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 1oiw_1_A DATA FIRST_RESID 8 DATA SEQUENCE YDYLFKVVLI GDSGVGKSNL LSRFTRNEFN LESKSTIGVE FATRSIQVDG DATA SEQUENCE KTIKAQIWDT AGLERYRAIT SAYYRGAVGA LLVYDIAKHL TYENVERWLK DATA SEQUENCE ELRDHADSNI VIMLVGNKSD LRHLRAVPTD EARAFAEKNG LSFIETSALD DATA SEQUENCE STNVEAAFQT ILTEIY 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.802 175.900 -0.164 0.000 1.272 8 Y CA 0.000 58.040 58.100 -0.100 0.000 1.940 8 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 9 D N 0.472 120.882 120.400 0.018 0.000 2.262 9 D HA 0.099 4.735 4.640 -0.007 0.000 0.212 9 D C -0.612 175.379 176.300 -0.515 0.000 0.964 9 D CA 1.567 55.368 54.000 -0.331 0.000 0.875 9 D CB 0.453 40.995 40.800 -0.429 0.000 0.996 9 D HN 0.453 nan 8.370 nan 0.000 0.497 10 Y N -0.407 119.953 120.300 0.101 0.000 2.534 10 Y HA 0.448 4.994 4.550 -0.007 0.000 0.345 10 Y C -0.810 174.817 175.900 -0.455 0.000 1.031 10 Y CA -1.193 56.807 58.100 -0.166 0.000 1.022 10 Y CB 1.861 40.040 38.460 -0.468 0.000 1.292 10 Y HN -0.293 nan 8.280 nan 0.000 0.459 11 L N 3.537 124.598 121.223 -0.270 0.000 2.343 11 L HA 0.652 4.988 4.340 -0.007 0.000 0.278 11 L C -2.080 174.776 176.870 -0.023 0.000 0.996 11 L CA -0.920 53.711 54.840 -0.349 0.000 0.831 11 L CB 0.192 42.023 42.059 -0.381 0.000 1.232 11 L HN 0.358 nan 8.230 nan 0.000 0.413 12 F N 4.201 124.175 119.950 0.040 0.000 2.402 12 F HA 0.460 4.983 4.527 -0.007 0.000 0.355 12 F C 0.407 176.246 175.800 0.065 0.000 1.123 12 F CA -1.041 56.994 58.000 0.058 0.000 1.021 12 F CB 1.320 40.366 39.000 0.076 0.000 1.160 12 F HN 0.410 nan 8.300 nan 0.000 0.451 13 K N 3.496 124.034 120.400 0.229 0.000 2.312 13 K HA 0.612 4.928 4.320 -0.007 0.000 0.287 13 K C -1.445 175.173 176.600 0.030 0.000 1.062 13 K CA -0.143 56.208 56.287 0.106 0.000 0.934 13 K CB 0.795 33.250 32.500 -0.074 0.000 1.027 13 K HN 0.510 nan 8.250 nan 0.000 0.478 14 V N 5.348 125.311 119.914 0.081 0.000 2.709 14 V HA 0.327 4.443 4.120 -0.007 0.000 0.308 14 V C -0.520 175.593 176.094 0.031 0.000 1.062 14 V CA -0.941 61.383 62.300 0.040 0.000 0.901 14 V CB 1.819 33.708 31.823 0.110 0.000 1.003 14 V HN 0.688 nan 8.190 nan 0.000 0.425 15 V N 3.308 123.187 119.914 -0.058 0.000 2.732 15 V HA 0.735 4.851 4.120 -0.007 0.000 0.310 15 V C -0.648 175.474 176.094 0.047 0.000 1.053 15 V CA -0.826 61.435 62.300 -0.065 0.000 0.957 15 V CB 1.860 33.483 31.823 -0.334 0.000 1.018 15 V HN 0.660 nan 8.190 nan 0.000 0.452 16 L N 4.880 126.175 121.223 0.120 0.000 2.296 16 L HA 0.724 5.060 4.340 -0.007 0.000 0.286 16 L C -0.263 176.613 176.870 0.009 0.000 1.023 16 L CA -0.452 54.420 54.840 0.055 0.000 0.812 16 L CB 1.472 43.574 42.059 0.072 0.000 1.223 16 L HN 0.822 nan 8.230 nan 0.000 0.421 17 I N -0.032 120.444 120.570 -0.158 0.000 2.994 17 I HA 1.052 5.217 4.170 -0.007 0.000 0.306 17 I C -0.200 175.431 176.117 -0.810 0.000 1.195 17 I CA -0.682 60.324 61.300 -0.490 0.000 1.001 17 I CB 2.478 40.262 38.000 -0.359 0.000 1.244 17 I HN 0.609 nan 8.210 nan 0.000 0.437 18 G N 2.019 109.915 108.800 -1.507 0.000 2.345 18 G HA2 0.137 4.093 3.960 -0.007 0.000 0.310 18 G HA3 0.137 4.093 3.960 -0.007 0.000 0.310 18 G C -1.883 172.754 174.900 -0.438 0.000 1.476 18 G CA -0.989 43.432 45.100 -1.132 0.000 0.978 18 G HN 0.767 nan 8.290 nan 0.000 0.656 19 D N 0.545 120.987 120.400 0.071 0.000 2.443 19 D HA 0.397 5.033 4.640 -0.007 0.000 0.234 19 D C 1.485 177.851 176.300 0.110 0.000 1.172 19 D CA 1.006 55.161 54.000 0.259 0.000 0.878 19 D CB 0.850 41.797 40.800 0.246 0.000 1.204 19 D HN 0.785 nan 8.370 nan 0.000 0.453 20 S N 0.123 115.897 115.700 0.123 0.000 2.560 20 S HA 0.402 4.868 4.470 -0.007 0.000 0.284 20 S C 1.348 175.980 174.600 0.054 0.000 1.327 20 S CA -0.078 58.162 58.200 0.067 0.000 1.055 20 S CB 1.130 64.370 63.200 0.066 0.000 0.868 20 S HN 0.895 nan 8.310 nan 0.000 0.506 21 G N 0.846 109.665 108.800 0.032 0.000 2.176 21 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.253 21 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.253 21 G C 0.666 175.587 174.900 0.034 0.000 0.979 21 G CA 0.567 45.686 45.100 0.032 0.000 0.641 21 G HN 1.959 nan 8.290 nan 0.000 0.530 22 V N -2.088 117.842 119.914 0.027 0.000 3.041 22 V HA 0.517 4.633 4.120 -0.007 0.000 0.260 22 V C 1.966 178.064 176.094 0.006 0.000 1.105 22 V CA 1.928 64.240 62.300 0.019 0.000 1.125 22 V CB -0.156 31.672 31.823 0.008 0.000 0.730 22 V HN 2.270 nan 8.190 nan 0.000 0.479 23 G N -0.112 108.694 108.800 0.010 0.000 2.164 23 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.154 23 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.154 23 G C 0.611 175.528 174.900 0.029 0.000 1.014 23 G CA 0.241 45.361 45.100 0.033 0.000 0.683 23 G HN 0.455 nan 8.290 nan 0.000 0.500 24 K N 0.709 121.108 120.400 -0.001 0.000 2.020 24 K HA -0.092 4.224 4.320 -0.007 0.000 0.212 24 K C 2.582 179.209 176.600 0.046 0.000 1.050 24 K CA 1.855 58.146 56.287 0.007 0.000 0.929 24 K CB -0.294 32.187 32.500 -0.032 0.000 0.714 24 K HN 0.299 nan 8.250 nan 0.000 0.443 25 S N 1.113 116.823 115.700 0.018 0.000 2.382 25 S HA -0.078 4.387 4.470 -0.007 0.000 0.228 25 S C 1.611 176.226 174.600 0.024 0.000 1.027 25 S CA 0.993 59.201 58.200 0.014 0.000 0.991 25 S CB -0.232 62.954 63.200 -0.023 0.000 0.823 25 S HN 0.292 nan 8.310 nan 0.000 0.469 26 N N 0.978 119.689 118.700 0.018 0.000 2.396 26 N HA 0.039 4.775 4.740 -0.007 0.000 0.180 26 N C 1.426 177.043 175.510 0.177 0.000 1.028 26 N CA 0.452 53.531 53.050 0.048 0.000 0.893 26 N CB -0.190 38.284 38.487 -0.022 0.000 0.967 26 N HN 0.200 nan 8.380 nan 0.000 0.440 27 L N 0.973 122.302 121.223 0.177 0.000 2.093 27 L HA -0.038 4.298 4.340 -0.007 0.000 0.208 27 L C 2.110 179.149 176.870 0.282 0.000 1.085 27 L CA 1.017 56.004 54.840 0.245 0.000 0.755 27 L CB -0.950 41.237 42.059 0.214 0.000 0.904 27 L HN 0.102 nan 8.230 nan 0.000 0.435 28 L N -0.889 120.465 121.223 