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 1usy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLKLAIPKGR LEEKVMTYLK KTGVIFERES SILREGKDIV CFMVRPFDVP DATA SEQUENCE TYLVHGVADI GFCGTDVLLE KETSLIQPFF IPTNISRMVL AGPKGRGIPE DATA SEQUENCE GEKRIATKFP NVTQRYcESK GWHcRIIPLK GSVELAPIAG LSDLIVDITE DATA SEQUENCE TGRTLKENNL EILDEIFVIR THVVVNPVSY RTKREEVVSF LEKLQEVIEH DATA SEQUENCE DSN 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 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 1.763 122.958 121.223 -0.046 0.000 2.446 2 L HA 0.577 4.918 4.340 0.001 0.000 0.268 2 L C -1.480 175.341 176.870 -0.080 0.000 0.975 2 L CA 0.027 54.811 54.840 -0.094 0.000 0.848 2 L CB 1.882 43.828 42.059 -0.187 0.000 1.225 2 L HN 0.549 nan 8.230 nan 0.000 0.410 3 K N 5.777 126.160 120.400 -0.028 0.000 2.234 3 K HA 0.603 4.923 4.320 0.001 0.000 0.277 3 K C -1.059 175.567 176.600 0.043 0.000 1.038 3 K CA -0.441 55.853 56.287 0.011 0.000 0.888 3 K CB 1.192 33.795 32.500 0.172 0.000 1.091 3 K HN 0.476 nan 8.250 nan 0.000 0.467 4 L N 1.841 123.076 121.223 0.020 0.000 2.334 4 L HA 0.580 4.921 4.340 0.001 0.000 0.275 4 L C 0.063 177.047 176.870 0.191 0.000 1.036 4 L CA -1.033 53.871 54.840 0.106 0.000 0.807 4 L CB 1.631 43.792 42.059 0.170 0.000 1.231 4 L HN 0.634 nan 8.230 nan 0.000 0.438 5 A N 4.260 127.209 122.820 0.215 0.000 2.399 5 A HA 0.589 4.909 4.320 0.001 0.000 0.327 5 A C -0.429 177.280 177.584 0.208 0.000 1.367 5 A CA -0.497 51.636 52.037 0.160 0.000 0.842 5 A CB 0.081 19.121 19.000 0.067 0.000 1.142 5 A HN 0.451 nan 8.150 nan 0.000 0.495 6 I N 3.591 124.262 120.570 0.169 0.000 2.365 6 I HA 0.330 4.500 4.170 0.001 0.000 0.291 6 I C -2.278 173.890 176.117 0.086 0.000 1.004 6 I CA -2.875 58.526 61.300 0.169 0.000 1.311 6 I CB 0.917 38.946 38.000 0.048 0.000 1.401 6 I HN 0.338 nan 8.210 nan 0.000 0.491 7 P HA 0.194 nan 4.420 nan 0.000 0.282 7 P C -0.522 176.802 177.300 0.040 0.000 1.262 7 P CA -0.470 62.679 63.100 0.082 0.000 0.773 7 P CB 0.698 32.475 31.700 0.129 0.000 0.879 8 K N 2.019 122.434 120.400 0.024 0.000 2.276 8 K HA 0.475 4.795 4.320 0.001 0.000 0.259 8 K C 1.122 177.734 176.600 0.020 0.000 1.001 8 K CA 0.130 56.422 56.287 0.008 0.000 0.927 8 K CB -0.058 32.442 32.500 0.000 0.000 0.969 8 K HN 0.801 nan 8.250 nan 0.000 0.490 9 G N 0.976 109.780 108.800 0.007 0.000 2.395 9 G HA2 -0.256 3.705 3.960 0.001 0.000 0.201 9 G HA3 -0.256 3.705 3.960 0.001 0.000 0.201 9 G C 0.364 175.268 174.900 0.007 0.000 1.206 9 G CA -0.100 45.008 45.100 0.013 0.000 1.210 9 G HN 0.552 nan 8.290 nan 0.000 0.557 10 R N 0.303 120.815 120.500 0.019 0.000 2.092 10 R HA 0.255 4.595 4.340 0.001 0.000 0.231 10 R C 2.415 178.713 176.300 -0.003 0.000 1.119 10 R CA 1.844 57.951 56.100 0.011 0.000 0.970 10 R CB -0.577 29.738 30.300 0.025 0.000 0.864 10 R HN 0.337 nan 8.270 nan 0.000 0.440 11 L N 1.226 122.453 121.223 0.007 0.000 2.270 11 L HA 0.081 4.421 4.340 0.001 0.000 0.210 11 L C 2.210 179.043 176.870 -0.062 0.000 1.104 11 L CA 1.215 56.046 54.840 -0.014 0.000 0.804 11 L CB -1.280 40.795 42.059 0.027 0.000 0.937 11 L HN 0.297 nan 8.230 nan 0.000 0.450 12 E N 0.525 120.697 120.200 -0.047 0.000 2.095 12 E HA -0.346 4.004 4.350 0.001 0.000 0.212 12 E C 2.073 178.616 176.600 -0.095 0.000 1.044 12 E CA 2.354 58.715 56.400 -0.065 0.000 0.857 12 E CB 0.015 29.689 29.700 -0.043 0.000 0.764 12 E HN 0.582 nan 8.360 nan 0.000 0.462 13 E N 0.464 120.610 120.200 -0.090 0.000 2.031 13 E HA -0.276 4.075 4.350 0.001 0.000 0.193 13 E C 2.167 178.660 176.600 -0.179 0.000 0.994 13 E CA 1.465 57.802 56.400 -0.105 0.000 0.800 13 E CB -0.117 29.532 29.700 -0.084 0.000 0.752 13 E HN 0.112 nan 8.360 nan 0.000 0.447 14 K N 0.166 120.432 120.400 -0.223 0.000 1.987 14 K HA -0.197 4.123 4.320 0.001 0.000 0.216 14 K C 2.158 178.417 176.600 -0.569 0.000 1.051 14 K CA 2.122 58.159 56.287 -0.417 0.000 0.942 14 K CB -0.233 32.085 32.500 -0.304 0.000 0.722 14 K HN 0.092 nan 8.250 nan 0.000 0.444 15 V N 1.304 121.017 119.914 -0.335 0.000 2.287 15 V HA -0.307 3.814 4.120 0.001 0.000 0.248 15 V C 2.490 178.479 176.094 -0.175 0.000 1.053 15 V CA 1.760 63.889 62.300 -0.286 0.000 1.027 15 V CB -0.424 31.113 31.823 -0.476 0.000 0.646 15 V HN 0.434 nan 8.190 nan 0.000 0.447 16 M N -0.509 119.009 119.600 -0.137 0.000 2.296 16 M HA -0.117 4.364 4.480 0.001 0.000 0.265 16 M C 2.343 178.638 176.300 -0.008 0.000 1.064 16 M CA 1.891 57.177 55.300 -0.023 0.000 1.109 16 M CB -1.681 30.911 32.600 -0.015 0.000 1.396 16 M HN 0.477 nan 8.290 nan 0.000 0.430 17 T N -0.448 114.041 114.554 -0.109 0.000 2.857 17 T HA -0.106 4.245 4.350 0.001 0.000 0.266 17 T C 1.770 176.453 174.700 -0.029 0.000 1.048 17 T CA 1.134 63.173 62.100 -0.100 0.000 1.139 17 T CB -0.155 68.609 68.868 -0.174 0.000 0.874 17 T HN 0.400 nan 8.240 nan 0.000 0.455 18 Y N 0.661 120.937 120.300 -0.040 0.000 2.224 18 Y HA 0.008 4.559 4.550 0.001 0.000 0.289 18 Y C 2.361 178.232 175.900 -0.050 0.000 1.146 18 Y CA 0.431 58.497 58.100 -0.057 0.000 1.182 18 Y CB -0.075 38.351 38.460 -0.057 0.000 0.983 18 Y HN 0.159 nan 8.280 nan 0.000 0.524 19 L N 0.027 121.344 121.223 0.156 0.000 2.083 19 L HA -0.238 4.102 4.340 0.001 0.000 0.209 19 L C 2.499 179.406 176.870 0.061 0.000 1.083 19 L CA 1.385 56.309 54.840 0.139 0.000 0.752 19 L CB -0.414 41.785 42.059 0.233 0.000 0.899 19 L HN 0.212 nan 8.230 nan 0.000 0.433 20 K N 0.363 120.795 120.400 0.052 0.000 2.062 20 K HA -0.128 4.193 4.320 0.001 0.000 0.205 20 K C 1.777 178.373 176.600 -0.006 0.000 1.051 20 K CA 0.958 57.251 56.287 0.009 0.000 0.941 20 K CB 0.118 32.633 32.500 0.025 0.000 0.719 20 K HN 0.199 nan 8.250 nan 0.000 0.440 21 K N 0.014 120.419 120.400 0.008 0.000 2.616 21 K HA -0.063 4.258 4.320 0.001 0.000 0.192 21 K C 1.297 177.871 176.600 -0.044 0.000 1.031 21 K CA 0.684 56.965 56.287 -0.010 0.000 1.004 21 K CB 0.174 32.673 32.500 -0.002 0.000 0.810 21 K HN 0.050 nan 8.250 nan 0.000 0.497 22 T N -1.333 113.195 114.554 -0.043 0.000 2.985 22 T HA 0.151 4.502 4.350 0.001 0.000 0.254 22 T C 0.965 175.637 174.700 -0.047 0.000 1.021 22 T CA 0.855 62.914 62.100 -0.068 0.000 0.957 22 T CB 0.431 69.244 68.868 -0.092 0.000 1.047 22 T HN 0.474 nan 8.240 nan 0.000 0.511 23 G N 0.771 109.543 108.800 -0.047 0.000 2.184 23 G HA2 -0.186 3.775 3.960 0.001 0.000 0.206 23 G HA3 -0.186 3.775 3.960 0.001 0.000 0.206 23 G C 0.072 174.916 174.900 -0.092 0.000 0.995 23 G CA -0.051 45.018 45.100 -0.052 0.000 0.651 23 G HN 0.500 nan 8.290 nan 0.000 0.511 24 V N 1.770 121.606 119.914 -0.130 0.000 2.521 24 V HA 0.530 4.651 4.120 0.001 0.000 0.286 24 V C 0.617 176.444 176.094 -0.445 0.000 1.034 24 V CA 0.361 62.489 62.300 -0.288 0.000 1.045 24 V CB 0.940 32.566 31.823 -0.329 0.000 0.974 24 V HN 0.336 nan 8.190 nan 0.000 0.480 25 I N 4.115 124.401 120.570 -0.473 0.000 2.646 25 I HA 0.459 4.630 4.170 0.001 0.000 0.299 25 I C 0.104 175.951 176.117 -0.449 0.000 1.036 25 I CA -0.012 61.053 61.300 -0.391 0.000 1.074 25 I CB 1.953 39.858 38.000 -0.158 0.000 1.258 25 I HN 0.399 nan 8.210 nan 0.000 