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 2yas_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 3 F N 0.351 120.355 119.950 0.090 0.000 2.458 3 F HA 0.881 5.408 4.527 0.001 0.000 0.330 3 F C 0.776 176.683 175.800 0.177 0.000 1.082 3 F CA -0.356 57.735 58.000 0.152 0.000 0.995 3 F CB 1.993 40.997 39.000 0.007 0.000 1.170 3 F HN 1.041 nan 8.300 nan 0.000 0.478 4 A N 0.663 123.767 122.820 0.473 0.000 2.530 4 A HA 0.560 4.880 4.320 0.001 0.000 0.288 4 A C -1.766 175.770 177.584 -0.081 0.000 1.172 4 A CA -0.647 51.364 52.037 -0.043 0.000 0.733 4 A CB 1.316 19.999 19.000 -0.530 0.000 1.320 4 A HN 0.893 nan 8.150 nan 0.000 0.419 5 H N 0.253 119.150 119.070 -0.288 0.000 2.623 5 H HA 0.568 5.124 4.556 0.001 0.000 0.299 5 H C -1.564 173.560 175.328 -0.339 0.000 1.052 5 H CA -0.588 55.346 56.048 -0.189 0.000 1.231 5 H CB 0.253 29.988 29.762 -0.045 0.000 1.389 5 H HN 0.407 nan 8.280 nan 0.000 0.469 6 F N 4.331 124.361 119.950 0.133 0.000 2.404 6 F HA 0.230 4.758 4.527 0.002 0.000 0.345 6 F C -0.109 175.604 175.800 -0.145 0.000 1.110 6 F CA -0.657 57.292 58.000 -0.085 0.000 1.130 6 F CB 1.365 40.254 39.000 -0.185 0.000 1.129 6 F HN 0.222 nan 8.300 nan 0.000 0.500 7 V N 5.601 125.442 119.914 -0.122 0.000 2.313 7 V HA 0.320 4.441 4.120 0.001 0.000 0.278 7 V C -0.142 175.718 176.094 -0.390 0.000 1.017 7 V CA -0.735 61.371 62.300 -0.324 0.000 0.823 7 V CB 1.055 32.629 31.823 -0.415 0.000 1.010 7 V HN 0.515 nan 8.190 nan 0.000 0.443 8 L N 6.392 127.284 121.223 -0.551 0.000 2.276 8 L HA 0.610 4.950 4.340 0.001 0.000 0.286 8 L C -0.525 176.014 176.870 -0.552 0.000 1.061 8 L CA -0.282 53.984 54.840 -0.956 0.000 0.807 8 L CB 1.222 42.209 42.059 -1.786 0.000 1.177 8 L HN 0.483 nan 8.230 nan 0.000 0.429 9 I N 2.549 122.975 120.570 -0.239 0.000 2.448 9 I HA 0.199 4.370 4.170 0.001 0.000 0.281 9 I C 0.017 176.289 176.117 0.258 0.000 1.027 9 I CA -0.752 60.534 61.300 -0.024 0.000 1.111 9 I CB 1.174 39.093 38.000 -0.136 0.000 1.236 9 I HN 0.641 nan 8.210 nan 0.000 0.452 10 H N 2.738 122.013 119.070 0.341 0.000 2.730 10 H HA 0.359 4.916 4.556 0.001 0.000 0.376 10 H C 0.221 175.586 175.328 0.062 0.000 1.299 10 H CA -0.403 55.692 56.048 0.078 0.000 1.447 10 H CB 0.453 30.171 29.762 -0.074 0.000 1.493 10 H HN 0.438 nan 8.280 nan 0.000 0.619 11 T N 0.172 114.816 114.554 0.151 0.000 2.824 11 T HA 0.342 4.693 4.350 0.001 0.000 0.277 11 T C 0.629 175.617 174.700 0.479 0.000 0.975 11 T CA -0.532 61.699 62.100 0.219 0.000 0.966 11 T CB 0.014 68.865 68.868 -0.028 0.000 1.054 11 T HN 0.666 nan 8.240 nan 0.000 0.533 12 I N 0.066 120.910 120.570 0.456 0.000 2.880 12 I HA 0.183 4.353 4.170 0.001 0.000 0.296 12 I C 0.913 177.307 176.117 0.461 0.000 1.220 12 I CA -0.601 60.943 61.300 0.407 0.000 1.435 12 I CB -0.541 37.604 38.000 0.241 0.000 1.339 12 I HN 0.855 nan 8.210 nan 0.000 0.583 13 C N 1.914 121.428 119.300 0.357 0.000 4.593 13 C HA -0.193 4.267 4.460 0.001 0.000 0.263 13 C C 0.627 175.773 174.990 0.259 0.000 1.378 13 C CA 1.156 60.349 59.018 0.292 0.000 1.666 13 C CB -3.671 24.245 27.740 0.292 0.000 1.603 13 C HN 1.009 nan 8.230 nan 0.000 0.704 14 H N -1.027 118.131 119.070 0.146 0.000 2.960 14 H HA 0.769 5.325 4.556 0.001 0.000 0.302 14 H C 0.636 175.629 175.328 -0.559 0.000 1.515 14 H CA 0.791 56.788 56.048 -0.084 0.000 1.431 14 H CB 0.863 30.463 29.762 -0.270 0.000 1.890 14 H HN 0.421 nan 8.280 nan 0.000 0.762 15 G N -1.586 106.656 108.800 -0.929 0.000 2.721 15 G HA2 0.459 4.420 3.960 0.001 0.000 0.296 15 G HA3 0.459 4.420 3.960 0.001 0.000 0.296 15 G C 0.236 174.716 174.900 -0.699 0.000 1.383 15 G CA -0.240 44.281 45.100 -0.964 0.000 0.788 15 G HN 0.679 nan 8.290 nan 0.000 0.500 16 A N -0.174 122.588 122.820 -0.096 0.000 1.997 16 A HA -0.076 4.245 4.320 0.001 0.000 0.221 16 A C 2.018 179.668 177.584 0.110 0.000 1.172 16 A CA 2.336 54.476 52.037 0.171 0.000 0.645 16 A CB -1.122 18.006 19.000 0.213 0.000 0.813 16 A HN 1.091 nan 8.150 nan 0.000 0.454 17 W N -0.890 120.470 121.300 0.102 0.000 2.341 17 W HA -0.200 4.460 4.660 0.001 0.000 0.283 17 W C 1.405 178.003 176.519 0.132 0.000 1.215 17 W CA 1.010 58.405 57.345 0.083 0.000 1.211 17 W CB -1.078 28.370 29.460 -0.020 0.000 1.131 17 W HN 0.322 nan 8.180 nan 0.000 0.552 18 I N 0.510 120.748 120.570 -0.554 0.000 2.567 18 I HA -0.150 4.021 4.170 0.001 0.000 0.257 18 I C 1.324 177.226 176.117 -0.359 0.000 1.184 18 I CA 0.895 61.873 61.300 -0.536 0.000 1.451 18 I CB -0.651 36.737 38.000 -1.021 0.000 1.089 18 I HN -0.006 nan 8.210 nan 0.000 0.441 19 W N 0.401 121.680 121.300 -0.035 0.000 3.388 19 W HA 0.105 4.766 4.660 0.002 0.000 0.324 19 W C 2.246 178.765 176.519 0.001 0.000 1.250 19 W CA 0.146 57.455 57.345 -0.060 0.000 1.809 19 W CB -0.612 28.793 29.460 -0.091 0.000 1.083 19 W HN 0.299 nan 8.180 nan 0.000 0.685 20 H N -0.015 119.169 119.070 0.189 0.000 2.489 20 H HA -0.013 4.544 4.556 0.001 0.000 0.293 20 H C 1.181 176.581 175.328 0.120 0.000 1.066 20 H CA 1.252 57.397 56.048 0.161 0.000 1.305 20 H CB -0.061 29.801 29.762 0.167 0.000 1.386 20 H HN 0.236 nan 8.280 nan 0.000 0.551 21 K N -0.113 120.049 120.400 -0.396 0.000 2.168 21 K HA 0.042 4.362 4.320 0.001 0.000 0.201 21 K C 2.285 178.842 176.600 -0.070 0.000 1.049 21 K CA 0.544 56.678 56.287 -0.255 0.000 0.974 21 K CB 0.211 32.526 32.500 -0.308 0.000 0.792 21 K HN 0.085 nan 8.250 nan 0.000 0.463 22 L N 2.209 123.429 121.223 -0.005 0.000 2.109 22 L HA -0.082 4.259 4.340 0.001 0.000 0.207 22 L C 2.212 179.082 176.870 -0.000 0.000 1.086 22 L CA 1.737 56.589 54.840 0.021 0.000 0.760 22 L CB -0.275 41.849 42.059 0.109 0.000 0.910 22 L HN -0.008 nan 8.230 nan 0.000 0.437 23 K N -0.066 120.356 120.400 0.036 0.000 2.009 23 K HA -0.126 4.194 4.320 0.001 0.000 0.210 23 K C -0.604 176.004 176.600 0.013 0.000 1.049 23 K CA 1.893 58.186 56.287 0.010 0.000 0.929 23 K CB -1.108 31.421 32.500 0.048 0.000 0.714 23 K HN 0.297 nan 8.250 nan 0.000 0.440 24 P HA -0.167 nan 4.420 nan 0.000 0.218 24 P C 1.481 178.785 177.300 0.008 0.000 1.149 24 P CA 0.912 64.022 63.100 0.017 0.000 0.817 24 P CB -0.026 31.688 31.700 0.024 0.000 0.785 25 L N -0.457 120.766 121.223 0.001 0.000 2.056 25 L HA -0.084 4.257 4.340 0.001 0.000 0.207 25 L C 2.529 179.408 176.870 0.016 0.000 1.078 25 L CA 1.589 56.429 54.840 0.000 0.000 0.749 25 L CB -1.538 40.514 42.059 -0.012 0.000 0.901 25 L HN -0.176 nan 8.230 nan 0.000 0.433 26 L N -0.828 120.401 121.223 0.010 0.000 2.083 26 L HA -0.225 4.116 4.340 0.001 0.000 0.209 26 L C 2.444 179.396 176.870 0.137 0.000 1.083 26 L CA 1.421 56.311 54.840 0.084 0.000 0.752 26 L CB -0.560 41.486 42.059 -0.022 0.000 0.899 26 L HN 0.345 nan 8.230 nan 0.000 0.433 27 E N 0.114 120.347 120.200 0.054 0.000 2.150 27 E HA -0.175 4.176 4.350 0.001 0.000 0.193 27 E C 2.183 178.757 176.600 -0.044 0.000 0.985 27 E CA 1.000 57.401 56.400 0.002 0.000 0.814 27 E CB -0.147 29.547 29.700 -0.010 0.000 0.752 27 E HN 0.490 nan 8.360 nan 0.000 0.466 28 A N 0.633 123.441 122.820 -0.019 0.000 2.168 28 A HA -0.041 4.280 4.320 0.001 0.000 0.215 28 A C 1.890 179.454 177.584 -0.034 0.000 1.152 28 A CA 0.611 52.630 52.037 -0.029 0.000 0.716 28 A CB -0.229 18.766 19.000 -0.009 0.000 0.794 28 A HN 0.141 nan 8.150 nan 0.000 0.465 29 L N -1.804 119.404 121.223 -0.025 0.000 2.567 29 L HA 0.228 4.568 4.340 0.001 0.000 0.225 29 L C 1.650 178.386 176.870 -0.224 0.000 1.119 29 L CA 0.653 55.471 54.840 -0.036 0.000 0.871 29 L CB 0.139 42.248 42.059 0.084 0.000 1.036 29 L HN 0.541 nan 8.230 nan 0.000 0.459 30 G N -1.340 107.239 108.800 -0.368 0.000 2.179 30 G HA2 -0.190 3.771 3.960 0.001 0.000 0.220 30 G HA3 -0.190 3.771 3.960 0.001 0.000 0.220 30 G C 0.194 174.577 174.900 -0.860 0.000 0.990 30 G CA -0.536 44.086 45.100 -0.797 0.000 0.646 30 G HN 0.325 nan 8.290 nan 0.000 0.517 31 H N 0.141 119.123 119.070 -0.147 0.000 2.547 31 H HA 0.542 5.098 4.556 0.001 0.000 0.362 31 H C 0.500 175.794 175.328 -0.058 0.000 1.181 31 H CA 0.266 56.315 56.048 0.001 0.000 1.376 31 H CB 1.458 31.401 29.762 0.302 0.000 1.488 31 H HN 0.223 nan 8.280 nan 0.000 0.583 32 K N 1.055 121.505 120.400 0.083 0.000 2.172 32 K HA 0.349 4.670 4.320 0.001 0.000 0.276 32 K C -1.370 175.265 176.600 0.058 0.000 1.013 32 K CA -0.456 55.787 56.287 -0.072 0.000 0.913 32 K CB 0.578 32.881 32.500 -0.327 0.000 1.055 32 K HN 0.296 nan 8.250 nan 0.000 0.461 33 V N 3.464 123.396 119.914 0.030 0.000 2.638 33 V HA 0.448 4.568 4.120 0.001 0.000 0.306 33 V C -0.751 175.369 176.094 0.042 0.000 1.052 33 V CA -0.871 61.486 62.300 0.094 0.000 0.885 33 V CB 2.155 34.004 31.823 0.044 0.000 0.999 33 V HN 0.883 nan 8.190 nan 0.000 0.424 34 T N 3.841 118.419 114.554 0.040 0.000 2.786 34 T HA 0.697 5.048 4.350 0.001 0.000 0.283 34 T C -0.122 174.447 174.700 -0.218 0.000 0.992 34 T CA -0.280 61.765 62.100 -0.091 0.000 0.954 34 T CB 1.494 70.227 68.868 -0.225 0.000 0.934 34 T HN 