0.218 0.000 2.027 28 L HA -0.139 4.196 4.340 -0.007 0.000 0.206 28 L C 2.706 179.625 176.870 0.081 0.000 1.074 28 L CA 2.086 57.026 54.840 0.167 0.000 0.745 28 L CB -0.868 41.273 42.059 0.137 0.000 0.898 28 L HN 0.455 nan 8.230 nan 0.000 0.433 29 S N -0.897 114.843 115.700 0.067 0.000 2.402 29 S HA -0.235 4.231 4.470 -0.007 0.000 0.229 29 S C 2.180 176.808 174.600 0.048 0.000 1.021 29 S CA 1.029 59.249 58.200 0.033 0.000 0.974 29 S CB -0.582 62.628 63.200 0.016 0.000 0.800 29 S HN 0.501 nan 8.310 nan 0.000 0.484 30 R N 0.422 120.989 120.500 0.112 0.000 2.075 30 R HA 0.082 4.418 4.340 -0.007 0.000 0.232 30 R C 1.973 178.323 176.300 0.083 0.000 1.126 30 R CA 1.381 57.556 56.100 0.125 0.000 0.963 30 R CB -0.786 29.627 30.300 0.187 0.000 0.858 30 R HN 0.454 nan 8.270 nan 0.000 0.435 31 F N 0.686 120.553 119.950 -0.138 0.000 2.206 31 F HA -0.047 4.475 4.527 -0.007 0.000 0.298 31 F C 2.060 177.712 175.800 -0.247 0.000 1.090 31 F CA 1.913 59.730 58.000 -0.305 0.000 1.323 31 F CB -0.537 37.939 39.000 -0.873 0.000 1.028 31 F HN 0.197 nan 8.300 nan 0.000 0.492 32 T N -2.541 111.815 114.554 -0.329 0.000 3.044 32 T HA 0.121 4.467 4.350 -0.007 0.000 0.255 32 T C 1.702 176.269 174.700 -0.221 0.000 1.073 32 T CA 0.445 62.328 62.100 -0.362 0.000 1.125 32 T CB -0.134 68.614 68.868 -0.201 0.000 0.908 32 T HN 0.308 nan 8.240 nan 0.000 0.480 33 R N 0.694 121.117 120.500 -0.128 0.000 2.549 33 R HA 0.359 4.695 4.340 -0.007 0.000 0.361 33 R C 0.240 176.511 176.300 -0.049 0.000 0.969 33 R CA -0.026 56.025 56.100 -0.082 0.000 1.158 33 R CB -0.052 30.218 30.300 -0.050 0.000 1.456 33 R HN 0.476 nan 8.270 nan 0.000 0.540 34 N N 1.964 120.638 118.700 -0.043 0.000 2.727 34 N HA -0.199 4.537 4.740 -0.007 0.000 0.249 34 N C -1.193 174.336 175.510 0.033 0.000 1.048 34 N CA 0.607 53.656 53.050 -0.002 0.000 0.714 34 N CB -0.175 38.300 38.487 -0.020 0.000 0.959 34 N HN 0.405 nan 8.380 nan 0.000 0.544 35 E N -0.044 120.189 120.200 0.055 0.000 2.312 35 E HA 0.571 4.917 4.350 -0.007 0.000 0.267 35 E C -1.335 175.366 176.600 0.169 0.000 0.894 35 E CA -0.693 55.757 56.400 0.083 0.000 0.773 35 E CB 1.691 31.411 29.700 0.033 0.000 1.241 35 E HN 0.222 nan 8.360 nan 0.000 0.432 36 F N 1.992 121.943 119.950 0.002 0.000 2.596 36 F HA 0.396 4.922 4.527 -0.001 0.000 0.311 36 F C -1.488 174.315 175.800 0.005 0.000 1.116 36 F CA -0.587 57.417 58.000 0.007 0.000 0.957 36 F CB 1.572 40.578 39.000 0.010 0.000 1.250 36 F HN 0.273 nan 8.300 nan 0.000 0.444 37 N N 5.651 123.935 118.700 -0.692 0.000 2.346 37 N HA 0.232 4.968 4.740 -0.007 0.000 0.289 37 N C -0.196 174.941 175.510 -0.622 0.000 1.027 37 N CA -0.364 52.427 53.050 -0.431 0.000 0.864 37 N CB 2.195 40.538 38.487 -0.240 0.000 1.370 37 N HN 0.859 nan 8.380 nan 0.000 0.481 38 L N 2.937 124.005 121.223 -0.259 0.000 2.395 38 L HA 0.114 4.450 4.340 -0.007 0.000 0.218 38 L C 0.901 177.713 176.870 -0.096 0.000 1.130 38 L CA 1.187 55.960 54.840 -0.112 0.000 0.826 38 L CB -0.697 41.410 42.059 0.082 0.000 0.941 38 L HN 0.696 nan 8.230 nan 0.000 0.451 39 E N 0.036 120.174 120.200 -0.104 0.000 2.166 39 E HA 0.384 4.730 4.350 -0.007 0.000 0.279 39 E C 0.421 176.970 176.600 -0.086 0.000 1.095 39 E CA 0.270 56.629 56.400 -0.069 0.000 0.888 39 E CB -0.572 29.096 29.700 -0.055 0.000 1.041 39 E HN 0.480 nan 8.360 nan 0.000 0.414 40 S N 0.677 116.342 115.700 -0.058 0.000 2.481 40 S HA 0.591 5.057 4.470 -0.007 0.000 0.276 40 S C 0.187 174.764 174.600 -0.038 0.000 1.247 40 S CA 0.019 58.188 58.200 -0.052 0.000 1.053 40 S CB 0.785 63.969 63.200 -0.026 0.000 0.925 40 S HN 1.061 nan 8.310 nan 0.000 0.491 41 K N 2.150 122.524 120.400 -0.044 0.000 2.579 41 K HA 0.635 4.951 4.320 -0.007 0.000 0.250 41 K C 0.089 176.674 176.600 -0.026 0.000 0.952 41 K CA -0.455 55.814 56.287 -0.031 0.000 0.857 41 K CB 0.678 33.157 32.500 -0.036 0.000 1.123 41 K HN 1.187 nan 8.250 nan 0.000 0.433 42 S N 0.964 116.656 115.700 -0.013 0.000 2.563 42 S HA 0.088 4.554 4.470 -0.007 0.000 0.294 42 S C 0.570 175.161 174.600 -0.015 0.000 1.279 42 S CA 0.096 58.292 58.200 -0.007 0.000 1.069 42 S CB -0.016 63.188 63.200 0.007 0.000 0.828 42 S HN 0.618 nan 8.310 nan 0.000 0.497 43 T N 3.931 118.473 114.554 -0.020 0.000 2.916 43 T HA 0.224 4.570 4.350 -0.007 0.000 0.303 43 T C 0.426 175.109 174.700 -0.028 0.000 1.025 43 T CA -0.035 62.047 62.100 -0.030 0.000 1.142 43 T CB -0.147 68.697 68.868 -0.041 0.000 0.947 43 T HN 0.561 nan 8.240 nan 0.000 0.544 44 I N 3.270 123.822 120.570 -0.029 0.000 2.342 44 I HA 0.392 4.558 4.170 -0.007 0.000 0.291 44 I C 1.472 177.569 176.117 -0.033 0.000 1.010 44 I CA -0.008 61.279 61.300 -0.022 0.000 1.308 44 I CB 0.615 38.606 38.000 -0.015 0.000 1.400 44 I HN 0.918 nan 8.210 nan 0.000 0.488 45 G N 5.670 114.455 108.800 -0.025 0.000 2.651 45 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.315 45 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.315 45 G C -0.159 174.700 174.900 -0.068 0.000 1.258 45 G CA -0.017 45.067 45.100 -0.027 0.000 1.002 45 G HN 0.518 nan 8.290 nan 0.000 0.551 46 V N 1.517 121.375 119.914 -0.092 0.000 2.540 46 V HA 0.627 4.743 4.120 -0.007 0.000 0.302 46 V C -0.365 175.459 176.094 -0.450 0.000 1.035 46 V CA -0.704 61.459 62.300 -0.228 0.000 0.873 46 V CB 1.741 33.455 31.823 -0.182 0.000 0.992 46 V HN 0.669 nan 8.190 nan 0.000 0.428 47 E N 3.066 122.966 120.200 -0.499 0.000 2.207 47 E HA 0.643 4.989 4.350 -0.007 0.000 0.270 47 E C -1.495 174.650 176.600 -0.758 0.000 0.927 47 E CA -0.353 55.781 56.400 -0.444 0.000 0.799 47 E CB 2.582 32.179 29.700 -0.172 0.000 1.172 47 E HN 0.478 nan 8.360 nan 0.000 0.404 48 F N 0.228 120.059 119.950 -0.199 0.000 2.551 48 F HA 0.697 5.218 4.527 -0.010 0.000 0.316 48 F C 0.120 175.845 175.800 -0.125 0.000 1.089 48 F CA -0.890 56.953 58.000 -0.262 0.000 0.915 48 F CB 2.064 40.817 39.000 -0.412 0.000 1.186 48 F HN 0.408 nan 8.300 nan 0.000 0.456 49 A N 1.129 