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 1b78_1_A DATA FIRST_RESID 10 DATA SEQUENCE KIYFATGNPN KIKEANIILK DLKDVEIEQI KISYPEIQGT LEEVAEFGAK DATA SEQUENCE WVYNILKKPV IVEDSGFFVE ALNGFPGTYS KFVQETIGNE GILKLLEGKD DATA SEQUENCE NRNAYFKTVI GYCDENGVRL FKGIVKGRVS EEIRSKGYGF AYDSIFIPEE DATA SEQUENCE EERTFAEMTT EEKSQISHRK KAFEEFKKFL LDRI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.463 176.600 -0.228 0.000 0.988 10 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 10 K CB 0.000 32.374 32.500 -0.209 0.000 1.064 11 I N 4.835 125.273 120.570 -0.219 0.000 2.436 11 I HA 0.375 4.546 4.170 0.002 0.000 0.289 11 I C -0.788 175.232 176.117 -0.161 0.000 1.010 11 I CA -0.925 60.337 61.300 -0.064 0.000 1.098 11 I CB 1.134 39.269 38.000 0.225 0.000 1.266 11 I HN 0.492 nan 8.210 nan 0.000 0.434 12 Y N 5.232 125.646 120.300 0.190 0.000 2.335 12 Y HA 0.387 4.940 4.550 0.004 0.000 0.323 12 Y C -0.282 175.775 175.900 0.262 0.000 1.224 12 Y CA -0.380 57.842 58.100 0.204 0.000 1.241 12 Y CB 0.893 39.446 38.460 0.156 0.000 1.235 12 Y HN 0.338 nan 8.280 nan 0.000 0.492 13 F N 2.160 122.277 119.950 0.278 0.000 2.403 13 F HA 0.660 5.190 4.527 0.005 0.000 0.355 13 F C -0.330 175.593 175.800 0.205 0.000 1.119 13 F CA -2.120 56.010 58.000 0.217 0.000 1.007 13 F CB 0.501 39.624 39.000 0.204 0.000 1.194 13 F HN 0.553 nan 8.300 nan 0.000 0.443 14 A N 4.488 127.655 122.820 0.579 0.000 2.376 14 A HA 0.585 4.906 4.320 0.002 0.000 0.298 14 A C 0.144 177.961 177.584 0.388 0.000 1.271 14 A CA 0.325 52.602 52.037 0.399 0.000 0.926 14 A CB -0.021 19.184 19.000 0.342 0.000 1.141 14 A HN 0.821 nan 8.150 nan 0.000 0.539 15 T N 0.673 115.332 114.554 0.175 0.000 2.770 15 T HA 0.484 4.836 4.350 0.002 0.000 0.323 15 T C 0.630 175.327 174.700 -0.004 0.000 1.683 15 T CA 0.307 62.432 62.100 0.043 0.000 1.024 15 T CB 0.723 69.457 68.868 -0.224 0.000 1.557 15 T HN 0.981 nan 8.240 nan 0.000 0.494 16 G N 1.509 110.296 108.800 -0.020 0.000 3.126 16 G HA2 0.176 4.137 3.960 0.002 0.000 0.224 16 G HA3 0.176 4.137 3.960 0.002 0.000 0.224 16 G C 0.321 175.198 174.900 -0.038 0.000 1.142 16 G CA -0.139 44.950 45.100 -0.019 0.000 0.759 16 G HN 0.623 nan 8.290 nan 0.000 0.550 17 N N 0.938 119.595 118.700 -0.071 0.000 2.527 17 N HA 0.317 5.058 4.740 0.002 0.000 0.236 17 N C -1.726 173.729 175.510 -0.093 0.000 0.999 17 N CA -2.267 50.744 53.050 -0.066 0.000 0.935 17 N CB 2.238 40.694 38.487 -0.051 0.000 1.132 17 N HN -0.173 nan 8.380 nan 0.000 0.511 18 P HA -0.065 nan 4.420 nan 0.000 0.218 18 P C 0.548 177.818 177.300 -0.050 0.000 1.148 18 P CA 