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 3k55_1_J DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.278 176.300 -0.036 0.000 2.045 7 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 7 D CB 0.000 40.800 40.800 0.001 0.000 0.688 8 T N 0.477 115.023 114.554 -0.013 0.000 2.985 8 T HA 0.193 4.544 4.350 0.001 0.000 0.254 8 T C -0.801 173.921 174.700 0.036 0.000 1.021 8 T CA 0.642 62.739 62.100 -0.006 0.000 0.957 8 T CB -0.159 68.722 68.868 0.022 0.000 1.047 8 T HN 0.330 nan 8.240 nan 0.000 0.511 9 D N 1.765 122.194 120.400 0.048 0.000 2.225 9 D HA 0.445 5.085 4.640 0.001 0.000 0.248 9 D C 0.047 176.368 176.300 0.035 0.000 1.096 9 D CA -0.481 53.587 54.000 0.113 0.000 0.863 9 D CB 0.795 41.662 40.800 0.112 0.000 1.156 9 D HN 0.314 nan 8.370 nan 0.000 0.450 10 L N 0.807 122.033 121.223 0.005 0.000 2.440 10 L HA 0.472 4.812 4.340 0.001 0.000 0.262 10 L C 0.621 177.434 176.870 -0.094 0.000 1.072 10 L CA -1.214 53.547 54.840 -0.132 0.000 0.798 10 L CB 0.801 42.663 42.059 -0.328 0.000 1.307 10 L HN 0.272 nan 8.230 nan 0.000 0.475 11 K N 1.831 122.183 120.400 -0.080 0.000 2.484 11 K HA 0.471 4.792 4.320 0.001 0.000 0.226 11 K C -1.278 175.280 176.600 -0.071 0.000 1.031 11 K CA -0.449 55.812 56.287 -0.043 0.000 1.026 11 K CB 0.914 33.422 32.500 0.014 0.000 1.412 11 K HN 0.236 nan 8.250 nan 0.000 0.492 12 L N 1.108 122.249 121.223 -0.136 0.000 2.468 12 L HA 0.437 4.778 4.340 0.001 0.000 0.254 12 L C -0.013 176.794 176.870 -0.106 0.000 1.171 12 L CA -0.755 53.990 54.840 -0.159 0.000 0.809 12 L CB 0.913 42.833 42.059 -0.233 0.000 1.155 12 L HN 0.148 nan 8.230 nan 0.000 0.473 13 V N 0.214 120.044 119.914 -0.139 0.000 2.567 13 V HA 0.343 4.464 4.120 0.001 0.000 0.298 13 V C -0.403 175.589 176.094 -0.171 0.000 1.047 13 V CA -0.506 61.724 62.300 -0.117 0.000 0.880 13 V CB 1.738 33.518 31.823 -0.072 0.000 1.009 13 V HN 0.782 nan 8.190 nan 0.000 0.429 14 S N 3.989 119.618 115.700 -0.118 0.000 2.616 14 S HA 0.666 5.136 4.470 0.001 0.000 0.277 14 S C -0.705 173.887 174.600 -0.012 0.000 1.234 14 S CA -0.241 57.900 58.200 -0.099 0.000 1.028 14 S CB 0.801 63.977 63.200 -0.040 0.000 0.988 14 S HN 0.941 nan 8.310 nan 0.000 0.522 15 H N 3.069 122.059 119.070 -0.133 0.000 3.278 15 H HA 0.172 4.728 4.556 0.001 0.000 0.326 15 H C -1.026 174.313 175.328 0.018 0.000 1.113 15 H CA -0.730 55.288 56.048 -0.050 0.000 1.553 15 H CB 0.405 30.179 29.762 0.020 0.000 1.997 15 H HN 0.688 nan 8.280 nan 0.000 0.456 16 N N 3.948 122.669 118.700 0.034 0.000 2.434 16 N HA -0.054 4.686 4.740 0.001 0.000 0.268 16 N C 0.934 176.277 175.510 -0.279 0.000 1.256 16 N CA 0.526 53.497 53.050 -0.131 0.000 0.914 16 N CB 1.087 39.502 38.487 -0.120 0.000 1.088 16 N HN 0.501 nan 8.380 nan 0.000 0.478 17 V N 2.841 122.591 119.914 -0.274 0.000 3.542 17 V HA 0.199 4.320 4.120 0.001 0.000 0.296 17 V C 0.493 176.540 176.094 -0.078 0.000 1.364 17 V CA -0.451 61.675 62.300 -0.291 0.000 1.118 17 V CB -1.724 29.956 31.823 -0.238 0.000 0.972 17 V HN 0.683 nan 8.190 nan 0.000 0.430 18 Y N 1.642 121.815 120.300 -0.212 0.000 3.108 18 Y HA -0.272 4.279 4.550 0.001 0.000 0.208 18 Y C 0.401 176.203 175.900 -0.163 0.000 1.245 18 Y CA 0.579 58.580 58.100 -0.165 0.000 1.171 18 Y CB -1.262 37.123 38.460 -0.124 0.000 1.331 18 Y HN 0.520 nan 8.280 nan 0.000 0.534 19 M N 3.027 122.464 119.600 -0.272 0.000 3.028 19 M HA 0.267 4.748 4.480 0.001 0.000 0.296 19 M C -0.063 176.123 176.300 -0.190 0.000 1.314 19 M CA -0.203 54.937 55.300 -0.267 0.000 1.383 19 M CB 0.016 32.485 32.600 -0.218 0.000 1.128 19 M HN 0.164 nan 8.290 nan 0.000 0.544 20 L N 0.734 121.746 121.223 -0.352 0.000 2.473 20 L HA 0.129 4.470 4.340 0.001 0.000 0.268 20 L C 1.253 178.105 176.870 -0.031 0.000 1.215 20 L CA -0.116 54.595 54.840 -0.215 0.000 0.823 20 L CB 0.637 42.266 42.059 -0.717 0.000 1.099 20 L HN 0.543 nan 8.230 nan 0.000 0.483 21 S N 0.254 116.009 115.700 0.092 0.000 2.737 21 S HA -0.069 4.401 4.470 0.001 0.000 0.315 21 S C 1.436 176.126 174.600 0.150 0.000 1.236 21 S CA -0.010 58.261 58.200 0.118 0.000 1.093 21 S CB 0.240 63.508 63.200 0.113 0.000 0.832 21 S HN 0.801 nan 8.310 nan 0.000 0.507 22 T N 2.883 117.480 114.554 0.071 0.000 2.977 22 T HA -0.088 4.263 4.350 0.001 0.000 0.271 22 T C 1.609 176.382 174.700 0.123 0.000 1.105 22 T CA 1.315 63.472 62.100 0.096 0.000 1.116 22 T CB -0.338 68.559 68.868 0.048 0.000 0.878 22 T HN 0.453 nan 8.240 nan 0.000 0.509 23 V N 0.855 120.825 119.914 0.093 0.000 2.323 23 V HA 0.018 4.139 4.120 0.001 0.000 0.244 23 V C 2.424 178.524 176.094 0.010 0.000 1.041 23 V CA 1.219 63.553 62.300 0.056 0.000 1.025 23 V CB -0.523 31.323 31.823 0.038 0.000 0.656 23 V HN 0.379 nan 8.190 nan 0.000 0.451 24 L N -1.789 119.422 121.223 -0.020 0.000 2.375 24 L HA 0.133 4.473 4.340 0.001 0.000 0.215 24 L C 0.134 176.722 176.870 -0.471 0.000 1.108 24 L CA 1.100 55.781 54.840 -0.264 0.000 0.830 24 L CB -0.298 41.535 42.059 -0.378 0.000 0.959 24 L HN 0.324 nan 8.230 nan 0.000 0.457 25 Y N -1.280 119.081 120.300 0.102 0.000 2.594 25 Y HA 0.345 4.896 4.550 0.001 0.000 0.338 25 Y C -1.982 174.084 175.900 0.276 0.000 1.019 25 Y CA -1.710 56.523 58.100 0.222 0.000 1.306 25 Y CB 0.921 39.455 38.460 0.123 0.000 1.094 25 Y HN -0.087 nan 8.280 nan 0.000 0.534 26 P HA 0.062 nan 4.420 nan 0.000 0.232 26 P C 0.131 177.536 177.300 0.175 0.000 1.170 26 P CA 0.669 63.891 63.100 0.204 0.000 0.824 26 P CB 0.641 32.411 31.700 0.117 0.000 0.896 27 N N -0.479 118.275 118.700 0.090 0.000 3.131 27 N HA 0.118 4.858 4.740 0.001 0.000 0.312 27 N C -0.700 174.611 175.510 -0.333 0.000 1.433 27 N CA -0.053 52.934 53.050 -0.105 0.000 1.141 27 N CB -0.605 37.770 38.487 -0.186 0.000 1.431 27 N HN 0.219 nan 8.380 nan 0.000 0.523 28 W N -0.951 120.376 121.300 0.045 0.000 2.284 28 W HA 0.296 4.956 4.660 0.001 0.000 0.334 28 W C 1.230 177.765 176.519 0.027 0.000 0.917 28 W CA -0.726 56.636 57.345 0.028 0.000 1.621 28 W CB 0.317 29.786 29.460 0.015 0.000 1.129 28 W HN 0.253 nan 8.180 nan 0.000 0.528 29 G N 1.575 110.492 108.800 0.195 0.000 2.341 29 G HA2 -0.429 3.531 3.960 0.001 0.000 0.292 29 G HA3 -0.429 3.531 3.960 0.001 0.000 0.292 29 G C 0.914 175.896 174.900 0.138 0.000 1.021 29 G CA 0.928 46.128 45.100 0.168 0.000 0.905 29 G HN 0.304 nan 8.290 nan 0.000 0.508 30 Q N -1.417 118.422 119.800 0.065 0.000 2.152 30 Q HA -0.146 4.195 4.340 0.001 0.000 0.206 30 Q C 2.121 178.049 176.000 -0.120 0.000 0.985 30 Q CA 2.352 58.102 55.803 -0.088 0.000 0.863 30 Q CB -0.283 28.297 28.738 -0.263 0.000 0.904 30 Q HN 0.795 nan 8.270 nan 0.000 0.422 31 Y N 0.469 120.803 120.300 0.056 0.000 2.109 31 Y HA -0.143 4.407 4.550 0.001 0.000 0.285 31 Y C 2.043 177.971 175.900 0.045 0.000 1.131 31 Y CA 1.192 59.316 58.100 0.039 0.000 1.121 31 Y CB -0.324 38.160 38.460 0.039 0.000 0.987 31 Y HN -0.017 nan 8.280 nan 0.000 0.495 32 K N 0.038 120.580 120.400 0.237 0.000 2.059 32 K HA -0.252 4.069 4.320 0.001 0.000 0.212 32 K C 2.169 178.847 176.600 0.129 0.000 1.050 32 K CA 1.929 58.312 56.287 0.160 0.000 0.927 32 K CB -0.311 32.274 32.500 0.142 0.000 0.714 32 K HN 0.274 nan 8.250 nan 0.000 0.447 33 R N 0.139 120.709 120.500 0.117 0.000 2.115 33 R HA -0.035 4.305 4.340 0.001 0.000 0.230 33 R C 2.383 178.733 176.300 0.082 0.000 1.111 33 R CA 0.960 57.122 56.100 0.105 0.000 0.976 33 R CB -0.234 30.131 30.300 0.109 0.000 0.870 33 R HN 0.217 nan 8.270 nan 0.000 0.445 34 A N 1.296 124.147 122.820 0.051 0.000 1.972 34 A HA -0.185 4.135 4.320 0.001 0.000 0.219 34 A C 1.428 179.040 177.584 0.046 0.000 1.169 34 A CA 1.678 53.724 52.037 0.016 0.000 0.635 34 A CB -0.238 18.754 19.000 -0.013 0.000 0.810 34 A HN 0.151 nan 8.150 nan 0.000 0.446 35 D N -0.024 120.422 120.400 0.076 0.000 2.103 35 D HA -0.067 4.574 4.640 0.001 0.000 0.199 35 D C 1.945 178.291 176.300 0.077 0.000 0.978 35 D CA 0.822 54.866 54.000 0.073 0.000 0.829 35 D CB -0.394 40.456 40.800 0.084 0.000 0.981 35 D HN 0.402 nan 8.370 nan 0.000 0.464 36 L N 0.663 121.943 121.223 0.094 0.000 2.081 36 L HA -0.182 4.158 4.340 0.001 0.000 0.212 36 L C 2.442 179.376 176.870 0.108 0.000 1.080 36 L CA 0.761 55.664 54.840 0.105 0.000 0.754 36 L CB -0.246 41.885 42.059 0.120 0.000 0.893 36 L HN 0.083 nan 8.230 nan 0.000 0.433 37 I N -0.641 119.998 120.570 0.115 0.000 2.252 37 I HA -0.191 3.980 4.170 0.001 0.000 0.245 37 I C 2.591 178.726 176.117 0.029 0.000 1.102 37 I CA 1.349 62.723 61.300 0.123 0.000 1.385 37 I CB -0.896 37.212 38.000 0.180 0.000 1.064 37 I HN 0.289 nan 8.210 nan 0.000 0.414 38 G N 0.166 108.992 108.800 0.043 0.000 2.462 38 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 38 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 38 G C 1.541 176.452 174.900 0.017 0.000 1.121 38 G CA 0.526 45.646 45.100 0.034 0.000 0.758 38 G HN 0.461 nan 8.290 nan 0.000 0.559 39 Q N 0.252 120.067 119.800 0.025 0.000 2.391 39 Q HA 0.136 4.477 4.340 0.001 0.000 0.211 39 Q C 1.804 177.810 176.000 0.011 0.000 0.908 39 Q CA 0.233 56.053 55.803 0.028 0.000 0.920 39 Q CB 0.309 29.080 28.738 0.056 0.000 1.056 39 Q HN 0.510 nan 8.270 nan 0.000 0.523 40 S N -0.299 115.392 115.700 -0.015 0.000 2.572 40 S HA 0.010 4.480 4.470 0.001 0.000 0.262 40 S C 1.001 175.562 174.600 -0.066 0.000 1.375 40 S CA 0.082 58.267 58.200 -0.025 0.000 0.996 40 S CB 1.028 64.180 63.200 -0.081 0.000 0.892 40 S HN 0.100 nan 8.310 nan 0.000 0.562 41 S N 0.760 116.460 115.700 -0.001 0.000 2.404 41 S HA 0.012 4.482 4.470 0.001 0.000 0.223 41 S C 1.623 176.223 174.600 -0.001 0.000 1.040 41 S CA 0.832 59.038 58.200 0.010 0.000 0.957 41 S CB -0.857 62.375 63.200 0.054 0.000 0.826 41 S HN 0.905 nan 8.310 nan 0.000 0.491 42 Y N 1.506 121.818 120.300 0.020 0.000 2.241 42 Y HA -0.093 4.458 4.550 0.001 0.000 0.286 42 Y C 1.921 