0.430 26 F N 1.161 121.112 119.950 0.002 0.000 2.537 26 F HA 0.072 4.600 4.527 0.001 0.000 0.277 26 F C 1.459 177.254 175.800 -0.008 0.000 1.013 26 F CA 0.539 58.535 58.000 -0.007 0.000 1.332 26 F CB 0.340 39.334 39.000 -0.011 0.000 1.108 26 F HN 0.664 nan 8.300 nan 0.000 0.679 27 E N 1.085 121.387 120.200 0.170 0.000 3.170 27 E HA -0.336 4.015 4.350 0.001 0.000 0.284 27 E C 0.208 176.856 176.600 0.081 0.000 0.967 27 E CA 1.363 57.819 56.400 0.094 0.000 0.919 27 E CB -1.748 27.986 29.700 0.057 0.000 1.469 27 E HN 0.597 nan 8.360 nan 0.000 0.444 28 R N -0.086 120.470 120.500 0.094 0.000 2.433 28 R HA 0.114 4.454 4.340 0.001 0.000 0.322 28 R C -0.650 175.654 176.300 0.007 0.000 0.808 28 R CA -0.009 56.117 56.100 0.042 0.000 1.046 28 R CB 0.452 30.771 30.300 0.033 0.000 1.740 28 R HN 0.134 nan 8.270 nan 0.000 0.490 29 E N 2.060 122.270 120.200 0.018 0.000 3.010 29 E HA -0.140 4.210 4.350 0.001 0.000 0.221 29 E C -0.341 176.232 176.600 -0.045 0.000 1.162 29 E CA 0.714 57.091 56.400 -0.039 0.000 0.916 29 E CB 0.035 29.744 29.700 0.015 0.000 1.029 29 E HN 0.086 nan 8.360 nan 0.000 0.509 30 S N 1.210 116.869 115.700 -0.068 0.000 2.690 30 S HA 0.149 4.619 4.470 0.001 0.000 0.291 30 S C 1.180 175.746 174.600 -0.058 0.000 1.138 30 S CA -0.372 57.801 58.200 -0.046 0.000 1.013 30 S CB 1.975 65.158 63.200 -0.029 0.000 1.053 30 S HN 0.334 nan 8.310 nan 0.000 0.539 31 S N 1.567 117.246 115.700 -0.036 0.000 2.465 31 S HA 0.015 4.486 4.470 0.001 0.000 0.241 31 S C 1.037 175.615 174.600 -0.037 0.000 1.000 31 S CA 1.375 59.554 58.200 -0.035 0.000 0.964 31 S CB -0.570 62.619 63.200 -0.020 0.000 0.763 31 S HN 0.686 nan 8.310 nan 0.000 0.512 32 I N -0.337 120.214 120.570 -0.031 0.000 4.670 32 I HA 0.453 4.624 4.170 0.001 0.000 0.339 32 I C -0.496 175.621 176.117 0.001 0.000 1.310 32 I CA 0.091 61.386 61.300 -0.007 0.000 1.288 32 I CB 1.171 39.182 38.000 0.019 0.000 1.427 32 I HN 0.162 nan 8.210 nan 0.000 0.494 33 L N 1.515 122.709 121.223 -0.049 0.000 2.611 33 L HA 0.501 4.842 4.340 0.001 0.000 0.263 33 L C -1.262 175.495 176.870 -0.188 0.000 0.969 33 L CA -0.524 54.264 54.840 -0.087 0.000 0.894 33 L CB 1.035 43.092 42.059 -0.003 0.000 1.229 33 L HN 0.013 nan 8.230 nan 0.000 0.416 34 R N 3.025 123.317 120.500 -0.346 0.000 2.278 34 R HA 0.287 4.627 4.340 0.001 0.000 0.322 34 R C -0.623 175.456 176.300 -0.369 0.000 1.058 34 R CA -0.241 55.536 56.100 -0.538 0.000 0.991 34 R CB 1.062 30.652 30.300 -1.184 0.000 1.140 34 R HN 0.465 nan 8.270 nan 0.000 0.518 35 E N 1.324 121.467 120.200 -0.094 0.000 2.146 35 E HA 0.529 4.879 4.350 0.001 0.000 0.282 35 E C -0.461 176.257 176.600 0.197 0.000 0.989 35 E CA -0.539 55.873 56.400 0.020 0.000 0.799 35 E CB 1.033 30.727 29.700 -0.009 0.000 1.088 35 E HN 0.667 nan 8.360 nan 0.000 0.397 36 G N 3.302 112.246 108.800 0.240 0.000 2.569 36 G HA2 0.103 4.064 3.960 0.001 0.000 0.300 36 G HA3 0.103 4.064 3.960 0.001 0.000 0.300 36 G C 0.292 175.230 174.900 0.064 0.000 1.269 36 G CA -0.575 44.633 45.100 0.181 0.000 0.959 36 G HN 0.605 nan 8.290 nan 0.000 0.478 37 K N -0.645 119.768 120.400 0.022 0.000 2.066 37 K HA -0.197 4.124 4.320 0.001 0.000 0.221 37 K C 0.242 176.847 176.600 0.008 0.000 1.056 37 K CA 2.194 58.485 56.287 0.007 0.000 0.950 37 K CB 0.028 32.522 32.500 -0.011 0.000 0.726 37 K HN 0.424 nan 8.250 nan 0.000 0.456 38 D N -0.514 119.886 120.400 0.001 0.000 2.650 38 D HA 0.297 4.937 4.640 0.001 0.000 0.265 38 D C -0.979 175.327 176.300 0.009 0.000 1.339 38 D CA -0.109 53.893 54.000 0.004 0.000 0.816 38 D CB 0.402 41.204 40.800 0.004 0.000 1.091 38 D HN 0.218 nan 8.370 nan 0.000 0.483 39 I N 0.691 121.278 120.570 0.028 0.000 2.744 39 I HA 0.112 4.283 4.170 0.001 0.000 0.285 39 I C -1.671 174.511 176.117 0.109 0.000 1.530 39 I CA -0.717 60.614 61.300 0.053 0.000 1.064 39 I CB 1.673 39.725 38.000 0.087 0.000 1.429 39 I HN -0.223 nan 8.210 nan 0.000 0.425 40 V N 5.564 125.476 119.914 -0.004 0.000 2.628 40 V HA 0.725 4.846 4.120 0.001 0.000 0.306 40 V C -1.127 174.814 176.094 -0.255 0.000 1.045 40 V CA -0.281 61.941 62.300 -0.130 0.000 0.905 40 V CB 1.690 33.349 31.823 -0.274 0.000 0.997 40 V HN 0.843 nan 8.190 nan 0.000 0.436 41 C N 6.069 125.157 119.300 -0.354 0.000 2.316 41 C HA 0.613 5.073 4.460 0.001 0.000 0.324 41 C C -0.239 174.520 174.990 -0.385 0.000 1.226 41 C CA -0.651 58.181 59.018 -0.309 0.000 1.450 41 C CB -0.216 27.331 27.740 -0.322 0.000 2.123 41 C HN 0.808 nan 8.230 nan 0.000 0.454 42 F N 4.830 124.746 119.950 -0.056 0.000 2.421 42 F HA 0.331 4.859 4.527 0.001 0.000 0.358 42 F C 0.859 176.576 175.800 -0.138 0.000 1.115 42 F CA -0.375 57.565 58.000 -0.101 0.000 1.160 42 F CB 0.671 39.590 39.000 -0.136 0.000 1.123 42 F HN 0.304 nan 8.300 nan 0.000 0.508 43 M N 6.140 125.757 119.600 0.029 0.000 2.725 43 M HA 0.228 4.708 4.480 0.001 0.000 0.322 43 M C -0.244 176.042 176.300 -0.024 0.000 1.393 43 M CA -0.366 54.924 55.300 -0.018 0.000 1.452 43 M CB -0.428 32.146 32.600 -0.044 0.000 1.242 43 M HN 0.388 nan 8.290 nan 0.000 0.487 44 V N 1.132 121.006 119.914 -0.068 0.000 3.193 44 V HA 0.687 4.807 4.120 0.001 0.000 0.320 44 V C 0.492 176.568 176.094 -0.030 0.000 1.112 44 V CA -1.195 61.039 62.300 -0.111 0.000 1.026 44 V CB 1.851 33.447 31.823 -0.378 0.000 1.128 44 V HN 0.604 nan 8.190 nan 0.000 0.452 45 R N 1.547 122.051 120.500 0.007 0.000 2.539 45 R HA 0.348 4.689 4.340 0.001 0.000 0.275 45 R C -1.805 174.561 176.300 0.109 0.000 1.077 45 R CA -1.921 54.212 56.100 0.054 0.000 1.097 45 R CB 0.870 31.201 30.300 0.052 0.000 1.018 45 R HN 0.579 nan 8.270 nan 0.000 0.483 46 P HA -0.131 nan 4.420 nan 0.000 0.215 46 P C 1.085 178.550 177.300 0.275 0.000 1.157 46 P CA 1.387 64.612 63.100 0.210 0.000 0.874 46 P CB -0.065 31.784 31.700 0.248 0.000 0.790 47 F N -0.018 119.971 119.950 0.065 0.000 2.236 47 F HA -0.208 4.320 4.527 0.001 0.000 0.302 47 F C 1.672 177.523 175.800 0.086 0.000 1.073 47 F CA 0.989 59.031 58.000 0.070 0.000 1.336 47 F CB -0.266 38.753 39.000 0.032 0.000 1.040 47 F HN -0.025 nan 8.300 nan 0.000 0.507 48 D N -0.779 119.771 120.400 0.249 0.000 2.354 48 D HA -0.028 4.612 4.640 0.001 0.000 0.209 48 D C 2.315 178.747 176.300 0.220 0.000 1.015 48 D CA 0.442 54.580 54.000 0.230 0.000 0.867 48 D CB -0.092 40.849 40.800 0.236 0.000 0.933 48 D HN 0.105 nan 8.370 nan 0.000 0.520 49 V N 2.261 122.257 119.914 0.137 0.000 2.231 49 V HA -0.235 3.885 4.120 0.001 0.000 0.250 49 V C -0.516 175.668 176.094 0.150 0.000 1.058 49 V CA 2.002 64.369 62.300 0.111 0.000 1.022 49 V CB -1.659 30.226 31.823 0.102 0.000 0.640 49 V HN 0.158 nan 8.190 nan 0.000 0.445 50 P HA -0.150 nan 4.420 nan 0.000 0.216 50 P C 1.814 179.194 177.300 0.133 0.000 1.153 50 P CA 1.986 65.136 63.100 0.083 0.000 0.858 50 P CB -0.342 31.376 31.700 0.031 0.000 0.789 51 T N -1.784 112.881 114.554 0.185 0.000 2.720 51 T HA -0.208 4.143 4.350 0.001 0.000 0.268 51 T C 1.567 176.403 174.700 0.227 0.000 1.037 51 T CA 1.500 63.728 62.100 0.214 0.000 1.144 51 T CB -1.079 67.886 68.868 0.160 0.000 0.864 51 T HN 0.093 