan 8.290 nan 0.000 0.515 110 W N 1.936 123.006 121.300 -0.383 0.000 2.187 110 W HA 0.089 4.749 4.660 0.000 0.000 0.348 110 W C 0.885 176.832 176.519 -0.953 0.000 1.282 110 W CA 0.056 56.824 57.345 -0.962 0.000 1.271 110 W CB 0.162 29.047 29.460 -0.959 0.000 1.170 110 W HN 0.770 nan 8.180 nan 0.000 0.583 111 R N 2.958 122.412 120.500 -1.742 0.000 3.913 111 R HA -0.364 3.976 4.340 0.001 0.000 0.308 111 R C 0.831 176.653 176.300 -0.797 0.000 1.225 111 R CA 1.247 56.574 56.100 -1.289 0.000 0.869 111 R CB -1.652 27.784 30.300 -1.440 0.000 1.266 111 R HN 0.680 nan 8.270 nan 0.000 0.534 112 N N -1.534 116.810 118.700 -0.593 0.000 2.782 112 N HA -0.188 4.552 4.740 0.001 0.000 0.251 112 N C -0.006 175.409 175.510 -0.158 0.000 1.101 112 N CA 1.431 54.300 53.050 -0.301 0.000 0.764 112 N CB -0.706 37.701 38.487 -0.133 0.000 1.122 112 N HN 0.354 nan 8.380 nan 0.000 0.561 113 W N 0.859 122.025 121.300 -0.222 0.000 1.645 113 W HA 0.195 4.855 4.660 0.000 0.000 0.351 113 W C 1.089 177.445 176.519 -0.273 0.000 1.568 113 W CA 0.364 57.558 57.345 -0.252 0.000 1.739 113 W CB -0.287 28.942 29.460 -0.386 0.000 1.441 113 W HN 0.035 nan 8.180 nan 0.000 0.759 114 D N -0.242 120.119 120.400 -0.066 0.000 2.185 114 D HA 0.398 5.039 4.640 0.001 0.000 0.247 114 D C -0.829 175.230 176.300 -0.402 0.000 1.027 114 D CA -0.314 53.531 54.000 -0.258 0.000 0.861 114 D CB 2.326 42.960 40.800 -0.276 0.000 1.202 114 D HN -0.195 nan 8.370 nan 0.000 0.453 115 V N 2.311 121.928 119.914 -0.495 0.000 2.769 115 V HA 0.468 4.588 4.120 0.001 0.000 0.312 115 V C -0.893 174.814 176.094 -0.645 0.000 1.061 115 V CA -0.728 61.333 62.300 -0.398 0.000 0.931 115 V CB 1.438 33.160 31.823 -0.169 0.000 1.010 115 V HN 0.458 nan 8.190 nan 0.000 0.433 116 Y N 0.443 120.668 120.300 -0.125 0.000 2.633 116 Y HA 0.516 5.066 4.550 0.001 0.000 0.339 116 Y C 0.554 176.353 175.900 -0.168 0.000 1.045 116 Y CA -1.431 56.503 58.100 -0.277 0.000 1.098 116 Y CB 1.391 39.556 38.460 -0.492 0.000 1.296 116 Y HN 0.533 nan 8.280 nan 0.000 0.494 117 K N 0.561 120.949 120.400 -0.019 0.000 3.451 117 K HA -0.145 4.175 4.320 0.001 0.000 0.273 117 K C -1.284 175.481 176.600 0.275 0.000 0.944 117 K CA 0.058 56.502 56.287 0.263 0.000 0.734 117 K CB -1.127 31.500 32.500 0.210 0.000 1.437 117 K HN 0.313 nan 8.250 nan 0.000 0.454 118 V N 2.242 122.281 119.914 0.209 0.000 2.546 118 V HA 0.417 4.538 4.120 0.001 0.000 0.284 118 V C 0.519 176.769 176.094 0.260 0.000 1.050 118 V CA -0.202 62.189 62.300 0.151 0.000 