177.837 175.900 0.025 0.000 1.166 42 Y CA 0.904 59.005 58.100 0.001 0.000 1.203 42 Y CB -0.538 37.895 38.460 -0.044 0.000 0.977 42 Y HN 0.209 nan 8.280 nan 0.000 0.529 43 I N 0.840 121.033 120.570 -0.628 0.000 3.111 43 I HA 0.001 4.171 4.170 0.001 0.000 0.272 43 I C 0.471 176.591 176.117 0.004 0.000 1.268 43 I CA 0.197 61.266 61.300 -0.386 0.000 1.467 43 I CB -0.467 37.257 38.000 -0.459 0.000 1.087 43 I HN 0.106 nan 8.210 nan 0.000 0.467 44 K N 1.417 121.820 120.400 0.005 0.000 2.118 44 K HA 0.239 4.559 4.320 0.001 0.000 0.264 44 K C 0.209 176.862 176.600 0.089 0.000 1.000 44 K CA -0.390 55.935 56.287 0.064 0.000 0.929 44 K CB 0.416 32.924 32.500 0.014 0.000 1.021 44 K HN 0.046 nan 8.250 nan 0.000 0.463 45 N N 1.300 120.038 118.700 0.064 0.000 2.776 45 N HA -0.166 4.574 4.740 0.001 0.000 0.249 45 N C -1.013 174.561 175.510 0.107 0.000 1.111 45 N CA 0.670 53.751 53.050 0.052 0.000 0.711 45 N CB -1.369 37.141 38.487 0.038 0.000 1.065 45 N HN 0.658 nan 8.380 nan 0.000 0.556 46 N N 0.142 118.973 118.700 0.218 0.000 2.671 46 N HA 0.326 5.067 4.740 0.001 0.000 0.303 46 N C 0.630 176.330 175.510 0.316 0.000 1.277 46 N CA -0.405 52.783 53.050 0.231 0.000 0.933 46 N CB 0.914 39.512 38.487 0.185 0.000 1.190 46 N HN -0.097 nan 8.380 nan 0.000 0.600 47 D N -0.331 120.207 120.400 0.230 0.000 2.431 47 D HA 0.181 4.821 4.640 0.001 0.000 0.227 47 D C -0.125 176.325 176.300 0.249 0.000 1.030 47 D CA 0.797 54.957 54.000 0.266 0.000 0.897 47 D CB 1.118 41.973 40.800 0.091 0.000 1.058 47 D HN 0.086 nan 8.370 nan 0.000 0.500 48 V N 1.042 120.987 119.914 0.051 0.000 2.932 48 V HA 0.392 4.513 4.120 0.001 0.000 0.307 48 V C -0.664 175.275 176.094 -0.258 0.000 1.147 48 V CA -0.847 61.401 62.300 -0.087 0.000 0.951 48 V CB 3.123 34.868 31.823 -0.130 0.000 1.031 48 V HN -0.277 nan 8.190 nan 0.000 0.426 49 V N 5.175 124.850 119.914 -0.398 0.000 2.540 49 V HA 0.555 4.676 4.120 0.001 0.000 0.302 49 V C -0.444 175.358 176.094 -0.486 0.000 1.035 49 V CA -0.430 61.554 62.300 -0.528 0.000 0.873 49 V CB 1.996 33.341 31.823 -0.798 0.000 0.992 49 V HN 0.694 nan 8.190 nan 0.000 0.428 50 I N 4.900 125.208 120.570 -0.437 0.000 2.336 50 I HA 0.479 4.650 4.170 0.001 0.000 0.292 50 I C -0.810 175.076 176.117 -0.385 0.000 0.991 50 I CA -0.178 60.957 61.300 -0.275 0.000 1.227 50 I CB 1.276 39.212 38.000 -0.107 0.000 1.366 50 I HN 0.395 nan 8.210 nan 0.000 0.466 51 F N 4.412 124.355 119.950 -0.011 0.000 2.483 51 F HA 0.509 5.037 4.527 0.001 0.000 0.329 51 F C 0.438 176.190 175.800 -0.080 0.000 1.064 51 F CA -0.543 57.429 58.000 -0.046 0.000 0.986 51 F CB 1.246 40.208 39.000 -0.064 0.000 1.218 51 F HN 0.402 nan 8.300 nan 0.000 0.484 52 N N -0.143 118.594 118.700 0.062 0.000 2.509 52 N HA 0.210 4.951 4.740 0.001 0.000 0.280 52 N C -0.873 174.431 175.510 -0.344 0.000 1.306 52 N CA -0.720 52.236 53.050 -0.156 0.000 0.782 52 N CB 1.665 39.995 38.487 -0.261 0.000 1.493 52 N HN 0.595 nan 8.380 nan 0.000 0.498 53 E N -0.231 119.611 120.200 -0.597 0.000 2.325 53 E HA -0.243 4.108 4.350 0.001 0.000 0.232 53 E C -0.607 175.464 176.600 -0.881 0.000 1.276 53 E CA 0.350 56.136 56.400 -1.023 0.000 0.717 53 E CB -0.992 28.454 29.700 -0.422 0.000 1.192 53 E HN 0.514 nan 8.360 nan 0.000 0.380 54 A N 0.312 122.731 122.820 -0.670 0.000 3.168 54 A HA 0.354 4.675 4.320 0.001 0.000 0.260 54 A C 0.576 177.994 177.584 -0.276 0.000 1.598 54 A CA -0.357 51.451 52.037 -0.381 0.000 1.285 54 A CB -0.366 18.492 19.000 -0.237 0.000 1.149 54 A HN 0.224 nan 8.150 nan 0.000 0.630 55 F N 0.087 119.998 119.950 -0.065 0.000 2.147 55 F HA 0.035 4.563 4.527 0.001 0.000 0.291 55 F C 1.186 176.959 175.800 -0.045 0.000 1.093 55 F CA 0.419 58.396 58.000 -0.039 0.000 1.263 55 F CB -0.511 38.460 39.000 -0.048 0.000 1.036 55 F HN 0.477 nan 8.300 nan 0.000 0.481 56 D N 0.670 121.128 120.400 0.098 0.000 2.450 56 D HA -0.027 4.614 4.640 0.001 0.000 0.247 56 D C 1.108 177.413 176.300 0.008 0.000 1.162 56 D CA 0.159 54.175 54.000 0.026 0.000 0.879 56 D CB 0.438 41.194 40.800 -0.073 0.000 1.163 56 D HN -0.047 nan 8.370 nan 0.000 0.472 57 N N 3.215 121.940 118.700 0.042 0.000 2.061 57 N HA -0.150 4.590 4.740 0.001 0.000 0.193 57 N C 1.804 177.342 175.510 0.047 0.000 1.030 57 N CA 1.353 54.431 53.050 0.047 0.000 0.856 57 N CB -0.723 37.801 38.487 0.060 0.000 1.023 57 N HN 0.597 nan 8.380 nan 0.000 0.424 58 G N 0.746 109.596 108.800 0.083 0.000 2.524 58 G HA2 -0.135 3.826 3.960 0.001 0.000 0.215 58 G HA3 -0.135 3.826 3.960 0.001 0.000 0.215 58 G C 1.675 176.669 174.900 0.157 0.000 1.239 58 G CA 1.663 46.882 45.100 0.198 0.000 0.798 58 G HN 0.474 nan 8.290 nan 0.000 0.557 59 A N 0.284 123.040 122.820 -0.106 0.000 1.940 59 A HA -0.044 4.277 4.320 0.001 0.000 0.219 59 A C 2.659 180.173 177.584 -0.116 0.000 1.176 59 A CA 2.354 54.270 52.037 -0.203 0.000 0.631 59 A CB -0.817 17.902 19.000 -0.468 0.000 0.814 59 A HN 0.340 nan 8.150 nan 0.000 0.446 60 S N -0.506 115.129 115.700 -0.108 0.000 2.368 60 S HA -0.241 4.230 4.470 0.001 0.000 0.226 60 S C 1.819 176.363 174.600 -0.093 0.000 1.044 60 S CA 1.954 60.085 58.200 -0.114 0.000 1.062 60 S CB -0.454 62.711 63.200 -0.058 0.000 0.931 60 S HN 0.707 nan 8.310 nan 0.000 0.440 61 D N 0.323 120.705 120.400 -0.029 0.000 2.097 61 D HA -0.072 4.569 4.640 0.001 0.000 0.197 61 D C 2.013 178.308 176.300 -0.010 0.000 0.984 61 D CA 1.087 55.079 54.000 -0.013 0.000 0.826 61 D CB -0.182 40.630 40.800 0.021 0.000 0.973 61 D HN 0.098 nan 8.370 nan 0.000 0.460 62 K N 0.196 120.615 120.400 0.032 0.000 2.059 62 K HA -0.172 4.149 4.320 0.001 0.000 0.212 62 K C 1.949 178.543 176.600 -0.010 0.000 1.050 62 K CA 1.019 57.335 56.287 0.049 0.000 0.927 62 K CB -0.806 31.782 32.500 0.146 0.000 0.714 62 K HN 0.172 nan 8.250 nan 0.000 0.447 63 L N 0.526 121.703 121.223 -0.077 0.000 1.973 63 L HA -0.053 4.287 4.340 0.001 0.000 0.208 63 L C 2.036 178.817 176.870 -0.148 0.000 1.073 63 L CA 1.704 56.448 54.840 -0.160 0.000 0.746 63 L CB -0.814 41.040 42.059 -0.341 0.000 0.891 63 L HN 0.298 nan 8.230 nan 0.000 0.433 64 L N -0.722 120.401 121.223 -0.168 0.000 2.137 64 L HA -0.273 4.068 4.340 0.001 0.000 0.213 64 L C 2.715 179.575 176.870 -0.016 0.000 1.085 64 L CA 1.550 56.340 54.840 -0.083 0.000 0.760 64 L CB -0.767 41.252 42.059 -0.068 0.000 0.893 64 L HN 0.472 nan 8.230 nan 0.000 0.434 65 S N 0.037 115.725 115.700 -0.020 0.000 2.345 65 S HA -0.149 4.322 4.470 0.001 0.000 0.220 65 S C 1.768 176.378 174.600 0.016 0.000 1.031 65 S CA 1.452 59.652 58.200 -0.001 0.000 0.996 65 S CB -0.144 63.055 63.200 -0.001 0.000 0.882 65 S HN 0.453 nan 8.310 nan 0.000 0.445 66 N N 1.463 120.172 118.700 0.016 0.000 2.091 66 N HA -0.120 4.620 4.740 0.001 0.000 0.193 66 N C 1.541 177.088 175.510 0.061 0.000 1.021 66 N CA 1.779 54.849 53.050 0.032 0.000 0.862 66 N CB -0.829 37.676 38.487 0.030 0.000 1.018 66 N HN 0.553 nan 8.380 nan 0.000 0.429 67 V N -1.865 118.106 119.914 0.096 0.000 3.577 67 V HA 0.245 4.365 4.120 0.001 0.000 0.294 67 V C 1.697 177.914 176.094 0.204 0.000 1.317 67 V CA 0.280 62.697 62.300 0.195 0.000 1.169 67 V CB -0.408 31.583 31.823 0.279 0.000 1.011 67 V HN 0.060 nan 8.190 nan 0.000 0.426 68 K N 0.825 121.286 120.400 0.102 0.000 2.155 68 K HA -0.048 4.273 4.320 0.001 0.000 0.203 68 K C 2.116 178.736 176.600 0.033 0.000 1.052 68 K CA 1.037 57.365 56.287 0.068 0.000 0.948 68 K CB -0.013 32.498 32.500 0.017 0.000 0.728 68 K HN 0.481 nan 8.250 nan 0.000 0.448 69 K N 0.527 120.935 120.400 0.013 0.000 2.009 69 K HA -0.232 4.089 4.320 0.001 0.000 0.210 69 K C 2.078 178.634 176.600 -0.073 0.000 1.049 69 K CA 1.886 58.155 56.287 -0.030 0.000 0.929 69 K CB -0.077 32.407 32.500 -0.028 0.000 0.714 69 K HN 0.319 nan 8.250 nan 0.000 0.440 70 E N -0.385 119.747 120.200 -0.114 0.000 2.170 70 E HA -0.080 4.271 4.350 0.001 0.000 0.191 70 E C -0.232 176.077 176.600 -0.486 0.000 0.981 70 E CA 0.432 56.627 56.400 -0.342 0.000 0.830 70 E CB 0.332 29.740 29.700 -0.487 0.000 0.775 70 E HN 0.241 nan 8.360 nan 0.000 0.470 71 Y N -0.229 120.097 120.300 0.044 0.000 2.915 71 Y HA 0.308 4.859 4.550 0.001 0.000 0.350 71 Y C -2.111 173.839 175.900 0.083 0.000 1.061 71 Y CA -2.493 55.659 58.100 0.086 0.000 1.179 71 Y CB 1.187 39.703 38.460 0.092 0.000 1.180 71 Y HN 0.109 nan 8.280 nan 0.000 0.605 72 P HA -0.168 nan 4.420 nan 0.000 0.215 72 P C -0.453 176.780 177.300 -0.112 0.000 1.153 72 P CA 1.509 64.572 63.100 -0.062 0.000 0.853 72 P CB 0.100 31.642 31.700 -0.263 0.000 0.788 73 Y N 0.276 120.608 120.300 0.052 0.000 2.452 73 Y HA 0.294 4.845 4.550 0.001 0.000 0.348 73 Y C 1.094 177.017 175.900 0.038 0.000 0.985 73 Y CA -0.250 57.871 58.100 0.035 0.000 1.214 73 Y CB 0.114 38.597 38.460 0.039 0.000 1.136 73 Y HN -0.011 nan 8.280 nan 0.000 0.523 74 Q N 1.143 121.002 119.800 0.098 0.000 2.496 74 Q HA 0.579 4.919 4.340 0.001 0.000 0.286 74 Q C -0.554 175.422 176.000 -0.039 0.000 1.103 74 Q CA -1.236 54.596 55.803 0.049 0.000 0.813 74 Q CB 2.510 31.264 28.738 0.027 0.000 1.444 74 Q HN 0.687 nan 8.270 nan 0.000 0.443 75 T N -2.460 112.049 114.554 -0.076 0.000 2.950 75 T HA 0.681 5.032 4.350 0.001 0.000 0.288 75 T C -2.508 171.984 174.700 -0.347 0.000 1.035 75 T CA -2.027 59.902 62.100 -0.285 0.000 1.028 75 T CB 1.266 70.030 68.868 -0.174 0.000 1.109 75 T HN 0.189 nan 8.240 nan 0.000 0.514 76 P HA 0.319 nan 4.420 nan 0.000 0.275 76 P C -0.679 176.658 177.300 0.061 0.000 1.270 76 P CA -0.701 62.175 63.100 -0.374 0.000 0.791 76 P CB 0.221 31.549 31.700 -0.620 0.000 1.089 77 V N 1.587 121.617 119.914 0.194 0.000 2.488 77 V HA 0.034 4.154 4.120 0.001 0.000 0.277 77 V C 0.630 176.987 176.094 0.437 0.000 1.046 77 V CA -0.530 61.933 62.300 0.272 0.000 0.986 77 V CB 0.358 32.273 31.823 0.152 0.000 0.989 77 V HN 0.395 nan 8.190 nan 0.000 