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 3odi_1_M DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 2.277 122.209 119.914 0.030 0.000 2.583 2 V HA 0.342 4.462 4.120 0.001 0.000 0.287 2 V C 0.686 176.808 176.094 0.046 0.000 1.051 2 V CA -0.688 61.634 62.300 0.037 0.000 1.010 2 V CB 0.803 32.644 31.823 0.030 0.000 0.988 2 V HN 0.638 nan 8.190 nan 0.000 0.478 3 N N 5.713 124.450 118.700 0.061 0.000 2.454 3 N HA 0.186 4.926 4.740 0.001 0.000 0.260 3 N C -2.180 173.359 175.510 0.047 0.000 1.218 3 N CA -1.026 52.065 53.050 0.069 0.000 0.904 3 N CB 0.464 39.014 38.487 0.105 0.000 1.065 3 N HN 0.524 nan 8.380 nan 0.000 0.462 4 P HA 0.150 nan 4.420 nan 0.000 0.274 4 P C -0.666 176.659 177.300 0.042 0.000 1.231 4 P CA -0.203 62.924 63.100 0.046 0.000 0.790 4 P CB 0.733 32.466 31.700 0.055 0.000 0.951 5 T N 1.022 115.611 114.554 0.058 0.000 2.792 5 T HA 0.455 4.805 4.350 0.001 0.000 0.280 5 T C 0.010 174.785 174.700 0.126 0.000 0.990 5 T CA -0.464 61.678 62.100 0.071 0.000 0.960 5 T CB 0.974 69.874 68.868 0.054 0.000 0.939 5 T HN 0.349 nan 8.240 nan 0.000 0.439 6 V N 1.283 121.297 119.914 0.167 0.000 2.919 6 V HA 0.971 5.092 4.120 0.001 0.000 0.316 6 V C -0.861 175.373 176.094 0.234 0.000 1.077 6 V CA -1.398 61.015 62.300 0.188 0.000 0.977 6 V CB 1.434 33.347 31.823 0.151 0.000 1.039 6 V HN 0.796 nan 8.190 nan 0.000 0.441 7 F N 0.860 120.871 119.950 0.103 0.000 2.532 7 F HA 0.910 5.437 4.527 0.001 0.000 0.321 7 F C -1.572 174.410 175.800 0.302 0.000 1.089 7 F CA -1.318 56.728 58.000 0.076 0.000 0.926 7 F CB 1.722 40.755 39.000 0.056 0.000 1.168 7 F HN 0.406 nan 8.300 nan 0.000 0.459 8 F N 1.748 121.852 119.950 0.256 0.000 2.458 8 F HA 0.389 4.916 4.527 0.001 0.000 0.336 8 F C -0.370 175.606 175.800 0.292 0.000 1.114 8 F CA -1.496 56.635 58.000 0.219 0.000 0.987 8 F CB 1.547 40.754 39.000 0.345 0.000 1.130 8 F HN 0.477 nan 8.300 nan 0.000 0.458 9 D N 4.165 124.847 120.400 0.470 0.000 2.373 9 D HA 0.302 4.942 4.640 0.001 0.000 0.227 9 D C 0.068 176.505 176.300 0.228 0.000 1.091 9 D CA -0.059 54.136 54.000 0.324 0.000 0.840 9 D CB 1.493 42.473 40.800 0.300 0.000 1.060 9 D HN 0.101 nan 8.370 nan 0.000 0.502 10 I N 1.590 122.274 120.570 0.191 0.000 2.440 10 I HA 0.498 4.669 4.170 0.001 0.000 0.294 10 I C 0.572 176.740 176.117 0.085 0.000 0.995 10 I CA -0.791 60.593 61.300 0.142 0.000 1.306 10 I CB 1.083 39.154 38.000 0.118 0.000 1.407 10 I HN 0.240 nan 8.210 nan 0.000 0.501 11 A N 6.018 128.873 122.820 0.058 0.000 2.380 11 A HA 0.759 5.080 4.320 0.001 0.000 0.315 11 A C -0.940 176.620 177.584 -0.040 0.000 1.101 11 A CA -0.524 51.524 52.037 0.017 0.000 0.771 11 A CB 1.726 20.740 19.000 0.022 0.000 1.287 11 A HN 0.393 nan 8.150 nan 0.000 0.436 12 V N 3.019 122.880 119.914 -0.089 0.000 2.334 12 V HA 0.363 4.483 4.120 0.001 0.000 0.281 12 V C 0.290 176.289 176.094 -0.160 0.000 1.016 12 V CA 0.008 62.176 62.300 -0.220 0.000 0.832 12 V CB 0.449 32.059 31.823 -0.354 0.000 0.999 12 V HN 1.090 nan 8.190 nan 0.000 0.439 13 D N 4.672 124.985 120.400 -0.145 0.000 4.082 13 D HA -0.243 4.397 4.640 0.001 0.000 0.219 13 D C 1.382 177.655 176.300 -0.045 0.000 1.343 13 D CA 2.582 56.532 54.000 -0.083 0.000 2.348 13 D CB -1.056 39.698 40.800 -0.076 0.000 1.236 13 D HN 0.886 nan 8.370 nan 0.000 0.406 14 G N -0.150 108.628 108.800 -0.037 0.000 2.937 14 G HA2 0.117 4.078 3.960 0.001 0.000 0.162 14 G HA3 0.117 4.078 3.960 0.001 0.000 0.162 14 G C -0.349 174.547 174.900 -0.006 0.000 1.352 14 G CA -0.058 45.033 45.100 -0.015 0.000 0.843 14 G HN 0.243 nan 8.290 nan 0.000 0.965 15 E N 2.146 122.338 120.200 -0.014 0.000 2.259 15 E HA 0.303 4.653 4.350 0.001 0.000 0.281 15 E C -2.579 174.026 176.600 0.007 0.000 1.037 15 E CA -1.849 54.551 56.400 -0.000 0.000 0.854 15 E CB 1.216 30.916 29.700 0.001 0.000 1.051 15 E HN 0.046 nan 8.360 nan 0.000 0.409 16 P HA -0.098 nan 4.420 nan 0.000 0.264 16 P C -0.074 177.249 177.300 0.037 0.000 1.193 16 P CA 0.102 63.223 63.100 0.035 0.000 0.763 16 P CB 0.484 32.206 31.700 0.037 0.000 0.810 17 L N 3.455 124.706 121.223 0.047 0.000 2.262 17 L HA 0.527 4.868 4.340 0.001 0.000 0.197 17 L C 0.897 177.800 176.870 0.055 0.000 1.073 17 L CA 1.896 56.770 54.840 0.057 0.000 0.800 17 L CB -0.614 41.484 42.059 0.066 0.000 0.987 17 L HN 0.622 nan 8.230 nan 0.000 0.470 18 G N -0.856 107.981 108.800 0.062 0.000 2.320 18 G HA2 0.225 4.185 3.960 0.001 0.000 0.297 18 G HA3 0.225 4.185 3.960 0.001 0.000 0.297 18 G C -1.593 173.353 174.900 0.077 0.000 1.344 18 G CA -0.714 44.418 45.100 0.054 0.000 0.851 18 G HN 0.201 nan 8.290 nan 0.000 0.567 19 R N -0.393 120.141 120.500 0.057 0.000 2.460 19 R HA 0.700 5.041 4.340 0.001 0.000 0.303 19 R C -0.919 175.390 176.300 0.016 0.000 0.968 19 R CA -0.519 55.630 56.100 0.081 0.000 0.889 19 R CB 1.675 32.005 30.300 0.049 0.000 1.123 19 R HN 0.409 nan 8.270 nan 0.000 0.455 20 V N 3.786 123.707 119.914 0.011 0.000 2.459 20 V HA 0.381 4.501 4.120 0.001 0.000 0.295 20 V C -0.272 175.555 176.094 -0.445 0.000 1.029 20 V CA -0.661 61.493 62.300 -0.243 0.000 0.874 20 V CB 1.566 33.224 31.823 -0.275 0.000 0.985 20 V HN 0.972 nan 8.190 nan 0.000 0.438 21 S N 4.185 119.563 115.700 -0.537 0.000 2.578 21 S HA 0.890 5.360 4.470 0.001 0.000 0.301 21 S C -1.090 173.047 174.600 -0.771 0.000 1.091 21 S CA -0.597 57.316 58.200 -0.478 0.000 1.032 21 S CB 1.585 64.688 63.200 -0.161 0.000 1.064 21 S HN 0.359 nan 8.310 nan 0.000 0.508 22 F N 0.071 119.922 119.950 -0.165 0.000 2.556 22 F HA 0.504 5.031 4.527 0.001 0.000 0.314 22 F C 0.227 175.885 175.800 -0.238 0.000 1.106 22 F CA -0.898 56.946 58.000 -0.260 0.000 0.911 22 F CB 1.698 40.455 39.000 -0.404 0.000 1.190 22 F HN 0.710 nan 8.300 