0.981 118 V CB 1.268 33.105 31.823 0.023 0.000 0.990 118 V HN 0.226 nan 8.190 nan 0.000 0.474 119 I N 5.093 125.756 120.570 0.155 0.000 2.534 119 I HA 0.394 4.564 4.170 0.001 0.000 0.288 119 I C -1.284 174.871 176.117 0.063 0.000 1.077 119 I CA -0.599 60.801 61.300 0.166 0.000 1.051 119 I CB 1.889 39.992 38.000 0.170 0.000 1.234 119 I HN 0.444 nan 8.210 nan 0.000 0.425 120 Y N 4.954 125.348 120.300 0.156 0.000 2.308 120 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 120 Y C -0.614 175.274 175.900 -0.020 0.000 1.111 120 Y CA -0.121 58.077 58.100 0.163 0.000 1.179 120 Y CB 1.088 39.659 38.460 0.185 0.000 1.201 120 Y HN 0.321 nan 8.280 nan 0.000 0.483 121 Y N 1.777 122.007 120.300 -0.117 0.000 2.429 121 Y HA 0.441 4.991 4.550 0.000 0.000 0.342 121 Y C -0.239 175.427 175.900 -0.390 0.000 1.004 121 Y CA -1.568 56.304 58.100 -0.379 0.000 1.075 121 Y CB 1.945 39.817 38.460 -0.981 0.000 1.214 121 Y HN 0.355 nan 8.280 nan 0.000 0.455 122 K N 2.836 123.086 120.400 -0.250 0.000 2.502 122 K HA 0.258 4.578 4.320 0.001 0.000 0.254 122 K C -1.157 175.292 176.600 -0.252 0.000 0.947 122 K CA -0.363 55.625 56.287 -0.498 0.000 0.834 122 K CB 0.698 32.772 32.500 -0.710 0.000 1.112 122 K HN 0.781 nan 8.250 nan 0.000 0.427 123 D N 3.506 123.804 120.400 -0.169 0.000 2.746 123 D HA -0.175 4.465 4.640 0.001 0.000 0.236 123 D C 0.667 176.979 176.300 0.020 0.000 1.129 123 D CA 1.751 55.722 54.000 -0.048 0.000 0.691 123 D CB -1.047 39.714 40.800 -0.065 0.000 1.077 123 D HN 1.122 nan 8.370 nan 0.000 0.432 124 G N -0.791 108.057 108.800 0.081 0.000 2.212 124 G HA2 -0.343 3.618 3.960 0.001 0.000 0.266 124 G HA3 -0.343 3.618 3.960 0.001 0.000 0.266 124 G C 0.144 175.153 174.900 0.183 0.000 0.978 124 G CA 0.684 45.887 45.100 0.172 0.000 0.632 124 G HN 0.434 nan 8.290 nan 0.000 0.537 125 E N 0.690 120.930 120.200 0.066 0.000 2.266 125 E HA 0.612 4.963 4.350 0.001 0.000 0.277 125 E C 0.729 177.244 176.600 -0.140 0.000 1.018 125 E CA 0.175 56.573 56.400 -0.004 0.000 0.840 125 E CB 1.536 31.207 29.700 -0.048 0.000 1.082 125 E HN 0.657 nan 8.360 nan 0.000 0.395 126 A N 2.410 125.072 122.820 -0.262 0.000 2.425 126 A HA 0.176 4.496 4.320 0.001 0.000 0.242 126 A C 0.464 177.869 177.584 -0.298 0.000 1.077 126 A CA 0.009 51.707 52.037 -0.565 0.000 0.781 126 A CB 0.335 19.094 19.000 -0.401 0.000 1.020 126 A HN 0.546 nan 8.150 nan 0.000 0.494 127 L N -0.310 120.766 121.223 -0.244 0.000 2.658 127 L HA 0.414 4.755 4.340 0.001 0.000 0.201 127 L C 0.004 176.890 