0.475 78 L N 6.080 127.539 121.223 0.394 0.000 2.653 78 L HA 0.287 4.628 4.340 0.001 0.000 0.288 78 L C 1.293 178.242 176.870 0.133 0.000 1.243 78 L CA 1.725 56.669 54.840 0.174 0.000 0.906 78 L CB -0.299 41.776 42.059 0.026 0.000 1.154 78 L HN 1.039 nan 8.230 nan 0.000 0.498 79 G N 3.408 112.245 108.800 0.061 0.000 2.166 79 G HA2 -0.401 3.560 3.960 0.001 0.000 0.260 79 G HA3 -0.401 3.560 3.960 0.001 0.000 0.260 79 G C 1.236 176.264 174.900 0.213 0.000 0.986 79 G CA 0.893 46.077 45.100 0.140 0.000 0.683 79 G HN 0.896 nan 8.290 nan 0.000 0.527 80 R N 0.437 121.109 120.500 0.286 0.000 2.057 80 R HA 0.317 4.657 4.340 0.001 0.000 0.224 80 R C 1.620 178.092 176.300 0.288 0.000 1.136 80 R CA 1.777 58.020 56.100 0.238 0.000 0.968 80 R CB 0.002 30.427 30.300 0.209 0.000 0.863 80 R HN 0.855 nan 8.270 nan 0.000 0.433 81 S N -1.962 113.954 115.700 0.360 0.000 2.671 81 S HA 0.165 4.636 4.470 0.001 0.000 0.277 81 S C -0.157 174.598 174.600 0.257 0.000 1.165 81 S CA -0.971 57.417 58.200 0.313 0.000 0.822 81 S CB 1.764 65.081 63.200 0.195 0.000 1.150 81 S HN 0.259 nan 8.310 nan 0.000 0.479 82 Q N 0.636 120.468 119.800 0.053 0.000 2.360 82 Q HA 0.235 4.576 4.340 0.001 0.000 0.202 82 Q C -0.118 175.965 176.000 0.139 0.000 0.915 82 Q CA 0.088 55.854 55.803 -0.062 0.000 0.943 82 Q CB 0.212 28.780 28.738 -0.284 0.000 1.064 82 Q HN 0.663 nan 8.270 nan 0.000 0.511 83 S N -0.166 115.619 115.700 0.142 0.000 2.562 83 S HA 0.515 4.986 4.470 0.001 0.000 0.275 83 S C 1.042 175.630 174.600 -0.020 0.000 1.281 83 S CA -0.035 58.204 58.200 0.065 0.000 1.045 83 S CB 1.454 64.672 63.200 0.029 0.000 0.962 83 S HN 0.489 nan 8.310 nan 0.000 0.503 84 G N 0.758 109.516 108.800 -0.071 0.000 2.176 84 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 84 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 84 G C -0.379 174.345 174.900 -0.294 0.000 0.979 84 G CA -0.375 44.594 45.100 -0.219 0.000 0.641 84 G HN 0.647 nan 8.290 nan 0.000 0.530 85 W N 0.709 122.007 121.300 -0.004 0.000 2.433 85 W HA 0.639 5.299 4.660 0.001 0.000 0.315 85 W C 0.696 177.223 176.519 0.012 0.000 1.087 85 W CA -0.757 56.590 57.345 0.003 0.000 1.205 85 W CB 1.174 30.616 29.460 -0.031 0.000 1.288 85 W HN -0.083 nan 8.180 nan 0.000 0.504 86 D N 1.320 121.900 120.400 0.301 0.000 2.264 86 D HA -0.079 4.561 4.640 0.001 0.000 0.208 86 D C 0.213 176.619 176.300 0.176 0.000 0.966 86 D CA 1.435 55.556 54.000 0.202 0.000 0.864 86 D CB 0.349 41.271 40.800 0.203 0.000 0.933 86 D HN 0.233 nan 8.370 nan 0.000 0.499 87 K N -1.298 119.219 120.400 0.195 0.000 2.589 87 K HA 0.242 4.563 4.320 0.001 0.000 0.265 87 K C -1.688 174.911 176.600 -0.002 0.000 0.935 87 K CA -0.403 55.943 56.287 0.099 0.000 0.850 87 K CB 1.857 34.432 32.500 0.125 0.000 1.372 87 K HN -0.292 nan 8.250 nan 0.000 0.420 88 T N 3.098 117.596 114.554 -0.094 0.000 3.009 88 T HA 0.230 4.580 4.350 0.001 0.000 0.346 88 T C -1.028 173.538 174.700 -0.222 0.000 1.092 88 T CA -0.784 61.166 62.100 -0.250 0.000 1.080 88 T CB 0.523 69.176 68.868 -0.359 0.000 1.037 88 T HN 0.573 nan 8.240 nan 0.000 0.487 89 E N 1.814 121.863 120.200 -0.253 0.000 2.299 89 E HA 0.811 5.161 4.350 0.001 0.000 0.260 89 E C 0.414 176.674 176.600 -0.566 0.000 0.944 89 E CA -1.319 54.924 56.400 -0.263 0.000 0.815 89 E CB 1.750 31.398 29.700 -0.088 0.000 1.252 89 E HN 0.672 nan 8.360 nan 0.000 0.418 90 G N 0.367 108.853 108.800 -0.524 0.000 2.660 90 G HA2 -0.239 3.721 3.960 0.001 0.000 0.215 90 G HA3 -0.239 3.721 3.960 0.001 0.000 0.215 90 G C -0.306 174.450 174.900 -0.240 0.000 1.345 90 G CA -0.211 44.541 45.100 -0.580 0.000 0.877 90 G HN 0.466 nan 8.290 nan 0.000 0.549 91 S N 0.503 116.115 115.700 -0.146 0.000 3.811 91 S HA 0.292 4.762 4.470 0.001 0.000 0.205 91 S C 0.211 174.780 174.600 -0.051 0.000 1.445 91 S CA 0.081 58.247 58.200 -0.058 0.000 1.097 91 S CB -0.418 62.771 63.200 -0.018 0.000 1.350 91 S HN 0.744 nan 8.310 nan 0.000 0.471 92 Y N 2.422 122.622 120.300 -0.167 0.000 2.620 92 Y HA 0.210 4.761 4.550 0.001 0.000 0.330 92 Y C 0.435 176.282 175.900 -0.089 0.000 1.186 92 Y CA 0.364 58.376 58.100 -0.147 0.000 1.467 92 Y CB 0.324 38.679 38.460 -0.174 0.000 1.262 92 Y HN 0.272 nan 8.280 nan 0.000 0.550 93 S N 3.444 118.744 115.700 -0.667 0.000 2.513 93 S HA 0.387 4.858 4.470 0.001 0.000 0.299 93 S C 0.287 174.488 174.600 -0.665 0.000 1.087 93 S CA -0.540 57.382 58.200 -0.464 0.000 1.012 93 S CB 1.710 64.762 63.200 -0.247 0.000 1.044 93 S HN 0.821 nan 8.310 nan 0.000 0.485 94 S N 1.590 117.122 115.700 -0.280 0.000 2.458 94 S HA -0.003 4.467 4.470 0.001 0.000 0.223 94 S C 1.651 176.184 174.600 -0.111 0.000 1.019 94 S CA 1.047 59.164 58.200 -0.139 0.000 0.937 94 S CB -0.039 63.189 63.200 0.047 0.000 0.788 94 S HN 0.937 nan 8.310 nan 0.000 0.511 95 T N 0.861 115.351 114.554 -0.107 0.000 3.235 95 T HA 0.285 4.635 4.350 0.001 0.000 0.251 95 T C 0.386 175.030 174.700 -0.093 0.000 1.060 95 T CA -0.356 61.698 62.100 -0.077 0.000 0.949 95 T CB -0.785 68.050 68.868 -0.055 0.000 1.020 95 T HN 0.130 nan 8.240 nan 0.000 0.564 96 V N -1.792 118.046 119.914 -0.126 0.000 2.837 96 V HA 0.892 5.013 4.120 0.001 0.000 0.310 96 V C 1.712 177.743 176.094 -0.105 0.000 1.059 96 V CA -0.676 61.552 62.300 -0.121 0.000 1.004 96 V CB 0.550 32.288 31.823 -0.142 0.000 1.045 96 V HN 0.194 nan 8.190 nan 0.000 0.465 97 A N 1.239 123.995 122.820 -0.107 0.000 1.845 97 A HA 0.034 4.355 4.320 0.001 0.000 0.215 97 A C 1.180 178.708 177.584 -0.094 0.000 1.195 97 A CA 1.864 53.839 52.037 -0.102 0.000 0.616 97 A CB -0.450 18.473 19.000 -0.130 0.000 0.832 97 A HN 1.001 nan 8.150 nan 0.000 0.443 98 E N -0.825 119.303 120.200 -0.120 0.000 2.339 98 E HA 0.451 4.802 4.350 0.001 0.000 0.262 98 E C -0.969 175.609 176.600 -0.036 0.000 0.934 98 E CA -0.379 55.956 56.400 -0.107 0.000 0.802 98 E CB 1.295 30.825 29.700 -0.284 0.000 1.275 98 E HN 0.486 nan 8.360 nan 0.000 0.427 99 D N -0.414 120.037 120.400 0.086 0.000 2.469 99 D HA 0.307 4.947 4.640 0.001 0.000 0.278 99 D C 1.020 177.479 176.300 0.265 0.000 1.231 99 D CA -0.300 53.789 54.000 0.149 0.000 1.075 99 D CB 0.075 40.988 40.800 0.189 0.000 1.121 99 D HN 0.457 nan 8.370 nan 0.000 0.571 100 G N -2.522 106.416 108.800 0.231 0.000 2.712 100 G HA2 0.297 4.258 3.960 0.001 0.000 0.212 100 G HA3 0.297 4.258 3.960 0.001 0.000 0.212 100 G C 1.205 176.293 174.900 0.313 0.000 1.142 100 G CA 0.039 45.292 45.100 0.255 0.000 0.789 100 G HN 1.106 nan 8.290 nan 0.000 0.535 101 G N -1.053 107.870 108.800 0.206 0.000 2.203 101 G HA2 -0.202 3.759 3.960 0.001 0.000 0.263 101 G HA3 -0.202 3.759 3.960 0.001 0.000 0.263 101 G C 0.023 174.858 174.900 -0.108 0.000 1.012 101 G CA 0.405 45.377 45.100 -0.214 0.000 0.749 101 G HN 0.792 nan 8.290 nan 0.000 0.512 102 V N -0.102 119.852 119.914 0.067 0.000 2.495 102 V HA 0.904 5.025 4.120 0.001 0.000 0.298 102 V C 0.370 176.572 176.094 0.180 0.000 1.031 102 V CA -0.032 62.340 62.300 0.119 0.000 0.871 102 V CB 1.639 33.549 31.823 0.145 0.000 0.988 102 V HN 1.383 nan 8.190 nan 0.000 0.432 103 A N 5.419 128.363 122.820 0.206 0.000 2.572 103 A HA 0.929 5.249 4.320 0.001 0.000 0.295 103 A C -1.354 176.366 177.584 0.226 0.000 1.072 103 A CA -0.525 51.653 52.037 0.236 0.000 0.691 103 A CB 1.587 20.705 19.000 0.197 0.000 1.291 103 A HN 0.697 nan 8.150 nan 0.000 0.404 104 I N 1.797 122.475 120.570 0.180 0.000 2.436 104 I HA 0.528 4.699 4.170 0.001 0.000 0.289 104 I C -0.054 176.120 176.117 0.095 0.000 1.010 104 I CA -0.996 60.366 61.300 0.103 0.000 1.098 104 I CB 1.942 39.993 38.000 0.084 0.000 1.266 104 I HN 0.640 nan 8.210 nan 0.000 0.434 105 V N 2.376 122.324 119.914 0.057 0.000 3.096 105 V HA 0.899 5.020 4.120 0.001 0.000 0.319 105 V C -0.304 175.831 176.094 0.068 0.000 1.103 105 V CA -0.429 61.924 62.300 0.088 0.000 1.016 105 V CB 1.905 33.802 31.823 0.123 0.000 1.090 105 V HN 0.785 nan 8.190 nan 0.000 0.449 106 S N 0.012 115.852 115.700 0.234 0.000 2.542 106 S HA 0.394 4.864 4.470 0.001 0.000 0.276 106 S C 0.120 174.980 174.600 0.433 0.000 1.148 106 S CA -0.125 58.253 58.200 0.298 0.000 0.886 106 S CB 1.989 65.286 63.200 0.162 0.000 1.109 106 S HN 1.085 nan 8.310 nan 0.000 0.458 107 K N 2.232 122.891 120.400 0.431 0.000 2.103 107 K HA 0.118 4.439 4.320 0.001 0.000 0.204 107 K C -0.266 176.298 176.600 -0.061 0.000 1.052 107 K CA 1.207 57.581 56.287 0.144 0.000 0.945 107 K CB -0.070 32.446 32.500 0.026 0.000 0.722 107 K HN 0.657 nan 8.250 nan 0.000 0.443 108 Y N 0.428 120.651 120.300 -0.128 0.000 2.488 108 Y HA 0.326 4.877 4.550 0.001 0.000 0.325 108 Y C -2.121 173.302 175.900 -0.795 0.000 1.204 108 Y CA -3.378 54.498 58.100 -0.374 0.000 1.229 108 Y CB 0.721 39.049 38.460 -0.220 0.000 1.274 108 Y HN -0.060 nan 8.280 nan 0.000 0.493 109 P HA 0.045 nan 4.420 nan 0.000 0.265 109 P C -0.701 176.409 177.300 -0.317 0.000 1.193 109 P CA 0.423 62.916 63.100 -1.011 0.000 0.765 109 P CB 0.382 31.826 31.700 -0.427 0.000 0.823 110 I N 4.124 124.650 120.570 -0.072 0.000 2.281 110 I HA 0.127 4.297 4.170 0.001 0.000 0.293 110 I C 1.454 177.591 176.117 0.034 0.000 1.085 110 I CA -0.076 61.228 61.300 0.008 0.000 1.257 110 I CB 0.545 38.591 38.000 0.077 0.000 1.430 110 I HN 0.310 nan 8.210 nan 0.000 0.489 111 K N 4.026 124.427 120.400 0.003 0.000 2.296 111 K HA 0.053 4.374 4.320 0.001 0.000 0.200 111 K C 0.482 177.129 176.600 0.079 0.000 1.048 111 K CA 0.783 57.092 56.287 0.038 0.000 0.966 111 K CB 0.361 32.874 32.500 0.021 0.000 0.754 111 K HN 0.554 nan 8.250 nan 0.000 0.466 112 E N 0.951 121.204 120.200 0.089 0.000 2.335 112 E HA 0.118 4.469 4.350 0.001 0.000 0.280 112 E C -1.845 174.865 176.600 0.182 0.000 0.918 112 E CA -0.727 55.775 56.400 0.170 0.000 0.765 112 E CB 1.358 31.219 29.700 0.268 0.000 1.218 112 E HN -0.045 nan 8.360 nan 0.000 