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 3dwv_1_B DATA FIRST_RESID 9 DATA SEQUENCE MSAASSIFDF EVLDADHKPY NLVQHKGSPL LIYNVASKcG YTKGGYETAT DATA SEQUENCE TLYNKYKSQG FTVLAFPSNQ FGGQEPGNEE EIKEFVcTKF KAEFPIMAKI DATA SEQUENCE NVNGENAHPL YEYMKKTKPG ILATKAIKWN FTSFLIDRDG VPVERFSPGA DATA SEQUENCE SVKDIEEKLI PLL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.289 176.300 -0.018 0.000 1.140 9 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 9 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 10 S N 1.488 117.181 115.700 -0.013 0.000 2.998 10 S HA 0.924 5.392 4.470 -0.004 0.000 0.323 10 S C 0.004 174.602 174.600 -0.004 0.000 1.141 10 S CA 0.110 58.286 58.200 -0.039 0.000 0.873 10 S CB 1.672 64.806 63.200 -0.111 0.000 1.315 10 S HN 0.816 nan 8.310 nan 0.000 0.637 11 A N 0.709 123.520 122.820 -0.015 0.000 2.476 11 A HA 0.679 4.997 4.320 -0.004 0.000 0.263 11 A C 0.734 178.301 177.584 -0.028 0.000 1.342 11 A CA 0.244 52.278 52.037 -0.004 0.000 0.926 11 A CB -1.386 17.609 19.000 -0.009 0.000 1.019 11 A HN 1.224 nan 8.150 nan 0.000 0.515 12 A N 0.581 123.364 122.820 -0.063 0.000 2.600 12 A HA 0.246 4.564 4.320 -0.004 0.000 0.244 12 A C 1.365 178.898 177.584 -0.084 0.000 1.016 12 A CA 0.924 52.860 52.037 -0.169 0.000 0.778 12 A CB 0.005 18.876 19.000 -0.215 0.000 0.920 12 A HN 1.401 nan 8.150 nan 0.000 0.513 13 S N 0.512 116.147 115.700 -0.108 0.000 2.578 13 S HA 0.459 4.927 4.470 -0.004 0.000 0.228 13 S C 0.373 175.004 174.600 0.052 0.000 1.022 13 S CA 0.582 58.790 58.200 0.014 0.000 0.967 13 S CB -0.392 62.821 63.200 0.021 0.000 0.914 13 S HN 2.284 nan 8.310 nan 0.000 0.515 14 S N 0.612 116.255 115.700 -0.095 0.000 2.643 14 S HA 0.362 4.830 4.470 -0.004 0.000 0.266 14 S C 0.479 174.985 174.600 -0.156 0.000 1.130 14 S CA -0.528 57.661 58.200 -0.017 0.000 0.817 14 S CB -0.348 62.895 63.200 0.072 0.000 1.107 14 S HN 0.619 nan 8.310 nan 0.000 0.471 15 I N -1.338 119.103 120.570 -0.215 0.000 2.916 15 I HA 0.175 4.343 4.170 -0.004 0.000 0.267 15 I C 1.156 177.192 176.117 -0.135 0.000 1.263 15 I CA 0.961 62.150 61.300 -0.185 0.000 1.471 15 I CB -0.657 37.136 38.000 -0.345 0.000 1.089 15 I HN 0.463 nan 8.210 nan 0.000 0.468 16 F N 1.599 121.626 119.950 0.129 0.000 2.748 16 F HA 0.035 4.560 4.527 -0.003 0.000 0.299 16 F C 1.660 177.456 175.800 -0.006 0.000 1.154 16 F CA 0.406 58.454 58.000 0.081 0.000 1.446 16 F CB -0.761 38.268 39.000 0.049 0.000 1.112 16 F HN 0.115 nan 8.300 nan 0.000 0.584 17 D N -0.432 119.954 120.400 -0.023 0.000 2.378 17 D HA -0.030 4.608 4.640 -0.004 0.000 0.227 17 D C 0.041 176.001 176.300 -0.567 0.000 1.012 17 D CA 0.732 54.514 54.000 -0.363 0.000 0.905 17 D CB -0.082 40.315 40.800 -0.672 0.000 0.895 17 D HN 0.122 nan 8.370 nan 0.000 0.532 18 F N 0.455 120.404 119.950 -0.003 0.000 2.507 18 F HA 0.264 4.790 4.527 -0.003 0.000 0.327 18 F C 0.788 176.676 175.800 0.147 0.000 1.068 18 F CA -1.231 56.804 58.000 0.057 0.000 0.965 18 F CB 1.435 40.471 39.000 0.060 0.000 1.192 18 F HN -0.376 nan 8.300 nan 0.000 0.476 19 E N 1.617 122.021 120.200 0.341 0.000 2.289 19 E HA 0.527 4.874 4.350 -0.004 0.000 0.278 19 E C -1.568 175.294 176.600 0.437 0.000 1.032 19 E CA -0.321 56.258 56.400 0.299 0.000 0.854 19 E CB 1.047 30.861 29.700 0.190 0.000 1.046 19 E HN 0.437 nan 8.360 nan 0.000 0.409 20 V N 5.402 125.549 119.914 0.389 0.000 2.638 20 V HA 0.335 4.453 4.120 -0.004 0.000 0.306 20 V C -0.766 175.533 176.094 0.341 0.000 1.052 20 V CA -0.904 61.655 62.300 0.431 0.000 0.885 20 V CB 1.564 33.678 31.823 0.485 0.000 0.999 20 V HN 0.593 nan 8.190 nan 0.000 0.424 21 L N 4.330 125.725 121.223 0.288 0.000 2.325 21 L HA 0.586 4.924 4.340 -0.004 0.000 0.278 21 L C 0.186 177.091 176.870 0.058 0.000 1.023 21 L CA -0.169 54.783 54.840 0.187 0.000 0.811 21 L CB 1.550 43.715 42.059 0.177 0.000 1.249 21 L HN 0.867 nan 8.230 nan 0.000 0.431 22 D N 1.582 121.995 120.400 0.022 0.000 2.447 22 D HA 0.232 4.870 4.640 -0.004 0.000 0.265 22 D C 1.026 177.204 176.300 -0.203 0.000 1.250 22 D CA 0.027 53.957 54.000 -0.118 0.000 1.046 22 D CB 0.564 41.360 40.800 -0.007 0.000 1.095 22 D HN 0.511 nan 8.370 nan 0.000 0.555 23 A N -0.445 122.249 122.820 -0.209 0.000 2.076 23 A HA -0.147 4.171 4.320 -0.004 0.000 0.220 23 A C 1.244 178.628 177.584 -0.332 0.000 1.160 23 A CA 1.346 53.235 52.037 -0.245 0.000 0.653 23 A CB -0.529 18.384 19.000 -0.144 0.000 0.801 23 A HN 0.532 nan 8.150 nan 0.000 0.455 24 D N -0.926 119.351 120.400 -0.205 0.000 2.336 24 D HA 0.083 4.721 4.640 -0.004 0.000 0.228 24 D C -0.158 176.124 176.300 -0.029 0.000 1.120 24 D CA 0.083 54.028 54.000 -0.091 0.000 0.839 24 D CB -0.286 40.520 40.800 0.011 0.000 0.932 24 D HN 0.556 nan 8.370 nan 0.000 0.509 25 H N -0.819 118.278 119.070 0.046 0.000 3.047 25 H HA -0.143 4.410 4.556 -0.004 0.000 0.263 25 H C -0.006 175.363 175.328 0.068 0.000 1.168 25 H CA 0.798 56.880 56.048 0.057 0.000 1.152 25 H CB -1.183 28.605 29.762 0.043 0.000 1.278 25 H HN 0.239 nan 8.280 nan 0.000 0.339 26 K N 0.872 121.335 120.400 0.104 0.000 2.110 26 K HA 0.352 4.670 4.320 -0.004 0.000 0.263 26 K C -2.402 174.278 176.600 0.132 0.000 0.975 26 K CA -2.154 54.200 56.287 0.112 0.000 0.895 26 K CB 0.656 33.212 32.500 0.092 0.000 1.060 26 K HN -0.092 nan 8.250 nan 0.000 0.448 27 P HA -0.110 nan 4.420 nan 0.000 0.256 27 P C -0.808 176.600 177.300 0.181 0.000 1.173 27 P CA 0.400 63.586 63.100 0.143 0.000 0.768 27 P CB -0.163 31.593 31.700 0.094 0.000 0.758 28 Y N 4.130 124.481 120.300 0.085 0.000 2.316 28 Y HA 0.166 4.714 4.550 -0.003 0.000 0.331 28 Y C 0.621 176.576 175.900 0.091 0.000 1.083 28 Y CA -0.991 57.158 58.100 0.082 0.000 1.206 28 Y CB 0.250 38.765 38.460 0.093 0.000 1.195 