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 1s4d_1_M DATA FIRST_RESID 10 DATA SEQUENCE PALEKGSVWL VGAGPGDPGL LTLHAANALR QADVIVHDAL VNEDCLKLAR DATA SEQUENCE PGAVLEFAGK RGGXPSPKQR DISLRLVELA RAGNRVLRLK GGDPFVFGRG DATA SEQUENCE GEEALTLVEH QVPFRIVPGI TAGIGGLAYA GIPVTHREVN HAVTFLTGHD DATA SEQUENCE XXXXXXXRIN WQGIASGSPV IVMYMAMKHI GAITANLIAG GRSPDEPVAF DATA SEQUENCE VCNAATPQQA VLETTLARAE ADVAAAGLEP PAIVVVGEVV RLRAALDWIG DATA SEQUENCE ALDGRKLAAD 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.438 177.300 0.230 0.000 1.155 10 P CA 0.000 63.235 63.100 0.225 0.000 0.800 10 P CB 0.000 31.862 31.700 0.270 0.000 0.726 11 A N 0.385 123.303 122.820 0.164 0.000 2.325 11 A HA 0.674 4.995 4.320 0.002 0.000 0.333 11 A C -0.502 177.016 177.584 -0.110 0.000 1.155 11 A CA -0.830 51.211 52.037 0.007 0.000 0.814 11 A CB 0.825 19.816 19.000 -0.014 0.000 1.206 11 A HN 0.670 nan 8.150 nan 0.000 0.482 12 L N 2.706 123.590 121.223 -0.564 0.000 2.401 12 L HA 0.178 4.519 4.340 0.002 0.000 0.283 12 L C 0.190 176.845 176.870 -0.358 0.000 1.151 12 L CA -0.062 54.234 54.840 -0.908 0.000 0.942 12 L CB -0.302 40.999 42.059 -1.262 0.000 1.283 12 L HN 0.817 nan 8.230 nan 0.000 0.442 13 E N 2.821 122.943 120.200 -0.129 0.000 2.392 13 E HA 0.065 4.416 4.350 0.002 0.000 0.256 13 E C -0.200 176.373 176.600 -0.045 0.000 1.145 13 E CA -0.716 55.656 56.400 -0.047 0.000 0.929 13 E CB 0.671 30.389 29.700 0.029 0.000 0.998 13 E HN 0.343 nan 8.360 nan 0.000 0.442 14 K N 0.207 120.591 120.400 -0.026 0.000 2.436 14 K HA 0.200 4.521 4.320 0.002 0.000 0.275 14 K C 0.826 177.435 176.600 0.014 0.000 0.999 14 K CA 0.195 56.474 56.287 -0.014 0.000 0.980 14 K CB -0.113 32.380 32.500 -0.011 0.000 0.919 14 K HN 0.717 nan 8.250 nan 0.000 0.484 15 G N 0.201 109.012 108.800 0.019 0.000 2.168 15 G HA2 -0.303 3.658 3.960 0.002 0.000 0.263 15 G HA3 -0.303 3.658 3.960 0.002 0.000 0.263 15 G C 0.067 175.011 174.900 0.072 0.000 0.977 15 G CA 0.670 45.794 45.100 0.040 0.000 0.659 15 G HN 1.237 nan 8.290 nan 0.000 0.533 16 S N -1.328 114.422 115.700 0.084 0.000 2.621 16 S HA 0.829 5.300 4.470 0.002 0.000 0.302 16 S C -0.349 174.363 174.600 0.187 0.000 1.093 16 S CA -0.236 58.061 58.200 0.162 0.000 1.017 16 S CB 3.003 66.335 63.200 0.221 0.000 1.077 16 S HN 0.993 nan 8.310 nan 0.000 0.517 17 V N 2.049 122.136 119.914 0.289 0.000 2.495 17 V HA 0.492 4.613 4.120 0.002 0.000 0.298 17 V C -1.366 175.023 176.094 0.492 0.000 1.031 17 V CA -0.599 61.875 62.300 0.290 0.000 0.871 17 V CB 1.392 33.334 31.823 0.198 0.000 0.988 17 V HN 0.941 nan 8.190 nan 0.000 0.432 18 W N 5.074 126.405 121.300 0.052 0.000 2.318 18 W HA 0.587 5.248 4.660 0.002 0.000 0.315 18 W C -0.737 175.797 176.519 0.024 0.000 1.033 18 W CA -1.289 56.075 57.345 0.031 0.000 1.275 18 W CB 1.303 30.761 29.460 -0.003 0.000 1.250 18 W HN 0.250 nan 8.180 nan 0.000 0.421 19 L N 5.047 126.359 121.223 0.149 0.000 2.363 19 L HA 0.305 4.646 4.340 0.002 0.000 0.286 19 L C -0.107 176.754 176.870 -0.016 0.000 1.106 19 L CA -0.519 54.354 54.840 0.056 0.000 0.859 19 L CB -0.062 42.005 42.059 0.013 0.000 1.223 19 L HN 0.035 nan 8.230 nan 0.000 0.446 20 V N 2.481 122.420 119.914 0.041 0.000 2.487 20 V HA 0.637 4.758 4.120 0.002 0.000 0.298 20 V C 0.720 176.828 176.094 0.024 0.000 1.028 20 V CA -0.937 61.387 62.300 0.039 0.000 0.860 20 V CB 1.658 33.560 31.823 0.132 0.000 0.991 20 V HN 0.765 nan 8.190 nan 0.000 0.427 21 G N 2.694 111.491 108.800 -0.004 0.000 2.403 21 G HA2 0.473 4.434 3.960 0.002 0.000 0.259 21 G HA3 0.473 4.434 3.960 0.002 0.000 0.259 21 G C 0.593 175.513 174.900 0.034 0.000 1.244 21 G CA 0.296 45.403 45.100 0.012 0.000 0.849 21 G HN 1.104 nan 8.290 nan 0.000 0.532 22 A N 1.810 124.653 122.820 0.038 0.000 2.387 22 A HA 0.642 4.963 4.320 0.002 0.000 0.234 22 A C 1.515 179.114 177.584 0.024 0.000 1.253 22 A CA 0.950 53.007 52.037 0.032 0.000 0.894 22 A CB -0.723 18.294 19.000 0.029 0.000 0.963 22 A HN 2.425 nan 8.150 nan 0.000 0.508 23 G N 0.008 108.827 108.800 0.031 0.000 2.752 23 G HA2 -0.204 3.757 3.960 0.002 0.000 0.234 23 G HA3 -0.204 3.757 3.960 0.002 0.000 0.234 23 G C -1.440 173.466 174.900 0.010 0.000 1.367 23 G CA -0.115 44.998 45.100 0.021 0.000 0.879 23 G HN 0.137 nan 8.290 nan 0.000 0.563 24 P HA 0.169 nan 4.420 nan 0.000 0.223 24 P C 1.421 178.687 177.300 -0.056 0.000 1.151 24 P CA 2.918 65.990 63.100 -0.047 0.000 0.787 24 P CB 0.046 31.672 31.700 -0.124 0.000 0.788 25 G N -1.908 106.854 108.800 -0.064 0.000 4.373 25 G HA2 -0.133 3.828 3.960 0.002 0.000 0.195 25 G HA3 -0.133 3.828 3.960 0.002 0.000 0.195 25 G C -0.540 174.332 174.900 -0.046 0.000 1.377 25 G CA -0.271 44.800 45.100 -0.048 0.000 0.858 25 G HN 0.212 nan 8.290 nan 0.000 0.307 26 D N 2.913 123.268 120.400 -0.076 0.000 2.570 26 D HA 0.276 4.917 4.640 0.002 0.000 0.243 26 D C -0.697 175.604 176.300 0.001 0.000 1.171 26 D CA -1.035 52.949 54.000 -0.027 0.000 0.879 26 D CB 1.459 42.240 40.800 -0.031 0.000 1.143 26 D HN 0.082 nan 8.370 nan 0.000 0.511 27 P HA -0.112 nan 4.420 nan 0.000 0.217 27 P C 1.257 178.577 177.300 0.034 0.000 1.148 27 P CA 1.301 64.412 63.100 0.018 0.000 0.834 27 P CB 0.126 31.836 31.700 0.017 0.000 0.783 28 G N -1.159 107.676 108.800 0.057 0.000 2.559 28 G HA2 -0.161 3.800 3.960 0.002 0.000 0.216 28 G HA3 -0.161 3.800 3.960 0.002 0.000 0.216 28 G C 1.124 176.070 174.900 0.077 0.000 1.126 28 G CA 0.252 45.398 45.100 0.076 0.000 0.778 28 G HN 0.181 nan 8.290 nan 0.000 0.543 29 L N -0.089 121.169 121.223 0.059 0.000 2.567 29 L HA 0.401 4.742 4.340 0.002 0.000 0.225 29 L C 0.866 177.759 176.870 0.039 0.000 1.119 29 L CA -0.471 54.399 54.840 0.050 0.000 0.871 29 L CB -0.671 41.391 42.059 0.004 0.000 1.036 29 L HN 0.029 nan 8.230 nan 0.000 0.459 30 L N 0.569 121.813 121.223 0.035 0.000 2.540 30 L HA 0.018 4.359 4.340 0.002 0.000 0.276 30 L C 1.226 178.122 176.870 0.042 0.000 1.212 30 L CA 0.573 55.437 54.840 0.039 0.000 0.893 30 L CB 0.017 42.097 42.059 0.036 0.000 1.138 30 L HN 0.309 nan 8.230 nan 0.000 0.491 31 T N 0.554 115.139 114.554 0.050 0.000 2.856 31 T HA 0.110 4.461 4.350 0.002 0.000 0.306 31 T C 1.421 176.148 174.700 0.043 0.000 1.062 31 T CA -0.809 61.318 62.100 0.046 0.000 1.083 31 T CB 0.590 69.500 68.868 0.070 0.000 0.984 31 T HN 0.340 nan 8.240 nan 0.000 0.542 32 L N 1.238 122.457 121.223 -0.006 0.000 1.990 32 L HA -0.138 4.203 4.340 0.002 0.000 0.213 32 L C 2.786 179.683 176.870 0.045 0.000 1.072 32 L CA 1.912 56.738 54.840 -0.022 0.000 0.755 32 L CB -1.545 40.453 42.059 -0.102 0.000 0.889 32 L HN 0.795 nan 8.230 nan 0.000 0.432 33 H N -0.783 118.332 119.070 0.075 0.000 2.400 33 H HA -0.203 4.354 4.556 0.002 0.000 0.295 33 H C 2.072 177.502 175.328 0.171 0.000 1.118 33 H CA 1.604 57.735 56.048 0.138 0.000 1.256 33 H CB -0.387 29.430 29.762 0.091 0.000 1.365 33 H HN 0.424 nan 8.280 nan 0.000 0.502 34 A N 0.655 123.616 122.820 0.235 0.000 1.873 34 A HA -0.003 4.318 4.320 0.002 0.000 0.215 34 A C 2.726 180.380 177.584 0.117 0.000 1.186 34 A CA 1.735 53.872 52.037 0.166 0.000 0.616 34 A CB -0.868 18.198 19.000 0.109 0.000 0.823 34 A HN 0.437 nan 8.150 nan 0.000 0.442 35 A N 0.045 122.917 122.820 0.086 0.000 1.933 35 A HA -0.205 4.116 4.320 0.002 0.000 0.218 35 A C 1.989 179.603 177.584 0.050 0.000 1.175 35 A CA 2.019 54.087 52.037 0.052 0.000 0.628 35 A CB -0.718 18.304 19.000 0.036 0.000 0.814 35 A HN 0.540 nan 8.150 nan 0.000 0.444 36 N N 0.469 119.218 118.700 0.082 0.000 2.043 36 N HA -0.138 4.603 4.740 0.002 0.000 0.193 36 N C 1.742 177.265 175.510 0.021 0.000 1.037 36 N CA 2.032 55.127 53.050 0.075 0.000 0.851 36 N CB -0.422 38.166 38.487 0.168 0.000 1.027 36 N HN 0.390 nan 8.380 nan 0.000 0.422 37 A N -0.409 122.449 122.820 0.063 0.000 1.970 37 A HA 0.062 4.384 4.320 0.002 0.000 0.216 37 A C 2.230 179.784 177.584 -0.049 0.000 1.170 37 A CA 0.545 52.554 52.037 -0.046 0.000 0.645 37 A CB -0.442 18.658 19.000 0.167 0.000 0.816 37 A HN 0.255 nan 8.150 nan 0.000 0.447 38 L N 0.392 121.619 121.223 0.006 0.000 2.027 38 L HA -0.162 4.179 4.340 0.002 0.000 0.206 38 L C 2.728 179.583 176.870 -0.026 0.000 1.074 38 L CA 2.203 57.041 54.840 -0.002 0.000 0.745 38 L CB -0.478 41.588 42.059 0.010 0.000 0.898 38 L HN 0.606 nan 8.230 nan 0.000 0.433 39 R N -0.887 119.596 120.500 -0.028 0.000 2.235 39 R HA -0.118 4.223 4.340 0.002 0.000 0.213 39 R C 1.649 177.917 176.300 -0.054 0.000 1.059 39 R CA 1.185 57.265 56.100 -0.033 0.000 0.997 39 R CB -0.327 29.959 30.300 -0.023 0.000 0.884 39 R HN 0.397 nan 8.270 nan 0.000 0.462 40 Q N 0.417 120.166 119.800 -0.086 0.000 2.281 40 Q HA 0.325 4.666 4.340 0.002 0.000 0.215 40 Q C -0.027 175.895 176.000 -0.130 0.000 0.867 40 Q CA 0.076 55.808 55.803 -0.117 0.000 0.940 40 Q CB 1.311 29.947 28.738 -0.171 0.000 1.111 40 Q HN 0.393 nan 8.270 nan 0.000 0.513 41 A N 0.995 123.748 122.820 -0.111 0.000 2.511 41 A HA -0.016 4.305 4.320 0.002 0.000 0.242 41 A C 0.195 177.743 177.584 -0.059 0.000 1.069 41 A CA -0.020 51.962 52.037 -0.091 0.000 0.763 41 A CB 0.278 19.247 19.000 -0.052 0.000 1.001 41 A HN 0.134 nan 8.150 nan 0.000 0.498 42 D N 0.266 120.634 120.400 -0.053 0.000 2.213 42 D HA 0.086 4.727 4.640 0.002 0.000 0.205 42 D C 0.268 176.559 176.300 -0.016 0.000 0.961 42 D CA 1.355 55.335 54.000 -0.033 0.000 0.853 42 D CB 0.446 41.227 40.800 -0.031 0.000 0.967 42 D HN 0.313 nan 8.370 nan 0.000 0.496 43 V N 0.759 120.668 119.914 -0.010 0.000 2.851 43 V HA 0.382 4.503 4.120 0.002 0.000 0.307 43 V C -1.659 174.449 176.094 0.024 0.000 1.129 43 V CA -0.798 61.508 62.300 0.009 0.000 0.932 43 V CB 2.126 33.954 31.823 0.008 0.000 1.024 43 V HN -0.159 nan 8.190 nan 0.000 0.426 44 I N 6.521 127.122 120.570 0.051 0.000 2.339 44 I HA 0.507 4.678 4.170 0.002 0.000 0.290 44 I C -0.481 175.694 176.117 0.097 0.000 0.994 44 I CA -0.809 60.545 61.300 0.090 0.000 1.191 44 I CB 1.950 40.024 38.000 0.122 0.000 1.343 44 I HN 0.360 nan 8.210 nan 0.000 0.458 45 V N 6.491 126.443 119.914 0.064 0.000 2.311 45 V HA 0.329 4.450 4.120 0.002 0.000 0.275 45 V C -0.045 176.066 176.094 0.028 0.000 1.022 45 V CA -0.536 61.759 62.300 -0.008 0.000 0.830 45 V CB 0.184 32.006 31.823 -0.001 0.000 1.012 45 V HN 0.716 nan 8.190 nan 0.000 0.452 46 H N 1.542 120.631 119.070 0.031 0.000 2.731 46 H HA 0.641 5.198 4.556 0.002 0.000 0.368 46 H C -1.242 174.116 175.328 0.050 0.000 1.168 46 H CA -1.091 54.974 56.048 0.029 0.000 1.181 46 H CB 2.206 31.968 29.762 -0.001 0.000 1.743 46 H HN 0.419 nan 8.280 nan 0.000 0.547 47 D N 0.500 121.023 120.400 0.205 0.000 2.447 47 D HA 0.240 4.881 4.640 0.002 0.000 0.265 47 D C 0.360 176.801 176.300 0.234 0.000 1.250 47 D CA -0.467 53.636 54.000 0.172 0.000 1.046 47 D CB 0.372 41.251 40.800 0.133 0.000 1.095 47 D HN 0.723 nan 8.370 nan 0.000 0.555 48 A N 0.695 123.639 122.820 0.207 0.000 2.512 48 A HA 0.118 4.439 4.320 0.002 0.000 0.278 48 A C 0.169 177.828 177.584 0.125 0.000 1.128 48 A CA 0.348 52.499 52.037 0.189 0.000 0.818 48 A CB -1.078 18.020 19.000 0.163 0.000 1.044 48 A HN 0.360 nan 8.150 nan 0.000 0.526 49 L N 3.499 124.778 121.223 0.093 0.000 2.312 49 L HA 0.210 4.551 4.340 0.002 0.000 0.281 49 L C 1.325 178.208 176.870 0.021 0.000 1.070 49 L CA -0.773 54.090 54.840 0.039 0.000 0.805 49 L CB 1.700 43.744 42.059 -0.025 0.000 1.174 49 L HN 0.588 nan 8.230 nan 0.000 0.434 50 V N 1.182 121.107 119.914 0.018 0.000 2.453 50 V HA -0.115 4.006 4.120 0.002 0.000 0.247 50 V C 0.629 176.718 176.094 -0.008 0.000 1.048 50 V CA 1.131 63.436 62.300 0.009 0.000 1.049 50 V CB -0.675 31.152 31.823 0.006 0.000 0.672 50 V HN 0.766 nan 8.190 nan 0.000 0.457 51 N N -0.007 118.682 118.700 -0.019 0.000 2.524 51 N HA 0.252 4.993 4.740 0.002 0.000 0.261 51 N C 0.510 175.988 175.510 -0.053 0.000 0.998 51 N CA -0.181 52.851 53.050 -0.029 0.000 0.915 51 N CB 1.265 39.737 38.487 -0.025 0.000 1.187 51 N HN 0.176 nan 8.380 nan 0.000 0.507 52 E N 0.782 120.943 120.200 -0.065 0.000 2.511 52 E HA -0.078 4.273 4.350 0.002 0.000 0.196 52 E C -0.010 176.537 176.600 -0.088 0.000 1.066 52 E CA 0.428 56.765 56.400 -0.105 0.000 0.871 52 E CB 0.274 29.911 29.700 -0.104 0.000 0.863 52 E HN 0.602 nan 8.360 nan 0.000 0.520 53 D N -0.016 120.350 120.400 -0.057 0.000 2.363 53 D HA -0.100 4.541 4.640 0.002 0.000 0.220 53 D C 1.688 177.962 176.300 -0.043 0.000 0.994 53 D CA 0.243 54.218 54.000 -0.042 0.000 0.890 53 D CB -0.177 40.610 40.800 -0.022 0.000 0.906 53 D HN 0.188 nan 8.370 nan 0.000 0.530 54 C N 0.220 119.486 119.300 -0.057 0.000 2.466 54 C HA -0.012 4.449 4.460 0.002 0.000 0.278 54 C C 2.699 177.649 174.990 -0.066 0.000 1.288 54 C CA 0.212 59.200 59.018 -0.051 0.000 1.722 54 C CB -1.092 26.616 27.740 -0.053 0.000 2.017 54 C HN 0.266 nan 8.230 nan 0.000 0.488 55 L N 0.617 121.775 121.223 -0.109 0.000 2.042 55 L HA -0.116 4.225 4.340 0.002 0.000 0.210 55 L C 2.257 179.084 176.870 -0.071 0.000 1.076 55 L CA 1.383 56.151 54.840 -0.120 0.000 0.749 55 L CB -0.680 41.264 42.059 -0.192 0.000 0.893 55 L HN 0.205 nan 8.230 nan 0.000 0.432 56 K N 0.765 121.129 120.400 -0.059 0.000 2.743 56 K HA 0.057 4.378 4.320 0.002 0.000 0.219 56 K C 1.107 177.691 176.600 -0.027 0.000 1.003 56 K CA 0.469 56.733 56.287 -0.039 0.000 1.156 56 K CB -0.032 32.447 32.500 -0.034 0.000 0.932 56 K HN 0.410 nan 8.250 nan 0.000 0.490 57 L N -0.795 120.412 121.223 -0.026 0.000 2.701 57 L HA 0.190 4.531 4.340 0.002 0.000 0.238 57 L C 0.981 177.841 176.870 -0.016 0.000 1.106 57 L CA -0.169 54.661 54.840 -0.016 0.000 0.898 57 L CB 0.296 42.349 42.059 -0.010 0.000 1.188 57 L HN -0.020 nan 8.230 nan 0.000 0.508 58 A N 1.158 123.966 122.820 -0.021 0.000 2.280 58 A HA 0.439 4.760 4.320 0.002 0.000 0.268 58 A C 0.244 177.817 177.584 -0.019 0.000 1.111 58 A CA -0.375 51.650 52.037 -0.020 0.000 0.814 58 A CB 0.194 19.182 19.000 -0.020 0.000 1.093 58 A HN 0.385 nan 8.150 nan 0.000 0.498 59 R N 0.014 120.501 120.500 -0.021 0.000 2.438 59 R HA 0.421 4.763 4.340 0.002 0.000 0.287 59 R C -2.798 173.492 176.300 -0.016 0.000 1.077 59 R CA -1.157 54.931 56.100 -0.019 0.000 1.034 59 R CB -0.486 29.800 30.300 -0.023 0.000 0.993 59 R HN 0.279 nan 8.270 nan 0.000 0.459 60 P HA 0.076 nan 4.420 nan 0.000 0.264 60 P C 0.376 177.670 177.300 -0.010 0.000 1.236 60 P CA 0.732 63.825 63.100 -0.011 0.000 0.811 60 P CB 0.867 32.561 31.700 -0.010 0.000 0.840 61 G N 2.191 110.986 108.800 -0.009 0.000 2.485 61 G HA2 0.026 3.987 3.960 0.002 0.000 0.181 61 G HA3 0.026 3.987 3.960 0.002 0.000 0.181 61 G C 0.311 175.206 174.900 -0.007 0.000 0.999 61 G CA -0.038 45.057 45.100 -0.008 0.000 0.721 61 G HN 0.766 nan 8.290 nan 0.000 0.486 62 A N 0.216 123.032 122.820 -0.007 0.000 2.332 62 A HA 0.737 5.058 4.320 0.002 0.000 0.258 62 A C 0.514 178.102 177.584 0.007 0.000 1.087 62 A CA 0.416 52.451 52.037 -0.003 0.000 0.802 62 A CB 0.796 19.793 19.000 -0.005 0.000 1.042 62 A HN 1.201 nan 8.150 nan 0.000 0.489 63 V N 0.858 120.780 119.914 0.014 0.000 2.630 63 V HA 0.539 4.660 4.120 0.002 0.000 0.305 63 V C -0.546 175.576 176.094 0.047 0.000 1.046 63 V CA -0.622 61.692 62.300 0.023 0.000 0.934 63 V CB 1.172 33.004 31.823 0.015 0.000 1.003 63 V HN 0.665 nan 8.190 nan 0.000 0.451 64 L N 3.395 124.653 121.223 0.059 0.000 2.349 64 L HA 0.538 4.879 4.340 0.002 0.000 0.278 64 L C -0.069 176.823 176.870 0.037 0.000 0.996 64 L CA 0.043 54.957 54.840 0.124 0.000 0.825 64 L CB 1.711 43.865 42.059 0.159 0.000 1.243 64 L HN 0.682 nan 8.230 nan 0.000 0.412 65 E N 3.872 124.006 120.200 -0.111 0.000 2.165 65 E HA 0.220 4.571 4.350 0.002 0.000 0.266 65 E C -0.928 175.466 176.600 -0.344 0.000 0.889 65 E CA -0.496 55.808 56.400 -0.160 0.000 0.756 65 E CB 1.863 31.504 29.700 -0.098 0.000 1.131 65 E HN 0.374 nan 8.360 nan 0.000 0.411 66 F N 2.060 121.883 119.950 -0.212 0.000 2.556 66 F HA 0.066 4.594 4.527 0.002 0.000 0.344 66 F C 1.200 176.921 175.800 -0.131 0.000 1.255 66 F CA -0.346 57.561 58.000 -0.155 0.000 1.091 66 F CB 0.379 39.353 39.000 -0.042 0.000 1.325 66 F HN 0.618 nan 8.300 nan 0.000 0.627 67 A N 3.908 126.786 122.820 0.096 0.000 2.251 67 A HA 0.285 4.606 4.320 0.002 0.000 0.209 67 A C 1.254 178.896 177.584 0.096 0.000 1.187 67 A CA 0.571 52.643 52.037 0.058 0.000 0.823 67 A CB -0.488 18.514 19.000 0.003 0.000 0.846 67 A HN 0.710 nan 8.150 nan 0.000 0.486 68 G N -0.256 108.660 108.800 0.193 0.000 2.568 68 G HA2 0.454 4.415 3.960 0.002 0.000 0.293 68 G HA3 0.454 4.415 3.960 0.002 0.000 0.293 68 G C -0.411 174.439 174.900 -0.084 0.000 1.347 68 G CA -0.913 44.251 45.100 0.107 0.000 1.039 68 G HN 0.333 nan 8.290 nan 0.000 0.523 69 K N 0.752 121.086 120.400 -0.109 0.000 2.379 69 K HA 0.178 4.499 4.320 0.002 0.000 0.284 69 K C -0.330 176.034 176.600 -0.392 0.000 1.044 69 K CA -0.044 56.133 56.287 -0.184 0.000 0.974 69 K CB 0.993 33.439 32.500 -0.091 0.000 0.962 69 K HN 0.585 nan 8.250 nan 0.000 0.474 70 R N 1.666 121.928 120.500 -0.397 0.000 2.204 70 R HA 0.338 4.679 4.340 0.002 0.000 0.341 70 R C 0.561 176.722 176.300 -0.232 0.000 1.035 70 R CA -0.197 55.623 56.100 -0.466 0.000 0.887 70 R CB 0.563 30.626 30.300 -0.396 0.000 1.114 70 R HN 0.931 nan 8.270 nan 0.000 0.473 71 G N 1.554 110.243 108.800 -0.184 0.000 2.420 71 G HA2 -0.139 3.822 3.960 0.002 0.000 0.221 71 G HA3 -0.139 3.822 3.960 0.002 0.000 0.221 71 G C 0.451 175.311 174.900 -0.066 0.000 1.117 71 G CA -0.168 44.878 45.100 -0.089 0.000 0.657 71 G HN 1.380 nan 8.290 nan 0.000 0.512 75 S N 1.251 116.926 115.700 -0.042 0.000 2.429 75 S HA 0.727 5.198 4.470 0.002 0.000 0.302 75 S C -2.116 172.478 174.600 -0.009 0.000 1.115 75 S CA -1.285 56.896 58.200 -0.032 0.000 1.095 75 S CB 0.813 64.004 63.200 -0.015 0.000 0.987 75 S HN 0.097 nan 8.310 nan 0.000 0.474 76 P HA 0.195 nan 4.420 nan 0.000 0.265 76 P C -0.309 176.999 177.300 0.014 0.000 1.193 76 P CA -0.277 62.824 63.100 0.002 0.000 0.765 76 P CB 0.358 32.059 31.700 0.003 0.000 0.823 77 K N 2.276 122.685 120.400 0.015 0.000 2.382 77 K HA -0.023 4.298 4.320 0.002 0.000 0.275 77 K C 1.335 177.949 176.600 0.024 0.000 1.009 77 K CA 0.087 56.387 56.287 0.023 0.000 0.970 77 K CB 0.371 32.883 32.500 0.020 0.000 0.934 77 K HN 0.296 nan 8.250 nan 0.000 0.479 78 Q N 2.276 122.095 119.800 0.032 0.000 2.248 78 Q HA -0.252 4.089 4.340 0.002 0.000 0.208 78 Q C 1.665 177.681 176.000 0.026 0.000 0.984 78 Q CA 1.650 57.472 55.803 0.033 0.000 0.875 78 Q CB -0.133 28.629 28.738 0.040 0.000 0.910 78 Q HN 0.628 nan 8.270 nan 0.000 0.433 79 R N 1.244 121.759 120.500 0.024 0.000 2.094 79 R HA -0.173 4.168 4.340 0.002 0.000 0.239 79 R C 1.508 177.816 176.300 0.014 0.000 1.137 79 R CA 2.243 58.356 56.100 0.021 0.000 0.943 79 R CB -0.360 29.952 30.300 0.021 0.000 0.850 79 R HN 0.211 nan 8.270 nan 0.000 0.433 80 D N 0.307 120.713 120.400 0.009 0.000 2.144 80 D HA -0.130 4.511 4.640 0.002 0.000 0.200 80 D C 2.007 178.306 176.300 -0.000 0.000 0.978 80 D CA 1.484 55.484 54.000 0.001 0.000 0.833 80 D CB -0.141 40.660 40.800 0.001 0.000 0.961 80 D HN 0.321 nan 8.370 nan 0.000 0.470 81 I N 1.011 121.586 120.570 0.008 0.000 2.142 81 I HA -0.218 3.953 4.170 0.002 0.000 0.240 81 I C 2.410 178.532 176.117 0.007 0.000 1.078 81 I CA 0.858 62.164 61.300 0.010 0.000 1.343 81 I CB -0.938 37.075 38.000 0.020 0.000 1.046 81 I HN -0.088 nan 8.210 nan 0.000 0.405 82 S N 1.240 116.946 115.700 0.011 0.000 2.365 82 S HA -0.146 4.325 4.470 0.002 0.000 0.225 82 S C 2.101 176.694 174.600 -0.012 0.000 1.039 82 S CA 1.376 59.581 58.200 0.008 0.000 1.033 82 S CB -0.419 62.792 63.200 0.019 0.000 0.887 82 S HN 0.354 nan 8.310 nan 0.000 0.447 83 L N 0.538 121.745 121.223 -0.027 0.000 2.201 83 L HA -0.044 4.297 4.340 0.002 0.000 0.212 83 L C 2.623 179.450 176.870 -0.073 0.000 1.105 83 L CA 0.883 55.675 54.840 -0.080 0.000 0.775 83 L CB -0.329 41.690 42.059 -0.068 0.000 0.913 83 L HN 0.197 nan 8.230 nan 0.000 0.440 84 R N 0.739 121.217 120.500 -0.036 0.000 2.081 84 R HA -0.145 4.196 4.340 0.002 0.000 0.235 84 R C 2.184 178.471 176.300 -0.021 0.000 1.131 84 R CA 1.499 57.584 56.100 -0.025 0.000 0.960 84 R CB -0.446 29.847 30.300 -0.011 0.000 0.856 84 R HN 0.243 nan 8.270 nan 0.000 0.436 85 L N -0.615 120.601 121.223 -0.011 0.000 2.046 85 L HA -0.164 4.177 4.340 0.002 0.000 0.208 85 L C 2.280 179.146 176.870 -0.007 0.000 1.077 85 L CA 1.050 55.893 54.840 0.005 0.000 0.747 85 L CB -0.568 41.504 42.059 0.022 0.000 0.896 85 L HN 0.055 nan 8.230 nan 0.000 0.432 86 V N -0.257 119.630 119.914 -0.046 0.000 2.295 86 V HA -0.279 3.842 4.120 0.002 0.000 0.246 86 V C 2.487 178.537 176.094 -0.074 0.000 1.049 86 V CA 1.817 64.066 62.300 -0.085 0.000 1.024 86 V CB -0.435 31.230 31.823 -0.262 0.000 0.648 86 V HN 0.445 nan 8.190 nan 0.000 0.447 87 E N -0.404 119.749 120.200 -0.078 0.000 2.153 87 E HA -0.180 4.171 4.350 0.002 0.000 0.194 87 E C 2.227 178.811 176.600 -0.026 0.000 0.988 87 E CA 1.116 57.483 56.400 -0.054 0.000 0.811 87 E CB -0.040 29.630 29.700 -0.050 0.000 0.746 87 E HN 0.517 nan 8.360 nan 0.000 0.466 88 L N -0.118 121.095 121.223 -0.016 0.000 2.068 88 L HA -0.084 4.257 4.340 0.002 0.000 0.204 88 L C 2.529 179.400 176.870 0.003 0.000 1.076 88 L CA 0.895 55.733 54.840 -0.004 0.000 0.753 88 L CB -0.288 41.771 42.059 0.001 0.000 0.910 88 L HN 0.098 nan 8.230 nan 0.000 0.439 89 A N -0.085 122.742 122.820 0.011 0.000 1.933 89 A HA -0.231 4.090 4.320 0.002 0.000 0.218 89 A C 2.310 179.907 177.584 0.020 0.000 1.175 89 A CA 1.509 53.561 52.037 0.025 0.000 0.628 89 A CB -0.488 18.541 19.000 0.048 0.000 0.814 89 A HN 0.270 nan 8.150 nan 0.000 0.444 90 R N -0.629 119.877 120.500 0.011 0.000 2.159 90 R HA -0.062 4.279 4.340 0.002 0.000 0.237 90 R C 1.865 178.169 176.300 0.008 0.000 1.131 90 R CA 1.164 57.271 56.100 0.011 0.000 0.982 90 R CB -0.289 30.010 30.300 -0.001 0.000 0.868 90 R HN 0.484 nan 8.270 nan 0.000 0.453 91 A N -0.903 121.919 122.820 0.003 0.000 2.307 91 A HA 0.291 4.612 4.320 0.002 0.000 0.218 91 A C 1.266 178.851 177.584 0.002 0.000 1.228 91 A CA 0.575 52.613 52.037 0.002 0.000 0.857 91 A CB -0.020 18.979 19.000 -0.002 0.000 0.897 91 A HN 0.417 nan 8.150 nan 0.000 0.495 92 G N -0.459 108.344 108.800 0.005 0.000 2.176 92 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 92 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 92 G C 0.006 174.903 174.900 -0.005 0.000 0.979 92 G CA 0.054 45.156 45.100 0.003 0.000 0.641 92 G HN 0.470 nan 8.290 nan 0.000 0.530 93 N N 0.881 119.578 118.700 -0.005 0.000 2.483 93 N HA 0.190 4.931 4.740 0.002 0.000 0.264 93 N C 0.663 176.162 175.510 -0.019 0.000 1.197 93 N CA 0.098 53.141 53.050 -0.013 0.000 0.927 93 N CB 0.328 38.810 38.487 -0.008 0.000 1.065 93 N HN 0.397 nan 8.380 nan 0.000 0.461 94 R N 1.510 121.984 120.500 -0.043 0.000 2.345 94 R HA 0.148 4.489 4.340 0.002 0.000 0.331 94 R C -0.237 176.025 176.300 -0.065 0.000 1.067 94 R CA -0.257 55.795 56.100 -0.078 0.000 0.962 94 R CB 0.149 30.371 30.300 -0.130 0.000 0.987 94 R HN 0.243 nan 8.270 nan 0.000 0.451 95 V N 3.999 123.895 119.914 -0.030 0.000 2.567 95 V HA 0.306 4.427 4.120 0.002 0.000 0.289 95 V C 0.158 176.270 176.094 0.031 0.000 1.049 95 V CA -0.813 61.494 62.300 0.012 0.000 0.969 95 V CB 1.609 33.461 31.823 0.048 0.000 0.995 95 V HN 0.511 nan 8.190 nan 0.000 0.471 96 L N 4.149 125.400 121.223 0.047 0.000 2.372 96 L HA 0.572 4.913 4.340 0.002 0.000 0.274 96 L C -0.457 176.469 176.870 0.094 0.000 0.988 96 L CA -0.566 54.324 54.840 0.083 0.000 0.833 96 L CB 1.726 43.819 42.059 0.056 0.000 1.236 96 L HN 0.786 nan 8.230 nan 0.000 0.410 97 R N 4.885 125.453 120.500 0.114 0.000 2.215 97 R HA 0.370 4.711 4.340 0.002 0.000 0.337 97 R C -1.114 175.243 176.300 0.096 0.000 1.010 97 R CA -0.209 55.947 56.100 0.094 0.000 0.871 97 R CB 0.492 30.843 30.300 0.085 0.000 1.134 97 R HN 0.540 nan 8.270 nan 0.000 0.477 98 L N 5.168 126.453 121.223 0.104 0.000 2.360 98 L HA 0.429 4.770 4.340 0.002 0.000 0.265 98 L C -0.807 176.125 176.870 0.103 0.000 1.066 98 L CA -0.548 54.356 54.840 0.106 0.000 0.929 98 L CB 0.396 42.530 42.059 0.126 0.000 1.306 98 L HN 0.591 nan 8.230 nan 0.000 0.434 99 K N 1.658 122.104 120.400 0.077 0.000 2.174 99 K HA 0.453 4.774 4.320 0.002 0.000 0.275 99 K C 0.609 177.252 176.600 0.072 0.000 1.015 99 K CA -0.181 56.151 56.287 0.076 0.000 0.933 99 K CB 1.227 33.764 32.500 0.060 0.000 1.025 99 K HN 0.601 nan 8.250 nan 0.000 0.463 100 G N 1.090 109.940 108.800 0.083 0.000 2.559 100 G HA2 0.346 4.307 3.960 0.002 0.000 0.235 100 G HA3 0.346 4.307 3.960 0.002 0.000 0.235 100 G C 0.636 175.589 174.900 0.087 0.000 1.266 100 G CA 0.088 45.236 45.100 0.079 0.000 0.847 100 G HN 0.748 nan 8.290 nan 0.000 0.583 101 G N 0.808 109.658 108.800 0.083 0.000 2.596 101 G HA2 -0.298 3.663 3.960 0.002 0.000 0.295 101 G HA3 -0.298 3.663 3.960 0.002 0.000 0.295 101 G C 0.190 175.136 174.900 0.076 0.000 1.240 101 G CA 0.594 45.755 45.100 0.103 0.000 0.985 101 G HN 0.974 nan 8.290 nan 0.000 0.555 102 D N 1.577 122.028 120.400 0.084 0.000 2.168 102 D HA 0.419 5.060 4.640 0.002 0.000 0.246 102 D C -0.881 175.424 176.300 0.009 0.000 1.050 102 D CA -1.353 52.664 54.000 0.027 0.000 0.857 102 D CB 1.986 42.808 40.800 0.036 0.000 1.169 102 D HN 0.084 nan 8.370 nan 0.000 0.453 103 P HA -0.058 nan 4.420 nan 0.000 0.222 103 P C 1.117 178.455 177.300 0.064 0.000 1.147 103 P CA 0.835 63.887 63.100 -0.080 0.000 0.790 103 P CB 0.039 31.589 31.700 -0.251 0.000 0.780 104 F N -0.905 119.021 119.950 -0.040 0.000 2.727 104 F HA 0.107 4.635 4.527 0.002 0.000 0.302 104 F C 0.779 176.468 175.800 -0.186 0.000 1.097 104 F CA -0.358 57.587 58.000 -0.091 0.000 1.330 104 F CB 0.757 39.703 39.000 -0.089 0.000 1.084 104 F HN -0.383 nan 8.300 nan 0.000 0.578 105 V N 1.488 121.399 119.914 -0.005 0.000 2.184 105 V HA 0.126 4.247 4.120 0.002 0.000 0.262 105 V C -0.336 175.646 176.094 -0.187 0.000 1.209 105 V CA -0.283 61.870 62.300 -0.245 0.000 1.070 105 V CB -1.179 30.568 31.823 -0.127 0.000 1.244 105 V HN 0.457 nan 8.190 nan 0.000 0.477 106 F N 1.721 121.622 119.950 -0.082 0.000 2.893 106 F