nan 8.240 nan 0.000 0.444 52 Y N 1.009 121.343 120.300 0.056 0.000 2.263 52 Y HA 0.117 4.667 4.550 0.001 0.000 0.292 52 Y C 2.215 178.147 175.900 0.053 0.000 1.130 52 Y CA 0.455 58.563 58.100 0.014 0.000 1.179 52 Y CB -0.517 37.932 38.460 -0.019 0.000 0.998 52 Y HN 0.134 nan 8.280 nan 0.000 0.532 53 L N -0.705 120.638 121.223 0.200 0.000 2.027 53 L HA -0.166 4.175 4.340 0.001 0.000 0.206 53 L C 2.489 179.400 176.870 0.068 0.000 1.074 53 L CA 1.432 56.337 54.840 0.107 0.000 0.745 53 L CB -0.940 41.154 42.059 0.058 0.000 0.898 53 L HN 0.221 nan 8.230 nan 0.000 0.433 54 V N -3.069 116.877 119.914 0.053 0.000 2.809 54 V HA -0.216 3.904 4.120 0.001 0.000 0.256 54 V C 1.799 177.838 176.094 -0.091 0.000 1.080 54 V CA 1.496 63.774 62.300 -0.037 0.000 1.102 54 V CB -0.946 30.819 31.823 -0.096 0.000 0.705 54 V HN 0.453 nan 8.190 nan 0.000 0.475 55 H N 1.202 120.247 119.070 -0.041 0.000 2.539 55 H HA 0.463 5.019 4.556 0.001 0.000 0.267 55 H C 1.904 177.205 175.328 -0.044 0.000 0.982 55 H CA 0.576 56.588 56.048 -0.060 0.000 1.146 55 H CB 0.107 29.802 29.762 -0.111 0.000 1.382 55 H HN 0.644 nan 8.280 nan 0.000 0.577 56 G N 0.646 109.494 108.800 0.080 0.000 2.155 56 G HA2 -0.357 3.604 3.960 0.001 0.000 0.257 56 G HA3 -0.357 3.604 3.960 0.001 0.000 0.257 56 G C 1.401 176.343 174.900 0.070 0.000 0.983 56 G CA 0.762 45.898 45.100 0.060 0.000 0.676 56 G HN 0.512 nan 8.290 nan 0.000 0.528 57 V N -3.323 116.629 119.914 0.063 0.000 2.871 57 V HA 0.630 4.750 4.120 0.001 0.000 0.256 57 V C 1.286 177.490 176.094 0.184 0.000 1.082 57 V CA 1.655 63.981 62.300 0.043 0.000 1.105 57 V CB -0.273 31.457 31.823 -0.155 0.000 0.713 57 V HN 1.798 nan 8.190 nan 0.000 0.473 58 A N -0.175 122.772 122.820 0.211 0.000 2.384 58 A HA 0.643 4.964 4.320 0.001 0.000 0.312 58 A C 0.348 178.007 177.584 0.124 0.000 1.113 58 A CA -0.109 52.073 52.037 0.242 0.000 0.779 58 A CB 1.388 20.572 19.000 0.308 0.000 1.307 58 A HN 0.200 nan 8.150 nan 0.000 0.436 59 D N -0.074 120.370 120.400 0.072 0.000 2.323 59 D HA 0.199 4.839 4.640 0.001 0.000 0.218 59 D C 0.119 176.405 176.300 -0.024 0.000 0.973 59 D CA 1.268 55.276 54.000 0.013 0.000 0.890 59 D CB 0.444 41.225 40.800 -0.030 0.000 1.011 59 D HN 0.487 nan 8.370 nan 0.000 0.499 60 I N -0.012 120.524 120.570 -0.057 0.000 2.730 60 I HA 0.527 4.698 4.170 0.001 0.000 0.298 60 I C 0.052 176.083 176.117 -0.144 0.000 1.089 60 I CA -0.781 60.434 61.300 -0.142 0.000 1.041 60 I CB 2.694 40.563 38.000 -0.219 0.000 1.235 60 I HN -0.130 nan 8.210 nan 0.000 0.423 61 G N 3.244 111.857 108.800 -0.311 0.000 2.687 61 G HA2 0.764 4.724 3.960 0.001 0.000 0.291 61 G HA3 0.764 4.724 3.960 0.001 0.000 0.291 61 G C -1.993 172.549 174.900 -0.596 0.000 1.420 61 G CA -0.438 44.515 45.100 -0.245 0.000 0.796 61 G HN 0.286 nan 8.290 nan 0.000 0.485 62 F N -0.135 119.872 119.950 0.095 0.000 2.539 62 F HA 0.607 5.135 4.527 0.001 0.000 0.328 62 F C 0.076 175.945 175.800 0.114 0.000 1.148 62 F CA -0.744 57.325 58.000 0.115 0.000 0.940 62 F CB 2.037 41.118 39.000 0.134 0.000 1.194 62 F HN 0.480 nan 8.300 nan 0.000 0.438 63 C N 1.240 120.689 119.300 0.248 0.000 2.994 63 C HA 0.883 5.343 4.460 0.001 0.000 0.304 63 C C 0.573 175.708 174.990 0.243 0.000 1.273 63 C CA -0.992 58.150 59.018 0.207 0.000 1.537 63 C CB 1.814 29.637 27.740 0.138 0.000 2.001 63 C HN 1.033 nan 8.230 nan 0.000 0.471 64 G N 0.670 109.594 108.800 0.206 0.000 2.451 64 G HA2 0.468 4.429 3.960 0.001 0.000 0.303 64 G HA3 0.468 4.429 3.960 0.001 0.000 0.303 64 G C 0.784 175.812 174.900 0.213 0.000 1.166 64 G CA 0.010 45.230 45.100 0.201 0.000 0.884 64 G HN 0.772 nan 8.290 nan 0.000 0.514 65 T N 0.769 115.460 114.554 0.228 0.000 2.778 65 T HA -0.179 4.172 4.350 0.001 0.000 0.269 65 T C 2.116 176.828 174.700 0.019 0.000 1.050 65 T CA 1.955 64.142 62.100 0.145 0.000 1.137 65 T CB -0.208 68.747 68.868 0.145 0.000 0.860 65 T HN 0.770 nan 8.240 nan 0.000 0.468 66 D N 1.941 122.429 120.400 0.148 0.000 2.084 66 D HA -0.114 4.527 4.640 0.001 0.000 0.194 66 D C 2.410 178.764 176.300 0.090 0.000 0.990 66 D CA 1.604 55.694 54.000 0.151 0.000 0.826 66 D CB -1.103 39.740 40.800 0.073 0.000 0.971 66 D HN 0.457 nan 8.370 nan 0.000 0.453 67 V N 0.084 120.035 119.914 0.062 0.000 2.427 67 V HA -0.167 3.954 4.120 0.001 0.000 0.248 67 V C 2.698 178.713 176.094 -0.132 0.000 1.051 67 V CA 1.032 63.231 62.300 -0.169 0.000 1.048 67 V CB -0.915 30.781 31.823 -0.211 0.000 0.666 67 V HN 0.172 nan 8.190 nan 0.000 0.456 68 L N -0.561 120.621 121.223 -0.068 0.000 2.012 68 L HA -0.169 4.172 4.340 0.001 0.000 0.210 68 L C 2.763 179.557 176.870 -0.127 0.000 1.073 68 L CA 2.197 56.981 54.840 -0.094 0.000 0.748 68 L CB -0.534 41.462 42.059 -0.104 0.000 0.891 68 L HN 0.333 nan 8.230 nan 0.000 0.431 69 L N -0.607 120.516 121.223 -0.166 0.000 2.109 69 L HA -0.181 4.160 4.340 0.001 0.000 0.207 69 L C 2.580 179.393 176.870 -0.096 0.000 1.086 69 L CA 0.865 55.585 54.840 -0.200 0.000 0.760 69 L CB -0.225 41.578 42.059 -0.428 0.000 0.910 69 L HN 0.262 nan 8.230 nan 0.000 0.437 70 E N 0.344 120.518 120.200 -0.043 0.000 2.153 70 E HA -0.202 4.149 4.350 0.001 0.000 0.194 70 E C 1.631 178.215 176.600 -0.027 0.000 0.988 70 E CA 1.223 57.638 56.400 0.025 0.000 0.811 70 E CB 0.189 29.930 29.700 0.068 0.000 0.746 70 E HN 0.066 nan 8.360 nan 0.000 0.466 71 K N 0.661 121.014 120.400 -0.078 0.000 2.387 71 K HA 0.005 4.326 4.320 0.001 0.000 0.198 71 K C -0.181 176.394 176.600 -0.043 0.000 1.022 71 K CA 0.830 57.083 56.287 -0.057 0.000 1.128 71 K CB 0.125 32.582 32.500 -0.071 0.000 0.853 71 K HN 0.397 nan 8.250 nan 0.000 0.523 72 E N -0.024 120.146 120.200 -0.051 0.000 2.440 72 E HA -0.181 4.169 4.350 0.001 0.000 0.246 72 E C -1.044 175.517 176.600 -0.065 0.000 1.165 72 E CA 1.123 57.490 56.400 -0.055 0.000 0.726 72 E CB -2.656 27.021 29.700 -0.037 0.000 1.271 72 E HN 0.118 nan 8.360 nan 0.000 0.397 73 T N -0.017 114.491 114.554 -0.076 0.000 2.889 73 T HA 0.502 4.853 4.350 0.001 0.000 0.291 73 T C 0.416 175.058 174.700 -0.096 0.000 0.995 73 T CA -0.294 61.759 62.100 -0.077 0.000 1.092 73 T CB 1.647 70.473 68.868 -0.071 0.000 0.954 73 T HN 0.396 nan 8.240 nan 0.000 0.506 74 S N 2.323 117.968 115.700 -0.091 0.000 2.422 74 S HA 0.406 4.877 4.470 0.001 0.000 0.226 74 S C 0.150 174.688 174.600 -0.103 0.000 1.242 74 S CA -0.732 57.410 58.200 -0.096 0.000 1.231 74 S CB -0.523 62.629 63.200 -0.080 0.000 1.067 74 S HN 0.533 nan 8.310 nan 0.000 0.462 75 L N -0.078 121.073 121.223 -0.119 0.000 2.836 75 L HA 0.684 5.025 4.340 0.001 0.000 0.216 75 L C 0.078 176.856 176.870 -0.154 0.000 1.861 75 L CA -1.266 53.501 54.840 -0.120 0.000 2.145 75 L CB 0.209 42.206 42.059 -0.104 0.000 2.671 75 L HN 0.209 nan 8.230 nan 0.000 0.594 76 I N 0.322 120.791 120.570 -0.169 0.000 2.378 76 I HA 0.256 4.427 4.170 0.001 0.000 0.291 76 I C -0.998 174.992 176.117 -0.211 0.000 0.992 76 I CA -0.274 60.894 61.300 -0.220 0.000 1.154 76 I CB 1.481 39.292 38.000 -0.315 0.000 1.315 76 I HN 0.580 nan 8.210 nan 0.000 0.448 77 Q N 6.917 126.586 119.800 -0.219 0.000 