0.935 nan 8.240 nan 0.000 0.440 35 A N 4.639 127.370 122.820 -0.148 0.000 2.293 35 A HA 0.692 5.013 4.320 0.001 0.000 0.312 35 A C -0.200 177.365 177.584 -0.031 0.000 1.309 35 A CA -0.632 51.330 52.037 -0.124 0.000 0.839 35 A CB 0.171 19.171 19.000 -0.000 0.000 1.155 35 A HN 0.838 nan 8.150 nan 0.000 0.501 36 L N 1.677 122.864 121.223 -0.060 0.000 2.395 36 L HA 0.312 4.653 4.340 0.001 0.000 0.269 36 L C -0.337 176.632 176.870 0.165 0.000 1.133 36 L CA -0.738 54.098 54.840 -0.005 0.000 0.812 36 L CB 0.908 42.900 42.059 -0.112 0.000 1.125 36 L HN 0.540 nan 8.230 nan 0.000 0.452 37 D N 2.834 123.332 120.400 0.164 0.000 2.280 37 D HA 0.382 5.023 4.640 0.001 0.000 0.243 37 D C 0.154 176.599 176.300 0.241 0.000 1.129 37 D CA -0.189 53.965 54.000 0.258 0.000 0.848 37 D CB 1.539 42.444 40.800 0.176 0.000 1.107 37 D HN 0.239 nan 8.370 nan 0.000 0.471 38 L N 1.022 122.484 121.223 0.399 0.000 2.482 38 L HA 0.336 4.677 4.340 0.001 0.000 0.242 38 L C 1.103 178.083 176.870 0.183 0.000 1.210 38 L CA -0.813 54.073 54.840 0.077 0.000 0.819 38 L CB 0.201 42.056 42.059 -0.341 0.000 1.203 38 L HN 0.324 nan 8.230 nan 0.000 0.495 39 A N 0.658 123.563 122.820 0.142 0.000 2.498 39 A HA 0.381 4.701 4.320 0.001 0.000 0.239 39 A C 0.966 178.745 177.584 0.326 0.000 1.068 39 A CA 0.321 52.495 52.037 0.228 0.000 0.766 39 A CB -0.183 18.948 19.000 0.218 0.000 1.003 39 A HN 1.319 nan 8.150 nan 0.000 0.497 40 A N 2.002 124.955 122.820 0.222 0.000 2.826 40 A HA -0.063 4.257 4.320 0.001 0.000 0.274 40 A C 0.597 178.307 177.584 0.209 0.000 1.443 40 A CA 1.193 53.342 52.037 0.185 0.000 0.833 40 A CB -2.326 16.773 19.000 0.165 0.000 1.023 40 A HN 1.610 nan 8.150 nan 0.000 0.600 41 S N -1.698 114.144 115.700 0.235 0.000 2.568 41 S HA 0.808 5.279 4.470 0.001 0.000 0.293 41 S C 1.166 175.852 174.600 0.144 0.000 1.089 41 S CA 0.231 58.561 58.200 0.216 0.000 0.945 41 S CB 1.742 65.156 63.200 0.357 0.000 1.077 41 S HN 2.357 nan 8.310 nan 0.000 0.485 42 G N 1.046 109.928 108.800 0.136 0.000 2.651 42 G HA2 -0.305 3.656 3.960 0.001 0.000 0.315 42 G HA3 -0.305 3.656 3.960 0.001 0.000 0.315 42 G C 0.747 175.725 174.900 0.131 0.000 1.258 42 G CA 0.660 45.878 45.100 0.197 0.000 1.002 42 G HN 1.745 nan 8.290 nan 0.000 0.551 43 V N -0.723 119.261 119.914 0.116 0.000 3.331 43 V HA 0.500 4.620 4.120 0.001 0.000 0.332 43 V C 0.549 176.689 176.094 0.076 0.000 1.341 43 V CA 0.857 63.203 62.300 0.077 0.000 1.218 43 V CB -0.153 31.706 31.823 0.061 0.000 1.152 43 V HN 0.680 nan 8.190 nan 0.000 0.445 44 D N 2.461 122.919 120.400 0.096 0.000 2.424 44 D HA 0.200 4.840 4.640 0.001 0.000 0.244 44 D C -0.998 175.347 176.300 0.075 0.000 1.134 44 D CA -1.118 52.938 54.000 0.093 0.000 0.881 44 D CB 1.479 42.352 40.800 0.122 0.000 1.191 44 D HN 0.233 nan 8.370 nan 0.000 0.445 45 P HA 0.028 nan 4.420 nan 0.000 0.245 45 P C -0.246 177.081 177.300 0.046 0.000 1.212 45 P CA 0.290 63.418 63.100 0.046 0.000 0.774 45 P CB 0.371 32.095 31.700 0.040 0.000 0.999 46 R N 0.221 120.758 120.500 0.062 0.000 2.560 46 R HA 0.315 4.656 4.340 0.001 0.000 0.270 46 R C 0.598 176.929 176.300 0.051 0.000 1.074 46 R CA -0.441 55.694 56.100 0.058 0.000 1.140 46 R CB 0.445 30.792 30.300 0.079 0.000 1.073 46 R HN 0.066 nan 8.270 nan 0.000 0.527 47 Q N 1.265 121.080 119.800 0.025 0.000 2.226 47 Q HA 0.121 4.462 4.340 0.001 0.000 0.256 47 Q C 0.878 176.871 176.000 -0.010 0.000 0.962 47 Q CA -0.505 55.298 55.803 -0.000 0.000 0.887 47 Q CB 1.593 30.308 28.738 -0.039 0.000 1.282 47 Q HN 0.500 nan 8.270 nan 0.000 0.449 48 I N 1.760 122.317 120.570 -0.022 0.000 2.423 48 I HA -0.256 3.915 4.170 0.001 0.000 0.254 48 I C 1.236 177.205 176.117 -0.246 0.000 1.151 48 I CA 1.527 62.810 61.300 -0.029 0.000 1.421 48 I CB 0.071 38.080 38.000 0.016 0.000 1.079 48 I HN 0.614 nan 8.210 nan 0.000 0.431 49 E N 0.352 120.287 120.200 -0.442 0.000 2.409 49 E HA -0.179 4.172 4.350 0.001 0.000 0.198 49 E C 1.805 178.266 176.600 -0.232 0.000 1.024 49 E CA 0.803 56.727 56.400 -0.795 0.000 0.861 49 E CB -0.206 29.213 29.700 -0.468 0.000 0.788 49 E HN 0.597 nan 8.360 nan 0.000 0.521 50 E N -0.058 120.103 120.200 -0.064 0.000 2.435 50 E HA -0.013 4.338 4.350 0.001 0.000 0.195 50 E C -0.001 176.679 176.600 0.134 0.000 1.029 50 E CA 0.180 56.611 56.400 0.052 0.000 0.865 50 E CB 0.353 30.082 29.700 0.048 0.000 0.833 50 E HN 0.162 nan 8.360 nan 0.000 0.510 51 I N 0.478 121.168 120.570 0.200 0.000 2.359 51 I HA 0.178 4.349 4.170 0.001 0.000 0.294 51 I C 1.183 177.543 176.117 0.406 0.000 0.987 51 I CA -0.176 61.286 61.300 0.271 0.000 1.225 51 I CB 1.283 39.473 38.000 0.317 0.000 1.366 51 I HN -0.079 nan 8.210 nan 0.000 0.466 52 G N 3.759 112.689 108.800 0.216 0.000 3.159 52 G HA2 0.297 4.257 3.960 0.001 0.000 0.232 52 G HA3 0.297 4.257 3.960 0.001 0.000 0.232 52 G C 0.223 175.155 174.900 0.054 0.000 1.116 52 G CA 0.388 45.622 45.100 0.223 0.000 0.767 52 G HN 0.687 nan 8.290 nan 0.000 0.547 53 S N -2.043 113.420 115.700 -0.394 0.000 2.615 53 S HA 0.390 4.860 4.470 0.001 0.000 0.268 53 S C 0.038 174.018 174.600 -1.033 0.000 1.146 53 S CA -0.596 57.233 58.200 -0.617 0.000 0.818 53 S CB 0.411 63.522 63.200 -0.147 0.000 1.111 53 S HN -0.114 nan 8.310 nan 0.000 0.465 54 F N 1.557 121.093 119.950 -0.690 0.000 2.216 54 F HA 0.017 4.545 4.527 0.001 0.000 0.300 54 F C 1.706 177.483 175.800 -0.038 0.000 1.085 54 F CA 2.027 59.895 58.000 -0.220 0.000 1.326 54 F CB -0.431 38.631 39.000 0.104 0.000 1.027 54 F HN 0.771 nan 8.300 nan 0.000 0.497 55 D N -0.582 119.897 120.400 0.131 0.000 2.097 55 D HA -0.199 4.442 4.640 0.001 0.000 0.197 55 D C 2.147 178.481 176.300 0.056 0.000 0.984 55 D CA 1.457 55.526 54.000 0.115 0.000 0.826 55 D CB -0.235 40.617 40.800 0.087 0.000 0.973 55 D HN 0.352 nan 8.370 nan 0.000 0.460 56 E N -0.718 119.483 120.200 0.000 0.000 2.077 56 E HA -0.238 4.113 4.350 0.001 0.000 0.193 56 E C 1.842 178.473 176.600 0.052 0.000 0.989 56 E CA 0.585 56.996 56.400 0.018 0.000 0.800 56 E CB -0.116 29.587 29.700 0.005 0.000 0.746 56 E HN 0.339 nan 8.360 nan 0.000 0.452 57 Y N 1.109 121.313 120.300 -0.159 0.000 2.207 57 Y HA -0.163 4.388 4.550 0.002 0.000 0.287 57 Y C 1.974 177.864 175.900 -0.018 0.000 1.156 57 Y CA 1.781 59.815 58.100 -0.111 0.000 1.182 57 Y CB -0.308 37.973 38.460 -0.299 0.000 0.979 57 Y HN -0.041 nan 8.280 nan 0.000 0.521 58 S N 0.779 116.420 115.700 -0.100 0.000 2.603 58 S HA -0.078 4.393 4.470 0.001 0.000 0.220 58 S C 1.771 176.349 174.600 -0.037 0.000 0.967 58 S CA 0.474 58.602 58.200 -0.120 0.000 0.920 58 S CB -0.289 62.930 63.200 0.030 0.000 0.773 58 S HN 0.547 nan 8.310 nan 0.000 0.529 59 E N 2.619 122.820 120.200 0.002 0.000 2.049 59 E HA -0.174 4.177 4.350 0.001 0.000 0.198 59 E C -1.185 175.439 176.600 0.041 0.000 1.007 59 E CA 1.784 58.209 56.400 0.042 0.000 0.809 59 E CB -1.161 28.572 29.700 0.055 0.000 0.749 59 E HN 0.327 nan 8.360 nan 0.000 0.450 60 P HA -0.120 nan 4.420 nan 0.000 0.219 60 P C 1.669 178.996 177.300 0.045 0.000 1.146 60 P CA 0.896 64.019 63.100 0.039 0.000 0.808 60 P CB -0.181 31.536 31.700 0.030 0.000 0.779 61 L N -0.957 120.269 121.223 0.004 0.000 2.044 61 L HA -0.090 4.250 4.340 0.001 0.000 0.205 61 L C 2.100 179.022 176.870 0.087 0.000 1.075 61 L CA 1.735 56.587 54.840 0.020 0.000 0.747 61 L CB -1.335 40.699 42.059 -0.041 0.000 0.903 61 L HN -0.137 nan 8.230 nan 0.000 0.435 62 L N -1.098 120.182 121.223 0.095 0.000 2.046 62 L HA -0.200 4.141 4.340 0.001 0.000 0.208 62 L C 2.357 179.265 176.870 0.063 0.000 1.077 62 L CA 1.719 56.654 54.840 0.157 0.000 0.747 62 L CB -1.255 40.938 42.059 0.224 0.000 0.896 62 L HN 0.264 nan 8.230 nan 0.000 0.432 63 T N -0.056 114.540 114.554 0.071 0.000 2.746 63 T HA -0.223 4.127 4.350 0.001 0.000 0.267 63 T C 1.607 176.303 174.700 -0.007 0.000 1.039 63 T CA 1.552 63.676 62.100 0.039 0.000 1.142 63 T CB -0.379 68.527 68.868 0.063 0.000 0.866 63 T HN 0.276 nan 8.240 nan 0.000 0.444 64 F N 1.787 121.679 119.950 -0.097 0.000 2.095 64 F HA -0.072 4.457 4.527 0.003 0.000 0.298 64 F C 1.868 177.540 175.800 -0.213 0.000 1.104 64 F CA 1.255 59.184 58.000 -0.119 0.000 1.232 64 F CB -0.494 38.442 39.000 -0.106 0.000 0.987 64 F HN 0.054 nan 8.300 nan 0.000 0.475 65 L N 0.248 121.261 121.223 -0.349 0.000 2.093 65 L HA -0.187 4.154 4.340 0.001 0.000 0.208 65 L C 2.535 178.884 176.870 -0.869 0.000 1.085 65 L CA 1.759 56.184 54.840 -0.692 0.000 0.755 65 L CB -0.919 40.701 42.059 -0.732 0.000 0.904 65 L HN 0.296 nan 8.230 nan 0.000 0.435 66 E N 0.864 120.615 120.200 -0.748 0.000 2.118 66 E HA -0.252 4.099 4.350 0.001 0.000 0.195 66 E C 2.047 178.492 176.600 -0.259 0.000 0.992 66 E CA 1.255 57.429 56.400 -0.376 0.000 0.804 66 E CB 0.018 29.673 29.700 -0.074 0.000 0.741 66 E HN 0.465 nan 8.360 nan 0.000 0.458 67 A N 0.724 123.360 122.820 -0.307 0.000 2.206 67 A HA 0.112 4.432 4.320 0.001 0.000 0.211 67 A C 0.955 178.363 177.584 -0.293 0.000 1.158 67 A CA -0.049 51.839 52.037 -0.248 0.000 0.761 67 A CB -0.228 18.642 19.000 -0.217 0.000 0.801 67 A HN 0.204 nan 8.150 nan 0.000 0.473 68 L N 1.597 122.581 121.223 -0.399 0.000 2.410 68 L HA 0.196 4.536 4.340 0.001 0.000 0.273 68 L C -2.165 174.605 176.870 -0.166 0.000 1.144 68 L CA -1.772 52.882 54.840 -0.311 0.000 0.863 68 L CB 0.488 42.336 42.059 -0.352 0.000 1.140 68 L HN 0.079 nan 8.230 nan 0.000 0.463 69 P HA 0.111 nan 4.420 nan 0.000 0.270 69 P C -2.451 174.821 177.300 -0.045 0.000 1.223 69 P CA -1.066 61.998 63.100 -0.061 0.000 0.785 69 P CB -0.219 31.457 31.700 -0.040 0.000 0.923 70 P HA 0.071 nan 4.420 nan 0.000 0.264 70 P C 0.998 178.292 177.300 -0.009 0.000 1.183 70 P CA 1.304 64.396 63.100 -0.012 0.000 0.763 70 P CB -0.000 31.698 31.700 -0.003 0.000 0.807 71 G N 1.641 110.438 108.800 -0.005 0.000 2.241 71 G HA2 -0.220 3.740 3.960 0.001 0.000 0.244 71 G HA3 -0.220 3.740 3.960 0.001 0.000 0.244 71 G C -0.018 174.880 174.900 -0.002 0.000 0.998 71 G CA -0.359 44.741 45.100 -0.000 0.000 0.621 71 G HN 0.568 nan 8.290 nan 0.000 0.519 72 E N 1.223 121.416 120.200 -0.013 0.000 2.229 72 E HA 0.485 4.835 4.350 0.001 0.000 0.283 72 E C 0.031 176.618 176.600 -0.022 0.000 1.030 72 E CA -0.014 56.381 56.400 -0.008 0.000 0.836 72 E CB 0.835 30.529 29.700 -0.010 0.000 1.068 72 E HN 0.359 nan 8.360 nan 0.000 0.401 73 K N 1.309 121.702 120.400 -0.011 0.000 2.267 73 K HA 0.537 4.858 4.320 0.001 0.000 0.246 73 K C -0.512 176.055 176.600 -0.054 0.000 0.954 73 K CA -0.852 55.418 56.287 -0.029 0.000 0.824 73 K CB 1.971 34.464 32.500 -0.012 0.000 1.167 73 K HN 0.310 nan 8.250 nan 0.000 0.431 74 V N -1.423 118.436 119.914 -0.092 0.000 3.074 74 V HA 0.618 4.739 4.120 0.001 0.000 0.314 74 V C -0.581 175.427 176.094 -0.145 0.000 1.117 74 V CA -1.073 61.131 62.300 -0.160 0.000 1.014 74 V CB 1.542 33.230 31.823 -0.224 0.000 1.057 74 V HN 0.638 nan 8.190 nan 0.000 0.438 75 I N 2.970 123.416 120.570 -0.208 0.000 2.330 75 I HA 0.394 4.565 4.170 0.001 0.000 0.289 75 I C -0.312 175.755 176.117 -0.084 0.000 1.001 75 I CA -0.412 60.806 61.300 -0.136 0.000 1.193 75 I CB 1.423 39.324 38.000 -0.164 0.000 1.345 75 I HN 0.458 nan 8.210 nan 0.000 0.461 76 L N 6.945 128.105 121.223 -0.104 0.000 2.349 76 L HA 0.411 4.751 4.340 0.001 0.000 0.275 76 L C -0.405 176.356 176.870 -0.182 0.000 1.115 76 L CA -0.600 54.149 54.840 -0.152 0.000 0.820 76 L CB 1.081 43.048 42.059 -0.154 0.000 1.135 76 L HN 0.309 nan 8.230 nan 0.000 0.445 77 V N 2.087 121.858 119.914 -0.238 0.000 2.409 77 V HA 0.580 4.700 4.120 0.001 0.000 0.290 77 V C 0.339 176.288 176.094 -0.241 0.000 1.017 77 V CA -0.510 61.631 62.300 -0.265 0.000 0.841 77 V CB 1.471 33.080 31.823 -0.357 0.000 1.003 77 V HN 0.888 nan 8.190 nan 0.000 0.426 78 G N 3.620 112.319 108.800 -0.168 0.000 2.470 78 G HA2 0.727 4.687 3.960 0.001 0.000 0.320 78 G HA3 0.727 4.687 3.960 0.001 0.000 0.320 78 G C -0.736 174.215 174.900 0.085 0.000 1.245 78 G CA -0.548 44.531 45.100 -0.035 0.000 0.935 78 G HN 0.808 nan 8.290 nan 0.000 0.476 79 E N 1.609 121.879 120.200 0.116 0.000 2.191 79 E HA 0.657 5.008 4.350 0.001 0.000 0.274 79 E C 0.765 177.358 176.600 -0.012 0.000 0.948 79 E CA -0.133 56.261 56.400 -0.010 0.000 0.802 79 E CB 1.911 31.391 29.700 -0.366 0.000 1.137 79 E HN 0.534 nan 8.360 nan 0.000 0.397 80 S N 1.736 117.401 115.700 -0.059 0.000 4.150 80 S HA -0.363 4.108 4.470 0.001 0.000 0.575 80 S C 1.239 176.026 174.600 0.313 0.000 1.878 80 S CA 1.414 59.563 58.200 -0.085 0.000 4.245 80 S CB -1.622 61.467 63.200 -0.185 0.000 0.231 80 S HN 0.856 nan 8.310 nan 0.000 0.469 81 C N 2.907 122.435 119.300 0.380 0.000 2.472 81 C HA 0.285 4.746 4.460 0.001 0.000 0.278 81 C C 2.693 177.932 174.990 0.416 0.000 1.447 81 C CA 0.496 59.800 59.018 0.476 0.000 1.773 81 C CB -1.970 26.112 27.740 0.571 0.000 1.793 81 C HN 0.902 nan 8.230 nan 0.000 0.544 82 G N 1.167 110.145 108.800 0.297 0.000 2.499 82 G HA2 -0.067 3.894 3.960 0.001 0.000 0.221 82 G HA3 -0.067 3.894 3.960 0.001 0.000 0.221 82 G C 1.719 176.710 174.900 0.152 0.000 1.109 82 G CA 1.079 46.299 45.100 0.200 0.000 0.749 82 G HN 0.565 nan 8.290 nan 0.000 0.568 83 G N 0.878 109.819 108.800 0.234 0.000 2.450 83 G HA2 -0.179 3.781 3.960 0.001 0.000 0.220 83 G HA3 -0.179 3.781 3.960 0.001 0.000 0.220 83 G C 1.734 176.702 174.900 0.112 0.000 1.130 83 G CA 0.741 46.025 45.100 0.306 0.000 0.760 83 G HN 0.461 nan 8.290 nan 0.000 0.557 84 L N 0.190 121.423 121.223 0.016 0.000 2.093 84 L HA -0.048 4.292 4.340 0.001 0.000 0.208 84 L C 2.685 179.473 176.870 -0.137 0.000 1.085 84 L CA 1.227 55.926 54.840 -0.234 0.000 0.755 84 L CB -0.400 41.254 42.059 -0.675 0.000 0.904 84 L HN 0.212 nan 8.230 nan 0.000 0.435 85 N N 0.055 118.810 118.700 0.093 0.000 2.166 85 N HA -0.156 4.585 4.740 0.001 0.000 0.186 85 N C 1.848 177.342 175.510 -0.027 0.000 1.019 85 N CA 1.106 54.213 53.050 0.095 0.000 0.856 85 N CB -0.147 38.379 38.487 0.065 0.000 0.993 85 N HN 0.248 nan 8.380 nan 0.000 0.426 86 I N 0.918 121.446 120.570 -0.069 0.000 2.127 86 I HA -0.291 3.880 4.170 0.001 0.000 0.241 86 I C 2.425 178.463 176.117 -0.131 0.000 1.075 86 I CA 1.078 62.328 61.300 -0.083 0.000 1.334 86 I CB -0.399 37.529 38.000 -0.120 0.000 1.040 86 I HN 0.195 nan 8.210 nan 0.000 0.405 87 A N 0.975 123.528 122.820 -0.446 0.000 1.908 87 A HA -0.203 4.118 4.320 0.001 0.000 0.218 87 A C 2.280 179.515 177.584 -0.581 0.000 1.181 87 A CA 1.645 53.038 52.037 -1.074 0.000 0.627 87 A CB -0.895 16.715 19.000 -2.318 0.000 0.818 87 A HN 0.400 nan 8.150 nan 0.000 0.445 88 I N -0.271 120.124 120.570 -0.293 0.000 2.179 88 I HA -0.298 3.872 4.170 0.001 0.000 0.242 88 I C 2.990 179.154 176.117 0.079 0.000 1.088 88 I CA 1.133 62.477 61.300 0.074 0.000 1.357 88 I CB -0.382 37.718 38.000 0.166 0.000 1.051 88 I HN 0.360 nan 8.210 nan 0.000 0.409 89 A N 0.677 123.537 122.820 0.066 0.000 1.908 89 A HA -0.180 4.140 4.320 0.001 0.000 0.218 89 A C 2.479 180.159 177.584 0.160 0.000 1.181 89 A CA 1.957 54.080 52.037 0.144 0.000 0.627 89 A CB -0.829 18.241 19.000 0.115 0.000 0.818 89 A HN 0.454 nan 8.150 nan 0.000 0.445 90 A N -0.781 122.112 122.820 0.121 0.000 2.066 90 A HA -0.054 4.266 4.320 0.001 0.000 0.218 90 A C 1.495 179.166 177.584 0.144 0.000 1.157 90 A CA 1.519 53.652 52.037 0.159 0.000 0.670 90 A CB -0.347 18.799 19.000 0.244 0.000 0.804 90 A HN 0.385 nan 8.150 nan 0.000 0.453 91 D N -1.257 119.223 120.400 0.132 0.000 2.349 91 D HA 0.059 4.699 4.640 0.001 0.000 0.224 91 D C 1.560 177.868 176.300 0.014 0.000 1.029 91 D CA 0.827 54.897 54.000 0.117 0.000 0.879 91 D CB 0.329 41.240 40.800 0.185 0.000 0.906 91 D HN 0.466 nan 8.370 nan 0.000 0.528 92 K N -1.269 119.095 120.400 -0.060 0.000 2.424 92 K HA 0.104 4.425 4.320 0.001 0.000 0.198 92 K C -0.091 176.171 176.600 -0.565 0.000 1.190 92 K CA 0.276 56.354 56.287 -0.348 0.000 0.935 92 K CB 0.699 32.928 32.500 -0.452 0.000 1.087 92 K HN -0.065 nan 8.250 nan 0.000 0.524 93 Y N -0.279 120.046 120.300 0.042 0.000 2.685 93 Y HA 0.107 4.657 4.550 0.000 0.000 0.257 93 Y C 1.115 177.031 175.900 0.026 0.000 1.053 93 Y CA -1.279 56.835 58.100 0.024 0.000 1.106 93 Y CB -0.458 38.009 38.460 0.012 0.000 1.193 93 Y HN 0.183 nan 8.280 nan 0.000 0.602 94 C N -0.827 118.546 119.300 0.122 0.000 2.403 94 C HA -0.210 4.250 4.460 0.001 0.000 0.277 94 C C 2.436 177.474 174.990 0.081 0.000 1.248 94 C CA 1.667 60.744 59.018 0.097 0.000 1.762 94 C CB -0.684 27.101 27.740 0.076 0.000 2.014 94 C HN 0.682 nan 8.230 nan 0.000 0.486 95 E N 2.051 122.300 120.200 0.081 0.000 2.418 95 E HA -0.149 4.201 4.350 0.001 0.000 0.197 95 E C 1.387 178.020 176.600 0.055 0.000 1.026 95 E CA 1.110 57.546 56.400 0.061 0.000 0.862 95 E CB -0.564 29.169 29.700 0.055 0.000 0.799 95 E HN 0.778 nan 8.360 nan 0.000 0.518 96 K N 0.601 121.043 120.400 0.071 0.000 2.372 96 K HA 0.323 4.644 4.320 0.001 0.000 0.200 96 K C 0.240 176.845 176.600 0.008 0.000 1.022 96 K CA -0.058 56.245 56.287 0.026 0.000 1.125 96 K CB 0.664 33.165 32.500 0.001 0.000 0.855 96 K HN 0.111 nan 8.250 nan 0.000 0.524 97 I N 1.065 121.651 120.570 0.027 0.000 2.359 97 I HA 0.148 4.319 4.170 0.001 0.000 0.284 97 I C 1.000 177.118 176.117 0.003 0.000 1.018 97 I CA -0.405 60.901 61.300 0.009 0.000 1.173 97 I CB 1.731 39.750 38.000 0.030 0.000 1.326 97 I HN -0.005 nan 8.210 nan 0.000 0.462 98 A N 5.253 128.066 122.820 -0.012 0.000 1.930 98 A HA 0.467 4.788 4.320 0.001 0.000 0.217 98 A C 1.066 178.646 177.584 -0.007 0.000 1.175 98 A CA 1.452 53.495 52.037 0.009 0.000 0.627 98 A CB 0.025 19.030 19.000 0.008 0.000 0.815 98 A HN 0.815 nan 8.150 nan 0.000 0.443 99 A N -3.005 119.783 122.820 -0.054 0.000 2.567 99 A HA 0.658 4.979 4.320 0.001 0.000 0.291 99 A C -0.873 176.654 177.584 -0.096 0.000 1.048 99 A CA 0.008 51.970 52.037 -0.125 0.000 0.661 99 A CB -0.091 18.753 19.000 -0.260 0.000 1.288 99 A HN 1.643 nan 