HA -0.203 4.325 4.527 0.002 0.000 0.287 106 F C 1.607 177.395 175.800 -0.021 0.000 0.766 106 F CA 0.431 58.373 58.000 -0.096 0.000 1.362 106 F CB -1.290 37.571 39.000 -0.232 0.000 1.518 106 F HN 0.517 nan 8.300 nan 0.000 0.417 107 G N -0.504 108.388 108.800 0.153 0.000 3.651 107 G HA2 0.388 4.349 3.960 0.002 0.000 0.279 107 G HA3 0.388 4.349 3.960 0.002 0.000 0.279 107 G C 0.698 175.672 174.900 0.123 0.000 1.024 107 G CA 0.167 45.347 45.100 0.133 0.000 0.813 107 G HN 0.290 nan 8.290 nan 0.000 0.518 108 R N -1.090 119.486 120.500 0.127 0.000 3.863 108 R HA -0.203 4.138 4.340 0.002 0.000 0.313 108 R C 1.869 178.240 176.300 0.119 0.000 1.202 108 R CA 0.647 56.811 56.100 0.106 0.000 0.852 108 R CB -1.462 28.891 30.300 0.088 0.000 1.292 108 R HN 0.430 nan 8.270 nan 0.000 0.519 109 G N -1.208 107.707 108.800 0.192 0.000 2.394 109 G HA2 -0.099 3.862 3.960 0.002 0.000 0.215 109 G HA3 -0.099 3.862 3.960 0.002 0.000 0.215 109 G C 1.357 176.464 174.900 0.344 0.000 1.165 109 G CA 0.681 45.935 45.100 0.257 0.000 0.784 109 G HN 0.438 nan 8.290 nan 0.000 0.535 110 G N 0.051 109.041 108.800 0.317 0.000 2.464 110 G HA2 -0.021 3.940 3.960 0.002 0.000 0.217 110 G HA3 -0.021 3.940 3.960 0.002 0.000 0.217 110 G C 1.463 176.354 174.900 -0.015 0.000 1.138 110 G CA 0.842 45.988 45.100 0.077 0.000 0.793 110 G HN 0.483 nan 8.290 nan 0.000 0.539 111 E N 0.244 120.447 120.200 0.004 0.000 2.058 111 E HA -0.153 4.198 4.350 0.002 0.000 0.194 111 E C 2.335 178.927 176.600 -0.014 0.000 0.997 111 E CA 1.143 57.539 56.400 -0.007 0.000 0.801 111 E CB -0.014 29.697 29.700 0.019 0.000 0.746 111 E HN 0.548 nan 8.360 nan 0.000 0.450 112 E N -0.110 120.093 120.200 0.006 0.000 2.051 112 E HA -0.179 4.172 4.350 0.002 0.000 0.192 112 E C 1.982 178.521 176.600 -0.102 0.000 0.991 112 E CA 0.913 57.303 56.400 -0.016 0.000 0.799 112 E CB -0.122 29.587 29.700 0.015 0.000 0.748 112 E HN 0.256 nan 8.360 nan 0.000 0.449 113 A N 0.732 123.459 122.820 -0.155 0.000 2.032 113 A HA -0.196 4.125 4.320 0.002 0.000 0.221 113 A C 2.013 179.309 177.584 -0.479 0.000 1.165 113 A CA 1.071 52.811 52.037 -0.494 0.000 0.645 113 A CB -0.392 18.375 19.000 -0.389 0.000 0.807 113 A HN 0.150 nan 8.150 nan 0.000 0.453 114 L N -0.959 120.131 121.223 -0.222 0.000 2.156 114 L HA -0.049 4.292 4.340 0.002 0.000 0.208 114 L C 2.525 179.330 176.870 -0.108 0.000 1.095 114 L CA 2.239 56.991 54.840 -0.146 0.000 0.770 114 L CB -1.152 40.855 42.059 -0.086 0.000 0.914 114 L HN 0.342 nan 8.230 nan 0.000 0.439 115 T N -1.213 113.298 114.554 -0.072 0.000 3.014 115 T HA -0.005 4.346 4.350 0.002 0.000 0.263 115 T C 1.792 176.526 174.700 0.057 0.000 1.078 115 T CA 0.207 62.322 62.100 0.026 0.000 1.135 115 T CB 0.112 69.023 68.868 0.071 0.000 0.895 115 T HN -0.000 nan 8.240 nan 0.000 0.480 116 L N 0.967 122.147 121.223 -0.073 0.000 2.046 116 L HA -0.017 4.324 4.340 0.002 0.000 0.208 116 L C 2.480 179.326 176.870 -0.040 0.000 1.077 116 L CA 1.400 56.194 54.840 -0.078 0.000 0.747 116 L CB -0.961 40.944 42.059 -0.256 0.000 0.896 116 L HN 0.143 nan 8.230 nan 0.000 0.432 117 V N -1.169 118.666 119.914 -0.132 0.000 2.488 117 V HA -0.191 3.930 4.120 0.002 0.000 0.246 117 V C 2.434 178.515 176.094 -0.021 0.000 1.046 117 V CA 1.108 63.395 62.300 -0.022 0.000 1.053 117 V CB -0.396 31.413 31.823 -0.024 0.000 0.679 117 V HN 0.460 nan 8.190 nan 0.000 0.458 118 E N -0.560 119.596 120.200 -0.074 0.000 2.219 118 E HA -0.217 4.134 4.350 0.002 0.000 0.198 118 E C 1.049 177.478 176.600 -0.285 0.000 0.998 118 E CA 0.972 57.264 56.400 -0.179 0.000 0.818 118 E CB -0.003 29.557 29.700 -0.233 0.000 0.741 118 E HN 0.664 nan 8.360 nan 0.000 0.477 119 H N 0.521 119.590 119.070 -0.003 0.000 2.481 119 H HA 0.048 4.605 4.556 0.002 0.000 0.273 119 H C 0.118 175.461 175.328 0.024 0.000 1.145 119 H CA 0.035 56.088 56.048 0.009 0.000 0.964 119 H CB 0.371 30.136 29.762 0.005 0.000 1.722 119 H HN 0.209 nan 8.280 nan 0.000 0.573 120 Q N -0.440 119.414 119.800 0.089 0.000 2.244 120 Q HA -0.150 4.191 4.340 0.002 0.000 0.323 120 Q C -0.080 175.991 176.000 0.119 0.000 1.159 120 Q CA 0.401 56.260 55.803 0.092 0.000 0.997 120 Q CB -2.548 26.230 28.738 0.067 0.000 1.289 120 Q HN 0.163 nan 8.270 nan 0.000 0.495 121 V N 2.115 122.113 119.914 0.139 0.000 2.470 121 V HA 0.178 4.299 4.120 0.002 0.000 0.276 121 V C -1.657 174.572 176.094 0.225 0.000 1.040 121 V CA -1.210 61.181 62.300 0.151 0.000 1.008 121 V CB 0.784 32.685 31.823 0.131 0.000 0.990 121 V HN 0.233 nan 8.190 nan 0.000 0.477 122 P HA 0.310 nan 4.420 nan 0.000 0.271 122 P C -0.841 176.652 177.300 0.321 0.000 1.216 122 P CA 0.097 63.332 63.100 0.226 0.000 0.776 122 P CB 0.323 32.103 31.700 0.134 0.000 0.881 123 F N -0.083 119.898 119.950 0.052 0.000 2.626 123 F HA 0.784 5.312 4.527 0.002 0.000 0.311 123 F C -0.916 174.820 175.800 -0.107 0.000 1.088 123 F CA -1.424 56.594 58.000 0.031 0.000 0.949 123 F CB 1.997 41.018 39.000 0.035 0.000 1.322 123 F HN 0.152 nan 8.300 nan 0.000 0.461 124 R N 2.726 123.065 120.500 -0.270 0.000 2.686 124 R HA 0.637 4.978 4.340 0.002 0.000 0.283 124 R C -1.991 174.059 176.300 -0.417 0.000 0.978 124 R CA -0.804 54.901 56.100 -0.658 0.000 0.897 124 R CB 1.814 31.269 30.300 -1.409 0.000 1.192 124 R HN 0.763 nan 8.270 nan 0.000 0.457 125 I N 4.770 125.105 120.570 -0.391 0.000 2.321 125 I HA 0.270 4.441 4.170 0.002 0.000 0.291 125 I C -0.330 175.553 176.117 -0.390 0.000 0.998 125 I CA -0.759 60.338 61.300 -0.338 0.000 1.227 125 I CB 1.601 39.397 38.000 -0.341 0.000 1.368 125 I HN 0.360 nan 8.210 nan 0.000 0.466 126 V N 9.122 128.849 119.914 -0.313 0.000 2.294 126 V HA 0.292 4.413 4.120 0.002 0.000 0.272 126 V C -1.981 174.019 176.094 -0.157 0.000 1.027 126 V CA -1.516 60.656 62.300 -0.214 0.000 0.823 126 V CB 1.319 33.082 31.823 -0.100 0.000 1.030 126 V HN 0.580 nan 8.190 nan 0.000 0.457 127 P HA 0.393 nan 4.420 nan 0.000 0.272 127 P C 0.023 177.304 177.300 -0.031 0.000 1.223 127 P CA 0.266 63.303 63.100 -0.105 0.000 0.784 127 P CB 1.639 33.295 31.700 -0.072 0.000 0.923 128 G N 1.263 110.056 108.800 -0.011 0.000 2.725 128 G HA2 0.491 4.452 3.960 0.002 0.000 0.288 128 G HA3 0.491 4.452 3.960 0.002 0.000 0.288 128 G C -0.918 174.009 174.900 0.045 0.000 1.399 128 G CA -0.730 44.383 45.100 0.022 0.000 0.859 128 G HN 0.315 nan 8.290 nan 0.000 0.479 129 I N 1.475 122.076 120.570 0.053 0.000 2.587 129 I HA 0.139 4.310 4.170 0.002 0.000 0.284 129 I C 1.276 177.450 176.117 0.094 0.000 1.134 129 I CA 0.154 61.497 61.300 0.072 0.000 1.410 129 I CB 0.328 38.363 38.000 0.058 0.000 1.392 129 I HN 0.293 nan 8.210 nan 0.000 0.545 130 T N 5.074 119.716 114.554 0.146 0.000 2.910 130 T HA 0.408 4.759 4.350 0.002 0.000 0.293 130 T C 1.309 176.131 174.700 0.203 0.000 1.015 130 T CA 0.046 62.281 62.100 0.226 0.000 1.094 130 T CB 1.122 70.188 68.868 0.330 0.000 0.968 130 T HN 0.718 nan 8.240 nan 0.000 0.521 131 A N 3.509 126.448 122.820 0.198 0.000 1.933 131 A HA 0.103 4.424 4.320 0.002 0.000 0.218 131 A C 2.329 179.888 177.584 -0.042 0.000 1.175 131 A CA 1.865 53.925 52.037 0.039 0.000 0.628 131 A CB -1.183 17.805 19.000 -0.021 0.000 0.814 131 A HN 0.960 nan 8.150 nan 0.000 0.444 132 G N -0.986 107.796 108.800 -0.030 0.000 2.559 132 G HA2 0.034 3.995 3.960 0.002 0.000 0.216 132 G HA3 0.034 3.995 3.960 0.002 0.000 0.216 132 G C 1.293 176.212 174.900 0.031 0.000 1.126 132 G CA 1.101 46.112 45.100 -0.150 0.000 0.778 132 G HN 0.506 nan 8.290 nan 0.000 0.543 133 I N -0.786 119.910 120.570 0.211 0.000 3.570 133 I HA 0.200 4.371 4.170 0.002 0.000 0.270 133 I C 2.734 178.956 176.117 0.175 0.000 1.162 133 I CA 0.700 62.136 61.300 0.227 0.000 1.413 133 I CB 0.205 38.383 38.000 0.297 0.000 1.437 133 I HN 0.105 nan 8.210 nan 0.000 0.457 134 G N 0.352 109.250 108.800 0.164 0.000 2.459 134 G HA2 -0.036 3.925 3.960 0.002 0.000 0.213 134 G HA3 -0.036 3.925 3.960 0.002 0.000 0.213 134 G C 1.637 176.637 174.900 0.166 0.000 1.155 134 G CA 0.739 45.948 45.100 0.181 0.000 0.811 134 G HN 0.430 nan 8.290 nan 0.000 0.534 135 G N 1.325 110.158 108.800 0.056 0.000 2.446 135 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 135 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 135 G C 1.759 176.722 174.900 0.104 0.000 1.168 135 G CA 0.716 45.826 45.100 0.017 0.000 0.771 135 G HN 0.381 nan 8.290 nan 0.000 0.551 136 L N 0.614 121.883 121.223 0.077 0.000 2.127 136 L HA -0.109 4.232 4.340 0.002 0.000 0.211 136 L C 3.386 180.353 176.870 0.161 0.000 1.089 136 L CA 1.004 55.890 54.840 0.076 0.000 0.757 136 L CB -0.413 41.659 42.059 0.022 0.000 0.899 136 L HN 0.355 nan 8.230 nan 0.000 0.434 137 A N -0.948 122.022 122.820 0.250 