28 Y HN 0.326 nan 8.280 nan 0.000 0.497 29 N N 6.017 124.409 118.700 -0.512 0.000 2.892 29 N HA 0.041 4.779 4.740 -0.004 0.000 0.300 29 N C 0.673 175.867 175.510 -0.527 0.000 1.211 29 N CA -0.042 52.743 53.050 -0.442 0.000 1.158 29 N CB 0.209 38.458 38.487 -0.398 0.000 1.455 29 N HN 0.659 nan 8.380 nan 0.000 0.524 30 L N 1.891 123.032 121.223 -0.138 0.000 2.027 30 L HA -0.064 4.274 4.340 -0.004 0.000 0.206 30 L C 1.934 178.934 176.870 0.217 0.000 1.074 30 L CA 1.300 56.259 54.840 0.198 0.000 0.745 30 L CB -0.559 41.767 42.059 0.447 0.000 0.898 30 L HN 0.487 nan 8.230 nan 0.000 0.433 31 V N 0.668 120.588 119.914 0.011 0.000 3.186 31 V HA -0.266 3.852 4.120 -0.004 0.000 0.270 31 V C 2.367 178.201 176.094 -0.433 0.000 1.149 31 V CA 1.782 63.790 62.300 -0.488 0.000 1.160 31 V CB -0.872 30.733 31.823 -0.363 0.000 0.758 31 V HN 0.899 nan 8.190 nan 0.000 0.516 32 Q N -1.387 118.205 119.800 -0.346 0.000 2.364 32 Q HA -0.212 4.126 4.340 -0.004 0.000 0.209 32 Q C 1.607 177.398 176.000 -0.348 0.000 0.977 32 Q CA 2.003 57.580 55.803 -0.378 0.000 0.885 32 Q CB -0.438 28.016 28.738 -0.472 0.000 0.941 32 Q HN 0.774 nan 8.270 nan 0.000 0.464 33 H N 0.291 119.369 119.070 0.013 0.000 2.553 33 H HA 0.233 4.787 4.556 -0.003 0.000 0.265 33 H C 0.039 175.449 175.328 0.137 0.000 0.964 33 H CA 0.057 56.183 56.048 0.130 0.000 1.156 33 H CB 0.187 30.109 29.762 0.267 0.000 1.411 33 H HN 0.260 nan 8.280 nan 0.000 0.558 34 K N 0.483 120.841 120.400 -0.070 0.000 2.485 34 K HA 0.090 4.407 4.320 -0.004 0.000 0.277 34 K C 0.989 177.606 176.600 0.028 0.000 0.990 34 K CA 1.128 57.337 56.287 -0.130 0.000 0.994 34 K CB 0.284 32.451 32.500 -0.555 0.000 0.906 34 K HN 0.425 nan 8.250 nan 0.000 0.488 35 G N 1.551 110.414 108.800 0.106 0.000 2.254 35 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.225 35 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.225 35 G C -0.452 174.520 174.900 0.121 0.000 1.003 35 G CA 0.119 45.269 45.100 0.083 0.000 0.622 35 G HN 0.653 nan 8.290 nan 0.000 0.507 36 S N 2.038 117.841 115.700 0.173 0.000 2.569 36 S HA 0.759 5.227 4.470 -0.004 0.000 0.280 36 S C -2.854 171.881 174.600 0.226 0.000 1.111 36 S CA -0.885 57.428 58.200 0.187 0.000 0.887 36 S CB 3.366 66.685 63.200 0.199 0.000 1.095 36 S HN 0.301 nan 8.310 nan 0.000 0.476 37 P HA 0.427 nan 4.420 nan 0.000 0.272 37 P C -0.989 176.492 177.300 0.301 0.000 1.240 37 P CA -0.432 62.829 63.100 0.268 0.000 0.791 37 P CB 0.277 32.132 31.700 0.259 0.000 0.978 38 L N -1.987 119.370 121.223 0.223 0.000 2.479 38 L HA 0.664 5.002 4.340 -0.004 0.000 0.255 38 L C -1.262 175.688 176.870 0.134 0.000 1.026 38 L CA -1.304 53.542 54.840 0.011 0.000 0.842 38 L CB 1.757 43.744 42.059 -0.119 0.000 1.444 38 L HN 0.141 nan 8.230 nan 0.000 0.409 39 L N 2.187 123.422 121.223 0.020 0.000 2.333 39 L HA 0.599 4.936 4.340 -0.004 0.000 0.280 39 L C -0.979 175.926 176.870 0.060 0.000 1.004 39 L CA -0.481 54.437 54.840 0.130 0.000 0.820 39 L CB 2.132 44.367 42.059 0.293 0.000 1.247 39 L HN 0.543 nan 8.230 nan 0.000 0.416 40 I N 3.802 124.410 120.570 0.064 0.000 2.354 40 I HA 0.287 4.455 4.170 -0.004 0.000 0.286 40 I C -1.032 175.172 176.117 0.145 0.000 1.007 40 I CA -0.541 60.848 61.300 0.148 0.000 1.167 40 I CB 1.084 39.164 38.000 0.134 0.000 1.320 40 I HN 0.400 nan 8.210 nan 0.000 0.458 41 Y N 5.207 125.581 120.300 0.123 0.000 2.361 41 Y HA 0.297 4.845 4.550 -0.004 0.000 0.332 41 Y C 0.614 176.575 175.900 0.101 0.000 1.101 41 Y CA -0.794 57.343 58.100 0.062 0.000 1.137 41 Y CB 1.222 39.596 38.460 -0.144 0.000 1.207 41 Y HN 0.526 nan 8.280 nan 0.000 0.463 42 N N 2.389 121.217 118.700 0.212 0.000 2.456 42 N HA 0.522 5.260 4.740 -0.004 0.000 0.288 42 N C -0.838 174.544 175.510 -0.213 0.000 1.059 42 N CA -0.414 52.669 53.050 0.055 0.000 0.946 42 N CB 2.152 40.633 38.487 -0.011 0.000 1.150 42 N HN 0.497 nan 8.380 nan 0.000 0.479 43 V N -2.473 117.248 119.914 -0.322 0.000 3.119 43 V HA 1.036 5.154 4.120 -0.004 0.000 0.311 43 V C -0.431 175.492 176.094 -0.284 0.000 1.259 43 V CA -0.802 61.152 62.300 -0.578 0.000 1.067 43 V CB 1.021 32.158 31.823 -1.143 0.000 1.123 43 V HN 1.099 nan 8.190 nan 0.000 0.463 44 A N -0.364 122.321 122.820 -0.226 0.000 2.515 44 A HA 0.833 5.151 4.320 -0.004 0.000 0.299 44 A C -0.148 177.456 177.584 0.034 0.000 1.179 44 A CA -0.201 51.810 52.037 -0.044 0.000 0.656 44 A CB 0.661 19.682 19.000 0.035 0.000 1.306 44 A HN 1.293 nan 8.150 nan 0.000 0.459 45 S N 0.427 116.184 115.700 0.095 0.000 2.569 45 S HA 0.203 4.671 4.470 -0.004 0.000 0.274 45 S C 0.301 174.999 174.600 0.163 0.000 1.353 45 S CA 0.066 58.349 58.200 0.138 0.000 1.023 45 S CB 0.211 63.476 63.200 0.108 0.000 0.876 45 S HN 0.607 nan 8.310 nan 0.000 0.540 46 K N 1.007 121.504 120.400 0.161 0.000 2.273 46 K HA 0.249 4.567 4.320 -0.004 0.000 0.287 46 K C -0.361 176.269 176.600 0.050 0.000 1.089 46 K CA -0.438 55.919 56.287 0.118 0.000 0.909 46 K CB -0.139 32.399 32.500 0.064 0.000 1.123 46 K HN 0.667 nan 8.250 nan 0.000 0.473 47 c N 2.532 121.161 118.600 0.048 0.000 3.065 47 c HA 0.349 4.917 4.570 -0.004 0.000 0.285 47 c C 1.394 175.435 174.090 -0.081 0.000 1.257 47 c CA 0.141 56.489 56.329 0.032 0.000 1.691 47 c CB -0.191 42.387 42.510 0.113 0.000 2.089 47 c HN 1.093 nan 8.230 nan 0.000 0.630 48 G N -0.935 107.741 108.800 -0.206 0.000 2.551 48 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.186 48 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.186 48 G C -0.402 173.919 174.900 -0.964 0.000 1.002 48 G CA -0.276 44.464 45.100 -0.600 0.000 0.723 48 G HN 0.389 nan 8.290 nan 0.000 0.481 49 Y N 0.397 120.677 120.300 -0.033 0.000 2.457 49 Y HA 0.582 5.130 4.550 -0.003 0.000 0.343 49 Y C 0.747 