8.150 nan 0.000 0.424 100 A N 0.278 123.039 122.820 -0.098 0.000 2.330 100 A HA 0.698 5.018 4.320 0.001 0.000 0.313 100 A C -0.907 176.589 177.584 -0.146 0.000 1.124 100 A CA -0.465 51.481 52.037 -0.152 0.000 0.774 100 A CB 1.119 20.028 19.000 -0.151 0.000 1.198 100 A HN 1.600 nan 8.150 nan 0.000 0.465 101 V N 2.575 122.359 119.914 -0.217 0.000 2.398 101 V HA 0.460 4.581 4.120 0.001 0.000 0.286 101 V C -0.970 174.968 176.094 -0.261 0.000 1.026 101 V CA -0.259 61.984 62.300 -0.094 0.000 0.868 101 V CB 0.774 32.587 31.823 -0.017 0.000 0.982 101 V HN 0.684 nan 8.190 nan 0.000 0.443 102 F N 3.730 123.706 119.950 0.043 0.000 2.404 102 F HA 0.438 4.966 4.527 0.001 0.000 0.354 102 F C 0.419 176.187 175.800 -0.053 0.000 1.122 102 F CA -0.392 57.611 58.000 0.004 0.000 1.080 102 F CB 0.881 39.874 39.000 -0.011 0.000 1.131 102 F HN 0.521 nan 8.300 nan 0.000 0.471 103 H N 5.401 124.479 119.070 0.013 0.000 2.725 103 H HA 0.227 4.784 4.556 0.001 0.000 0.283 103 H C -0.126 175.142 175.328 -0.099 0.000 1.110 103 H CA -0.577 55.447 56.048 -0.040 0.000 1.289 103 H CB 0.218 29.983 29.762 0.006 0.000 1.400 103 H HN 0.668 nan 8.280 nan 0.000 0.493 104 N N 2.559 121.193 118.700 -0.110 0.000 2.698 104 N HA -0.232 4.509 4.740 0.001 0.000 0.258 104 N C -0.556 175.025 175.510 0.119 0.000 0.978 104 N CA 1.191 54.249 53.050 0.014 0.000 0.777 104 N CB -0.745 37.665 38.487 -0.128 0.000 0.907 104 N HN 0.561 nan 8.380 nan 0.000 0.543 105 S N -0.923 114.934 115.700 0.260 0.000 2.568 105 S HA 0.622 5.093 4.470 0.001 0.000 0.302 105 S C 0.480 175.490 174.600 0.683 0.000 1.082 105 S CA -0.610 57.876 58.200 0.476 0.000 1.009 105 S CB 1.756 65.205 63.200 0.416 0.000 1.069 105 S HN 0.290 nan 8.310 nan 0.000 0.500 106 V N 2.653 123.020 119.914 0.755 0.000 2.788 106 V HA 0.379 4.499 4.120 0.001 0.000 0.307 106 V C -0.190 176.158 176.094 0.424 0.000 1.069 106 V CA -0.144 62.504 62.300 0.581 0.000 1.173 106 V CB 0.148 32.257 31.823 0.476 0.000 0.925 106 V HN 0.711 nan 8.190 nan 0.000 0.492 107 L N 7.139 128.520 121.223 0.263 0.000 2.408 107 L HA 0.672 5.012 4.340 0.001 0.000 0.257 107 L C -2.404 174.536 176.870 0.117 0.000 1.053 107 L CA -1.809 53.065 54.840 0.057 0.000 0.922 107 L CB 0.928 42.949 42.059 -0.064 0.000 1.261 107 L HN 0.579 nan 8.230 nan 0.000 0.458 108 P HA 0.261 nan 4.420 nan 0.000 0.271 108 P C -1.235 176.096 177.300 0.051 0.000 1.233 108 P CA -0.083 63.075 63.100 0.098 0.000 0.789 108 P CB 0.643 32.295 31.700 -0.079 0.000 0.951 109 D N -1.802 118.553 120.400 -0.075 0.000 2.727 109 D HA 0.302 4.943 4.640 0.001 0.000 0.264 109 D C 0.329 176.538 176.300 -0.152 0.000 1.101 109 D CA -0.420 53.243 54.000 -0.562 0.000 1.122 109 D CB -0.229 40.145 40.800 -0.711 0.000 1.390 109 D HN 0.345 nan 8.370 nan 0.000 0.606 110 T N -3.917 110.502 114.554 -0.226 0.000 3.044 110 T HA 0.183 4.534 4.350 0.001 0.000 0.260 110 T C 0.581 175.293 174.700 0.020 0.000 1.019 110 T CA -0.166 61.955 62.100 0.035 0.000 0.921 110 T CB 0.143 69.084 68.868 0.121 0.000 1.053 110 T HN 0.253 nan 8.240 nan 0.000 0.533 111 E N 1.036 121.137 120.200 -0.165 0.000 2.400 111 E HA 0.191 4.542 4.350 0.001 0.000 0.195 111 E C -0.083 176.288 176.600 -0.382 0.000 1.012 111 E CA 0.506 56.758 56.400 -0.247 0.000 0.875 111 E CB 0.178 29.624 29.700 -0.422 0.000 0.859 111 E HN 0.729 nan 8.360 nan 0.000 0.498 112 H N -1.047 117.806 119.070 -0.362 0.000 2.797 112 H HA 0.326 4.882 4.556 0.001 0.000 0.362 112 H C 0.322 174.972 175.328 -1.131 0.000 1.183 112 H CA -1.044 54.636 56.048 -0.614 0.000 1.197 112 H CB 1.003 30.140 29.762 -1.042 0.000 1.835 112 H HN 0.063 nan 8.280 nan 0.000 0.567 113 C N 0.707 119.521 119.300 -0.812 0.000 2.727 113 C HA 0.110 4.570 4.460 0.001 0.000 0.401 113 C C -1.228 173.479 174.990 -0.473 0.000 1.294 113 C CA -1.050 57.406 59.018 -0.937 0.000 2.134 113 C CB 0.426 28.021 27.740 -0.242 0.000 2.724 113 C HN 0.673 nan 8.230 nan 0.000 0.677 114 P HA -0.077 nan 4.420 nan 0.000 0.225 114 P C 1.590 178.884 177.300 -0.009 0.000 1.148 114 P CA 2.060 65.017 63.100 -0.239 0.000 0.779 114 P CB -0.100 31.308 31.700 -0.487 0.000 0.780 115 S N -2.946 112.753 115.700 -0.000 0.000 2.558 115 S HA -0.091 4.379 4.470 0.001 0.000 0.217 115 S C 1.820 176.490 174.600 0.116 0.000 0.975 115 S CA -0.184 58.053 58.200 0.061 0.000 0.912 115 S CB -1.327 61.901 63.200 0.047 0.000 0.776 115 S HN 0.034 nan 8.310 nan 0.000 0.526 116 Y N 3.648 123.948 120.300 -0.000 0.000 2.069 116 Y HA -0.260 4.290 4.550 0.001 0.000 0.278 116 Y C 2.417 178.397 175.900 0.132 0.000 1.175 116 Y CA 2.137 60.257 58.100 0.034 0.000 1.134 116 Y CB -0.694 37.770 38.460 0.005 0.000 0.965 116 Y HN 0.275 nan 8.280 nan 0.000 0.498 117 V N -3.220 116.812 119.914 0.197 0.000 2.719 117 V HA -0.083 4.038 4.120 0.001 0.000 0.252 117 V C 2.031 178.231 176.094 0.178 0.000 1.065 117 V CA 1.333 63.794 62.300 0.268 0.000 1.086 117 V CB -1.133 30.941 31.823 0.418 0.000 0.700 117 V HN 0.210 nan 8.190 nan 0.000 0.467 118 V N 1.284 121.260 119.914 0.104 0.000 2.358 118 V HA -0.178 3.943 4.120 0.001 0.000 0.246 118 V C 2.581 178.637 176.094 -0.063 0.000 1.047 118 V CA 2.407 64.723 62.300 0.028 0.000 1.035 118 V CB -0.851 31.014 31.823 0.069 0.000 0.658 118 V HN 0.505 nan 8.190 nan 0.000 0.452 119 D N 0.152 120.512 120.400 -0.066 0.000 2.123 119 D HA -0.202 4.439 4.640 0.001 0.000 0.196 119 D C 2.155 178.331 176.300 -0.207 0.000 0.992 119 D CA 1.493 55.424 54.000 -0.114 0.000 0.833 119 D CB -0.168 40.580 40.800 -0.086 0.000 0.954 119 D HN 0.337 nan 8.370 nan 0.000 0.455 120 K N 0.725 120.940 120.400 -0.308 0.000 2.097 120 K HA -0.092 4.229 4.320 0.001 0.000 0.205 120 K C 1.971 178.331 176.600 -0.400 0.000 1.050 120 K CA 0.410 56.411 56.287 -0.477 0.000 0.938 120 K CB -0.524 31.395 32.500 -0.969 0.000 0.718 120 K HN 0.043 nan 8.250 nan 0.000 0.442 121 L N 0.247 121.187 121.223 -0.471 0.000 2.042 121 L HA -0.127 4.214 4.340 0.001 0.000 0.210 121 L C 1.791 178.469 176.870 -0.321 0.000 1.076 121 L CA 1.833 56.171 54.840 -0.837 0.000 0.749 121 L CB -0.470 41.013 42.059 -0.960 0.000 0.893 121 L HN 0.241 nan 8.230 nan 0.000 0.432 122 M N -0.822 118.687 119.600 -0.152 0.000 2.319 122 M HA -0.113 4.367 4.480 0.001 0.000 0.265 122 M C 2.119 178.393 176.300 -0.043 0.000 1.068 122 M CA 1.220 56.518 55.300 -0.003 0.000 1.118 122 M CB -1.090 31.481 32.600 -0.047 0.000 1.395 122 M HN 0.398 nan 8.290 nan 0.000 0.435 123 E N -0.144 119.979 120.200 -0.127 0.000 2.047 123 E HA -0.121 4.230 4.350 0.001 0.000 0.191 123 E C 2.133 178.671 176.600 -0.103 0.000 0.987 123 E CA 1.183 57.506 56.400 -0.127 0.000 0.799 123 E CB 0.005 29.595 29.700 -0.183 0.000 0.752 123 E HN 0.249 nan 8.360 nan 0.000 0.449 124 V N 0.230 120.070 119.914 -0.123 0.000 2.548 124 V HA -0.133 3.988 4.120 0.001 0.000 0.249 124 V C 0.705 176.818 176.094 0.033 0.000 1.055 124 V CA 1.037 63.301 62.300 -0.060 0.000 1.065 124 V CB -0.069 31.714 31.823 -0.067 0.000 0.681 124 V HN 0.144 nan 8.190 nan 0.000 0.462 125 F N 2.229 122.108 119.950 -0.118 0.000 2.660 125 F HA 0.455 4.983 4.527 0.001 0.000 0.352 125 F C -1.850 174.011 175.800 0.102 0.000 1.257 125 F CA -2.085 55.870 58.000 -0.075 0.000 1.200 125 F CB 1.590 40.470 39.000 -0.201 0.000 1.473 125 F HN -0.006 nan 8.300 nan 0.000 0.561 126 P HA -0.014 nan 4.420 nan 0.000 0.235 126 P C -0.114 177.250 177.300 0.106 0.000 1.177 126 P CA 0.644 63.773 63.100 0.050 0.000 0.785 126 P CB 0.400 32.074 31.700 -0.043 0.000 0.885 127 D N -0.207 120.105 120.400 -0.148 0.000 2.467 127 D HA 0.101 4.742 4.640 0.001 0.000 0.220 127 D C -0.418 175.888 176.300 0.010 0.000 1.103 127 D CA -0.646 53.316 54.000 -0.062 0.000 0.886 127 D CB -0.111 40.578 40.800 -0.183 0.000 1.025 127 D HN -0.116 nan 8.370 nan 0.000 0.514 128 W N 4.393 125.711 121.300 0.029 0.000 3.391 128 W HA 0.250 4.911 4.660 0.001 0.000 0.372 128 W C 1.413 178.014 176.519 0.137 0.000 1.171 128 W CA -0.515 56.946 57.345 0.193 0.000 1.862 128 W CB -0.459 29.165 29.460 0.273 0.000 1.048 128 W HN 0.440 nan 8.180 nan 0.000 0.726 129 K N 0.096 120.634 120.400 0.230 0.000 1.979 129 K HA -0.301 4.020 4.320 0.001 0.000 0.143 129 K C 0.784 177.469 176.600 0.142 0.000 1.185 129 K CA 2.090 58.465 56.287 0.147 0.000 0.336 129 K CB -1.471 31.109 32.500 0.132 0.000 0.680 129 K HN 0.189 nan 8.250 nan 0.000 0.783 130 D N 1.357 121.829 120.400 0.120 0.000 2.325 130 D HA 0.041 4.681 4.640 0.001 0.000 0.225 130 D C -0.111 176.210 176.300 0.035 0.000 1.096 130 D CA 0.281 54.322 54.000 0.069 0.000 0.844 130 D CB -0.277 40.555 40.800 0.053 0.000 0.925 130 D HN 0.243 nan 8.370 nan 0.000 0.513 131 T N 1.349 115.946 114.554 0.073 0.000 2.928 131 T HA 0.257 4.608 4.350 0.001 0.000 0.305 131 T C 0.583 175.121 174.700 -0.270 0.000 1.035 131 T CA 0.225 62.292 62.100 -0.056 0.000 1.145 131 T CB 0.814 69.710 68.868 0.048 0.000 0.963 131 T HN 0.367 nan 8.240 nan 0.000 0.545 132 