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 1m9d_1_A 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 V N 1.124 121.057 119.914 0.031 0.000 2.287 2 V HA -0.197 3.923 4.120 0.000 0.000 0.248 2 V C 0.895 177.016 176.094 0.046 0.000 1.053 2 V CA 1.784 64.106 62.300 0.036 0.000 1.027 2 V CB -0.430 31.416 31.823 0.038 0.000 0.646 2 V HN 0.759 nan 8.190 nan 0.000 0.447 3 N N 1.048 119.780 118.700 0.054 0.000 2.408 3 N HA 0.297 5.037 4.740 0.000 0.000 0.257 3 N C -2.568 172.961 175.510 0.031 0.000 1.064 3 N CA -1.605 51.478 53.050 0.055 0.000 0.952 3 N CB 0.929 39.468 38.487 0.087 0.000 1.093 3 N HN 0.288 nan 8.380 nan 0.000 0.490 4 P HA 0.216 nan 4.420 nan 0.000 0.274 4 P C -0.528 176.787 177.300 0.024 0.000 1.256 4 P CA -0.278 62.841 63.100 0.031 0.000 0.795 4 P CB 0.711 32.436 31.700 0.042 0.000 1.038 5 T N 0.311 114.894 114.554 0.048 0.000 2.809 5 T HA 0.483 4.833 4.350 0.000 0.000 0.284 5 T C -0.175 174.596 174.700 0.119 0.000 0.992 5 T CA -0.431 61.708 62.100 0.066 0.000 0.957 5 T CB 0.720 69.620 68.868 0.054 0.000 0.942 5 T HN 0.332 nan 8.240 nan 0.000 0.439 6 V N 1.356 121.363 119.914 0.156 0.000 2.960 6 V HA 0.979 5.099 4.120 0.000 0.000 0.315 6 V C -0.893 175.346 176.094 0.241 0.000 1.087 6 V CA -1.440 60.968 62.300 0.179 0.000 0.982 6 V CB 1.546 33.456 31.823 0.146 0.000 1.039 6 V HN 0.796 nan 8.190 nan 0.000 0.437 7 F N 0.713 120.750 119.950 0.144 0.000 2.577 7 F HA 0.929 5.456 4.527 0.000 0.000 0.318 7 F C -1.669 174.350 175.800 0.366 0.000 1.065 7 F CA -1.305 56.773 58.000 0.130 0.000 0.929 7 F CB 1.933 40.983 39.000 0.083 0.000 1.237 7 F HN 0.406 nan 8.300 nan 0.000 0.468 8 F N 1.716 121.824 119.950 0.263 0.000 2.507 8 F HA 0.343 4.870 4.527 0.000 0.000 0.328 8 F C -0.598 175.383 175.800 0.302 0.000 1.136 8 F CA -1.571 56.553 58.000 0.207 0.000 0.930 8 F CB 1.580 40.770 39.000 0.316 0.000 1.166 8 F HN 0.479 nan 8.300 nan 0.000 0.436 9 D N 4.154 124.845 120.400 0.484 0.000 2.339 9 D HA 0.304 4.944 4.640 0.000 0.000 0.241 9 D C -0.051 176.378 176.300 0.216 0.000 1.183 9 D CA 0.012 54.198 54.000 0.310 0.000 0.859 9 D CB 1.457 42.424 40.800 0.278 0.000 1.067 9 D HN 0.159 nan 8.370 nan 0.000 0.484 10 I N 1.932 122.609 120.570 0.178 0.000 2.396 10 I HA 0.416 4.586 4.170 0.000 0.000 0.292 10 I C 0.445 176.598 176.117 0.059 0.000 0.999 10 I CA -0.349 61.026 61.300 0.126 0.000 1.310 10 I CB 1.514 39.574 38.000 0.101 0.000 1.404 10 I HN 0.310 nan 8.210 nan 0.000 0.496 11 A N 5.615 128.452 122.820 0.030 0.000 2.413 11 A HA 0.881 5.201 4.320 0.000 0.000 0.307 11 A C -1.262 176.275 177.584 -0.079 0.000 1.087 11 A CA -0.590 51.440 52.037 -0.012 0.000 0.750 11 A CB 1.601 20.604 19.000 0.005 0.000 1.296 11 A HN 0.377 nan 8.150 nan 0.000 0.423 12 V N 2.321 122.159 119.914 -0.126 0.000 2.376 12 V HA 0.329 4.449 4.120 0.000 0.000 0.287 12 V C -0.648 175.359 176.094 -0.145 0.000 1.015 12 V CA -0.409 61.743 62.300 -0.245 0.000 0.834 12 V CB 1.021 32.602 31.823 -0.402 0.000 1.001 12 V HN 0.984 nan 8.190 nan 0.000 0.428 13 D N 4.640 124.968 120.400 -0.120 0.000 2.692 13 D HA -0.214 4.426 4.640 0.000 0.000 0.233 13 D C 1.440 177.718 176.300 -0.036 0.000 1.172 13 D CA 1.762 55.727 54.000 -0.058 0.000 0.636 13 D CB -0.923 39.852 40.800 -0.040 0.000 1.028 13 D HN 1.357 nan 8.370 nan 0.000 0.419 14 G N -0.859 107.921 108.800 -0.033 0.000 2.212 14 G HA2 -0.350 3.610 3.960 0.000 0.000 0.266 14 G HA3 -0.350 3.610 3.960 0.000 0.000 0.266 14 G C 0.096 174.990 174.900 -0.011 0.000 0.978 14 G CA 0.517 45.607 45.100 -0.016 0.000 0.632 14 G HN 0.418 nan 8.290 nan 0.000 0.537 15 E N 1.485 121.675 120.200 -0.018 0.000 2.227 15 E HA 0.420 4.770 4.350 0.000 0.000 0.282 15 E C -2.378 174.219 176.600 -0.004 0.000 1.015 15 E CA -2.211 54.185 56.400 -0.006 0.000 0.823 15 E CB 1.126 30.825 29.700 -0.001 0.000 1.081 15 E HN 0.142 nan 8.360 nan 0.000 0.396 16 P HA -0.047 nan 4.420 nan 0.000 0.264 16 P C 0.357 177.668 177.300 0.018 0.000 1.193 16 P CA 0.010 63.121 63.100 0.019 0.000 0.763 16 P CB 0.552 32.267 31.700 0.024 0.000 0.810 17 L N 3.274 124.509 121.223 0.020 0.000 2.269 17 L HA 0.517 4.857 4.340 0.000 0.000 0.200 17 L C 0.953 177.843 176.870 0.034 0.000 1.069 17 L CA 1.866 56.723 54.840 0.027 0.000 0.804 17 L CB -0.557 41.512 42.059 0.017 0.000 0.987 17 L HN 0.638 nan 8.230 nan 0.000 0.468 18 G N -0.963 107.863 108.800 0.042 0.000 2.327 18 G HA2 0.206 4.166 3.960 0.000 0.000 0.291 18 G HA3 0.206 4.166 3.960 0.000 0.000 0.291 18 G C -1.533 173.406 174.900 0.065 0.000 1.290 18 G CA -0.721 44.403 45.100 0.040 0.000 0.857 18 G HN 0.157 nan 8.290 nan 0.000 0.520 19 R N -0.678 119.850 120.500 0.047 0.000 2.407 19 R HA 0.722 5.062 4.340 0.000 0.000 0.303 19 R C -1.051 175.256 176.300 0.012 0.000 0.981 19 R CA -0.486 55.658 56.100 0.072 0.000 0.905 19 R CB 1.701 32.022 30.300 0.034 0.000 1.099 19 R HN 0.434 nan 8.270 nan 0.000 0.459 20 V N 3.562 123.481 119.914 0.009 0.000 2.531 20 V HA 0.370 4.490 4.120 0.000 0.000 0.301 20 V C -0.530 175.319 176.094 -0.407 0.000 1.034 20 V CA -0.724 61.431 62.300 -0.240 0.000 0.865 20 V CB 1.763 33.400 31.823 -0.310 0.000 0.995 20 V HN 0.993 nan 8.190 nan 0.000 0.424 21 S N 3.970 119.390 115.700 -0.467 0.000 2.621 21 S HA 0.913 5.383 4.470 0.000 0.000 0.302 21 S C -1.112 173.108 174.600 -0.633 0.000 1.093 21 S CA -0.587 57.391 58.200 -0.369 0.000 1.017 21 S CB 1.757 64.889 63.200 -0.113 0.000 1.077 21 S HN 0.365 nan 8.310 nan 0.000 0.517 22 F N -0.101 119.759 119.950 -0.150 0.000 2.581 22 F HA 0.477 5.004 4.527 0.000 0.000 0.311 22 F C 0.028 175.694 175.800 -0.223 0.000 1.113 22 F CA -0.826 57.031 58.000 -0.239 0.000 0.935 22 F CB 1.903 40.684 39.000 -0.366 0.000 1.232 22 F HN 0.758 nan 8.300 nan 