1.282 64.356 63.100 -0.044 0.000 0.822 18 P CB 0.278 31.969 31.700 -0.015 0.000 0.784 19 N N -0.538 118.140 118.700 -0.036 0.000 2.272 19 N HA -0.145 4.596 4.740 0.002 0.000 0.185 19 N C 1.596 177.074 175.510 -0.053 0.000 1.014 19 N CA 0.743 53.775 53.050 -0.031 0.000 0.870 19 N CB -0.207 38.281 38.487 0.001 0.000 0.975 19 N HN 0.227 nan 8.380 nan 0.000 0.433 20 K N 0.352 120.696 120.400 -0.092 0.000 2.097 20 K HA -0.066 4.255 4.320 0.002 0.000 0.205 20 K C 1.594 178.168 176.600 -0.043 0.000 1.050 20 K CA 0.851 57.075 56.287 -0.104 0.000 0.938 20 K CB 0.021 32.322 32.500 -0.331 0.000 0.718 20 K HN 0.128 nan 8.250 nan 0.000 0.442 21 I N 1.637 122.165 120.570 -0.069 0.000 2.353 21 I HA -0.224 3.947 4.170 0.002 0.000 0.248 21 I C 1.937 178.067 176.117 0.022 0.000 1.119 21 I CA 1.366 62.713 61.300 0.080 0.000 1.417 21 I CB -0.064 37.978 38.000 0.070 0.000 1.078 21 I HN 0.029 nan 8.210 nan 0.000 0.421 22 K N 0.189 120.575 120.400 -0.023 0.000 2.026 22 K HA -0.248 4.073 4.320 0.002 0.000 0.208 22 K C 2.079 178.627 176.600 -0.087 0.000 1.048 22 K CA 1.736 57.997 56.287 -0.043 0.000 0.929 22 K CB -0.352 32.123 32.500 -0.041 0.000 0.713 22 K HN 0.393 nan 8.250 nan 0.000 0.439 23 E N 1.193 121.322 120.200 -0.119 0.000 2.077 23 E HA -0.207 4.144 4.350 0.002 0.000 0.193 23 E C 2.035 178.436 176.600 -0.332 0.000 0.989 23 E CA 1.125 57.409 56.400 -0.193 0.000 0.800 23 E CB -0.070 29.517 29.700 -0.188 0.000 0.746 23 E HN 0.299 nan 8.360 nan 0.000 0.452 24 A N 1.051 123.622 122.820 -0.415 0.000 1.902 24 A HA -0.232 4.089 4.320 0.002 0.000 0.217 24 A C 1.906 179.351 177.584 -0.233 0.000 1.181 24 A CA 1.859 53.528 52.037 -0.614 0.000 0.623 24 A CB -0.888 17.938 19.000 -0.290 0.000 0.818 24 A HN 0.398 nan 8.150 nan 0.000 0.443 25 N N -0.363 118.276 118.700 -0.103 0.000 2.166 25 N HA -0.140 4.601 4.740 0.002 0.000 0.186 25 N C 1.698 177.165 175.510 -0.071 0.000 1.019 25 N CA 1.543 54.562 53.050 -0.053 0.000 0.856 25 N CB -0.376 38.098 38.487 -0.022 0.000 0.993 25 N HN 0.753 nan 8.380 nan 0.000 0.426 26 I N -1.365 119.150 120.570 -0.093 0.000 2.500 26 I HA -0.009 4.162 4.170 0.002 0.000 0.252 26 I C 1.606 177.675 176.117 -0.080 0.000 1.142 26 I CA 1.224 62.477 61.300 -0.079 0.000 1.451 26 I CB -0.124 37.830 38.000 -0.077 0.000 1.093 26 I HN 0.034 nan 8.210 nan 0.000 0.430 27 I N 0.293 120.797 120.570 -0.110 0.000 2.676 27 I HA -0.143 4.028 4.170 0.002 0.000 0.259 27 I C 1.419 177.510 176.117 -0.042 0.000 1.194 27 I CA 0.869 62.127 61.300 -0.070 0.000 1.473 27 I CB 0.069 38.024 38.000 -0.075 0.000 1.096 27 I HN 0.292 