2.932 77 Q HA 0.318 4.659 4.340 0.001 0.000 0.248 77 Q C -2.349 173.531 176.000 -0.200 0.000 0.982 77 Q CA -1.597 54.076 55.803 -0.215 0.000 0.730 77 Q CB 1.423 29.990 28.738 -0.285 0.000 1.249 77 Q HN 0.393 nan 8.270 nan 0.000 0.476 78 P HA -0.064 nan 4.420 nan 0.000 0.216 78 P C -0.124 177.074 177.300 -0.169 0.000 1.153 78 P CA 1.161 64.144 63.100 -0.195 0.000 0.844 78 P CB 0.094 31.704 31.700 -0.149 0.000 0.787 79 F N -3.053 116.781 119.950 -0.193 0.000 2.711 79 F HA 0.603 5.130 4.527 0.001 0.000 0.313 79 F C -0.860 174.739 175.800 -0.335 0.000 1.141 79 F CA -2.357 55.388 58.000 -0.425 0.000 0.941 79 F CB -0.013 38.829 39.000 -0.264 0.000 1.349 79 F HN -0.361 nan 8.300 nan 0.000 0.464 80 F N 1.534 121.690 119.950 0.342 0.000 2.380 80 F HA 0.662 5.189 4.527 0.001 0.000 0.319 80 F C 0.186 176.162 175.800 0.294 0.000 1.113 80 F CA -1.360 56.754 58.000 0.190 0.000 1.056 80 F CB 0.392 39.417 39.000 0.041 0.000 1.289 80 F HN 0.160 nan 8.300 nan 0.000 0.515 81 I N 2.031 122.865 120.570 0.440 0.000 2.331 81 I HA 0.302 4.473 4.170 0.001 0.000 0.292 81 I C -2.385 173.904 176.117 0.288 0.000 0.998 81 I CA -2.726 58.798 61.300 0.373 0.000 1.267 81 I CB 0.580 38.816 38.000 0.393 0.000 1.386 81 I HN 0.226 nan 8.210 nan 0.000 0.476 82 P HA 0.158 nan 4.420 nan 0.000 0.266 82 P C -0.248 177.131 177.300 0.131 0.000 1.195 82 P CA 0.422 63.623 63.100 0.169 0.000 0.768 82 P CB 0.633 32.432 31.700 0.165 0.000 0.838 83 T N 1.460 116.055 114.554 0.067 0.000 3.128 83 T HA 0.175 4.526 4.350 0.001 0.000 0.363 83 T C -0.785 173.921 174.700 0.010 0.000 1.610 83 T CA -0.731 61.396 62.100 0.044 0.000 1.126 83 T CB 0.498 69.392 68.868 0.043 0.000 1.416 83 T HN 0.267 nan 8.240 nan 0.000 0.480 84 N N 2.194 120.900 118.700 0.010 0.000 2.441 84 N HA 0.287 5.028 4.740 0.001 0.000 0.251 84 N C 0.579 176.079 175.510 -0.018 0.000 1.242 84 N CA -0.335 52.713 53.050 -0.003 0.000 0.898 84 N CB 0.461 38.949 38.487 0.002 0.000 1.100 84 N HN 0.485 nan 8.380 nan 0.000 0.443 85 I N 0.423 120.975 120.570 -0.029 0.000 2.668 85 I HA 0.027 4.198 4.170 0.001 0.000 0.285 85 I C 0.401 176.500 176.117 -0.029 0.000 1.168 85 I CA 0.041 61.316 61.300 -0.041 0.000 1.424 85 I CB -0.236 37.739 38.000 -0.042 0.000 1.377 85 I HN 0.414 nan 8.210 nan 0.000 0.560 86 S N 6.229 121.911 115.700 -0.030 0.000 2.671 86 S HA 0.826 5.297 4.470 0.001 0.000 0.299 86 S C -0.499 174.072 174.600 -0.048 0.000 1.116 86 S CA -1.179 57.004 58.200 -0.029 0.000 0.912 86 S CB 2.729 65.923 63.200 -0.010 0.000 1.130 86 S HN 0.722 nan 8.310 nan 0.000 0.501 87 R N -0.328 120.122 120.500 -0.083 0.000 2.626 87 R HA 0.453 4.794 4.340 0.001 0.000 0.274 87 R C -1.495 174.645 176.300 -0.267 0.000 1.031 87 R CA -0.848 55.162 56.100 -0.150 0.000 0.898 87 R CB 1.719 31.942 30.300 -0.128 0.000 1.222 87 R HN 0.505 nan 8.270 nan 0.000 0.455 88 M N 2.776 122.063 119.600 -0.521 0.000 2.146 88 M HA 0.345 4.826 4.480 0.001 0.000 0.357 88 M C -1.063 174.901 176.300 -0.560 0.000 1.261 88 M CA -0.641 54.214 55.300 -0.740 0.000 1.106 88 M CB 1.164 32.781 32.600 -1.640 0.000 1.612 88 M HN 0.403 nan 8.290 nan 0.000 0.470 89 V N 5.260 124.944 119.914 -0.383 0.000 2.962 89 V HA 0.526 4.647 4.120 0.001 0.000 0.313 89 V C -0.891 175.046 176.094 -0.261 0.000 1.099 89 V CA -1.171 60.958 62.300 -0.284 0.000 0.971 89 V CB 2.449 34.171 31.823 -0.169 0.000 1.028 89 V HN 0.784 nan 8.190 nan 0.000 0.430 90 L N 3.134 124.217 121.223 -0.234 0.000 2.334 90 L HA 0.892 5.232 4.340 0.001 0.000 0.277 90 L C -0.028 176.826 176.870 -0.026 0.000 1.075 90 L CA 0.497 55.265 54.840 -0.121 0.000 0.804 90 L CB 1.156 43.183 42.059 -0.053 0.000 1.174 90 L HN 0.901 nan 8.230 nan 0.000 0.438 91 A N 2.797 125.623 122.820 0.010 0.000 2.594 91 A HA 0.888 5.208 4.320 0.001 0.000 0.295 91 A C -0.714 176.887 177.584 0.029 0.000 1.071 91 A CA 0.040 52.086 52.037 0.016 0.000 0.685 91 A CB 1.373 20.370 19.000 -0.004 0.000 1.285 91 A HN 1.082 nan 8.150 nan 0.000 0.405 92 G N -0.036 108.778 108.800 0.024 0.000 2.682 92 G HA2 0.713 4.673 3.960 0.001 0.000 0.290 92 G HA3 0.713 4.673 3.960 0.001 0.000 0.290 92 G C -3.463 171.444 174.900 0.012 0.000 1.425 92 G CA -1.415 43.696 45.100 0.019 0.000 0.807 92 G HN 0.485 nan 8.290 nan 0.000 0.482 93 P HA 0.063 nan 4.420 nan 0.000 0.266 93 P C -0.057 177.246 177.300 0.005 0.000 1.193 93 P CA -0.024 63.079 63.100 0.004 0.000 0.770 93 P CB 0.544 32.245 31.700 0.001 0.000 0.836 94 K N 2.500 122.902 120.400 0.004 0.000 2.448 94 K HA 0.096 4.417 4.320 0.001 0.000 0.278 94 K C 1.015 177.617 176.600 0.004 0.000 1.009 94 K CA 0.864 57.154 56.287 0.005 0.000 0.995 94 K CB -0.521 31.981 32.500 0.004 0.000 0.917 94 K HN 0.785 nan 8.250 nan 0.000 0.481 95 G N 3.685 112.489 108.800 0.006 0.000 2.321 95 G HA2 -0.299 3.662 3.960 0.001 0.000 0.287 95 G HA3 -0.299 3.662 3.960 0.001 0.000 0.287 95 G C 0.632 175.534 174.900 0.003 0.000 1.018 95 G CA 0.811 45.915 45.100 0.005 0.000 0.855 95 G HN 0.832 nan 8.290 nan 0.000 0.507 96 R N -0.415 120.087 120.500 0.003 0.000 2.307 96 R HA 0.375 4.715 4.340 0.001 0.000 0.200 96 R C 1.828 178.125 176.300 -0.004 0.000 0.893 96 R CA 0.683 56.781 56.100 -0.003 0.000 1.042 96 R CB 0.122 30.418 30.300 -0.006 0.000 1.059 96 R HN 1.268 nan 8.270 nan 0.000 0.530 97 G N 1.622 110.425 108.800 0.005 0.000 2.914 97 G HA2 -0.304 3.657 3.960 0.001 0.000 0.254 97 G HA3 -0.304 3.657 3.960 0.001 0.000 0.254 97 G C -0.249 174.647 174.900 -0.007 0.000 1.449 97 G CA -0.465 44.641 45.100 0.010 0.000 0.925 97 G HN 0.179 nan 8.290 nan 0.000 0.555 98 I N 3.083 123.648 120.570 -0.008 0.000 2.505 98 I HA 0.250 4.421 4.170 0.001 0.000 0.287 98 I C -1.176 174.865 176.117 -0.127 0.000 1.104 98 I CA -1.066 60.189 61.300 -0.076 0.000 1.387 98 I CB 0.824 38.788 38.000 -0.060 0.000 1.404 98 I HN 0.339 nan 8.210 nan 0.000 0.528 99 P HA 0.062 nan 4.420 nan 0.000 0.271 99 P C -0.777 176.406 177.300 -0.195 0.000 1.220 99 P CA -0.309 62.710 63.100 -0.135 0.000 0.768 99 P CB 0.613 32.246 31.700 -0.112 0.000 0.848 100 E N 2.906 123.021 120.200 -0.141 0.000 2.081 100 E HA 0.474 4.825 4.350 0.001 0.000 0.276 100 E C -0.255 176.288 176.600 -0.095 0.000 0.950 100 E CA -0.826 55.488 56.400 -0.144 0.000 0.776 100 E CB 1.167 30.806 29.700 -0.102 0.000 1.094 100 E HN 0.612 nan 8.360 nan 0.000 0.402 101 G N 3.717 112.458 108.800 -0.099 0.000 4.259 101 G HA2 -0.063 3.898 3.960 0.001 0.000 0.193 101 G HA3 -0.063 3.898 3.960 0.001 0.000 0.193 101 G C 0.372 175.242 174.900 -0.050 0.000 1.373 101 G CA 0.231 45.295 45.100 -0.060 0.000 1.011 101 G HN 0.528 nan 8.290 nan 0.000 0.408 102 E N 0.578 120.738 120.200 -0.066 0.000 2.694 102 E HA 0.127 4.477 4.350 0.001 0.000 0.142 102 E C -0.519 176.054 176.600 -0.045 0.000 0.861 102 E CA -0.300 56.085 56.400 -0.026 0.000 1.387 102 E CB -0.653 29.045 29.700 -0.004 0.000 0.989 102 E HN 0.269 nan 8.360 nan 0.000 0.462 103 K N 1.364 121.679 120.400 -0.141 0.000 4.771 103 K HA -0.245 4.076 4.320 0.001 0.000 0.393 103 K C -0.532 176.048 176.600 -0.033 0.000 0.791 103 K CA 0.742 56.930 56.287 -0.166 0.000 0.923 103 K CB -0.761 31.500 32.500 -0.399 0.000 1.987 103 K HN 0.330 nan 8.250 nan 0.000 0.311 104 R N 2.609 123.099 120.500 -0.017 0.000 2.234 104 R HA 0.389 4.730 4.340 0.001 0.000 0.324 104 R C -0.002 176.324 176.300 0.043 0.000 1.054 104 R CA -0.229 55.884 56.100 0.023 0.000 0.912 104 R CB 0.557 30.864 30.300 0.011 0.000 1.030 104 R HN 0.490 nan 8.270 nan 0.000 0.455 105 I N 2.830 123.448 120.570 0.079 0.000 2.498 105 I HA 0.436 4.607 4.170 0.001 0.000 0.290 105 I C -0.351 175.821 176.117 0.090 0.000 1.032 105 I CA -0.890 60.470 61.300 0.100 0.000 1.073 105 I CB 2.190 40.289 38.000 0.166 0.000 1.251 105 I HN 0.584 nan 8.210 nan 0.000 0.426 106 A N 4.304 127.169 122.820 0.075 0.000 2.312 106 A HA 0.959 5.280 4.320 0.001 0.000 0.326 106 A C -0.194 177.443 177.584 0.087 0.000 1.172 106 A CA -0.323 51.755 52.037 0.069 0.000 0.821 106 A CB 1.027 20.055 19.000 0.045 0.000 1.166 106 A HN 0.756 nan 8.150 nan 0.000 0.493 107 T N -0.639 113.971 114.554 0.094 0.000 2.816 107 T HA 0.441 4.792 4.350 0.001 0.000 0.299 107 T C 0.179 174.907 174.700 0.047 0.000 1.230 107 T CA -0.844 61.337 62.100 0.134 0.000 1.007 107 T CB 1.542 70.549 68.868 0.232 0.000 1.289 107 T HN 0.481 nan 8.240 nan 0.000 0.508 108 K N -0.530 119.856 120.400 -0.023 0.000 2.426 108 K HA 0.221 4.542 4.320 0.001 0.000 0.193 108 K C -0.568 175.794 176.600 -0.397 0.000 1.028 108 K CA 0.560 56.656 56.287 -0.319 0.000 1.047 108 K CB -0.065 32.078 32.500 -0.595 0.000 0.821 108 K HN 0.483 nan 8.250 nan 0.000 0.513 109 F N 1.274 121.341 119.950 0.196 0.000 2.438 109 F HA 0.241 4.768 4.527 0.001 0.000 0.315 109 F C -1.769 174.128 175.800 0.162 0.000 1.258 109 F CA -2.534 55.604 58.000 0.231 0.000 1.180 109 F CB 0.856 39.977 39.000 0.201 0.000 1.412 109 F HN -0.134 nan 8.300 nan 0.000 0.544 110 P HA -0.213 nan 4.420 nan 0.000 0.216 110 P C 1.157 178.570 177.300 0.188 0.000 1.153 110 P CA 1.569 64.778 63.100 0.182 0.000 0.858 110 P CB 0.476 32.255 31.700 0.132 0.000 0.789 111 N N -0.465 118.351 118.700 0.193 0.000 2.058 111 N HA -0.112 4.629 4.740 0.001 0.000 0.191 111 N C 1.858 177.468 175.510 0.167 0.000 1.037 111 N CA 0.997 54.140 53.050 0.155 0.000 0.848 111 N CB -1.150 37.417 38.487 0.133 0.000 1.021 111 N HN -0.123 nan 8.380 nan 0.000 0.422 112 V N -0.040 120.006 119.914 0.219 0.000 2.332 112 V HA -0.241 3.880 4.120 0.001 0.000 0.248 112 V C 2.454 178.676 176.094 0.214 0.000 1.055 112 V CA 2.204 64.635 62.300 0.219 0.000 1.038 112 V CB -0.946 31.034 31.823 0.263 0.000 0.651 112 V HN 0.586 nan 8.190 nan 0.000 0.450 113 T N -1.338 113.347 114.554 0.219 0.000 2.985 113 T HA -0.222 4.128 4.350 0.001 0.000 0.266 113 T C 1.870 176.706 174.700 0.227 0.000 1.076 113 T CA 1.605 63.839 62.100 0.223 0.000 1.135 113 T CB -0.221 68.768 68.868 0.202 0.000 0.890 113 T HN 0.582 nan 8.240 nan 0.000 0.480 114 Q N 0.044 119.952 119.800 0.179 0.000 2.226 114 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 114 Q C 2.435 178.500 176.000 0.108 0.000 0.975 114 Q CA 1.132 57.019 55.803 0.140 0.000 0.866 114 Q CB -0.095 28.713 28.738 0.116 0.000 0.915 114 Q HN 0.536 nan 8.270 nan 0.000 0.440 115 R N -0.938 119.631 120.500 0.115 0.000 2.080 115 R HA -0.094 4.246 4.340 0.001 0.000 0.222 115 R C 2.194 178.534 176.300 0.068 0.000 1.107 115 R CA 1.105 57.251 56.100 0.076 0.000 0.980 115 R CB -0.284 30.063 30.300 0.078 0.000 0.879 115 R HN 0.296 nan 8.270 nan 0.000 0.439 116 Y N 0.582 120.874 120.300 -0.014 0.000 2.165 116 Y HA -0.342 4.209 4.550 0.001 0.000 0.286 116 Y C 2.175 177.960 175.900 -0.192 0.000 1.155 116 Y CA 1.297 59.347 58.100 -0.084 0.000 1.164 116 Y CB -0.479 37.952 38.460 -0.049 0.000 0.978 116 Y HN 0.070 nan 8.280 nan 0.000 0.513 117 c N 0.447 118.999 118.600 -0.080 0.000 2.429 117 c HA -0.170 4.401 4.570 0.001 0.000 0.277 117 c C 2.603 176.561 174.090 -0.220 0.000 1.262 117 c CA 1.491 57.738 56.329 -0.136 0.000 1.733 117 c CB -1.008 41.591 42.510 0.149 0.000 2.010 117 c HN 0.631 nan 8.230 nan 0.000 0.483 118 E N 0.944 121.063 120.200 -0.136 0.000 2.031 118 E HA -0.192 4.158 4.350 0.001 0.000 0.193 118 E C 2.290 178.767 176.600 -0.204 0.000 0.994 118 E CA 1.785 58.106 56.400 -0.131 0.000 0.800 118 E CB -0.224 29.436 29.700 -0.066 0.000 0.752 118 E HN 0.765 nan 8.360 nan 0.000 0.447 119 S N 0.855 116.410 115.700 -0.242 0.000 2.400 119 S HA -0.147 4.323 4.470 0.001 0.000 0.232 119 S C 1.656 176.021 174.600 -0.391 0.000 1.025 119 S CA 1.027 59.064 58.200 -0.272 0.000 0.993 119 S CB -0.084 62.970 63.200 -0.244 0.000 0.808 119 S HN 0.037 nan 8.310 nan 0.000 0.478 120 K N 0.897 120.914 120.400 -0.640 0.000 2.404 120 K HA 0.223 4.544 4.320 0.001 0.000 0.194 120 K C 1.190 177.484 176.600 -0.511 0.000 1.023 120 K CA 0.537 56.361 56.287 -0.771 0.000 1.094 120 K CB -0.353 31.209 32.500 -1.563 0.000 0.841 120 K HN 0.592 nan 8.250 nan 0.000 0.523 121 G N 2.161 110.764 108.800 -0.328 0.000 2.356 121 G HA2 -0.208 3.752 3.960 0.001 0.000 0.296 121 G HA3 -0.208 3.752 3.960 0.001 0.000 0.296 121 G C -0.360 174.533 174.900 -0.012 0.000 1.022 121 G CA 0.127 45.133 45.100 -0.157 0.000 0.961 121 G HN 0.148 nan 8.290 nan 0.000 0.510 122 W N -0.998 120.202 121.300 -0.167 0.000 2.298 122 W HA 0.678 5.338 4.660 0.000 0.000 0.358 122 W C 0.663 177.067 176.519 -0.192 0.000 1.241 122 W CA -1.230 56.038 57.345 -0.127 0.000 1.385 122 W CB 0.523 29.949 29.460 -0.056 0.000 1.225 122 W HN 0.268 nan 8.180 nan 0.000 0.654 123 H N 0.255 119.470 119.070 0.241 0.000 2.587 123 H HA 0.467 5.024 4.556 0.001 0.000 0.325 123 H C -0.504 174.895 175.328 0.117 0.000 1.012 123 H CA -0.373 55.756 56.048 0.135 0.000 1.213 123 H CB 1.045 30.851 29.762 0.073 0.000 1.431 123 H HN 0.392 nan 8.280 nan 0.000 0.492 124 c N 2.342 121.096 118.600 0.257 0.000 2.783 124 c HA 0.675 5.245 4.570 0.001 0.000 0.312 124 c C -0.433 173.744 174.090 0.146 0.000 1.182 124 c CA -1.355 55.086 56.329 0.187 0.000 1.432 124 c CB 1.357 44.017 42.510 0.249 0.000 1.933 124 c HN 0.842 nan 8.230 nan 0.000 0.473 125 R N 1.977 122.539 120.500 0.104 0.000 2.207 125 R HA 0.708 5.049 4.340 0.001 0.000 0.334 125 R C -0.775 175.579 176.300 0.089 0.000 1.013 125 R CA -0.379 55.770 56.100 0.082 0.000 0.858 125 R CB 0.281 30.612 30.300 0.052 0.000 1.094 125 R HN 0.833 nan 8.270 nan 0.000 0.457 126 I N 6.101 126.726 120.570 0.093 0.000 2.315 126 I HA 0.240 4.411 4.170 0.001 0.000 0.291 126 I C -0.122 176.038 176.117 0.071 0.000 1.006 126 I CA -0.541 60.817 61.300 0.097 0.000 1.265 126 I CB 1.149 39.215 38.000 0.111 0.000 1.387 126 I HN 0.434 nan 8.210 nan 0.000 0.475 127 I N 8.797 129.405 120.570 0.064 0.000 2.306 127 I HA 0.304 4.475 4.170 0.001 0.000 0.288 127 I C -2.290 173.852 176.117 0.041 0.000 1.036 127 I CA -2.344 58.983 61.300 0.044 0.000 1.221 127 I CB 0.516 38.537 38.000 0.035 0.000 1.385 127 I HN 0.179 nan 8.210 nan 0.000 0.472 128 P HA 0.438 nan 4.420 nan 0.000 0.276 128 P C -0.550 176.745 177.300 -0.008 0.000 1.235 128 P CA -0.106 63.006 63.100 0.019 0.000 0.772 128 P CB 1.141 32.851 31.700 0.017 0.000 0.871 