nan 0.000 0.448 23 E N 3.425 123.547 120.200 -0.130 0.000 2.289 23 E HA 0.421 4.771 4.350 0.001 0.000 0.278 23 E C -1.343 174.965 176.600 -0.485 0.000 1.032 23 E CA -0.419 55.849 56.400 -0.219 0.000 0.854 23 E CB 0.839 30.433 29.700 -0.176 0.000 1.046 23 E HN 0.609 nan 8.360 nan 0.000 0.409 24 L N 4.936 125.975 121.223 -0.308 0.000 2.282 24 L HA 0.297 4.638 4.340 0.001 0.000 0.288 24 L C -0.450 176.312 176.870 -0.179 0.000 1.033 24 L CA -0.891 53.760 54.840 -0.316 0.000 0.807 24 L CB 0.683 42.718 42.059 -0.040 0.000 1.209 24 L HN 0.610 nan 8.230 nan 0.000 0.423 25 F N 2.348 122.302 119.950 0.007 0.000 2.662 25 F HA 0.162 4.689 4.527 0.001 0.000 0.365 25 F C 1.494 177.318 175.800 0.038 0.000 1.222 25 F CA -0.483 57.523 58.000 0.010 0.000 1.315 25 F CB -0.537 38.453 39.000 -0.018 0.000 1.711 25 F HN 0.597 nan 8.300 nan 0.000 0.651 26 A N 0.579 123.508 122.820 0.182 0.000 2.070 26 A HA -0.182 4.138 4.320 0.001 0.000 0.220 26 A C 2.013 179.657 177.584 0.101 0.000 1.159 26 A CA 1.559 53.669 52.037 0.122 0.000 0.656 26 A CB -0.485 18.567 19.000 0.087 0.000 0.800 26 A HN 0.532 nan 8.150 nan 0.000 0.453 27 D N -1.125 119.342 120.400 0.111 0.000 2.349 27 D HA -0.048 4.592 4.640 0.001 0.000 0.224 27 D C 1.245 177.575 176.300 0.049 0.000 1.029 27 D CA 0.662 54.703 54.000 0.067 0.000 0.879 27 D CB 0.043 40.876 40.800 0.056 0.000 0.906 27 D HN 0.285 nan 8.370 nan 0.000 0.528 28 K N 0.049 120.494 120.400 0.075 0.000 2.362 28 K HA 0.150 4.471 4.320 0.001 0.000 0.203 28 K C 0.797 177.430 176.600 0.055 0.000 1.198 28 K CA 0.625 56.940 56.287 0.047 0.000 0.908 28 K CB 1.152 33.669 32.500 0.028 0.000 1.236 28 K HN 0.177 nan 8.250 nan 0.000 0.487 29 V N 0.884 120.856 119.914 0.096 0.000 2.384 29 V HA 0.297 4.417 4.120 0.001 0.000 0.257 29 V C -2.191 173.952 176.094 0.082 0.000 0.969 29 V CA -1.498 60.850 62.300 0.080 0.000 0.910 29 V CB 1.262 33.147 31.823 0.103 0.000 1.150 29 V HN -0.119 nan 8.190 nan 0.000 0.481 30 P HA -0.169 nan 4.420 nan 0.000 0.217 30 P C 1.509 178.830 177.300 0.034 0.000 1.150 30 P CA 1.512 64.639 63.100 0.046 0.000 0.832 30 P CB 0.595 32.309 31.700 0.024 0.000 0.787 31 K N -0.364 120.034 120.400 -0.002 0.000 2.025 31 K HA -0.082 4.238 4.320 0.001 0.000 0.207 31 K C 1.999 178.609 176.600 0.017 0.000 1.049 31 K CA 1.892 58.147 56.287 -0.054 0.000 0.933 31 K CB -0.524 31.851 32.500 -0.208 0.000 0.714 31 K HN -0.002 nan 8.250 nan 0.000 0.438 32 T N 0.765 115.358 114.554 0.065 0.000 2.746 32 T HA -0.102 4.248 4.350 0.001 0.000 0.267 32 T C 1.901 176.544 174.700 -0.095 0.000 1.039 32 T CA 1.248 63.373 62.100 0.043 0.000 1.142 32 T CB -0.338 68.535 68.868 0.008 0.000 0.866 32 T HN 0.400 nan 8.240 nan 0.000 0.444 33 A N 1.630 124.472 122.820 0.036 0.000 1.883 33 A HA -0.157 4.163 4.320 0.001 0.000 0.217 33 A C 2.228 179.877 177.584 0.108 0.000 1.186 33 A CA 2.075 54.186 52.037 0.125 0.000 0.624 33 A CB -0.661 18.423 19.000 0.140 0.000 0.822 33 A HN 0.487 nan 8.150 nan 0.000 0.444 34 E N 0.540 120.782 120.200 0.070 0.000 2.110 34 E HA -0.211 4.140 4.350 0.001 0.000 0.193 34 E C 1.788 178.371 176.600 -0.029 0.000 0.988 34 E CA 1.687 58.112 56.400 0.041 0.000 0.804 34 E CB -0.428 29.311 29.700 0.066 0.000 0.745 34 E HN 0.636 nan 8.360 nan 0.000 0.458 35 N N -0.746 117.924 118.700 -0.050 0.000 2.058 35 N HA -0.188 4.552 4.740 0.001 0.000 0.191 35 N C 1.625 177.108 175.510 -0.044 0.000 1.037 35 N CA 1.654 54.601 53.050 -0.172 0.000 0.848 35 N CB -0.550 37.845 38.487 -0.153 0.000 1.021 35 N HN 0.282 nan 8.380 nan 0.000 0.422 36 F N 1.226 121.128 119.950 -0.079 0.000 2.146 36 F HA 0.014 4.541 4.527 0.001 0.000 0.298 36 F C 2.566 178.391 175.800 0.042 0.000 1.096 36 F CA 1.144 59.181 58.000 0.063 0.000 1.275 36 F CB -0.271 38.786 39.000 0.094 0.000 1.008 36 F HN 0.010 nan 8.300 nan 0.000 0.480 37 R N 0.468 121.054 120.500 0.143 0.000 2.082 37 R HA -0.188 4.152 4.340 0.001 0.000 0.234 37 R C 2.392 178.615 176.300 -0.129 0.000 1.136 37 R CA 1.568 57.684 56.100 0.026 0.000 0.935 37 R CB -0.878 29.455 30.300 0.054 0.000 0.842 37 R HN 0.370 nan 8.270 nan 0.000 0.430 38 A N 1.048 123.766 122.820 -0.169 0.000 1.940 38 A HA -0.140 4.180 4.320 0.001 0.000 0.219 38 A C 2.252 179.605 177.584 -0.384 0.000 1.176 38 A CA 1.302 53.183 52.037 -0.261 0.000 0.631 38 A CB -0.524 18.305 19.000 -0.285 0.000 0.814 38 A HN 0.369 nan 8.150 nan 0.000 0.446 39 L N -0.672 120.272 121.223 -0.465 0.000 2.217 39 L HA -0.096 4.244 4.340 0.001 0.000 0.211 39 L C 2.636 179.101 176.870 -0.674 0.000 1.107 39 L CA 1.141 55.535 54.840 -0.744 0.000 0.783 39 L CB -0.217 41.178 42.059 -1.106 0.000 0.919 39 L HN 0.295 nan 8.230 nan 0.000 0.442 40 S N -0.969 114.489 115.700 -0.403 0.000 2.414 40 S HA -0.118 4.352 4.470 0.001 0.000 0.227 40 S C 2.066 176.539 174.600 -0.212 0.000 1.022 40 S CA 1.556 59.646 58.200 -0.183 0.000 0.958 40 S CB -0.130 62.962 63.200 -0.179 0.000 0.797 40 S HN 0.623 nan 8.310 nan 0.000 0.493 41 T N -1.399 113.020 114.554 -0.224 0.000 3.043 41 T HA 0.275 4.625 4.350 0.001 0.000 0.263 41 T C 1.638 176.208 174.700 -0.215 0.000 1.094 41 T CA 1.017 63.007 62.100 -0.183 0.000 1.127 41 T CB -0.326 68.458 68.868 -0.141 0.000 0.905 41 T HN 0.514 nan 8.240 nan 0.000 0.490 42 G N 2.421 111.034 108.800 -0.311 0.000 2.155 42 G HA2 -0.364 3.596 3.960 0.001 0.000 0.257 42 G HA3 -0.364 3.596 3.960 0.001 0.000 0.257 42 G C 0.690 175.384 174.900 -0.343 0.000 0.983 42 G CA 0.693 45.579 45.100 -0.357 0.000 0.676 42 G HN 0.809 nan 8.290 nan 0.000 0.528 43 E N 0.106 120.121 120.200 -0.308 0.000 2.267 43 E HA -0.130 4.220 4.350 0.001 0.000 0.197 43 E C 1.770 178.190 176.600 -0.299 0.000 0.998 43 E CA 1.121 57.371 56.400 -0.250 0.000 0.830 