176.638 175.900 -0.015 0.000 0.994 49 Y CA -0.163 57.917 58.100 -0.033 0.000 1.031 49 Y CB 2.472 40.910 38.460 -0.035 0.000 1.246 49 Y HN 0.237 nan 8.280 nan 0.000 0.449 50 T N -2.598 111.997 114.554 0.069 0.000 3.332 50 T HA 0.224 4.572 4.350 -0.004 0.000 0.304 50 T C 0.106 174.794 174.700 -0.020 0.000 0.971 50 T CA -0.562 61.529 62.100 -0.015 0.000 0.954 50 T CB -0.312 68.338 68.868 -0.363 0.000 1.175 50 T HN 0.686 nan 8.240 nan 0.000 0.519 51 K N 0.869 121.279 120.400 0.017 0.000 3.130 51 K HA -0.217 4.101 4.320 -0.004 0.000 0.282 51 K C 1.220 177.795 176.600 -0.041 0.000 1.145 51 K CA 0.817 57.089 56.287 -0.025 0.000 0.831 51 K CB -1.880 30.575 32.500 -0.076 0.000 1.226 51 K HN 1.050 nan 8.250 nan 0.000 0.478 52 G N -2.119 106.650 108.800 -0.052 0.000 2.213 52 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.226 52 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.226 52 G C 0.908 175.743 174.900 -0.108 0.000 0.992 52 G CA 0.488 45.553 45.100 -0.058 0.000 0.632 52 G HN 0.578 nan 8.290 nan 0.000 0.511 53 G N 0.177 108.862 108.800 -0.191 0.000 2.418 53 G HA2 -0.069 3.889 3.960 -0.004 0.000 0.217 53 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.217 53 G C 1.407 175.993 174.900 -0.525 0.000 1.158 53 G CA 1.769 46.725 45.100 -0.240 0.000 0.771 53 G HN 0.908 nan 8.290 nan 0.000 0.545 54 Y N 1.274 121.050 120.300 -0.874 0.000 2.145 54 Y HA -0.116 4.432 4.550 -0.004 0.000 0.286 54 Y C 2.639 178.480 175.900 -0.098 0.000 1.145 54 Y CA 2.210 60.033 58.100 -0.463 0.000 1.148 54 Y CB -0.346 37.943 38.460 -0.284 0.000 0.981 54 Y HN 0.367 nan 8.280 nan 0.000 0.507 55 E N -0.705 119.309 120.200 -0.310 0.000 2.072 55 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 55 E C 1.925 178.408 176.600 -0.197 0.000 0.985 55 E CA 1.831 58.053 56.400 -0.296 0.000 0.801 55 E CB -0.184 29.464 29.700 -0.087 0.000 0.750 55 E HN 0.523 nan 8.360 nan 0.000 0.452 56 T N 0.611 115.095 114.554 -0.116 0.000 2.708 56 T HA -0.123 4.225 4.350 -0.004 0.000 0.266 56 T C 1.867 176.565 174.700 -0.004 0.000 1.037 56 T CA 1.340 63.421 62.100 -0.032 0.000 1.146 56 T CB -0.366 68.519 68.868 0.028 0.000 0.865 56 T HN 0.364 nan 8.240 nan 0.000 0.435 57 A N 1.374 124.147 122.820 -0.078 0.000 1.883 57 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 57 A C 2.560 180.134 177.584 -0.016 0.000 1.186 57 A CA 2.257 54.183 52.037 -0.186 0.000 0.624 57 A CB -1.312 17.299 19.000 -0.650 0.000 0.822 57 A HN 0.486 nan 8.150 nan 0.000 0.444 58 T N -0.456 114.085 114.554 -0.022 0.000 2.821 58 T HA -0.095 4.253 4.350 -0.004 0.000 0.267 58 T C 2.001 176.763 174.700 0.103 0.000 1.046 58 T CA 1.810 63.967 62.100 0.096 0.000 1.139 58 T CB -0.485 68.214 68.868 -0.282 0.000 0.871 58 T HN 0.561 nan 8.240 nan 0.000 0.454 59 T N 2.490 117.044 114.554 0.001 0.000 2.674 59 T HA 0.046 4.394 4.350 -0.004 0.000 0.265 59 T C 1.997 176.713 174.700 0.026 0.000 1.039 59 T CA 0.912 63.009 62.100 -0.005 0.000 1.150 59 T CB -0.485 68.358 68.868 -0.041 0.000 0.864 59 T HN 0.234 nan 8.240 nan 0.000 0.427 60 L N -0.350 120.931 121.223 0.096 0.000 2.046 60 L HA -0.116 4.222 4.340 -0.004 0.000 0.208 60 L C 2.396 179.490 176.870 0.373 0.000 1.077 60 L CA 1.465 56.409 54.840 0.174 0.000 0.747 60 L CB -0.615 41.579 42.059 0.226 0.000 0.896 60 L HN 0.254 nan 8.230 nan 0.000 0.432 61 Y N 1.604 122.094 120.300 0.317 0.000 2.053 61 Y HA -0.310 4.238 4.550 -0.003 0.000 0.277 61 Y C 2.527 178.567 175.900 0.232 0.000 1.159 61 Y CA 1.880 60.181 58.100 0.335 0.000 1.125 61 Y CB -0.416 38.195 38.460 0.251 0.000 0.969 61 Y HN 0.216 nan 8.280 nan 0.000 0.492 62 N N 0.320 119.080 118.700 0.101 0.000 2.381 62 N HA -0.140 4.598 4.740 -0.004 0.000 0.182 62 N C 1.783 177.203 175.510 -0.149 0.000 1.025 62 N CA 1.140 54.139 53.050 -0.086 0.000 0.888 62 N CB -0.298 38.191 38.487 0.003 0.000 0.965 62 N HN 0.448 nan 8.380 nan 0.000 0.438 63 K N -0.654 119.617 120.400 -0.215 0.000 2.116 63 K HA -0.028 4.290 4.320 -0.004 0.000 0.203 63 K C 0.515 176.757 176.600 -0.598 0.000 1.052 63 K CA 0.929 56.909 56.287 -0.512 0.000 0.952 63 K CB 0.168 32.171 32.500 -0.829 0.000 0.729 63 K HN 0.129 nan 8.250 nan 0.000 0.446 64 Y N 0.315 120.613 120.300 -0.003 0.000 2.500 64 Y HA 0.118 4.666 4.550 -0.004 0.000 0.246 64 Y C 1.390 177.364 175.900 0.124 0.000 1.146 64 Y CA -0.326 57.781 58.100 0.011 0.000 1.230 64 Y CB 0.458 38.811 38.460 -0.180 0.000 1.214 64 Y HN -0.006 nan 8.280 nan 0.000 0.526 65 K N 0.015 120.501 120.400 0.143 0.000 2.152 65 K HA -0.161 4.157 4.320 -0.004 0.000 0.206 65 K C 1.805 178.445 176.600 0.066 0.000 1.048 65 K CA 1.799 58.114 56.287 0.046 0.000 0.933 65 K CB -0.551 31.726 32.500 -0.372 0.000 0.721 65 K HN 0.239 nan 8.250 nan 0.000 0.447 66 S N 0.931 116.655 115.700 0.041 0.000 2.507 66 S HA -0.080 4.388 4.470 -0.004 0.000 0.235 66 S C 1.534 176.185 174.600 0.086 0.000 0.988 66 S CA 0.505 58.733 58.200 0.047 0.000 0.944 66 S CB -0.095 63.118 63.200 0.021 0.000 0.762 66 S HN 0.329 nan 8.310 nan 0.000 0.526 67 Q N 0.522 120.403 119.800 0.135 0.000 2.360 67 Q HA 0.315 4.653 4.340 -0.004 0.000 0.202 67 Q C 1.501 177.593 176.000 0.153 0.000 0.915 67 Q CA 0.686 56.571 55.803 0.137 0.000 0.943 67 Q CB 0.125 28.954 28.738 0.152 0.000 1.064 67 Q HN 0.782 nan 8.270 nan 0.000 0.511 68 G N 1.076 109.982 108.800 0.175 0.000 2.201 68 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.212 68 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.212 68 G C -0.150 174.900 174.900 0.250 0.000 0.994 68 G CA -0.133 45.080 45.100 0.188 0.000 0.644 68 G HN 0.365 nan 8.290 nan 0.000 0.508 69 F N 2.337 122.362 119.950 0.125 0.000 2.459 69 F HA 0.675 5.200 4.527 -0.004 0.000 0.346 69 F C 