0.425 113 K N 4.909 125.460 120.400 0.253 0.000 2.507 113 K HA 0.583 4.904 4.320 0.001 0.000 0.252 113 K C -0.864 176.052 176.600 0.526 0.000 0.943 113 K CA -0.732 55.765 56.287 0.351 0.000 0.808 113 K CB 1.461 34.110 32.500 0.247 0.000 1.142 113 K HN 0.354 nan 8.250 nan 0.000 0.426 114 I N 2.993 123.890 120.570 0.544 0.000 2.582 114 I HA 0.176 4.347 4.170 0.001 0.000 0.292 114 I C -0.478 175.603 176.117 -0.061 0.000 1.066 114 I CA -0.972 60.528 61.300 0.334 0.000 1.053 114 I CB 2.534 40.788 38.000 0.422 0.000 1.241 114 I HN 0.740 nan 8.210 nan 0.000 0.421 115 Q N 5.281 124.761 119.800 -0.533 0.000 2.248 115 Q HA 0.555 4.896 4.340 0.001 0.000 0.263 115 Q C -1.163 174.415 176.000 -0.703 0.000 1.007 115 Q CA -0.717 54.540 55.803 -0.909 0.000 0.877 115 Q CB 2.848 30.625 28.738 -1.602 0.000 1.315 115 Q HN 0.581 nan 8.270 nan 0.000 0.454 116 H N 0.959 119.432 119.070 -0.995 0.000 3.149 116 H HA 0.316 4.873 4.556 0.001 0.000 0.334 116 H C -1.915 172.896 175.328 -0.862 0.000 1.000 116 H CA -0.435 55.024 56.048 -0.981 0.000 1.415 116 H CB 1.747 30.503 29.762 -1.677 0.000 1.819 116 H HN 0.558 nan 8.280 nan 0.000 0.486 117 V N 6.647 126.249 119.914 -0.520 0.000 2.432 117 V HA 0.144 4.264 4.120 0.001 0.000 0.275 117 V C 0.289 176.303 176.094 -0.134 0.000 1.043 117 V CA -0.471 61.635 62.300 -0.324 0.000 0.925 117 V CB 0.161 31.873 31.823 -0.185 0.000 0.985 117 V HN 0.456 nan 8.190 nan 0.000 0.466 118 F N 4.017 124.031 119.950 0.108 0.000 2.602 118 F HA 0.101 4.628 4.527 0.001 0.000 0.367 118 F C 1.570 177.416 175.800 0.078 0.000 1.126 118 F CA 0.061 58.158 58.000 0.161 0.000 1.321 118 F CB 0.252 39.322 39.000 0.117 0.000 1.094 118 F HN 0.496 nan 8.300 nan 0.000 0.594 119 K N 0.674 121.260 120.400 0.310 0.000 2.167 119 K HA 0.024 4.344 4.320 0.001 0.000 0.203 119 K C 0.414 177.089 176.600 0.124 0.000 1.052 119 K CA 0.761 57.142 56.287 0.157 0.000 0.956 119 K CB -0.013 32.568 32.500 0.135 0.000 0.735 119 K HN 0.501 nan 8.250 nan 0.000 0.451 120 S N 0.339 116.117 115.700 0.130 0.000 2.585 120 S HA 0.571 5.042 4.470 0.001 0.000 0.277 120 S C 0.044 174.690 174.600 0.077 0.000 1.241 120 S CA -0.857 57.385 58.200 0.070 0.000 1.041 120 S CB 1.920 65.127 63.200 0.013 0.000 0.987 120 S HN 0.336 nan 8.310 nan 0.000 0.512 121 G N -0.002 108.837 108.800 0.066 0.000 2.761 121 G HA2 0.461 4.422 3.960 0.001 0.000 0.296 121 G HA3 0.461 4.422 3.960 0.001 0.000 0.296 121 G C -1.042 173.904 174.900 0.076 0.000 1.416 121 G CA -0.515 44.626 45.100 0.067 0.000 1.105 121 G HN 0.862 nan 8.290 nan 0.000 0.565 122 c N 1.469 120.117 118.600 0.079 0.000 2.382 122 c HA 0.828 5.399 4.570 0.001 0.000 0.363 122 c C 1.584 175.729 174.090 0.091 0.000 1.213 122 c CA 0.580 56.969 56.329 0.101 0.000 2.363 122 c CB 0.205 42.782 42.510 0.110 0.000 2.397 122 c HN 1.170 nan 8.230 nan 0.000 0.573 123 G N 2.210 111.068 108.800 0.097 0.000 2.460 123 G HA2 0.194 4.155 3.960 0.001 0.000 0.230 123 G HA3 0.194 4.155 3.960 0.001 0.000 0.230 123 G C 0.316 175.375 174.900 0.265 0.000 1.248 123 G CA 0.803 45.993 45.100 0.150 0.000 0.863 123 G HN 1.109 nan 8.290 nan 0.000 0.549 124 F N -0.537 119.406 119.950 -0.011 0.000 2.574 124 F HA -0.278 4.249 4.527 0.001 0.000 0.630 124 F C 1.726 177.507 175.800 -0.032 0.000 0.496 124 F CA 2.227 60.218 58.000 -0.015 0.000 0.836 124 F CB -0.742 38.257 39.000 -0.002 0.000 1.679 124 F HN 0.547 nan 8.300 nan 0.000 0.260 125 D N -0.393 120.096 120.400 0.149 0.000 2.367 125 D HA 0.038 4.679 4.640 0.001 0.000 0.207 125 D C 1.697 178.015 176.300 0.031 0.000 1.034 125 D CA 1.047 55.084 54.000 0.063 0.000 0.861 125 D CB -0.204 40.632 40.800 0.060 0.000 0.943 125 D HN 0.508 nan 8.370 nan 0.000 0.515 126 N N -0.009 118.711 118.700 0.033 0.000 2.325 126 N HA -0.110 4.631 4.740 0.001 0.000 0.182 126 N C 0.259 175.756 175.510 -0.021 0.000 1.088 126 N CA 0.203 53.266 53.050 0.021 0.000 0.879 126 N CB 0.052 38.563 38.487 0.039 0.000 0.983 126 N HN -0.147 nan 8.380 nan 0.000 0.471 127 D N 1.221 121.588 120.400 -0.054 0.000 2.977 127 D HA 0.081 4.721 4.640 0.001 0.000 0.241 127 D C -0.680 175.557 176.300 -0.106 0.000 1.206 127 D CA 0.018 53.960 54.000 -0.096 0.000 0.902 127 D CB -0.561 40.149 40.800 -0.149 0.000 1.131 127 D HN 0.399 nan 8.370 nan 0.000 0.447 128 S N -0.444 115.208 115.700 -0.080 0.000 2.615 128 S HA 0.296 4.766 4.470 0.001 0.000 0.268 128 S C -0.487 174.079 174.600 -0.055 0.000 1.146 128 S CA -1.058 57.095 58.200 -0.079 0.000 0.818 128 S CB 0.699 63.849 63.200 -0.083 0.000 1.111 128 S HN -0.030 nan 8.310 nan 0.000 0.465 129 N N 1.203 119.869 118.700 -0.056 0.000 2.758 129 N HA 0.260 5.001 4.740 0.001 0.000 0.293 129 N C -0.678 174.820 175.510 -0.021 0.000 1.273 129 N CA -0.140 52.864 53.050 -0.076 0.000 1.022 129 N CB 0.051 38.455 38.487 -0.138 0.000 1.334 129 N HN 0.486 nan 8.380 nan 0.000 0.519 130 K N -0.034 120.400 120.400 0.056 0.000 2.436 130 K HA 0.338 4.659 4.320 0.001 0.000 0.275 130 K C 0.875 177.446 176.600 -0.047 0.000 0.999 130 K CA 0.147 56.505 56.287 0.118 0.000 0.980 130 K CB 0.643 33.270 32.500 0.211 0.000 0.919 130 K HN 0.338 nan 8.250 nan 0.000 0.484 131 G N 1.558 110.165 108.800 -0.322 0.000 2.435 131 G HA2 0.376 4.337 3.960 0.001 0.000 0.228 131 G HA3 0.376 4.337 3.960 0.001 0.000 0.228 131 G C -1.820 172.696 174.900 -0.640 0.000 1.198 131 G CA -0.774 43.572 45.100 -1.255 0.000 0.948 131 G HN 0.545 nan 8.290 nan 0.000 0.487 132 F N -1.043 118.552 119.950 -0.591 0.000 2.626 132 F HA 0.861 5.389 4.527 0.001 0.000 0.311 132 F C -0.988 174.675 175.800 -0.230 0.000 1.088 132 F CA -1.489 56.346 58.000 -0.274 0.000 0.949 132 F CB 1.882 40.760 39.000 -0.203 0.000 1.322 132 F HN 0.417 nan 8.300 nan 0.000 0.461 133 V N 2.538 122.515 119.914 0.106 0.000 2.495 133 V HA 0.368 4.489 4.120 0.001 0.000 0.298 133 V C -1.333 174.937 176.094 0.294 0.000 1.031 133 V CA -0.777 61.577 62.300 0.090 0.000 0.871 133 V CB 1.426 33.377 31.823 0.215 0.000 0.988 133 V HN 0.850 nan 8.190 nan 0.000 0.432 134 Y N 4.009 124.408 120.300 0.165 0.000 2.377 134 Y HA 0.728 5.279 4.550 0.001 0.000 0.339 134 Y C 0.148 176.217 175.900 0.283 0.000 1.011 134 Y CA -0.411 57.846 58.100 0.262 0.000 1.093 134 Y CB 1.978 40.645 38.460 0.344 0.000 1.201 134 Y HN 0.736 nan 8.280 nan 0.000 0.455 135 T N 3.848 118.078 114.554 -0.539 0.000 2.881 135 T HA 0.341 4.691 4.350 0.001 0.000 0.290 135 T C -1.291 172.995 174.700 -0.690 0.000 1.000 135 T CA -1.153 60.659 62.100 -0.479 0.000 0.978 135 T CB 1.473 70.261 68.868 -0.132 0.000 0.997 135 T HN 0.765 nan 8.240 nan 0.000 0.443 136 K N 4.130 124.242 120.400 -0.480 0.000 2.234 136 K HA 0.570 4.891 4.320 0.001 0.000 0.277 136 K C -0.974 175.488 176.600 -0.230 0.000 1.038 136 K CA -0.779 55.319 56.287 -0.315 0.000 0.888 136 K CB 0.512 33.013 32.500 0.002 0.000 1.091 136 K HN 0.690 nan 8.250 nan 0.000 0.467 137 I N 2.944 123.347 120.570 -0.278 0.000 2.603 137 I HA 0.216 4.386 4.170 0.001 0.000 0.300 137 I C -0.392 175.617 176.117 -0.180 0.000 1.017 137 I CA -0.865 60.325 61.300 -0.185 0.000 1.098 137 I CB 2.081 39.986 38.000 -0.157 0.000 1.279 137 I HN 0.667 nan 8.210 nan 0.000 0.437 138 E N 6.366 126.488 120.200 -0.128 0.000 2.092 138 E HA 0.270 4.620 4.350 0.001 0.000 0.271 138 E C -0.951 175.604 176.600 -0.075 0.000 0.919 138 E CA -0.715 55.628 56.400 -0.096 0.000 0.760 138 E CB 1.071 30.738 29.700 -0.054 0.000 1.106 138 E HN 0.442 nan 8.360 nan 0.000 0.408 139 K N 4.476 124.788 120.400 -0.146 0.000 2.358 139 K HA 0.265 4.585 4.320 0.001 0.000 0.260 139 K C -0.684 175.860 176.600 -0.093 0.000 0.956 139 K CA -0.402 55.746 56.287 -0.231 0.000 0.834 139 K CB 0.527 32.616 32.500 -0.685 0.000 1.102 139 K HN 0.712 nan 8.250 nan 0.000 0.431 140 N N 3.551 122.270 118.700 0.031 0.000 2.725 140 N HA -0.268 4.473 4.740 0.001 0.000 0.251 140 N C 0.524 176.039 175.510 0.009 0.000 1.031 140 N CA 0.475 53.545 53.050 0.033 0.000 0.720 140 N CB -0.878 37.620 38.487 0.017 0.000 0.930 140 N HN 1.100 nan 8.380 nan 0.000 0.543 141 G N -0.913 107.893 108.800 0.010 0.000 2.347 141 G HA2 -0.392 3.569 3.960 0.001 0.000 0.247 141 G HA3 -0.392 3.569 3.960 0.001 0.000 0.247 141 G C 0.171 175.071 174.900 -0.001 0.000 1.037 141 G CA 0.960 46.065 45.100 0.008 0.000 0.622 141 G HN 0.458 nan 8.290 nan 0.000 0.521 142 K N 0.788 121.180 120.400 -0.013 0.000 2.118 142 K HA 0.433 4.754 4.320 0.001 0.000 0.264 142 K C -0.065 176.514 176.600 -0.035 0.000 1.000 142 K CA -0.500 55.780 56.287 -0.012 0.000 0.929 142 K CB 0.736 33.231 32.500 -0.008 0.000 1.021 142 K HN 0.332 nan 8.250 nan 0.000 0.463 143 N N 0.527 119.217 118.700 -0.017 0.000 2.479 143 N HA 0.299 5.039 4.740 0.001 0.000 0.285 143 N C -1.369 174.084 175.510 -0.095 0.000 1.075 143 N CA -0.469 52.535 53.050 -0.077 0.000 0.967 143 N CB 1.553 40.028 38.487 -0.019 0.000 1.137 143 N HN 0.090 nan 8.380 nan 0.000 0.472 144 V N 2.878 122.646 119.914 -0.243 0.000 3.102 144 V HA 0.439 4.560 4.120 0.001 0.000 0.312 144 V C -1.430 174.449 176.094 -0.358 0.000 1.135 144 V CA -0.539 61.689 62.300 -0.121 0.000 1.022 144 V CB 2.096 33.916 31.823 -0.005 0.000 1.056 144 V HN 0.735 nan 8.190 nan 0.000 0.436 145 H N 3.154 122.294 119.070 0.117 0.000 2.689 145 H HA 0.612 5.168 4.556 0.001 0.000 0.346 145 H C -1.406 174.006 175.328 0.140 0.000 1.037 145 H CA -0.488 55.607 56.048 0.079 0.000 1.234 145 H CB 2.074 31.939 29.762 0.173 0.000 1.572 145 H HN 0.439 nan 8.280 nan 0.000 0.524 146 V N 5.202 125.182 119.914 0.110 0.000 2.487 146 V HA 0.340 4.461 4.120 0.001 0.000 0.298 146 V C 0.120 176.293 176.094 0.132 0.000 1.028 146 V CA -0.576 61.801 62.300 0.128 0.000 0.860 146 V CB 2.136 33.962 31.823 0.005 0.000 0.991 146 V HN 0.594 nan 8.190 nan 0.000 0.427 147 I N 3.928 124.617 120.570 0.199 0.000 2.382 147 