43 E CB -0.191 29.392 29.700 -0.196 0.000 0.751 43 E HN 0.479 nan 8.360 nan 0.000 0.491 44 K N 0.012 120.128 120.400 -0.473 0.000 2.444 44 K HA 0.104 4.424 4.320 0.001 0.000 0.193 44 K C 1.182 177.473 176.600 -0.513 0.000 1.024 44 K CA 0.686 56.647 56.287 -0.543 0.000 1.077 44 K CB 0.889 32.902 32.500 -0.811 0.000 0.833 44 K HN 0.386 nan 8.250 nan 0.000 0.517 45 G N 1.821 110.362 108.800 -0.431 0.000 2.176 45 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 45 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 45 G C -0.033 174.803 174.900 -0.107 0.000 0.986 45 G CA 0.147 45.126 45.100 -0.203 0.000 0.643 45 G HN 0.367 nan 8.290 nan 0.000 0.522 46 F N -2.121 117.694 119.950 -0.226 0.000 2.662 46 F HA 0.878 5.405 4.527 0.000 0.000 0.312 46 F C 0.496 175.909 175.800 -0.644 0.000 1.113 46 F CA -0.535 57.257 58.000 -0.346 0.000 0.951 46 F CB 1.166 40.041 39.000 -0.208 0.000 1.344 46 F HN 1.170 nan 8.300 nan 0.000 0.462 47 G N 0.192 108.492 108.800 -0.833 0.000 2.398 47 G HA2 0.090 4.051 3.960 0.001 0.000 0.251 47 G HA3 0.090 4.051 3.960 0.001 0.000 0.251 47 G C -1.239 173.115 174.900 -0.909 0.000 1.277 47 G CA -0.440 43.940 45.100 -1.199 0.000 0.927 47 G HN 0.628 nan 8.290 nan 0.000 0.477 48 Y N 0.809 120.848 120.300 -0.435 0.000 2.457 48 Y HA 0.260 4.810 4.550 0.001 0.000 0.292 48 Y C 1.904 177.685 175.900 -0.198 0.000 1.125 48 Y CA 0.739 58.691 58.100 -0.248 0.000 1.254 48 Y CB -0.025 38.268 38.460 -0.279 0.000 1.012 48 Y HN 0.385 nan 8.280 nan 0.000 0.555 49 K N 0.364 120.726 120.400 -0.062 0.000 2.447 49 K HA 0.241 4.562 4.320 0.001 0.000 0.281 49 K C 1.164 177.768 176.600 0.007 0.000 1.031 49 K CA 1.079 57.340 56.287 -0.042 0.000 1.019 49 K CB -0.161 32.305 32.500 -0.057 0.000 0.918 49 K HN 0.481 nan 8.250 nan 0.000 0.476 50 G N 2.298 111.114 108.800 0.027 0.000 2.199 50 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 50 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 50 G C 0.079 175.043 174.900 0.106 0.000 0.982 50 G CA 0.384 45.518 45.100 0.058 0.000 0.632 50 G HN 0.861 nan 8.290 nan 0.000 0.529 51 S N -0.398 115.379 115.700 0.128 0.000 2.624 51 S HA 0.671 5.141 4.470 0.001 0.000 0.263 51 S C 0.831 175.508 174.600 0.128 0.000 1.287 51 S CA 0.093 58.412 58.200 0.199 0.000 0.990 51 S CB 1.657 64.987 63.200 0.218 0.000 0.950 51 S HN 1.835 nan 8.310 nan 0.000 0.561 52 C N -0.436 118.958 119.300 0.157 0.000 2.595 52 C HA 0.835 5.295 4.460 0.001 0.000 0.338 52 C C -0.654 174.368 174.990 0.054 0.000 1.219 52 C CA -1.313 57.794 59.018 0.149 0.000 1.811 52 C CB -0.298 27.542 27.740 0.167 0.000 2.313 52 C HN 0.710 nan 8.230 nan 0.000 0.499 53 F N 2.572 122.551 119.950 0.048 0.000 2.375 53 F HA 0.322 4.849 4.527 0.001 0.000 0.362 53 F C 1.972 177.770 175.800 -0.004 0.000 1.129 53 F CA -0.136 57.856 58.000 -0.013 0.000 1.154 53 F CB 0.266 39.261 39.000 -0.009 0.000 1.205 53 F HN 0.795 nan 8.300 nan 0.000 0.513 54 H N 2.032 121.150 119.070 0.081 0.000 2.544 54 H HA 0.188 4.744 4.556 0.001 0.000 0.269 54 H C 0.357 175.730 175.328 0.076 0.000 0.970 54 H CA 0.134 56.223 56.048 0.069 0.000 1.219 54 H CB 0.421 30.200 29.762 0.028 0.000 1.421 54 H HN 0.488 nan 8.280 nan 0.000 0.555 55 R N 0.920 121.219 120.500 -0.336 0.000 2.539 55 R HA 0.482 4.822 4.340 0.001 0.000 0.295 55 R C -1.796 174.452 176.300 -0.088 0.000 1.138 55 R CA -0.363 55.626 56.100 -0.185 0.000 0.936 55 R CB 1.026 31.160 30.300 -0.276 0.000 1.182 55 R HN 0.107 nan 8.270 nan 0.000 0.459 56 I N 6.260 126.836 120.570 0.010 0.000 2.447 56 I HA 0.403 4.574 4.170 0.001 0.000 0.287 56 I C -0.525 175.628 176.117 0.060 0.000 1.023 56 I CA -0.773 60.548 61.300 0.035 0.000 1.083 56 I CB 2.158 40.198 38.000 0.068 0.000 1.245 56 I HN 0.507 nan 8.210 nan 0.000 0.434 57 I N 7.948 128.561 120.570 0.071 0.000 2.411 57 I HA 0.334 4.504 4.170 0.001 0.000 0.284 57 I C -2.421 173.789 176.117 0.155 0.000 1.012 57 I CA -2.042 59.346 61.300 0.147 0.000 1.119 57 I CB 1.832 40.010 38.000 0.296 0.000 1.261 57 I HN 0.186 nan 8.210 nan 0.000 0.448 58 P HA 0.065 nan 4.420 nan 0.000 0.264 58 P C 0.923 178.301 177.300 0.130 0.000 1.193 58 P CA 0.744 63.898 63.100 0.091 0.000 0.763 58 P CB 0.645 32.375 31.700 0.050 0.000 0.810 59 G N 1.503 110.383 108.800 0.134 0.000 2.176 59 G HA2 -0.334 3.627 3.960 0.001 0.000 0.253 59 G HA3 -0.334 3.627 3.960 0.001 0.000 0.253 59 G C 0.272 175.343 174.900 0.286 0.000 0.979 59 G CA 0.262 45.459 45.100 0.163 0.000 0.641 59 G HN 0.515 nan 8.290 nan 0.000 0.530 60 F N 0.535 120.544 119.950 0.098 0.000 2.199 60 F HA 0.751 5.279 4.527 0.000 0.000 0.244 60 F C 0.505 176.375 175.800 0.117 0.000 1.027 60 F CA 1.491 59.568 58.000 0.129 0.000 1.207 60 F CB 0.173 39.242 39.000 0.115 0.000 1.500 60 F HN 0.533 nan 8.300 nan 0.000 0.622 61 M N -0.338 119.145 119.600 -0.195 0.000 3.012 61 M HA 0.491 4.971 4.480 0.001 0.000 0.272 61 M C -1.994 174.232 176.300 -0.124 0.000 1.187 61 M CA -1.107 54.048 55.300 -0.242 0.000 0.813 61 M CB 1.720 34.014 32.600 -0.509 0.000 1.626 61 M HN -0.025 nan 8.290 nan 0.000 0.507 62 C N 1.439 120.753 119.300 0.023 0.000 2.298 62 C HA 0.781 5.242 4.460 0.001 0.000 0.323 62 C C -0.558 174.579 174.990 0.245 0.000 1.284 62 C CA -0.369 58.720 59.018 0.119 0.000 1.577 62 C CB 0.915 28.695 27.740 0.067 0.000 2.249 62 C HN 0.864 nan 8.230 nan 0.000 0.497 63 Q N 2.031 121.883 119.800 0.086 0.000 2.293 63 Q HA 0.658 4.998 4.340 0.001 0.000 0.261 63 Q C -0.032 175.726 176.000 -0.403 0.000 0.960 63 Q CA -0.020 55.699 55.803 -0.140 0.000 0.882 63 Q CB 1.445 30.011 28.738 -0.286 0.000 1.275 63 Q HN 0.983 nan 8.270 nan 0.000 0.445 64 G N 0.393 108.660 108.800 -0.888 0.000 2.975 64 G HA2 0.620 4.580 3.960 0.001 0.000 