124.010 122.820 0.101 0.000 2.572 49 A HA 0.805 5.121 4.320 -0.007 0.000 0.295 49 A C -1.097 176.531 177.584 0.072 0.000 1.072 49 A CA -0.711 51.362 52.037 0.061 0.000 0.691 49 A CB 2.044 21.067 19.000 0.038 0.000 1.291 49 A HN 0.688 nan 8.150 nan 0.000 0.404 50 T N -0.358 114.206 114.554 0.016 0.000 2.906 50 T HA 0.815 5.161 4.350 -0.007 0.000 0.295 50 T C -0.957 173.698 174.700 -0.075 0.000 1.075 50 T CA -0.499 61.606 62.100 0.009 0.000 1.005 50 T CB 1.340 70.209 68.868 0.000 0.000 1.136 50 T HN 1.372 nan 8.240 nan 0.000 0.498 51 R N 1.314 121.773 120.500 -0.068 0.000 2.644 51 R HA 0.606 4.942 4.340 -0.007 0.000 0.257 51 R C -1.868 174.396 176.300 -0.060 0.000 1.082 51 R CA -0.399 55.597 56.100 -0.174 0.000 0.927 51 R CB 1.356 31.348 30.300 -0.514 0.000 1.258 51 R HN 0.630 nan 8.270 nan 0.000 0.459 52 S N 3.677 119.338 115.700 -0.066 0.000 2.532 52 S HA 0.818 5.284 4.470 -0.007 0.000 0.301 52 S C -0.468 174.138 174.600 0.009 0.000 1.083 52 S CA -0.570 57.626 58.200 -0.007 0.000 1.025 52 S CB 0.879 64.079 63.200 -0.001 0.000 1.056 52 S HN 0.559 nan 8.310 nan 0.000 0.494 53 I N -0.543 120.057 120.570 0.050 0.000 3.279 53 I HA 0.603 4.769 4.170 -0.007 0.000 0.315 53 I C -1.102 175.036 176.117 0.035 0.000 1.187 53 I CA -1.091 60.245 61.300 0.060 0.000 0.953 53 I CB 1.987 40.065 38.000 0.130 0.000 1.279 53 I HN 0.492 nan 8.210 nan 0.000 0.465 54 Q N 1.903 121.716 119.800 0.021 0.000 2.256 54 Q HA 0.694 5.030 4.340 -0.007 0.000 0.257 54 Q C -1.862 174.116 176.000 -0.037 0.000 0.936 54 Q CA -0.720 55.078 55.803 -0.008 0.000 0.903 54 Q CB 2.124 30.858 28.738 -0.007 0.000 1.263 54 Q HN 0.676 nan 8.270 nan 0.000 0.440 55 V N 4.252 124.098 119.914 -0.113 0.000 2.559 55 V HA 0.135 4.251 4.120 -0.007 0.000 0.289 55 V C -0.652 175.208 176.094 -0.390 0.000 1.036 55 V CA -0.470 61.687 62.300 -0.238 0.000 0.887 55 V CB 1.436 33.069 31.823 -0.317 0.000 1.022 55 V HN 1.068 nan 8.190 nan 0.000 0.442 56 D N 4.095 124.367 120.400 -0.213 0.000 2.800 56 D HA -0.136 4.500 4.640 -0.007 0.000 0.232 56 D C 1.285 177.564 176.300 -0.036 0.000 1.137 56 D CA 2.144 56.081 54.000 -0.106 0.000 0.718 56 D CB -1.054 39.688 40.800 -0.097 0.000 1.084 56 D HN 1.649 nan 8.370 nan 0.000 0.432 57 G N -1.125 107.655 108.800 -0.034 0.000 2.205 57 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.261 57 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.261 57 G C 0.468 175.368 174.900 0.000 0.000 0.980 57 G CA 0.849 45.947 45.100 -0.002 0.000 0.632 57 G HN 0.573 nan 8.290 nan 0.000 0.533 58 K N 0.641 121.032 120.400 -0.015 0.000 2.123 58 K HA 0.708 5.024 4.320 -0.007 0.000 0.248 58 K C 0.100 176.701 176.600 0.001 0.000 0.969 58 K CA -0.162 56.136 56.287 0.018 0.000 0.882 58 K CB 1.194 33.774 32.500 0.134 0.000 1.080 58 K HN 0.043 nan 8.250 nan 0.000 0.441 59 T N 2.484 117.045 114.554 0.011 0.000 2.733 59 T HA 0.396 4.742 4.350 -0.007 0.000 0.294 59 T C -0.266 174.457 174.700 0.039 0.000 0.956 59 T CA -0.520 61.593 62.100 0.022 0.000 0.987 59 T CB 0.089 68.975 68.868 0.029 0.000 0.920 59 T HN 0.156 nan 8.240 nan 0.000 0.470 60 I N 3.721 124.301 120.570 0.017 0.000 2.328 60 I HA 0.324 4.490 4.170 -0.007 0.000 0.287 60 I C 0.440 176.522 176.117 -0.059 0.000 1.012 60 I CA -0.935 60.333 61.300 -0.053 0.000 1.195 60 I CB 1.120 39.107 38.000 -0.021 0.000 1.350 60 I HN 0.528 nan 8.210 nan 0.000 0.464 61 K N 5.587 125.885 120.400 -0.170 0.000 2.284 61 K HA 0.565 4.881 4.320 -0.007 0.000 0.287 61 K C -0.314 176.232 176.600 -0.090 0.000 1.081 61 K CA -0.340 55.841 56.287 -0.176 0.000 0.910 61 K CB 0.766 32.987 32.500 -0.464 0.000 1.088 61 K HN 0.753 nan 8.250 nan 0.000 0.478 62 A N 4.678 127.533 122.820 0.058 0.000 2.260 62 A HA 0.176 4.492 4.320 -0.007 0.000 0.308 62 A C -0.692 177.000 177.584 0.181 0.000 1.254 62 A CA -0.524 51.627 52.037 0.190 0.000 0.874 62 A CB 0.711 19.907 19.000 0.327 0.000 1.153 62 A HN 0.819 nan 8.150 nan 0.000 0.527 63 Q N 2.967 122.902 119.800 0.225 0.000 2.425 63 Q HA 0.493 4.829 4.340 -0.007 0.000 0.254 63 Q C -1.577 174.672 176.000 0.415 0.000 1.032 63 Q CA -0.518 55.453 55.803 0.280 0.000 0.798 63 Q CB 0.478 29.401 28.738 0.310 0.000 1.210 63 Q HN 0.668 nan 8.270 nan 0.000 0.491 64 I N 3.577 124.367 120.570 0.366 0.000 2.331 64 I HA 0.302 4.468 4.170 -0.007 0.000 0.292 64 I C -0.731 175.614 176.117 0.379 0.000 0.998 64 I CA -0.178 61.357 61.300 0.391 0.000 1.267 64 I CB 0.464 38.675 38.000 0.352 0.000 1.386 64 I HN 0.455 nan 8.210 nan 0.000 0.476 65 W N 4.623 125.926 121.300 0.004 0.000 2.438 65 W HA 0.554 5.213 4.660 -0.002 0.000 0.324 65 W C -0.098 176.407 176.519 -0.022 0.000 1.119 65 W CA -0.427 56.843 57.345 -0.126 0.000 1.221 65 W CB 0.888 30.148 29.460 -0.333 0.000 1.253 65 W HN 0.356 nan 8.180 nan 0.000 0.555 66 D N 0.569 121.051 120.400 0.135 0.000 2.732 66 D HA 0.614 5.250 4.640 -0.007 0.000 0.229 66 D C -1.139 175.185 176.300 0.040 0.000 1.152 66 D CA -0.223 53.846 54.000 0.115 0.000 0.854 66 D CB 2.250 43.066 40.800 0.027 0.000 1.590 66 D HN 0.203 nan 8.370 nan 0.000 0.468 67 T N 0.469 115.007 114.554 -0.027 0.000 2.769 67 T HA 0.686 5.032 4.350 -0.007 0.000 0.306 67 T C -1.263 173.372 174.700 -0.109 0.000 1.400 67 T CA -0.224 61.794 62.100 -0.137 0.000 1.007 67 T CB 0.862 69.510 68.868 -0.368 0.000 1.392 67 T HN 0.529 nan 8.240 nan 0.000 0.500 68 A N 0.715 123.486 122.820 -0.082 0.000 2.462 68 A HA 0.530 4.846 4.320 -0.007 0.000 0.243 68 A C 1.551 179.145 177.584 0.016 0.000 1.076 68 A CA 0.504 52.524 52.037 -0.027 0.000 0.773 68 A CB -0.197 18.799 19.000 -0.007 0.000 1.010 68 A HN 1.113 nan 8.150 nan 0.000 0.493 69 G N 1.189 110.027 108.800 0.062 0.000 2.448 69 G HA2 0.071 4.027 3.960 -0.007 0.000 0.218 69 G HA3 0.071 4.027 3.960 -0.007 0.000 0.218 69 G C 0.721 175.777 174.900 0.260 0.000 1.135 69 G CA 0.069 45.291 45.100 0.203 0.000 0.784 69 G HN 0.605 nan 8.290 nan 0.000 0.543 70 L N 1.423 