0.000 1.930 137 A HA -0.217 4.104 4.320 0.002 0.000 0.217 137 A C 1.884 179.758 177.584 0.483 0.000 1.175 137 A CA 1.143 53.380 52.037 0.333 0.000 0.627 137 A CB -0.682 18.516 19.000 0.331 0.000 0.815 137 A HN 0.367 nan 8.150 nan 0.000 0.443 138 Y N -0.505 119.940 120.300 0.242 0.000 2.639 138 Y HA 0.128 4.679 4.550 0.002 0.000 0.297 138 Y C 2.336 178.174 175.900 -0.103 0.000 1.151 138 Y CA 0.331 58.500 58.100 0.114 0.000 1.335 138 Y CB -0.184 38.316 38.460 0.066 0.000 0.994 138 Y HN 0.340 nan 8.280 nan 0.000 0.548 139 A N -1.254 121.630 122.820 0.107 0.000 2.348 139 A HA 0.485 4.806 4.320 0.002 0.000 0.224 139 A C 1.865 179.456 177.584 0.013 0.000 1.227 139 A CA 0.528 52.572 52.037 0.010 0.000 0.885 139 A CB -0.574 18.441 19.000 0.026 0.000 0.933 139 A HN 0.439 nan 8.150 nan 0.000 0.506 140 G N -0.320 108.534 108.800 0.091 0.000 2.147 140 G HA2 -0.215 3.746 3.960 0.002 0.000 0.244 140 G HA3 -0.215 3.746 3.960 0.002 0.000 0.244 140 G C -0.063 174.891 174.900 0.089 0.000 1.005 140 G CA 0.405 45.585 45.100 0.133 0.000 0.713 140 G HN 0.522 nan 8.290 nan 0.000 0.515 141 I N 1.842 122.464 120.570 0.086 0.000 2.359 141 I HA 0.334 4.505 4.170 0.002 0.000 0.284 141 I C -2.143 174.016 176.117 0.070 0.000 1.018 141 I CA -2.493 58.837 61.300 0.051 0.000 1.173 141 I CB 2.052 40.065 38.000 0.021 0.000 1.326 141 I HN -0.123 nan 8.210 nan 0.000 0.462 142 P HA 0.083 nan 4.420 nan 0.000 0.287 142 P C 0.724 178.081 177.300 0.094 0.000 1.281 142 P CA -0.191 62.964 63.100 0.092 0.000 0.781 142 P CB 1.970 33.728 31.700 0.097 0.000 0.903 143 V N 2.574 122.556 119.914 0.113 0.000 3.026 143 V HA -0.082 4.039 4.120 0.002 0.000 0.265 143 V C 0.682 176.863 176.094 0.146 0.000 1.121 143 V CA 2.030 64.403 62.300 0.123 0.000 1.142 143 V CB -0.496 31.435 31.823 0.179 0.000 0.730 143 V HN 0.652 nan 8.190 nan 0.000 0.503 144 T N -0.746 113.899 114.554 0.152 0.000 2.956 144 T HA 0.448 4.799 4.350 0.002 0.000 0.312 144 T C -1.569 173.262 174.700 0.217 0.000 1.151 144 T CA -0.403 61.794 62.100 0.162 0.000 1.024 144 T CB 1.325 70.273 68.868 0.133 0.000 1.140 144 T HN 0.395 nan 8.240 nan 0.000 0.473 145 H N 2.639 121.759 119.070 0.083 0.000 3.137 145 H HA 0.259 4.816 4.556 0.001 0.000 0.336 145 H C 0.625 176.008 175.328 0.092 0.000 1.055 145 H CA -0.641 55.450 56.048 0.073 0.000 1.349 145 H CB 1.463 31.260 29.762 0.059 0.000 1.939 145 H HN 0.446 nan 8.280 nan 0.000 0.487 146 R N 2.322 122.581 120.500 -0.402 0.000 2.162 146 R HA -0.229 4.112 4.340 0.002 0.000 0.245 146 R C 1.116 177.400 176.300 -0.027 0.000 1.129 146 R CA 2.669 58.663 56.100 -0.177 0.000 0.940 146 R CB -0.173 29.987 30.300 -0.234 0.000 0.875 146 R HN 0.694 nan 8.270 nan 0.000 0.437 147 E N -1.237 118.924 120.200 -0.064 0.000 2.489 147 E HA 0.038 4.389 4.350 0.002 0.000 0.193 147 E C 1.511 178.156 176.600 0.074 0.000 1.057 147 E CA 0.368 56.791 56.400 0.039 0.000 0.866 147 E CB 0.401 30.142 29.700 0.068 0.000 0.916 147 E HN 0.119 nan 8.360 nan 0.000 0.500 148 V N 0.605 120.598 119.914 0.132 0.000 2.521 148 V HA 0.079 4.200 4.120 0.002 0.000 0.239 148 V C 0.504 176.637 176.094 0.065 0.000 1.053 148 V CA 1.058 63.426 62.300 0.114 0.000 1.073 148 V CB -0.384 31.538 31.823 0.164 0.000 0.746 148 V HN 0.379 nan 8.190 nan 0.000 0.476 149 N N -1.941 116.822 118.700 0.106 0.000 2.331 149 N HA 0.347 5.088 4.740 0.002 0.000 0.280 149 N C -0.523 175.138 175.510 0.252 0.000 1.155 149 N CA -0.645 52.471 53.050 0.110 0.000 0.822 149 N CB 1.575 40.131 38.487 0.116 0.000 1.619 149 N HN -0.013 nan 8.380 nan 0.000 0.476 150 H N -0.260 118.834 119.070 0.040 0.000 2.755 150 H HA 0.549 5.106 4.556 0.002 0.000 0.273 150 H C -0.558 174.793 175.328 0.038 0.000 1.055 150 H CA 0.044 56.110 56.048 0.031 0.000 1.191 150 H CB 0.784 30.558 29.762 0.020 0.000 1.536 150 H HN 0.722 nan 8.280 nan 0.000 0.529 151 A N 0.403 123.323 122.820 0.167 0.000 2.475 151 A HA 0.700 5.021 4.320 0.002 0.000 0.301 151 A C -1.245 176.418 177.584 0.132 0.000 1.059 151 A CA -0.590 51.521 52.037 0.122 0.000 0.710 151 A CB 1.618 20.677 19.000 0.099 0.000 1.288 151 A HN -0.023 nan 8.150 nan 0.000 0.408 152 V N 0.253 120.259 119.914 0.153 0.000 2.760 152 V HA 0.701 4.822 4.120 0.002 0.000 0.309 152 V C -0.292 175.966 176.094 0.272 0.000 1.077 152 V CA -0.562 61.867 62.300 0.216 0.000 0.910 152 V CB 1.847 33.862 31.823 0.319 0.000 1.008 152 V HN 0.861 nan 8.190 nan 0.000 0.424 153 T N 4.420 119.138 114.554 0.272 0.000 2.786 153 T HA 0.653 5.004 4.350 0.002 0.000 0.283 153 T C -0.604 174.355 174.700 0.433 0.000 0.992 153 T CA -0.051 62.227 62.100 0.296 0.000 0.954 153 T CB 0.543 69.499 68.868 0.147 0.000 0.934 153 T HN 0.393 nan 8.240 nan 0.000 0.440 154 F N 4.314 124.347 119.950 0.138 0.000 2.385 154 F HA 0.714 5.242 4.527 0.002 0.000 0.336 154 F C 0.410 176.385 175.800 0.292 0.000 1.100 154 F CA -1.091 57.067 58.000 0.263 0.000 1.116 154 F CB 1.125 40.277 39.000 0.254 0.000 1.166 154 F HN 0.245 nan 8.300 nan 0.000 0.511 155 L N 0.423 121.941 121.223 0.491 0.000 2.671 155 L HA 0.691 5.032 4.340 0.002 0.000 0.259 155 L C -1.362 175.460 176.870 -0.081 0.000 1.021 155 L CA -0.751 54.240 54.840 0.251 0.000 0.871 155 L CB 2.205 44.285 42.059 0.035 0.000 1.472 155 L HN 0.595 nan 8.230 nan 0.000 0.410 156 T N -1.553 112.720 114.554 -0.469 0.000 2.925 156 T HA 0.544 4.895 4.350 0.002 0.000 0.285 156 T C 0.768 175.419 174.700 -0.082 0.000 1.021 156 T CA -0.020 61.796 62.100 -0.473 0.000 1.042 156 T CB 1.701 70.122 68.868 -0.744 0.000 1.037 156 T HN 0.878 nan 8.240 nan 0.000 0.481 157 G N -0.649 108.172 108.800 0.034 0.000 3.042 157 G HA2 0.051 4.012 3.960 0.002 0.000 0.212 157 G HA3 0.051 4.012 3.960 0.002 0.000 0.212 157 G C 0.468 175.514 174.900 0.244 0.000 1.166 157 G CA -0.241 44.969 45.100 0.183 0.000 0.767 157 G HN 0.793 nan 8.290 nan 0.000 0.546 158 H N 2.091 121.191 119.070 0.051 0.000 3.092 158 H HA 0.115 4.672 4.556 0.002 0.000 0.332 158 H C 0.783 176.137 175.328 0.043 0.000 1.029 158 H CA 0.388 56.475 56.048 0.066 0.000 1.376 158 H CB -0.055 29.713 29.762 0.010 0.000 1.329 158 H HN 0.516 nan 8.280 nan 0.000 0.598 168 I N 2.264 122.768 120.570 -0.110 0.000 2.683 168 I HA -0.029 4.142 4.170 0.002 0.000 0.286 168 I C 0.104 176.058 176.117 -0.272 0.000 1.175 168 I CA 0.343 61.455 61.300 -0.314 0.000 1.429 168 I CB 0.548 38.121 38.000 -0.712 0.000 1.371 168 I HN 0.171 nan 8.210 nan 0.000 0.569 169 N N 5.333 123.895 118.700 -0.230 0.000 2.448 169 N HA 0.076 4.817 4.740 0.002 0.000 0.250 169 N C 0.397 175.833 175.510 -0.122 0.000 1.136 169 N CA -0.171 52.810 53.050 -0.115 0.000 0.953 169 N CB 0.364 38.817 38.487 -0.057 0.000 1.251 169 N HN 0.478 nan 8.380 nan 0.000 0.502 170 W N 1.361 122.672 121.300 0.018 0.000 2.476 170 W HA -0.040 4.621 4.660 0.001 0.000 0.281 170 W C 2.251 178.782 176.519 0.020 0.000 1.230 170 W CA -0.034 57.323 57.345 0.019 0.000 1.287 170 W CB 0.159 29.627 29.460 0.013 0.000 1.108 170 W HN 0.579 nan 8.180 nan 0.000 0.567 171 Q N 0.431 120.365 119.800 0.224 0.000 2.079 171 Q HA -0.040 4.301 4.340 0.002 0.000 0.200 171 Q C 2.302 178.362 176.000 0.100 0.000 0.974 171 Q CA 2.245 58.133 55.803 0.141 0.000 0.840 171 Q CB -0.995 27.802 28.738 0.099 0.000 0.898 171 Q HN 0.171 nan 8.270 nan 0.000 0.430 172 G N 0.641 109.482 108.800 0.068 0.000 2.446 172 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 172 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 172 G C 1.489 176.413 174.900 0.040 0.000 1.168 172 G CA 0.987 46.110 45.100 0.037 0.000 0.771 172 G HN 0.408 nan 8.290 nan 0.000 0.551 173 I N 1.462 122.051 120.570 0.031 0.000 2.091 173 I HA -0.259 3.912 4.170 0.002 0.000 0.239 173 I C 3.345 179.523 176.117 0.102 0.000 1.061 173 I CA 1.302 62.628 61.300 0.043 0.000 1.317 173 I CB -0.280 37.702 38.000 -0.030 0.000 1.031 173 I HN 0.254 nan 8.210 nan 0.000 0.401 174 A N -0.543 122.370 122.820 0.154 0.000 1.917 174 A HA -0.290 4.031 4.320 0.002 0.000 0.219 174 A C 2.435 180.071 177.584 0.087 0.000 1.182 174 A CA 2.557 54.676 52.037 0.136 0.000 0.633 174 A CB -0.799 18.286 19.000 0.141 0.000 0.819 174 A HN 0.478 nan 8.150 nan 0.000 0.448 175 S N -1.760 113.984 115.700 0.073 0.000 2.524 175 S HA 0.241 4.712 4.470 0.002 0.000 0.216 175 S C 1.608 176.234 174.600 0.044 0.000 0.987 175 S CA 1.098 59.329 58.200 0.052 0.000 0.909 175 S CB -0.120 63.108 63.200 0.047 0.000 0.781 175 S HN 0.640 nan 8.310 nan 0.000 0.521 176 G N 0.287 109.116 108.800 0.048 0.000 2.743 176 G HA2 0.275 4.236 3.960 0.002 0.000 0.206 176 G HA3 0.275 4.236 3.960 0.002 0.000 0.206 176 G C 0.011 174.942 174.900 0.050 0.000 1.115 176 G CA 0.202 45.328 45.100 0.043 0.000 0.782 176 