I HA 0.571 4.742 4.170 0.001 0.000 0.286 147 I C 0.759 176.979 176.117 0.173 0.000 1.002 147 I CA -0.243 61.188 61.300 0.218 0.000 1.135 147 I CB 1.767 39.882 38.000 0.192 0.000 1.288 147 I HN 0.730 nan 8.210 nan 0.000 0.448 148 G N 3.244 112.151 108.800 0.180 0.000 2.389 148 G HA2 0.595 4.556 3.960 0.001 0.000 0.317 148 G HA3 0.595 4.556 3.960 0.001 0.000 0.317 148 G C -0.670 174.360 174.900 0.217 0.000 1.137 148 G CA -0.197 45.000 45.100 0.162 0.000 0.870 148 G HN 0.483 nan 8.290 nan 0.000 0.496 149 T N -1.160 113.530 114.554 0.227 0.000 2.853 149 T HA 0.515 4.866 4.350 0.001 0.000 0.311 149 T C -1.666 173.243 174.700 0.349 0.000 1.307 149 T CA -0.745 61.538 62.100 0.305 0.000 1.019 149 T CB 1.678 70.768 68.868 0.370 0.000 1.264 149 T HN 0.701 nan 8.240 nan 0.000 0.497 150 H N 2.429 121.658 119.070 0.265 0.000 3.108 150 H HA 0.416 4.972 4.556 0.001 0.000 0.301 150 H C 0.268 175.789 175.328 0.322 0.000 1.139 150 H CA -0.563 55.625 56.048 0.234 0.000 1.552 150 H CB 0.972 30.832 29.762 0.163 0.000 1.663 150 H HN 0.934 nan 8.280 nan 0.000 0.517 151 T N 1.094 115.773 114.554 0.208 0.000 2.689 151 T HA -0.008 4.343 4.350 0.001 0.000 0.308 151 T C 0.657 175.288 174.700 -0.115 0.000 1.021 151 T CA -0.741 61.384 62.100 0.042 0.000 0.973 151 T CB 0.953 69.791 68.868 -0.049 0.000 1.113 151 T HN 0.576 nan 8.240 nan 0.000 0.522 152 Q N 0.737 120.461 119.800 -0.127 0.000 2.263 152 Q HA 0.205 4.546 4.340 0.001 0.000 0.289 152 Q C -0.393 175.562 176.000 -0.075 0.000 1.061 152 Q CA 0.434 56.181 55.803 -0.094 0.000 0.927 152 Q CB -0.085 28.600 28.738 -0.089 0.000 1.154 152 Q HN 0.692 nan 8.270 nan 0.000 0.378 153 S N 3.517 119.179 115.700 -0.063 0.000 2.617 153 S HA 0.157 4.627 4.470 0.001 0.000 0.269 153 S C -0.640 173.940 174.600 -0.034 0.000 1.292 153 S CA -0.716 57.463 58.200 -0.034 0.000 1.010 153 S CB 0.577 63.776 63.200 -0.001 0.000 0.944 153 S HN 0.669 nan 8.310 nan 0.000 0.536 154 E N 2.014 122.180 120.200 -0.058 0.000 2.159 154 E HA 0.092 4.443 4.350 0.001 0.000 0.272 154 E C -0.846 175.720 176.600 -0.056 0.000 1.138 154 E CA 0.100 56.464 56.400 -0.060 0.000 0.915 154 E CB 0.306 29.950 29.700 -0.093 0.000 1.028 154 E HN 0.293 nan 8.360 nan 0.000 0.423 155 D N 1.176 121.554 120.400 -0.036 0.000 2.481 155 D HA 0.180 4.821 4.640 0.001 0.000 0.244 155 D C 0.425 176.688 176.300 -0.062 0.000 1.057 155 D CA -0.591 53.380 54.000 -0.049 0.000 0.848 155 D CB 1.847 42.633 40.800 -0.024 0.000 1.388 155 D HN 0.126 nan 8.370 nan 0.000 0.475 156 S N 2.203 117.845 115.700 -0.098 0.000 2.356 156 S HA -0.132 4.339 4.470 0.001 0.000 0.223 156 S C 1.796 176.341 174.600 -0.092 0.000 1.032 156 S CA 0.679 58.827 58.200 -0.088 0.000 1.005 156 S CB 0.033 63.172 63.200 -0.102 0.000 0.867 156 S HN 0.475 nan 8.310 nan 0.000 0.449 157 R N 0.931 121.345 120.500 -0.144 0.000 2.096 157 R HA -0.040 4.301 4.340 0.001 0.000 0.240 157 R C 1.113 177.389 176.300 -0.040 0.000 1.139 157 R CA 0.469 56.515 56.100 -0.089 0.000 0.952 157 R CB -1.771 28.492 30.300 -0.061 0.000 0.854 157 R HN 0.371 nan 8.270 nan 0.000 0.436 158 c N 1.694 120.280 118.600 -0.024 0.000 2.563 158 c HA 0.129 4.699 4.570 0.001 0.000 0.411 158 c C 1.552 175.622 174.090 -0.033 0.000 1.386 158 c CA -0.779 55.545 56.329 -0.010 0.000 1.703 158 c CB -0.666 41.866 42.510 0.036 0.000 2.596 158 c HN 0.471 nan 8.230 nan 0.000 0.605 159 G N 3.098 111.835 108.800 -0.105 0.000 2.368 159 G HA2 0.385 4.345 3.960 0.001 0.000 0.233 159 G HA3 0.385 4.345 3.960 0.001 0.000 0.233 159 G C 0.377 175.277 174.900 -0.000 0.000 1.267 159 G CA 0.125 45.160 45.100 -0.109 0.000 0.873 159 G HN 1.378 nan 8.290 nan 0.000 0.539 160 A N 1.503 124.327 122.820 0.006 0.000 2.540 160 A HA 0.511 4.831 4.320 0.001 0.000 0.264 160 A C 1.706 179.326 177.584 0.060 0.000 1.080 160 A CA 1.195 53.248 52.037 0.027 0.000 0.776 160 A CB -0.574 18.435 19.000 0.014 0.000 1.011 160 A HN 2.614 nan 8.150 nan 0.000 0.514 161 G N 1.776 110.613 108.800 0.062 0.000 2.213 161 G HA2 -0.263 3.698 3.960 0.001 0.000 0.226 161 G HA3 -0.263 3.698 3.960 0.001 0.000 0.226 161 G C 0.806 175.751 174.900 0.074 0.000 0.992 161 G CA 0.865 45.999 45.100 0.057 0.000 0.632 161 G HN 0.901 nan 8.290 nan 0.000 0.511 162 H N 1.002 120.061 119.070 -0.018 0.000 2.423 162 H HA 0.111 4.668 4.556 0.001 0.000 0.297 162 H C 2.329 177.639 175.328 -0.030 0.000 1.075 162 H CA 1.876 57.911 56.048 -0.021 0.000 1.342 162 H CB -0.006 29.747 29.762 -0.014 0.000 1.395 162 H HN 0.493 nan 8.280 nan 0.000 0.530 163 D N 0.008 120.448 120.400 0.067 0.000 2.269 163 D HA -0.253 4.388 4.640 0.001 0.000 0.191 163 D C 2.220 178.494 176.300 -0.044 0.000 1.007 163 D CA 1.755 55.757 54.000 0.004 0.000 0.855 163 D CB -0.319 40.478 40.800 -0.005 0.000 0.979 163 D HN 0.274 nan 8.370 nan 0.000 0.452 164 R N 0.673 121.146 120.500 -0.045 0.000 2.073 164 R HA -0.113 4.228 4.340 0.001 0.000 0.234 164 R C 2.100 178.336 176.300 -0.106 0.000 1.134 164 R CA 1.449 57.509 56.100 -0.066 0.000 0.952 164 R CB 0.015 30.288 30.300 -0.045 0.000 0.850 164 R HN 0.106 nan 8.270 nan 0.000 0.433 165 K N 0.126 120.444 120.400 -0.136 0.000 2.063 165 K HA -0.145 4.176 4.320 0.001 0.000 0.208 165 K C 2.111 178.591 176.600 -0.200 0.000 1.048 165 K CA 1.740 57.915 56.287 -0.187 0.000 0.928 165 K CB -0.136 32.197 32.500 -0.279 0.000 0.713 165 K HN 0.277 nan 8.250 nan 0.000 0.442 166 I N 0.472 120.915 120.570 -0.211 0.000 2.233 166 I HA -0.247 3.923 4.170 0.001 0.000 0.243 166 I C 2.435 178.439 176.117 -0.188 0.000 1.093 166 I CA 1.017 62.213 61.300 -0.175 0.000 1.380 166 I CB -0.214 37.716 38.000 -0.116 0.000 1.067 166 I HN 0.160 nan 8.210 nan 0.000 0.413 167 R N 0.738 121.135 120.500 -0.172 0.000 2.103 167 R HA -0.208 4.132 4.340 0.001 0.000 0.242 167 R C 2.406 178.582 176.300 -0.207 0.000 1.142 167 R CA 1.670 57.650 56.100 -0.200 0.000 0.960 167 R CB -0.458 29.761 30.300 -0.135 0.000 0.858 167 R HN 0.389 nan 8.270 nan 0.000 0.439 168 A N 1.336 124.058 122.820 -0.164 0.000 1.858 168 A HA -0.202 4.119 4.320 0.001 0.000 0.216 168 A C 1.931 179.427 177.584 -0.147 0.000 1.190 168 A CA 1.423 53.372 52.037 -0.147 0.000 0.617 168 A CB -0.410 18.517 19.000 -0.122 0.000 0.827 168 A HN 0.335 nan 8.150 nan 0.000 0.443 169 E N -0.371 119.743 120.200 -0.143 0.000 2.085 169 E HA -0.275 4.075 4.350 0.001 0.000 0.194 169 E C 2.284 178.804 176.600 -0.133 0.000 0.994 169 E CA 1.583 57.917 56.400 -0.111 0.000 0.801 169 E CB -0.272 29.373 29.700 -0.091 0.000 0.743 169 E HN 0.744 nan 8.360 nan 0.000 0.453 170 Q N -0.058 119.580 119.800 -0.270 0.000 2.124 170 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 170 Q C 2.240 178.049 176.000 -0.318 0.000 0.977 170 Q CA 1.335 56.824 55.803 -0.523 0.000 0.850 170 Q CB -0.054 27.985 28.738 -1.166 0.000 0.901 170 Q HN 0.354 nan 8.270 nan 0.000 0.429 171 M N 0.188 119.640 119.600 -0.247 0.000 2.156 171 M HA -0.141 4.339 4.480 0.001 0.000 0.264 171 M C 1.922 178.151 176.300 -0.118 0.000 1.067 171 M CA 1.388 56.591 55.300 -0.162 0.000 1.131 171 M CB -0.259 32.241 32.600 -0.167 0.000 1.368 171 M HN 0.021 nan 8.290 nan 0.000 0.416 172 K N 0.609 120.949 120.400 -0.101 0.000 2.103 172 K HA -0.177 4.144 4.320 0.001 0.000 0.207 172 K C 1.782 178.368 176.600 -0.023 0.000 1.048 172 K CA 1.377 57.625 56.287 -0.064 0.000 0.930 172 K CB -0.227 32.241 32.500 -0.053 0.000 0.716 172 K HN 0.425 nan 8.250 nan 0.000 0.444 173 E N 0.606 120.815 120.200 0.015 0.000 2.160 173 E HA -0.177 4.173 4.350 0.001 0.000 0.195 173 E C 1.982 178.577 176.600 -0.008 0.000 0.991 173 E CA 0.955 57.410 56.400 0.093 0.000 0.810 173 E CB -0.053 29.807 29.700 0.267 0.000 0.742 173 E HN 0.338 nan 8.360 nan 0.000 0.466 174 I N 0.748 121.235 120.570 -0.138 0.000 2.206 174 I HA -0.226 3.945 4.170 0.001 0.000 0.239 174 I C 2.691 178.685 176.117 -0.206 0.000 1.078 174 I CA 1.132 62.161 61.300 -0.452 0.000 1.367 174 I CB -0.430 37.275 38.000 -0.492 0.000 1.078 174 I HN 0.109 nan 8.210 nan 0.000 0.413 175 S N 0.062 115.683 115.700 -0.131 0.000 2.419 175 S HA -0.249 4.222 4.470 0.001 0.000 0.235 175 S C 1.592 176.171 174.600 -0.036 0.000 1.019 175 S CA 1.708 59.859 58.200 -0.081 0.000 0.982 175 S CB -0.457 62.692 63.200 -0.085 0.000 0.789 175 S HN 0.407 nan 8.310 nan 0.000 0.490 176 D N 0.804 121.198 120.400 -0.010 0.000 2.123 176 D HA -0.017 4.623 4.640 0.001 0.000 0.200 176 D C 1.526 177.852 176.300 0.044 0.000 0.976 176 D CA 0.814 54.826 54.000 0.019 0.000 0.831 176 D CB -0.448 40.378 40.800 0.044 0.000 0.974 176 D HN 0.438 nan 8.370 nan 0.000 0.469 177 F N 0.248 120.155 119.950 -0.071 0.000 2.202 177 F HA -0.159 4.369 4.527 0.001 0.000 0.301 177 F C 1.839 177.575 175.800 -0.107 0.000 1.082 177 F CA 0.988 58.960 58.000 -0.046 0.000 1.313 177 F CB -0.016 38.996 39.000 0.019 0.000 1.024 177 F HN -0.127 nan 8.300 nan 0.000 0.495 178 V N 0.712 120.615 119.914 -0.020 0.000 2.379 178 V HA -0.246 3.875 4.120 0.001 0.000 0.245 178 V C 2.303 178.312 176.094 -0.141 0.000 1.044 178 V CA 2.053 64.275 62.300 -0.131 0.000 1.036 178 V CB -0.630 31.147 31.823 -0.076 0.000 0.664 178 V HN 0.256 nan 8.190 nan 0.000 0.453 179 K N 0.494 120.850 120.400 -0.073 0.000 2.002 179 K HA -0.173 4.148 4.320 0.001 0.000 0.209 179 K C 2.090 178.631 176.600 -0.099 0.000 1.048 179 K CA 1.526 57.786 56.287 -0.046 0.000 0.930 179 K CB -0.268 32.212 32.500 -0.032 0.000 0.714 179 K HN 0.372 nan 8.250 nan 0.000 0.438 180 K N 0.824 121.141 120.400 -0.139 0.000 2.515 180 K HA -0.099 4.222 4.320 0.001 0.000 0.196 180 K C 1.740 178.195 176.600 -0.242 0.000 1.038 180 K CA 0.678 56.873 56.287 -0.154 0.000 0.967 180 K CB 0.091 32.520 32.500 -0.119 0.000 0.780 180 K HN -0.080 nan 8.250 nan 0.000 0.483 181 K N 1.067 121.248 120.400 -0.365 0.000 2.418 181 K HA -0.018 4.303 4.320 