0.000 0.445 23 E N 3.639 123.780 120.200 -0.099 0.000 2.259 23 E HA 0.483 4.833 4.350 0.000 0.000 0.281 23 E C -1.408 174.897 176.600 -0.492 0.000 1.027 23 E CA -0.393 55.879 56.400 -0.213 0.000 0.838 23 E CB 0.810 30.397 29.700 -0.189 0.000 1.066 23 E HN 0.598 nan 8.360 nan 0.000 0.401 24 L N 4.916 125.924 121.223 -0.359 0.000 2.295 24 L HA 0.321 4.661 4.340 0.000 0.000 0.285 24 L C -0.464 176.221 176.870 -0.308 0.000 1.035 24 L CA -0.924 53.687 54.840 -0.381 0.000 0.806 24 L CB 0.794 42.802 42.059 -0.085 0.000 1.214 24 L HN 0.667 nan 8.230 nan 0.000 0.426 25 F N 1.888 121.853 119.950 0.024 0.000 2.733 25 F HA 0.214 4.741 4.527 0.000 0.000 0.344 25 F C 1.507 177.330 175.800 0.038 0.000 1.179 25 F CA -0.504 57.507 58.000 0.019 0.000 1.316 25 F CB -0.483 38.515 39.000 -0.004 0.000 1.577 25 F HN 0.595 nan 8.300 nan 0.000 0.591 26 A N 0.349 123.267 122.820 0.163 0.000 2.076 26 A HA -0.223 4.097 4.320 0.000 0.000 0.220 26 A C 2.027 179.671 177.584 0.099 0.000 1.160 26 A CA 1.791 53.894 52.037 0.110 0.000 0.653 26 A CB -0.550 18.493 19.000 0.072 0.000 0.801 26 A HN 0.532 nan 8.150 nan 0.000 0.455 27 D N -1.007 119.465 120.400 0.120 0.000 2.347 27 D HA -0.073 4.567 4.640 0.000 0.000 0.215 27 D C 1.344 177.679 176.300 0.059 0.000 0.976 27 D CA 0.900 54.947 54.000 0.078 0.000 0.884 27 D CB 0.007 40.849 40.800 0.069 0.000 0.915 27 D HN 0.335 nan 8.370 nan 0.000 0.526 28 K N -0.065 120.386 120.400 0.086 0.000 2.403 28 K HA 0.172 4.492 4.320 0.000 0.000 0.199 28 K C 0.602 177.238 176.600 0.060 0.000 1.199 28 K CA 0.542 56.859 56.287 0.050 0.000 0.924 28 K CB 1.656 34.170 32.500 0.024 0.000 1.137 28 K HN 0.207 nan 8.250 nan 0.000 0.510 29 V N 0.556 120.531 119.914 0.101 0.000 2.462 29 V HA 0.265 4.385 4.120 0.000 0.000 0.257 29 V C -2.182 173.958 176.094 0.077 0.000 0.944 29 V CA -1.450 60.900 62.300 0.082 0.000 0.903 29 V CB 1.287 33.180 31.823 0.117 0.000 1.128 29 V HN -0.159 nan 8.190 nan 0.000 0.486 30 P HA -0.211 nan 4.420 nan 0.000 0.216 30 P C 1.499 178.812 177.300 0.022 0.000 1.153 30 P CA 1.658 64.780 63.100 0.036 0.000 0.858 30 P CB 0.615 32.324 31.700 0.016 0.000 0.789 31 K N -0.584 119.808 120.400 -0.012 0.000 2.057 31 K HA -0.077 4.243 4.320 0.000 0.000 0.206 31 K C 2.072 178.664 176.600 -0.014 0.000 1.050 31 K CA 1.832 58.084 56.287 -0.059 0.000 0.935 31 K CB -0.417 31.955 32.500 -0.215 0.000 0.715 31 K HN 0.030 nan 8.250 nan 0.000 0.439 32 T N 0.723 115.303 114.554 0.043 0.000 2.737 32 T HA -0.105 4.245 4.350 0.000 0.000 0.265 32 T C 1.892 176.517 174.700 -0.126 0.000 1.038 32 T CA 1.232 63.356 62.100 0.040 0.000 1.144 32 T CB -0.345 68.533 68.868 0.017 0.000 0.866 32 T HN 0.373 nan 8.240 nan 0.000 0.434 33 A N 1.680 124.490 122.820 -0.017 0.000 1.917 33 A HA -0.187 4.133 4.320 0.000 0.000 0.219 33 A C 2.212 179.835 177.584 0.065 0.000 1.182 33 A CA 2.166 54.239 52.037 0.060 0.000 0.633 33 A CB -0.636 18.427 19.000 0.106 0.000 0.819 33 A HN 0.523 nan 8.150 nan 0.000 0.448 34 E N 0.233 120.456 120.200 0.038 0.000 2.208 34 E HA -0.152 4.198 4.350 0.000 0.000 0.193 34 E C 1.711 178.286 176.600 -0.040 0.000 0.988 34 E CA 1.365 57.774 56.400 0.016 0.000 0.828 34 E CB -0.406 29.312 29.700 0.030 0.000 0.763 34 E HN 0.621 nan 8.360 nan 0.000 0.478 35 N N -0.576 118.095 118.700 -0.048 0.000 2.058 35 N HA -0.181 4.559 4.740 0.000 0.000 0.191 35 N C 1.531 177.023 175.510 -0.029 0.000 1.037 35 N CA 1.591 54.559 53.050 -0.136 0.000 0.848 35 N CB -0.479 37.953 38.487 -0.092 0.000 1.021 35 N HN 0.284 nan 8.380 nan 0.000 0.422 36 F N 1.281 121.175 119.950 -0.093 0.000 2.186 36 F HA 0.033 4.560 4.527 0.000 0.000 0.299 36 F C 2.550 178.360 175.800 0.016 0.000 1.090 36 F CA 1.054 59.076 58.000 0.037 0.000 1.307 36 F CB -0.264 38.770 39.000 0.058 0.000 1.019 36 F HN 0.004 nan 8.300 nan 0.000 0.489 37 R N 0.564 121.167 120.500 0.172 0.000 2.080 37 R HA -0.215 4.125 4.340 0.000 0.000 0.236 37 R C 2.346 178.581 176.300 -0.109 0.000 1.137 37 R CA 1.667 57.797 56.100 0.050 0.000 0.943 37 R CB -0.854 29.476 30.300 0.049 0.000 0.846 37 R HN 0.374 nan 8.270 nan 0.000 0.431 38 A N 1.086 123.810 122.820 -0.160 0.000 1.933 38 A HA -0.125 4.195 4.320 0.000 0.000 0.218 38 A C 2.287 179.633 177.584 -0.396 0.000 1.175 38 A CA 1.264 53.145 52.037 -0.261 0.000 0.628 38 A CB -0.515 18.321 19.000 -0.274 0.000 0.814 38 A HN 0.372 nan 8.150 nan 0.000 0.444 39 L N -0.491 120.444 121.223 -0.479 0.000 2.141 39 L HA -0.135 4.205 4.340 0.000 0.000 0.209 39 L C 2.711 179.148 176.870 -0.722 0.000 1.094 39 L CA 1.338 55.712 54.840 -0.776 0.000 0.763 39 L CB -0.334 41.033 42.059 -1.154 0.000 0.908 39 L HN 0.311 nan 8.230 nan 0.000 0.437 40 S N -0.888 114.550 115.700 -0.436 0.000 2.406 40 S HA -0.129 4.341 4.470 0.000 0.000 0.228 40 S C 2.043 176.511 174.600 -0.219 0.000 1.020 40 S CA 1.620 59.699 58.200 -0.201 0.000 0.965 40 S CB -0.233 62.891 63.200 -0.127 0.000 0.798 40 S HN 0.630 nan 8.310 nan 0.000 0.488 41 T N -1.213 113.205 114.554 -0.227 0.000 3.067 41 T HA 0.277 4.627 4.350 0.000 0.000 0.261 41 T C 1.588 176.157 174.700 -0.219 0.000 1.110 41 T CA 0.929 62.917 62.100 -0.186 0.000 1.113 41 T CB -0.358 68.423 68.868 -0.145 0.000 0.917 41 T HN 0.532 nan 8.240 nan 0.000 0.499 42 G N 2.420 111.030 108.800 -0.317 0.000 2.179 42 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 42 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 42 G C 0.640 175.334 174.900 -0.344 0.000 1.010 42 G CA 0.661 45.546 45.100 -0.358 0.000 0.736 42 G HN 0.815 nan 8.290 nan 0.000 0.513 43 E N -0.239 119.766 120.200 -0.325 0.000 2.268 43 E HA -0.062 4.288 4.350 0.000 0.000 0.195 43 E C 1.787 178.206 176.600 -0.302 0.000 0.995 43 E CA 0.921 57.165 56.400 -0.261 0.000 0.836 43 