176.870 0.027 0.000 1.050 127 L CA 1.181 55.984 54.840 -0.062 0.000 0.893 127 L CB 0.151 42.217 42.059 0.012 0.000 1.503 127 L HN 0.624 nan 8.230 nan 0.000 0.485 128 K N -0.877 119.597 120.400 0.123 0.000 2.508 128 K HA 0.438 4.759 4.320 0.001 0.000 0.260 128 K C -1.965 174.784 176.600 0.248 0.000 0.949 128 K CA -0.472 55.928 56.287 0.188 0.000 0.834 128 K CB 2.541 35.281 32.500 0.401 0.000 1.365 128 K HN -0.088 nan 8.250 nan 0.000 0.437 129 Y N 0.172 120.404 120.300 -0.114 0.000 2.534 129 Y HA 0.642 5.192 4.550 0.000 0.000 0.345 129 Y C -2.103 173.593 175.900 -0.339 0.000 1.031 129 Y CA -0.787 57.273 58.100 -0.065 0.000 1.022 129 Y CB 1.407 39.814 38.460 -0.089 0.000 1.292 129 Y HN 0.688 nan 8.280 nan 0.000 0.459 130 W N 4.105 124.843 121.300 -0.936 0.000 3.042 130 W HA 0.401 5.061 4.660 0.000 0.000 0.342 130 W C -0.643 175.453 176.519 -0.705 0.000 1.240 130 W CA -0.743 56.142 57.345 -0.768 0.000 1.166 130 W CB 0.554 29.887 29.460 -0.211 0.000 1.469 130 W HN 0.602 nan 8.180 nan 0.000 0.579 131 Y N 0.716 120.951 120.300 -0.108 0.000 2.280 131 Y HA 0.217 4.768 4.550 0.001 0.000 0.267 131 Y C 0.921 176.971 175.900 0.251 0.000 1.070 131 Y CA 1.376 59.543 58.100 0.113 0.000 1.079 131 Y CB -0.130 38.417 38.460 0.146 0.000 1.026 131 Y HN 0.159 nan 8.280 nan 0.000 0.479 132 E N 3.130 123.573 120.200 0.404 0.000 2.324 132 E HA -0.011 4.340 4.350 0.001 0.000 0.271 132 E C -0.141 176.508 176.600 0.082 0.000 1.028 132 E CA -0.194 56.335 56.400 0.215 0.000 0.890 132 E CB 0.114 29.988 29.700 0.291 0.000 1.004 132 E HN 0.475 nan 8.360 nan 0.000 0.431 133 N N 3.194 121.857 118.700 -0.062 0.000 2.267 133 N HA -0.122 4.619 4.740 0.001 0.000 0.226 133 N C -0.225 175.224 175.510 -0.101 0.000 1.314 133 N CA 0.511 53.532 53.050 -0.048 0.000 0.887 133 N CB 0.779 39.212 38.487 -0.089 0.000 1.120 133 N HN 0.515 nan 8.380 nan 0.000 0.440 134 H N -1.133 117.725 119.070 -0.353 0.000 3.471 134 H HA 0.411 4.967 4.556 0.001 0.000 0.318 134 H C -1.102 174.100 175.328 -0.210 0.000 1.676 134 H CA -0.643 55.090 56.048 -0.524 0.000 1.293 134 H CB 0.872 29.783 29.762 -1.418 0.000 1.738 134 H HN 0.780 nan 8.280 nan 0.000 0.690 135 N N 1.423 119.621 118.700 -0.837 0.000 2.707 135 N HA 0.105 4.845 4.740 0.001 0.000 0.249 135 N C -0.913 174.356 175.510 -0.400 0.000 1.299 135 N CA -0.517 52.284 53.050 -0.415 0.000 0.769 135 N CB -0.308 38.002 38.487 -0.295 0.000 1.236 135 N HN 0.758 nan 8.380 nan 0.000 0.524 136 I N 1.040 121.402 120.570 -0.348 0.000 3.184 