G HN 0.544 nan 8.290 nan 0.000 0.524 177 S N 2.425 118.161 115.700 0.060 0.000 2.733 177 S HA 0.566 5.037 4.470 0.002 0.000 0.307 177 S C -3.035 171.607 174.600 0.069 0.000 1.127 177 S CA -1.337 56.906 58.200 0.071 0.000 1.097 177 S CB 2.578 65.829 63.200 0.086 0.000 1.003 177 S HN 0.078 nan 8.310 nan 0.000 0.477 178 P HA 0.288 nan 4.420 nan 0.000 0.272 178 P C -0.304 177.035 177.300 0.066 0.000 1.230 178 P CA -0.058 63.075 63.100 0.054 0.000 0.788 178 P CB 0.376 32.101 31.700 0.043 0.000 0.949 179 V N 0.745 120.691 119.914 0.054 0.000 3.865 179 V HA -0.230 3.891 4.120 0.002 0.000 0.463 179 V C -0.031 176.098 176.094 0.057 0.000 0.682 179 V CA 0.683 63.014 62.300 0.050 0.000 1.913 179 V CB -2.143 29.722 31.823 0.069 0.000 2.326 179 V HN 0.391 nan 8.190 nan 0.000 0.496 180 I N 4.683 125.273 120.570 0.032 0.000 2.406 180 I HA 0.655 4.826 4.170 0.002 0.000 0.290 180 I C -0.063 176.033 176.117 -0.035 0.000 0.999 180 I CA -0.921 60.404 61.300 0.042 0.000 1.124 180 I CB 2.057 40.109 38.000 0.087 0.000 1.289 180 I HN 0.338 nan 8.210 nan 0.000 0.441 181 V N 7.309 127.168 119.914 -0.093 0.000 2.384 181 V HA 0.479 4.600 4.120 0.002 0.000 0.287 181 V C -0.022 176.012 176.094 -0.099 0.000 1.020 181 V CA -0.390 61.762 62.300 -0.246 0.000 0.850 181 V CB 1.520 32.947 31.823 -0.660 0.000 0.987 181 V HN 0.633 nan 8.190 nan 0.000 0.436 182 M N 5.634 125.173 119.600 -0.101 0.000 2.093 182 M HA 0.514 4.995 4.480 0.002 0.000 0.297 182 M C -1.486 174.811 176.300 -0.005 0.000 0.938 182 M CA -0.493 54.830 55.300 0.039 0.000 0.920 182 M CB 1.766 34.400 32.600 0.056 0.000 1.517 182 M HN 0.457 nan 8.290 nan 0.000 0.427 183 Y N 2.272 122.550 120.300 -0.036 0.000 2.307 183 Y HA 0.374 4.925 4.550 0.002 0.000 0.324 183 Y C 1.072 176.929 175.900 -0.072 0.000 1.238 183 Y CA -0.398 57.679 58.100 -0.039 0.000 1.280 183 Y CB 0.838 39.285 38.460 -0.023 0.000 1.248 183 Y HN 0.719 nan 8.280 nan 0.000 0.508 184 M N 0.721 120.382 119.600 0.102 0.000 2.169 184 M HA -0.297 4.184 4.480 0.002 0.000 0.196 184 M C 0.182 176.533 176.300 0.086 0.000 0.355 184 M CA 0.999 56.331 55.300 0.053 0.000 0.396 184 M CB -1.255 31.329 32.600 -0.026 0.000 1.125 184 M HN 0.708 nan 8.290 nan 0.000 0.939 185 A N -0.979 121.900 122.820 0.099 0.000 2.538 185 A HA 0.335 4.656 4.320 0.002 0.000 0.269 185 A C 1.617 179.287 177.584 0.144 0.000 1.231 185 A CA -0.316 51.804 52.037 0.137 0.000 0.948 185 A CB 0.186 19.261 19.000 0.126 0.000 1.110 185 A HN 0.559 nan 8.150 nan 0.000 0.529 186 M N -0.262 119.410 119.600 0.120 0.000 2.200 186 M HA -0.023 4.458 4.480 0.002 0.000 0.265 186 M C 1.362 177.686 176.300 0.040 0.000 1.066 186 M CA 1.170 56.538 55.300 0.113 0.000 1.127 186 M CB -0.462 32.187 32.600 0.082 0.000 1.379 186 M HN 0.190 nan 8.290 nan 0.000 0.420 187 K N -0.737 119.654 120.400 -0.015 0.000 2.366 187 K HA -0.022 4.299 4.320 0.002 0.000 0.198 187 K C 1.017 177.440 176.600 -0.295 0.000 1.044 187 K CA 0.917 57.106 56.287 -0.163 0.000 0.973 187 K CB -0.083 32.282 32.500 -0.225 0.000 0.767 187 K HN 0.449 nan 8.250 nan 0.000 0.475 188 H N -0.734 118.367 119.070 0.052 0.000 2.662 188 H HA 0.145 4.702 4.556 0.002 0.000 0.268 188 H C 1.193 176.526 175.328 0.008 0.000 1.152 188 H CA -0.358 55.707 56.048 0.029 0.000 1.072 188 H CB 0.371 30.160 29.762 0.046 0.000 1.660 188 H HN -0.035 nan 8.280 nan 0.000 0.584 189 I N 1.338 121.974 120.570 0.110 0.000 2.800 189 I HA -0.114 4.057 4.170 0.002 0.000 0.266 189 I C 2.138 178.279 176.117 0.041 0.000 1.249 189 I CA 0.828 62.184 61.300 0.094 0.000 1.458 189 I CB -0.356 37.747 38.000 0.171 0.000 1.093 189 I HN 0.249 nan 8.210 nan 0.000 0.466 190 G N -0.140 108.675 108.800 0.026 0.000 2.505 190 G HA2 -0.193 3.768 3.960 0.002 0.000 0.214 190 G HA3 -0.193 3.768 3.960 0.002 0.000 0.214 190 G C 1.713 176.586 174.900 -0.046 0.000 1.237 190 G CA 0.653 45.751 45.100 -0.003 0.000 0.802 190 G HN 0.509 nan 8.290 nan 0.000 0.549 191 A N 0.302 123.089 122.820 -0.056 0.000 2.019 191 A HA 0.078 4.399 4.320 0.002 0.000 0.219 191 A C 2.406 179.820 177.584 -0.285 0.000 1.164 191 A CA 1.186 53.142 52.037 -0.135 0.000 0.644 191 A CB -0.354 18.579 19.000 -0.112 0.000 0.805 191 A HN 0.407 nan 8.150 nan 0.000 0.449 192 I N 0.271 120.671 120.570 -0.283 0.000 2.127 192 I HA -0.279 3.892 4.170 0.002 0.000 0.241 192 I C 2.941 178.818 176.117 -0.400 0.000 1.075 192 I CA 2.012 63.001 61.300 -0.518 0.000 1.334 192 I CB -0.628 37.207 38.000 -0.275 0.000 1.040 192 I HN 0.540 nan 8.210 nan 0.000 0.405 193 T N -0.594 113.851 114.554 -0.181 0.000 2.777 193 T HA -0.108 4.243 4.350 0.002 0.000 0.266 193 T C 2.018 176.652 174.700 -0.111 0.000 1.040 193 T CA 0.977 63.014 62.100 -0.105 0.000 1.141 193 T CB -0.684 68.168 68.868 -0.027 0.000 0.868 193 T HN 0.353 nan 8.240 nan 0.000 0.444 194 A N 2.296 125.046 122.820 -0.117 0.000 1.883 194 A HA -0.167 4.154 4.320 0.002 0.000 0.217 194 A C 2.306 179.816 177.584 -0.122 0.000 1.186 194 A CA 2.089 54.069 52.037 -0.097 0.000 0.624 194 A CB -1.375 17.574 19.000 -0.085 0.000 0.822 194 A HN 0.598 nan 8.150 nan 0.000 0.444 195 N N -0.349 118.221 118.700 -0.216 0.000 2.069 195 N HA -0.131 4.610 4.740 0.002 0.000 0.191 195 N C 1.619 177.053 175.510 -0.128 0.000 1.031 195 N CA 1.701 54.609 53.050 -0.237 0.000 0.852 195 N CB -0.317 37.854 38.487 -0.527 0.000 1.018 195 N HN 0.493 nan 8.380 nan 0.000 0.423 196 L N 0.104 121.247 121.223 -0.134 0.000 2.017 196 L HA -0.168 4.173 4.340 0.002 0.000 0.208 196 L C 2.072 178.942 176.870 -0.001 0.000 1.073 196 L CA 0.975 55.809 54.840 -0.009 0.000 0.745 196 L CB -0.489 41.576 42.059 0.010 0.000 0.894 196 L HN 0.252 nan 8.230 nan 0.000 0.432 197 I N 0.046 120.601 120.570 -0.024 0.000 2.163 197 I HA -0.300 3.871 4.170 0.002 0.000 0.243 197 I C 2.752 178.866 176.117 -0.005 0.000 1.085 197 I CA 1.375 62.668 61.300 -0.011 0.000 1.347 197 I CB -0.483 37.507 38.000 -0.017 0.000 1.044 197 I HN 0.202 nan 8.210 nan 0.000 0.408 198 A N 0.566 123.377 122.820 -0.016 0.000 2.015 198 A HA -0.056 4.265 4.320 0.002 0.000 0.219 198 A C 2.322 179.913 177.584 0.011 0.000 1.163 198 A CA 1.595 53.628 52.037 -0.007 0.000 0.646 198 A CB -1.161 17.828 19.000 -0.018 0.000 0.806 198 A HN 0.489 nan 8.150 nan 0.000 0.448 199 G N -2.039 106.774 108.800 0.023 0.000 2.650 199 G HA2 0.338 4.299 3.960 0.002 0.000 0.214 199 G HA3 0.338 4.299 3.960 0.002 0.000 0.214 199 G C 1.026 175.951 174.900 0.041 0.000 1.136 199 G CA 0.720 45.848 45.100 0.046 0.000 0.789 199 G HN 1.582 nan 8.290 nan 0.000 0.536 200 G N -1.003 107.815 108.800 0.030 0.000 2.318 200 G HA2 -0.172 3.789 3.960 0.002 0.000 0.172 200 G HA3 -0.172 3.789 3.960 0.002 0.000 0.172 200 G C 0.410 175.325 174.900 0.025 0.000 1.002 200 G CA -0.652 44.464 45.100 0.026 0.000 0.697 200 G HN 0.289 nan 8.290 nan 0.000 0.483 201 R N 1.709 122.226 120.500 0.029 0.000 2.489 201 R HA 0.389 4.730 4.340 0.002 0.000 0.287 201 R C 0.883 177.194 176.300 0.018 0.000 1.053 201 R CA 0.348 56.464 56.100 0.027 0.000 1.036 201 R CB 1.005 31.326 30.300 0.034 0.000 0.966 201 R HN 0.414 nan 8.270 nan 0.000 0.432 202 S N 5.431 121.141 115.700 0.017 0.000 2.593 202 S HA 0.037 4.508 4.470 0.002 0.000 0.300 202 S C -1.842 172.764 174.600 0.011 0.000 1.267 202 S CA -0.972 57.235 58.200 0.013 0.000 1.065 202 S CB 0.211 63.418 63.200 0.013 0.000 0.807 202 S HN 0.338 nan 8.310 nan 0.000 0.499 203 P HA 0.150 nan 4.420 nan 0.000 0.269 203 P C -0.049 177.257 177.300 0.010 0.000 1.209 203 P CA 0.609 63.713 63.100 0.007 0.000 0.776 203 P CB 0.054 31.757 31.700 0.005 0.000 0.876 204 D N -1.349 119.058 120.400 0.013 0.000 2.772 204 D HA -0.240 4.401 4.640 0.002 0.000 0.233 204 D C -0.330 175.978 176.300 0.014 0.000 1.143 204 D CA 1.131 55.140 54.000 0.015 0.000 0.700 204 D CB -2.113 38.694 40.800 0.012 0.000 1.076 204 D HN 0.624 nan 8.370 nan 0.000 0.430 205 E N 0.072 120.281 120.200 0.014 0.000 2.283 205 E HA 0.448 4.799 4.350 0.002 0.000 0.278 205 E C -2.330 174.277 176.600 0.012 0.000 1.027 205 E CA -2.403 54.005 56.400 0.013 0.000 0.843 205 E CB 0.966 30.674 29.700 0.013 0.000 1.062 205 E HN 0.019 nan 8.360 nan 0.000 0.401 206 P HA -0.039 nan 4.420 nan 0.000 0.265 206 P C -1.164 176.130 177.300 -0.009 0.000 1.193 206 P CA 0.029 63.134 63.100 0.007 0.000 0.765 206 P CB 0.732 32.435 31.700 0.004 0.000 0.823 207 V N 2.003 121.912 119.914 -0.009 0.000 3.007 207 V HA 0.838 4.959 4.120 0.002 0.000 0.311 207 V C -0.413 175.649 176.094 -0.054 0.000 1.120 207 V CA -0.850 61.407 62.300 -0.071 0.000 0.980 207 V CB 2.265 34.041 31.823 -0.078 0.000 1.033 207 V HN 0.626 nan 8.190 nan 0.000 0.429 208 A N 2.428 125.150 122.820 -0.163 0.000 2.408 208 