E CB -0.134 29.448 29.700 -0.196 0.000 0.763 43 E HN 0.364 nan 8.360 nan 0.000 0.491 44 K N 0.159 120.272 120.400 -0.478 0.000 2.459 44 K HA 0.070 4.390 4.320 0.000 0.000 0.193 44 K C 1.274 177.602 176.600 -0.452 0.000 1.030 44 K CA 0.812 56.786 56.287 -0.521 0.000 1.026 44 K CB 0.706 32.725 32.500 -0.802 0.000 0.809 44 K HN 0.426 nan 8.250 nan 0.000 0.504 45 G N 1.433 110.000 108.800 -0.388 0.000 2.179 45 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 45 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 45 G C -0.026 174.821 174.900 -0.088 0.000 0.990 45 G CA 0.113 45.113 45.100 -0.166 0.000 0.646 45 G HN 0.329 nan 8.290 nan 0.000 0.517 46 F N -1.821 118.000 119.950 -0.215 0.000 2.686 46 F HA 0.887 5.414 4.527 0.000 0.000 0.311 46 F C 0.401 175.829 175.800 -0.619 0.000 1.128 46 F CA -0.666 57.143 58.000 -0.319 0.000 0.946 46 F CB 1.130 40.034 39.000 -0.159 0.000 1.336 46 F HN 1.272 nan 8.300 nan 0.000 0.457 47 G N 0.059 108.341 108.800 -0.863 0.000 2.350 47 G HA2 0.108 4.068 3.960 0.000 0.000 0.276 47 G HA3 0.108 4.068 3.960 0.000 0.000 0.276 47 G C -1.088 173.246 174.900 -0.944 0.000 1.313 47 G CA -0.344 44.013 45.100 -1.240 0.000 0.903 47 G HN 0.683 nan 8.290 nan 0.000 0.490 48 Y N 0.757 120.764 120.300 -0.489 0.000 2.352 48 Y HA 0.124 4.674 4.550 -0.000 0.000 0.292 48 Y C 2.023 177.777 175.900 -0.243 0.000 1.136 48 Y CA 1.011 58.933 58.100 -0.297 0.000 1.227 48 Y CB -0.192 38.048 38.460 -0.365 0.000 0.991 48 Y HN 0.443 nan 8.280 nan 0.000 0.545 49 K N 0.417 120.753 120.400 -0.107 0.000 2.491 49 K HA 0.120 4.440 4.320 0.000 0.000 0.279 49 K C 1.267 177.854 176.600 -0.022 0.000 1.026 49 K CA 1.077 57.318 56.287 -0.077 0.000 1.070 49 K CB -0.230 32.218 32.500 -0.087 0.000 0.887 49 K HN 0.539 nan 8.250 nan 0.000 0.481 50 G N 2.334 111.129 108.800 -0.008 0.000 2.205 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 50 G C 0.116 175.045 174.900 0.049 0.000 0.980 50 G CA 0.556 45.666 45.100 0.017 0.000 0.632 50 G HN 0.863 nan 8.290 nan 0.000 0.533 51 S N -0.528 115.228 115.700 0.093 0.000 2.634 51 S HA 0.663 5.133 4.470 0.000 0.000 0.261 51 S C 0.786 175.442 174.600 0.094 0.000 1.271 51 S CA 0.025 58.328 58.200 0.171 0.000 0.985 51 S CB 1.643 64.994 63.200 0.252 0.000 0.968 51 S HN 1.836 nan 8.310 nan 0.000 0.568 52 C N -0.561 118.813 119.300 0.124 0.000 2.667 52 C HA 0.839 5.299 4.460 0.000 0.000 0.323 52 C C -0.770 174.266 174.990 0.076 0.000 1.214 52 C CA -1.271 57.826 59.018 0.132 0.000 1.721 52 C CB -0.234 27.587 27.740 0.137 0.000 2.275 52 C HN 0.691 nan 8.230 nan 0.000 0.491 53 F N 3.043 123.037 119.950 0.074 0.000 2.375 53 F HA 0.339 4.866 4.527 0.000 0.000 0.362 53 F C 1.878 177.692 175.800 0.023 0.000 1.129 53 F CA -0.218 57.797 58.000 0.025 0.000 1.154 53 F CB 0.354 39.362 39.000 0.014 0.000 1.205 53 F HN 0.814 nan 8.300 nan 0.000 0.513 54 H N 2.197 121.319 119.070 0.087 0.000 2.563 54 H HA 0.226 4.782 4.556 0.000 0.000 0.264 54 H C 0.266 175.643 175.328 0.082 0.000 0.957 54 H CA 0.034 56.128 56.048 0.077 0.000 1.173 54 H CB 0.464 30.250 29.762 0.039 0.000 1.420 54 H HN 0.475 nan 8.280 nan 0.000 0.551 55 R N 0.961 121.204 120.500 -0.428 0.000 2.515 55 R HA 0.514 4.854 4.340 0.000 0.000 0.291 55 R C -1.830 174.418 176.300 -0.086 0.000 1.046 55 R CA -0.480 55.488 56.100 -0.220 0.000 0.914 55 R CB 1.354 31.459 30.300 -0.325 0.000 1.191 55 R HN 0.130 nan 8.270 nan 0.000 0.435 56 I N 6.506 127.081 120.570 0.009 0.000 2.512 56 I HA 0.374 4.544 4.170 0.000 0.000 0.287 56 I C -0.583 175.572 176.117 0.062 0.000 1.069 56 I CA -0.757 60.568 61.300 0.041 0.000 1.056 56 I CB 2.313 40.359 38.000 0.076 0.000 1.229 56 I HN 0.515 nan 8.210 nan 0.000 0.429 57 I N 7.684 128.301 120.570 0.077 0.000 2.390 57 I HA 0.330 4.500 4.170 0.000 0.000 0.283 57 I C -2.369 173.836 176.117 0.148 0.000 1.016 57 I CA -1.996 59.388 61.300 0.140 0.000 1.151 57 I CB 1.600 39.756 38.000 0.260 0.000 1.293 57 I HN 0.168 nan 8.210 nan 0.000 0.458 58 P HA 0.043 nan 4.420 nan 0.000 0.265 58 P C 1.008 178.383 177.300 0.125 0.000 1.187 58 P CA 0.702 63.855 63.100 0.089 0.000 0.766 58 P CB 0.660 32.390 31.700 0.050 0.000 0.820 59 G N 1.084 109.957 108.800 0.122 0.000 2.184 59 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 59 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 59 G C 0.305 175.365 174.900 0.267 0.000 0.975 59 G CA 0.419 45.612 45.100 0.154 0.000 0.642 59 G HN 0.526 nan 8.290 nan 0.000 0.536 60 F N 0.431 120.433 119.950 0.087 0.000 2.199 60 F HA 0.735 5.262 4.527 -0.000 0.000 0.244 60 F C 0.508 176.363 175.800 0.091 0.000 1.027 60 F CA 1.419 59.483 58.000 0.107 0.000 1.207 60 F CB 0.189 39.248 39.000 0.098 0.000 1.500 60 F HN 0.509 nan 8.300 nan 0.000 0.622 61 M N -0.318 119.113 119.600 -0.282 0.000 2.895 61 M HA 0.486 4.966 4.480 0.000 0.000 0.271 61 M C -1.974 174.256 176.300 -0.117 0.000 1.174 61 M CA -1.125 54.010 55.300 -0.275 0.000 0.816 61 M CB 1.648 33.916 32.600 -0.554 0.000 1.647 61 M HN -0.027 nan 8.290 nan 0.000 0.506 62 C N 1.380 120.698 119.300 0.030 0.000 2.322 62 C HA 0.821 5.281 4.460 0.000 0.000 0.324 62 C C -0.613 174.534 174.990 0.261 0.000 1.284 62 C CA -0.297 58.795 59.018 0.123 0.000 1.606 62 C CB 0.989 28.759 27.740 0.050 0.000 2.251 62 C HN 0.856 nan 8.230 nan 0.000 0.502 63 Q N 1.881 121.773 119.800 0.155 0.000 2.340 63 Q HA 0.682 5.022 4.340 0.000 0.000 0.268 63 Q C -0.182 175.607 176.000 -0.351 0.000 1.031 63 Q CA -0.097 55.654 55.803 -0.088 0.000 0.804 63 Q CB 1.888 30.506 28.738 -0.201 0.000 1.286 63 Q HN 0.985 nan 8.270 nan 0.000 0.448 64 G N 0.168 108.447 108.800 -0.868 0.000 2.947 64 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 64 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 