0.466 176.369 175.800 0.172 0.000 1.128 69 F CA 0.972 59.055 58.000 0.138 0.000 1.268 69 F CB 1.594 40.681 39.000 0.145 0.000 1.161 69 F HN 0.140 nan 8.300 nan 0.000 0.583 70 T N 4.096 118.184 114.554 -0.776 0.000 2.838 70 T HA 0.683 5.031 4.350 -0.004 0.000 0.292 70 T C -1.775 172.419 174.700 -0.843 0.000 1.113 70 T CA -0.616 61.171 62.100 -0.522 0.000 1.008 70 T CB 1.306 70.039 68.868 -0.226 0.000 1.259 70 T HN 0.454 nan 8.240 nan 0.000 0.520 71 V N 3.247 122.909 119.914 -0.421 0.000 2.531 71 V HA 0.573 4.691 4.120 -0.004 0.000 0.301 71 V C -0.672 175.207 176.094 -0.358 0.000 1.034 71 V CA -0.714 61.314 62.300 -0.453 0.000 0.865 71 V CB 1.466 32.847 31.823 -0.737 0.000 0.995 71 V HN 0.696 nan 8.190 nan 0.000 0.424 72 L N 4.059 125.165 121.223 -0.195 0.000 2.346 72 L HA 0.893 5.231 4.340 -0.004 0.000 0.276 72 L C 0.104 176.944 176.870 -0.049 0.000 1.006 72 L CA -0.664 54.093 54.840 -0.138 0.000 0.817 72 L CB 1.992 43.979 42.059 -0.121 0.000 1.272 72 L HN 0.706 nan 8.230 nan 0.000 0.421 73 A N 2.965 125.741 122.820 -0.074 0.000 2.303 73 A HA 0.770 5.088 4.320 -0.004 0.000 0.320 73 A C -1.191 176.247 177.584 -0.242 0.000 1.192 73 A CA -0.300 51.730 52.037 -0.011 0.000 0.821 73 A CB 0.460 19.568 19.000 0.179 0.000 1.188 73 A HN 0.512 nan 8.150 nan 0.000 0.492 74 F N 4.266 124.211 119.950 -0.008 0.000 2.361 74 F HA 0.404 4.930 4.527 -0.003 0.000 0.364 74 F C -2.011 173.723 175.800 -0.110 0.000 1.117 74 F CA -2.236 55.742 58.000 -0.037 0.000 1.071 74 F CB 1.942 40.951 39.000 0.015 0.000 1.188 74 F HN 0.337 nan 8.300 nan 0.000 0.464 75 P HA 0.058 nan 4.420 nan 0.000 0.280 75 P C -0.192 177.111 177.300 0.004 0.000 1.244 75 P CA -0.207 62.879 63.100 -0.024 0.000 0.784 75 P CB 1.555 33.256 31.700 0.002 0.000 0.913 76 S N 2.083 117.766 115.700 -0.028 0.000 2.576 76 S HA 0.054 4.522 4.470 -0.004 0.000 0.276 76 S C 1.383 176.003 174.600 0.033 0.000 1.339 76 S CA -0.429 57.763 58.200 -0.015 0.000 1.039 76 S CB -0.352 62.831 63.200 -0.028 0.000 0.902 76 S HN 0.551 nan 8.310 nan 0.000 0.516 77 N N 1.948 120.684 118.700 0.059 0.000 2.461 77 N HA -0.057 4.681 4.740 -0.004 0.000 0.188 77 N C -0.364 175.217 175.510 0.118 0.000 1.134 77 N CA -0.042 53.062 53.050 0.090 0.000 0.878 77 N CB -0.106 38.442 38.487 0.101 0.000 0.972 77 N HN 0.621 nan 8.380 nan 0.000 0.456 78 Q N -0.880 118.979 119.800 0.098 0.000 2.481 78 Q HA -0.211 4.127 4.340 -0.004 0.000 0.258 78 Q C -1.000 175.082 176.000 0.135 0.000 0.961 78 Q CA 0.753 56.610 55.803 0.090 0.000 1.121 78 Q CB -2.255 26.531 28.738 0.081 0.000 1.503 78 Q HN 0.596 nan 8.270 nan 0.000 0.544 79 F N 0.879 120.830 119.950 0.003 0.000 2.411 79 F HA 0.535 5.062 4.527 -0.000 0.000 0.350 79 F C 1.122 176.920 175.800 -0.003 0.000 1.114 79 F CA 1.095 59.097 58.000 0.003 0.000 1.135 79 F CB 0.866 39.871 39.000 0.008 0.000 1.120 79 F HN 0.299 nan 8.300 nan 0.000 0.495 80 G N 3.718 112.044 108.800 -0.791 0.000 2.707 80 G HA2 0.093 4.051 3.960 -0.004 0.000 0.686 80 G HA3 0.093 4.051 3.960 -0.004 0.000 0.686 80 G C 0.236 174.986 174.900 -0.249 0.000 1.315 80 G CA -0.517 44.248 45.100 -0.558 0.000 0.832 80 G HN 1.397 nan 8.290 nan 0.000 0.573 81 G N -0.620 108.069 108.800 -0.185 0.000 3.609 81 G HA2 0.447 4.405 3.960 -0.004 0.000 0.280 81 G HA3 0.447 4.405 3.960 -0.004 0.000 0.280 81 G C 0.969 175.817 174.900 -0.087 0.000 1.155 81 G CA 1.175 46.209 45.100 -0.109 0.000 0.876 81 G HN 1.049 nan 8.290 nan 0.000 0.535 82 Q N -0.007 119.737 119.800 -0.094 0.000 2.194 82 Q HA 0.183 4.521 4.340 -0.004 0.000 0.214 82 Q C -0.194 175.765 176.000 -0.068 0.000 0.838 82 Q CA -0.054 55.702 55.803 -0.077 0.000 0.972 82 Q CB 0.287 28.980 28.738 -0.076 0.000 1.131 82 Q HN 0.230 nan 8.270 nan 0.000 0.498 83 E N 2.427 122.592 120.200 -0.057 0.000 2.371 83 E HA 0.353 4.701 4.350 -0.004 0.000 0.257 83 E C -2.226 174.347 176.600 -0.046 0.000 1.134 83 E CA -1.990 54.383 56.400 -0.046 0.000 0.919 83 E CB 0.073 29.759 29.700 -0.023 0.000 1.025 83 E HN 0.133 nan 8.360 nan 0.000 0.438 84 P HA 0.106 nan 4.420 nan 0.000 0.269 84 P C 0.049 177.358 177.300 0.015 0.000 1.217 84 P CA 0.677 63.756 63.100 -0.035 0.000 0.783 84 P CB 0.348 32.046 31.700 -0.003 0.000 0.898 85 G N 1.091 109.911 108.800 0.033 0.000 2.828 85 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.463 85 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.463 85 G C -0.481 174.461 174.900 0.071 0.000 1.394 85 G CA -0.653 44.512 45.100 0.108 0.000 0.862 85 G HN 0.731 nan 8.290 nan 0.000 0.540 86 N N 1.237 119.999 118.700 0.103 0.000 2.401 86 N HA 0.199 4.936 4.740 -0.004 0.000 0.255 86 N C 1.749 177.301 175.510 0.069 0.000 1.110 86 N CA 0.510 53.609 53.050 0.083 0.000 0.949 86 N CB 0.758 39.312 38.487 0.112 0.000 1.110 86 N HN 0.762 nan 8.380 nan 0.000 0.490 87 E N 2.400 122.622 120.200 0.036 0.000 2.268 87 E HA -0.162 4.186 4.350 -0.004 0.000 0.195 87 E C 0.269 176.887 176.600 0.031 0.000 0.995 87 E CA 1.089 57.504 56.400 0.026 0.000 0.836 87 E CB -0.055 29.644 29.700 -0.001 0.000 0.763 87 E HN 0.685 nan 8.360 nan 0.000 0.491 88 E N 0.859 121.078 120.200 0.030 0.000 2.435 88 E HA -0.101 4.247 4.350 -0.004 0.000 0.195 88 E C 1.747 178.360 176.600 0.022 0.000 1.029 88 E CA 0.281 56.686 56.400 0.008 0.000 0.865 88 E CB 0.104 29.800 29.700 -0.007 0.000 0.833 88 E HN 0.408 nan 8.360 nan 0.000 0.510 89 E N 1.334 121.593 120.200 0.099 0.000 2.031 89 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 89 E C 2.167 178.885 176.600 0.196 0.000 0.994 89 E CA 1.390 57.917 56.400 0.211 0.000 0.800 89 E CB -0.106 29.734 29.700 0.233 0.000 0.752 89 E HN 0.359 nan 8.360 nan 0.000 0.447 90 I N -1.081 119.570 120.570 0.134 0.000 2.756 90 I HA -0.130 4.038 4.170 -0.004 0.000 0.262 90 I C 2.397 178.553 176.117 0.065 0.000 1.225 90 I CA 0.951 62.319 61.300 0.113 0.000 1.472 90 I CB -0.203 37.852 38.000 0.091 0.000 1.094 90 I HN -0.056 nan 8.210 nan 0.000 0.454 91 K N 1.735 122.148 120.400 0.021 0.000 2.044 91 K HA -0.187 4.130 4.320 -0.004 0.000 0.204 91 K C 2.123 178.674 176.600 -0.082 0.000 1.049 91 K CA 1.910 58.183 56.287 -0.022 0.000 0.945 91 K CB -0.001 32.478 32.500 -0.035 0.000 0.724 91 K HN 0.583 nan 8.250 nan 0.000 0.440 92 E N -1.199 118.888 120.200 -0.188 0.000 2.250 92 E HA -0.009 4.339 4.350 -0.004 0.000 0.192 92 E C -0.445 175.851 176.600 -0.507 0.000 0.986 92 E CA 0.226 56.366 56.400 -0.434 0.000 0.849 92 E CB 0.290 29.572 29.700 -0.696 0.000 0.797 92 E HN -0.010 nan 8.360 nan 0.000 0.482 93 F N -0.078 119.895 119.950 0.039 0.000 2.598 93 F HA 0.368 4.893 4.527 -0.004 0.000 0.327 93 F C -0.209 175.615 175.800 0.039 0.000 1.057 93 F CA -1.296 56.730 58.000 0.043 0.000 0.957 93 F CB 1.486 40.521 39.000 0.058 0.000 1.278 93 F HN -0.371 nan 8.300 nan 0.000 0.484 94 V N 2.059 122.129 119.914 0.260 0.000 2.470 94 V HA 0.235 4.353 4.120 -0.004 0.000 0.276 94 V C -0.365 175.803 176.094 0.124 0.000 1.040 94 V CA -0.254 62.132 62.300 0.143 0.000 1.008 94 V CB 0.242 32.123 31.823 0.097 0.000 0.990 94 V HN 0.785 nan 8.190 nan 0.000 0.477 95 c N 3.981 122.643 118.600 0.103 0.000 2.634 95 c HA 0.839 5.406 4.570 -0.004 0.000 0.313 95 c C 0.580 174.707 174.090 0.061 0.000 1.198 95 c CA -0.655 55.725 56.329 0.084 0.000 1.605 95 c CB 1.672 44.247 42.510 0.109 0.000 2.196 95 c HN 0.962 nan 8.230 nan 0.000 0.486 96 T N -1.164 113.416 114.554 0.044 0.000 2.905 96 T HA 0.502 4.850 4.350 -0.004 0.000 0.283 96 T C -0.561 174.167 174.700 0.047 0.000 1.031 96 T CA -0.792 61.326 62.100 0.031 0.000 1.002 96 T CB 1.066 69.933 68.868 -0.002 0.000 1.200 96 T HN 0.773 nan 8.240 nan 0.000 0.560 97 K N 0.254 120.672 120.400 0.029 0.000 2.382 97 K HA 0.207 4.525 4.320 -0.004 0.000 0.275 97 K C -0.768 175.866 176.600 0.056 0.000 1.009 97 K CA -0.640 55.678 56.287 0.051 0.000 0.970 97 K CB 0.165 32.676 32.500 0.019 0.000 0.934 97 K HN 0.555 nan 8.250 nan 0.000 0.479 98 F N 4.146 124.082 119.950 -0.024 0.000 2.495 98 F HA 0.191 4.717 4.527 -0.002 0.000 0.365 98 F C -0.450 175.308 175.800 -0.069 0.000 1.090 98 F CA 0.438 58.419 58.000 -0.032 0.000 1.235 98 F CB 0.539 39.544 39.000 0.008 0.000 1.119 98 F HN 0.411 nan 8.300 nan 0.000 0.562 99 K N 4.856 124.660 120.400 -0.993 0.000 2.426 99 K HA 0.874 5.192 4.320 -0.004 0.000 0.251 99 K C -1.354 174.620 176.600 -1.042 0.000 0.941 99 K CA -1.078 54.748 56.287 -0.768 0.000 0.808 99 K CB 2.129 34.377 32.500 -0.422 0.000 1.265 99 K HN 0.720 nan 8.250 nan 0.000 0.432 100 A N 0.876 123.231 122.820 -0.775 0.000 2.581 100 A HA 0.292 4.610 4.320 -0.004 0.000 0.290 100 A C -0.152 177.053 177.584 -0.632 0.000 1.119 100 A CA -0.587 50.957 52.037 -0.821 0.000 0.670 100 A CB 1.430 19.597 19.000 -1.387 0.000 1.280 100 A HN 0.839 nan 8.150 nan 0.000 0.425 101 E N -0.755 119.090 120.200 -0.591 0.000 2.299 101 E HA 0.096 4.444 4.350 -0.004 0.000 0.193 101 E C -0.135 176.297 176.600 -0.281 0.000 0.998 101 E CA 0.567 56.826 56.400 -0.235 0.000 0.851 101 E CB -0.049 29.691 29.700 0.067 0.000 0.795 101 E HN 0.545 nan 8.360 nan 0.000 0.492 102 F N -0.175 119.517 119.950 -0.430 0.000 2.408 102 F HA 0.596 5.121 4.527 -0.004 0.000 0.325 102 F C -2.443 173.172 175.800 -0.307 0.000 1.082 102 F CA -3.732 53.845 58.000 -0.705 0.000 1.032 102 F CB -0.768 37.528 39.000 -1.174 0.000 1.259 102 F HN -0.298 nan 8.300 nan 0.000 0.503 103 P HA 0.258 nan 4.420 nan 0.000 0.268 103 P C -0.803 176.464 177.300 -0.055 0.000 1.204 103 P CA 0.227 63.298 63.100 -0.050 0.000 0.768 103 P CB 0.561 32.212 31.700 -0.081 0.000 0.842 104 I N 3.469 123.966 120.570 -0.121 0.000 2.389 104 I HA 0.311 4.479 4.170 -0.004 0.000 0.288 104 I C 0.431 176.397 176.117 -0.252 0.000 0.999 104 I CA -0.691 60.540 61.300 -0.115 0.000 1.129 104 I CB 1.190 39.192 38.000 0.004 0.000 1.288 104 I HN 0.124 nan 8.210 nan 0.000 0.444 105 M N 3.449 122.811 119.600 -0.396 0.000 2.363 105 M HA 0.521 4.998 4.480 -0.004 0.000 0.280 105 M C 0.508 176.668 176.300 -0.232 0.000 1.182 105 M CA -0.626 54.409 55.300 -0.442 0.000 0.974 105 M CB 0.894 32.983 32.600 -0.853 0.000 1.452 105 M HN 0.612 nan 8.290 nan 0.000 0.507 106 A N 1.032 123.757 122.820 -0.159 0.000 2.507 106 A HA 0.129 4.447 4.320 -0.004 0.000 0.235 106 A C 0.104 177.721 177.584 0.054 0.000 1.070 106 A CA -0.053 51.934 52.037 -0.083 0.000 0.768 106 A CB -0.228 18.751 19.000 -0.035 0.000 1.011 106 A HN 0.701 nan 8.150 nan 0.000 0.502 107 K N 0.251 120.702 120.400 0.084 0.000 2.319 107 K HA 0.451 4.769 4.320 -0.004 0.000 0.265 107 K C -0.139 176.548 176.600 0.145 0.000 1.000 107 K CA 0.391 56.741 56.287 0.105 0.000 0.943 107 K CB 0.350 32.905 32.500 0.092 0.000 0.950 107 K HN 0.674 nan 8.250 nan 0.000 0.485 108 I N -2.285 118.357 120.570 0.120 0.000 3.102 108 I HA 0.347 4.515 4.170 -0.004 0.000 0.310 108 I C -1.217 174.933 176.117 0.054 0.000 1.246 108 I CA -1.363 60.011 61.300 0.123 0.000 0.979 108 I CB 2.132 40.221 38.000 0.149 0.000 1.267 108 I HN 0.340 nan 8.210 nan 0.000 0.451 109 N N 1.298 120.039 118.700 0.067 0.000 2.520 109 N HA 0.367 5.105 4.740 -0.004 0.000 0.273 109 N C 0.629 176.089 175.510 -0.083 0.000 1.155 109 N CA -0.420 52.643 53.050 0.023 0.000 0.967 109 N CB 2.071 40.601 38.487 0.071 0.000 1.092 109 N HN 0.494 nan 8.380 nan 0.000 0.457 110 V N 1.308 121.116 119.914 -0.177 0.000 2.685 110 V HA 0.104 4.222 4.120 -0.004 0.000 0.244 110 V C 0.405 176.419 176.094 -0.134 0.000 1.054 110 V CA 0.989 63.085 62.300 -0.339 0.000 1.076 110 V CB -0.353 31.225 31.823 -0.408 0.000 0.725 110 V HN 0.642 nan 8.190 nan 0.000 0.467 111 N N -1.079 117.577 118.700 -0.073 0.000 2.577 111 N HA 0.627 5.365 4.740 -0.004 0.000 0.285 111 N C 0.216 175.714 175.510 -0.020 0.000 1.309 111 N CA 0.674 53.701 53.050 -0.039 0.000 0.798 111 N CB 1.824 40.279 38.487 -0.052 0.000 1.463 111 N HN 0.340 nan 8.380 nan 0.000 0.518 112 G N 0.300 109.090 108.800 -0.018 0.000 2.693 112 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.226 112 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.226 112 G C 0.403 175.307 174.900 0.006 0.000 1.354 112 G CA 0.027 45.119 45.100 -0.014 0.000 0.873 112 G HN 0.587 nan 8.290 nan 0.000 0.562 113 E N -0.124 120.083 120.200 0.011 0.000 2.204 113 E HA -0.110 4.238 4.350 -0.004 0.000 0.194 113 E C 1.948 178.569 176.600 0.036 0.000 0.989 113 E CA 1.195 57.608 56.400 0.022 0.000 0.824 113 E CB 0.026 29.740 29.700 0.022 0.000 0.756 113 E HN 0.358 nan 8.360 nan 0.000 0.477 114 N N 0.239 118.970 118.700 0.052 0.000 2.235 114 N HA 0.071 4.809 4.740 -0.004 0.000 0.209 114 N C -0.634 174.910 175.510 0.058 0.000 1.122 114 N CA -0.021 53.066 53.050 0.062 0.000 0.845 114 N CB 0.390 38.936 38.487 0.099 0.000 1.004 114 N HN 0.001 nan 8.380 nan 0.000 0.499 115 A N 0.487 123.336 122.820 0.048 0.000 2.540 115 A HA -0.013 4.305 4.320 -0.004 0.000 0.239 115 A C 0.161 177.803 177.584 0.097 0.000 1.061 115 A CA -0.103 51.967 52.037 0.054 0.000 0.758 115 A CB -0.197 18.825 19.000 0.038 0.000 0.991 115 A HN 0.552 nan 8.150 nan 0.000 0.502 116 H N 3.646 122.719 119.070 0.006 0.000 2.928 116 H HA 0.079 4.632 4.556 -0.004 0.000 0.338 116 H C -1.741 173.596 175.328 0.015 0.000 1.047 116 H CA -1.297 54.768 56.048 0.028 0.000 1.435 116 H CB 0.948 30.720 29.762 0.016 0.000 1.428 116 H HN 0.298 nan 8.280 nan 0.000 0.590 117 P HA -0.195 nan 4.420 nan 0.000 0.217 117 P C 1.778 179.013 177.300 -0.109 0.000 1.148 117 P CA 0.737 63.937 63.100 0.168 0.000 0.828 117 P CB 0.184 32.075 31.700 0.319 0.000 0.783 118 L N -1.674 119.543 121.223 -0.009 0.000 2.012 118 L HA -0.184 4.154 4.340 -0.004 0.000 0.210 118 L C 2.197 178.657 176.870 -0.684 0.000 1.073 118 L CA 1.959 56.323 54.840 -0.792 0.000 0.748 118 L CB -1.435 40.261 42.059 -0.605 0.000 0.891 118 L HN -0.077 nan 8.230 nan 0.000 0.431 119 Y N 0.350 120.395 120.300 -0.425 0.000 2.263 119 Y HA -0.157 4.391 4.550 -0.004 0.000 0.292 119 Y C 2.508 178.226 175.900 -0.303 0.000 1.130 119 Y CA 1.641 59.501 58.100 -0.401 0.000 1.179 119 Y CB -0.235 38.062 38.460 -0.272 0.000 0.998 119 Y HN 0.343 nan 8.280 nan 0.000 0.532 120 E N -1.008 119.153 120.200 -0.065 0.000 2.070 120 E HA -0.316 4.032 4.350 -0.004 0.000 0.197 120 E C 1.824 178.352 176.600 -0.120 0.000 1.004 120 E CA 1.762 58.130 56.400 -0.053 0.000 0.805 120 E CB -0.520 29.192 29.700 0.021 0.000 0.744 120 E HN 0.566 nan 8.360 nan 0.000 0.451 121 Y N 1.106 121.195 120.300 -0.351 0.000 2.145 121 Y HA -0.189 4.359 4.550 -0.003 0.000 0.286 121 Y C 2.159 177.807 175.900 -0.421 0.000 1.145 121 Y CA 1.642 59.527 58.100 -0.358 0.000 1.148 121 Y CB -0.160 37.948 38.460 -0.586 0.000 0.981 121 Y HN -0.064 nan 8.280 nan 0.000 0.507 122 M N -0.060 119.046 119.600 -0.823 0.000 2.175 122 M HA -0.203 4.274 4.480 -0.004 0.000 0.264 122 M C 2.052 177.883 176.300 -0.781 0.000 1.063 122 M CA 1.883 56.504 55.300 -1.131 0.000 1.119 122 M CB -0.337 31.183 32.600 -1.801 0.000 1.377 122 M HN 0.148 nan 8.290 nan 0.000 0.415 123 K N 0.330 120.430 120.400 -0.499 0.000 2.097 123 K HA -0.146 4.172 4.320 -0.004 0.000 0.205 123 K C 2.055 178.594 176.600 -0.102 0.000 1.050 123 K CA 1.126 57.347 56.287 -0.110 0.000 0.938 123 K CB -0.108 32.386 32.500 -0.010 0.000 0.718 123 K HN 0.204 nan 8.250 nan 0.000 0.442 124 K N 0.378 120.675 120.400 -0.171 0.000 2.155 124 K HA -0.063 4.254 4.320 -0.004 0.000 0.203 124 K C 1.690 178.197 176.600 -0.155 0.000 1.052 124 K CA 1.357 57.571 56.287 -0.122 0.000 0.948 124 K CB 0.173 32.621 32.500 -0.085 0.000 0.728 124 K HN -0.001 nan 8.250 nan 0.000 0.448 125 T N 0.890 115.273 114.554 -0.286 0.000 2.857 125 T HA 0.011 4.359 4.350 -0.004 0.000 0.266 125 T C 0.218 174.825 174.700 -0.155 0.000 1.048 125 T CA 1.029 62.964 62.100 -0.275 0.000 1.139 125 T CB 0.170 68.717 68.868 -0.534 0.000 0.874 125 T HN -0.006 nan 8.240 nan 0.000 0.455 126 K N 1.657 122.000 120.400 -0.095 0.000 2.624 126 K HA 0.266 4.584 4.320 -0.004 0.000 0.200 126 K C -2.325 174.308 176.600 0.054 0.000 1.036 126 K CA -2.280 54.009 56.287 0.003 0.000 1.029 126 K CB 1.580 34.133 32.500 0.087 0.000 1.317 126 K HN 0.113 nan 8.250 nan 0.000 0.555 127 P HA -0.024 nan 4.420 nan 0.000 0.241 127 P C 0.553 177.845 177.300 -0.013 0.000 1.191 127 P CA 0.463 63.564 63.100 0.002 0.000 0.771 127 P CB 0.486 32.174 31.700 -0.019 0.000 0.929 128 G N 1.566 110.342 108.800 -0.039 0.000 2.828 128 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.463 128 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.463 128 G C 0.458 175.340 174.900 -0.031 0.000 1.394 128 G CA -0.076 44.992 45.100 -0.053 0.000 0.862 128 G HN 0.286 nan 8.290 nan 0.000 0.540 129 I N -2.616 117.945 120.570 -0.015 0.000 4.035 129 I HA 0.562 4.730 4.170 -0.004 0.000 0.321 129 I C 0.923 177.048 176.117 0.015 0.000 1.289 129 I CA -0.076 61.222 61.300 -0.003 0.000 1.236 129 I CB 0.370 38.368 38.000 -0.005 0.000 1.076 129 I HN 0.404 nan 8.210 nan 0.000 0.418 130 L N 2.770 124.013 121.223 0.034 0.000 2.265 130 L HA 0.754 5.092 4.340 -0.004 0.000 0.288 130 L C 0.780 177.649 176.870 -0.002 0.000 1.058 130 L CA 0.525 55.393 54.840 0.047 0.000 0.809 130 L CB 0.573 42.713 42.059 0.134 0.000 1.179 130 L HN 0.459 nan 8.230 nan 0.000 0.429 131 A N 2.973 125.789 