136 I HA -0.166 4.004 4.170 0.001 0.000 0.333 136 I C -0.333 175.658 176.117 -0.208 0.000 1.214 136 I CA 1.054 62.194 61.300 -0.265 0.000 1.465 136 I CB 0.298 37.930 38.000 -0.613 0.000 1.308 136 I HN 0.599 nan 8.210 nan 0.000 0.525 137 S N 7.585 123.211 115.700 -0.125 0.000 2.526 137 S HA 0.738 5.208 4.470 0.001 0.000 0.293 137 S C -0.761 173.661 174.600 -0.297 0.000 1.092 137 S CA -0.804 57.237 58.200 -0.265 0.000 0.980 137 S CB 1.304 64.424 63.200 -0.133 0.000 1.048 137 S HN 0.562 nan 8.310 nan 0.000 0.483 138 I N 3.932 124.202 120.570 -0.500 0.000 2.478 138 I HA 0.254 4.425 4.170 0.001 0.000 0.287 138 I C 1.253 177.157 176.117 -0.356 0.000 1.042 138 I CA -0.677 60.428 61.300 -0.325 0.000 1.067 138 I CB 2.360 40.218 38.000 -0.237 0.000 1.233 138 I HN 0.890 nan 8.210 nan 0.000 0.431 139 T N 1.985 116.417 114.554 -0.203 0.000 2.673 139 T HA -0.048 4.303 4.350 0.001 0.000 0.248 139 T C 0.858 175.503 174.700 -0.092 0.000 1.080 139 T CA 0.684 62.705 62.100 -0.132 0.000 1.203 139 T CB -0.248 68.584 68.868 -0.061 0.000 0.893 139 T HN 0.437 nan 8.240 nan 0.000 0.404 140 N N 2.167 120.831 118.700 -0.060 0.000 2.420 140 N HA 0.484 5.224 4.740 0.001 0.000 0.249 140 N C -0.935 174.552 175.510 -0.038 0.000 1.033 140 N CA -0.236 52.792 53.050 -0.036 0.000 0.944 140 N CB 0.789 39.264 38.487 -0.020 0.000 1.113 140 N HN 0.690 nan 8.380 nan 0.000 0.502 141 A N 3.213 126.013 122.820 -0.033 0.000 2.309 141 A HA 0.426 4.747 4.320 0.001 0.000 0.290 141 A C 0.440 178.021 177.584 -0.005 0.000 1.206 141 A CA -0.391 51.631 52.037 -0.025 0.000 0.850 141 A CB 0.021 19.006 19.000 -0.024 0.000 1.118 141 A HN 0.668 nan 8.150 nan 0.000 0.523 142 T N 1.205 115.761 114.554 0.002 0.000 2.824 142 T HA 0.239 4.590 4.350 0.001 0.000 0.277 142 T C 1.322 176.034 174.700 0.020 0.000 0.975 142 T CA -0.003 62.104 62.100 0.010 0.000 0.966 142 T CB 1.461 70.336 68.868 0.012 0.000 1.054 142 T HN 0.678 nan 8.240 nan 0.000 0.533 143 V N 0.138 120.065 119.914 0.021 0.000 3.506 143 V HA 0.070 4.191 4.120 0.001 0.000 0.263 143 V C 1.559 177.673 176.094 0.034 0.000 1.203 143 V CA 1.128 63.444 62.300 0.028 0.000 1.133 143 V CB -0.547 31.290 31.823 0.023 0.000 0.802 143 V HN 0.789 nan 8.190 nan 0.000 0.459 144 E N -0.187 120.031 120.200 0.030 0.000 2.481 144 E HA -0.057 4.294 4.350 0.001 0.000 0.195 144 E C 1.422 178.050 176.600 0.047 0.000 1.047 144 E CA 0.662 57.081 56.400 0.030 0.000 0.867 144 E CB 0.016 29.727 29.700 0.020 0.000 0.858 144 E HN 0.579 nan 8.360 nan 