0.291 64 G HA3 0.620 4.580 3.960 0.001 0.000 0.291 64 G C 0.138 174.380 174.900 -1.097 0.000 1.334 64 G CA -0.280 44.101 45.100 -1.198 0.000 0.843 64 G HN 1.097 nan 8.290 nan 0.000 0.548 65 G N -0.817 107.606 108.800 -0.628 0.000 2.201 65 G HA2 -0.205 3.755 3.960 0.001 0.000 0.212 65 G HA3 -0.205 3.755 3.960 0.001 0.000 0.212 65 G C 0.180 175.216 174.900 0.226 0.000 0.994 65 G CA 0.613 45.755 45.100 0.070 0.000 0.644 65 G HN 0.909 nan 8.290 nan 0.000 0.508 66 D N 1.176 121.565 120.400 -0.017 0.000 2.508 66 D HA 0.408 5.049 4.640 0.001 0.000 0.224 66 D C 1.485 177.616 176.300 -0.282 0.000 1.171 66 D CA -0.789 53.086 54.000 -0.207 0.000 1.006 66 D CB -0.791 39.814 40.800 -0.324 0.000 1.073 66 D HN 0.385 nan 8.370 nan 0.000 0.513 67 F N 0.765 120.615 119.950 -0.167 0.000 2.797 67 F HA 0.144 4.671 4.527 0.001 0.000 0.302 67 F C 1.658 177.206 175.800 -0.420 0.000 1.130 67 F CA 0.370 58.233 58.000 -0.228 0.000 1.387 67 F CB -0.397 38.596 39.000 -0.012 0.000 1.107 67 F HN 0.141 nan 8.300 nan 0.000 0.577 68 T N -3.288 110.850 114.554 -0.694 0.000 3.038 68 T HA 0.267 4.617 4.350 0.001 0.000 0.244 68 T C 1.721 176.180 174.700 -0.402 0.000 1.016 68 T CA -0.083 61.742 62.100 -0.459 0.000 1.098 68 T CB 0.073 68.680 68.868 -0.434 0.000 0.954 68 T HN 0.172 nan 8.240 nan 0.000 0.469 69 R N 0.084 120.302 120.500 -0.469 0.000 2.469 69 R HA 0.237 4.577 4.340 0.001 0.000 0.250 69 R C 0.143 176.381 176.300 -0.103 0.000 0.909 69 R CA 0.272 56.251 56.100 -0.202 0.000 1.050 69 R CB -0.217 29.978 30.300 -0.176 0.000 1.256 69 R HN 0.597 nan 8.270 nan 0.000 0.550 70 H N 0.863 119.850 119.070 -0.139 0.000 2.921 70 H HA -0.153 4.403 4.556 0.001 0.000 0.281 70 H C 0.007 175.229 175.328 -0.177 0.000 1.165 70 H CA 1.335 57.316 56.048 -0.111 0.000 1.151 70 H CB -1.660 28.084 29.762 -0.030 0.000 1.311 70 H HN 0.419 nan 8.280 nan 0.000 0.361 71 N N -1.503 117.029 118.700 -0.280 0.000 2.036 71 N HA 0.237 4.978 4.740 0.001 0.000 0.228 71 N C 1.414 176.585 175.510 -0.566 0.000 1.368 71 N CA 0.783 53.647 53.050 -0.309 0.000 0.846 71 N CB 0.813 39.242 38.487 -0.097 0.000 1.145 71 N HN 0.375 nan 8.380 nan 0.000 0.502 72 G N -0.034 108.261 108.800 -0.843 0.000 2.218 72 G HA2 -0.317 3.643 3.960 0.001 0.000 0.216 72 G HA3 -0.317 3.643 3.960 0.001 0.000 0.216 72 G C 0.948 175.724 174.900 -0.207 0.000 0.994 72 G CA 0.669 45.481 45.100 -0.480 0.000 0.637 72 G HN 0.694 nan 8.290 nan 0.000 0.505 73 T N -1.351 113.082 114.554 -0.202 0.000 3.065 73 T HA 0.549 4.899 4.350 0.001 0.000 0.252 73 T C 1.415 176.022 174.700 -0.154 0.000 1.099 73 T CA 1.398 63.418 62.100 -0.133 0.000 1.063 73 T CB 0.756 69.563 68.868 -0.102 0.000 0.948 73 T HN 1.408 nan 8.240 nan 0.000 0.506 74 G N -0.342 108.325 108.800 -0.222 0.000 3.212 74 G HA2 0.644 4.604 3.960 0.001 0.000 0.188 74 G HA3 0.644 4.604 3.960 0.001 0.000 0.188 74 G C 0.210 174.909 174.900 -0.334 0.000 1.254 74 G CA -0.412 44.525 45.100 -0.271 0.000 0.957 74 G HN 1.072 nan 8.290 nan 0.000 0.596 75 G N -1.094 107.375 108.800 -0.551 0.000 2.746 75 G HA2 0.406 4.366 3.960 0.001 0.000 0.685 75 G HA3 0.406 4.366 3.960 0.001 0.000 0.685 75 G C -0.533 174.066 174.900 -0.502 0.000 1.350 75 G CA 0.207 44.824 45.100 -0.805 0.000 0.837 75 G HN 1.509 nan 8.290 nan 0.000 0.564 76 K N -1.570 118.599 120.400 -0.384 0.000 2.562 76 K HA 0.747 5.067 4.320 0.001 0.000 0.267 76 K C -0.003 176.692 176.600 0.160 0.000 0.938 76 K CA -0.302 55.938 56.287 -0.078 0.000 0.840 76 K CB 1.544 33.939 32.500 -0.175 0.000 1.390 76 K HN 1.616 nan 8.250 nan 0.000 0.428 77 S N 1.377 117.183 115.700 0.176 0.000 2.617 77 S HA 0.201 4.672 4.470 0.001 0.000 0.269 77 S C 1.449 176.069 174.600 0.033 0.000 1.292 77 S CA -0.689 57.609 58.200 0.165 0.000 1.010 77 S CB 0.192 63.592 63.200 0.333 0.000 0.944 77 S HN 0.814 nan 8.310 nan 0.000 0.536 78 I N -1.467 118.964 120.570 -0.232 0.000 2.916 78 I HA -0.013 4.157 4.170 0.001 0.000 0.267 78 I C 0.609 176.505 176.117 -0.368 0.000 1.263 78 I CA 0.902 62.020 61.300 -0.304 0.000 1.471 78 I CB -0.596 37.077 38.000 -0.545 0.000 1.089 78 I HN 0.633 nan 8.210 nan 0.000 0.468 79 Y N 2.133 122.408 120.300 -0.042 0.000 2.458 79 Y HA 0.608 5.158 4.550 0.001 0.000 0.256 79 Y C 1.353 177.267 175.900 0.024 0.000 1.159 79 Y CA -0.091 57.978 58.100 -0.051 0.000 1.261 79 Y CB -0.089 38.273 38.460 -0.163 0.000 1.119 79 Y HN 0.375 nan 8.280 nan 0.000 0.524 80 G N 0.741 109.627 108.800 0.143 0.000 2.316 80 G HA2 -0.154 3.806 3.960 0.001 0.000 0.349 80 G HA3 -0.154 3.806 3.960 0.001 0.000 0.349 80 G C 0.410 175.376 174.900 0.110 0.000 1.274 80 G CA -0.243 44.923 45.100 0.110 0.000 1.018 80 G HN 0.238 nan 8.290 nan 0.000 0.486 81 E N 0.003 120.247 120.200 0.072 0.000 2.268 81 E HA 0.051 4.401 4.350 0.001 0.000 0.195 81 E C 0.880 177.530 176.600 0.084 0.000 0.995 81 E CA 1.414 57.841 56.400 0.044 0.000 0.836 81 E CB -0.208 29.499 29.700 0.011 0.000 0.763 81 E HN 0.795 nan 8.360 nan 0.000 0.491 82 K N -0.175 120.310 120.400 0.141 0.000 2.597 82 K HA 0.452 4.772 4.320 0.001 0.000 0.282 82 K C -1.267 175.504 176.600 0.285 0.000 0.975 82 K CA -1.022 55.362 56.287 0.162 0.000 0.867 82 K CB 1.255 33.787 32.500 0.054 0.000 1.465 82 K HN 0.057 nan 8.250 nan 0.000 0.417 83 F N -1.293 118.701 119.950 0.074 0.000 2.629 83 F HA 0.520 5.048 4.527 0.000 0.000 0.316 83 F C -0.425 175.383 175.800 0.014 0.000 1.081 83 F CA -1.136 56.892 58.000 0.046 0.000 0.954 83 F CB 1.016 40.059 39.000 0.072 0.000 1.337 83 F HN 0.604 nan 8.300 nan 0.000 0.474 84 E N 0.321 120.555 120.200 0.057 0.000 2.408 84 E HA 0.052 4.402 4.350 0.001 0.000 0.259 84 E C -1.030 175.473 176.600 -0.162 0.000 1.110 84 E CA -0.281 56.087 56.400 -0.052 0.000 0.929 84 E CB 