122.820 -0.007 0.000 5.483 131 A HA -0.314 4.004 4.320 -0.004 0.000 0.309 131 A C 0.716 178.279 177.584 -0.036 0.000 1.898 131 A CA 1.649 53.669 52.037 -0.029 0.000 0.716 131 A CB -2.637 16.332 19.000 -0.052 0.000 1.309 131 A HN 1.283 nan 8.150 nan 0.000 0.380 132 T N -1.835 112.688 114.554 -0.053 0.000 2.852 132 T HA 0.572 4.920 4.350 -0.004 0.000 0.281 132 T C 1.043 175.716 174.700 -0.044 0.000 0.993 132 T CA 0.501 62.575 62.100 -0.044 0.000 0.933 132 T CB 0.961 69.802 68.868 -0.045 0.000 1.187 132 T HN 1.298 nan 8.240 nan 0.000 0.559 133 K N -0.057 120.325 120.400 -0.029 0.000 2.486 133 K HA 0.317 4.635 4.320 -0.004 0.000 0.194 133 K C 1.011 177.609 176.600 -0.004 0.000 1.033 133 K CA 0.142 56.423 56.287 -0.011 0.000 1.004 133 K CB -0.467 32.030 32.500 -0.005 0.000 0.798 133 K HN 0.647 nan 8.250 nan 0.000 0.495 134 A N 2.083 124.882 122.820 -0.035 0.000 2.547 134 A HA 0.157 4.475 4.320 -0.004 0.000 0.233 134 A C 0.268 177.818 177.584 -0.057 0.000 1.067 134 A CA -0.284 51.728 52.037 -0.043 0.000 0.763 134 A CB -0.014 18.939 19.000 -0.079 0.000 1.007 134 A HN 0.298 nan 8.150 nan 0.000 0.506 135 I N 2.035 122.590 120.570 -0.025 0.000 2.379 135 I HA 0.089 4.257 4.170 -0.004 0.000 0.290 135 I C 0.942 176.953 176.117 -0.176 0.000 1.063 135 I CA 0.432 61.708 61.300 -0.040 0.000 1.351 135 I CB 0.626 38.656 38.000 0.051 0.000 1.410 135 I HN 0.833 nan 8.210 nan 0.000 0.505 136 K N 5.196 125.365 120.400 -0.385 0.000 2.211 136 K HA 0.075 4.393 4.320 -0.004 0.000 0.201 136 K C -0.174 176.060 176.600 -0.610 0.000 1.052 136 K CA 0.884 56.738 56.287 -0.722 0.000 0.973 136 K CB 0.460 32.080 32.500 -1.467 0.000 0.766 136 K HN 0.469 nan 8.250 nan 0.000 0.466 137 W N 1.618 122.946 121.300 0.047 0.000 2.819 137 W HA 0.326 4.985 4.660 -0.003 0.000 0.337 137 W C -0.596 175.980 176.519 0.095 0.000 1.077 137 W CA -1.352 56.038 57.345 0.074 0.000 1.226 137 W CB 0.299 29.811 29.460 0.087 0.000 1.419 137 W HN -0.048 nan 8.180 nan 0.000 0.502 138 N N 1.040 119.949 118.700 0.348 0.000 2.374 138 N HA 0.071 4.809 4.740 -0.004 0.000 0.241 138 N C -0.205 175.566 175.510 0.434 0.000 1.262 138 N CA 0.274 53.494 53.050 0.283 0.000 0.880 138 N CB 0.207 38.863 38.487 0.283 0.000 1.105 138 N HN 0.364 nan 8.380 nan 0.000 0.438 139 F N -1.679 118.407 119.950 0.226 0.000 3.034 139 F HA -0.279 4.245 4.527 -0.005 0.000 0.286 139 F C 0.417 176.417 175.800 0.333 0.000 0.804 139 F CA 0.318 58.530 58.000 0.353 0.000 1.161 139 F CB -2.405 36.767 39.000 0.287 0.000 1.317 139 F HN 0.375 nan 8.300 nan 0.000 0.453 140 T N 0.808 115.554 114.554 0.320 0.000 2.940 140 T HA 0.428 4.776 4.350 -0.004 0.000 0.309 140 T C 0.395 175.063 174.700 -0.053 0.000 1.056 140 T CA 0.512 62.704 62.100 0.152 0.000 1.137 140 T CB 1.110 70.059 68.868 0.135 0.000 0.976 140 T HN 0.441 nan 8.240 nan 0.000 0.547 141 S N 1.398 116.928 115.700 -0.283 0.000 2.569 141 S HA 0.765 5.232 4.470 -0.004 0.000 0.280 141 S C -1.312 173.009 174.600 -0.466 0.000 1.111 141 S CA -1.036 56.889 58.200 -0.458 0.000 0.887 141 S CB 1.085 63.694 63.200 -0.985 0.000 1.095 141 S HN 0.410 nan 8.310 nan 0.000 0.476 142 F N 1.338 121.196 119.950 -0.154 0.000 2.444 142 F HA 0.554 5.078 4.527 -0.004 0.000 0.342 142 F C -0.210 175.561 175.800 -0.048 0.000 1.121 142 F CA -1.010 56.911 58.000 -0.131 0.000 0.997 142 F CB 1.601 40.474 39.000 -0.211 0.000 1.130 142 F HN 0.541 nan 8.300 nan 0.000 0.454 143 L N 5.500 126.819 121.223 0.160 0.000 2.290 143 L HA 0.492 4.830 4.340 -0.004 0.000 0.284 143 L C -0.830 176.118 176.870 0.130 0.000 1.078 143 L CA -0.112 54.846 54.840 0.197 0.000 0.815 143 L CB 0.005 42.236 42.059 0.288 0.000 1.162 143 L HN 0.313 nan 8.230 nan 0.000 0.435 144 I N 4.420 125.067 120.570 0.128 0.000 2.404 144 I HA 0.328 4.496 4.170 -0.004 0.000 0.293 144 I C 0.040 176.226 176.117 0.115 0.000 0.992 144 I CA -0.713 60.636 61.300 0.081 0.000 1.149 144 I CB 1.224 39.247 38.000 0.039 0.000 1.315 144 I HN 0.659 nan 8.210 nan 0.000 0.446 145 D N 5.942 126.400 120.400 0.097 0.000 2.425 145 D HA 0.175 4.813 4.640 -0.004 0.000 0.274 145 D C 0.839 177.229 176.300 0.151 0.000 1.242 145 D CA -0.244 53.824 54.000 0.113 0.000 1.060 145 D CB 0.634 41.484 40.800 0.085 0.000 1.112 145 D HN 0.417 nan 8.370 nan 0.000 0.561 146 R N -1.020 119.566 120.500 0.145 0.000 2.235 146 R HA 0.025 4.363 4.340 -0.004 0.000 0.213 146 R C 0.494 176.918 176.300 0.208 0.000 1.059 146 R CA 0.962 57.161 56.100 0.165 0.000 0.997 146 R CB -0.082 30.288 30.300 0.116 0.000 0.884 146 R HN 0.435 nan 8.270 nan 0.000 0.462 147 D N -0.813 119.706 120.400 0.198 0.000 2.369 147 D HA 0.104 4.741 4.640 -0.004 0.000 0.211 147 D C 1.004 177.499 176.300 0.324 0.000 1.077 147 D CA 0.724 54.862 54.000 0.230 0.000 0.842 147 D CB 1.047 41.937 40.800 0.149 0.000 0.947 147 D HN 0.374 nan 8.370 nan 0.000 0.509 148 G N 0.788 109.741 108.800 0.255 0.000 2.141 148 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.231 148 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.231 148 G C 0.277 175.166 174.900 -0.019 0.000 0.984 148 G CA 0.011 45.094 45.100 -0.028 0.000 0.660 148 G HN 0.252 nan 8.290 nan 0.000 0.525 149 V N 2.035 121.990 119.914 0.070 0.000 2.461 149 V HA 0.426 4.544 4.120 -0.004 0.000 0.275 149 V C -1.595 174.510 176.094 0.018 0.000 1.047 149 V CA -1.520 60.826 62.300 0.076 0.000 0.955 149 V CB 1.485 33.355 31.823 0.080 0.000 0.988 149 V HN 0.133 nan 8.190 nan 0.000 0.471 150 P HA 0.095 nan 4.420 nan 0.000 0.271 150 P C 0.459 177.731 177.300 -0.047 0.000 1.226 150 P CA 0.216 63.271 63.100 -0.075 0.000 0.765 150 P CB 0.808 32.375 31.700 -0.221 0.000 0.835 151 V N 0.069 119.976 119.914 -0.011 0.000 3.604 151 V HA 0.411 4.529 4.120 -0.004 0.000 0.277 151 V C 0.347 176.397 176.094 -0.074 0.000 1.399 151 V CA 0.364 62.648 62.300 -0.026 0.000 1.034 151 V CB -0.254 31.572 31.823 0.005 0.000 0.824 151 V HN 0.411 nan 8.190 nan 0.000 0.439 152 E N 0.467 120.601 120.200 -0.110 0.000 2.390 152 E HA 0.572 4.920 4.350 -0.004 0.000 0.280 152 E C -0.993 175.350 176.600 -0.427 0.000 0.992 152 E CA -0.602 55.604 56.400 -0.324 0.000 0.790 152 E CB 2.250 31.640 29.700 -0.517 0.000 1.248 152 E HN 0.335 nan 8.360 nan 0.000 0.447 153 R N 3.301 123.438 120.500 -0.604 0.000 2.387 153 R HA 0.549 4.886 4.340 -0.004 0.000 0.314 153 R C -1.468 174.384 176.300 -0.747 0.000 0.958 153 R CA -0.427 55.241 56.100 -0.721 0.000 0.846 153 R CB 0.597 30.549 30.300 -0.581 0.000 1.147 153 R HN 0.349 nan 8.270 nan 0.000 0.447 154 F N 1.996 121.762 119.950 -0.307 0.000 2.495 154 F HA 0.318 4.843 4.527 -0.004 0.000 0.327 154 F C 0.611 176.340 175.800 -0.118 0.000 1.103 154 F CA -0.512 57.387 58.000 -0.168 0.000 0.949 154 F CB 2.144 41.060 39.000 -0.139 0.000 1.142 154 F HN 0.567 nan 8.300 nan 0.000 0.457 155 S N 3.250 119.040 115.700 0.149 0.000 2.608 155 S HA 0.262 4.730 4.470 -0.004 0.000 0.261 155 S C -1.745 172.913 174.600 0.095 0.000 1.314 155 S CA -0.942 57.321 58.200 0.104 0.000 0.992 155 S CB 0.955 64.128 63.200 -0.045 0.000 0.935 155 S HN 0.483 nan 8.310 nan 0.000 0.564 156 P HA 0.035 nan 4.420 nan 0.000 0.222 156 P C 1.323 178.653 177.300 0.049 0.000 1.147 156 P CA 1.462 64.656 63.100 0.156 0.000 0.790 156 P CB -0.595 31.210 31.700 0.175 0.000 0.780 157 G N -0.190 108.575 108.800 -0.059 0.000 2.813 157 G HA2 0.189 4.146 3.960 -0.004 0.000 0.209 157 G HA3 0.189 4.146 3.960 -0.004 0.000 0.209 157 G C 0.727 175.606 174.900 -0.035 0.000 1.150 157 G CA 0.249 45.307 45.100 -0.070 0.000 0.785 157 G HN 0.451 nan 8.290 nan 0.000 0.535 158 A N 0.810 123.629 122.820 -0.002 0.000 2.531 158 A HA 0.507 4.825 4.320 -0.004 0.000 0.236 158 A C 1.036 178.579 177.584 -0.069 0.000 1.062 158 A CA 0.460 52.487 52.037 -0.017 0.000 0.760 158 A CB 0.211 19.219 19.000 0.013 0.000 0.995 158 A HN 0.783 nan 8.150 nan 0.000 0.501 159 S N 1.317 116.967 115.700 -0.084 0.000 2.707 159 S HA 0.402 4.870 4.470 -0.004 0.000 0.276 159 S C 1.041 175.575 174.600 -0.110 0.000 1.179 159 S CA -0.139 58.016 58.200 -0.075 0.000 0.992 159 S CB 1.016 64.186 63.200 -0.052 0.000 1.030 159 S HN 0.683 nan 8.310 nan 0.000 0.554 160 V N 1.683 121.554 119.914 -0.072 0.000 2.343 160 V HA -0.146 3.972 4.120 -0.004 0.000 0.247 160 V C 2.715 178.765 176.094 -0.074 0.000 1.051 160 V CA 1.820 64.081 62.300 -0.066 0.000 1.036 160 V CB -0.815 30.986 31.823 -0.035 0.000 0.654 160 V HN 0.813 nan 8.190 nan 0.000 0.451 161 K N -0.442 119.925 120.400 -0.056 0.000 2.057 161 K HA -0.185 4.132 4.320 -0.004 0.000 0.207 161 K C 1.924 178.485 176.600 -0.064 0.000 1.049 161 K CA 1.549 57.809 56.287 -0.045 0.000 0.931 161 K CB -0.555 31.928 32.500 -0.028 0.000 0.714 161 K HN 0.460 nan 8.250 nan 0.000 0.440 162 D N 1.034 121.384 120.400 -0.084 0.000 2.106 162 D HA -0.167 4.471 4.640 -0.004 0.000 0.191 162 D C 1.941 178.134 176.300 -0.178 0.000 0.997 162 D CA 1.157 55.105 54.000 -0.087 0.000 0.834 162 D CB -0.224 40.522 40.800 -0.090 0.000 0.956 162 D HN 0.209 nan 8.370 nan 0.000 0.448 163 I N 0.621 120.952 120.570 -0.398 0.000 2.439 163 I HA -0.148 4.020 4.170 -0.004 0.000 0.251 163 I C 2.093 178.081 176.117 -0.216 0.000 1.139 163 I CA 0.720 61.678 61.300 -0.571 0.000 1.438 163 I CB -0.220 37.357 38.000 -0.705 0.000 1.085 163 I HN -0.022 nan 8.210 nan 0.000 0.427 164 E N 0.875 120.989 120.200 -0.144 0.000 2.204 164 E HA -0.276 4.071 4.350 -0.004 0.000 0.195 164 E C 1.962 178.515 176.600 -0.078 0.000 0.990 164 E CA 1.070 57.403 56.400 -0.112 0.000 0.821 164 E CB -0.065 29.608 29.700 -0.045 0.000 0.750 164 E HN 0.495 nan 8.360 nan 0.000 0.477 165 E N 1.001 121.178 120.200 -0.037 0.000 2.204 165 E HA -0.215 4.133 4.350 -0.004 0.000 0.195 165 E C 1.456 178.062 176.600 0.009 0.000 0.990 165 E CA 1.067 57.463 56.400 -0.006 0.000 0.821 165 E CB 0.266 29.978 29.700 0.020 0.000 0.750 165 E HN -0.024 nan 8.360 nan 0.000 0.477 166 K N -0.087 120.336 120.400 0.039 0.000 2.335 166 K HA 0.041 4.359 4.320 -0.004 0.000 0.195 166 K C 2.002 178.609 176.600 0.011 0.000 1.058 166 K CA 0.211 56.535 56.287 0.063 0.000 0.988 166 K CB -0.136 32.468 32.500 0.173 0.000 0.880 166 K HN 0.180 nan 8.250 nan 0.000 0.513 167 L N 1.454 122.647 121.223 -0.051 0.000 2.095 167 L HA 0.092 4.430 4.340 -0.004 0.000 0.204 167 L C 1.957 178.697 176.870 -0.217 0.000 1.080 167 L CA 1.277 56.032 54.840 -0.142 0.000 0.759 167 L CB -0.353 41.541 42.059 -0.275 0.000 0.914 167 L HN -0.023 nan 8.230 nan 0.000 0.439 168 I N 0.662 121.089 120.570 -0.239 0.000 2.208 168 I HA -0.177 3.990 4.170 -0.004 0.000 0.245 168 I C -0.415 175.619 176.117 -0.139 0.000 1.097 168 I CA 1.114 62.263 61.300 -0.251 0.000 1.363 168 I CB -1.485 36.401 38.000 -0.191 0.000 1.051 168 I HN 0.309 nan 8.210 nan 0.000 0.413 169 P HA -0.082 nan 4.420 nan 0.000 0.230 169 P C 1.502 178.783 177.300 -0.031 0.000 1.158 169 P CA 1.216 64.291 63.100 -0.043 0.000 0.769 169 P CB -0.056 31.631 31.700 -0.022 0.000 0.807 170 L N -2.250 118.950 121.223 -0.039 0.000 2.529 170 L HA 0.115 4.453 4.340 -0.004 0.000 0.223 170 L C 1.419 178.285 176.870 -0.007 0.000 1.113 170 L CA -0.003 54.834 54.840 -0.004 0.000 0.861 170 L CB -0.358 41.716 42.059 0.024 0.000 1.012 170 L HN -0.052 nan 8.230 nan 0.000 0.461 171 L N 0.000 121.186 121.223 -0.062 0.000 2.949 171 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 171 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 171 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502