nan 8.210 nan 0.000 0.443 28 L N 0.419 121.609 121.223 -0.056 0.000 2.808 28 L HA 0.075 4.416 4.340 0.002 0.000 0.246 28 L C 2.167 179.001 176.870 -0.060 0.000 1.153 28 L CA 0.409 55.217 54.840 -0.054 0.000 0.956 28 L CB -0.324 41.709 42.059 -0.043 0.000 1.270 28 L HN 0.108 nan 8.230 nan 0.000 0.528 29 K N 0.171 120.539 120.400 -0.053 0.000 2.280 29 K HA -0.182 4.139 4.320 0.002 0.000 0.202 29 K C 0.760 177.331 176.600 -0.049 0.000 1.047 29 K CA 1.639 57.898 56.287 -0.047 0.000 0.942 29 K CB -0.323 32.152 32.500 -0.042 0.000 0.739 29 K HN 0.434 nan 8.250 nan 0.000 0.457 30 D N 1.864 122.233 120.400 -0.051 0.000 2.182 30 D HA -0.154 4.487 4.640 0.002 0.000 0.201 30 D C 0.929 177.192 176.300 -0.062 0.000 0.986 30 D CA 0.633 54.602 54.000 -0.052 0.000 0.847 30 D CB -0.359 40.410 40.800 -0.051 0.000 0.942 30 D HN 0.294 nan 8.370 nan 0.000 0.467 31 L N 1.306 122.484 121.223 -0.076 0.000 2.356 31 L HA 0.223 4.565 4.340 0.002 0.000 0.282 31 L C 1.231 178.057 176.870 -0.073 0.000 1.132 31 L CA -0.436 54.350 54.840 -0.089 0.000 0.923 31 L CB 0.438 42.422 42.059 -0.126 0.000 1.278 31 L HN -0.273 nan 8.230 nan 0.000 0.436 32 K N 1.000 121.364 120.400 -0.061 0.000 2.280 32 K HA -0.149 4.172 4.320 0.002 0.000 0.202 32 K C 1.133 177.704 176.600 -0.049 0.000 1.047 32 K CA 1.270 57.528 56.287 -0.049 0.000 0.942 32 K CB -0.033 32.442 32.500 -0.041 0.000 0.739 32 K HN 0.672 nan 8.250 nan 0.000 0.457 33 D N 0.266 120.630 120.400 -0.060 0.000 2.319 33 D HA -0.017 4.624 4.640 0.002 0.000 0.230 33 D C -0.179 176.083 176.300 -0.062 0.000 1.094 33 D CA 0.096 54.062 54.000 -0.057 0.000 0.856 33 D CB 0.151 40.912 40.800 -0.065 0.000 0.915 33 D HN -0.122 nan 8.370 nan 0.000 0.517 34 V N 0.065 119.939 119.914 -0.067 0.000 2.638 34 V HA 0.474 4.595 4.120 0.002 0.000 0.306 34 V C -0.813 175.254 176.094 -0.047 0.000 1.052 34 V CA -0.904 61.357 62.300 -0.066 0.000 0.885 34 V CB 2.134 33.895 31.823 -0.104 0.000 0.999 34 V HN -0.046 nan 8.190 nan 0.000 0.424 35 E N 2.896 123.073 120.200 -0.038 0.000 2.275 35 E HA 0.683 5.034 4.350 0.002 0.000 0.270 35 E C -1.691 174.895 176.600 -0.023 0.000 0.882 35 E CA -0.489 55.895 56.400 -0.027 0.000 0.758 35 E CB 1.875 31.556 29.700 -0.031 0.000 1.195 35 E HN 0.541 nan 8.360 nan 0.000 0.419 36 I N 3.012 123.598 120.570 0.026 0.000 2.385 36 I HA 0.340 4.511 4.170 0.002 0.000 0.294 36 I C -0.167 175.993 176.117 0.072 0.000 0.988 36 I CA -0.152 61.195 61.300 0.078 0.000 1.265 36 I CB 1.528 39.641 38.000 0.188 0.000 1.388 36 I HN 0.496 nan 8.210 nan 0.000 0.480 37 E N 4.963 125.202 120.200 