64 G C 0.168 174.542 174.900 -0.877 0.000 1.243 64 G CA -0.191 44.312 45.100 -0.995 0.000 0.802 64 G HN 1.163 nan 8.290 nan 0.000 0.560 65 G N -0.604 107.920 108.800 -0.460 0.000 2.159 65 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 65 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 65 G C 0.192 175.242 174.900 0.251 0.000 0.977 65 G CA 0.841 46.047 45.100 0.176 0.000 0.652 65 G HN 1.013 nan 8.290 nan 0.000 0.531 66 D N 0.687 121.094 120.400 0.012 0.000 2.483 66 D HA 0.431 5.071 4.640 0.000 0.000 0.220 66 D C 1.371 177.555 176.300 -0.194 0.000 1.173 66 D CA -0.952 52.933 54.000 -0.192 0.000 0.964 66 D CB -0.809 39.788 40.800 -0.340 0.000 1.046 66 D HN 0.391 nan 8.370 nan 0.000 0.517 67 F N 0.837 120.733 119.950 -0.089 0.000 2.765 67 F HA 0.175 4.702 4.527 0.000 0.000 0.302 67 F C 1.638 177.260 175.800 -0.296 0.000 1.111 67 F CA 0.236 58.181 58.000 -0.091 0.000 1.359 67 F CB -0.284 38.757 39.000 0.069 0.000 1.097 67 F HN 0.175 nan 8.300 nan 0.000 0.577 68 T N -2.378 111.809 114.554 -0.613 0.000 3.038 68 T HA 0.258 4.608 4.350 0.000 0.000 0.244 68 T C 1.634 176.015 174.700 -0.533 0.000 1.016 68 T CA 0.029 61.858 62.100 -0.451 0.000 1.098 68 T CB -0.084 68.516 68.868 -0.446 0.000 0.954 68 T HN 0.342 nan 8.240 nan 0.000 0.469 69 R N -0.241 119.895 120.500 -0.606 0.000 2.509 69 R HA 0.257 4.597 4.340 0.000 0.000 0.297 69 R C -0.113 176.011 176.300 -0.293 0.000 0.951 69 R CA -0.162 55.701 56.100 -0.394 0.000 1.103 69 R CB 0.259 30.418 30.300 -0.234 0.000 1.283 69 R HN 0.398 nan 8.270 nan 0.000 0.534 70 H N 0.351 119.347 119.070 -0.124 0.000 3.010 70 H HA -0.154 4.402 4.556 -0.000 0.000 0.272 70 H C -0.188 175.030 175.328 -0.183 0.000 1.151 70 H CA 1.443 57.424 56.048 -0.112 0.000 1.159 70 H CB -1.673 28.070 29.762 -0.032 0.000 1.295 70 H HN 0.519 nan 8.280 nan 0.000 0.344 71 N N -2.139 116.386 118.700 -0.293 0.000 1.986 71 N HA 0.275 5.015 4.740 0.000 0.000 0.227 71 N C 1.380 176.597 175.510 -0.489 0.000 1.387 71 N CA 0.771 53.653 53.050 -0.282 0.000 0.810 71 N CB 0.764 39.201 38.487 -0.084 0.000 1.140 71 N HN 0.354 nan 8.380 nan 0.000 0.504 72 G N -0.174 108.183 108.800 -0.739 0.000 2.201 72 G HA2 -0.313 3.647 3.960 0.000 0.000 0.212 72 G HA3 -0.313 3.647 3.960 0.000 0.000 0.212 72 G C 0.951 175.739 174.900 -0.186 0.000 0.994 72 G CA 0.651 45.504 45.100 -0.412 0.000 0.644 72 G HN 0.667 nan 8.290 nan 0.000 0.508 73 T N -1.419 113.020 114.554 -0.192 0.000 3.037 73 T HA 0.533 4.883 4.350 0.000 0.000 0.251 73 T C 1.577 176.187 174.700 -0.150 0.000 1.079 73 T CA 1.438 63.464 62.100 -0.124 0.000 1.067 73 T CB 0.746 69.556 68.868 -0.097 0.000 0.948 73 T HN 1.248 nan 8.240 nan 0.000 0.496 74 G N 0.126 108.795 108.800 -0.219 0.000 2.782 74 G HA2 0.627 4.587 3.960 0.000 0.000 0.201 74 G HA3 0.627 4.587 3.960 0.000 0.000 0.201 74 G C 0.246 174.976 174.900 -0.283 0.000 1.374 74 G CA -0.438 44.507 45.100 -0.258 0.000 1.039 74 G HN 1.144 nan 8.290 nan 0.000 0.576 75 G N -1.344 107.194 108.800 -0.437 0.000 2.587 75 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 75 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 75 G C -0.694 173.961 174.900 -0.408 0.000 1.236 75 G CA 0.072 44.851 45.100 -0.535 0.000 0.820 75 G HN 1.389 nan 8.290 nan 0.000 0.645 76 K N -1.099 119.080 120.400 -0.369 0.000 2.557 76 K HA 0.774 5.094 4.320 0.000 0.000 0.261 76 K C 0.048 176.734 176.600 0.144 0.000 0.932 76 K CA -0.210 56.008 56.287 -0.115 0.000 0.829 76 K CB 1.624 33.984 32.500 -0.234 0.000 1.358 76 K HN 1.619 nan 8.250 nan 0.000 0.430 77 S N 1.805 117.620 115.700 0.192 0.000 2.707 77 S HA 0.305 4.775 4.470 0.000 0.000 0.276 77 S C 1.412 176.077 174.600 0.108 0.000 1.179 77 S CA -0.735 57.607 58.200 0.238 0.000 0.992 77 S CB 0.305 63.767 63.200 0.438 0.000 1.030 77 S HN 0.819 nan 8.310 nan 0.000 0.554 78 I N -2.074 118.386 120.570 -0.183 0.000 3.291 78 I HA 0.080 4.250 4.170 0.000 0.000 0.279 78 I C 0.702 176.580 176.117 -0.398 0.000 1.294 78 I CA 0.584 61.717 61.300 -0.280 0.000 1.428 78 I CB -0.607 37.060 38.000 -0.556 0.000 1.070 78 I HN 0.571 nan 8.210 nan 0.000 0.478 79 Y N 2.378 122.685 120.300 0.011 0.000 2.529 79 Y HA 0.357 4.907 4.550 -0.000 0.000 0.290 79 Y C 2.056 177.977 175.900 0.035 0.000 1.177 79 Y CA 0.239 58.330 58.100 -0.014 0.000 1.305 79 Y CB -0.258 38.147 38.460 -0.092 0.000 1.047 79 Y HN 0.418 nan 8.280 nan 0.000 0.522 80 G N -0.800 108.076 108.800 0.127 0.000 2.157 80 G HA2 -0.185 3.775 3.960 0.000 0.000 0.239 80 G HA3 -0.185 3.775 3.960 0.000 0.000 0.239 80 G C -0.157 174.790 174.900 0.078 0.000 0.982 80 G CA 0.286 45.435 45.100 0.081 0.000 0.650 80 G HN 0.211 nan 8.290 nan 0.000 0.527 81 E N -1.377 118.900 120.200 0.127 0.000 2.357 81 E HA 0.184 4.534 4.350 0.000 0.000 0.275 81 E C -0.399 176.315 176.600 0.190 0.000 1.208 81 E CA -0.855 55.609 56.400 0.107 0.000 0.929 81 E CB -0.102 29.634 29.700 0.060 0.000 1.283 81 E HN 0.115 nan 8.360 nan 0.000 0.411 82 K N 0.764 121.248 120.400 0.139 0.000 2.580 82 K HA 0.136 4.456 4.320 0.000 0.000 0.278 82 K C 0.515 177.255 176.600 0.234 0.000 0.960 82 K CA 0.651 57.025 56.287 0.145 0.000 0.988 82 K CB -0.464 32.060 32.500 0.040 0.000 0.887 82 K HN 0.465 nan 8.250 nan 0.000 0.509 83 F N -1.668 118.325 119.950 0.072 0.000 2.629 83 F HA 0.380 4.907 4.527 -0.000 0.000 0.316 83 F C 0.076 175.880 175.800 0.006 0.000 1.081 83 F CA -1.454 56.565 58.000 0.031 0.000 0.954 83 F CB 0.746 39.762 39.000 0.028 0.000 1.337 83 F HN 0.388 nan 8.300 nan 0.000 0.474 84 E N 0.241 120.522 120.200 0.134 0.000 2.404 84 E HA 0.050 4.400 4.350 0.000 0.000 0.261 84 E C -0.971 175.592 176.600 -0.061 0.000 1.074 84 E CA -0.357 56.048 56.400 0.009 0.000 0.917 84 E CB 0.171 