122.719 121.223 0.122 0.000 2.410 70 L HA 0.293 4.629 4.340 -0.007 0.000 0.273 70 L C -0.195 176.686 176.870 0.019 0.000 1.144 70 L CA 0.498 55.374 54.840 0.060 0.000 0.863 70 L CB 0.620 42.700 42.059 0.035 0.000 1.140 70 L HN 0.206 nan 8.230 nan 0.000 0.463 71 E N 4.243 124.418 120.200 -0.041 0.000 2.869 71 E HA 0.085 4.431 4.350 -0.007 0.000 0.207 71 E C 0.931 177.449 176.600 -0.137 0.000 0.986 71 E CA -0.203 56.151 56.400 -0.076 0.000 1.131 71 E CB 0.888 30.524 29.700 -0.108 0.000 1.098 71 E HN 0.635 nan 8.360 nan 0.000 0.459 72 R N 0.031 120.405 120.500 -0.210 0.000 2.082 72 R HA -0.151 4.185 4.340 -0.007 0.000 0.228 72 R C 1.126 177.142 176.300 -0.475 0.000 1.140 72 R CA 1.941 57.776 56.100 -0.442 0.000 0.920 72 R CB 0.037 29.900 30.300 -0.729 0.000 0.828 72 R HN 0.247 nan 8.270 nan 0.000 0.430 73 Y N -1.028 119.266 120.300 -0.009 0.000 2.510 73 Y HA 0.260 4.806 4.550 -0.007 0.000 0.273 73 Y C 0.227 176.123 175.900 -0.006 0.000 1.119 73 Y CA 0.029 58.125 58.100 -0.006 0.000 1.286 73 Y CB 0.553 39.011 38.460 -0.003 0.000 1.061 73 Y HN -0.193 nan 8.280 nan 0.000 0.542 74 R N 0.558 121.113 120.500 0.091 0.000 2.500 74 R HA 0.636 4.972 4.340 -0.007 0.000 0.299 74 R C -1.024 175.276 176.300 0.001 0.000 1.038 74 R CA -0.553 55.578 56.100 0.052 0.000 0.903 74 R CB 1.546 31.883 30.300 0.061 0.000 1.177 74 R HN 0.016 nan 8.270 nan 0.000 0.455 75 A N 4.039 126.852 122.820 -0.013 0.000 2.304 75 A HA 0.500 4.816 4.320 -0.007 0.000 0.301 75 A C 0.332 177.885 177.584 -0.053 0.000 1.132 75 A CA -0.666 51.344 52.037 -0.045 0.000 0.819 75 A CB 0.441 19.413 19.000 -0.047 0.000 1.094 75 A HN 0.719 nan 8.150 nan 0.000 0.492 76 I N 2.019 122.538 120.570 -0.085 0.000 2.618 76 I HA 0.123 4.289 4.170 -0.007 0.000 0.284 76 I C 1.339 177.395 176.117 -0.102 0.000 1.146 76 I CA 0.359 61.595 61.300 -0.106 0.000 1.425 76 I CB 0.762 38.691 38.000 -0.118 0.000 1.383 76 I HN 0.838 nan 8.210 nan 0.000 0.562 77 T N 0.883 115.441 114.554 0.007 0.000 2.923 77 T HA 0.234 4.580 4.350 -0.007 0.000 0.281 77 T C 0.987 175.839 174.700 0.253 0.000 0.995 77 T CA -0.766 61.385 62.100 0.084 0.000 0.985 77 T CB 1.546 70.494 68.868 0.134 0.000 1.114 77 T HN 0.485 nan 8.240 nan 0.000 0.548 78 S N 0.157 116.080 115.700 0.372 0.000 2.442 78 S HA 0.017 4.483 4.470 -0.007 0.000 0.236 78 S C 2.307 177.075 174.600 0.280 0.000 1.007 78 S CA 0.785 59.234 58.200 0.417 0.000 0.965 78 S CB -0.877 62.511 63.200 0.314 0.000 0.773 78 S HN 0.851 nan 8.310 nan 0.000 0.504 79 A N 0.335 123.288 122.820 0.222 0.000 1.969 79 A HA -0.091 4.225 4.320 -0.007 0.000 0.218 79 A C 1.863 179.529 177.584 0.138 0.000 1.169 79 A CA 1.197 53.337 52.037 0.172 0.000 0.635 79 A CB -0.757 18.358 19.000 0.192 0.000 0.810 79 A HN 0.581 nan 8.150 nan 0.000 0.445 80 Y N -0.703 119.609 120.300 0.020 0.000 2.145 80 Y HA -0.238 4.308 4.550 -0.008 0.000 0.286 80 Y C 1.959 177.633 175.900 -0.377 0.000 1.145 80 Y CA 1.898 59.923 58.100 -0.125 0.000 1.148 80 Y CB -0.464 37.842 38.460 -0.257 0.000 0.981 80 Y HN 0.395 nan 8.280 nan 0.000 0.507 81 Y N 0.131 120.379 120.300 -0.085 0.000 2.475 81 Y HA 0.058 4.605 4.550 -0.005 0.000 0.289 81 Y C 1.337 177.098 175.900 -0.230 0.000 1.121 81 Y CA 0.462 58.448 58.100 -0.190 0.000 1.257 81 Y CB -0.263 38.217 38.460 0.033 0.000 1.026 81 Y HN -0.190 nan 8.280 nan 0.000 0.555 82 R N 1.210 121.689 120.500 -0.035 0.000 2.485 82 R HA -0.042 4.294 4.340 -0.007 0.000 0.304 82 R C 1.096 177.312 176.300 -0.140 0.000 0.934 82 R CA 1.249 57.319 56.100 -0.050 0.000 1.102 82 R CB -0.392 29.902 30.300 -0.010 0.000 0.906 82 R HN 0.670 nan 8.270 nan 0.000 0.407 83 G N 2.281 111.035 108.800 -0.076 0.000 2.184 83 G HA2 -0.350 3.606 3.960 -0.007 0.000 0.264 83 G HA3 -0.350 3.606 3.960 -0.007 0.000 0.264 83 G C 0.143 174.979 174.900 -0.107 0.000 0.975 83 G CA 0.295 45.351 45.100 -0.074 0.000 0.642 83 G HN 0.951 nan 8.290 nan 0.000 0.536 84 A N 0.114 122.840 122.820 -0.157 0.000 2.450 84 A HA 0.641 4.957 4.320 -0.007 0.000 0.255 84 A C 1.555 179.083 177.584 -0.094 0.000 1.096 84 A CA 0.652 52.593 52.037 -0.161 0.000 0.778 84 A CB 0.774 19.655 19.000 -0.199 0.000 1.031 84 A HN 1.567 nan 8.150 nan 0.000 0.494 85 V N 0.928 120.782 119.914 -0.100 0.000 3.660 85 V HA 0.527 4.643 4.120 -0.007 0.000 0.276 85 V C 0.788 176.798 176.094 -0.139 0.000 1.317 85 V CA 0.548 62.763 62.300 -0.142 0.000 1.097 85 V CB -0.684 30.989 31.823 -0.250 0.000 0.863 85 V HN 1.103 nan 8.190 nan 0.000 0.438 86 G N -0.609 108.134 108.800 -0.095 0.000 2.659 86 G HA2 0.783 4.739 3.960 -0.007 0.000 0.296 86 G HA3 0.783 4.739 3.960 -0.007 0.000 0.296 86 G C -1.337 173.538 174.900 -0.042 0.000 1.369 86 G CA -0.265 44.790 45.100 -0.075 0.000 0.937 86 G HN 0.863 nan 8.290 nan 0.000 0.485 87 A N 1.241 124.041 122.820 -0.034 0.000 2.408 87 A HA 0.704 5.020 4.320 -0.007 0.000 0.295 87 A C -0.885 176.671 177.584 -0.046 0.000 1.040 87 A CA -0.498 51.537 52.037 -0.003 0.000 0.707 87 A CB 1.115 20.155 19.000 0.066 0.000 1.235 87 A HN 0.671 nan 8.150 nan 0.000 0.418 88 L N 3.338 124.512 121.223 -0.082 0.000 2.272 88 L HA 0.378 4.714 4.340 -0.007 0.000 0.284 88 L C -0.446 176.360 176.870 -0.106 0.000 1.045 88 L CA -0.256 54.496 54.840 -0.148 0.000 0.842 88 L CB 1.052 42.946 42.059 -0.275 0.000 1.224 88 L HN 0.685 nan 8.230 nan 0.000 0.430 89 L N 5.080 126.266 121.223 -0.062 0.000 2.268 89 L HA 0.439 4.775 4.340 -0.007 0.000 0.289 89 L C -0.461 176.388 176.870 -0.036 0.000 1.064 89 L CA -0.398 54.407 54.840 -0.060 0.000 0.824 89 L CB 1.076 43.162 42.059 0.046 0.000 1.202 89 L HN 0.289 nan 8.230 nan 0.000 0.433 90 V N 5.189 125.032 119.914 -0.117 0.000 2.612 90 V HA 0.503 4.619 4.120 -0.007 0.000 0.301 90 V C -0.587 175.517 176.094 0.016 0.000 1.046 90 V CA -0.524 61.721 62.300 -0.092 0.000 0.946 90 V CB 1.475 33.214 31.823 -0.139 0.000 1.003 90 V HN 0.703 nan 8.190 nan 0.000 0.459 91 Y N 0.085 120.378 120.300 -0.012 