T N 1.052 115.407 114.554 -0.332 0.000 2.945 132 T HA 0.694 5.045 4.350 0.001 0.000 0.286 132 T C -1.107 173.313 174.700 -0.467 0.000 1.025 132 T CA -0.817 61.116 62.100 -0.279 0.000 1.039 132 T CB 0.847 69.663 68.868 -0.087 0.000 1.068 132 T HN 0.447 nan 8.240 nan 0.000 0.497 133 Y N 0.626 120.976 120.300 0.082 0.000 2.536 133 Y HA 0.717 5.267 4.550 0.001 0.000 0.347 133 Y C -0.417 175.581 175.900 0.164 0.000 1.000 133 Y CA -1.474 56.649 58.100 0.037 0.000 1.051 133 Y CB 1.930 40.350 38.460 -0.067 0.000 1.259 133 Y HN 0.904 nan 8.280 nan 0.000 0.468 134 F N -1.696 118.339 119.950 0.142 0.000 2.715 134 F HA 0.897 5.424 4.527 0.001 0.000 0.318 134 F C -0.870 174.981 175.800 0.084 0.000 1.141 134 F CA -1.306 56.748 58.000 0.090 0.000 0.950 134 F CB 1.377 40.419 39.000 0.070 0.000 1.374 134 F HN 0.381 nan 8.300 nan 0.000 0.477 135 T N -0.496 114.201 114.554 0.239 0.000 2.876 135 T HA 0.779 5.129 4.350 0.001 0.000 0.289 135 T C -1.441 173.415 174.700 0.259 0.000 1.014 135 T CA -0.590 61.547 62.100 0.062 0.000 0.986 135 T CB 1.753 70.620 68.868 -0.003 0.000 1.021 135 T HN 1.211 nan 8.240 nan 0.000 0.458 136 Y N -1.138 119.202 120.300 0.067 0.000 2.615 136 Y HA 0.808 5.358 4.550 0.001 0.000 0.341 136 Y C -0.827 175.108 175.900 0.058 0.000 1.089 136 Y CA -1.277 56.885 58.100 0.103 0.000 1.049 136 Y CB 1.045 39.603 38.460 0.164 0.000 1.296 136 Y HN 0.637 nan 8.280 nan 0.000 0.470 137 T N 2.557 117.224 114.554 0.189 0.000 2.797 137 T HA 0.555 4.906 4.350 0.001 0.000 0.279 137 T C -1.159 173.654 174.700 0.187 0.000 0.991 137 T CA -0.669 61.480 62.100 0.082 0.000 0.979 137 T CB 1.029 69.939 68.868 0.068 0.000 0.943 137 T HN 0.572 nan 8.240 nan 0.000 0.444 138 K N 2.360 122.838 120.400 0.129 0.000 2.535 138 K HA 0.402 4.723 4.320 0.001 0.000 0.250 138 K C -0.907 175.756 176.600 0.105 0.000 0.948 138 K CA -0.510 55.883 56.287 0.175 0.000 0.796 138 K CB 0.847 33.525 32.500 0.297 0.000 1.216 138 K HN 0.469 nan 8.250 nan 0.000 0.432 139 D N 3.598 124.052 120.400 0.090 0.000 2.708 139 D HA -0.196 4.445 4.640 0.001 0.000 0.236 139 D C 0.621 176.949 176.300 0.047 0.000 1.146 139 D CA 2.000 56.038 54.000 0.064 0.000 0.662 139 D CB -1.193 39.646 40.800 0.065 0.000 1.059 139 D HN 1.042 nan 8.370 nan 0.000 0.428 140 G N -1.286 107.540 108.800 0.043 0.000 2.184 140 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 140 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 140 G C 0.252 175.162 174.900 0.015 0.000 0.975 140 G CA 0.701 45.818 45.100 0.028 0.000 0.642 140 G HN 0.379 nan 8.290 nan 0.000 0.536 141 K N 0.552 120.959 120.400 0.011 0.000 2.203 141 K HA 0.474 4.794 4.320 0.001 0.000 0.251 141 K C -0.165 176.400 176.600 -0.059 0.000 0.944 141 K CA -0.789 55.490 56.287 -0.014 0.000 0.829 141 K CB 1.942 34.441 32.500 -0.001 0.000 1.125 141 K HN 0.406 nan 8.250 nan 0.000 0.430 142 E N 3.323 123.475 120.200 -0.081 0.000 2.194 142 E HA 0.220 4.571 4.350 0.001 0.000 0.284 142 E C -0.745 175.720 176.600 -0.225 0.000 1.035 142 E CA -0.284 56.032 56.400 -0.140 0.000 0.836 142 E CB 0.496 30.138 29.700 -0.097 0.000 1.070 142 E HN 0.395 nan 8.360 nan 0.000 0.401 143 I N 3.463 123.773 120.570 -0.433 0.000 2.441 143 I HA 0.173 4.344 4.170 0.001 0.000 0.295 143 I C -0.044 175.735 176.117 -0.564 0.000 0.994 143 I CA -0.724 60.249 61.300 -0.546 0.000 1.144 143 I CB 2.183 39.704 38.000 -0.797 0.000 1.314 143 I HN 0.417 nan 8.210 nan 0.000 0.445 144 T N 4.669 118.968 114.554 -0.425 0.000 2.728 144 T HA 0.383 4.734 4.350 0.001 0.000 0.296 144 T C 0.353 174.749 174.700 -0.506 0.000 0.940 144 T CA -0.486 61.377 62.100 -0.396 0.000 1.013 144 T CB 0.902 69.591 68.868 -0.298 0.000 0.912 144 T HN 0.787 nan 8.240 nan 0.000 0.484 145 G N 2.558 110.878 108.800 -0.801 0.000 2.437 145 G HA2 0.752 4.713 3.960 0.001 0.000 0.319 145 G HA3 0.752 4.713 3.960 0.001 0.000 0.319 145 G C -0.766 173.680 174.900 -0.757 0.000 1.158 145 G CA -0.846 43.596 45.100 -1.096 0.000 0.899 145 G HN 0.857 nan 8.290 nan 0.000 0.502 146 L N -1.818 119.221 121.223 -0.307 0.000 2.415 146 L HA 0.870 5.211 4.340 0.001 0.000 0.256 146 L C -1.071 175.838 176.870 0.066 0.000 1.010 146 L CA -1.239 53.528 54.840 -0.121 0.000 0.826 146 L CB 2.601 44.550 42.059 -0.184 0.000 1.405 146 L HN 0.455 nan 8.230 nan 0.000 0.410 147 K N 2.801 123.205 120.400 0.007 0.000 2.502 147 K HA 0.532 4.853 4.320 0.001 0.000 0.254 147 K C -1.109 175.502 176.600 0.019 0.000 0.947 147 K CA -0.680 55.635 56.287 0.047 0.000 0.834 147 K CB 1.563 34.080 32.500 0.029 0.000 1.112 147 K HN 0.741 nan 8.250 nan 0.000 0.427 148 L N 3.104 124.403 121.223 0.127 0.000 2.540 148 L HA 0.076 4.417 4.340 0.001 0.000 0.276 148 L C 1.114 178.091 176.870 0.179 0.000 1.212 148 L CA -0.019 54.948 54.840 0.211 0.000 0.893 148 L CB 0.249 42.497 42.059 0.314 0.000 1.138 148 L HN 0.741 nan 8.230 nan 0.000 0.491 149 G N 1.813 110.715 108.800 0.170 0.000 2.467 149 G HA2 0.210 4.171 3.960 0.001 0.000 0.257 149 G HA3 0.210 4.171 3.960 0.001 0.000 0.257 149 G C 0.552 175.643 174.900 0.319 0.000 1.227 149 G CA -0.522 44.654 45.100 0.127 0.000 0.835 149 G HN 0.478 nan 8.290 nan 0.000 0.556 150 F N 0.788 120.799 119.950 0.101 0.000 2.171 150 F HA -0.050 4.478 4.527 0.001 0.000 0.300 150 F C 2.972 178.897 175.800 0.209 0.000 1.090 150 F CA 1.363 59.455 58.000 0.154 0.000 1.293 150 F CB -1.134 37.926 39.000 0.099 0.000 1.013 150 F HN 0.373 nan 8.300 nan 0.000 0.486 151 T N 0.808 115.550 114.554 0.313 0.000 2.737 151 T HA -0.170 4.181 4.350 0.001 0.000 0.265 151 T C 2.154 176.956 174.700 0.170 0.000 1.038 151 T CA 1.099 63.314 62.100 0.191 0.000 1.144 151 T CB -0.659 68.289 68.868 0.134 0.000 0.866 151 T HN 0.118 nan 8.240 nan 0.000 0.434 152 L N 1.023 122.365 121.223 0.198 0.000 2.012 152 L HA -0.030 4.310 4.340 0.001 0.000 0.210 152 L C 2.197 179.194 176.870 0.213 0.000 1.073 152 L CA 1.591 56.545 54.840 0.190 0.000 0.748 152 L CB -0.668 41.520 42.059 0.216 0.000 0.891 152 L HN 0.247 nan 8.230 nan 0.000 0.431 153 L N -0.884 120.525 121.223 0.309 0.000 2.013 153 L HA -0.271 4.070 4.340 0.001 0.000 0.212 153 L C 2.783 179.844 176.870 0.319 0.000 1.073 153 L CA 1.766 56.850 54.840 0.406 0.000 0.753 153 L CB -0.619 41.699 42.059 0.431 0.000 0.890 153 L HN 0.292 nan 8.230 nan 0.000 0.432 154 R N 0.420 120.984 120.500 0.106 0.000 2.081 154 R HA -0.153 4.187 4.340 0.001 0.000 0.235 154 R C 2.023 178.258 176.300 -0.108 0.000 1.131 154 R CA 1.708 57.617 56.100 -0.317 0.000 0.960 154 R CB -0.161 29.847 30.300 -0.486 0.000 0.856 154 R HN 0.417 nan 8.270 nan 0.000 0.436 155 E N -1.408 118.786 120.200 -0.009 0.000 2.216 155 E HA 0.034 4.385 4.350 0.001 0.000 0.192 155 E C 1.156 177.773 176.600 0.028 0.000 0.973 155 E CA 1.046 57.450 56.400 0.007 0.000 0.851 155 E CB 0.223 29.941 29.700 0.029 0.000 0.804 155 E HN 0.429 nan 8.360 nan 0.000 0.477 156 N N -0.697 118.028 118.700 0.042 0.000 2.460 156 N HA 0.053 4.794 4.740 0.001 0.000 0.193 156 N C 1.085 176.552 175.510 -0.071 0.000 1.080 156 N CA 0.201 53.237 53.050 -0.023 0.000 0.869 156 N CB 0.484 38.938 38.487 -0.054 0.000 1.201 156 N HN -0.066 nan 8.380 nan 0.000 0.457 157 L N -1.021 120.223 121.223 0.034 0.000 2.286 157 L HA 0.208 4.548 4.340 0.001 0.000 0.203 157 L C 0.128 176.961 176.870 -0.062 0.000 1.068 157 L CA 1.050 55.890 54.840 0.000 0.000 0.811 157 L CB -0.128 42.011 42.059 0.134 0.000 0.989 157 L HN 0.158 nan 8.230 nan 0.000 0.467 158 Y N -0.858 119.488 120.300 0.076 0.000 2.751 158 Y HA 0.174 4.724 4.550 0.001 0.000 0.289 158 Y C 1.895 177.795 175.900 -0.001 0.000 1.110 158 Y CA -0.363 57.780 58.100 0.071 0.000 1.251 158 Y CB -0.750 37.797 38.460 0.144 0.000 1.178 158 Y HN -0.001 nan 8.280 nan 0.000 0.540 159 T N 0.182 114.785 114.554 0.082 0.000 2.653 159 T HA -0.245 4.105 4.350 0.001 0.000 0.267 159 T C 1.428 176.140 174.700 0.019 0.000 1.037 159 T CA 1.721 63.837 62.100 0.027 0.000 1.159 159 T CB -0.165 68.710 68.868 0.012 0.000 0.859 159 T HN 0.380 nan 8.240 nan 0.000 0.449 160 L N 0.082 121.322 121.223 0.029 0.000 2.857 160 L HA 0.286 4.627 4.340 0.001 0.000 0.249 160 L C 0.240 177.137 176.870 0.045 0.000 1.172 160 L CA -0.620 54.234 54.840 0.023 0.000 0.980 160 L CB 0.240 42.303 42.059 0.008 0.000 1.299 160 L HN 0.260 nan 8.230 nan 0.000 0.535 161 C N 0.872 120.227 119.300 0.091 0.000 2.595 161 C HA 0.505 4.965 4.460 0.001 0.000 0.384 161 C C 1.527 176.584 174.990 0.111 0.000 1.289 161 C CA -0.772 58.328 59.018 0.135 0.000 2.372 161 C CB 0.608 28.518 27.740 0.284 0.000 2.593 161 C HN 0.516 nan 8.230 nan 0.000 0.639 162 G N 2.039 110.904 108.800 0.107 0.000 2.606 162 G HA2 0.338 4.299 3.960 0.001 0.000 0.252 162 G HA3 0.338 4.299 3.960 0.001 0.000 0.252 162 G C -1.364 173.597 174.900 0.101 0.000 1.206 162 G CA -0.491 44.659 45.100 0.083 0.000 0.861 162 G HN 0.574 nan 8.290 nan 0.000 0.561 163 P HA -0.125 nan 4.420 nan 0.000 0.218 163 P