A HA 0.865 5.186 4.320 0.002 0.000 0.295 208 A C -1.394 176.072 177.584 -0.197 0.000 1.040 208 A CA -0.371 51.629 52.037 -0.062 0.000 0.707 208 A CB 0.999 19.982 19.000 -0.028 0.000 1.235 208 A HN 0.608 nan 8.150 nan 0.000 0.418 209 F N 1.915 121.848 119.950 -0.029 0.000 2.405 209 F HA 0.481 5.009 4.527 0.001 0.000 0.355 209 F C 0.225 176.003 175.800 -0.038 0.000 1.121 209 F CA -0.620 57.358 58.000 -0.036 0.000 1.112 209 F CB 2.001 40.983 39.000 -0.030 0.000 1.126 209 F HN 0.239 nan 8.300 nan 0.000 0.481 210 V N 3.588 123.545 119.914 0.072 0.000 2.275 210 V HA 0.205 4.326 4.120 0.002 0.000 0.272 210 V C -0.267 175.843 176.094 0.027 0.000 1.028 210 V CA -0.840 61.480 62.300 0.034 0.000 0.810 210 V CB 0.406 32.224 31.823 -0.007 0.000 1.043 210 V HN 0.849 nan 8.190 nan 0.000 0.453 211 C N 4.599 123.924 119.300 0.041 0.000 2.463 211 C HA 0.339 4.800 4.460 0.002 0.000 0.380 211 C C 1.260 176.254 174.990 0.007 0.000 1.264 211 C CA -0.751 58.282 59.018 0.026 0.000 2.161 211 C CB -0.118 27.638 27.740 0.027 0.000 2.515 211 C HN 0.954 nan 8.230 nan 0.000 0.565 212 N N 0.894 119.594 118.700 0.001 0.000 2.705 212 N HA -0.191 4.550 4.740 0.002 0.000 0.255 212 N C 0.068 175.568 175.510 -0.018 0.000 1.008 212 N CA 1.006 54.052 53.050 -0.007 0.000 0.742 212 N CB -0.668 37.818 38.487 -0.003 0.000 0.906 212 N HN 0.961 nan 8.380 nan 0.000 0.541 213 A N 0.023 122.827 122.820 -0.027 0.000 2.531 213 A HA 0.468 4.789 4.320 0.002 0.000 0.236 213 A C 1.501 179.023 177.584 -0.105 0.000 1.062 213 A CA 0.794 52.808 52.037 -0.039 0.000 0.760 213 A CB 0.134 19.110 19.000 -0.041 0.000 0.995 213 A HN 1.530 nan 8.150 nan 0.000 0.501 214 A N 0.983 123.723 122.820 -0.133 0.000 2.887 214 A HA -0.072 4.249 4.320 0.002 0.000 0.257 214 A C 0.816 178.334 177.584 -0.111 0.000 1.372 214 A CA 1.804 53.626 52.037 -0.358 0.000 0.879 214 A CB -2.530 15.975 19.000 -0.825 0.000 1.082 214 A HN 2.723 nan 8.150 nan 0.000 0.703 215 T N -4.541 109.998 114.554 -0.025 0.000 2.887 215 T HA 0.695 5.046 4.350 0.002 0.000 0.288 215 T C -1.314 173.395 174.700 0.014 0.000 1.021 215 T CA -1.368 60.730 62.100 -0.003 0.000 1.000 215 T CB 2.210 71.069 68.868 -0.014 0.000 1.034 215 T HN -0.036 nan 8.240 nan 0.000 0.467 216 P HA -0.173 nan 4.420 nan 0.000 0.218 216 P C 0.658 177.957 177.300 -0.003 0.000 1.147 216 P CA 1.312 64.416 63.100 0.007 0.000 0.827 216 P CB 0.000 31.705 31.700 0.008 0.000 0.778 217 Q N -1.216 118.583 119.800 -0.003 0.000 2.222 217 Q HA 0.113 4.454 4.340 0.002 0.000 0.206 217 Q C 0.780 176.776 176.000 -0.007 0.000 0.877 217 Q CA -0.111 55.688 55.803 -0.006 0.000 0.958 217 Q CB -0.045 28.691 28.738 -0.003 0.000 1.075 217 Q HN 0.385 nan 8.270 nan 0.000 0.483 218 Q N 0.966 120.761 119.800 -0.008 0.000 2.330 218 Q HA 0.368 4.709 4.340 0.002 0.000 0.279 218 Q C -1.022 174.970 176.000 -0.013 0.000 1.024 218 Q CA -0.076 55.722 55.803 -0.008 0.000 0.900 218 Q CB 0.573 29.308 28.738 -0.005 0.000 1.221 218 Q HN 0.320 nan 8.270 nan 0.000 0.396 219 A N 3.716 126.533 122.820 -0.006 0.000 2.414 219 A HA 0.675 4.996 4.320 0.002 0.000 0.306 219 A C -1.393 176.196 177.584 0.008 0.000 1.054 219 A CA -0.628 51.405 52.037 -0.006 0.000 0.724 219 A CB 1.804 20.800 19.000 -0.007 0.000 1.267 219 A HN 0.522 nan 8.150 nan 0.000 0.418 220 V N 1.776 121.695 119.914 0.008 0.000 2.769 220 V HA 0.729 4.850 4.120 0.002 0.000 0.312 220 V C -0.781 175.338 176.094 0.041 0.000 1.061 220 V CA -0.572 61.746 62.300 0.031 0.000 0.931 220 V CB 1.619 33.450 31.823 0.014 0.000 1.010 220 V HN 0.970 nan 8.190 nan 0.000 0.433 221 L N 2.987 124.265 121.223 0.092 0.000 2.410 221 L HA 0.675 5.016 4.340 0.002 0.000 0.270 221 L C -0.619 176.345 176.870 0.158 0.000 0.983 221 L CA 0.040 54.935 54.840 0.092 0.000 0.822 221 L CB 2.122 44.205 42.059 0.039 0.000 1.285 221 L HN 0.736 nan 8.230 nan 0.000 0.409 222 E N 3.878 124.137 120.200 0.098 0.000 2.151 222 E HA 0.589 4.940 4.350 0.002 0.000 0.275 222 E C -0.824 175.836 176.600 0.100 0.000 0.936 222 E CA -0.593 55.865 56.400 0.097 0.000 0.777 222 E CB 1.790 31.519 29.700 0.048 0.000 1.108 222 E HN 0.744 nan 8.360 nan 0.000 0.401 223 T N 0.731 115.367 114.554 0.136 0.000 2.529 223 T HA 0.517 4.868 4.350 0.002 0.000 0.224 223 T C -0.250 174.503 174.700 0.088 0.000 0.791 223 T CA -0.608 61.568 62.100 0.128 0.000 1.241 223 T CB 1.410 70.413 68.868 0.226 0.000 1.554 223 T HN 0.639 nan 8.240 nan 0.000 0.491 224 T N -0.286 114.322 114.554 0.090 0.000 2.868 224 T HA 0.483 4.834 4.350 0.002 0.000 0.306 224 T C 0.053 174.791 174.700 0.063 0.000 1.224 224 T CA -0.886 61.248 62.100 0.058 0.000 1.012 224 T CB 0.677 69.567 68.868 0.036 0.000 1.221 224 T HN 0.363 nan 8.240 nan 0.000 0.499 225 L N 0.182 121.427 121.223 0.038 0.000 2.650 225 L HA 0.550 4.891 4.340 0.002 0.000 0.235 225 L C 2.154 179.038 176.870 0.023 0.000 1.149 225 L CA 0.695 55.554 54.840 0.033 0.000 0.887 225 L CB -1.091 40.974 42.059 0.010 0.000 1.021 225 L HN 0.818 nan 8.230 nan 0.000 0.441 226 A N -0.086 122.748 122.820 0.023 0.000 2.169 226 A HA 0.216 4.537 4.320 0.002 0.000 0.210 226 A C 2.309 179.904 177.584 0.019 0.000 1.168 226 A CA 0.160 52.205 52.037 0.014 0.000 0.813 226 A CB -0.004 19.002 19.000 0.009 0.000 0.861 226 A HN 0.382 nan 8.150 nan 0.000 0.481 227 R N -1.222 119.298 120.500 0.033 0.000 2.404 227 R HA 0.317 4.658 4.340 0.002 0.000 0.237 227 R C 1.998 178.326 176.300 0.046 0.000 0.907 227 R CA 0.642 56.760 56.100 0.029 0.000 1.063 227 R CB 0.162 30.477 30.300 0.026 0.000 1.134 227 R HN 0.391 nan 8.270 nan 0.000 0.529 228 A N 1.405 124.284 122.820 0.099 0.000 1.883 228 A HA -0.199 4.122 4.320 0.002 0.000 0.217 228 A C 1.955 179.586 177.584 0.078 0.000 1.186 228 A CA 1.345 53.504 52.037 0.203 0.000 0.624 228 A CB -0.250 18.951 19.000 0.336 0.000 0.822 228 A HN 0.165 nan 8.150 nan 0.000 0.444 229 E N -0.012 120.220 120.200 0.054 0.000 2.058 229 E HA -0.177 4.174 4.350 0.002 0.000 0.194 229 E C 2.348 178.924 176.600 -0.040 0.000 0.997 229 E CA 1.293 57.694 56.400 0.002 0.000 0.801 229 E CB -0.385 29.318 29.700 0.005 0.000 0.746 229 E HN 0.498 nan 8.360 nan 0.000 0.450 230 A N 2.122 124.925 122.820 -0.029 0.000 1.841 230 A HA -0.181 4.140 4.320 0.002 0.000 0.216 230 A C 1.609 179.153 177.584 -0.065 0.000 1.199 230 A CA 2.069 54.083 52.037 -0.039 0.000 0.621 230 A CB -0.590 18.397 19.000 -0.022 0.000 0.835 230 A HN 0.417 nan 8.150 nan 0.000 0.445 231 D N -0.523 119.832 120.400 -0.075 0.000 2.460 231 D HA 0.120 4.761 4.640 0.002 0.000 0.229 231 D C 0.985 177.172 176.300 -0.189 0.000 1.170 231 D CA 0.341 54.281 54.000 -0.100 0.000 0.827 231 D CB 0.494 41.257 40.800 -0.063 0.000 0.973 231 D HN 0.205 nan 8.370 nan 0.000 0.496 232 V N 0.331 120.085 119.914 -0.267 0.000 3.125 232 V HA 0.091 4.212 4.120 0.002 0.000 0.249 232 V C 2.332 178.280 176.094 -0.244 0.000 1.113 232 V CA 1.220 63.270 62.300 -0.417 0.000 1.106 232 V CB 0.454 31.844 31.823 -0.721 0.000 0.768 232 V HN 0.315 nan 8.190 nan 0.000 0.468 233 A N -0.019 122.702 122.820 -0.165 0.000 1.897 233 A HA 0.094 4.415 4.320 0.002 0.000 0.215 233 A C 2.288 179.819 177.584 -0.090 0.000 1.181 233 A CA 1.681 53.652 52.037 -0.109 0.000 0.620 233 A CB -0.685 18.266 19.000 -0.081 0.000 0.821 233 A HN 0.682 nan 8.150 nan 0.000 0.443 234 A N -0.381 122.387 122.820 -0.087 0.000 2.014 234 A HA 0.328 4.649 4.320 0.002 0.000 0.218 234 A C 2.279 179.819 177.584 -0.073 0.000 1.163 234 A CA 1.497 53.493 52.037 -0.069 0.000 0.652 234 A CB -0.635 18.331 19.000 -0.058 0.000 0.808 234 A HN 0.938 nan 8.150 nan 0.000 0.449 235 A N -1.590 121.170 122.820 -0.100 0.000 2.119 235 A HA 0.359 4.680 4.320 0.002 0.000 0.216 235 A C 2.044 179.578 177.584 -0.084 0.000 1.152 235 A CA 1.371 53.349 52.037 -0.097 0.000 0.708 235 A CB -0.916 18.002 19.000 -0.136 0.000 0.805 235 A HN 1.779 nan 8.150 nan 0.000 0.460 236 G N -1.825 106.923 108.800 -0.086 0.000 2.189 236 G HA2 -0.229 3.732 3.960 0.002 0.000 0.267 236 G HA3 -0.229 3.732 3.960 0.002 0.000 0.267 236 G C 0.095 174.954 174.900 -0.069 0.000 0.975 236 G CA 0.410 45.470 45.100 -0.067 0.000 0.644 236 G HN 0.399 nan 8.290 nan 0.000 0.537 237 L N 0.758 121.924 121.223 -0.095 0.000 2.499 237 L HA 0.417 4.758 4.340 0.002 0.000 0.281 237 L C 0.813 177.645 176.870 -0.064 0.000 1.234 237 L CA 0.616 55.406 54.840 -0.084 0.000 0.839 237 L CB 0.461 42.443 42.059 -0.128 0.000 1.104 237 L HN 0.319 nan 8.230 nan 0.000 0.500 238 E N 2.159 122.340 120.200 -0.031 0.000 2.416 238 E HA 0.480 4.831 4.350 0.002 0.000 0.273 238 E C -2.437 174.169 176.600 0.009 0.000 0.935 238 E CA -1.847 54.545 56.400 -0.013 0.000 0.784 238 E CB 1.339 31.033 29.700 -0.010 0.000 