0.000 2.644 91 Y HA 0.756 5.302 4.550 -0.006 0.000 0.338 91 Y C -1.065 174.856 175.900 0.035 0.000 1.119 91 Y CA -1.551 56.567 58.100 0.030 0.000 1.060 91 Y CB 1.595 40.114 38.460 0.097 0.000 1.294 91 Y HN 0.503 nan 8.280 nan 0.000 0.472 92 D N 2.383 122.899 120.400 0.192 0.000 2.373 92 D HA 0.188 4.824 4.640 -0.007 0.000 0.227 92 D C 1.094 177.514 176.300 0.200 0.000 1.091 92 D CA -0.589 53.465 54.000 0.089 0.000 0.840 92 D CB 1.071 41.930 40.800 0.098 0.000 1.060 92 D HN 0.799 nan 8.370 nan 0.000 0.502 93 I N 1.547 122.172 120.570 0.090 0.000 2.502 93 I HA -0.174 3.992 4.170 -0.007 0.000 0.258 93 I C 1.471 177.663 176.117 0.125 0.000 1.172 93 I CA 1.255 62.655 61.300 0.167 0.000 1.430 93 I CB -0.075 37.965 38.000 0.066 0.000 1.086 93 I HN 0.260 nan 8.210 nan 0.000 0.440 94 A N 0.721 123.600 122.820 0.098 0.000 2.178 94 A HA 0.174 4.490 4.320 -0.007 0.000 0.211 94 A C 1.073 178.722 177.584 0.107 0.000 1.157 94 A CA 0.247 52.337 52.037 0.088 0.000 0.780 94 A CB -0.100 18.941 19.000 0.068 0.000 0.828 94 A HN 0.450 nan 8.150 nan 0.000 0.476 95 K N -0.008 120.473 120.400 0.135 0.000 2.527 95 K HA 0.201 4.517 4.320 -0.007 0.000 0.240 95 K C 0.171 176.877 176.600 0.177 0.000 0.989 95 K CA -0.510 55.862 56.287 0.143 0.000 0.985 95 K CB 0.576 33.150 32.500 0.123 0.000 1.221 95 K HN 0.387 nan 8.250 nan 0.000 0.458 96 H N 3.539 122.661 119.070 0.087 0.000 2.426 96 H HA -0.138 4.414 4.556 -0.007 0.000 0.298 96 H C 1.512 176.904 175.328 0.106 0.000 1.107 96 H CA 1.611 57.712 56.048 0.090 0.000 1.298 96 H CB 0.568 30.361 29.762 0.052 0.000 1.377 96 H HN 0.585 nan 8.280 nan 0.000 0.519 97 L N 0.904 122.235 121.223 0.180 0.000 2.042 97 L HA -0.189 4.147 4.340 -0.007 0.000 0.210 97 L C 2.713 179.622 176.870 0.066 0.000 1.076 97 L CA 2.157 57.066 54.840 0.114 0.000 0.749 97 L CB -0.694 41.427 42.059 0.103 0.000 0.893 97 L HN 0.466 nan 8.230 nan 0.000 0.432 98 T N -3.905 110.712 114.554 0.104 0.000 2.962 98 T HA -0.271 4.075 4.350 -0.007 0.000 0.270 98 T C 1.692 176.447 174.700 0.092 0.000 1.088 98 T CA 1.165 63.348 62.100 0.139 0.000 1.127 98 T CB -0.565 68.418 68.868 0.193 0.000 0.883 98 T HN 0.471 nan 8.240 nan 0.000 0.493 99 Y N 1.746 121.928 120.300 -0.196 0.000 2.314 99 Y HA 0.220 4.765 4.550 -0.007 0.000 0.294 99 Y C 2.263 177.881 175.900 -0.470 0.000 1.119 99 Y CA 0.945 58.723 58.100 -0.537 0.000 1.179 99 Y CB -0.178 37.785 38.460 -0.827 0.000 1.025 99 Y HN 0.266 nan 8.280 nan 0.000 0.541 100 E N -0.052 119.899 120.200 -0.415 0.000 2.110 100 E HA -0.200 4.146 4.350 -0.007 0.000 0.193 100 E C 1.468 177.913 176.600 -0.259 0.000 0.988 100 E CA 1.132 57.321 56.400 -0.352 0.000 0.804 100 E CB -0.138 29.504 29.700 -0.096 0.000 0.745 100 E HN 0.458 nan 8.360 nan 0.000 0.458 101 N N 0.359 118.983 118.700 -0.127 0.000 2.550 101 N HA -0.069 4.667 4.740 -0.007 0.000 0.186 101 N C 1.545 177.092 175.510 0.062 0.000 1.110 101 N CA 0.239 53.275 53.050 -0.024 0.000 0.912 101 N CB 0.156 38.690 38.487 0.079 0.000 0.968 101 N HN 0.006 nan 8.380 nan 0.000 0.448 102 V N 1.427 121.308 119.914 -0.055 0.000 2.469 102 V HA -0.200 3.916 4.120 -0.007 0.000 0.251 102 V C 2.211 178.361 176.094 0.093 0.000 1.064 102 V CA 1.452 63.777 62.300 0.041 0.000 1.066 102 V CB -0.236 31.430 31.823 -0.262 0.000 0.667 102 V HN 0.265 nan 8.190 nan 0.000 0.461 103 E N -0.091 120.097 120.200 -0.019 0.000 2.110 103 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 103 E C 2.359 178.970 176.600 0.018 0.000 0.988 103 E CA 1.210 57.636 56.400 0.044 0.000 0.804 103 E CB -0.293 29.408 29.700 0.001 0.000 0.745 103 E HN 0.539 nan 8.360 nan 0.000 0.458 104 R N -0.491 119.979 120.500 -0.049 0.000 2.115 104 R HA -0.135 4.201 4.340 -0.007 0.000 0.230 104 R C 2.016 178.214 176.300 -0.171 0.000 1.111 104 R CA 1.176 57.182 56.100 -0.156 0.000 0.976 104 R CB -0.180 29.952 30.300 -0.280 0.000 0.870 104 R HN 0.171 nan 8.270 nan 0.000 0.445 105 W N 0.518 121.825 121.300 0.011 0.000 2.436 105 W HA 0.002 4.657 4.660 -0.008 0.000 0.284 105 W C 1.891 178.429 176.519 0.032 0.000 1.225 105 W CA 0.320 57.689 57.345 0.039 0.000 1.271 105 W CB -0.076 29.419 29.460 0.058 0.000 1.114 105 W HN 0.044 nan 8.180 nan 0.000 0.559 106 L N 0.558 121.917 121.223 0.227 0.000 2.083 106 L HA -0.216 4.120 4.340 -0.007 0.000 0.209 106 L C 2.537 179.442 176.870 0.058 0.000 1.083 106 L CA 1.396 56.315 54.840 0.133 0.000 0.752 106 L CB -0.744 41.383 42.059 0.113 0.000 0.899 106 L HN -0.019 nan 8.230 nan 0.000 0.433 107 K N 0.557 120.975 120.400 0.031 0.000 2.097 107 K HA -0.247 4.069 4.320 -0.007 0.000 0.205 107 K C 2.003 178.601 176.600 -0.004 0.000 1.050 107 K CA 1.582 57.863 56.287 -0.010 0.000 0.938 107 K CB 0.043 32.523 32.500 -0.034 0.000 0.718 107 K HN 0.275 nan 8.250 nan 0.000 0.442 108 E N 0.578 120.792 120.200 0.022 0.000 2.106 108 E HA -0.157 4.189 4.350 -0.007 0.000 0.192 108 E C 2.054 178.650 176.600 -0.007 0.000 0.984 108 E CA 0.744 57.191 56.400 0.078 0.000 0.806 108 E CB 0.018 29.764 29.700 0.077 0.000 0.750 108 E HN 0.329 nan 8.360 nan 0.000 0.458 109 L N 0.231 121.421 121.223 -0.055 0.000 2.056 109 L HA -0.126 4.210 4.340 -0.007 0.000 0.207 109 L C 2.782 179.558 176.870 -0.156 0.000 1.078 109 L CA 1.047 55.766 54.840 -0.201 0.000 0.749 109 L CB -0.262 41.765 42.059 -0.054 0.000 0.901 109 L HN 0.085 nan 8.230 nan 0.000 0.433 110 R N -0.146 120.304 120.500 -0.084 0.000 2.096 110 R HA -0.164 4.172 4.340 -0.007 0.000 0.235 110 R C 1.719 177.947 176.300 -0.120 0.000 1.127 110 R CA 1.573 57.623 56.100 -0.084 0.000 0.968 110 R CB -0.250 30.014 30.300 -0.060 0.000 0.861 110 R HN 0.401 nan 8.270 nan 0.000 0.440 111 D N -1.211 119.102 120.400 -0.145 0.000 2.249 111 D HA -0.047 4.589 4.640 -0.007 0.000 0.205 111 D C 1.046 177.071 176.300 -0.458 0.000 0.962 111 D CA 1.240 55.071 54.000 -0.282 0.000 0.860 111 D CB 0.145 40.753 40.800 -0.320 0.000 0.955 111 D HN 0.415 nan 8.370 nan 