C 1.597 178.934 177.300 0.061 0.000 1.148 163 P CA 1.258 64.415 63.100 0.094 0.000 0.822 163 P CB 0.194 31.928 31.700 0.056 0.000 0.784 164 E N 0.392 120.615 120.200 0.038 0.000 2.274 164 E HA -0.170 4.181 4.350 0.001 0.000 0.194 164 E C 1.347 177.951 176.600 0.007 0.000 0.996 164 E CA 1.112 57.514 56.400 0.002 0.000 0.840 164 E CB -0.501 29.207 29.700 0.014 0.000 0.772 164 E HN 0.247 nan 8.360 nan 0.000 0.491 165 E N 0.277 120.525 120.200 0.079 0.000 2.102 165 E HA -0.091 4.260 4.350 0.001 0.000 0.190 165 E C 1.912 178.525 176.600 0.022 0.000 0.971 165 E CA 0.575 57.055 56.400 0.132 0.000 0.821 165 E CB -0.649 29.208 29.700 0.262 0.000 0.777 165 E HN 0.313 nan 8.360 nan 0.000 0.460 166 Y N 2.599 122.821 120.300 -0.130 0.000 2.207 166 Y HA -0.249 4.302 4.550 0.001 0.000 0.287 166 Y C 2.242 177.918 175.900 -0.374 0.000 1.156 166 Y CA 1.978 59.875 58.100 -0.338 0.000 1.182 166 Y CB -0.104 38.238 38.460 -0.196 0.000 0.979 166 Y HN -0.001 nan 8.280 nan 0.000 0.521 167 E N 0.153 120.137 120.200 -0.361 0.000 2.077 167 E HA -0.167 4.184 4.350 0.001 0.000 0.193 167 E C 2.155 178.447 176.600 -0.514 0.000 0.989 167 E CA 1.572 57.681 56.400 -0.485 0.000 0.800 167 E CB -0.549 28.981 29.700 -0.283 0.000 0.746 167 E HN 0.593 nan 8.360 nan 0.000 0.452 168 L N -0.170 120.803 121.223 -0.418 0.000 2.079 168 L HA -0.201 4.139 4.340 0.001 0.000 0.210 168 L C 2.453 178.873 176.870 -0.750 0.000 1.081 168 L CA 1.235 55.757 54.840 -0.531 0.000 0.752 168 L CB -0.511 41.308 42.059 -0.400 0.000 0.896 168 L HN 0.239 nan 8.230 nan 0.000 0.433 169 A N -0.193 122.248 122.820 -0.631 0.000 1.898 169 A HA -0.194 4.127 4.320 0.001 0.000 0.216 169 A C 2.313 179.534 177.584 -0.605 0.000 1.181 169 A CA 1.462 53.160 52.037 -0.565 0.000 0.620 169 A CB -0.295 18.273 19.000 -0.720 0.000 0.819 169 A HN 0.303 nan 8.150 nan 0.000 0.442 170 K N -0.898 118.996 120.400 -0.842 0.000 2.097 170 K HA -0.080 4.241 4.320 0.001 0.000 0.206 170 K C 2.030 178.307 176.600 -0.538 0.000 1.049 170 K CA 1.678 57.376 56.287 -0.983 0.000 0.933 170 K CB -0.289 31.371 32.500 -1.400 0.000 0.717 170 K HN 0.519 nan 8.250 nan 0.000 0.442 171 M N 0.162 119.458 119.600 -0.507 0.000 2.200 171 M HA -0.091 4.390 4.480 0.001 0.000 0.265 171 M C 1.802 177.886 176.300 -0.360 0.000 1.066 171 M CA 1.428 56.503 55.300 -0.374 0.000 1.127 171 M CB 0.103 32.469 32.600 -0.389 0.000 1.379 171 M HN 0.078 nan 8.290 nan 0.000 0.420 172 L N -1.109 119.797 121.223 -0.528 0.000 2.672 172 L HA 0.138 4.479 4.340 0.001 0.000 0.236 172 L C 0.887 177.608 176.870 -0.248 0.000 1.092 172 L CA -0.270 54.238 54.840 -0.554 0.000 0.887 172 L CB -0.026 41.273 42.059 -1.267 0.000 1.168 172 L HN 0.222 nan 8.230 nan 0.000 0.502 173 T N -0.219 114.240 114.554 -0.158 0.000 2.930 173 T HA 0.347 4.697 4.350 0.001 0.000 0.306 173 T C 0.133 174.860 174.700 0.044 0.000 1.045 173 T CA -0.298 61.814 62.100 0.020 0.000 1.134 173 T CB 1.221 70.088 68.868 -0.002 0.000 0.961 173 T HN 0.157 nan 8.240 nan 0.000 0.545 174 R N 0.994 121.545 120.500 0.085 0.000 2.888 174 R HA 0.460 4.801 4.340 0.001 0.000 0.266 174 R C -0.314 176.044 176.300 0.097 0.000 1.020 174 R CA -1.196 54.948 56.100 0.073 0.000 0.963 174 R CB 1.741 32.087 30.300 0.077 0.000 1.197 174 R HN 0.604 nan 8.270 nan 0.000 0.481 175 K N 0.328 120.780 120.400 0.086 0.000 2.485 175 K HA 0.190 4.511 4.320 0.001 0.000 0.277 175 K C 0.265 176.951 176.600 0.143 0.000 0.990 175 K CA 0.315 56.698 56.287 0.160 0.000 0.994 175 K CB 0.553 33.169 32.500 0.193 0.000 0.906 175 K HN 0.734 nan 8.250 nan 0.000 0.488 176 G N -0.037 108.830 108.800 0.112 0.000 2.947 176 G HA2 0.533 4.494 3.960 0.001 0.000 0.293 176 G HA3 0.533 4.494 3.960 0.001 0.000 0.293 176 G C -1.403 173.388 174.900 -0.181 0.000 1.243 176 G CA -0.446 44.641 45.100 -0.021 0.000 0.802 176 G HN 0.472 nan 8.290 nan 0.000 0.560 177 S N -1.824 113.633 115.700 -0.405 0.000 2.537 177 S HA 0.396 4.867 4.470 0.001 0.000 0.271 177 S C 0.256 174.517 174.600 -0.564 0.000 1.148 177 S CA -0.600 57.214 58.200 -0.644 0.000 0.868 177 S CB 1.418 63.909 63.200 -1.181 0.000 1.115 177 S HN 0.485 nan 8.310 nan 0.000 0.461 178 L N 3.035 124.093 121.223 -0.275 0.000 2.418 178 L HA 0.352 4.693 4.340 0.001 0.000 0.218 178 L C 0.126 177.184 176.870 0.313 0.000 1.125 178 L CA 0.365 55.272 54.840 0.113 0.000 0.835 178 L CB -0.488 41.634 42.059 0.104 0.000 0.953 178 L HN 0.863 nan 8.230 nan 0.000 0.454 179 F N -0.131 119.860 119.950 0.068 0.000 3.048 179 F HA -0.364 4.164 4.527 0.002 0.000 0.269 179 F C 1.792 177.657 175.800 0.107 0.000 0.960 179 F CA 0.910 58.962 58.000 0.086 0.000 0.909 179 F CB -2.031 37.072 39.000 0.172 0.000 0.837 179 F HN 0.249 nan 8.300 nan 0.000 0.768 180 Q N 1.677 121.559 119.800 0.136 0.000 2.084 180 Q HA -0.258 4.082 4.340 0.001 0.000 0.202 180 Q C 2.296 178.343 176.000 0.078 0.000 0.978 180 Q CA 2.012 57.876 55.803 0.101 0.000 0.844 180 Q CB -0.045 28.696 28.738 0.005 0.000 0.898 180 Q HN 0.701 nan 8.270 nan 0.000 0.426 181 N N 0.352 119.078 118.700 0.043 0.000 2.331 181 N HA -0.140 4.601 4.740 0.001 0.000 0.180 181 N C 1.576 177.121 175.510 0.059 0.000 1.019 181 N CA 1.011 54.077 53.050 0.027 0.000 0.881 181 N CB -0.267 38.212 38.487 -0.013 0.000 0.972 181 N HN 0.305 nan 8.380 nan 0.000 0.435 182 I N 1.160 121.797 120.570 0.112 0.000 2.286 182 I HA -0.060 4.110 4.170 0.001 0.000 0.245 182 I C 2.428 178.606 176.117 0.102 0.000 1.104 182 I CA 0.455 61.827 61.300 0.119 0.000 1.397 182 I CB -1.054 37.056 38.000 0.182 0.000 1.072 182 I HN 0.062 nan 8.210 nan 0.000 0.417 183 L N 1.091 122.397 121.223 0.138 0.000 2.079 183 L HA -0.177 4.164 4.340 0.001 0.000 0.210 183 L C 2.750 179.630 176.870 0.017 0.000 1.081 183 L CA 1.363 56.248 54.840 0.074 0.000 0.752 183 L CB -0.634 41.483 42.059 0.096 0.000 0.896 183 L HN 0.200 nan 8.230 nan 0.000 0.433 184 A N -0.446 122.397 122.820 0.039 0.000 2.070 184 A HA -0.169 4.152 4.320 0.001 0.000 0.220 184 A C 2.085 179.690 177.584 0.036 0.000 1.159 184 A CA 1.403 53.457 52.037 0.030 0.000 0.656 184 A CB -0.210 18.810 19.000 0.034 0.000 0.800 184 A HN 0.366 nan 8.150 nan 0.000 0.453 185 K N -0.993 119.427 120.400 0.035 0.000 2.373 185 K HA 0.117 4.438 4.320 0.001 0.000 0.202 185 K C 0.666 177.284 176.600 0.030 0.000 1.025 185 K CA -0.360 55.950 56.287 0.039 0.000 1.115 185 K CB 0.447 32.966 32.500 0.032 0.000 0.858 185 K HN 0.378 nan 8.250 nan 0.000 0.525 186 R N 2.511 123.014 120.500 0.005 0.000 2.490 186 R HA 0.133 4.473 4.340 0.001 0.000 0.280 186 R C -2.490 173.801 176.300 -0.014 0.000 1.077 186 R CA -1.538 54.544 56.100 -0.030 0.000 1.065 186 R CB 0.292 30.538 30.300 -0.091 0.000 1.003 186 R HN -0.207 nan 8.270 nan 0.000 0.470 187 P HA -0.092 nan 4.420 nan 0.000 0.264 187 P C -0.660 176.654 177.300 0.023 0.000 1.179 187 P CA 0.317 63.436 63.100 0.032 0.000 0.763 187 P CB 0.177 31.872 31.700 -0.008 0.000 0.806 188 F N 1.695 121.521 119.950 -0.206 0.000 2.545 188 F HA 0.094 4.621 4.527 0.001 0.000 0.348 188 F C 1.067 176.731 175.800 -0.226 0.000 1.163 188 F CA 0.043 57.897 58.000 -0.244 0.000 1.331 188 F CB -0.621 38.311 39.000 -0.114 0.000 1.138 188 F HN 0.184 nan 8.300 nan 0.000 0.602 189 F N 0.441 120.460 119.950 0.116 0.000 2.518 189 F HA 0.199 4.726 4.527 0.001 0.000 0.359 189 F C 1.028 176.931 175.800 0.171 0.000 1.118 189 F CA -0.686 57.372 58.000 0.097 0.000 1.287 189 F CB -0.086 38.921 39.000 0.011 0.000 1.132 189 F HN 0.389 nan 8.300 nan 0.000 0.587 190 T N -0.492 114.273 114.554 0.353 0.000 2.922 190 T HA 0.315 4.665 4.350 0.001 0.000 0.285 190 T C 0.890 175.723 174.700 0.223 0.000 1.005 190 T CA -0.894 61.344 62.100 0.230 0.000 1.061 190 T CB 1.307 70.269 68.868 0.158 0.000 1.007 190 T HN 0.634 nan 8.240 nan 0.000 0.502 191 K N 0.205 120.694 120.400 0.149 0.000 2.155 191 K HA -0.005 4.316 4.320 0.001 0.000 0.203 191 K C 2.156 178.809 176.600 0.088 0.000 1.052 191 K CA 0.746 57.102 56.287 0.115 0.000 0.948 191 K CB 0.110 32.657 32.500 0.078 0.000 0.728 191 K HN 0.586 nan 8.250 nan 0.000 0.448 192 E N 0.055 120.304 120.200 0.082 0.000 2.285 192 E HA -0.040 4.310 4.350 0.001 0.000 0.194 192 E C 1.535 178.176 176.600 0.069 0.000 0.997 192 E CA 0.619 57.056 56.400 0.060 0.000 0.845 192 E CB 0.385 30.113 29.700 0.046 0.000 0.782 192 E HN 0.388 nan 8.360 nan 0.000 0.491 193 G N -0.023 108.839 108.800 0.104 0.000 2.756 193 G HA2 -0.163 3.798 3.960 0.001 0.000 0.203 193 G HA3 -0.163 3.798 3.960 0.001 0.000 0.203 193 G C 1.156 176.156 174.900 0.167 0.000 2.015 193 G CA 0.159 45.335 45.100 0.126 0.000 0.835 193 G HN 0.177 nan 8.290 nan 0.000 0.648 194 Y N 2.022 122.375 120.300 0.089 0.000 2.102 194 Y HA -0.158 4.393 4.550 0.001 0.000 0.280 194 Y C 2.731 178.705 175.900 0.123 0.000 1.178 194 Y CA 2.082 60.233 58.100 0.085 0.000 1.146 194 Y CB -0.698 37.792 38.460 0.051 0.000 0.968 194 Y HN 0.190 nan 8.280 nan 0.000 0.504 195 G N -1.232 107.584 108.800 0.028 0.000 2.450 195 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 195 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 195 G C 1.765 176.627 174.900 -0.063 0.000 1.130 195 G CA 1.432 46.518 45.100 -0.024 0.000 0.760 195 G HN 0.562 nan 8.290 nan 0.000 0.557 196 S N 0.088 115.775 115.700 -0.022 0.000 2.527 196 S HA 0.192 4.663 4.470 0.001 0.000 0.222 196 S C 1.234 175.811 174.600 -0.037 0.000 0.985 196 S CA -0.009 58.179 58.200 -0.020 0.000 0.921 196 S CB -0.449 62.758 63.200 0.013 0.000 0.772 196 S HN 0.601 nan 8.310 nan 0.000 0.529 197 I N -0.577 119.960 120.570 -0.055 0.000 2.720 197 I HA 0.420 4.591 4.170 0.001 0.000 0.287 197 I C -0.131 175.933 176.117 -0.089 0.000 1.090 197 I CA -0.921 60.351 61.300 -0.045 0.000 1.384 197 I CB 0.606 38.606 38.000 0.000 0.000 1.420 197 I HN -0.232 nan 8.210 nan 0.000 0.575 198 K N 5.145 125.484 120.400 -0.102 0.000 2.368 198 K HA 0.302 4.623 4.320 0.001 0.000 0.282 198 K C -0.761 175.741 176.600 -0.163 0.000 1.035 198 K CA -0.062 56.114 56.287 -0.186 0.000 0.973 198 K CB 0.747 33.026 32.500 -0.367 0.000 0.957 198 K HN 0.626 nan 8.250 nan 0.000 0.474 199 K N 3.173 123.509 120.400 -0.106 0.000 2.413 199 K HA 0.407 4.728 4.320 0.001 0.000 0.257 199 K C -0.619 176.044 176.600 0.105 0.000 0.946 199 K CA -0.754 55.595 56.287 0.103 0.000 0.823 199 K CB 1.211 33.751 32.500 0.067 0.000 1.109 199 K HN 0.273 nan 8.250 nan 0.000 0.427 200 I N 2.864 123.571 120.570 0.229 0.000 2.362 200 I HA 0.205 4.376 4.170 0.001 0.000 0.289 200 I C -0.881 175.488 176.117 0.421 0.000 0.994 200 I CA -0.633 60.831 61.300 0.274 0.000 1.158 200 I CB 0.721 38.868 38.000 0.245 0.000 1.315 200 I HN 0.477 nan 8.210 nan 0.000 0.451 201 Y N 6.729 127.186 120.300 0.261 0.000 2.369 201 Y HA 0.676 5.226 4.550 0.001 0.000 0.337 201 Y C -0.732 175.371 175.900 0.339 0.000 0.961 201 Y CA -0.626 57.628 58.100 0.256 0.000 1.186 201 Y CB 1.031 39.524 38.460 0.054 0.000 1.139 201 Y HN 0.320 nan 8.280 nan 0.000 0.494 202 V N 7.302 127.266 119.914 0.083 0.000 2.459 202 V HA 0.469 4.590 4.120 0.001 0.000 0.295 202 V C -0.793 175.379 176.094 0.130 0.000 1.029 202 V CA -0.732 61.678 62.300 0.184 0.000 0.874 202 V CB 1.070 32.939 31.823 0.077 0.000 0.985 202 V HN 0.821 nan 8.190 nan 0.000 0.438 203 W N 2.605 123.882 121.300 -0.039 0.000 3.066 203 W HA 0.672 5.333 4.660 0.001 0.000 0.330 203 W C -1.497 175.027 176.519 0.008 0.000 1.253 203 W CA -0.920 56.411 57.345 -0.024 0.000 1.187 203 W CB 1.357 30.915 29.460 0.164 0.000 1.434 203 W HN 0.578 nan 8.180 nan 0.000 0.572 204 T N 1.051 115.525 114.554 -0.132 0.000 2.863 204 T HA 0.256 4.606 4.350 0.001 0.000 0.285 204 T C 0.438 174.969 174.700 -0.282 0.000 1.009 204 T CA -0.029 61.854 62.100 -0.361 0.000 0.989 204 T CB 1.105 69.858 68.868 -0.192 0.000 1.004 204 T HN 0.427 nan 8.240 nan 0.000 0.455 205 D N 2.869 122.979 120.400 -0.483 0.000 2.349 205 D HA -0.011 4.630 4.640 0.001 0.000 0.224 205 D C 1.078 177.382 176.300 0.007 0.000 1.029 205 D CA 0.446 54.355 54.000 -0.152 0.000 0.879 205 D CB 0.249 40.928 40.800 -0.203 0.000 0.906 205 D HN 0.369 nan 8.370 nan 0.000 0.528 206 Q N 0.320 120.101 119.800 -0.032 0.000 2.280 206 Q HA 0.068 4.409 4.340 0.001 0.000 0.201 206 Q C -0.132 175.890 176.000 0.036 0.000 0.890 206 Q CA 0.013 55.819 55.803 0.004 0.000 0.947 206 Q CB 0.045 28.767 28.738 -0.027 0.000 1.081 206 Q HN 0.387 nan 8.270 nan 0.000 0.502 207 D N 1.607 122.058 120.400 0.085 0.000 2.401 207 D HA -0.044 4.597 4.640 0.001 0.000 0.254 207 D C 0.462 176.803 176.300 0.067 0.000 1.192 207 D CA 0.269 54.332 54.000 0.105 0.000 0.885 207 D CB 0.869 41.803 40.800 0.224 0.000 1.147 207 D HN -0.034 nan 8.370 nan 0.000 0.478 208 E N 3.519 123.714 120.200 -0.007 0.000 2.465 208 E HA 0.045 4.395 4.350 0.001 0.000 0.191 208 E C 1.008 177.500 176.600 -0.179 0.000 1.053 208 E CA -0.024 56.360 56.400 -0.026 0.000 0.869 208 E CB 0.888 30.587 29.700 -0.003 0.000 0.977 208 E HN 0.633 nan 8.360 nan 0.000 0.483 209 I N -1.629 118.721 120.570 -0.367 0.000 4.046 209 I HA 0.068 4.239 4.170 0.001 0.000 0.285 209 I C -0.247 175.624 176.117 -0.411 0.000 1.183 209 I CA 0.056 60.833 61.300 -0.872 0.000 1.337 209 I CB 0.675 37.995 38.000 -1.135 0.000 1.478 209 I HN -0.231 nan 8.210 nan 0.000 0.452 210 F N 4.525 124.245 119.950 -0.384 0.000 2.605 210 F HA 0.360 4.888 4.527 0.001 0.000 0.352 210 F C 0.307 176.210 175.800 0.171 0.000 1.236 210 F CA -0.847 57.152 58.000 -0.001 0.000 1.267 210 F CB -0.653 38.489 39.000 0.236 0.000 1.632 210 F HN -0.055 nan 8.300 nan 0.000 0.639 211 L N 3.715 125.085 121.223 0.244 0.000 2.482 211 L HA 0.034 4.375 4.340 0.001 0.000 0.273 211 L C -0.890 176.171 176.870 0.319 0.000 1.228 211 L CA -1.467 53.522 54.840 0.247 0.000 0.827 211 L CB 0.178 42.352 42.059 0.192 0.000 1.099 211 L HN 0.172 nan 8.230 nan 0.000 0.494 212 P HA -0.218 nan 4.420 nan 0.000 0.216 212 P C 1.331 178.751 177.300 0.200 0.000 1.150 212 P CA 1.173 64.492 63.100 0.365 0.000 0.843 212 P CB 0.136 32.048 31.700 0.354 0.000 0.787 213 E N -1.526 118.780 120.200 0.177 0.000 2.118 213 E HA -0.232 4.118 4.350 0.001 0.000 0.195 213 E C 1.787 178.474 176.600 0.145 0.000 0.992 213 E CA 0.981 57.459 56.400 0.132 0.000 0.804 213 E CB -0.485 29.278 29.700 0.105 0.000 0.741 213 E HN 0.153 nan 8.360 nan 0.000 0.458 214 F N 1.443 121.409 119.950 0.027 0.000 2.128 214 F HA -0.093 4.435 4.527 0.001 0.000 0.295 214 F C 2.271 178.124 175.800 0.088 0.000 1.100 214 F CA 1.415 59.418 58.000 0.005 0.000 1.260 214 F CB -0.156 38.785 39.000 -0.098 0.000 1.009 214 F HN -0.013 nan 8.300 nan 0.000 0.476 215 Q N 0.267 120.003 119.800 -0.106 0.000 2.079 215 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 215 Q C 2.385 178.044 176.000 -0.568 0.000 0.974 215 Q CA 1.734 57.352 55.803 -0.307 0.000 0.840 215 Q CB -0.397 28.264 28.738 -0.130 0.000 0.898 215 Q HN 0.457 nan 8.270 nan 0.000 0.430 216 L N -0.726 120.229 121.223 -0.446 0.000 2.141 216 L HA -0.164 4.177 4.340 0.001 0.000 0.209 216 L C 2.234 178.956 176.870 -0.247 0.000 1.094 216 L CA 1.030 55.643 54.840 -0.378 0.000 0.763 216 L CB -0.457 41.504 42.059 -0.164 0.000 0.908 216 L HN 0.347 nan 8.230 nan 0.000 0.437 217 W N 0.965 122.067 121.300 -0.329 0.000 2.338 217 W HA -0.226 4.435 4.660 0.001 0.000 0.304 217 W C 2.552 178.856 176.519 -0.359 0.000 1.212 217 W CA 1.507 58.680 57.345 -0.286 0.000 1.264 217 W CB -0.061 29.259 29.460 -0.234 0.000 1.142 217 W HN 0.107 nan 8.180 nan 0.000 0.512 218 Q N 0.028 119.578 119.800 -0.416 0.000 2.079 218 Q HA -0.196 4.145 4.340 0.001 0.000 0.200 218 Q C 2.244 177.864 176.000 -0.633 0.000 0.974 218 Q CA 2.017 57.456 55.803 -0.606 0.000 0.840 218 Q CB -0.482 27.950 28.738 -0.510 0.000 0.898 218 Q HN 0.429 nan 8.270 nan 0.000 0.430 219 I N 0.853 121.000 120.570 -0.704 0.000 2.226 219 I HA -0.248 3.923 4.170 0.001 0.000 0.245 219 I C 2.582 178.435 176.117 -0.440 0.000 1.100 219 I CA 1.009 61.917 61.300 -0.653 0.000 1.374 219 I CB -0.226 37.361 38.000 -0.690 0.000 1.057 219 I HN 0.225 nan 8.210 nan 0.000 0.413 220 E N 1.097 121.053 120.200 -0.407 0.000 2.107 220 E HA -0.236 4.115 4.350 0.001 0.000 0.191 220 E C 1.796 178.193 176.600 -0.338 0.000 0.982 220 E CA 1.212 57.424 56.400 -0.315 0.000 0.809 220 E CB -0.147 29.394 29.700 -0.266 0.000 0.756 220 E HN 0.414 nan 8.360 nan 0.000 0.459 221 N N -0.675 117.719 118.700 -0.510 0.000 2.120 221 N HA -0.194 4.547 4.740 0.001 0.000 0.188 221 N C -0.213 175.210 175.510 -0.144 0.000 1.024 221 N CA 0.938 53.719 53.050 -0.450 0.000 0.852 221 N CB 0.027 37.999 38.487 -0.857 0.000 1.003 221 N HN 0.049 nan 8.380 nan 0.000 0.424 222 Y N 0.808 120.911 120.300 -0.328 0.000 2.475 222 Y HA 0.351 4.902 4.550 0.001 0.000 0.343 222 Y C -1.007 174.741 175.900 -0.254 0.000 1.068 222 Y CA -1.452 56.507 58.100 -0.234 0.000 1.307 222 Y CB 0.262 38.606 38.460 -0.194 0.000 1.097 222 Y HN -0.161 nan 8.280 nan 0.000 0.530 223 K N 6.825 127.037 120.400 -0.313 0.000 2.430 223 K HA 0.167 4.487 4.320 0.001 0.000 0.280 223 K C -2.355 174.007 176.600 -0.398 0.000 1.063 223 K CA -1.047 55.047 56.287 -0.322 0.000 1.071 223 K CB 0.407 32.770 32.500 -0.229 0.000 0.899 223 K HN 0.341 nan 8.250 nan 0.000 0.473 224 P HA 0.036 nan 4.420 nan 0.000 0.272 224 P C -0.150 177.056 177.300 -0.157 0.000 1.230 224 P CA -0.346 62.611 63.100 -0.238 0.000 0.788 224 P CB 0.634 32.266 31.700 -0.113 0.000 0.949 225 D N -0.071 120.263 120.400 -0.110 0.000 2.178 225 D HA -0.094 4.547 4.640 0.001 0.000 0.202 225 D C 0.585 176.898 176.300 0.021 0.000 0.974 225 D CA 1.654 55.631 54.000 -0.038 0.000 0.841 225 D CB 0.307 41.098 40.800 -0.015 0.000 0.953 225 D HN 0.197 nan 8.370 nan 0.000 0.478 226 K N -0.060 120.364 120.400 0.041 0.000 2.542 226 K HA 0.350 4.671 4.320 0.001 0.000 0.259 226 K C -1.821 174.811 176.600 0.052 0.000 0.932 226 K CA -0.611 55.693 56.287 0.029 0.000 