29.888 29.700 0.028 0.000 0.965 84 E HN 0.550 nan 8.360 nan 0.000 0.433 85 D N 2.282 122.612 120.400 -0.117 0.000 2.426 85 D HA -0.061 4.579 4.640 0.000 0.000 0.261 85 D C 0.868 177.023 176.300 -0.241 0.000 1.245 85 D CA 0.338 54.200 54.000 -0.230 0.000 0.917 85 D CB 0.599 41.255 40.800 -0.241 0.000 1.123 85 D HN 0.650 nan 8.370 nan 0.000 0.508 86 E N 2.689 122.779 120.200 -0.184 0.000 2.047 86 E HA -0.207 4.143 4.350 0.000 0.000 0.191 86 E C 0.194 176.676 176.600 -0.197 0.000 0.987 86 E CA 1.003 57.331 56.400 -0.120 0.000 0.799 86 E CB 0.329 30.010 29.700 -0.032 0.000 0.752 86 E HN 0.652 nan 8.360 nan 0.000 0.449 87 N N -2.958 115.544 118.700 -0.331 0.000 3.227 87 N HA 0.122 4.862 4.740 0.000 0.000 0.241 87 N C -1.399 173.786 175.510 -0.541 0.000 1.480 87 N CA -0.683 52.160 53.050 -0.345 0.000 0.886 87 N CB 0.081 38.500 38.487 -0.114 0.000 1.406 87 N HN -0.062 nan 8.380 nan 0.000 0.514 88 F N -0.073 119.902 119.950 0.043 0.000 2.881 88 F HA 0.538 5.065 4.527 -0.000 0.000 0.343 88 F C 1.004 176.820 175.800 0.027 0.000 1.233 88 F CA -0.690 57.339 58.000 0.048 0.000 1.262 88 F CB -0.178 38.858 39.000 0.060 0.000 0.980 88 F HN 0.430 nan 8.300 nan 0.000 0.506 89 I N -0.218 120.414 120.570 0.103 0.000 2.252 89 I HA -0.177 3.993 4.170 0.000 0.000 0.245 89 I C 0.858 176.993 176.117 0.030 0.000 1.102 89 I CA 1.142 62.475 61.300 0.055 0.000 1.385 89 I CB -0.018 37.988 38.000 0.010 0.000 1.064 89 I HN -0.003 nan 8.210 nan 0.000 0.414 90 L N 1.323 122.553 121.223 0.011 0.000 2.312 90 L HA 0.282 4.622 4.340 0.000 0.000 0.281 90 L C -0.145 176.701 176.870 -0.041 0.000 1.070 90 L CA -0.326 54.484 54.840 -0.050 0.000 0.805 90 L CB 1.009 43.017 42.059 -0.086 0.000 1.174 90 L HN 0.030 nan 8.230 nan 0.000 0.434 91 K N 0.721 121.088 120.400 -0.054 0.000 2.166 91 K HA 0.385 4.705 4.320 0.000 0.000 0.245 91 K C -0.846 175.703 176.600 -0.085 0.000 0.967 91 K CA -0.889 55.388 56.287 -0.016 0.000 0.863 91 K CB 1.089 33.609 32.500 0.032 0.000 1.107 91 K HN 0.407 nan 8.250 nan 0.000 0.436 92 H N 0.921 120.002 119.070 0.019 0.000 3.045 92 H HA 0.015 4.571 4.556 -0.000 0.000 0.254 92 H C 0.674 175.997 175.328 -0.008 0.000 1.747 92 H CA -0.031 56.016 56.048 -0.001 0.000 1.444 92 H CB -0.286 29.465 29.762 -0.018 0.000 1.778 92 H HN 0.648 nan 8.280 nan 0.000 0.544 93 T N -1.250 113.344 114.554 0.067 0.000 3.081 93 T HA 0.321 4.671 4.350 0.000 0.000 0.255 93 T C 1.136 175.869 174.700 0.054 0.000 1.113 93 T CA 0.284 62.414 62.100 0.050 0.000 1.082 93 T CB 0.498 69.378 68.868 0.020 0.000 0.939 93 T HN 0.599 nan 8.240 nan 0.000 0.506 94 G N 1.053 109.890 108.800 0.062 0.000 2.317 94 G HA2 0.466 4.426 3.960 0.000 0.000 0.293 94 G HA3 0.466 4.426 3.960 0.000 0.000 0.293 94 G C -3.371 171.566 174.900 0.062 0.000 1.287 94 G CA -1.169 43.968 45.100 0.061 0.000 0.850 94 G HN -0.017 nan 8.290 nan 0.000 0.515 95 P HA 0.369 nan 4.420 nan 0.000 0.266 95 P C 0.993 178.317 177.300 0.040 0.000 1.195 95 P CA 1.924 65.056 63.100 0.054 0.000 0.768 95 P CB 0.973 32.700 31.700 0.045 0.000 0.838 96 G N 2.161 110.985 108.800 0.041 0.000 2.194 96 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 96 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 96 G C 0.174 175.079 174.900 0.009 0.000 0.987 96 G CA -0.538 44.580 45.100 0.029 0.000 0.635 96 G HN 0.466 nan 8.290 nan 0.000 0.520 97 I N 1.241 121.807 120.570 -0.006 0.000 2.556 97 I HA 0.348 4.518 4.170 0.000 0.000 0.284 97 I C 0.524 176.517 176.117 -0.206 0.000 1.114 97 I CA -0.322 60.928 61.300 -0.082 0.000 1.418 97 I CB 1.087 39.057 38.000 -0.049 0.000 1.394 97 I HN 0.193 nan 8.210 nan 0.000 0.552 98 L N 6.868 127.844 121.223 -0.411 0.000 2.307 98 L HA 0.531 4.871 4.340 0.000 0.000 0.284 98 L C -0.192 176.129 176.870 -0.914 0.000 1.023 98 L CA 0.412 54.821 54.840 -0.720 0.000 0.810 98 L CB 1.534 42.957 42.059 -1.060 0.000 1.231 98 L HN 0.646 nan 8.230 nan 0.000 0.423 99 S N 5.045 120.248 115.700 -0.828 0.000 2.537 99 S HA 0.624 5.094 4.470 0.000 0.000 0.270 99 S C -0.914 173.576 174.600 -0.185 0.000 1.142 99 S CA -0.844 57.047 58.200 -0.515 0.000 0.870 99 S CB 1.023 63.857 63.200 -0.610 0.000 1.112 99 S HN 0.552 nan 8.310 nan 0.000 0.466 100 M N 3.503 123.313 119.600 0.350 0.000 2.217 100 M HA 0.361 4.841 4.480 0.000 0.000 0.352 100 M C 0.663 177.323 176.300 0.600 0.000 1.376 100 M CA -0.219 55.343 55.300 0.437 0.000 1.107 100 M CB 0.024 32.790 32.600 0.278 0.000 1.723 100 M HN 0.803 nan 8.290 nan 0.000 0.461 101 A N 4.937 128.098 122.820 0.568 0.000 2.332 101 A HA 0.613 4.933 4.320 0.000 0.000 0.258 101 A C 0.168 177.999 177.584 0.411 0.000 1.087 101 A CA -0.373 51.995 52.037 0.551 0.000 0.802 101 A CB 0.240 19.453 19.000 0.355 0.000 1.042 101 A HN 0.946 nan 8.150 nan 0.000 0.489 102 N N -2.173 116.752 118.700 0.375 0.000 2.859 102 N HA 0.502 5.242 4.740 0.000 0.000 0.250 102 N C -0.789 174.805 175.510 0.139 0.000 1.341 102 N CA -0.037 53.124 53.050 0.185 0.000 0.881 102 N CB 1.215 39.759 38.487 0.095 0.000 1.516 102 N HN 0.662 nan 8.380 nan 0.000 0.503 103 A N -0.144 122.719 122.820 0.071 0.000 2.684 103 A HA 0.765 5.085 4.320 0.000 0.000 0.288 103 A C 0.810 178.411 177.584 0.028 0.000 1.337 103 A CA 0.311 52.380 52.037 0.053 0.000 0.946 103 A CB -1.458 17.564 19.000 0.037 0.000 1.093 103 A HN 1.653 nan 8.150 nan 0.000 0.543 104 G N -0.537 108.270 108.800 0.012 0.000 2.355 104 G HA2 0.195 4.155 3.960 0.000 0.000 0.619 104 G HA3 0.195 4.155 3.960 0.000 0.000 0.619 104 G C -3.517 171.380 174.900 -0.004 0.000 1.337 104 G CA -0.879 44.219 45.100 -0.003 0.000 0.993 104 G HN 0.063 nan 8.290 nan 0.000 0.599 105 P HA 0.197 nan 4.420 nan 0.000 0.267 105 P C 0.203 177.516 177.300 0.022 0.000 1.200 105 P CA 0.244 