0.000 0.505 112 H N -0.901 118.067 119.070 -0.170 0.000 2.986 112 H HA 0.518 5.071 4.556 -0.006 0.000 0.267 112 H C 0.173 175.390 175.328 -0.185 0.000 1.072 112 H CA 0.066 56.027 56.048 -0.145 0.000 1.202 112 H CB 0.990 30.700 29.762 -0.087 0.000 1.535 112 H HN -0.004 nan 8.280 nan 0.000 0.522 113 A N 0.249 122.959 122.820 -0.184 0.000 2.354 113 A HA 0.400 4.716 4.320 -0.007 0.000 0.321 113 A C -0.803 176.741 177.584 -0.067 0.000 1.125 113 A CA -0.868 51.102 52.037 -0.112 0.000 0.799 113 A CB 0.895 19.779 19.000 -0.193 0.000 1.293 113 A HN 0.078 nan 8.150 nan 0.000 0.452 114 D N 1.375 121.753 120.400 -0.036 0.000 2.525 114 D HA 0.094 4.729 4.640 -0.007 0.000 0.235 114 D C 1.646 177.916 176.300 -0.050 0.000 1.137 114 D CA 1.104 55.081 54.000 -0.039 0.000 0.868 114 D CB 0.919 41.697 40.800 -0.035 0.000 1.180 114 D HN 0.585 nan 8.370 nan 0.000 0.465 115 S N 2.013 117.684 115.700 -0.049 0.000 2.465 115 S HA -0.179 4.287 4.470 -0.007 0.000 0.241 115 S C 0.969 175.540 174.600 -0.048 0.000 1.000 115 S CA 0.708 58.878 58.200 -0.050 0.000 0.964 115 S CB 0.024 63.196 63.200 -0.046 0.000 0.763 115 S HN 0.371 nan 8.310 nan 0.000 0.512 116 N N 0.876 119.546 118.700 -0.050 0.000 2.273 116 N HA 0.364 5.100 4.740 -0.007 0.000 0.231 116 N C -0.122 175.351 175.510 -0.062 0.000 1.134 116 N CA -0.173 52.844 53.050 -0.054 0.000 0.856 116 N CB 0.262 38.716 38.487 -0.056 0.000 1.068 116 N HN 0.535 nan 8.380 nan 0.000 0.510 117 I N 1.127 121.663 120.570 -0.056 0.000 2.813 117 I HA -0.041 4.125 4.170 -0.007 0.000 0.287 117 I C -0.107 175.976 176.117 -0.058 0.000 1.196 117 I CA -0.123 61.141 61.300 -0.059 0.000 1.421 117 I CB 0.855 38.831 38.000 -0.039 0.000 1.365 117 I HN -0.268 nan 8.210 nan 0.000 0.591 118 V N 8.775 128.645 119.914 -0.073 0.000 2.408 118 V HA 0.210 4.326 4.120 -0.007 0.000 0.267 118 V C 0.260 176.326 176.094 -0.046 0.000 1.047 118 V CA -0.084 62.177 62.300 -0.065 0.000 0.937 118 V CB 0.549 32.319 31.823 -0.089 0.000 0.999 118 V HN 0.411 nan 8.190 nan 0.000 0.472 119 I N 6.135 126.691 120.570 -0.024 0.000 2.339 119 I HA 0.475 4.641 4.170 -0.007 0.000 0.290 119 I C -0.045 176.075 176.117 0.006 0.000 0.994 119 I CA -0.159 61.140 61.300 -0.002 0.000 1.191 119 I CB 1.451 39.466 38.000 0.024 0.000 1.343 119 I HN 0.542 nan 8.210 nan 0.000 0.458 120 M N 7.367 126.958 119.600 -0.014 0.000 2.167 120 M HA 0.416 4.892 4.480 -0.007 0.000 0.333 120 M C -1.436 174.880 176.300 0.025 0.000 1.030 120 M CA -1.000 54.293 55.300 -0.011 0.000 0.963 120 M CB 1.520 34.063 32.600 -0.096 0.000 1.589 120 M HN 0.476 nan 8.290 nan 0.000 0.431 121 L N 6.751 128.059 121.223 0.141 0.000 2.319 121 L HA 0.446 4.781 4.340 -0.007 0.000 0.280 121 L C -1.338 175.617 176.870 0.141 0.000 1.099 121 L CA 0.139 55.133 54.840 0.257 0.000 0.828 121 L CB 1.103 43.461 42.059 0.499 0.000 1.150 121 L HN 0.536 nan 8.230 nan 0.000 0.442 122 V N 5.221 125.151 119.914 0.027 0.000 2.376 122 V HA 0.493 4.609 4.120 -0.007 0.000 0.287 122 V C 0.648 176.464 176.094 -0.464 0.000 1.015 122 V CA -0.485 61.684 62.300 -0.219 0.000 0.834 122 V CB 1.220 32.896 31.823 -0.244 0.000 1.001 122 V HN 0.909 nan 8.190 nan 0.000 0.428 123 G N 3.297 111.728 108.800 -0.615 0.000 2.448 123 G HA2 0.313 4.269 3.960 -0.007 0.000 0.309 123 G HA3 0.313 4.269 3.960 -0.007 0.000 0.309 123 G C -0.193 174.373 174.900 -0.556 0.000 1.027 123 G CA -0.205 44.270 45.100 -1.042 0.000 1.104 123 G HN 0.624 nan 8.290 nan 0.000 0.428 124 N N 1.245 119.654 118.700 -0.485 0.000 2.447 124 N HA 0.315 5.051 4.740 -0.007 0.000 0.271 124 N C 0.577 175.995 175.510 -0.154 0.000 1.226 124 N CA -0.530 52.375 53.050 -0.242 0.000 0.980 124 N CB 0.491 38.880 38.487 -0.163 0.000 1.206 124 N HN 0.468 nan 8.380 nan 0.000 0.558 125 K N -0.944 119.406 120.400 -0.083 0.000 3.218 125 K HA -0.165 4.151 4.320 -0.007 0.000 0.276 125 K C 0.621 177.189 176.600 -0.054 0.000 1.173 125 K CA 0.698 56.961 56.287 -0.040 0.000 0.812 125 K CB -2.207 30.290 32.500 -0.005 0.000 1.275 125 K HN 0.666 nan 8.250 nan 0.000 0.504 126 S N 0.384 116.036 115.700 -0.080 0.000 2.400 126 S HA -0.226 4.240 4.470 -0.007 0.000 0.232 126 S C 1.401 175.958 174.600 -0.071 0.000 1.025 126 S CA 1.837 59.988 58.200 -0.081 0.000 0.993 126 S CB -0.302 62.842 63.200 -0.093 0.000 0.808 126 S HN 0.570 nan 8.310 nan 0.000 0.478 127 D N 1.254 121.618 120.400 -0.060 0.000 2.350 127 D HA -0.055 4.581 4.640 -0.007 0.000 0.216 127 D C 1.263 177.563 176.300 -0.001 0.000 0.968 127 D CA 0.656 54.633 54.000 -0.039 0.000 0.894 127 D CB -0.462 40.309 40.800 -0.048 0.000 0.909 127 D HN 0.525 nan 8.370 nan 0.000 0.520 128 L N -0.044 121.177 121.223 -0.004 0.000 2.848 128 L HA 0.314 4.650 4.340 -0.007 0.000 0.240 128 L C 2.025 178.891 176.870 -0.007 0.000 1.232 128 L CA -0.502 54.358 54.840 0.032 0.000 1.031 128 L CB -0.154 41.928 42.059 0.039 0.000 1.338 128 L HN 0.014 nan 8.230 nan 0.000 0.509 129 R N 0.289 120.724 120.500 -0.108 0.000 2.185 129 R HA -0.204 4.132 4.340 -0.007 0.000 0.247 129 R C 1.675 177.846 176.300 -0.215 0.000 1.159 129 R CA 1.457 57.437 56.100 -0.200 0.000 0.988 129 R CB -0.091 30.016 30.300 -0.322 0.000 0.871 129 R HN 0.534 nan 8.270 nan 0.000 0.458 130 H N -0.576 118.499 119.070 0.009 0.000 2.547 130 H HA 0.009 4.561 4.556 -0.007 0.000 0.272 130 H C 1.332 176.668 175.328 0.014 0.000 0.989 130 H CA 0.769 56.823 56.048 0.010 0.000 1.214 130 H CB 0.344 30.110 29.762 0.007 0.000 1.389 130 H HN 0.269 nan 8.280 nan 0.000 0.577 131 L N 0.529 121.815 121.223 0.104 0.000 2.808 131 L HA 0.156 4.492 4.340 -0.007 0.000 0.246 131 L C 1.046 177.948 176.870 0.054 0.000 1.153 131 L CA -0.231 54.654 54.840 0.075 0.000 0.956 131 L CB 0.556 42.658 42.059 0.073 0.000 1.270 131 L HN -0.057 nan 8.230 nan 0.000 0.528 132 R N 1.374 121.896 120.500 0.036 0.000 2.481 132 R HA -0.077 4.259 4.340 -0.007 0.000 0.291 132 R C 0.797 177.124 176.300 0.044 0.000 0.934 132 R CA 