0.289 29.994 29.700 0.007 0.000 0.971 84 E HN 0.596 nan 8.360 nan 0.000 0.438 85 D N 2.095 122.397 120.400 -0.164 0.000 2.342 85 D HA -0.026 4.615 4.640 0.001 0.000 0.260 85 D C 0.842 176.983 176.300 -0.265 0.000 1.278 85 D CA 0.217 54.058 54.000 -0.265 0.000 0.910 85 D CB 0.843 41.491 40.800 -0.253 0.000 1.079 85 D HN 0.594 nan 8.370 nan 0.000 0.496 86 E N 2.722 122.799 120.200 -0.205 0.000 2.023 86 E HA -0.234 4.116 4.350 0.001 0.000 0.196 86 E C 0.215 176.697 176.600 -0.197 0.000 1.003 86 E CA 1.281 57.607 56.400 -0.124 0.000 0.809 86 E CB 0.312 29.990 29.700 -0.037 0.000 0.755 86 E HN 0.669 nan 8.360 nan 0.000 0.449 87 N N -3.314 115.184 118.700 -0.338 0.000 3.261 87 N HA 0.115 4.855 4.740 0.001 0.000 0.248 87 N C -1.356 173.825 175.510 -0.549 0.000 1.498 87 N CA -0.656 52.190 53.050 -0.340 0.000 0.884 87 N CB 0.029 38.453 38.487 -0.106 0.000 1.428 87 N HN -0.065 nan 8.380 nan 0.000 0.517 88 F N -0.168 119.804 119.950 0.038 0.000 2.841 88 F HA 0.537 5.064 4.527 0.000 0.000 0.358 88 F C 1.036 176.850 175.800 0.022 0.000 1.261 88 F CA -0.691 57.334 58.000 0.041 0.000 1.233 88 F CB -0.211 38.819 39.000 0.051 0.000 1.008 88 F HN 0.431 nan 8.300 nan 0.000 0.507 89 I N -0.116 120.519 120.570 0.108 0.000 2.208 89 I HA -0.225 3.945 4.170 0.001 0.000 0.245 89 I C 0.842 176.980 176.117 0.035 0.000 1.097 89 I CA 1.340 62.675 61.300 0.058 0.000 1.363 89 I CB -0.109 37.899 38.000 0.014 0.000 1.051 89 I HN 0.005 nan 8.210 nan 0.000 0.413 90 L N 1.300 122.538 121.223 0.025 0.000 2.334 90 L HA 0.319 4.660 4.340 0.001 0.000 0.277 90 L C -0.071 176.783 176.870 -0.028 0.000 1.075 90 L CA -0.632 54.190 54.840 -0.030 0.000 0.804 90 L CB 0.767 42.789 42.059 -0.062 0.000 1.174 90 L HN -0.041 nan 8.230 nan 0.000 0.438 91 K N 0.418 120.784 120.400 -0.057 0.000 2.185 91 K HA 0.395 4.716 4.320 0.001 0.000 0.240 91 K C -0.789 175.738 176.600 -0.121 0.000 0.983 91 K CA -0.940 55.325 56.287 -0.037 0.000 0.873 91 K CB 1.080 33.599 32.500 0.030 0.000 1.118 91 K HN 0.402 nan 8.250 nan 0.000 0.441 92 H N 0.790 119.873 119.070 0.022 0.000 3.118 92 H HA 0.060 4.617 4.556 0.001 0.000 0.266 92 H C 0.917 176.242 175.328 -0.005 0.000 1.465 92 H CA 0.068 56.115 56.048 -0.002 0.000 1.460 92 H CB -0.098 29.643 29.762 -0.034 0.000 1.661 92 H HN 0.615 nan 8.280 nan 0.000 0.516 93 T N -0.575 114.017 114.554 0.063 0.000 3.054 93 T HA 0.318 4.668 4.350 0.001 0.000 0.259 93 T C 1.131 175.865 174.700 0.057 0.000 1.092 93 T CA 0.336 62.465 62.100 0.048 0.000 1.121 93 T CB 0.474 69.352 68.868 0.017 0.000 0.912 93 T HN 0.625 nan 8.240 nan 0.000 0.489 94 G N 1.332 110.171 108.800 0.065 0.000 2.321 94 G HA2 0.472 4.432 3.960 0.001 0.000 0.296 94 G HA3 0.472 4.432 3.960 0.001 0.000 0.296 94 G C -3.317 171.625 174.900 0.070 0.000 1.287 94 G CA -1.041 44.099 45.100 0.067 0.000 0.846 94 G HN 0.020 nan 8.290 nan 0.000 0.508 95 P HA 0.327 nan 4.420 nan 0.000 0.267 95 P C 1.041 178.368 177.300 0.045 0.000 1.200 95 P CA 1.829 64.968 63.100 0.064 0.000 0.772 95 P CB 1.068 32.802 31.700 0.056 0.000 0.855 96 G N 1.794 110.619 108.800 0.042 0.000 2.258 96 G HA2 -0.206 3.754 3.960 0.001 0.000 0.233 96 G HA3 -0.206 3.754 3.960 0.001 0.000 0.233 96 G C 0.270 175.168 174.900 -0.003 0.000 1.006 96 G CA -0.402 44.712 45.100 0.022 0.000 0.620 96 G HN 0.487 nan 8.290 nan 0.000 0.511 97 I N 1.628 122.191 120.570 -0.011 0.000 2.741 97 I HA 0.190 4.360 4.170 0.001 0.000 0.288 97 I C 0.527 176.506 176.117 -0.231 0.000 1.192 97 I CA -0.008 61.240 61.300 -0.087 0.000 1.426 97 I CB 0.731 38.711 38.000 -0.033 0.000 1.367 97 I HN 0.243 nan 8.210 nan 0.000 0.563 98 L N 7.516 128.472 121.223 -0.445 0.000 2.272 98 L HA 0.449 4.789 4.340 0.001 0.000 0.289 98 L C -0.072 176.212 176.870 -0.977 0.000 1.032 98 L CA 0.451 54.822 54.840 -0.782 0.000 0.810 98 L CB 1.334 42.698 42.059 -1.159 0.000 1.205 98 L HN 0.653 nan 8.230 nan 0.000 0.422 99 S N 5.247 120.441 115.700 -0.844 0.000 2.564 99 S HA 0.676 5.146 4.470 0.001 0.000 0.274 99 S C -0.787 173.756 174.600 -0.095 0.000 1.124 99 S CA -0.876 57.014 58.200 -0.517 0.000 0.869 99 S CB 1.146 63.938 63.200 -0.680 0.000 1.105 99 S HN 0.519 nan 8.310 nan 0.000 0.472 100 M N 3.322 123.157 119.600 0.391 0.000 2.188 100 M HA 0.389 4.869 4.480 0.001 0.000 0.354 100 M C 0.578 177.288 176.300 0.683 0.000 1.342 100 M CA -0.299 55.291 55.300 0.482 0.000 1.117 100 M CB 0.261 33.035 32.600 0.289 0.000 1.670 100 M HN 0.818 nan 8.290 nan 0.000 0.466 101 A N 4.856 128.055 122.820 0.631 0.000 2.351 101 A HA 0.578 4.898 4.320 0.001 0.000 0.257 101 A C 0.217 178.035 177.584 0.391 0.000 1.087 101 A CA -0.302 52.069 52.037 0.557 0.000 0.798 101 A CB 0.184 19.398 19.000 0.357 0.000 1.033 101 A HN 0.969 nan 8.150 nan 0.000 0.488 102 N N -1.647 117.257 118.700 0.340 0.000 3.243 102 N HA 0.604 5.344 4.740 0.001 0.000 0.280 102 N C -0.796 174.785 175.510 0.118 0.000 1.545 102 N CA -0.088 53.055 53.050 0.156 0.000 0.854 102 N CB 1.188 39.710 38.487 0.058 0.000 1.612 102 N HN 0.734 nan 8.380 nan 0.000 0.577 103 A N -0.859 121.994 122.820 0.054 0.000 2.855 103 A HA 0.800 5.120 4.320 0.001 0.000 0.301 103 A C 0.704 178.300 177.584 0.021 0.000 1.076 103 A CA 0.170 52.233 52.037 0.043 0.000 1.004 103 A CB -1.302 17.716 19.000 0.029 0.000 1.152 103 A HN 1.689 nan 8.150 nan 0.000 0.531 104 G N 0.064 108.868 108.800 0.006 0.000 2.566 104 G HA2 0.043 4.004 3.960 0.001 0.000 0.599 104 G HA3 0.043 4.004 3.960 0.001 0.000 0.599 104 G C -3.307 171.583 174.900 -0.016 0.000 1.292 104 G CA -0.798 44.297 45.100 -0.009 0.000 0.922 104 G HN 0.187 nan 8.290 nan 0.000 0.514 105 P HA 0.189 nan 4.420 nan 0.000 0.262 105 P C 0.177 177.478 177.300 0.002 0.000 1.182 105 P CA 0.637 