63.368 63.100 0.040 0.000 0.772 105 P CB 0.204 31.934 31.700 0.050 0.000 0.855 106 N N -0.194 118.517 118.700 0.017 0.000 2.714 106 N HA -0.148 4.592 4.740 0.000 0.000 0.252 106 N C -0.159 175.324 175.510 -0.044 0.000 1.014 106 N CA 1.578 54.616 53.050 -0.021 0.000 0.735 106 N CB -1.855 36.636 38.487 0.006 0.000 0.924 106 N HN 0.629 nan 8.380 nan 0.000 0.540 107 T N -3.809 110.704 114.554 -0.069 0.000 3.487 107 T HA 0.152 4.502 4.350 0.000 0.000 0.287 107 T C 0.004 174.637 174.700 -0.111 0.000 1.004 107 T CA -0.690 61.372 62.100 -0.062 0.000 0.977 107 T CB 0.209 69.067 68.868 -0.017 0.000 1.180 107 T HN 0.025 nan 8.240 nan 0.000 0.490 108 N N 1.543 120.069 118.700 -0.291 0.000 2.452 108 N HA 0.339 5.079 4.740 0.000 0.000 0.266 108 N C 0.862 176.203 175.510 -0.281 0.000 1.209 108 N CA 0.419 53.195 53.050 -0.456 0.000 0.929 108 N CB 1.681 39.452 38.487 -1.193 0.000 1.063 108 N HN 0.624 nan 8.380 nan 0.000 0.472 109 G N 0.807 109.604 108.800 -0.004 0.000 2.694 109 G HA2 0.038 3.998 3.960 0.000 0.000 0.212 109 G HA3 0.038 3.998 3.960 0.000 0.000 0.212 109 G C 0.708 175.787 174.900 0.298 0.000 2.030 109 G CA 0.059 45.254 45.100 0.158 0.000 0.731 109 G HN 0.533 nan 8.290 nan 0.000 0.795 110 S N -0.960 114.908 115.700 0.281 0.000 2.649 110 S HA 0.284 4.754 4.470 0.000 0.000 0.246 110 S C 0.585 175.528 174.600 0.572 0.000 1.057 110 S CA -0.212 58.276 58.200 0.481 0.000 1.051 110 S CB 0.260 63.791 63.200 0.551 0.000 1.018 110 S HN 0.381 nan 8.310 nan 0.000 0.569 111 Q N 1.393 121.396 119.800 0.338 0.000 2.314 111 Q HA 0.538 4.878 4.340 0.000 0.000 0.258 111 Q C -0.866 175.348 176.000 0.357 0.000 0.954 111 Q CA -0.139 55.812 55.803 0.247 0.000 0.890 111 Q CB 0.640 29.464 28.738 0.144 0.000 1.210 111 Q HN 0.654 nan 8.270 nan 0.000 0.410 112 F N 0.237 120.360 119.950 0.288 0.000 2.664 112 F HA 0.799 5.326 4.527 0.000 0.000 0.317 112 F C -1.363 174.608 175.800 0.284 0.000 1.108 112 F CA -1.700 56.477 58.000 0.294 0.000 0.957 112 F CB 1.156 40.357 39.000 0.336 0.000 1.365 112 F HN 0.412 nan 8.300 nan 0.000 0.475 113 F N -0.089 120.006 119.950 0.242 0.000 2.619 113 F HA 0.826 5.353 4.527 -0.000 0.000 0.308 113 F C -1.936 173.967 175.800 0.171 0.000 1.097 113 F CA -1.913 56.149 58.000 0.104 0.000 0.953 113 F CB 1.475 40.419 39.000 -0.093 0.000 1.287 113 F HN 0.483 nan 8.300 nan 0.000 0.446 114 I N 2.835 123.595 120.570 0.317 0.000 2.355 114 I HA 0.340 4.510 4.170 0.000 0.000 0.288 114 I C -0.556 175.674 176.117 0.187 0.000 0.999 114 I CA -0.706 60.716 61.300 0.204 0.000 1.163 114 I CB 1.211 39.394 38.000 0.305 0.000 1.316 114 I HN 0.678 nan 8.210 nan 0.000 0.454 115 C N 3.798 123.184 119.300 0.144 0.000 2.653 115 C HA 0.171 4.631 4.460 0.000 0.000 0.421 115 C C 1.829 176.873 174.990 0.090 0.000 1.334 115 C CA -0.162 58.934 59.018 0.130 0.000 1.885 115 C CB 0.068 27.897 27.740 0.147 0.000 2.645 115 C HN 0.881 nan 8.230 nan 0.000 0.601 116 T N -1.193 113.411 114.554 0.083 0.000 3.085 116 T HA 0.539 4.889 4.350 0.000 0.000 0.264 116 T C 0.074 174.834 174.700 0.099 0.000 1.019 116 T CA 0.386 62.536 62.100 0.083 0.000 0.910 116 T CB 0.108 69.021 68.868 0.074 0.000 1.059 116 T HN 1.025 nan 8.240 nan 0.000 0.542 117 A N 0.811 123.705 122.820 0.123 0.000 2.588 117 A HA 0.692 5.012 4.320 0.000 0.000 0.290 117 A C -1.077 176.579 177.584 0.121 0.000 1.136 117 A CA -1.144 50.972 52.037 0.132 0.000 0.681 117 A CB 1.155 20.265 19.000 0.184 0.000 1.282 117 A HN 0.262 nan 8.150 nan 0.000 0.421 118 K N 0.531 120.999 120.400 0.113 0.000 2.350 118 K HA 0.390 4.710 4.320 0.000 0.000 0.279 118 K C -0.415 176.213 176.600 0.047 0.000 1.027 118 K CA 0.842 57.181 56.287 0.088 0.000 0.969 118 K CB 0.321 32.876 32.500 0.092 0.000 0.954 118 K HN 0.789 nan 8.250 nan 0.000 0.474 119 T N 0.830 115.322 114.554 -0.104 0.000 3.504 119 T HA 0.213 4.563 4.350 0.000 0.000 0.286 119 T C 0.411 174.715 174.700 -0.659 0.000 1.530 119 T CA -0.766 60.953 62.100 -0.636 0.000 1.652 119 T CB 0.638 69.090 68.868 -0.695 0.000 0.895 119 T HN 0.663 nan 8.240 nan 0.000 0.674 120 E N 0.740 120.787 120.200 -0.254 0.000 2.110 120 E HA -0.127 4.223 4.350 0.000 0.000 0.193 120 E C 1.336 177.912 176.600 -0.040 0.000 0.988 120 E CA 1.640 58.017 56.400 -0.039 0.000 0.804 120 E CB -0.124 29.644 29.700 0.114 0.000 0.745 120 E HN 0.988 nan 8.360 nan 0.000 0.458 121 W N 0.882 122.194 121.300 0.019 0.000 2.538 121 W HA -0.065 4.595 4.660 -0.000 0.000 0.254 121 W C 1.154 177.674 176.519 0.001 0.000 1.249 121 W CA 0.418 57.761 57.345 -0.002 0.000 1.253 121 W CB -0.439 29.002 29.460 -0.032 0.000 1.130 121 W HN -0.076 nan 8.180 nan 0.000 0.618 122 L N 0.901 121.800 121.223 -0.540 0.000 2.509 122 L HA 0.072 4.412 4.340 0.000 0.000 0.222 122 L C 0.474 177.342 176.870 -0.004 0.000 1.123 122 L CA 0.007 54.668 54.840 -0.297 0.000 0.856 122 L CB -0.930 40.676 42.059 -0.754 0.000 0.985 122 L HN -0.223 nan 8.230 nan 0.000 0.456 123 D N 1.359 121.794 120.400 0.060 0.000 2.488 123 D HA 0.206 4.846 4.640 0.000 0.000 0.238 123 D C 1.314 177.611 176.300 -0.005 0.000 1.138 123 D CA 1.386 55.495 54.000 0.182 0.000 0.873 123 D CB 1.040 41.930 40.800 0.149 0.000 1.183 123 D HN 0.276 nan 8.370 nan 0.000 0.458 124 G N 2.078 110.778 108.800 -0.167 0.000 2.199 124 G HA2 -0.370 3.590 3.960 0.000 0.000 0.254 124 G HA3 -0.370 3.590 3.960 0.000 0.000 0.254 124 G C 1.068 175.254 174.900 -1.189 0.000 0.982 124 G CA 0.605 45.273 45.100 -0.719 0.000 0.632 124 G HN 0.524 nan 8.290 nan 0.000 0.529 125 K N -0.781 119.323 120.400 -0.494 0.000 2.367 125 K HA 0.222 4.542 4.320 0.000 0.000 0.198 125 K C 0.345 176.878 176.600 -0.113 0.000 1.132 125 K CA 0.125 56.224 56.287 -0.314 0.000 0.941 125 K CB 0.477 32.900 32.500 -0.129 0.000 