0.065 0.000 2.293 37 E HA 0.273 4.625 4.350 0.002 0.000 0.270 37 E C -1.161 175.605 176.600 0.276 0.000 0.879 37 E CA -0.817 55.661 56.400 0.131 0.000 0.756 37 E CB 1.628 31.382 29.700 0.089 0.000 1.208 37 E HN 0.591 nan 8.360 nan 0.000 0.428 38 Q N 3.364 123.301 119.800 0.229 0.000 2.352 38 Q HA 0.289 4.630 4.340 0.002 0.000 0.260 38 Q C -1.142 175.007 176.000 0.249 0.000 0.976 38 Q CA -0.123 55.811 55.803 0.218 0.000 0.881 38 Q CB 0.714 29.515 28.738 0.106 0.000 1.235 38 Q HN 0.456 nan 8.270 nan 0.000 0.419 39 I N 3.227 123.941 120.570 0.240 0.000 2.478 39 I HA 0.229 4.401 4.170 0.002 0.000 0.287 39 I C -1.209 174.988 176.117 0.133 0.000 1.042 39 I CA -0.516 60.884 61.300 0.167 0.000 1.067 39 I CB 1.608 39.685 38.000 0.129 0.000 1.233 39 I HN 0.535 nan 8.210 nan 0.000 0.431 40 K N 7.583 128.036 120.400 0.089 0.000 2.449 40 K HA 0.412 4.733 4.320 0.002 0.000 0.237 40 K C -0.938 175.716 176.600 0.089 0.000 1.265 40 K CA 0.438 56.773 56.287 0.080 0.000 1.193 40 K CB -0.575 31.956 32.500 0.053 0.000 1.515 40 K HN 0.475 nan 8.250 nan 0.000 0.259 41 I N 1.385 122.035 120.570 0.134 0.000 2.382 41 I HA 0.123 4.294 4.170 0.002 0.000 0.286 41 I C 0.240 176.499 176.117 0.237 0.000 1.002 41 I CA -0.763 60.636 61.300 0.165 0.000 1.135 41 I CB 1.708 39.808 38.000 0.167 0.000 1.288 41 I HN 0.299 nan 8.210 nan 0.000 0.448 42 S N 7.051 122.862 115.700 0.184 0.000 2.617 42 S HA 0.585 5.056 4.470 0.002 0.000 0.269 42 S C -0.779 173.953 174.600 0.221 0.000 1.292 42 S CA -0.097 58.175 58.200 0.120 0.000 1.010 42 S CB 1.080 64.297 63.200 0.029 0.000 0.944 42 S HN 0.530 nan 8.310 nan 0.000 0.536 43 Y N -1.801 118.495 120.300 -0.007 0.000 2.581 43 Y HA 0.742 5.294 4.550 0.003 0.000 0.337 43 Y C -3.314 172.405 175.900 -0.302 0.000 1.108 43 Y CA -2.646 55.332 58.100 -0.202 0.000 1.033 43 Y CB -0.125 38.318 38.460 -0.029 0.000 1.318 43 Y HN 0.490 nan 8.280 nan 0.000 0.459 44 P HA 0.234 nan 4.420 nan 0.000 0.276 44 P C -1.205 176.043 177.300 -0.087 0.000 1.235 44 P CA -0.161 62.734 63.100 -0.341 0.000 0.772 44 P CB 0.896 32.301 31.700 -0.492 0.000 0.871 45 E N 2.582 122.691 120.200 -0.153 0.000 2.081 45 E HA 0.273 4.624 4.350 0.002 0.000 0.276 45 E C 0.323 176.858 176.600 -0.108 0.000 0.950 45 E CA -0.631 55.745 56.400 -0.040 0.000 0.776 45 E CB 0.703 30.362 29.700 -0.069 0.000 1.094 45 E HN 0.466 nan 8.360 nan 0.000 0.402 46 I N -0.621 119.859 120.570 -0.150 0.000 3.110 46 I HA 0.251 4.423 4.170 0.002 0.000 0.314 46 I C 0.080 176.160 176.117 -0.061 0.000 1.020 46 I CA -0.938 60.233 61.300 -0.216 0.000 1.169 46 I CB 0.647 