63.750 63.100 0.022 0.000 0.761 105 P CB 0.123 31.842 31.700 0.031 0.000 0.795 106 N N 0.640 119.333 118.700 -0.012 0.000 2.725 106 N HA -0.144 4.597 4.740 0.001 0.000 0.251 106 N C 0.076 175.543 175.510 -0.072 0.000 1.031 106 N CA 1.579 54.596 53.050 -0.055 0.000 0.720 106 N CB -1.899 36.577 38.487 -0.019 0.000 0.930 106 N HN 0.583 nan 8.380 nan 0.000 0.543 107 T N -4.415 110.084 114.554 -0.092 0.000 3.288 107 T HA 0.122 4.472 4.350 0.001 0.000 0.293 107 T C 0.337 174.972 174.700 -0.109 0.000 1.008 107 T CA -0.581 61.477 62.100 -0.070 0.000 0.929 107 T CB 0.444 69.297 68.868 -0.025 0.000 1.152 107 T HN 0.066 nan 8.240 nan 0.000 0.517 108 N N 1.592 120.126 118.700 -0.276 0.000 2.356 108 N HA 0.282 5.022 4.740 0.001 0.000 0.252 108 N C 0.807 176.231 175.510 -0.143 0.000 1.241 108 N CA 0.968 53.798 53.050 -0.367 0.000 0.861 108 N CB 1.250 39.116 38.487 -1.035 0.000 1.075 108 N HN 0.591 nan 8.380 nan 0.000 0.461 109 G N 0.111 108.955 108.800 0.073 0.000 2.844 109 G HA2 0.086 4.047 3.960 0.001 0.000 0.204 109 G HA3 0.086 4.047 3.960 0.001 0.000 0.204 109 G C 0.469 175.560 174.900 0.318 0.000 1.815 109 G CA 0.122 45.339 45.100 0.194 0.000 0.739 109 G HN 0.538 nan 8.290 nan 0.000 0.807 110 S N -0.743 115.128 115.700 0.286 0.000 2.733 110 S HA 0.311 4.781 4.470 0.001 0.000 0.247 110 S C 0.479 175.435 174.600 0.593 0.000 1.043 110 S CA -0.187 58.301 58.200 0.479 0.000 1.066 110 S CB 0.331 63.855 63.200 0.541 0.000 1.045 110 S HN 0.389 nan 8.310 nan 0.000 0.586 111 Q N 1.183 121.196 119.800 0.355 0.000 2.293 111 Q HA 0.602 4.942 4.340 0.001 0.000 0.251 111 Q C -0.863 175.366 176.000 0.381 0.000 0.930 111 Q CA -0.351 55.600 55.803 0.247 0.000 0.893 111 Q CB 0.847 29.665 28.738 0.133 0.000 1.215 111 Q HN 0.648 nan 8.270 nan 0.000 0.425 112 F N -0.369 119.753 119.950 0.286 0.000 2.685 112 F HA 0.769 5.297 4.527 0.000 0.000 0.315 112 F C -1.426 174.558 175.800 0.307 0.000 1.126 112 F CA -1.662 56.523 58.000 0.307 0.000 0.950 112 F CB 1.080 40.275 39.000 0.324 0.000 1.360 112 F HN 0.412 nan 8.300 nan 0.000 0.469 113 F N -0.031 120.103 119.950 0.306 0.000 2.588 113 F HA 0.842 5.369 4.527 0.000 0.000 0.310 113 F C -1.699 174.218 175.800 0.195 0.000 1.082 113 F CA -1.960 56.130 58.000 0.151 0.000 0.929 113 F CB 1.427 40.381 39.000 -0.076 0.000 1.254 113 F HN 0.449 nan 8.300 nan 0.000 0.455 114 I N 2.895 123.666 120.570 0.335 0.000 2.330 114 I HA 0.332 4.502 4.170 0.001 0.000 0.289 114 I C -0.507 175.717 176.117 0.179 0.000 1.001 114 I CA -0.614 60.806 61.300 0.201 0.000 1.193 114 I CB 1.041 39.230 38.000 0.315 0.000 1.345 114 I HN 0.677 nan 8.210 nan 0.000 0.461 115 C N 3.839 123.222 119.300 0.139 0.000 2.637 115 C HA 0.180 4.641 4.460 0.001 0.000 0.418 115 C C 1.848 176.905 174.990 0.111 0.000 1.319 115 C CA -0.213 58.896 59.018 0.153 0.000 1.949 115 C CB 0.017 27.857 27.740 0.167 0.000 2.639 115 C HN 0.888 nan 8.230 nan 0.000 0.594 116 T N -1.252 113.370 114.554 0.114 0.000 3.054 116 T HA 0.518 4.868 4.350 0.001 0.000 0.255 116 T C 0.116 174.888 174.700 0.121 0.000 1.035 116 T CA 0.400 62.560 62.100 0.100 0.000 0.941 116 T CB 0.122 69.042 68.868 0.087 0.000 1.026 116 T HN 1.013 nan 8.240 nan 0.000 0.533 117 A N 0.783 123.696 122.820 0.155 0.000 2.602 117 A HA 0.688 5.008 4.320 0.001 0.000 0.290 117 A C -0.925 176.747 177.584 0.147 0.000 1.114 117 A CA -1.131 51.002 52.037 0.161 0.000 0.683 117 A CB 1.216 20.346 19.000 0.215 0.000 1.281 117 A HN 0.249 nan 8.150 nan 0.000 0.416 118 K N 0.748 121.226 120.400 0.129 0.000 2.416 118 K HA 0.296 4.616 4.320 0.001 0.000 0.283 118 K C -0.134 176.484 176.600 0.029 0.000 1.037 118 K CA 0.968 57.313 56.287 0.095 0.000 0.995 118 K CB 0.203 32.763 32.500 0.101 0.000 0.938 118 K HN 0.743 nan 8.250 nan 0.000 0.475 119 T N 0.683 115.138 114.554 -0.165 0.000 3.444 119 T HA 0.123 4.473 4.350 0.001 0.000 0.265 119 T C 0.724 174.947 174.700 -0.796 0.000 1.537 119 T CA -0.724 60.853 62.100 -0.871 0.000 1.530 119 T CB 0.687 69.068 68.868 -0.813 0.000 0.958 119 T HN 0.779 nan 8.240 nan 0.000 0.684 120 E N 0.999 121.031 120.200 -0.279 0.000 2.153 120 E HA -0.156 4.194 4.350 0.001 0.000 0.194 120 E C 1.342 177.934 176.600 -0.013 0.000 0.988 120 E CA 1.548 57.931 56.400 -0.029 0.000 0.811 120 E CB -0.141 29.629 29.700 0.116 0.000 0.746 120 E HN 0.963 nan 8.360 nan 0.000 0.466 121 W N 0.061 121.367 121.300 0.010 0.000 2.538 121 W HA -0.001 4.659 4.660 0.000 0.000 0.254 121 W C 1.067 177.584 176.519 -0.003 0.000 1.249 121 W CA 0.221 57.561 57.345 -0.009 0.000 1.253 121 W CB -0.321 29.115 29.460 -0.041 0.000 1.130 121 W HN -0.036 nan 8.180 nan 0.000 0.618 122 L N 0.921 121.867 121.223 -0.462 0.000 2.567 122 L HA 0.107 4.448 4.340 0.001 0.000 0.225 122 L C 0.334 177.222 176.870 0.030 0.000 1.119 122 L CA -0.107 54.563 54.840 -0.283 0.000 0.871 122 L CB -0.754 40.868 42.059 -0.729 0.000 1.036 122 L HN -0.233 nan 8.230 nan 0.000 0.459 123 D N 1.327 121.791 120.400 0.107 0.000 2.493 123 D HA 0.225 4.865 4.640 0.001 0.000 0.240 123 D C 1.278 177.588 176.300 0.017 0.000 1.142 123 D CA 1.396 55.532 54.000 0.226 0.000 0.872 123 D CB 1.121 42.016 40.800 0.158 0.000 1.173 123 D HN 0.285 nan 8.370 nan 0.000 0.467 124 G N 2.278 110.996 108.800 -0.137 0.000 2.195 124 G HA2 -0.360 3.600 3.960 0.001 0.000 0.246 124 G HA3 -0.360 3.600 3.960 0.001 0.000 0.246 124 G C 1.220 175.391 174.900 -1.215 0.000 0.984 124 G CA 0.533 45.179 45.100 -0.758 0.000 0.633 124 G HN 0.490 nan 8.290 nan 0.000 0.525 125 K N -0.372 119.756 120.400 -0.454 0.000 2.436 125 K HA 0.287 4.607 4.320 0.001 0.000 0.198 125 K C 0.518 177.094 176.600 -0.041 0.000 1.174 125 K CA 0.260 56.396 56.287 -0.252 0.000 0.951 125 K CB 0.390 32.834 