1.301 238 E HN 0.295 nan 8.360 nan 0.000 0.454 239 P HA 0.131 nan 4.420 nan 0.000 0.270 239 P C -2.361 174.953 177.300 0.024 0.000 1.223 239 P CA -0.856 62.260 63.100 0.026 0.000 0.785 239 P CB -0.397 31.319 31.700 0.026 0.000 0.923 240 P HA 0.327 nan 4.420 nan 0.000 0.276 240 P C -1.369 175.944 177.300 0.021 0.000 1.230 240 P CA -0.106 63.011 63.100 0.029 0.000 0.776 240 P CB 0.640 32.360 31.700 0.032 0.000 0.888 241 A N 4.373 127.205 122.820 0.021 0.000 2.381 241 A HA 0.547 4.868 4.320 0.002 0.000 0.299 241 A C -0.627 176.929 177.584 -0.048 0.000 1.049 241 A CA -0.674 51.375 52.037 0.021 0.000 0.715 241 A CB 0.980 20.038 19.000 0.098 0.000 1.222 241 A HN 0.379 nan 8.150 nan 0.000 0.428 242 I N 2.943 123.447 120.570 -0.110 0.000 2.342 242 I HA 0.313 4.484 4.170 0.002 0.000 0.291 242 I C -0.158 175.839 176.117 -0.200 0.000 1.010 242 I CA -0.380 60.782 61.300 -0.230 0.000 1.308 242 I CB 1.267 39.089 38.000 -0.297 0.000 1.400 242 I HN 0.331 nan 8.210 nan 0.000 0.488 243 V N 7.468 127.226 119.914 -0.260 0.000 2.370 243 V HA 0.412 4.533 4.120 0.002 0.000 0.283 243 V C -0.034 175.873 176.094 -0.312 0.000 1.023 243 V CA -0.789 61.268 62.300 -0.406 0.000 0.857 243 V CB 2.223 33.776 31.823 -0.450 0.000 0.985 243 V HN 0.491 nan 8.190 nan 0.000 0.443 244 V N 6.569 126.301 119.914 -0.302 0.000 2.495 244 V HA 0.661 4.782 4.120 0.002 0.000 0.298 244 V C -0.613 175.382 176.094 -0.166 0.000 1.031 244 V CA -0.240 61.941 62.300 -0.198 0.000 0.871 244 V CB 2.113 33.846 31.823 -0.150 0.000 0.988 244 V HN 0.643 nan 8.190 nan 0.000 0.432 245 V N 6.809 126.661 119.914 -0.102 0.000 2.409 245 V HA 1.021 5.142 4.120 0.002 0.000 0.291 245 V C 0.508 176.590 176.094 -0.020 0.000 1.020 245 V CA 0.560 62.824 62.300 -0.060 0.000 0.848 245 V CB 0.824 32.629 31.823 -0.029 0.000 0.990 245 V HN 1.429 nan 8.190 nan 0.000 0.430 246 G N 3.663 112.455 108.800 -0.013 0.000 2.361 246 G HA2 0.145 4.106 3.960 0.002 0.000 0.305 246 G HA3 0.145 4.106 3.960 0.002 0.000 0.305 246 G C -0.082 174.822 174.900 0.007 0.000 1.367 246 G CA -0.555 44.549 45.100 0.008 0.000 0.951 246 G HN 0.380 nan 8.290 nan 0.000 0.615 247 E N -0.261 119.949 120.200 0.017 0.000 2.219 247 E HA -0.174 4.177 4.350 0.002 0.000 0.198 247 E C 2.876 179.479 176.600 0.005 0.000 0.998 247 E CA 1.675 58.084 56.400 0.015 0.000 0.818 247 E CB -0.483 29.233 29.700 0.026 0.000 0.741 247 E HN 1.109 nan 8.360 nan 0.000 0.477 248 V N -1.571 118.349 119.914 0.010 0.000 2.828 248 V HA -0.198 3.923 4.120 0.002 0.000 0.260 248 V C 2.244 178.324 176.094 -0.022 0.000 1.101 248 V CA 1.253 63.548 62.300 -0.009 0.000 1.123 248 V CB -1.020 30.814 31.823 0.020 0.000 0.704 248 V HN 0.008 nan 8.190 nan 0.000 0.493 249 V N 0.939 120.844 119.914 -0.016 0.000 2.392 249 V HA -0.235 3.886 4.120 0.002 0.000 0.249 249 V C 2.907 178.992 176.094 -0.015 0.000 1.059 249 V CA 2.535 64.826 62.300 -0.016 0.000 1.051 249 V CB -0.919 30.894 31.823 -0.015 0.000 0.658 249 V HN 0.552 nan 8.190 nan 0.000 0.455 250 R N -0.350 120.140 120.500 -0.017 0.000 2.293 250 R HA -0.032 4.309 4.340 0.002 0.000 0.219 250 R C 1.927 178.208 176.300 -0.032 0.000 1.091 250 R CA 0.861 56.950 56.100 -0.019 0.000 1.004 250 R CB -0.316 29.975 30.300 -0.015 0.000 0.865 250 R HN 0.449 nan 8.270 nan 0.000 0.469 251 L N 0.102 121.295 121.223 -0.049 0.000 2.492 251 L HA 0.027 4.368 4.340 0.002 0.000 0.223 251 L C 2.533 179.387 176.870 -0.026 0.000 1.132 251 L CA 0.349 55.149 54.840 -0.066 0.000 0.850 251 L CB -0.196 41.786 42.059 -0.129 0.000 0.966 251 L HN 0.113 nan 8.230 nan 0.000 0.454 252 R N 1.203 121.696 120.500 -0.012 0.000 2.092 252 R HA -0.138 4.203 4.340 0.002 0.000 0.231 252 R C 2.221 178.521 176.300 0.000 0.000 1.119 252 R CA 1.434 57.535 56.100 0.001 0.000 0.970 252 R CB -0.240 30.059 30.300 -0.001 0.000 0.864 252 R HN 0.244 nan 8.270 nan 0.000 0.440 253 A N 0.087 122.905 122.820 -0.004 0.000 2.125 253 A HA -0.003 4.318 4.320 0.002 0.000 0.219 253 A C 2.096 179.682 177.584 0.003 0.000 1.156 253 A CA 1.533 53.569 52.037 -0.002 0.000 0.671 253 A CB -0.429 18.569 19.000 -0.003 0.000 0.794 253 A HN 0.582 nan 8.150 nan 0.000 0.459 254 A N -1.563 121.258 122.820 0.002 0.000 2.108 254 A HA 0.512 4.833 4.320 0.002 0.000 0.206 254 A C 1.305 178.906 177.584 0.028 0.000 1.212 254 A CA 0.455 52.497 52.037 0.008 0.000 0.843 254 A CB 0.196 19.191 19.000 -0.009 0.000 0.902 254 A HN 0.374 nan 8.150 nan 0.000 0.477 255 L N -0.084 121.163 121.223 0.041 0.000 3.267 255 L HA 0.218 4.559 4.340 0.002 0.000 0.289 255 L C -0.502 176.456 176.870 0.147 0.000 1.260 255 L CA -0.236 54.659 54.840 0.091 0.000 1.034 255 L CB 0.605 42.712 42.059 0.081 0.000 1.413 255 L HN 0.121 nan 8.230 nan 0.000 0.594 256 D N 1.425 121.868 120.400 0.072 0.000 2.435 256 D HA -0.022 4.619 4.640 0.002 0.000 0.230 256 D C 1.136 177.439 176.300 0.006 0.000 1.215 256 D CA -0.268 53.731 54.000 -0.001 0.000 0.947 256 D CB 0.405 41.179 40.800 -0.043 0.000 1.048 256 D HN 0.309 nan 8.370 nan 0.000 0.512 257 W N 3.492 124.761 121.300 -0.052 0.000 2.640 257 W HA 0.075 4.736 4.660 0.001 0.000 0.268 257 W C 0.914 177.393 176.519 -0.067 0.000 1.263 257 W CA -0.130 57.177 57.345 -0.063 0.000 1.344 257 W CB -0.671 28.739 29.460 -0.083 0.000 1.093 257 W HN 0.232 nan 8.180 nan 0.000 0.603 258 I N 1.893 121.954 120.570 -0.848 0.000 2.676 258 I HA -0.061 4.110 4.170 0.002 0.000 0.259 258 I C 2.664 178.614 176.117 -0.278 0.000 1.194 258 I CA 1.624 62.536 61.300 -0.645 0.000 1.473 258 I CB -0.619 36.899 38.000 -0.804 0.000 1.096 258 I HN 0.051 nan 8.210 nan 0.000 0.443 259 G N 0.394 109.072 108.800 -0.204 0.000 2.441 259 G HA2 0.168 4.129 3.960 0.002 0.000 0.212 259 G HA3 0.168 4.129 3.960 0.002 0.000 0.212 259 G C 0.962 175.835 174.900 -0.045 0.000 1.164 259 G CA 0.446 45.484 45.100 -0.103 0.000 0.811 259 G HN 0.395 nan 8.290 nan 0.000 0.535 260 A N 0.063 122.875 122.820 -0.013 0.000 2.387 260 A HA 0.452 4.773 4.320 0.002 0.000 0.251 260 A C 1.621 179.220 177.584 0.025 0.000 1.113 260 A CA 0.643 52.696 52.037 0.027 0.000 0.794 260 A CB -0.049 18.997 19.000 0.075 0.000 1.069 260 A HN 1.412 nan 8.150 nan 0.000 0.506 261 L N -3.455 117.792 121.223 0.040 0.000 5.337 261 L HA -0.314 4.027 4.340 0.002 0.000 0.446 261 L C 0.590 177.465 176.870 0.008 0.000 1.007 261 L CA 2.687 57.547 54.840 0.033 0.000 1.109 261 L CB -2.070 40.025 42.059 0.061 0.000 1.666 261 L HN 0.705 nan 8.230 nan 0.000 0.714 262 D N -0.673 119.722 120.400 -0.009 0.000 2.566 262 D HA 0.352 4.993 4.640 0.002 0.000 0.253 262 D C 1.675 177.969 176.300 -0.009 0.000 0.992 262 D CA 1.441 55.433 54.000 -0.015 0.000 0.940 262 D CB 0.818 41.599 40.800 -0.031 0.000 1.095 262 D HN 0.535 nan 8.370 nan 0.000 0.480 263 G N -0.019 108.775 108.800 -0.010 0.000 3.302 263 G HA2 0.050 4.011 3.960 0.002 0.000 0.137 263 G HA3 0.050 4.011 3.960 0.002 0.000 0.137 263 G C 0.216 175.115 174.900 -0.002 0.000 1.353 263 G CA -0.379 44.718 45.100 -0.005 0.000 0.965 263 G HN 0.131 nan 8.290 nan 0.000 0.564 264 R N 1.419 121.915 120.500 -0.006 0.000 2.651 264 R HA 0.194 4.535 4.340 0.002 0.000 0.269 264 R C 1.713 178.014 176.300 0.002 0.000 0.979 264 R CA 1.345 57.442 56.100 -0.005 0.000 1.096 264 R CB 0.255 30.547 30.300 -0.014 0.000 0.927 264 R HN 0.495 nan 8.270 nan 0.000 0.430 265 K N 1.798 122.200 120.400 0.004 0.000 2.362 265 K HA 0.009 4.330 4.320 0.002 0.000 0.224 265 K C 1.720 178.328 176.600 0.013 0.000 0.771 265 K CA 3.079 59.370 56.287 0.007 0.000 0.967 265 K CB -1.535 30.968 32.500 0.004 0.000 0.515 265 K HN 0.872 nan 8.250 nan 0.000 0.869 266 L N -4.232 116.999 121.223 0.014 0.000 1.916 266 L HA 0.682 5.023 4.340 0.002 0.000 0.108 266 L C 1.015 177.894 176.870 0.016 0.000 1.626 266 L CA 0.813 55.662 54.840 0.014 0.000 1.002 266 L CB -0.752 41.313 42.059 0.010 0.000 1.875 266 L HN 2.588 nan 8.230 nan 0.000 0.433 267 A N -1.382 121.445 122.820 0.012 0.000 2.365 267 A HA 0.775 5.097 4.320 0.002 0.000 0.609 267 A C -0.567 177.022 177.584 0.009 0.000 0.312 267 A CA 0.240 52.283 52.037 0.010 0.000 0.264 267 A CB -1.309 17.698 19.000 0.013 0.000 3.458 267 A HN 2.901 nan 8.150 nan 0.000 0.500 268 A N 1.964 124.788 122.820 0.007 0.000 2.500 268 A HA 0.652 4.973 4.320 0.002 0.000 0.291 268 A C -0.749 176.839 177.584 0.007 0.000 1.048 268 A CA -0.327 51.715 52.037 0.008 0.000 0.791 268 A CB 0.753 19.758 19.000 0.008 0.000 1.309 268 A HN 0.888 nan 8.150 nan 0.000 0.397 269 D N 0.000 120.407 120.400 0.011 0.000 6.856 269 D HA 0.000 4.641 4.640 0.002 0.000 0.175 269 D CA 0.000 54.008 54.000 0.014 0.000 0.868 269 D CB 0.000 40.816 40.800 0.026 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683