1.052 125 K HN 0.493 nan 8.250 nan 0.000 0.507 126 H N 0.612 119.937 119.070 0.425 0.000 2.529 126 H HA 0.233 4.789 4.556 -0.000 0.000 0.348 126 H C -0.859 174.826 175.328 0.596 0.000 1.079 126 H CA -0.786 55.600 56.048 0.563 0.000 1.198 126 H CB 2.053 32.189 29.762 0.623 0.000 1.521 126 H HN -0.222 nan 8.280 nan 0.000 0.514 127 V N 4.413 124.628 119.914 0.502 0.000 2.439 127 V HA -0.026 4.094 4.120 0.000 0.000 0.271 127 V C 0.709 176.962 176.094 0.266 0.000 1.040 127 V CA -0.345 62.117 62.300 0.270 0.000 1.002 127 V CB 0.562 32.413 31.823 0.047 0.000 1.000 127 V HN 0.433 nan 8.190 nan 0.000 0.477 128 V N 7.412 127.391 119.914 0.108 0.000 2.521 128 V HA 0.146 4.266 4.120 0.000 0.000 0.286 128 V C 0.598 176.776 176.094 0.139 0.000 1.034 128 V CA 0.396 62.668 62.300 -0.046 0.000 1.045 128 V CB 0.364 32.047 31.823 -0.233 0.000 0.974 128 V HN 0.947 nan 8.190 nan 0.000 0.480 129 F N 1.989 121.902 119.950 -0.061 0.000 2.915 129 F HA 0.790 5.317 4.527 0.000 0.000 0.347 129 F C 0.460 176.128 175.800 -0.220 0.000 1.104 129 F CA -0.086 57.900 58.000 -0.023 0.000 1.126 129 F CB 0.073 39.019 39.000 -0.090 0.000 1.145 129 F HN 0.555 nan 8.300 nan 0.000 0.541 130 G N 0.463 108.777 108.800 -0.811 0.000 2.550 130 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 130 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 130 G C -2.281 172.262 174.900 -0.596 0.000 1.402 130 G CA -1.040 43.391 45.100 -1.114 0.000 0.784 130 G HN 0.203 nan 8.290 nan 0.000 0.482 131 K N -0.448 119.663 120.400 -0.481 0.000 2.508 131 K HA 0.601 4.921 4.320 0.000 0.000 0.260 131 K C -0.603 175.979 176.600 -0.030 0.000 0.949 131 K CA -0.688 55.529 56.287 -0.117 0.000 0.834 131 K CB 2.805 35.351 32.500 0.077 0.000 1.365 131 K HN 0.359 nan 8.250 nan 0.000 0.437 132 V N 4.242 124.165 119.914 0.015 0.000 2.599 132 V HA -0.022 4.098 4.120 0.000 0.000 0.300 132 V C 1.188 177.212 176.094 -0.117 0.000 1.034 132 V CA 0.634 62.856 62.300 -0.131 0.000 1.115 132 V CB 1.160 32.899 31.823 -0.140 0.000 0.934 132 V HN 0.839 nan 8.190 nan 0.000 0.485 133 K N 3.627 123.928 120.400 -0.165 0.000 2.218 133 K HA 0.242 4.562 4.320 0.000 0.000 0.214 133 K C 0.449 176.982 176.600 -0.112 0.000 1.033 133 K CA 0.084 56.310 56.287 -0.102 0.000 0.949 133 K CB 0.405 32.853 32.500 -0.087 0.000 0.993 133 K HN 0.791 nan 8.250 nan 0.000 0.464 134 E N -1.100 119.013 120.200 -0.146 0.000 2.221 134 E HA 0.367 4.717 4.350 0.000 0.000 0.268 134 E C -0.539 175.969 176.600 -0.153 0.000 0.933 134 E CA -0.137 56.192 56.400 -0.118 0.000 0.809 134 E CB 1.778 31.422 29.700 -0.092 0.000 1.190 134 E HN 0.568 nan 8.360 nan 0.000 0.406 135 G N 1.533 110.270 108.800 -0.105 0.000 2.131 135 G HA2 -0.290 3.670 3.960 0.000 0.000 0.223 135 G HA3 -0.290 3.670 3.960 0.000 0.000 0.223 135 G C 0.673 175.516 174.900 -0.094 0.000 0.990 135 G CA 0.425 45.466 45.100 -0.098 0.000 0.671 135 G HN 0.506 nan 8.290 nan 0.000 0.521 136 M N 0.825 120.377 119.600 -0.081 0.000 2.195 136 M HA -0.020 4.460 4.480 0.000 0.000 0.260 136 M C 2.079 178.363 176.300 -0.027 0.000 1.066 136 M CA 2.450 57.718 55.300 -0.052 0.000 1.089 136 M CB -0.483 32.097 32.600 -0.034 0.000 1.377 136 M HN 0.304 nan 8.290 nan 0.000 0.411 137 N N 0.131 118.817 118.700 -0.023 0.000 2.244 137 N HA -0.088 4.652 4.740 0.000 0.000 0.183 137 N C 1.552 177.062 175.510 0.001 0.000 1.016 137 N CA 1.381 54.427 53.050 -0.008 0.000 0.866 137 N CB -0.444 38.039 38.487 -0.006 0.000 0.980 137 N HN 0.385 nan 8.380 nan 0.000 0.430 138 I N 0.312 120.878 120.570 -0.007 0.000 2.286 138 I HA -0.136 4.034 4.170 0.000 0.000 0.248 138 I C 2.111 178.229 176.117 0.002 0.000 1.115 138 I CA 0.711 62.014 61.300 0.004 0.000 1.392 138 I CB -1.197 36.803 38.000 0.000 0.000 1.065 138 I HN -0.085 nan 8.210 nan 0.000 0.418 139 V N 1.030 120.936 119.914 -0.012 0.000 2.358 139 V HA -0.219 3.901 4.120 0.000 0.000 0.246 139 V C 2.441 178.538 176.094 0.006 0.000 1.047 139 V CA 1.558 63.851 62.300 -0.012 0.000 1.035 139 V CB -0.654 31.173 31.823 0.006 0.000 0.658 139 V HN 0.401 nan 8.190 nan 0.000 0.452 140 E N 0.293 120.500 120.200 0.012 0.000 2.153 140 E HA -0.162 4.188 4.350 0.000 0.000 0.194 140 E C 2.287 178.902 176.600 0.025 0.000 0.988 140 E CA 1.197 57.608 56.400 0.018 0.000 0.811 140 E CB -0.299 29.408 29.700 0.013 0.000 0.746 140 E HN 0.609 nan 8.360 nan 0.000 0.466 141 A N 0.936 123.781 122.820 0.042 0.000 1.930 141 A HA -0.172 4.148 4.320 0.000 0.000 0.217 141 A C 2.124 179.807 177.584 0.165 0.000 1.175 141 A CA 1.173 53.259 52.037 0.082 0.000 0.627 141 A CB -0.410 18.654 19.000 0.108 0.000 0.815 141 A HN 0.134 nan 8.150 nan 0.000 0.443 142 M N -0.424 119.262 119.600 0.143 0.000 2.149 142 M HA -0.204 4.276 4.480 0.000 0.000 0.261 142 M C 1.813 178.221 176.300 0.180 0.000 1.064 142 M CA 1.687 57.096 55.300 0.182 0.000 1.102 142 M CB -0.535 32.032 32.600 -0.055 0.000 1.369 142 M HN 0.461 nan 8.290 nan 0.000 0.408 143 E N -0.114 120.130 120.200 0.073 0.000 2.267 143 E HA -0.162 4.188 4.350 0.000 0.000 0.197 143 E C 1.966 178.562 176.600 -0.008 0.000 0.998 143 E CA 0.539 56.965 56.400 0.043 0.000 0.830 143 E CB -0.118 29.598 29.700 0.025 0.000 0.751 143 E HN 0.386 nan 8.360 nan 0.000 0.491 144 R N 0.028 120.471 120.500 -0.094 0.000 2.189 144 R HA -0.079 4.261 4.340 0.000 0.000 0.223 144 R C 1.337 177.348 176.300 -0.481 0.000 1.092 144 R CA 0.789 56.695 56.100 -0.322 0.000 0.989 144 R CB -0.308 29.683 30.300 -0.516 0.000 0.876 144 R HN 0.253 nan 8.270 nan 0.000 0.457 145 F N -0.486 119.467 119.950 0.005 0.000 2.732 145 F HA 0.268 4.795 4.527 -0.000 0.000 0.303 145 F C 1.657 177.469 175.800 0.020 0.000 1.110 145 F CA -0.117 57.891 58.000 0.013 0.000 1.355 145 F CB -0.034 38.973 39.000 