38.383 38.000 -0.440 0.000 1.437 46 I HN 0.268 nan 8.210 nan 0.000 0.595 47 Q N 1.586 121.367 119.800 -0.032 0.000 2.279 47 Q HA 0.592 4.933 4.340 0.002 0.000 0.256 47 Q C -0.026 176.025 176.000 0.085 0.000 0.937 47 Q CA 0.112 55.989 55.803 0.125 0.000 0.933 47 Q CB 1.478 30.250 28.738 0.057 0.000 1.189 47 Q HN 1.001 nan 8.270 nan 0.000 0.417 48 G N 0.830 109.701 108.800 0.118 0.000 2.351 48 G HA2 0.026 3.988 3.960 0.002 0.000 0.279 48 G HA3 0.026 3.988 3.960 0.002 0.000 0.279 48 G C -0.661 174.250 174.900 0.017 0.000 1.297 48 G CA -0.370 44.767 45.100 0.062 0.000 0.886 48 G HN 0.587 nan 8.290 nan 0.000 0.493 49 T N -0.669 113.902 114.554 0.028 0.000 2.788 49 T HA 0.495 4.846 4.350 0.002 0.000 0.287 49 T C 1.821 176.538 174.700 0.029 0.000 1.007 49 T CA 0.001 62.123 62.100 0.036 0.000 1.005 49 T CB 0.908 69.802 68.868 0.042 0.000 1.012 49 T HN 0.579 nan 8.240 nan 0.000 0.530 50 L N 0.082 121.344 121.223 0.066 0.000 2.079 50 L HA -0.108 4.234 4.340 0.002 0.000 0.210 50 L C 2.931 179.830 176.870 0.047 0.000 1.081 50 L CA 1.566 56.448 54.840 0.071 0.000 0.752 50 L CB -0.695 41.446 42.059 0.136 0.000 0.896 50 L HN 0.745 nan 8.230 nan 0.000 0.433 51 E N 0.250 120.466 120.200 0.027 0.000 2.077 51 E HA -0.222 4.129 4.350 0.002 0.000 0.193 51 E C 2.095 178.705 176.600 0.017 0.000 0.989 51 E CA 1.285 57.684 56.400 -0.001 0.000 0.800 51 E CB -0.050 29.638 29.700 -0.021 0.000 0.746 51 E HN 0.472 nan 8.360 nan 0.000 0.452 52 E N -0.089 120.132 120.200 0.035 0.000 2.106 52 E HA -0.133 4.219 4.350 0.002 0.000 0.192 52 E C 2.112 178.774 176.600 0.103 0.000 0.984 52 E CA 1.119 57.558 56.400 0.065 0.000 0.806 52 E CB 0.039 29.768 29.700 0.049 0.000 0.750 52 E HN 0.083 nan 8.360 nan 0.000 0.458 53 V N 1.450 121.411 119.914 0.078 0.000 2.343 53 V HA -0.261 3.860 4.120 0.002 0.000 0.247 53 V C 2.317 178.504 176.094 0.156 0.000 1.051 53 V CA 1.896 64.264 62.300 0.113 0.000 1.036 53 V CB -0.679 31.195 31.823 0.085 0.000 0.654 53 V HN 0.311 nan 8.190 nan 0.000 0.451 54 A N -0.343 122.530 122.820 0.089 0.000 1.897 54 A HA -0.223 4.099 4.320 0.002 0.000 0.215 54 A C 2.318 179.903 177.584 0.002 0.000 1.181 54 A CA 1.739 53.796 52.037 0.033 0.000 0.620 54 A CB -0.450 18.543 19.000 -0.012 0.000 0.821 54 A HN 0.618 nan 8.150 nan 0.000 0.443 55 E N -1.316 118.898 120.200 0.023 0.000 2.072 55 E HA -0.198 4.153 4.350 0.002 0.000 0.191 55 E C 1.811 178.447 176.600 0.061 0.000 0.985 55 E CA 1.228 57.632 56.400 0.006 0.000 0.801 55 E CB -0.283 29.422 29.700 0.008 0.000 0.750 55 E HN 0.540 nan 8.360 nan 0.000 0.452 56 F N 0.999 