0.826 56.945 56.100 0.031 0.000 1.116 132 R CB 0.673 30.977 30.300 0.007 0.000 0.895 132 R HN 0.253 nan 8.270 nan 0.000 0.410 133 A N 4.594 127.453 122.820 0.065 0.000 2.287 133 A HA 0.198 4.514 4.320 -0.007 0.000 0.214 133 A C -0.216 177.435 177.584 0.111 0.000 1.228 133 A CA -0.096 51.995 52.037 0.090 0.000 0.939 133 A CB 0.801 19.881 19.000 0.132 0.000 0.992 133 A HN 0.403 nan 8.150 nan 0.000 0.502 134 V N 3.426 123.362 119.914 0.036 0.000 2.304 134 V HA 0.303 4.418 4.120 -0.007 0.000 0.278 134 V C -2.611 173.422 176.094 -0.102 0.000 1.018 134 V CA -1.964 60.263 62.300 -0.122 0.000 0.814 134 V CB 1.223 32.835 31.823 -0.352 0.000 1.021 134 V HN 0.280 nan 8.190 nan 0.000 0.440 135 P HA 0.085 nan 4.420 nan 0.000 0.267 135 P C 0.999 178.261 177.300 -0.063 0.000 1.205 135 P CA 0.191 63.258 63.100 -0.055 0.000 0.765 135 P CB 1.080 32.754 31.700 -0.043 0.000 0.828 136 T N 1.784 116.345 114.554 0.011 0.000 2.665 136 T HA -0.199 4.147 4.350 -0.007 0.000 0.268 136 T C 1.442 176.125 174.700 -0.028 0.000 1.035 136 T CA 2.160 64.306 62.100 0.077 0.000 1.151 136 T CB -0.703 68.244 68.868 0.132 0.000 0.862 136 T HN 0.634 nan 8.240 nan 0.000 0.438 137 D N 1.161 121.543 120.400 -0.030 0.000 2.149 137 D HA -0.197 4.439 4.640 -0.007 0.000 0.198 137 D C 1.958 178.202 176.300 -0.093 0.000 0.990 137 D CA 1.237 55.206 54.000 -0.051 0.000 0.839 137 D CB -0.426 40.361 40.800 -0.022 0.000 0.948 137 D HN 0.521 nan 8.370 nan 0.000 0.460 138 E N 0.903 121.045 120.200 -0.096 0.000 2.072 138 E HA -0.118 4.228 4.350 -0.007 0.000 0.191 138 E C 2.176 178.712 176.600 -0.106 0.000 0.985 138 E CA 0.997 57.349 56.400 -0.080 0.000 0.801 138 E CB -0.063 29.586 29.700 -0.085 0.000 0.750 138 E HN 0.335 nan 8.360 nan 0.000 0.452 139 A N 1.446 124.102 122.820 -0.273 0.000 1.898 139 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 139 A C 2.198 179.428 177.584 -0.590 0.000 1.181 139 A CA 1.404 53.239 52.037 -0.338 0.000 0.620 139 A CB -0.497 18.300 19.000 -0.338 0.000 0.819 139 A HN 0.203 nan 8.150 nan 0.000 0.442 140 R N -0.317 119.663 120.500 -0.866 0.000 2.081 140 R HA -0.103 4.233 4.340 -0.007 0.000 0.235 140 R C 2.259 178.400 176.300 -0.265 0.000 1.131 140 R CA 1.489 57.127 56.100 -0.771 0.000 0.960 140 R CB -0.391 29.682 30.300 -0.378 0.000 0.856 140 R HN 0.432 nan 8.270 nan 0.000 0.436 141 A N 0.306 123.041 122.820 -0.142 0.000 1.902 141 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 141 A C 1.999 179.577 177.584 -0.009 0.000 1.181 141 A CA 1.272 53.280 52.037 -0.048 0.000 0.623 141 A CB -0.806 18.185 19.000 -0.015 0.000 0.818 141 A HN 0.538 nan 8.150 nan 0.000 0.443 142 F N 1.107 120.997 119.950 -0.100 0.000 2.095 142 F HA -0.132 4.391 4.527 -0.007 0.000 0.298 142 F C 2.500 178.268 175.800 -0.055 0.000 1.104 142 F CA 1.411 59.380 58.000 -0.051 0.000 1.232 142 F CB -0.368 38.641 39.000 0.015 0.000 0.987 142 F HN 0.249 nan 8.300 nan 0.000 0.475 143 A N -0.250 122.611 122.820 0.068 0.000 1.940 143 A HA -0.237 4.078 4.320 -0.007 0.000 0.219 143 A C 2.031 179.572 177.584 -0.072 0.000 1.176 143 A CA 1.858 53.915 52.037 0.033 0.000 0.631 143 A CB -0.955 18.118 19.000 0.122 0.000 0.814 143 A HN 0.517 nan 8.150 nan 0.000 0.446 144 E N 0.382 120.537 120.200 -0.076 0.000 2.012 144 E HA -0.190 4.156 4.350 -0.007 0.000 0.197 144 E C 1.906 178.437 176.600 -0.116 0.000 1.007 144 E CA 1.983 58.340 56.400 -0.071 0.000 0.816 144 E CB -0.269 29.398 29.700 -0.055 0.000 0.762 144 E HN 0.580 nan 8.360 nan 0.000 0.451 145 K N -0.370 119.931 120.400 -0.165 0.000 2.211 145 K HA -0.125 4.191 4.320 -0.007 0.000 0.204 145 K C 0.924 177.380 176.600 -0.239 0.000 1.047 145 K CA 1.443 57.615 56.287 -0.192 0.000 0.935 145 K CB -0.179 32.194 32.500 -0.212 0.000 0.728 145 K HN 0.156 nan 8.250 nan 0.000 0.452 146 N N -0.606 117.902 118.700 -0.319 0.000 2.214 146 N HA 0.096 4.832 4.740 -0.007 0.000 0.214 146 N C -0.215 175.204 175.510 -0.152 0.000 1.132 146 N CA 0.321 53.202 53.050 -0.283 0.000 0.856 146 N CB 1.487 39.706 38.487 -0.447 0.000 1.020 146 N HN 0.181 nan 8.380 nan 0.000 0.509 147 G N 1.084 109.817 108.800 -0.112 0.000 2.371 147 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.299 147 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.299 147 G C -0.492 174.387 174.900 -0.035 0.000 1.014 147 G CA 0.345 45.408 45.100 -0.062 0.000 1.097 147 G HN 0.262 nan 8.290 nan 0.000 0.512 148 L N -0.599 120.617 121.223 -0.011 0.000 2.354 148 L HA 0.681 5.017 4.340 -0.007 0.000 0.264 148 L C 0.642 177.558 176.870 0.077 0.000 1.008 148 L CA -1.158 53.704 54.840 0.037 0.000 0.819 148 L CB 2.049 44.156 42.059 0.079 0.000 1.339 148 L HN 0.127 nan 8.230 nan 0.000 0.420 149 S N 0.639 116.386 115.700 0.078 0.000 2.614 149 S HA 0.597 5.063 4.470 -0.007 0.000 0.265 149 S C -0.902 173.821 174.600 0.206 0.000 1.303 149 S CA -0.193 58.065 58.200 0.098 0.000 1.000 149 S CB 0.955 64.174 63.200 0.032 0.000 0.935 149 S HN 0.392 nan 8.310 nan 0.000 0.551 150 F N 1.311 121.276 119.950 0.024 0.000 2.591 150 F HA 0.782 5.305 4.527 -0.006 0.000 0.309 150 F C -1.173 174.637 175.800 0.016 0.000 1.098 150 F CA -0.856 57.173 58.000 0.049 0.000 0.937 150 F CB 0.957 40.010 39.000 0.089 0.000 1.250 150 F HN 0.518 nan 8.300 nan 0.000 0.447 151 I N 4.024 123.986 120.570 -1.013 0.000 2.785 151 I HA 0.274 4.440 4.170 -0.007 0.000 0.293 151 I C -1.715 173.880 176.117 -0.870 0.000 1.446 151 I CA -0.344 60.467 61.300 -0.815 0.000 1.028 151 I CB 2.161 39.939 38.000 -0.370 0.000 1.349 151 I HN 0.638 nan 8.210 nan 0.000 0.438 152 E N 4.520 124.353 120.200 -0.612 0.000 2.191 152 E HA 0.528 4.874 4.350 -0.007 0.000 0.278 152 E C -0.910 175.534 176.600 -0.259 0.000 0.972 152 E CA -0.499 55.661 56.400 -0.399 0.000 0.804 152 E CB 2.200 31.760 29.700 -0.234 0.000 1.110 152 E HN 0.646 nan 8.360 nan 0.000 0.394 153 T N -1.302 113.118 114.554 -0.223 0.000 2.831 153 T HA 0.567 4.913 4.350 -0.007 