32.500 -0.095 0.000 1.040 125 K HN 0.555 nan 8.250 nan 0.000 0.536 126 H N -0.143 119.192 119.070 0.442 0.000 2.589 126 H HA 0.286 4.842 4.556 0.001 0.000 0.351 126 H C -0.984 174.709 175.328 0.608 0.000 1.074 126 H CA -0.909 55.480 56.048 0.568 0.000 1.203 126 H CB 1.983 32.115 29.762 0.616 0.000 1.558 126 H HN -0.287 nan 8.280 nan 0.000 0.522 127 V N 4.467 124.673 119.914 0.486 0.000 2.387 127 V HA -0.010 4.111 4.120 0.001 0.000 0.260 127 V C 0.625 176.881 176.094 0.270 0.000 1.054 127 V CA -0.378 62.069 62.300 0.244 0.000 0.967 127 V CB 0.476 32.306 31.823 0.012 0.000 1.036 127 V HN 0.423 nan 8.190 nan 0.000 0.481 128 V N 7.372 127.357 119.914 0.118 0.000 2.521 128 V HA 0.150 4.270 4.120 0.001 0.000 0.286 128 V C 0.614 176.795 176.094 0.145 0.000 1.034 128 V CA 0.357 62.637 62.300 -0.034 0.000 1.045 128 V CB 0.354 32.044 31.823 -0.222 0.000 0.974 128 V HN 0.939 nan 8.190 nan 0.000 0.480 129 F N 1.988 121.891 119.950 -0.079 0.000 2.915 129 F HA 0.798 5.326 4.527 0.001 0.000 0.347 129 F C 0.480 176.131 175.800 -0.248 0.000 1.104 129 F CA -0.029 57.938 58.000 -0.055 0.000 1.126 129 F CB 0.137 39.080 39.000 -0.095 0.000 1.145 129 F HN 0.563 nan 8.300 nan 0.000 0.541 130 G N 0.508 108.807 108.800 -0.835 0.000 2.548 130 G HA2 0.545 4.505 3.960 0.001 0.000 0.301 130 G HA3 0.545 4.505 3.960 0.001 0.000 0.301 130 G C -2.220 172.186 174.900 -0.824 0.000 1.349 130 G CA -1.054 43.312 45.100 -1.223 0.000 0.792 130 G HN 0.185 nan 8.290 nan 0.000 0.481 131 K N -0.143 119.848 120.400 -0.682 0.000 2.561 131 K HA 0.479 4.799 4.320 0.001 0.000 0.254 131 K C -0.660 175.875 176.600 -0.108 0.000 0.942 131 K CA -0.659 55.492 56.287 -0.228 0.000 0.818 131 K CB 2.741 35.255 32.500 0.024 0.000 1.306 131 K HN 0.410 nan 8.250 nan 0.000 0.435 132 V N 4.621 124.521 119.914 -0.023 0.000 2.644 132 V HA -0.097 4.023 4.120 0.001 0.000 0.305 132 V C 1.199 177.211 176.094 -0.137 0.000 1.053 132 V CA 0.990 63.210 62.300 -0.134 0.000 1.186 132 V CB 1.027 32.779 31.823 -0.119 0.000 0.895 132 V HN 0.829 nan 8.190 nan 0.000 0.490 133 K N 2.866 123.147 120.400 -0.198 0.000 2.218 133 K HA 0.214 4.534 4.320 0.001 0.000 0.214 133 K C 0.282 176.811 176.600 -0.118 0.000 1.033 133 K CA 0.109 56.323 56.287 -0.122 0.000 0.949 133 K CB 0.338 32.773 32.500 -0.108 0.000 0.993 133 K HN 0.752 nan 8.250 nan 0.000 0.464 134 E N -1.186 118.922 120.200 -0.153 0.000 2.191 134 E HA 0.414 4.764 4.350 0.001 0.000 0.274 134 E C -0.594 175.915 176.600 -0.151 0.000 0.948 134 E CA 0.127 56.455 56.400 -0.120 0.000 0.802 134 E CB 1.937 31.580 29.700 -0.095 0.000 1.137 134 E HN 0.480 nan 8.360 nan 0.000 0.397 135 G N 2.200 110.939 108.800 -0.101 0.000 2.140 135 G HA2 -0.271 3.690 3.960 0.001 0.000 0.211 135 G HA3 -0.271 3.690 3.960 0.001 0.000 0.211 135 G C 0.690 175.543 174.900 -0.079 0.000 1.013 135 G CA 0.252 45.300 45.100 -0.086 0.000 0.705 135 G HN 0.476 nan 8.290 nan 0.000 0.508 136 M N 1.826 121.386 119.600 -0.067 0.000 2.279 136 M HA -0.019 4.461 4.480 0.001 0.000 0.264 136 M C 2.429 178.716 176.300 -0.021 0.000 1.062 136 M CA 2.280 57.556 55.300 -0.041 0.000 1.099 136 M CB -0.497 32.087 32.600 -0.028 0.000 1.394 136 M HN 0.587 nan 8.290 nan 0.000 0.426 137 N N 0.203 118.891 118.700 -0.020 0.000 2.244 137 N HA -0.170 4.570 4.740 0.001 0.000 0.183 137 N C 1.440 176.948 175.510 -0.003 0.000 1.016 137 N CA 1.554 54.598 53.050 -0.010 0.000 0.866 137 N CB -0.646 37.836 38.487 -0.009 0.000 0.980 137 N HN 0.332 nan 8.380 nan 0.000 0.430 138 I N 1.298 121.865 120.570 -0.005 0.000 2.286 138 I HA -0.104 4.066 4.170 0.001 0.000 0.245 138 I C 2.494 178.615 176.117 0.006 0.000 1.104 138 I CA 0.395 61.701 61.300 0.011 0.000 1.397 138 I CB -1.170 36.837 38.000 0.012 0.000 1.072 138 I HN -0.054 nan 8.210 nan 0.000 0.417 139 V N 1.065 120.974 119.914 -0.008 0.000 2.332 139 V HA -0.271 3.849 4.120 0.001 0.000 0.248 139 V C 2.453 178.545 176.094 -0.004 0.000 1.055 139 V CA 1.764 64.058 62.300 -0.010 0.000 1.038 139 V CB -0.745 31.084 31.823 0.010 0.000 0.651 139 V HN 0.423 nan 8.190 nan 0.000 0.450 140 E N 0.020 120.219 120.200 -0.001 0.000 2.153 140 E HA -0.164 4.186 4.350 0.001 0.000 0.194 140 E C 2.305 178.894 176.600 -0.019 0.000 0.988 140 E CA 1.202 57.599 56.400 -0.005 0.000 0.811 140 E CB -0.304 29.393 29.700 -0.005 0.000 0.746 140 E HN 0.625 nan 8.360 nan 0.000 0.466 141 A N 0.876 123.693 122.820 -0.004 0.000 1.898 141 A HA -0.175 4.145 4.320 0.001 0.000 0.216 141 A C 2.131 179.744 177.584 0.048 0.000 1.181 141 A CA 1.207 53.243 52.037 -0.001 0.000 0.620 141 A CB -0.402 18.632 19.000 0.058 0.000 0.819 141 A HN 0.126 nan 8.150 nan 0.000 0.442 142 M N -0.952 118.711 119.600 0.105 0.000 2.108 142 M HA -0.206 4.274 4.480 0.001 0.000 0.261 142 M C 2.123 178.500 176.300 0.129 0.000 1.066 142 M CA 1.897 57.301 55.300 0.173 0.000 1.107 142 M CB -0.432 32.142 32.600 -0.045 0.000 1.356 142 M HN 0.536 nan 8.290 nan 0.000 0.406 143 E N 0.349 120.562 120.200 0.023 0.000 2.147 143 E HA -0.234 4.116 4.350 0.001 0.000 0.199 143 E C 1.928 178.510 176.600 -0.030 0.000 1.005 143 E CA 1.248 57.652 56.400 0.007 0.000 0.810 143 E CB 0.017 29.718 29.700 0.002 0.000 0.736 143 E HN 0.437 nan 8.360 nan 0.000 0.460 144 R N -0.803 119.608 120.500 -0.149 0.000 2.285 144 R HA -0.084 4.256 4.340 0.001 0.000 0.213 144 R C 1.159 177.241 176.300 -0.363 0.000 1.068 144 R CA 0.493 56.419 56.100 -0.290 0.000 1.004 144 R CB 0.027 30.073 30.300 -0.423 0.000 0.873 144 R HN 0.178 nan 8.270 nan 0.000 0.467 145 F N -0.690 119.262 119.950 0.004 0.000 2.727 145 F HA 0.233 4.760 4.527 0.001 0.000 0.302 145 F C 1.630 177.441 175.800 0.018 0.000 1.097 145 F CA -0.252 57.754 58.000 0.011 0.000 1.330 145 F CB 0.133 