0.001 0.000 0.195 181 K C 0.051 176.515 176.600 -0.228 0.000 1.035 181 K CA 0.293 56.320 56.287 -0.434 0.000 1.003 181 K CB 0.028 32.086 32.500 -0.738 0.000 0.793 181 K HN -0.022 nan 8.250 nan 0.000 0.494 182 N N 0.767 119.381 118.700 -0.143 0.000 2.758 182 N HA -0.194 4.547 4.740 0.001 0.000 0.248 182 N C -1.171 174.317 175.510 -0.036 0.000 1.076 182 N CA 0.703 53.712 53.050 -0.070 0.000 0.696 182 N CB -1.271 37.177 38.487 -0.064 0.000 0.979 182 N HN 0.278 nan 8.380 nan 0.000 0.550 183 I N 0.842 121.405 120.570 -0.012 0.000 2.529 183 I HA 0.146 4.317 4.170 0.001 0.000 0.284 183 I C -1.540 174.634 176.117 0.095 0.000 1.082 183 I CA -1.419 59.882 61.300 0.002 0.000 1.406 183 I CB 0.451 38.345 38.000 -0.178 0.000 1.405 183 I HN -0.074 nan 8.210 nan 0.000 0.548 184 P HA 0.036 nan 4.420 nan 0.000 0.264 184 P C 0.217 177.534 177.300 0.028 0.000 1.193 184 P CA -0.050 63.073 63.100 0.039 0.000 0.763 184 P CB 0.397 32.136 31.700 0.065 0.000 0.810 185 K N 2.053 122.393 120.400 -0.100 0.000 2.360 185 K HA -0.155 4.166 4.320 0.001 0.000 0.201 185 K C 1.005 177.575 176.600 -0.050 0.000 1.046 185 K CA 1.346 57.513 56.287 -0.200 0.000 0.940 185 K CB -0.164 32.208 32.500 -0.214 0.000 0.748 185 K HN 0.629 nan 8.250 nan 0.000 0.465 186 D N 0.482 120.888 120.400 0.010 0.000 2.342 186 D HA -0.024 4.617 4.640 0.001 0.000 0.221 186 D C -0.357 175.988 176.300 0.074 0.000 1.101 186 D CA 0.115 54.134 54.000 0.032 0.000 0.837 186 D CB 0.138 40.950 40.800 0.021 0.000 0.938 186 D HN 0.141 nan 8.370 nan 0.000 0.508 187 E N 0.114 120.391 120.200 0.128 0.000 2.212 187 E HA 0.332 4.683 4.350 0.001 0.000 0.268 187 E C -0.605 176.107 176.600 0.187 0.000 0.902 187 E CA -0.760 55.747 56.400 0.177 0.000 0.779 187 E CB 1.734 31.596 29.700 0.270 0.000 1.172 187 E HN -0.082 nan 8.360 nan 0.000 0.409 188 T N 1.260 115.905 114.554 0.150 0.000 2.907 188 T HA 0.215 4.566 4.350 0.001 0.000 0.298 188 T C -0.140 174.604 174.700 0.072 0.000 1.017 188 T CA -0.434 61.690 62.100 0.040 0.000 1.118 188 T CB 0.731 69.561 68.868 -0.063 0.000 0.948 188 T HN 0.102 nan 8.240 nan 0.000 0.531 189 V N 3.999 123.862 119.914 -0.086 0.000 2.349 189 V HA 0.300 4.421 4.120 0.001 0.000 0.284 189 V C -0.973 175.084 176.094 -0.060 0.000 1.014 189 V CA -0.923 61.355 62.300 -0.036 0.000 0.826 189 V CB 0.185 31.856 31.823 -0.255 0.000 1.009 189 V HN 0.801 nan 8.190 nan 0.000 0.431 190 Y N 4.995 125.340 120.300 0.074 0.000 2.299 190 Y HA 0.633 5.183 4.550 0.001 0.000 0.326 190 Y C 0.357 176.304 175.900 0.078 0.000 1.164 190 Y CA -0.351 57.789 58.100 0.067 0.000 1.234 190 Y CB 1.255 39.741 38.460 0.045 0.000 1.219 190 Y HN 0.431 nan 8.280 nan 0.000 0.497 191 I N 2.174 122.887 120.570 0.239 0.000 2.533 191 I HA 0.739 4.909 4.170 0.001 0.000 0.290 191 I C 0.023 176.258 176.117 0.196 0.000 1.056 191 I CA -0.506 60.905 61.300 0.184 0.000 1.057 191 I CB 2.194 40.274 38.000 0.132 0.000 1.240 191 I HN 0.746 nan 8.210 nan 0.000 0.423 192 G N 2.900 111.795 108.800 0.160 0.000 2.576 192 G HA2 0.774 4.735 3.960 0.001 0.000 0.290 192 G HA3 0.774 4.735 3.960 0.001 0.000 0.290 192 G C -0.949 174.032 174.900 0.134 0.000 1.442 192 G CA -0.180 44.997 45.100 0.129 0.000 0.792 192 G HN 1.068 nan 8.290 nan 0.000 0.491 193 G N -0.603 108.277 108.800 0.133 0.000 2.361 193 G HA2 0.412 4.373 3.960 0.001 0.000 0.331 193 G HA3 0.412 4.373 3.960 0.001 0.000 0.331 193 G C -1.404 173.604 174.900 0.180 0.000 1.324 193 G CA -0.041 45.137 45.100 0.130 0.000 0.984 193 G HN 1.025 nan 8.290 nan 0.000 0.586 194 D N 0.486 120.975 120.400 0.148 0.000 2.368 194 D HA 0.204 4.845 4.640 0.001 0.000 0.268 194 D C 1.592 178.092 176.300 0.332 0.000 1.298 194 D CA 0.004 54.123 54.000 0.199 0.000 0.938 194 D CB 0.196 41.026 40.800 0.050 0.000 1.101 194 D HN 0.382 nan 8.370 nan 0.000 0.509 195 L N 3.175 124.599 121.223 0.336 0.000 2.628 195 L HA 0.106 4.447 4.340 0.001 0.000 0.229 195 L C 0.729 177.722 176.870 0.204 0.000 1.137 195 L CA -0.329 54.672 54.840 0.269 0.000 0.909 195 L CB -0.416 41.797 42.059 0.256 0.000 1.137 195 L HN 0.419 nan 8.230 nan 0.000 0.470 196 N N 1.140 119.973 118.700 0.222 0.000 2.707 196 N HA -0.161 4.579 4.740 0.001 0.000 0.253 196 N C -0.747 174.835 175.510 0.120 0.000 0.998 196 N CA 0.526 53.657 53.050 0.136 0.000 0.751 196 N CB -0.894 37.635 38.487 0.071 0.000 0.920 196 N HN 0.089 nan 8.380 nan 0.000 0.539 197 V N 0.823 120.865 119.914 0.213 0.000 2.482 197 V HA 0.224 4.344 4.120 0.001 0.000 0.295 197 V C 0.407 176.701 176.094 0.333 0.000 1.026 197 V CA -1.085 61.329 62.300 0.190 0.000 0.856 197 V CB 2.055 33.932 31.823 0.090 0.000 1.001 197 V HN 0.191 nan 8.190 nan 0.000 0.424 198 N N 3.594 122.442 118.700 0.248 0.000 2.492 198 N HA 0.096 4.837 4.740 0.001 0.000 0.260 198 N C -0.045 175.659 175.510 0.324 0.000 1.215 198 N CA 0.076 53.285 53.050 0.265 0.000 0.923 198 N CB 0.892 39.470 38.487 0.152 0.000 1.092 198 N HN 0.702 nan 8.380 nan 0.000 0.448 199 K N 1.259 121.825 120.400 0.277 0.000 2.380 199 K HA 0.191 4.511 4.320 0.001 0.000 0.267 199 K C 0.614 177.115 176.600 -0.164 0.000 0.990 199 K CA 0.721 57.001 56.287 -0.011 0.000 0.946 199 K CB 0.098 32.469 32.500 -0.215 0.000 0.937 199 K HN 0.711 nan 8.250 nan 0.000 0.491 200 G N 2.026 110.560 108.800 -0.444 0.000 2.356 200 G HA2 -0.265 3.696 3.960 0.001 0.000 0.296 200 G HA3 -0.265 3.696 3.960 0.001 0.000 0.296 200 G C -0.008 174.844 174.900 -0.081 0.000 1.022 200 G CA 0.879 45.821 45.100 -0.263 0.000 0.961 200 G HN 0.813 nan 8.290 nan 0.000 0.510 201 T N -4.212 110.349 114.554 0.011 0.000 2.858 201 T HA 0.779 5.129 4.350 0.001 0.000 0.285 201 T C -1.112 173.635 174.700 0.079 0.000 1.052 201 T CA -0.861 61.270 62.100 0.051 0.000 1.009 201 T CB 2.522 71.436 68.868 0.077 0.000 1.241 201 T HN -0.127 nan 8.240 nan 0.000 0.542 202 P HA -0.014 nan 4.420 nan 0.000 0.215 202 P C 1.377 178.710 177.300 0.056 0.000 1.157 202 P CA 1.050 64.177 63.100 0.045 0.000 0.868 202 P CB 0.068 31.782 31.700 0.022 0.000 0.788 203 E N -1.345 118.888 120.200 0.055 0.000 2.118 203 E HA -0.218 4.133 4.350 0.001 0.000 0.195 203 E C 1.816 178.436 176.600 0.033 0.000 0.992 203 E CA 0.679 57.095 56.400 0.028 0.000 0.804 203 E CB -0.566 29.146 29.700 0.021 0.000 0.741 203 E HN 0.110 nan 8.360 nan 0.000 0.458 204 F N 1.652 121.577 119.950 -0.041 0.000 2.091 204 F HA -0.254 4.273 4.527 0.001 0.000 0.299 204 F C 1.984 177.727 175.800 -0.094 0.000 1.103 204 F CA 1.890 59.852 58.000 -0.062 0.000 1.228 204 F CB 0.046 39.030 39.000 -0.026 0.000 0.984 204 F HN -0.087 nan 8.300 nan 0.000 0.477 205 K N -0.238 120.270 120.400 0.180 0.000 2.097 205 K HA -0.189 4.131 4.320 0.001 0.000 0.206 205 K C 1.637 178.190 176.600 -0.079 0.000 1.049 205 K CA 1.639 57.970 56.287 0.073 0.000 0.933 205 K CB -0.346 32.196 32.500 0.071 0.000 0.717 205 K HN 0.283 nan 8.250 nan 0.000 0.442 206 D N 0.894 121.240 120.400 -0.090 0.000 2.097 206 D HA -0.155 4.485 4.640 0.001 0.000 0.197 206 D C 1.775 177.952 176.300 -0.204 0.000 0.984 206 D CA 0.983 54.909 54.000 -0.124 0.000 0.826 206 D CB -0.148 40.595 40.800 -0.095 0.000 0.973 206 D HN 0.131 nan 8.370 nan 0.000 0.460 207 M N 0.227 119.657 119.600 -0.283 0.000 2.106 207 M HA -0.189 4.291 4.480 0.001 0.000 0.259 207 M C 1.822 177.839 176.300 -0.472 0.000 1.068 207 M CA 1.376 56.447 55.300 -0.381 0.000 1.100 207 M CB -0.078 32.226 32.600 -0.494 0.000 1.351 207 M HN -0.001 nan 8.290 nan 0.000 0.404 208 L N 0.087 120.980 121.223 -0.550 0.000 2.042 208 L HA -0.256 4.085 4.340 0.001 0.000 0.210 208 L C 2.496 179.170 176.870 -0.327 0.000 1.076 208 L CA 1.646 56.173 54.840 -0.521 0.000 0.749 208 L CB -0.823 40.991 42.059 -0.408 0.000 0.893 208 L HN 0.401 nan 8.230 nan 0.000 0.432 209 K N -0.232 120.027 120.400 -0.235 0.000 2.001 209 K HA -0.105 4.215 4.320 0.001 0.000 0.208 209 K C 1.911 178.414 176.600 -0.162 0.000 1.048 209 K CA 1.219 57.407 56.287 -0.165 0.000 0.932 209 K CB -0.252 32.175 32.500 -0.121 0.000 0.715 209 K HN 0.256 nan 8.250 nan 0.000 0.437 210 N N 1.310 119.907 118.700 -0.172 0.000 2.149 210 N HA -0.140 4.601 4.740 0.001 0.000 0.188 210 N C 1.789 177.203 175.510 -0.159 0.000 1.019 210 N CA 1.087 54.046 53.050 -0.152 0.000 0.857 210 N CB -0.198 38.196 38.487 -0.154 0.000 0.997 210 N HN 0.147 nan 8.380 nan 0.000 0.426 211 L N -0.243 120.855 121.223 -0.207 0.000 2.341 211 L HA 0.009 4.350 4.340 0.001 0.000 0.214 211 L C 0.237 177.006 176.870 -0.167 0.000 1.115 211 L CA 0.186 54.910 54.840 -0.194 0.000 0.820 211 L CB -0.227 41.686 42.059 -0.243 0.000 0.944 211 L HN 0.197 nan 8.230 nan 0.000 0.452 212 N N -0.134 118.459 118.700 -0.178 0.000 2.816 212 N HA -0.152 4.588 4.740 0.001 0.000 0.247 212 N C -0.629 174.795 175.510 -0.144 0.000 1.100 212 N CA 0.778 53.746 53.050 -0.136 0.000 0.687 212 N CB -1.157 37.280 38.487 -0.083 0.000 1.003 212 N HN 0.212 nan 8.380 nan 0.000 0.554 213 V N -2.853 116.919 119.914 -0.236 0.000 3.019 213 V HA 0.719 4.840 4.120 0.001 0.000 0.317 213 V C 0.496 176.437 176.094 -0.254 0.000 1.094 213 V CA -1.092 61.067 62.300 -0.235 0.000 1.000 213 V CB 2.077 33.697 31.823 -0.337 0.000 1.060 213 V HN 0.258 nan 8.190 nan 0.000 0.443 214 N N 1.002 119.619 118.700 -0.138 0.000 2.492 214 N HA 0.385 5.126 4.740 0.001 0.000 0.289 214 N C -0.775 174.732 175.510 -0.004 0.000 1.133 214 N CA -0.649 52.357 53.050 -0.074 0.000 0.961 214 N CB 0.996 39.477 38.487 -0.010 0.000 1.186 214 N HN 0.898 nan 8.380 nan 0.000 0.493 215 D N 0.379 120.819 120.400 0.067 0.000 2.354 215 D HA 0.152 4.792 4.640 0.001 0.000 0.238 215 D C -0.315 176.126 176.300 0.235 0.000 1.250 215 D CA -0.107 54.062 54.000 0.281 0.000 0.911 215 D CB 0.800 41.816 40.800 0.359 0.000 1.163 215 D HN 0.214 nan 8.370 nan 0.000 0.456 216 V N -1.314 118.716 119.914 0.194 