0.000 0.513 145 D N 0.256 120.695 120.400 0.065 0.000 2.347 145 D HA 0.026 4.667 4.640 0.001 0.000 0.213 145 D C 0.141 176.552 176.300 0.184 0.000 0.985 145 D CA 0.332 54.403 54.000 0.119 0.000 0.879 145 D CB 0.226 41.082 40.800 0.094 0.000 0.919 145 D HN 0.007 nan 8.370 nan 0.000 0.526 146 S N -0.172 115.603 115.700 0.125 0.000 2.579 146 S HA 0.482 4.952 4.470 0.001 0.000 0.275 146 S C 0.772 175.459 174.600 0.145 0.000 1.345 146 S CA 0.101 58.387 58.200 0.144 0.000 1.031 146 S CB 1.622 64.875 63.200 0.088 0.000 0.892 146 S HN 0.432 nan 8.310 nan 0.000 0.529 147 G N 0.448 109.357 108.800 0.182 0.000 2.351 147 G HA2 0.363 4.323 3.960 0.001 0.000 0.279 147 G HA3 0.363 4.323 3.960 0.001 0.000 0.279 147 G C -0.880 174.114 174.900 0.157 0.000 1.297 147 G CA -0.165 44.990 45.100 0.092 0.000 0.886 147 G HN 0.934 nan 8.290 nan 0.000 0.493 148 T N -0.933 113.648 114.554 0.045 0.000 2.815 148 T HA 0.725 5.076 4.350 0.001 0.000 0.289 148 T C -1.097 173.655 174.700 0.087 0.000 1.000 148 T CA -0.471 61.719 62.100 0.151 0.000 0.958 148 T CB 0.740 69.686 68.868 0.130 0.000 0.944 148 T HN 0.568 nan 8.240 nan 0.000 0.442 149 Y N 3.147 123.519 120.300 0.121 0.000 2.519 149 Y HA 0.748 5.299 4.550 0.000 0.000 0.324 149 Y C -0.120 175.914 175.900 0.223 0.000 1.214 149 Y CA -0.797 57.377 58.100 0.123 0.000 1.260 149 Y CB 1.289 39.815 38.460 0.111 0.000 1.311 149 Y HN 0.877 nan 8.280 nan 0.000 0.505 150 Y N -1.576 118.921 120.300 0.330 0.000 2.661 150 Y HA 0.547 5.098 4.550 0.000 0.000 0.339 150 Y C -1.541 174.503 175.900 0.239 0.000 1.186 150 Y CA -2.314 55.905 58.100 0.198 0.000 1.137 150 Y CB 0.107 38.614 38.460 0.078 0.000 1.354 150 Y HN 0.848 nan 8.280 nan 0.000 0.469 151 c N 0.685 119.514 118.600 0.381 0.000 2.779 151 c HA 1.029 5.599 4.570 0.001 0.000 0.314 151 c C -0.124 174.111 174.090 0.241 0.000 1.231 151 c CA -0.111 56.340 56.329 0.203 0.000 1.652 151 c CB 1.299 43.715 42.510 -0.158 0.000 2.198 151 c HN 1.346 nan 8.230 nan 0.000 0.483 152 T N -0.630 114.053 114.554 0.214 0.000 2.908 152 T HA 0.926 5.276 4.350 0.001 0.000 0.290 152 T C -0.184 174.599 174.700 0.139 0.000 1.034 152 T CA 0.172 62.388 62.100 0.192 0.000 1.010 152 T CB 1.590 70.599 68.868 0.235 0.000 1.068 152 T HN 2.242 nan 8.240 nan 0.000 0.481 153 G N 0.597 109.478 108.800 0.137 0.000 2.601 153 G HA2 0.528 4.488 3.960 0.001 0.000 0.291 153 G HA3 0.528 4.488 3.960 0.001 0.000 0.291 153 G C -1.923 173.064 174.900 0.145 0.000 1.456 153 G CA -1.057 44.113 45.100 0.118 