120.959 119.950 0.015 0.000 2.134 56 F HA -0.047 4.480 4.527 0.001 0.000 0.299 56 F C 2.076 177.925 175.800 0.081 0.000 1.097 56 F CA 2.031 60.072 58.000 0.069 0.000 1.264 56 F CB -0.600 38.445 39.000 0.075 0.000 1.001 56 F HN 0.105 nan 8.300 nan 0.000 0.479 57 G N -0.513 108.427 108.800 0.234 0.000 2.418 57 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 57 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 57 G C 1.821 176.555 174.900 -0.277 0.000 1.158 57 G CA 0.770 45.810 45.100 -0.100 0.000 0.771 57 G HN 0.581 nan 8.290 nan 0.000 0.545 58 A N 0.515 123.217 122.820 -0.196 0.000 1.902 58 A HA -0.006 4.316 4.320 0.002 0.000 0.217 58 A C 2.254 179.795 177.584 -0.071 0.000 1.181 58 A CA 2.084 54.024 52.037 -0.162 0.000 0.623 58 A CB -0.391 18.514 19.000 -0.160 0.000 0.818 58 A HN 0.370 nan 8.150 nan 0.000 0.443 59 K N -1.391 118.968 120.400 -0.069 0.000 2.025 59 K HA -0.168 4.153 4.320 0.002 0.000 0.207 59 K C 1.984 178.585 176.600 0.001 0.000 1.049 59 K CA 1.308 57.567 56.287 -0.047 0.000 0.933 59 K CB -0.287 32.138 32.500 -0.125 0.000 0.714 59 K HN 0.754 nan 8.250 nan 0.000 0.438 60 W N 1.276 122.439 121.300 -0.228 0.000 2.317 60 W HA -0.251 4.409 4.660 0.001 0.000 0.318 60 W C 1.568 178.050 176.519 -0.061 0.000 1.227 60 W CA 1.517 58.767 57.345 -0.157 0.000 1.269 60 W CB -0.420 28.992 29.460 -0.081 0.000 1.155 60 W HN -0.116 nan 8.180 nan 0.000 0.484 61 V N 0.135 120.187 119.914 0.230 0.000 2.358 61 V HA -0.329 3.792 4.120 0.002 0.000 0.246 61 V C 2.004 178.112 176.094 0.023 0.000 1.047 61 V CA 2.199 64.585 62.300 0.143 0.000 1.035 61 V CB -1.459 30.424 31.823 0.100 0.000 0.658 61 V HN 0.213 nan 8.190 nan 0.000 0.452 62 Y N 1.608 121.867 120.300 -0.068 0.000 2.224 62 Y HA -0.238 4.315 4.550 0.004 0.000 0.289 62 Y C 2.594 178.430 175.900 -0.107 0.000 1.146 62 Y CA 2.061 60.107 58.100 -0.091 0.000 1.182 62 Y CB -0.425 37.964 38.460 -0.119 0.000 0.983 62 Y HN 0.321 nan 8.280 nan 0.000 0.524 63 N N 0.329 118.944 118.700 -0.141 0.000 2.272 63 N HA -0.204 4.537 4.740 0.002 0.000 0.185 63 N C 1.673 177.003 175.510 -0.300 0.000 1.014 63 N CA 1.736 54.647 53.050 -0.233 0.000 0.870 63 N CB -0.191 38.148 38.487 -0.247 0.000 0.975 63 N HN 0.524 nan 8.380 nan 0.000 0.433 64 I N -0.046 120.364 120.570 -0.268 0.000 2.429 64 I HA -0.153 4.018 4.170 0.002 0.000 0.247 64 I C 2.172 178.155 176.117 -0.222 0.000 1.099 64 I CA 0.296 61.467 61.300 -0.216 0.000 1.422 64 I CB -0.055 37.868 38.000 -0.129 0.000 1.112 64 I HN 0.096 nan 8.210 nan 0.000 0.430 65 L N 1.072 122.146 121.223 -0.247 0.000 2.127 65 L HA 