0.000 3.145 216 V HA 0.579 4.700 4.120 0.001 0.000 0.311 216 V C -0.274 175.699 176.094 -0.202 0.000 1.238 216 V CA -1.028 61.251 62.300 -0.035 0.000 1.066 216 V CB 1.091 32.834 31.823 -0.134 0.000 1.144 216 V HN 0.412 nan 8.190 nan 0.000 0.465 217 L N 1.101 122.201 121.223 -0.205 0.000 2.312 217 L HA 0.530 4.871 4.340 0.001 0.000 0.281 217 L C -1.003 175.694 176.870 -0.287 0.000 1.070 217 L CA -0.305 54.451 54.840 -0.139 0.000 0.805 217 L CB 0.939 42.981 42.059 -0.030 0.000 1.174 217 L HN 0.670 nan 8.230 nan 0.000 0.434 218 Y N 1.322 121.660 120.300 0.063 0.000 2.457 218 Y HA 0.743 5.294 4.550 0.001 0.000 0.333 218 Y C 0.325 176.256 175.900 0.052 0.000 1.119 218 Y CA -0.615 57.527 58.100 0.070 0.000 1.143 218 Y CB 1.995 40.505 38.460 0.084 0.000 1.230 218 Y HN 0.634 nan 8.280 nan 0.000 0.469 219 A N 0.701 123.645 122.820 0.206 0.000 2.594 219 A HA 0.807 5.127 4.320 0.001 0.000 0.291 219 A C 0.127 177.769 177.584 0.097 0.000 1.105 219 A CA -0.236 51.870 52.037 0.114 0.000 0.694 219 A CB 0.874 19.913 19.000 0.065 0.000 1.291 219 A HN 1.485 nan 8.150 nan 0.000 0.410 220 G N -0.123 108.713 108.800 0.059 0.000 2.547 220 G HA2 -0.099 3.861 3.960 0.001 0.000 0.271 220 G HA3 -0.099 3.861 3.960 0.001 0.000 0.271 220 G C 0.203 175.136 174.900 0.054 0.000 1.209 220 G CA 0.717 45.846 45.100 0.049 0.000 0.959 220 G HN 1.976 nan 8.290 nan 0.000 0.563 221 H N 1.857 120.902 119.070 -0.042 0.000 2.757 221 H HA 0.406 4.963 4.556 0.001 0.000 0.370 221 H C 1.695 176.985 175.328 -0.063 0.000 1.172 221 H CA 0.931 56.940 56.048 -0.064 0.000 1.426 221 H CB 0.598 30.297 29.762 -0.105 0.000 1.438 221 H HN 0.698 nan 8.280 nan 0.000 0.612 222 N N 0.581 119.181 118.700 -0.167 0.000 2.234 222 N HA 0.037 4.777 4.740 0.001 0.000 0.227 222 N C -1.394 174.126 175.510 0.016 0.000 1.151 222 N CA -0.078 52.946 53.050 -0.043 0.000 0.865 222 N CB 0.413 38.840 38.487 -0.099 0.000 1.066 222 N HN 0.371 nan 8.380 nan 0.000 0.515 223 S N -1.952 113.812 115.700 0.107 0.000 2.546 223 S HA 0.477 4.947 4.470 0.001 0.000 0.274 223 S C 0.469 174.972 174.600 -0.162 0.000 1.121 223 S CA -0.221 57.963 58.200 -0.025 0.000 0.887 223 S CB 1.493 64.745 63.200 0.087 0.000 1.094 223 S HN 0.161 nan 8.310 nan 0.000 0.474 224 T N -2.840 111.570 114.554 -0.240 0.000 2.990 224 T HA 0.193 4.543 4.350 0.001 0.000 0.249 224 T C -0.159 174.531 174.700 -0.016 0.000 1.039 224 T CA -0.091 61.891 62.100 -0.198 0.000 1.036 224 T CB -0.163 68.564 68.868 -0.235 0.000 0.994 224 T HN 0.668 nan 8.240 nan 0.000 0.489 225 W N 2.888 124.105 121.300 -0.138 0.000 2.363 225 W HA 0.612 5.272 4.660 0.001 0.000 0.314 225 W C -1.743 174.725 176.519 -0.085 0.000 0.994 225 W CA -1.248 56.033 57.345 -0.107 0.000 1.449 225 W CB 1.003 30.412 29.460 -0.085 0.000 1.248 225 W HN -0.009 nan 8.180 nan 0.000 0.409 226 D N 7.698 127.803 120.400 -0.492 0.000 2.420 226 D HA 0.316 4.956 4.640 0.001 0.000 0.255 226 D C -1.847 174.155 176.300 -0.496 0.000 1.185 226 D CA -2.353 51.409 54.000 -0.397 0.000 0.904 226 D CB 2.146 42.823 40.800 -0.205 0.000 1.102 226 D HN 0.064 nan 8.370 nan 0.000 0.534 227 P HA -0.086 nan 4.420 nan 0.000 0.225 227 P C 0.960 178.116 177.300 -0.240 0.000 1.148 227 P CA 1.131 63.939 63.100 -0.486 0.000 0.779 227 P CB 0.442 31.896 31.700 -0.410 0.000 0.780 228 Q N -1.225 118.465 119.800 -0.182 0.000 2.204 228 Q HA 0.005 4.345 4.340 0.001 0.000 0.198 228 Q C 1.927 177.876 176.000 -0.085 0.000 0.946 228 Q CA 1.554 57.298 55.803 -0.098 0.000 0.859 228 Q CB -0.197 28.505 28.738 -0.061 0.000 0.946 228 Q HN 0.290 nan 8.270 nan 0.000 0.474 229 S N -0.345 115.291 115.700 -0.106 0.000 2.540 229 S HA 0.095 4.565 4.470 0.001 0.000 0.218 229 S C 0.397 174.915 174.600 -0.137 0.000 0.977 229 S CA -0.427 57.715 58.200 -0.097 0.000 0.918 229 S CB 0.239 63.392 63.200 -0.079 0.000 0.806 229 S HN 0.064 nan 8.310 nan 0.000 0.496 230 N N 2.155 120.751 118.700 -0.172 0.000 2.518 230 N HA 0.268 5.009 4.740 0.001 0.000 0.254 230 N C 1.005 176.444 175.510 -0.118 0.000 0.979 230 N CA 0.397 53.343 53.050 -0.174 0.000 0.930 230 N CB 1.919 40.248 38.487 -0.262 0.000 1.152 230 N HN 0.246 nan 8.380 nan 0.000 0.505 231 S N 4.099 119.764 115.700 -0.057 0.000 2.381 231 S HA -0.226 4.245 4.470 0.001 0.000 0.230 231 S C 1.854 176.485 174.600 0.053 0.000 1.052 231 S CA 1.052 59.253 58.200 0.002 0.000 1.068 231 S CB -0.495 62.714 63.200 0.015 0.000 0.918 231 S HN 0.605 nan 8.310 nan 0.000 0.448 232 I N 2.703 123.297 120.570 0.041 0.000 2.163 232 I HA -0.111 4.059 4.170 0.001 0.000 0.240 232 I C 3.177 179.334 176.117 0.067 0.000 1.081 232 I CA 1.091 62.450 61.300 0.098 0.000 1.353 232 I CB -0.952 37.078 38.000 0.050 0.000 1.054 232 I HN 0.441 nan 8.210 nan 0.000 0.407 233 A N 0.928 123.685 122.820 -0.104 0.000 1.903 233 A HA -0.340 3.980 4.320 0.001 0.000 0.219 233 A C 2.375 179.915 177.584 -0.074 0.000 1.191 233 A CA 2.500 54.401 52.037 -0.227 0.000 0.638 233 A CB -0.746 17.790 19.000 -0.773 0.000 0.823 233 A HN 0.398 nan 8.150 nan 0.000 0.451 234 K N -1.981 118.380 120.400 -0.065 0.000 2.097 234 K HA -0.204 4.117 4.320 0.001 0.000 0.206 234 K C 1.922 178.579 176.600 0.095 0.000 1.049 234 K CA 1.767 58.050 56.287 -0.006 0.000 0.933 234 K CB -0.380 32.111 32.500 -0.015 0.000 0.717 234 K HN 0.601 nan 8.250 nan 0.000 0.442 235 Y N 1.183 121.511 120.300 0.046 0.000 2.224 235 Y HA -0.201 4.350 4.550 0.001 0.000 0.289 235 Y C 1.688 177.648 175.900 0.101 0.000 1.146 235 Y CA 1.712 59.862 58.100 0.084 0.000 1.182 235 Y CB 0.013 38.556 38.460 0.139 0.000 0.983 235 Y HN 0.193 nan 8.280 nan 0.000 0.524 236 N N -0.983 117.927 118.700 0.350 0.000 2.250 236 N HA -0.099 4.641 4.740 0.001 0.000 0.181 236 N C -0.674 174.730 175.510 -0.176 0.000 1.017 236 N CA 1.230 54.395 53.050 0.192 0.000 0.866 236 N CB -0.052 38.670 38.487 0.392 0.000 0.985 236 N HN 0.384 nan 8.380 nan 0.000 0.429 237 Y N -0.876 119.502 120.300 0.130 0.000 2.497 237 Y HA 0.313 4.864 4.550 0.002 0.000 0.333 237 Y C -1.831 174.089 175.900 0.033 0.000 1.046 237 Y CA -1.550 56.622 58.100 0.120 0.000 1.160 237 Y CB 1.798 40.423 38.460 0.276 0.000 1.123 237 Y HN -0.030 nan 8.280 nan 0.000 0.638 238 P HA -0.230 nan 4.420 nan 0.000 0.217 238 P C 0.135 177.455 177.300 0.035 0.000 1.158 238 P CA 1.918 65.032 63.100 0.024 0.000 0.887 238 P CB 0.175 31.865 31.700 -0.017 0.000 0.792 239 N N -1.514 117.224 118.700 0.065 0.000 2.458 239 N HA 0.246 4.987 4.740 0.001 0.000 0.274 239 N C 0.454 176.016 175.510 0.087 0.000 1.242 239 N CA -0.428 52.655 53.050 0.056 0.000 0.904 239 N CB 0.449 38.963 38.487 0.045 0.000 1.206 239 N HN -0.011 nan 8.380 nan 0.000 0.510 240 G N 0.750 109.619 108.800 0.116 0.000 2.451 240 G HA2 0.282 4.243 3.960 0.001 0.000 0.303 240 G HA3 0.282 4.243 3.960 0.001 0.000 0.303 240 G C -0.506 174.446 174.900 0.087 0.000 1.166 240 G CA -0.639 44.553 45.100 0.154 0.000 0.884 240 G HN 0.154 nan 8.290 nan 0.000 0.514 241 K N 1.662 122.139 120.400 0.129 0.000 2.201 241 K HA 0.308 4.629 4.320 0.001 0.000 0.278 241 K C -2.409 174.284 176.600 0.156 0.000 1.027 241 K CA -1.286 55.062 56.287 0.102 0.000 0.909 241 K CB 1.504 34.058 32.500 0.090 0.000 1.062 241 K HN 0.226 nan 8.250 nan 0.000 0.465 242 P HA 0.028 nan 4.420 nan 0.000 0.271 242 P C -1.027 176.386 177.300 0.189 0.000 1.216 242 P CA 0.037 63.196 63.100 0.098 0.000 0.776 242 P CB 0.665 32.385 31.700 0.034 0.000 0.881 243 E N 0.702 121.076 120.200 0.290 0.000 2.312 243 E HA 0.313 4.663 4.350 0.001 0.000 0.267 243 E C -0.821 175.903 176.600 0.206 0.000 0.894 243 E CA -0.715 55.828 56.400 0.238 0.000 0.773 243 E CB 1.581 31.417 29.700 0.226 0.000 1.241 243 E HN 0.493 nan 8.360 nan 0.000 0.432 244 H N 2.769 121.890 119.070 0.085 0.000 2.623 244 H HA 0.280 4.837 4.556 0.001 0.000 0.299 244 H C -0.188 175.148 175.328 0.014 0.000 1.052 244 H CA -0.154 55.893 56.048 -0.002 0.000 1.231 244 H CB 0.257 29.983 29.762 -0.061 0.000 1.389 244 H HN 0.519 nan 8.280 nan 0.000 0.469 245 L N 2.717 124.031 121.223 0.151 0.000 2.717 245 L HA 0.207 4.548 4.340 0.001 0.000 0.239 245 L C -0.192 176.754 176.870 0.126 0.000 1.086 245 L CA 0.023 54.990 54.840 0.212 0.000 0.897 245 L CB 0.501 42.649 42.059 0.149 0.000 1.214 245 L HN 0.367 nan 8.230 nan 0.000 0.508 246 D N -0.139 120.198 120.400 -0.105 0.000 2.198 246 D HA 0.493 5.134 4.640 0.001 0.000 0.245 246 D C -1.064 175.074 176.300 -0.269 0.000 1.079 246 D CA 0.238 54.196 54.000 -0.070 0.000 0.854 246 D CB 1.012 41.783 40.800 -0.047 0.000 1.148 246 D HN -0.106 nan 8.370 nan 0.000 0.456 247 Y N 0.411 120.727 120.300 0.028 0.000 2.609 247 Y HA 0.568 5.119 4.550 0.001 0.000 0.342 247 Y C -0.323 175.400 175.900 -0.295 0.000 1.058 247 Y CA -1.173 56.806 58.100 -0.202 0.000 1.055 247 Y CB 1.867 40.014 38.460 -0.522 0.000 1.292 247 Y HN 0.136 nan 8.280 nan 0.000 0.476 248 I N 2.838 123.248 120.570 -0.267 0.000 2.517 248 I HA 0.284 4.454 4.170 0.001 0.000 0.280 248 I C -1.356 174.613 176.117 -0.247 0.000 1.061 248 I CA -0.246 60.953 61.300 -0.169 0.000 1.091 248 I CB 0.610 38.595 38.000 -0.025 0.000 1.205 248 I HN 0.397 nan 8.210 nan 0.000 0.459 249 F N 2.812 122.834 119.950 0.121 0.000 2.452 249 F HA 0.648 5.176 4.527 0.001 0.000 0.353 249 F C 0.892 176.692 175.800 -0.000 0.000 1.089 249 F CA -0.661 57.362 58.000 0.040 0.000 1.080 249 F CB 1.189 40.176 39.000 -0.022 0.000 1.399 249 F HN 0.269 nan 8.300 nan 0.000 0.492 250 T N -2.374 112.269 114.554 0.148 0.000 2.921 250 T HA 0.310 4.660 4.350 0.001 0.000 0.297 250 T C -1.181 173.501 174.700 -0.029 0.000 1.013 250 T CA -0.999 61.066 62.100 -0.057 0.000 0.990 250 T CB 1.344 70.067 68.868 -0.242 0.000 1.023 250 T HN 0.503 nan 8.240 nan 0.000 0.447 251 D N 2.180 122.553 120.400 -0.046 0.000 2.586 251 D HA 0.011 4.652 4.640 0.001 0.000 0.234 