0.000 0.804 153 G HN 0.834 nan 8.290 nan 0.000 0.499 154 K N 0.415 120.890 120.400 0.124 0.000 2.213 154 K HA 0.650 4.970 4.320 0.001 0.000 0.270 154 K C -0.907 175.799 176.600 0.176 0.000 1.002 154 K CA -0.507 55.865 56.287 0.140 0.000 0.868 154 K CB 1.574 34.141 32.500 0.112 0.000 1.093 154 K HN 0.241 nan 8.250 nan 0.000 0.454 155 V N 5.894 125.972 119.914 0.274 0.000 2.448 155 V HA 0.304 4.424 4.120 0.001 0.000 0.295 155 V C -0.003 176.207 176.094 0.193 0.000 1.025 155 V CA -0.586 61.784 62.300 0.117 0.000 0.859 155 V CB 0.494 32.375 31.823 0.097 0.000 0.988 155 V HN 1.184 nan 8.190 nan 0.000 0.431 156 W N 1.831 123.185 121.300 0.089 0.000 1.958 156 W HA -0.332 4.328 4.660 0.001 0.000 0.295 156 W C 1.418 177.962 176.519 0.041 0.000 1.869 156 W CA 1.382 58.730 57.345 0.006 0.000 2.138 156 W CB -0.818 28.617 29.460 -0.041 0.000 0.945 156 W HN 0.499 nan 8.180 nan 0.000 0.448 157 Q N -0.775 119.226 119.800 0.334 0.000 2.028 157 Q HA 0.425 4.765 4.340 0.001 0.000 0.207 157 Q C -0.424 175.609 176.000 0.053 0.000 0.776 157 Q CA 0.340 56.233 55.803 0.149 0.000 1.015 157 Q CB 0.787 29.584 28.738 0.098 0.000 1.215 157 Q HN 0.270 nan 8.270 nan 0.000 0.445 158 L N 0.673 121.918 121.223 0.038 0.000 2.323 158 L HA 0.529 4.869 4.340 0.001 0.000 0.265 158 L C -0.321 176.270 176.870 -0.466 0.000 1.012 158 L CA -0.834 53.851 54.840 -0.259 0.000 0.820 158 L CB 1.874 43.670 42.059 -0.438 0.000 1.334 158 L HN -0.099 nan 8.230 nan 0.000 0.427 159 D N 0.975 121.037 120.400 -0.563 0.000 2.210 159 D HA 0.454 5.094 4.640 0.001 0.000 0.249 159 D C -1.233 174.627 176.300 -0.733 0.000 1.062 159 D CA 0.206 53.951 54.000 -0.425 0.000 0.891 159 D CB 1.630 42.300 40.800 -0.216 0.000 1.186 159 D HN 0.206 nan 8.370 nan 0.000 0.432 160 Y N -0.171 120.081 120.300 -0.080 0.000 2.534 160 Y HA 0.270 4.820 4.550 0.000 0.000 0.345 160 Y C 0.169 176.066 175.900 -0.006 0.000 1.031 160 Y CA -1.025 57.027 58.100 -0.081 0.000 1.022 160 Y CB 2.101 40.520 38.460 -0.068 0.000 1.292 160 Y HN 0.231 nan 8.280 nan 0.000 0.459 161 E N 1.475 121.765 120.200 0.150 0.000 2.212 161 E HA 0.607 4.957 4.350 0.001 0.000 0.268 161 E C -0.938 175.718 176.600 0.093 0.000 0.902 161 E CA -0.731 55.708 56.400 0.064 0.000 0.779 161 E CB 1.316 30.963 29.700 -0.089 0.000 1.172 161 E HN 0.664 nan 8.360 nan 0.000 0.409 162 S N 3.176 118.933 115.700 0.095 0.000 2.693 162 S HA 0.334 4.804 4.470 0.001 0.000 0.276 162 S C 0.081 174.700 174.600 0.032 0.000 1.192 162 S CA -0.986 57.271 58.200 