0.012 0.000 1.081 145 F HN -0.077 nan 8.300 nan 0.000 0.565 146 G N -0.427 108.439 108.800 0.110 0.000 2.642 146 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 146 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 146 G C -0.683 174.255 174.900 0.063 0.000 1.345 146 G CA -0.230 44.926 45.100 0.094 0.000 1.043 146 G HN 0.169 nan 8.290 nan 0.000 0.528 147 S N -2.292 113.445 115.700 0.062 0.000 2.656 147 S HA 0.410 4.880 4.470 0.000 0.000 0.273 147 S C 0.783 175.414 174.600 0.051 0.000 1.168 147 S CA -0.828 57.401 58.200 0.047 0.000 0.817 147 S CB 1.866 65.093 63.200 0.045 0.000 1.146 147 S HN 0.524 nan 8.310 nan 0.000 0.475 148 R N 1.065 121.588 120.500 0.038 0.000 2.154 148 R HA -0.176 4.164 4.340 0.000 0.000 0.248 148 R C 1.422 177.747 176.300 0.042 0.000 1.155 148 R CA 2.222 58.344 56.100 0.036 0.000 0.979 148 R CB -0.716 29.593 30.300 0.015 0.000 0.869 148 R HN 0.866 nan 8.270 nan 0.000 0.452 149 N N -1.721 117.004 118.700 0.041 0.000 2.336 149 N HA 0.060 4.800 4.740 0.000 0.000 0.189 149 N C 0.941 176.485 175.510 0.057 0.000 1.113 149 N CA 0.728 53.804 53.050 0.044 0.000 0.858 149 N CB 1.089 39.598 38.487 0.036 0.000 0.970 149 N HN 0.180 nan 8.380 nan 0.000 0.471 150 G N 0.000 108.838 108.800 0.062 0.000 2.234 150 G HA2 -0.349 3.611 3.960 0.000 0.000 0.235 150 G HA3 -0.349 3.611 3.960 0.000 0.000 0.235 150 G C -0.005 174.931 174.900 0.061 0.000 0.997 150 G CA 0.111 45.246 45.100 0.059 0.000 0.623 150 G HN 0.635 nan 8.290 nan 0.000 0.514 151 K N 2.085 122.525 120.400 0.066 0.000 2.448 151 K HA 0.439 4.759 4.320 0.000 0.000 0.278 151 K C 0.911 177.562 176.600 0.085 0.000 1.009 151 K CA 0.726 57.058 56.287 0.075 0.000 0.995 151 K CB 0.234 32.773 32.500 0.065 0.000 0.917 151 K HN 0.403 nan 8.250 nan 0.000 0.481 152 T N 0.193 114.807 114.554 0.100 0.000 2.929 152 T HA 0.177 4.527 4.350 0.000 0.000 0.284 152 T C 1.007 175.783 174.700 0.127 0.000 1.014 152 T CA -0.413 61.763 62.100 0.126 0.000 1.051 152 T CB 1.649 70.596 68.868 0.132 0.000 1.028 152 T HN 0.586 nan 8.240 nan 0.000 0.485 153 S N 0.733 116.538 115.700 0.174 0.000 2.528 153 S HA 0.234 4.704 4.470 0.000 0.000 0.219 153 S C 0.493 175.187 174.600 0.155 0.000 0.985 153 S CA -0.139 58.158 58.200 0.162 0.000 0.914 153 S CB -0.336 62.968 63.200 0.174 0.000 0.776 153 S HN 0.739 nan 8.310 nan 0.000 0.526 154 K N 0.346 120.828 120.400 0.137 0.000 2.536 154 K HA 0.365 4.685 4.320 0.000 0.000 0.269 154 K C -1.627 174.951 176.600 -0.037 0.000 0.965 154 K CA -0.749 55.552 56.287 0.024 0.000 0.860 154 K CB 1.968 34.429 32.500 -0.066 0.000 1.423 154 K HN -0.029 nan 8.250 nan 0.000 0.438 155 K N 2.615 122.983 120.400 -0.053 0.000 2.292 155 K HA 0.197 4.517 4.320 0.000 0.000 0.290 155 K C -0.531 176.028 176.600 -0.068 0.000 1.083 155 K CA -0.325 55.945 56.287 -0.028 0.000 0.918 155 K CB 0.274 32.763 32.500 -0.019 0.000 1.089 155 K HN 0.323 nan 8.250 nan 0.000 0.473 156 I N 5.358 125.916 120.570 -0.019 0.000 2.306 156 I HA 0.137 4.307 4.170 0.000 0.000 0.288 156 I C 0.312 176.507 176.117 0.130 0.000 1.036 156 I CA -0.365 60.928 61.300 -0.011 0.000 1.221 156 I CB 0.332 38.336 38.000 0.007 0.000 1.385 156 I HN 0.644 nan 8.210 nan 0.000 0.472 157 T N 3.952 118.562 114.554 0.093 0.000 2.932 157 T HA 0.707 5.057 4.350 0.000 0.000 0.289 157 T C -0.027 174.749 174.700 0.127 0.000 1.039 157 T CA -0.761 61.408 62.100 0.114 0.000 1.024 157 T CB 2.202 71.096 68.868 0.045 0.000 1.090 157 T HN 0.263 nan 8.240 nan 0.000 0.496 158 I N 2.377 122.994 120.570 0.078 0.000 2.281 158 I HA 0.341 4.511 4.170 0.000 0.000 0.293 158 I C 1.413 177.531 176.117 0.002 0.000 1.085 158 I CA -0.726 60.570 61.300 -0.006 0.000 1.257 158 I CB 0.846 38.685 38.000 -0.269 0.000 1.430 158 I HN 0.972 nan 8.210 nan 0.000 0.489 159 A N 4.288 127.137 122.820 0.047 0.000 2.016 159 A HA 0.011 4.331 4.320 0.000 0.000 0.217 159 A C 0.579 178.194 177.584 0.051 0.000 1.162 159 A CA 1.086 53.149 52.037 0.044 0.000 0.662 159 A CB -0.024 19.010 19.000 0.057 0.000 0.812 159 A HN 0.669 nan 8.150 nan 0.000 0.450 160 D N -2.918 117.531 120.400 0.081 0.000 2.623 160 D HA 0.511 5.151 4.640 0.000 0.000 0.241 160 D C -1.330 175.000 176.300 0.049 0.000 1.241 160 D CA 0.110 54.164 54.000 0.090 0.000 0.788 160 D CB 1.759 42.678 40.800 0.198 0.000 1.413 160 D HN 0.445 nan 8.370 nan 0.000 0.429 161 C N 0.367 119.582 119.300 -0.141 0.000 3.285 161 C HA 1.120 5.580 4.460 0.000 0.000 0.325 161 C C 0.178 174.722 174.990 -0.744 0.000 1.304 161 C CA -0.056 58.632 59.018 -0.551 0.000 1.319 161 C CB 1.139 28.777 27.740 -0.170 0.000 1.640 161 C HN 0.842 nan 8.230 nan 0.000 0.477 162 G N 0.247 108.344 108.800 -1.172 0.000 2.348 162 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 162 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 162 G C -2.267 172.516 174.900 -0.195 0.000 1.258 162 G CA -0.345 44.507 45.100 -0.414 0.000 0.868 162 G HN 1.104 nan 8.290 nan 0.000 0.488 163 Q N -0.366 119.480 119.800 0.076 0.000 2.235 163 Q HA 0.759 5.099 4.340 0.000 0.000 0.256 163 Q C -0.517 175.634 176.000 0.252 0.000 0.951 163 Q CA -0.628 55.264 55.803 0.149 0.000 0.890 163 Q CB 1.459 30.235 28.738 0.063 0.000 1.279 163 Q HN 0.501 nan 8.270 nan 0.000 0.444 164 L N 1.348 122.699 121.223 0.214 0.000 2.798 164 L HA 0.585 4.925 4.340 0.000 0.000 0.230 164 L C -0.113 176.804 176.870 0.078 0.000 1.868 164 L CA -0.774 54.153 54.840 0.146 0.000 2.126 164 L CB 0.732 42.870 42.059 0.132 0.000 2.569 164 L HN 0.967 nan 8.230 nan 0.000 0.592 165 E N 0.000 120.228 120.200 0.047 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.418 56.400 0.029 0.000 0.976 165 E CB 0.000 29.720 29.700 0.034 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440