129 L N 2.720 123.925 121.223 -0.029 0.000 2.277 129 L HA 0.480 4.820 4.340 0.001 0.000 0.254 129 L C 1.104 177.914 176.870 -0.101 0.000 1.044 129 L CA -0.850 53.961 54.840 -0.048 0.000 0.842 129 L CB 1.628 43.671 42.059 -0.027 0.000 1.422 129 L HN 0.054 nan 8.230 nan 0.000 0.422 130 K N -0.224 120.114 120.400 -0.103 0.000 2.360 130 K HA 0.447 4.767 4.320 0.001 0.000 0.196 130 K C 0.086 176.605 176.600 -0.135 0.000 1.049 130 K CA 0.228 56.425 56.287 -0.151 0.000 1.049 130 K CB 1.106 33.529 32.500 -0.129 0.000 0.881 130 K HN 0.734 nan 8.250 nan 0.000 0.542 131 G N -1.843 106.907 108.800 -0.083 0.000 2.320 131 G HA2 0.240 4.200 3.960 0.001 0.000 0.296 131 G HA3 0.240 4.200 3.960 0.001 0.000 0.296 131 G C -0.912 173.972 174.900 -0.027 0.000 1.306 131 G CA -0.343 44.726 45.100 -0.053 0.000 0.836 131 G HN -0.178 nan 8.290 nan 0.000 0.517 132 S N -1.814 113.878 115.700 -0.013 0.000 3.420 132 S HA -0.249 4.222 4.470 0.001 0.000 0.367 132 S C 1.837 176.438 174.600 0.000 0.000 1.063 132 S CA 1.542 59.739 58.200 -0.005 0.000 1.073 132 S CB -1.413 61.781 63.200 -0.009 0.000 0.905 132 S HN 2.162 nan 8.310 nan 0.000 0.485 133 V N 0.274 120.192 119.914 0.007 0.000 2.759 133 V HA -0.157 3.963 4.120 0.001 0.000 0.256 133 V C 1.733 177.839 176.094 0.020 0.000 1.080 133 V CA 2.353 64.663 62.300 0.017 0.000 1.101 133 V CB -0.217 31.625 31.823 0.033 0.000 0.698 133 V HN 0.573 nan 8.190 nan 0.000 0.477 134 E N 0.499 120.710 120.200 0.017 0.000 2.482 134 E HA 0.047 4.398 4.350 0.001 0.000 0.196 134 E C 1.860 178.466 176.600 0.010 0.000 1.047 134 E CA 0.778 57.187 56.400 0.015 0.000 0.869 134 E CB -0.328 29.380 29.700 0.012 0.000 0.836 134 E HN 0.617 nan 8.360 nan 0.000 0.520 135 L N 0.110 121.338 121.223 0.008 0.000 2.240 135 L HA -0.018 4.322 4.340 0.001 0.000 0.211 135 L C 2.310 179.184 176.870 0.006 0.000 1.106 135 L CA 0.685 55.528 54.840 0.005 0.000 0.793 135 L CB -0.419 41.641 42.059 0.002 0.000 0.927 135 L HN 0.195 nan 8.230 nan 0.000 0.446 136 A N 1.038 123.864 122.820 0.010 0.000 1.892 136 A HA -0.172 4.149 4.320 0.001 0.000 0.218 136 A C -0.093 177.496 177.584 0.009 0.000 1.188 136 A CA 1.913 53.956 52.037 0.011 0.000 0.631 136 A CB -1.814 17.196 19.000 0.017 0.000 0.822 136 A HN 0.265 nan 8.150 nan 0.000 0.447 137 P HA -0.155 nan 4.420 nan 0.000 0.214 137 P C 1.431 178.734 177.300 0.004 0.000 1.163 137 P CA 1.170 64.274 63.100 0.007 0.000 0.883 137 P CB -0.201 31.504 31.700 0.009 0.000 0.788 138 I N -0.691 119.881 120.570 0.004 0.000 2.208 138 I HA -0.259 3.912 4.170 0.001 0.000 0.245 138 I C 2.196 178.314 176.117 0.001 0.000 1.097 138 I CA 1.839 63.140 61.300 0.002 0.000 1.363 138 I CB -0.928 37.074 38.000 0.002 0.000 1.051 138 I HN -0.078 nan 8.210 nan 0.000 0.413 139 A N 0.154 122.975 122.820 0.002 0.000 2.169 139 A HA 0.266 4.587 4.320 0.001 0.000 0.212 139 A C 1.930 179.515 177.584 0.001 0.000 1.153 139 A CA 0.944 52.982 52.037 0.001 0.000 0.756 139 A CB -0.474 18.526 19.000 0.001 0.000 0.813 139 A HN 0.617 nan 8.150 nan 0.000 0.471 140 G N -1.633 107.168 108.800 0.001 0.000 2.141 140 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 140 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 140 G C 0.706 175.607 174.900 0.002 0.000 0.982 140 G CA 0.536 45.636 45.100 0.000 0.000 0.662 140 G HN 0.831 nan 8.290 nan 0.000 0.527 141 L N 1.156 122.382 121.223 0.004 0.000 2.240 141 L HA 0.485 4.826 4.340 0.001 0.000 0.211 141 L C 1.381 178.258 176.870 0.010 0.000 1.106 141 L CA 2.278 57.121 54.840 0.007 0.000 0.793 141 L CB 0.048 42.111 42.059 0.007 0.000 0.927 141 L HN 0.968 nan 8.230 nan 0.000 0.446 142 S N -3.570 112.137 115.700 0.011 0.000 2.607 142 S HA 0.322 4.793 4.470 0.001 0.000 0.273 142 S C 0.077 174.682 174.600 0.008 0.000 1.148 142 S CA -0.684 57.525 58.200 0.015 0.000 0.833 142 S CB 0.957 64.173 63.200 0.027 0.000 1.130 142 S HN 0.076 nan 8.310 nan 0.000 0.470 143 D N 0.221 120.623 120.400 0.003 0.000 2.333 143 D HA 0.337 4.977 4.640 0.001 0.000 0.208 143 D C 0.149 176.450 176.300 0.001 0.000 0.984 143 D CA 0.796 54.791 54.000 -0.008 0.000 0.873 143 D CB 0.156 40.938 40.800 -0.029 0.000 0.935 143 D HN 0.422 nan 8.370 nan 0.000 0.521 144 L N 0.393 121.627 121.223 0.019 0.000 2.469 144 L HA 0.487 4.828 4.340 0.001 0.000 0.256 144 L C -0.695 176.208 176.870 0.055 0.000 1.006 144 L CA -1.050 53.813 54.840 0.039 0.000 0.832 144 L CB 2.787 44.881 42.059 0.057 0.000 1.421 144 L HN -0.201 nan 8.230 nan 0.000 0.410 145 I N -1.327 119.275 120.570 0.054 0.000 2.934 145 I HA 0.761 4.932 4.170 0.001 0.000 0.306 145 I C -1.259 174.882 176.117 0.039 0.000 1.110 145 I CA -1.001 60.331 61.300 0.054 0.000 1.019 145 I CB 2.376 40.401 38.000 0.042 0.000 1.227 145 I HN 0.170 nan 8.210 nan 0.000 0.434 146 V N 2.997 122.937 119.914 0.044 0.000 2.376 146 V HA 0.572 4.693 4.120 0.001 0.000 0.287 146 V C -1.067 175.052 176.094 0.042 0.000 1.015 146 V CA 0.107 62.395 62.300 -0.020 0.000 0.834 146 V CB 1.220 33.018 31.823 -0.041 0.000 1.001 146 V HN 0.877 nan 8.190 nan 0.000 0.428 147 D N 2.637 123.025 120.400 -0.019 0.000 2.615 147 D HA 0.505 5.146 4.640 0.001 0.000 0.267 147 D C -0.760 175.506 176.300 -0.057 0.000 1.236 147 D CA -0.559 53.474 54.000 0.054 0.000 0.839 147 D CB 1.863 42.714 40.800 0.086 0.000 1.380 147 D HN 0.253 nan 8.370 nan 0.000 0.433 148 I N 0.650 121.225 120.570 0.009 0.000 2.638 148 I HA 0.330 4.501 4.170 0.001 0.000 0.286 148 I C 0.711 176.809 176.117 -0.032 0.000 1.088 148 I CA 0.034 61.303 61.300 -0.051 0.000 1.397 148 I CB 0.915 38.936 38.000 0.036 0.000 1.414 148 I HN 0.260 nan 8.210 nan 0.000 0.566 149 T N 3.479 117.998 114.554 -0.058 0.000 2.909 149 T HA 0.393 4.744 4.350 0.001 0.000 0.299 149 T C 0.108 174.788 174.700 -0.033 0.000 1.073 149 T CA -0.313 61.765 62.100 -0.037 0.000 0.999 149 T CB 2.298 71.138 68.868 -0.047 0.000 1.098 149 T HN 0.761 nan 8.240 nan 0.000 0.477 150 E N 0.582 120.771 120.200 -0.018 0.000 2.625 150 E HA 0.137 4.487 4.350 0.001 0.000 0.185 150 E C 1.749 178.340 176.600 -0.015 0.000 1.085 150 E CA 0.631 57.022 56.400 -0.015 0.000 1.137 150 E CB 0.306 30.003 29.700 -0.005 0.000 1.687 150 E HN 0.783 nan 8.360 nan 0.000 0.512 151 T N -1.651 112.898 114.554 -0.009 0.000 2.978 151 T HA 0.174 4.524 4.350 0.001 0.000 0.262 151 T C 1.298 175.993 174.700 -0.009 0.000 1.063 151 T CA 0.441 62.536 62.100 -0.008 0.000 1.140 151 T CB 0.136 69.001 68.868 -0.004 0.000 0.886 151 T HN 0.416 nan 8.240 nan 0.000 0.470 152 G N 1.854 110.648 108.800 -0.009 0.000 2.401 152 G HA2 -0.230 3.731 3.960 0.001 0.000 0.283 152 G HA3 -0.230 3.731 3.960 0.001 0.000 0.283 152 G C 0.383 175.280 174.900 -0.005 0.000 1.117 152 G CA 0.293 45.387 45.100 -0.009 0.000 1.051 152 G HN 0.603 nan 8.290 nan 0.000 0.510 153 R N -0.932 119.566 120.500 -0.003 0.000 2.102 153 R HA 0.063 4.403 4.340 0.001 0.000 0.208 153 R C 2.553 178.853 176.300 -0.000 0.000 1.131 153 R CA 1.327 57.426 56.100 -0.001 0.000 1.054 153 R CB -0.347 29.953 30.300 -0.000 0.000 0.954 153 R HN 0.311 nan 8.270 nan 0.000 0.465 154 T N 