39.138 39.000 0.008 0.000 1.084 145 F HN -0.063 nan 8.300 nan 0.000 0.578 146 G N -0.377 108.506 108.800 0.138 0.000 2.606 146 G HA2 0.570 4.530 3.960 0.001 0.000 0.262 146 G HA3 0.570 4.530 3.960 0.001 0.000 0.262 146 G C -0.520 174.425 174.900 0.075 0.000 1.394 146 G CA 0.032 45.195 45.100 0.104 0.000 1.044 146 G HN 0.201 nan 8.290 nan 0.000 0.553 147 S N -2.687 113.055 115.700 0.069 0.000 2.672 147 S HA 0.430 4.901 4.470 0.001 0.000 0.271 147 S C 0.761 175.398 174.600 0.062 0.000 1.171 147 S CA -0.743 57.490 58.200 0.056 0.000 0.817 147 S CB 1.803 65.035 63.200 0.053 0.000 1.150 147 S HN 0.411 nan 8.310 nan 0.000 0.478 148 R N 1.387 121.916 120.500 0.049 0.000 2.120 148 R HA -0.098 4.242 4.340 0.001 0.000 0.234 148 R C 1.472 177.805 176.300 0.055 0.000 1.123 148 R CA 2.098 58.227 56.100 0.048 0.000 0.975 148 R CB -0.933 29.381 30.300 0.023 0.000 0.866 148 R HN 0.863 nan 8.270 nan 0.000 0.446 149 N N -1.136 117.594 118.700 0.050 0.000 2.412 149 N HA -0.007 4.734 4.740 0.001 0.000 0.184 149 N C 1.113 176.664 175.510 0.067 0.000 1.101 149 N CA 1.280 54.362 53.050 0.052 0.000 0.881 149 N CB 0.314 38.826 38.487 0.041 0.000 0.969 149 N HN 0.260 nan 8.380 nan 0.000 0.459 150 G N -0.533 108.310 108.800 0.072 0.000 2.259 150 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 150 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 150 G C -0.088 174.854 174.900 0.070 0.000 1.001 150 G CA 0.007 45.149 45.100 0.070 0.000 0.627 150 G HN 0.495 nan 8.290 nan 0.000 0.501 151 K N 2.616 123.060 120.400 0.072 0.000 2.489 151 K HA 0.309 4.630 4.320 0.001 0.000 0.278 151 K C 0.685 177.336 176.600 0.085 0.000 1.000 151 K CA 1.096 57.429 56.287 0.076 0.000 1.012 151 K CB 0.135 32.674 32.500 0.065 0.000 0.903 151 K HN 0.559 nan 8.250 nan 0.000 0.485 152 T N 0.041 114.651 114.554 0.093 0.000 2.875 152 T HA 0.192 4.542 4.350 0.001 0.000 0.284 152 T C 1.184 175.947 174.700 0.105 0.000 0.995 152 T CA -0.557 61.611 62.100 0.113 0.000 1.060 152 T CB 1.400 70.335 68.868 0.112 0.000 0.967 152 T HN 0.458 nan 8.240 nan 0.000 0.476 153 S N 1.056 116.843 115.700 0.145 0.000 2.501 153 S HA 0.181 4.652 4.470 0.001 0.000 0.220 153 S C 0.552 175.205 174.600 0.089 0.000 0.997 153 S CA -0.133 58.144 58.200 0.129 0.000 0.919 153 S CB -0.181 63.119 63.200 0.167 0.000 0.778 153 S HN 0.653 nan 8.310 nan 0.000 0.523 154 K N 1.284 121.704 120.400 0.034 0.000 2.443 154 K HA 0.400 4.721 4.320 0.001 0.000 0.251 154 K C -1.149 175.387 176.600 -0.107 0.000 0.972 154 K CA -0.690 55.530 56.287 -0.112 0.000 0.833 154 K CB 1.748 34.023 32.500 -0.375 0.000 1.317 154 K HN 0.015 nan 8.250 nan 0.000 0.441 155 K N 2.543 122.889 120.400 -0.090 0.000 2.336 155 K HA 0.123 4.443 4.320 0.001 0.000 0.290 155 K C -0.325 176.236 176.600 -0.065 0.000 1.067 155 K CA -0.255 56.006 56.287 -0.043 0.000 0.962 155 K CB 0.157 32.642 32.500 -0.026 0.000 1.008 155 K HN 0.341 nan 8.250 nan 0.000 0.467 156 I N 3.757 124.323 120.570 -0.007 0.000 2.315 156 I HA 0.175 4.346 4.170 0.001 0.000 0.291 156 I C 0.469 176.683 176.117 0.162 0.000 1.006 156 I CA -0.166 61.147 61.300 0.021 0.000 1.265 156 I CB 0.993 39.010 38.000 0.028 0.000 1.387 156 I HN 0.536 nan 8.210 nan 0.000 0.475 157 T N 6.910 121.544 114.554 0.134 0.000 2.900 157 T HA 0.619 4.969 4.350 0.001 0.000 0.295 157 T C -0.177 174.616 174.700 0.154 0.000 1.044 157 T CA -0.449 61.737 62.100 0.144 0.000 0.995 157 T CB 1.507 70.415 68.868 0.067 0.000 1.072 157 T HN 0.299 nan 8.240 nan 0.000 0.473 158 I N 3.865 124.497 120.570 0.103 0.000 2.269 158 I HA 0.278 4.449 4.170 0.001 0.000 0.293 158 I C 1.502 177.636 176.117 0.029 0.000 1.106 158 I CA -0.424 60.885 61.300 0.016 0.000 1.248 158 I CB 0.943 38.797 38.000 -0.243 0.000 1.444 158 I HN 0.802 nan 8.210 nan 0.000 0.497 159 A N 4.185 127.046 122.820 0.069 0.000 1.969 159 A HA -0.092 4.229 4.320 0.001 0.000 0.218 159 A C 0.711 178.339 177.584 0.073 0.000 1.169 159 A CA 1.413 53.490 52.037 0.067 0.000 0.635 159 A CB -0.096 18.949 19.000 0.076 0.000 0.810 159 A HN 0.665 nan 8.150 nan 0.000 0.445 160 D N -3.176 117.284 120.400 0.102 0.000 2.654 160 D HA 0.501 5.141 4.640 0.001 0.000 0.231 160 D C -1.211 175.129 176.300 0.067 0.000 1.239 160 D CA 0.188 54.258 54.000 0.115 0.000 0.790 160 D CB 1.728 42.660 40.800 0.221 0.000 1.480 160 D HN 0.507 nan 8.370 nan 0.000 0.442 161 C N 0.559 119.777 119.300 -0.135 0.000 3.311 161 C HA 1.121 5.581 4.460 0.001 0.000 0.325 161 C C 0.210 174.731 174.990 -0.781 0.000 1.352 161 C CA 0.068 58.761 59.018 -0.543 0.000 1.308 161 C CB 1.178 28.873 27.740 -0.075 0.000 1.619 161 C HN 0.882 nan 8.230 nan 0.000 0.469 162 G N 0.203 108.317 108.800 -1.143 0.000 2.356 162 G HA2 0.484 4.444 3.960 0.001 0.000 0.281 162 G HA3 0.484 4.444 3.960 0.001 0.000 0.281 162 G C -2.284 172.508 174.900 -0.181 0.000 1.246 162 G CA -0.374 44.452 45.100 -0.456 0.000 0.889 162 G HN 1.065 nan 8.290 nan 0.000 0.486 163 Q N -0.217 119.649 119.800 0.110 0.000 2.293 163 Q HA 0.665 5.006 4.340 0.001 0.000 0.261 163 Q C 0.494 176.657 176.000 0.272 0.000 0.960 163 Q CA -0.629 55.274 55.803 0.166 0.000 0.882 163 Q CB 1.632 30.416 28.738 0.077 0.000 1.275 163 Q HN 0.437 nan 8.270 nan 0.000 0.445 164 L N 1.856 123.232 121.223 0.254 0.000 2.145 164 L HA 0.238 4.579 4.340 0.001 0.000 0.201 164 L C 0.948 177.866 176.870 0.081 0.000 1.075 164 L CA 0.609 55.540 54.840 0.152 0.000 0.773 164 L CB 0.225 42.353 42.059 0.116 0.000 0.936 164 L HN 0.703 nan 8.230 nan 0.000 0.451 165 E N 0.000 120.245 120.200 0.075 0.000 2.725 165 E HA 0.000 4.350 4.350 0.001 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.719 29.700 0.032 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440