251 D C 1.567 177.880 176.300 0.021 0.000 1.132 251 D CA 0.227 54.213 54.000 -0.022 0.000 0.860 251 D CB 0.880 41.649 40.800 -0.051 0.000 1.159 251 D HN 0.688 nan 8.370 nan 0.000 0.490 252 K N 2.048 122.448 120.400 0.001 0.000 2.288 252 K HA -0.106 4.215 4.320 0.001 0.000 0.201 252 K C 0.164 176.769 176.600 0.009 0.000 1.048 252 K CA 0.750 57.033 56.287 -0.008 0.000 0.956 252 K CB 0.288 32.766 32.500 -0.037 0.000 0.746 252 K HN 0.329 nan 8.250 nan 0.000 0.461 253 D N 0.620 121.051 120.400 0.051 0.000 2.336 253 D HA 0.103 4.743 4.640 0.001 0.000 0.228 253 D C -0.426 175.780 176.300 -0.157 0.000 1.120 253 D CA 0.292 54.274 54.000 -0.029 0.000 0.839 253 D CB 0.105 40.876 40.800 -0.049 0.000 0.932 253 D HN 0.317 nan 8.370 nan 0.000 0.509 254 H N -0.717 118.319 119.070 -0.057 0.000 2.908 254 H HA 0.277 4.834 4.556 0.001 0.000 0.350 254 H C -0.146 175.150 175.328 -0.054 0.000 1.217 254 H CA -0.890 55.127 56.048 -0.053 0.000 1.168 254 H CB 1.162 30.889 29.762 -0.058 0.000 1.891 254 H HN -0.298 nan 8.280 nan 0.000 0.566 255 K N 1.679 122.130 120.400 0.085 0.000 2.511 255 K HA -0.029 4.291 4.320 0.001 0.000 0.280 255 K C -0.601 175.989 176.600 -0.016 0.000 1.008 255 K CA -0.040 56.261 56.287 0.023 0.000 1.050 255 K CB 0.350 32.868 32.500 0.030 0.000 0.889 255 K HN 0.400 nan 8.250 nan 0.000 0.484 256 Q N 4.174 123.959 119.800 -0.026 0.000 2.241 256 Q HA 0.313 4.654 4.340 0.001 0.000 0.254 256 Q C -2.143 173.834 176.000 -0.038 0.000 0.917 256 Q CA -2.075 53.699 55.803 -0.049 0.000 0.919 256 Q CB 1.247 29.969 28.738 -0.027 0.000 1.237 256 Q HN 0.553 nan 8.270 nan 0.000 0.434 257 P HA 0.071 nan 4.420 nan 0.000 0.271 257 P C 0.298 177.605 177.300 0.012 0.000 1.233 257 P CA -0.198 62.903 63.100 0.000 0.000 0.789 257 P CB 0.862 32.583 31.700 0.035 0.000 0.951 258 K N -0.130 120.284 120.400 0.024 0.000 2.063 258 K HA -0.145 4.176 4.320 0.001 0.000 0.208 258 K C 0.636 177.246 176.600 0.016 0.000 1.048 258 K CA 1.387 57.685 56.287 0.019 0.000 0.928 258 K CB -0.078 32.435 32.500 0.021 0.000 0.713 258 K HN 0.298 nan 8.250 nan 0.000 0.442 259 Q N 0.605 120.418 119.800 0.020 0.000 3.025 259 Q HA 0.216 4.557 4.340 0.001 0.000 0.216 259 Q C -1.995 174.014 176.000 0.016 0.000 0.828 259 Q CA -0.180 55.632 55.803 0.016 0.000 0.806 259 Q CB 0.903 29.650 28.738 0.014 0.000 1.423 259 Q HN 0.061 nan 8.270 nan 0.000 0.455 260 L N 3.429 124.661 121.223 0.016 0.000 2.462 260 L HA 0.512 4.852 4.340 0.001 0.000 0.272 260 L C -1.077 175.779 176.870 -0.023 0.000 1.166 260 L CA 0.321 55.173 54.840 0.019 0.000 0.880 260 L CB 0.880 42.958 42.059 0.031 0.000 1.142 260 L HN 0.471 nan 8.230 nan 0.000 0.473 261 V N 4.995 124.894 119.914 -0.025 0.000 2.604 261 V HA 0.477 4.598 4.120 0.001 0.000 0.305 261 V C -0.461 175.584 176.094 -0.081 0.000 1.043 261 V CA -0.882 61.379 62.300 -0.065 0.000 0.888 261 V CB 2.093 33.902 31.823 -0.023 0.000 0.995 261 V HN 0.741 nan 8.190 nan 0.000 0.429 262 N N 3.161 121.772 118.700 -0.149 0.000 2.444 262 N HA 0.335 5.075 4.740 0.001 0.000 0.262 262 N C -0.623 174.902 175.510 0.024 0.000 0.974 262 N CA -0.328 52.677 53.050 -0.075 0.000 0.933 262 N CB 1.536 39.965 38.487 -0.095 0.000 1.137 262 N HN 0.808 nan 8.380 nan 0.000 0.498 263 E N 2.361 122.570 120.200 0.015 0.000 2.133 263 E HA 0.294 4.645 4.350 0.001 0.000 0.274 263 E C -0.979 175.617 176.600 -0.007 0.000 0.930 263 E CA -0.694 55.723 56.400 0.029 0.000 0.770 263 E CB 0.934 30.641 29.700 0.012 0.000 1.104 263 E HN 0.146 nan 8.360 nan 0.000 0.403 264 V N 5.202 125.119 119.914 0.004 0.000 2.455 264 V HA 0.103 4.223 4.120 0.001 0.000 0.273 264 V C -0.010 176.028 176.094 -0.094 0.000 1.045 264 V CA -0.374 61.880 62.300 -0.078 0.000 0.976 264 V CB 1.163 32.937 31.823 -0.081 0.000 0.993 264 V HN 0.509 nan 8.190 nan 0.000 0.475 265 V N 5.110 124.913 119.914 -0.186 0.000 2.370 265 V HA 0.302 4.422 4.120 0.001 0.000 0.283 265 V C 0.928 176.875 176.094 -0.246 0.000 1.023 265 V CA 0.010 62.198 62.300 -0.186 0.000 0.857 265 V CB 1.834 33.526 31.823 -0.219 0.000 0.985 265 V HN 1.018 nan 8.190 nan 0.000 0.443 266 T N 0.447 114.899 114.554 -0.170 0.000 3.243 266 T HA 0.208 4.559 4.350 0.001 0.000 0.264 266 T C 0.362 174.983 174.700 -0.131 0.000 1.000 266 T CA -0.364 61.619 62.100 -0.196 0.000 0.901 266 T CB -0.238 68.499 68.868 -0.219 0.000 1.083 266 T HN 0.728 nan 8.240 nan 0.000 0.559 267 E N 1.998 122.135 120.200 -0.104 0.000 2.529 267 E HA 0.079 4.430 4.350 0.001 0.000 0.259 267 E C -0.275 176.312 176.600 -0.021 0.000 0.966 267 E CA 0.226 56.609 56.400 -0.029 0.000 0.937 267 E CB 0.472 30.210 29.700 0.062 0.000 0.923 267 E HN 0.543 nan 8.360 nan 0.000 0.468 268 K N 3.990 124.385 120.400 -0.008 0.000 2.331 268 K HA 0.546 4.866 4.320 0.001 0.000 0.238 268 K C -2.496 174.114 176.600 0.017 0.000 1.058 268 K CA -2.056 54.233 56.287 0.003 0.000 0.871 268 K CB 0.998 33.480 32.500 -0.030 0.000 1.292 268 K HN 0.368 nan 8.250 nan 0.000 0.470 269 P HA 0.193 nan 4.420 nan 0.000 0.290 269 P C -1.276 175.991 177.300 -0.056 0.000 1.276 269 P CA -0.644 62.468 63.100 0.021 0.000 0.808 269 P CB 0.537 32.271 31.700 0.057 0.000 0.966 270 K N 4.164 124.512 120.400 -0.086 0.000 1.895 270 K HA -0.012 4.309 4.320 0.001 0.000 0.229 270 K C -1.762 174.597 176.600 -0.402 0.000 1.161 270 K CA -0.463 55.640 56.287 -0.307 0.000 1.288 270 K CB -0.867 31.484 32.500 -0.248 0.000 0.962 270 K HN 0.390 nan 8.250 nan 0.000 0.326 271 P HA -0.110 nan 4.420 nan 0.000 0.264 271 P C -0.259 176.890 177.300 -0.251 0.000 1.236 271 P CA 0.121 63.114 63.100 -0.178 0.000 0.811 271 P CB 0.429 32.050 31.700 -0.131 0.000 0.840 272 W N 3.081 124.363 121.300 -0.030 0.000 2.560 272 W HA -0.070 4.590 4.660 0.001 0.000 0.303 272 W C 1.068 177.541 176.519 -0.077 0.000 1.151 272 W CA 0.488 57.804 57.345 -0.048 0.000 1.426 272 W CB -0.162 29.269 29.460 -0.048 0.000 1.135 272 W HN 0.280 nan 8.180 nan 0.000 0.522 273 N N -0.983 117.812 118.700 0.157 0.000 2.980 273 N HA -0.168 4.573 4.740 0.001 0.000 0.213 273 N C -1.340 174.153 175.510 -0.028 0.000 0.892 273 N CA 1.724 54.796 53.050 0.037 0.000 1.025 273 N CB -1.259 37.252 38.487 0.042 0.000 1.030 273 N HN 0.221 nan 8.380 nan 0.000 0.585 274 D N -2.348 118.017 120.400 -0.059 0.000 2.653 274 D HA 0.237 4.877 4.640 0.001 0.000 0.258 274 D C 0.197 176.328 176.300 -0.282 0.000 1.252 274 D CA -0.524 53.353 54.000 -0.206 0.000 0.777 274 D CB 0.339 41.088 40.800 -0.084 0.000 1.339 274 D HN -0.200 nan 8.370 nan 0.000 0.422 275 F N 0.595 120.531 119.950 -0.024 0.000 2.335 275 F HA 0.082 4.609 4.527 0.001 0.000 0.296 275 F C 1.468 177.174 175.800 -0.156 0.000 1.091 275 F CA 0.591 58.543 58.000 -0.079 0.000 1.399 275 F CB 0.332 39.315 39.000 -0.028 0.000 1.067 275 F HN 0.091 nan 8.300 nan 0.000 0.520 276 S N -1.046 114.669 115.700 0.024 0.000 2.615 276 S HA 0.200 4.671 4.470 0.001 0.000 0.269 276 S C -0.097 174.456 174.600 -0.079 0.000 1.161 276 S CA -0.392 57.786 58.200 -0.036 0.000 0.817 276 S CB 0.809 64.028 63.200 0.032 0.000 1.131 276 S HN 0.194 nan 8.310 nan 0.000 0.467 277 D N 0.462 120.835 120.400 -0.044 0.000 2.312 277 D HA 0.027 4.667 4.640 0.001 0.000 0.211 277 D C 0.319 176.504 176.300 -0.192 0.000 0.964 277 D CA 1.153 55.095 54.000 -0.096 0.000 0.877 277 D CB -0.453 40.322 40.800 -0.042 0.000 0.924 277 D HN 0.509 nan 8.370 nan 0.000 0.515 278 H N -1.148 117.832 119.070 -0.151 0.000 2.483 278 H HA 0.369 4.926 4.556 0.001 0.000 0.338 278 H C -0.652 174.576 175.328 -0.167 0.000 1.152 278 H CA -0.544 55.423 56.048 -0.135 0.000 1.264 278 H CB 0.683 30.422 29.762 -0.040 0.000 1.510 278 H HN -0.134 nan 8.280 nan 0.000 0.530 279 Y N 1.182 121.571 120.300 0.148 0.000 2.316 279 Y HA 0.276 4.827 4.550 0.001 0.000 0.324 279 Y C -1.601 174.363 175.900 0.106 0.000 1.267 279 Y CA -2.201 55.973 58.100 0.123 0.000 1.311 279 Y CB -0.039 38.471 38.460 0.084 0.000 1.267 279 Y HN 0.590 nan 8.280 nan 0.000 0.516 280 P HA 0.226 nan 4.420 nan 0.000 0.278 280 P C -1.118 176.241 177.300 0.099 0.000 1.238 280 P CA -0.232 62.942 63.100 0.124 0.000 0.794 280 P CB 0.658 32.397 31.700 0.065 0.000 0.955 281 I N 2.124 122.724 120.570 0.051 0.000 2.377 281 I HA 0.318 4.489 4.170 0.001 0.000 0.293 281 I C 0.535 176.651 176.117 -0.002 0.000 0.987 281 I CA -0.805 60.506 61.300 0.019 0.000 1.185 281 I CB 0.993 38.996 38.000 0.005 0.000 1.341 281 I HN 0.281 nan 8.210 nan 0.000 0.455 282 K N 4.191 124.584 120.400 -0.012 0.000 2.159 282 K HA 0.790 5.111 4.320 0.001 0.000 0.266 282 K C -0.806 175.714 176.600 -0.132 0.000 0.975 282 K CA -0.504 55.784 56.287 0.001 0.000 0.865 282 K CB 1.834 34.397 32.500 0.105 0.000 1.087 282 K HN 0.768 nan 8.250 nan 0.000 0.446 283 A N 3.801 126.552 122.820 -0.115 0.000 2.343 283 A HA 0.675 4.996 4.320 0.001 0.000 0.316 283 A C -1.601 175.893 177.584 -0.150 0.000 1.104 283 A CA -0.648 51.241 52.037 -0.248 0.000 0.768 283 A CB 0.432 19.352 19.000 -0.133 0.000 1.213 283 A HN 0.775 nan 8.150 nan 0.000 0.456 284 Y N -1.334 118.963 120.300 -0.006 0.000 2.689 284 Y HA 0.694 5.245 4.550 0.001 0.000 0.333 284 Y C -0.272 175.625 175.900 -0.006 0.000 1.208 284 Y CA -1.143 56.953 58.100 -0.007 0.000 1.055 284 Y CB 1.233 39.688 38.460 -0.007 0.000 1.304 284 Y HN 0.301 nan 8.280 nan 0.000 0.455 285 S N 1.791 117.647 115.700 0.260 0.000 2.567 285 S HA 0.292 4.763 4.470 0.001 0.000 0.262 285 S C -0.214 174.489 174.600 0.171 0.000 1.237 285 S CA -0.910 57.384 58.200 0.157 0.000 1.093 285 S CB 0.070 63.318 63.200 0.079 0.000 1.095 285 S HN 0.527 nan 8.310 nan 0.000 0.489 286 K N 0.000 120.551 120.400 0.251 0.000 2.780 286 K HA 0.000 4.321 4.320 0.001 0.000 0.191 286 K CA 0.000 56.382 56.287 0.158 0.000 0.838 286 K CB 0.000 32.639 32.500 0.232 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543