2.146 116.700 114.554 0.001 0.000 2.737 154 T HA -0.160 4.191 4.350 0.001 0.000 0.269 154 T C 1.741 176.442 174.700 0.002 0.000 1.040 154 T CA 1.255 63.356 62.100 0.002 0.000 1.142 154 T CB -0.135 68.736 68.868 0.005 0.000 0.861 154 T HN 0.103 nan 8.240 nan 0.000 0.456 155 L N 0.316 121.539 121.223 -0.000 0.000 2.156 155 L HA 0.034 4.374 4.340 0.001 0.000 0.208 155 L C 2.368 179.238 176.870 -0.000 0.000 1.095 155 L CA 1.355 56.194 54.840 -0.001 0.000 0.770 155 L CB -0.169 41.887 42.059 -0.005 0.000 0.914 155 L HN 0.101 nan 8.230 nan 0.000 0.439 156 K N -0.857 119.543 120.400 -0.001 0.000 2.365 156 K HA -0.061 4.260 4.320 0.001 0.000 0.197 156 K C 1.703 178.304 176.600 0.000 0.000 1.042 156 K CA 0.524 56.811 56.287 -0.000 0.000 0.987 156 K CB 0.127 32.627 32.500 -0.001 0.000 0.779 156 K HN 0.395 nan 8.250 nan 0.000 0.484 157 E N 1.149 121.349 120.200 0.001 0.000 2.107 157 E HA -0.040 4.311 4.350 0.001 0.000 0.191 157 E C 1.011 177.612 176.600 0.001 0.000 0.982 157 E CA 0.593 56.993 56.400 0.001 0.000 0.809 157 E CB 0.201 29.901 29.700 0.001 0.000 0.756 157 E HN 0.248 nan 8.360 nan 0.000 0.459 158 N N 1.511 120.212 118.700 0.002 0.000 2.276 158 N HA 0.017 4.758 4.740 0.001 0.000 0.212 158 N C -0.577 174.935 175.510 0.002 0.000 1.127 158 N CA 0.035 53.086 53.050 0.002 0.000 0.834 158 N CB 0.275 38.764 38.487 0.003 0.000 1.014 158 N HN 0.129 nan 8.380 nan 0.000 0.491 159 N N 1.030 119.731 118.700 0.002 0.000 2.698 159 N HA -0.195 4.545 4.740 0.001 0.000 0.258 159 N C -1.020 174.492 175.510 0.003 0.000 0.978 159 N CA 0.647 53.698 53.050 0.002 0.000 0.777 159 N CB -0.587 37.901 38.487 0.002 0.000 0.907 159 N HN 0.184 nan 8.380 nan 0.000 0.543 160 L N 0.525 121.750 121.223 0.003 0.000 2.334 160 L HA 0.446 4.786 4.340 0.001 0.000 0.272 160 L C 0.683 177.555 176.870 0.003 0.000 1.020 160 L CA -0.155 54.688 54.840 0.004 0.000 0.812 160 L CB 1.355 43.416 42.059 0.004 0.000 1.264 160 L HN 0.074 nan 8.230 nan 0.000 0.439 161 E N 1.307 121.510 120.200 0.006 0.000 2.238 161 E HA 0.425 4.776 4.350 0.001 0.000 0.267 161 E C -0.911 175.693 176.600 0.006 0.000 0.887 161 E CA -0.826 55.578 56.400 0.006 0.000 0.769 161 E CB 2.081 31.788 29.700 0.011 0.000 1.187 161 E HN 0.392 nan 8.360 nan 0.000 0.416 162 I N 4.863 125.433 120.570 0.001 0.000 2.578 162 I HA -0.078 4.093 4.170 0.001 0.000 0.286 162 I C 1.087 177.213 176.117 0.015 0.000 1.126 162 I CA 0.460 61.758 61.300 -0.004 0.000 1.380 162 I CB 0.333 38.323 38.000 -0.016 0.000 1.408 162 I HN 0.505 nan 8.210 nan 0.000 0.532 163 L N 4.707 125.949 121.223 0.032 0.000 2.529 163 L HA 0.292 4.632 4.340 0.001 0.000 0.223 163 L C -0.026 176.894 176.870 0.082 0.000 1.113 163 L CA 0.309 55.189 54.840 0.067 0.000 0.861 163 L CB -0.066 42.054 42.059 0.102 0.000 1.012 163 L HN 0.629 nan 8.230 nan 0.000 0.461 164 D N -0.614 119.813 120.400 0.045 0.000 2.738 164 D HA 0.093 4.733 4.640 0.001 0.000 0.229 164 D C -1.269 175.007 176.300 -0.040 0.000 1.200 164 D CA -0.413 53.611 54.000 0.040 0.000 0.746 164 D CB 1.341 42.220 40.800 0.132 0.000 1.597 164 D HN -0.097 nan 8.370 nan 0.000 0.471 165 E N 3.443 123.622 120.200 -0.036 0.000 2.081 165 E HA 0.333 4.684 4.350 0.001 0.000 0.281 165 E C 0.934 177.481 176.600 -0.087 0.000 0.986 165 E CA -0.364 55.983 56.400 -0.088 0.000 0.796 165 E CB 1.326 30.995 29.700 -0.052 0.000 1.085 165 E HN 0.409 nan 8.360 nan 0.000 0.398 166 I N 3.651 124.093 120.570 -0.214 0.000 2.270 166 I HA -0.005 4.165 4.170 0.001 0.000 0.239 166 I C 0.621 176.746 176.117 0.013 0.000 1.080 166 I CA 0.935 62.137 61.300 -0.164 0.000 1.383 166 I CB -0.048 37.686 38.000 -0.442 0.000 1.097 166 I HN 0.365 nan 8.210 nan 0.000 0.420 167 F N -0.976 118.920 119.950 -0.090 0.000 2.713 167 F HA 0.631 5.158 4.527 0.001 0.000 0.311 167 F C -1.007 174.748 175.800 -0.075 0.000 1.141 167 F CA -1.529 56.431 58.000 -0.067 0.000 0.939 167 F CB 1.010 39.973 39.000 -0.061 0.000 1.325 167 F HN -0.283 nan 8.300 nan 0.000 0.453 168 V N 2.767 122.801 119.914 0.200 0.000 2.617 168 V HA 0.745 4.866 4.120 0.001 0.000 0.298 168 V C -0.711 175.485 176.094 0.169 0.000 1.048 168 V CA -0.660 61.693 62.300 0.089 0.000 0.964 168 V CB 1.498 33.336 31.823 0.026 0.000 1.004 168 V HN 0.762 nan 8.190 nan 0.000 0.466 169 I N 5.848 126.468 120.570 0.083 0.000 2.493 169 I HA 0.697 4.868 4.170 0.001 0.000 0.298 169 I C 0.173 176.275 176.117 -0.025 0.000 0.998 169 I CA -0.702 60.652 61.300 0.090 0.000 1.137 169 I CB 1.899 39.952 38.000 0.088 0.000 1.310 169 I HN 0.645 nan 8.210 nan 0.000 0.445 170 R N 2.367 122.822 120.500 -0.074 0.000 2.707 170 R HA 0.507 4.848 4.340 0.001 0.000 0.272 170 R C -1.303 174.856 176.300 -0.233 0.000 1.011 170 R CA -0.862 55.091 56.100 -0.244 0.000 0.893 170 R CB 2.522 32.514 30.300 -0.513 0.000 1.233 170 R HN 0.465 nan 8.270 nan 0.000 0.464 171 T N 2.210 116.687 114.554 -0.129 0.000 2.744 171 T HA 0.306 4.657 4.350 0.001 0.000 0.291 171 T C -0.836 173.895 174.700 0.052 0.000 0.957 171 T CA -0.406 61.709 62.100 0.025 0.000 1.002 171 T CB 0.238 69.186 68.868 0.133 0.000 0.919 171 T HN 0.377 nan 8.240 nan 0.000 0.468 172 H N 0.495 119.698 119.070 0.222 0.000 2.499 172 H HA 0.566 5.122 4.556 0.001 0.000 0.340 172 H C 0.022 175.381 175.328 0.051 0.000 1.148 172 H CA -0.740 55.400 56.048 0.153 0.000 1.215 172 H CB 1.198 31.002 29.762 0.070 0.000 1.529 172 H HN 0.407 nan 8.280 nan 0.000 0.510 173 V N 3.897 123.811 119.914 0.001 0.000 2.583 173 V HA 0.469 4.590 4.120 0.001 0.000 0.287 173 V C -0.370 175.530 176.094 -0.323 0.000 1.051 173 V CA -0.322 61.775 62.300 -0.338 0.000 1.010 173 V CB 0.377 31.894 31.823 -0.511 0.000 0.988 173 V HN 0.658 nan 8.190 nan 0.000 0.478 174 V N 4.596 124.302 119.914 -0.348 0.000 2.823 174 V HA 0.875 4.996 4.120 0.001 0.000 0.312 174 V C -0.668 175.313 176.094 -0.188 0.000 1.072 174 V CA -0.641 61.529 62.300 -0.218 0.000 0.937 174 V CB 1.720 33.458 31.823 -0.142 0.000 1.013 174 V HN 0.731 nan 8.190 nan 0.000 0.430 175 V N 3.019 122.864 119.914 -0.116 0.000 2.638 175 V HA 0.457 4.578 4.120 0.001 0.000 0.306 175 V C -0.071 176.014 176.094 -0.014 0.000 1.052 175 V CA -0.626 61.658 62.300 -0.026 0.000 0.885 175 V CB 1.750 33.648 31.823 0.125 0.000 0.999 175 V HN 1.100 nan 8.190 nan 0.000 0.424 176 N N 6.517 125.223 118.700 0.010 0.000 2.468 176 N HA 0.123 4.863 4.740 0.001 0.000 0.265 176 N C -1.771 173.760 175.510 0.036 0.000 1.199 176 N CA -1.070 51.986 53.050 0.010 0.000 0.928 176 N CB 1.994 40.494 38.487 0.022 0.000 1.059 176 N HN 0.295 nan 8.380 nan 0.000 0.467 177 P HA -0.097 nan 4.420 nan 0.000 0.223 177 P C 1.442 178.771 177.300 0.050 0.000 1.151 177 P CA 0.551 63.652 63.100 0.002 0.000 0.787 177 P CB 0.126 31.795 31.700 -0.051 0.000 0.788 178 V N -0.843 119.093 119.914 0.036 0.000 2.488 178 V HA -0.113 4.008 4.120 0.001 0.000 0.246 178 V C 2.174 178.302 176.094 0.057 0.000 1.046 178 V CA 2.280 64.604 62.300 0.039 0.000 1.053 178 V CB -1.561 30.272 31.823 0.016 0.000 0.679 178 V HN 0.178 nan 8.190 nan 0.000 0.458 179 S N -1.437 114.297 115.700 0.057 