0.000 0.287 153 T C -0.480 174.150 174.700 -0.117 0.000 1.070 153 T CA -0.930 61.080 62.100 -0.149 0.000 1.010 153 T CB 1.827 70.617 68.868 -0.131 0.000 1.264 153 T HN 0.224 nan 8.240 nan 0.000 0.532 154 S N -0.778 114.870 115.700 -0.087 0.000 2.737 154 S HA 0.581 5.047 4.470 -0.007 0.000 0.269 154 S C 0.860 175.404 174.600 -0.092 0.000 1.150 154 S CA -0.112 58.034 58.200 -0.091 0.000 1.077 154 S CB 0.501 63.636 63.200 -0.108 0.000 1.075 154 S HN 1.155 nan 8.310 nan 0.000 0.476 155 A N 4.670 127.466 122.820 -0.040 0.000 2.015 155 A HA 0.104 4.420 4.320 -0.007 0.000 0.219 155 A C 1.811 179.168 177.584 -0.380 0.000 1.163 155 A CA 1.067 53.117 52.037 0.022 0.000 0.646 155 A CB -0.473 18.706 19.000 0.298 0.000 0.806 155 A HN 0.843 nan 8.150 nan 0.000 0.448 156 L N 0.364 121.131 121.223 -0.759 0.000 1.973 156 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 156 L C 1.950 178.416 176.870 -0.674 0.000 1.073 156 L CA 2.444 56.428 54.840 -1.427 0.000 0.746 156 L CB -0.351 41.203 42.059 -0.842 0.000 0.891 156 L HN 0.579 nan 8.230 nan 0.000 0.433 157 D N -2.310 117.879 120.400 -0.352 0.000 2.340 157 D HA -0.041 4.595 4.640 -0.007 0.000 0.220 157 D C 1.223 177.440 176.300 -0.139 0.000 1.039 157 D CA 0.730 54.610 54.000 -0.201 0.000 0.866 157 D CB 0.613 41.336 40.800 -0.130 0.000 0.913 157 D HN 0.279 nan 8.370 nan 0.000 0.523 158 S N -1.878 113.736 115.700 -0.143 0.000 2.857 158 S HA -0.196 4.270 4.470 -0.007 0.000 0.268 158 S C 0.108 174.688 174.600 -0.033 0.000 1.297 158 S CA 0.823 58.986 58.200 -0.061 0.000 1.280 158 S CB -2.303 60.875 63.200 -0.036 0.000 1.562 158 S HN 0.546 nan 8.310 nan 0.000 0.661 159 T N 3.178 117.699 114.554 -0.054 0.000 2.792 159 T HA 0.219 4.565 4.350 -0.007 0.000 0.286 159 T C 0.898 175.573 174.700 -0.042 0.000 0.970 159 T CA 0.725 62.798 62.100 -0.046 0.000 1.187 159 T CB 0.154 68.986 68.868 -0.060 0.000 0.915 159 T HN 0.555 nan 8.240 nan 0.000 0.529 160 N N 1.115 119.798 118.700 -0.027 0.000 2.900 160 N HA -0.186 4.550 4.740 -0.007 0.000 0.240 160 N C 1.199 176.705 175.510 -0.006 0.000 0.953 160 N CA 0.923 53.954 53.050 -0.032 0.000 0.950 160 N CB -1.616 36.822 38.487 -0.080 0.000 1.102 160 N HN 0.456 nan 8.380 nan 0.000 0.593 161 V N 1.053 120.992 119.914 0.041 0.000 2.233 161 V HA -0.216 3.900 4.120 -0.007 0.000 0.247 161 V C 2.235 178.448 176.094 0.198 0.000 1.050 161 V CA 2.065 64.442 62.300 0.129 0.000 1.010 161 V CB -0.199 31.723 31.823 0.164 0.000 0.637 161 V HN 0.282 nan 8.190 nan 0.000 0.444 162 E N 0.360 120.670 120.200 0.182 0.000 2.110 162 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 162 E C 2.331 179.006 176.600 0.126 0.000 0.988 162 E CA 1.526 58.056 56.400 0.217 0.000 0.804 162 E CB -0.542 29.272 29.700 0.190 0.000 0.745 162 E HN 0.588 nan 8.360 nan 0.000 0.458 163 A N 1.431 124.289 122.820 0.063 0.000 1.930 163 A HA -0.043 4.272 4.320 -0.007 0.000 0.217 163 A C 2.413 179.979 177.584 -0.030 0.000 1.175 163 A CA 1.843 53.890 52.037 0.017 0.000 0.627 163 A CB -0.458 18.538 19.000 -0.006 0.000 0.815 163 A HN 0.265 nan 8.150 nan 0.000 0.443 164 A N -0.905 121.873 122.820 -0.071 0.000 1.858 164 A HA 0.020 4.335 4.320 -0.007 0.000 0.216 164 A C 1.971 179.395 177.584 -0.267 0.000 1.190 164 A CA 1.513 53.432 52.037 -0.197 0.000 0.617 164 A CB -0.775 18.052 19.000 -0.289 0.000 0.827 164 A HN 0.454 nan 8.150 nan 0.000 0.443 165 F N -0.158 119.596 119.950 -0.327 0.000 2.146 165 F HA -0.159 4.364 4.527 -0.007 0.000 0.298 165 F C 2.800 178.458 175.800 -0.236 0.000 1.096 165 F CA 1.701 59.423 58.000 -0.464 0.000 1.275 165 F CB -0.331 37.905 39.000 -1.273 0.000 1.008 165 F HN 0.226 nan 8.300 nan 0.000 0.480 166 Q N -0.045 119.786 119.800 0.052 0.000 2.061 166 Q HA -0.188 4.148 4.340 -0.007 0.000 0.204 166 Q C 2.201 178.231 176.000 0.050 0.000 0.984 166 Q CA 2.360 58.217 55.803 0.090 0.000 0.846 166 Q CB -0.554 28.240 28.738 0.094 0.000 0.902 166 Q HN 0.356 nan 8.270 nan 0.000 0.421 167 T N 1.547 116.104 114.554 0.004 0.000 2.708 167 T HA -0.127 4.219 4.350 -0.007 0.000 0.266 167 T C 1.836 176.528 174.700 -0.014 0.000 1.037 167 T CA 1.030 63.125 62.100 -0.007 0.000 1.146 167 T CB -0.228 68.619 68.868 -0.035 0.000 0.865 167 T HN 0.285 nan 8.240 nan 0.000 0.435 168 I N 0.590 121.128 120.570 -0.053 0.000 2.226 168 I HA -0.123 4.043 4.170 -0.007 0.000 0.245 168 I C 2.020 178.131 176.117 -0.009 0.000 1.100 168 I CA 1.245 62.509 61.300 -0.060 0.000 1.374 168 I CB -0.064 37.860 38.000 -0.127 0.000 1.057 168 I HN 0.232 nan 8.210 nan 0.000 0.413 169 L N -0.090 121.169 121.223 0.060 0.000 2.046 169 L HA -0.220 4.116 4.340 -0.007 0.000 0.208 169 L C 2.496 179.469 176.870 0.170 0.000 1.077 169 L CA 1.775 56.714 54.840 0.165 0.000 0.747 169 L CB -1.060 41.157 42.059 0.263 0.000 0.896 169 L HN 0.233 nan 8.230 nan 0.000 0.432 170 T N -0.850 113.780 114.554 0.126 0.000 2.746 170 T HA -0.187 4.159 4.350 -0.007 0.000 0.267 170 T C 1.740 176.515 174.700 0.126 0.000 1.039 170 T CA 1.305 63.486 62.100 0.136 0.000 1.142 170 T CB -0.168 68.750 68.868 0.083 0.000 0.866 170 T HN 0.375 nan 8.240 nan 0.000 0.444 171 E N 0.509 120.740 120.200 0.051 0.000 2.077 171 E HA -0.075 4.271 4.350 -0.007 0.000 0.193 171 E C 2.148 178.731 176.600 -0.030 0.000 0.989 171 E CA 0.921 57.327 56.400 0.010 0.000 0.800 171 E CB -0.274 29.415 29.700 -0.019 0.000 0.746 171 E HN 0.482 nan 8.360 nan 0.000 0.452 172 I N 0.308 120.831 120.570 -0.077 0.000 2.226 172 I HA -0.216 3.950 4.170 -0.007 0.000 0.245 172 I C 1.609 177.591 176.117 -0.226 0.000 1.100 172 I CA 0.356 61.506 61.300 -0.251 0.000 1.374 172 I CB -0.258 37.446 38.000 -0.493 0.000 1.057 172 I HN 0.116 nan 8.210 nan 0.000 0.413 173 Y N 0.000 120.229 120.300 -0.119 0.000 2.660 173 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 173 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 173 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758