0.096 0.000 0.994 162 S CB 1.183 64.452 63.200 0.115 0.000 1.012 162 S HN 0.523 nan 8.310 nan 0.000 0.550 163 E N 2.476 122.693 120.200 0.029 0.000 2.373 163 E HA 0.262 4.612 4.350 0.001 0.000 0.267 163 E C -2.030 174.605 176.600 0.057 0.000 1.032 163 E CA -1.645 54.769 56.400 0.023 0.000 0.889 163 E CB 0.224 29.939 29.700 0.025 0.000 0.984 163 E HN 0.518 nan 8.360 nan 0.000 0.425 164 P HA 0.168 nan 4.420 nan 0.000 0.274 164 P C -0.688 176.703 177.300 0.151 0.000 1.237 164 P CA -0.477 62.721 63.100 0.165 0.000 0.793 164 P CB 0.811 32.589 31.700 0.129 0.000 0.977 165 L N 2.210 123.551 121.223 0.197 0.000 2.470 165 L HA 0.479 4.820 4.340 0.001 0.000 0.268 165 L C -0.952 176.037 176.870 0.198 0.000 0.964 165 L CA -0.655 54.282 54.840 0.162 0.000 0.839 165 L CB 1.395 43.526 42.059 0.120 0.000 1.276 165 L HN 0.184 nan 8.230 nan 0.000 0.403 166 N N 5.196 123.990 118.700 0.156 0.000 2.514 166 N HA 0.540 5.280 4.740 0.001 0.000 0.277 166 N C -1.040 174.557 175.510 0.146 0.000 1.126 166 N CA 0.041 53.185 53.050 0.157 0.000 0.978 166 N CB 1.529 40.085 38.487 0.114 0.000 1.106 166 N HN 0.600 nan 8.380 nan 0.000 0.461 167 I N 1.291 121.965 120.570 0.174 0.000 2.533 167 I HA 0.215 4.386 4.170 0.001 0.000 0.290 167 I C -0.425 175.764 176.117 0.120 0.000 1.056 167 I CA -0.453 60.924 61.300 0.129 0.000 1.057 167 I CB 2.181 40.244 38.000 0.104 0.000 1.240 167 I HN 0.206 nan 8.210 nan 0.000 0.423 168 T N 5.256 119.860 114.554 0.083 0.000 2.841 168 T HA 0.485 4.835 4.350 0.001 0.000 0.283 168 T C -0.537 174.197 174.700 0.057 0.000 1.000 168 T CA -0.493 61.650 62.100 0.071 0.000 0.977 168 T CB 2.345 71.249 68.868 0.060 0.000 0.979 168 T HN 0.158 nan 8.240 nan 0.000 0.446 169 V N 5.193 125.139 119.914 0.053 0.000 2.326 169 V HA 0.426 4.546 4.120 0.001 0.000 0.281 169 V C 0.350 176.465 176.094 0.035 0.000 1.015 169 V CA -0.828 61.496 62.300 0.040 0.000 0.823 169 V CB 0.434 32.280 31.823 0.039 0.000 1.009 169 V HN 0.790 nan 8.190 nan 0.000 0.436 170 I N 3.186 123.775 120.570 0.031 0.000 3.110 170 I HA 0.697 4.867 4.170 0.001 0.000 0.314 170 I C 0.041 176.171 176.117 0.023 0.000 1.020 170 I CA -0.626 60.690 61.300 0.027 0.000 1.169 170 I CB 1.298 39.314 38.000 0.027 0.000 1.437 170 I HN 0.620 nan 8.210 nan 0.000 0.595 171 K N 0.000 120.412 120.400 0.020 0.000 2.780 171 K HA 0.000 4.320 4.320 0.001 0.000 0.191 171 K CA 0.000 56.297 56.287 0.017 0.000 0.838 171 K CB 0.000 32.510 32.500 0.016 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543