0.000 2.461 179 S HA -0.114 4.357 4.470 0.001 0.000 0.228 179 S C 1.913 176.536 174.600 0.039 0.000 1.005 179 S CA 1.099 59.322 58.200 0.037 0.000 0.942 179 S CB -1.055 62.156 63.200 0.018 0.000 0.776 179 S HN 0.691 nan 8.310 nan 0.000 0.514 180 Y N 2.567 122.854 120.300 -0.023 0.000 2.465 180 Y HA -0.039 4.511 4.550 0.001 0.000 0.289 180 Y C 2.312 178.205 175.900 -0.011 0.000 1.150 180 Y CA 1.237 59.326 58.100 -0.018 0.000 1.293 180 Y CB -0.021 38.423 38.460 -0.027 0.000 0.977 180 Y HN 0.272 nan 8.280 nan 0.000 0.556 181 R N -2.556 118.018 120.500 0.124 0.000 2.257 181 R HA 0.058 4.399 4.340 0.001 0.000 0.195 181 R C 2.177 178.491 176.300 0.023 0.000 0.921 181 R CA 1.040 57.187 56.100 0.078 0.000 1.069 181 R CB -0.275 30.077 30.300 0.087 0.000 1.115 181 R HN 0.255 nan 8.270 nan 0.000 0.571 182 T N 0.237 114.802 114.554 0.017 0.000 2.809 182 T HA 0.003 4.354 4.350 0.001 0.000 0.260 182 T C 1.369 176.060 174.700 -0.014 0.000 1.039 182 T CA 0.744 62.846 62.100 0.003 0.000 1.141 182 T CB -0.001 68.872 68.868 0.008 0.000 0.869 182 T HN 0.053 nan 8.240 nan 0.000 0.437 183 K N 0.978 121.360 120.400 -0.030 0.000 2.681 183 K HA 0.344 4.664 4.320 0.001 0.000 0.211 183 K C 1.770 178.313 176.600 -0.095 0.000 1.075 183 K CA -0.412 55.845 56.287 -0.050 0.000 1.141 183 K CB 0.428 32.900 32.500 -0.046 0.000 0.896 183 K HN 0.239 nan 8.250 nan 0.000 0.470 184 R N 1.972 122.409 120.500 -0.106 0.000 2.112 184 R HA -0.264 4.077 4.340 0.001 0.000 0.242 184 R C 1.595 177.797 176.300 -0.163 0.000 1.137 184 R CA 2.040 58.030 56.100 -0.183 0.000 0.944 184 R CB 0.093 30.331 30.300 -0.104 0.000 0.857 184 R HN 0.204 nan 8.270 nan 0.000 0.435 185 E N 0.245 120.394 120.200 -0.085 0.000 2.058 185 E HA -0.214 4.136 4.350 0.001 0.000 0.194 185 E C 1.885 178.458 176.600 -0.044 0.000 0.997 185 E CA 1.894 58.262 56.400 -0.053 0.000 0.801 185 E CB -0.010 29.673 29.700 -0.028 0.000 0.746 185 E HN 0.389 nan 8.360 nan 0.000 0.450 186 E N -0.641 119.533 120.200 -0.044 0.000 2.038 186 E HA -0.196 4.155 4.350 0.001 0.000 0.195 186 E C 2.127 178.723 176.600 -0.007 0.000 1.000 186 E CA 1.535 57.923 56.400 -0.020 0.000 0.803 186 E CB -0.009 29.671 29.700 -0.033 0.000 0.750 186 E HN 0.122 nan 8.360 nan 0.000 0.448 187 V N 0.712 120.577 119.914 -0.081 0.000 2.282 187 V HA -0.278 3.843 4.120 0.001 0.000 0.249 187 V C 2.360 178.447 176.094 -0.012 0.000 1.057 187 V CA 1.597 63.839 62.300 -0.097 0.000 1.032 187 V CB -0.493 31.153 31.823 -0.296 0.000 0.645 187 V HN 0.163 nan 8.190 nan 0.000 0.447 188 V N -0.475 119.385 119.914 -0.090 0.000 2.453 188 V HA -0.190 3.931 4.120 0.001 0.000 0.247 188 V C 2.530 178.653 176.094 0.049 0.000 1.048 188 V CA 2.027 64.310 62.300 -0.028 0.000 1.049 188 V CB -0.403 31.382 31.823 -0.063 0.000 0.672 188 V HN 0.547 nan 8.190 nan 0.000 0.457 189 S N 0.234 115.963 115.700 0.049 0.000 2.351 189 S HA -0.244 4.226 4.470 0.001 0.000 0.220 189 S C 1.822 176.487 174.600 0.108 0.000 1.035 189 S CA 2.223 60.461 58.200 0.064 0.000 1.031 189 S CB -0.538 62.697 63.200 0.058 0.000 0.928 189 S HN 0.631 nan 8.310 nan 0.000 0.433 190 F N 2.194 122.152 119.950 0.012 0.000 2.126 190 F HA -0.054 4.473 4.527 0.001 0.000 0.299 190 F C 1.847 177.700 175.800 0.088 0.000 1.096 190 F CA 1.226 59.252 58.000 0.043 0.000 1.255 190 F CB -0.385 38.642 39.000 0.046 0.000 0.997 190 F HN 0.092 nan 8.300 nan 0.000 0.479 191 L N -0.010 121.387 121.223 0.290 0.000 2.141 191 L HA -0.174 4.167 4.340 0.001 0.000 0.209 191 L C 2.373 179.321 176.870 0.129 0.000 1.094 191 L CA 1.551 56.558 54.840 0.278 0.000 0.763 191 L CB -0.675 41.601 42.059 0.362 0.000 0.908 191 L HN 0.234 nan 8.230 nan 0.000 0.437 192 E N 0.000 120.225 120.200 0.042 0.000 2.072 192 E HA -0.198 4.152 4.350 0.001 0.000 0.191 192 E C 2.184 178.712 176.600 -0.122 0.000 0.985 192 E CA 0.977 57.352 56.400 -0.042 0.000 0.801 192 E CB 0.114 29.804 29.700 -0.017 0.000 0.750 192 E HN 0.402 nan 8.360 nan 0.000 0.452 193 K N 0.802 121.122 120.400 -0.134 0.000 2.002 193 K HA -0.147 4.174 4.320 0.001 0.000 0.209 193 K C 2.340 178.777 176.600 -0.272 0.000 1.048 193 K CA 0.861 57.039 56.287 -0.182 0.000 0.930 193 K CB -0.338 32.066 32.500 -0.160 0.000 0.714 193 K HN 0.098 nan 8.250 nan 0.000 0.438 194 L N 1.572 122.569 121.223 -0.377 0.000 1.978 194 L HA -0.333 4.007 4.340 0.001 0.000 0.218 194 L C 2.790 179.459 176.870 -0.335 0.000 1.075 194 L CA 1.671 56.309 54.840 -0.337 0.000 0.767 194 L CB -0.294 41.601 42.059 -0.274 0.000 0.890 194 L HN 0.301 nan 8.230 nan 0.000 0.434 195 Q N -0.657 118.908 119.800 -0.393 0.000 2.234 195 Q HA -0.299 4.042 4.340 0.001 0.000 0.206 195 Q C 2.063 177.809 176.000 -0.423 0.000 0.980 195 Q CA 1.933 57.333 55.803 -0.673 0.000 0.869 195 Q CB -0.054 28.102 28.738 -0.970 0.000 0.912 195 Q HN 0.578 nan 8.270 nan 0.000 0.436 196 E N -0.558 119.462 120.200 -0.301 0.000 2.107 196 E HA -0.152 4.199 4.350 0.001 0.000 0.191 196 E C 1.981 178.398 176.600 -0.306 0.000 0.982 196 E CA 1.244 57.526 56.400 -0.196 0.000 0.809 196 E CB 0.118 29.754 29.700 -0.106 0.000 0.756 196 E HN 0.387 nan 8.360 nan 0.000 0.459 197 V N -0.658 118.979 119.914 -0.462 0.000 2.453 197 V HA -0.161 3.960 4.120 0.001 0.000 0.247 197 V C 2.124 177.973 176.094 -0.407 0.000 1.048 197 V CA 1.221 63.145 62.300 -0.627 0.000 1.049 197 V CB -0.445 31.119 31.823 -0.432 0.000 0.672 197 V HN 0.162 nan 8.190 nan 0.000 0.457 198 I N 0.930 121.213 120.570 -0.478 0.000 2.335 198 I HA -0.227 3.944 4.170 0.001 0.000 0.251 198 I C 2.763 178.783 176.117 -0.162 0.000 1.129 198 I CA 2.219 63.271 61.300 -0.415 0.000 1.402 198 I CB -0.461 37.246 38.000 -0.489 0.000 1.069 198 I HN 0.418 nan 8.210 nan 0.000 0.424 199 E N -0.442 119.669 120.200 -0.147 0.000 2.106 199 E HA -0.202 4.148 4.350 0.001 0.000 0.192 199 E C 2.065 178.720 176.600 0.091 0.000 0.984 199 E CA 0.922 57.303 56.400 -0.032 0.000 0.806 199 E CB -0.179 29.496 29.700 -0.042 0.000 0.750 199 E HN 0.661 nan 8.360 nan 0.000 0.458 200 H N 0.772 119.808 119.070 -0.056 0.000 2.357 200 H HA -0.114 4.443 4.556 0.001 0.000 0.296 200 H C 0.311 175.638 175.328 -0.002 0.000 1.108 200 H CA 0.726 56.760 56.048 -0.024 0.000 1.273 200 H CB -0.059 29.696 29.762 -0.012 0.000 1.367 200 H HN 0.130 nan 8.280 nan 0.000 0.498 201 D N 1.460 121.947 120.400 0.145 0.000 2.767 201 D HA 0.035 4.676 4.640 0.001 0.000 0.231 201 D C 0.852 177.194 176.300 0.070 0.000 1.105 201 D CA 0.072 54.134 54.000 0.104 0.000 1.024 201 D CB -0.001 40.875 40.800 0.126 0.000 1.123 201 D HN 0.174 nan 8.370 nan 0.000 0.470 202 S N 0.327 116.059 115.700 0.054 0.000 2.073 202 S HA -0.372 4.099 4.470 0.001 0.000 0.526 202 S C 1.211 175.831 174.600 0.034 0.000 0.931 202 S CA 2.161 60.381 58.200 0.034 0.000 3.292 202 S CB -1.209 62.007 63.200 0.026 0.000 2.301 202 S HN 0.931 nan 8.310 nan 0.000 0.562 203 N N 0.000 118.722 118.700 0.037 0.000 1.763 203 N HA 0.000 4.741 4.740 0.001 0.000 0.220 203 N CA 0.000 nan 53.050 nan 0.000 0.885 203 N CB 0.000 nan 38.487 nan 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667