0.820 226 K CB 2.255 34.818 32.500 0.105 0.000 1.345 226 K HN -0.317 nan 8.250 nan 0.000 0.432 227 V N 4.509 124.411 119.914 -0.019 0.000 2.540 227 V HA 0.534 4.655 4.120 0.001 0.000 0.302 227 V C -1.310 174.804 176.094 0.034 0.000 1.035 227 V CA -0.684 61.696 62.300 0.132 0.000 0.873 227 V CB 1.401 33.313 31.823 0.148 0.000 0.992 227 V HN 0.675 nan 8.190 nan 0.000 0.428 228 Y N 2.946 123.405 120.300 0.265 0.000 2.328 228 Y HA 0.514 5.065 4.550 0.001 0.000 0.336 228 Y C 0.174 176.182 175.900 0.180 0.000 0.960 228 Y CA -0.668 57.540 58.100 0.180 0.000 1.134 228 Y CB 1.803 40.333 38.460 0.117 0.000 1.166 228 Y HN 0.477 nan 8.280 nan 0.000 0.464 229 K N 3.250 123.762 120.400 0.185 0.000 2.240 229 K HA 0.597 4.917 4.320 0.001 0.000 0.271 229 K C -1.361 175.157 176.600 -0.136 0.000 1.018 229 K CA -0.526 55.670 56.287 -0.152 0.000 0.874 229 K CB 0.833 33.195 32.500 -0.230 0.000 1.098 229 K HN 0.512 nan 8.250 nan 0.000 0.458 230 V N 4.742 124.532 119.914 -0.207 0.000 2.432 230 V HA 0.137 4.257 4.120 0.001 0.000 0.275 230 V C -0.039 175.941 176.094 -0.190 0.000 1.043 230 V CA -0.726 61.485 62.300 -0.150 0.000 0.925 230 V CB 1.234 32.974 31.823 -0.138 0.000 0.985 230 V HN 0.749 nan 8.190 nan 0.000 0.466 231 E N 3.558 123.680 120.200 -0.130 0.000 2.316 231 E HA 0.505 4.856 4.350 0.001 0.000 0.275 231 E C 0.790 177.332 176.600 -0.097 0.000 1.029 231 E CA 0.980 57.309 56.400 -0.118 0.000 0.871 231 E CB 1.112 30.765 29.700 -0.078 0.000 1.022 231 E HN 1.010 nan 8.360 nan 0.000 0.418 232 G N 2.349 111.091 108.800 -0.096 0.000 2.542 232 G HA2 0.052 4.013 3.960 0.001 0.000 0.235 232 G HA3 0.052 4.013 3.960 0.001 0.000 0.235 232 G C 0.478 175.334 174.900 -0.073 0.000 1.286 232 G CA -0.176 44.883 45.100 -0.069 0.000 0.904 232 G HN 1.182 nan 8.290 nan 0.000 0.577 233 G N -0.625 108.143 108.800 -0.054 0.000 2.601 233 G HA2 0.391 4.351 3.960 0.001 0.000 0.261 233 G HA3 0.391 4.351 3.960 0.001 0.000 0.261 233 G C -0.045 174.829 174.900 -0.045 0.000 1.289 233 G CA 1.336 46.404 45.100 -0.053 0.000 0.920 233 G HN 2.878 nan 8.290 nan 0.000 0.571 234 D N -3.998 116.372 120.400 -0.051 0.000 2.895 234 D HA 0.472 5.112 4.640 0.001 0.000 0.320 234 D C 0.831 177.107 176.300 -0.040 0.000 1.249 234 D CA 0.215 54.196 54.000 -0.031 0.000 0.997 234 D CB -0.066 40.723 40.800 -0.019 0.000 1.430 234 D HN 0.568 nan 8.370 nan 0.000 0.558 235 H N -0.443 118.538 119.070 -0.149 0.000 2.422 235 H HA 0.064 4.621 4.556 0.001 0.000 0.298 235 H C 0.052 175.248 175.328 -0.221 0.000 1.098 235 H CA 1.409 57.335 56.048 -0.204 0.000 1.315 235 H CB 0.226 29.828 29.762 -0.266 0.000 1.382 235 H HN -0.017 nan 8.280 nan 0.000 0.523 236 K N 1.460 121.697 120.400 -0.271 0.000 2.518 236 K HA 0.088 4.409 4.320 0.001 0.000 0.244 236 K C 1.022 177.541 176.600 -0.135 0.000 1.232 236 K CA -0.031 56.073 56.287 -0.305 0.000 1.189 236 K CB -0.290 31.947 32.500 -0.438 0.000 1.737 236 K HN 0.393 nan 8.250 nan 0.000 0.333 237 L N 0.879 122.051 121.223 -0.085 0.000 2.191 237 L HA -0.222 4.119 4.340 0.001 0.000 0.212 237 L C 2.414 179.325 176.870 0.069 0.000 1.103 237 L CA 1.091 55.886 54.840 -0.076 0.000 0.769 237 L CB -0.145 41.748 42.059 -0.277 0.000 0.908 237 L HN 0.440 nan 8.230 nan 0.000 0.438 238 Q N 0.369 120.276 119.800 0.178 0.000 2.500 238 Q HA -0.128 4.212 4.340 0.001 0.000 0.213 238 Q C 1.663 177.639 176.000 -0.040 0.000 0.974 238 Q CA 1.398 57.234 55.803 0.055 0.000 0.918 238 Q CB -0.045 28.640 28.738 -0.089 0.000 0.980 238 Q HN 0.557 nan 8.270 nan 0.000 0.505 239 L N 0.434 121.624 121.223 -0.054 0.000 2.445 239 L HA 0.073 4.413 4.340 0.001 0.000 0.207 239 L C 2.233 179.096 176.870 -0.011 0.000 1.053 239 L CA 1.201 56.024 54.840 -0.030 0.000 0.841 239 L CB -0.124 41.949 42.059 0.024 0.000 1.074 239 L HN 0.204 nan 8.230 nan 0.000 0.479 240 T N -3.832 110.711 114.554 -0.019 0.000 3.051 240 T HA 0.103 4.453 4.350 0.001 0.000 0.255 240 T C 1.071 175.756 174.700 -0.024 0.000 1.085 240 T CA 0.276 62.367 62.100 -0.015 0.000 1.109 240 T CB 0.206 69.062 68.868 -0.020 0.000 0.921 240 T HN -0.060 nan 8.240 nan 0.000 0.488 241 K N 1.367 121.749 120.400 -0.030 0.000 3.278 241 K HA 0.305 4.626 4.320 0.001 0.000 0.200 241 K C 0.657 177.242 176.600 -0.025 0.000 1.107 241 K CA -0.086 56.180 56.287 -0.035 0.000 0.923 241 K CB 0.611 33.077 32.500 -0.056 0.000 0.787 241 K HN 0.199 nan 8.250 nan 0.000 0.481 242 T N 0.714 115.256 114.554 -0.018 0.000 2.684 242 T HA -0.180 4.170 4.350 0.001 0.000 0.267 242 T C 1.815 176.501 174.700 -0.023 0.000 1.036 242 T CA 1.350 63.441 62.100 -0.015 0.000 1.148 242 T CB 0.167 69.020 68.868 -0.025 0.000 0.863 242 T HN 0.353 nan 8.240 nan 0.000 0.436 243 K N 0.911 121.297 120.400 -0.024 0.000 2.097 243 K HA -0.177 4.143 4.320 0.001 0.000 0.206 243 K C 2.106 178.686 176.600 -0.034 0.000 1.049 243 K CA 1.523 57.796 56.287 -0.024 0.000 0.933 243 K CB -0.050 32.440 32.500 -0.016 0.000 0.717 243 K HN 0.232 nan 8.250 nan 0.000 0.442 244 E N 0.901 121.078 120.200 -0.038 0.000 2.077 244 E HA -0.141 4.209 4.350 0.001 0.000 0.193 244 E C 1.938 178.492 176.600 -0.077 0.000 0.989 244 E CA 1.030 57.399 56.400 -0.051 0.000 0.800 244 E CB -0.068 29.601 29.700 -0.050 0.000 0.746 244 E HN 0.270 nan 8.360 nan 0.000 0.452 245 I N 0.803 121.333 120.570 -0.066 0.000 2.226 245 I HA -0.215 3.956 4.170 0.001 0.000 0.245 245 I C 2.217 178.260 176.117 -0.124 0.000 1.100 245 I CA 1.350 62.605 61.300 -0.076 0.000 1.374 245 I CB -1.427 36.580 38.000 0.011 0.000 1.057 245 I HN 0.064 nan 8.210 nan 0.000 0.413 246 A N 0.410 123.168 122.820 -0.105 0.000 1.933 246 A HA -0.209 4.112 4.320 0.001 0.000 0.218 246 A C 2.245 179.770 177.584 -0.097 0.000 1.175 246 A CA 1.531 53.493 52.037 -0.126 0.000 0.628 246 A CB -0.579 18.380 19.000 -0.068 0.000 0.814 246 A HN 0.483 nan 8.150 nan 0.000 0.444 247 E N -0.455 119.701 120.200 -0.073 0.000 2.077 247 E HA -0.138 4.213 4.350 0.001 0.000 0.193 247 E C 1.834 178.374 176.600 -0.100 0.000 0.989 247 E CA 1.175 57.544 56.400 -0.051 0.000 0.800 247 E CB -0.256 29.423 29.700 -0.036 0.000 0.746 247 E HN 0.704 nan 8.360 nan 0.000 0.452 248 I N 0.867 121.317 120.570 -0.200 0.000 2.252 248 I HA -0.272 3.899 4.170 0.001 0.000 0.245 248 I C 2.230 178.188 176.117 -0.266 0.000 1.102 248 I CA 0.961 62.022 61.300 -0.398 0.000 1.385 248 I CB -0.083 37.566 38.000 -0.585 0.000 1.064 248 I HN 0.108 nan 8.210 nan 0.000 0.414 249 L N -0.073 121.020 121.223 -0.217 0.000 2.141 249 L HA -0.226 4.114 4.340 0.001 0.000 0.209 249 L C 2.611 179.483 176.870 0.003 0.000 1.094 249 L CA 1.004 55.730 54.840 -0.190 0.000 0.763 249 L CB -0.513 41.205 42.059 -0.568 0.000 0.908 249 L HN 0.281 nan 8.230 nan 0.000 0.437 250 Q N 0.760 120.574 119.800 0.024 0.000 2.096 250 Q HA -0.279 4.062 4.340 0.001 0.000 0.204 250 Q C 2.002 178.094 176.000 0.154 0.000 0.982 250 Q CA 2.029 57.941 55.803 0.182 0.000 0.850 250 Q CB -0.104 28.749 28.738 0.191 0.000 0.901 250 Q HN 0.466 nan 8.270 nan 0.000 0.422 251 E N -1.224 119.029 120.200 0.088 0.000 2.072 251 E HA -0.138 4.213 4.350 0.001 0.000 0.191 251 E C 1.809 178.507 176.600 0.164 0.000 0.985 251 E CA 1.259 57.727 56.400 0.115 0.000 0.801 251 E CB 0.050 29.823 29.700 0.122 0.000 0.750 251 E HN 0.284 nan 8.360 nan 0.000 0.452 252 V N 1.260 121.291 119.914 0.196 0.000 2.332 252 V HA -0.300 3.821 4.120 0.001 0.000 0.248 252 V C 2.440 178.703 176.094 0.281 0.000 1.055 252 V CA 1.858 64.352 62.300 0.322 0.000 1.038 252 V CB -0.819 31.183 31.823 0.298 0.000 0.651 252 V HN 0.457 nan 8.190 nan 0.000 0.450 253 A N -0.292 122.665 122.820 0.229 0.000 1.972 253 A HA -0.233 4.087 4.320 0.001 0.000 0.219 253 A C 1.879 179.532 177.584 0.114 0.000 1.169 253 A CA 1.963 54.093 52.037 0.155 0.000 0.635 253 A CB -0.479 18.643 19.000 0.203 0.000 0.810 253 A HN 0.559 nan 8.150 nan 0.000 0.446 254 D N -1.380 119.083 120.400 0.105 0.000 2.355 254 D HA 0.025 4.666 4.640 0.001 0.000 0.218 254 D C 1.342 177.630 176.300 -0.019 0.000 1.004 254 D CA 1.195 55.220 54.000 0.041 0.000 0.880 254 D CB 0.139 40.965 40.800 0.043 0.000 0.911 254 D HN 0.413 nan 8.370 nan 0.000 0.528 255 T N -0.992 113.533 114.554 -0.049 0.000 3.056 255 T HA 0.065 4.416 4.350 0.001 0.000 0.241 255 T C 0.028 174.464 174.700 -0.441 0.000 1.006 255 T CA 0.274 62.199 62.100 -0.292 0.000 1.115 255 T CB 0.466 69.064 68.868 -0.451 0.000 0.939 255 T HN -0.002 nan 8.240 nan 0.000 0.462 256 Y N 2.807 123.130 120.300 0.038 0.000 2.350 256 Y HA 0.518 5.068 4.550 0.001 0.000 0.338 256 Y C 0.335 176.237 175.900 0.002 0.000 0.961 256 Y CA -1.527 56.587 58.100 0.023 0.000 1.100 256 Y CB 1.082 39.562 38.460 0.032 0.000 1.179 256 Y HN 0.208 nan 8.280 nan 0.000 0.454 257 N N 0.000 118.775 118.700 0.125 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.089 53.050 0.065 0.000 0.885 257 N CB 0.000 38.506 38.487 0.031 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667