0.017 4.359 4.340 0.002 0.000 0.203 65 L C 0.771 177.428 176.870 -0.354 0.000 1.080 65 L CA 1.444 56.128 54.840 -0.260 0.000 0.768 65 L CB -0.372 41.562 42.059 -0.209 0.000 0.924 65 L HN 0.140 nan 8.230 nan 0.000 0.444 66 K N -0.233 119.769 120.400 -0.664 0.000 3.125 66 K HA -0.211 4.110 4.320 0.002 0.000 0.268 66 K C -0.413 175.976 176.600 -0.352 0.000 1.078 66 K CA 0.648 56.431 56.287 -0.840 0.000 0.775 66 K CB -1.491 30.750 32.500 -0.431 0.000 1.253 66 K HN 0.323 nan 8.250 nan 0.000 0.486 67 K N -0.687 119.623 120.400 -0.150 0.000 2.551 67 K HA 0.339 4.660 4.320 0.002 0.000 0.269 67 K C -2.921 173.908 176.600 0.382 0.000 0.949 67 K CA -2.437 53.969 56.287 0.200 0.000 0.849 67 K CB 2.069 34.676 32.500 0.180 0.000 1.411 67 K HN -0.316 nan 8.250 nan 0.000 0.432 68 P HA -0.069 nan 4.420 nan 0.000 0.258 68 P C -1.231 176.200 177.300 0.219 0.000 1.172 68 P CA 0.017 63.245 63.100 0.214 0.000 0.762 68 P CB 0.522 32.395 31.700 0.287 0.000 0.764 69 V N 5.137 125.052 119.914 0.002 0.000 3.159 69 V HA 0.718 4.839 4.120 0.002 0.000 0.308 69 V C -0.829 175.213 176.094 -0.086 0.000 1.190 69 V CA -1.033 61.318 62.300 0.084 0.000 1.037 69 V CB 2.190 34.111 31.823 0.163 0.000 1.060 69 V HN 0.412 nan 8.190 nan 0.000 0.437 70 I N 1.985 122.536 120.570 -0.032 0.000 2.934 70 I HA 0.935 5.106 4.170 0.002 0.000 0.306 70 I C -1.397 174.618 176.117 -0.171 0.000 1.110 70 I CA -0.840 60.335 61.300 -0.208 0.000 1.019 70 I CB 2.220 39.948 38.000 -0.453 0.000 1.227 70 I HN 0.389 nan 8.210 nan 0.000 0.434 71 V N 2.055 121.849 119.914 -0.201 0.000 3.159 71 V HA 0.635 4.756 4.120 0.002 0.000 0.308 71 V C -0.993 175.115 176.094 0.023 0.000 1.190 71 V CA -0.377 61.929 62.300 0.010 0.000 1.037 71 V CB 2.296 33.987 31.823 -0.220 0.000 1.060 71 V HN 0.927 nan 8.190 nan 0.000 0.437 72 E N 1.755 122.121 120.200 0.276 0.000 2.366 72 E HA 0.526 4.877 4.350 0.002 0.000 0.278 72 E C -2.297 174.445 176.600 0.238 0.000 0.923 72 E CA -0.443 56.073 56.400 0.194 0.000 0.761 72 E CB 2.759 32.633 29.700 0.289 0.000 1.231 72 E HN 0.707 nan 8.360 nan 0.000 0.443 73 D N 0.746 121.248 120.400 0.169 0.000 2.964 73 D HA 0.490 5.131 4.640 0.002 0.000 0.234 73 D C -1.503 174.906 176.300 0.181 0.000 1.223 73 D CA -0.112 53.992 54.000 0.174 0.000 0.889 73 D CB 1.818 42.705 40.800 0.145 0.000 1.609 73 D HN 0.299 nan 8.370 nan 0.000 0.523 74 S N 0.601 116.427 115.700 0.210 0.000 2.671 74 S HA 1.035 5.506 4.470 0.002 0.000 0.299 74 S C -0.251 174.491 174.600 0.235 0.000 1.116 74 S CA -0.771 57.598 58.200 0.282 0.000 0.912 74 S CB 1.959 65.372 63.200 0.354 0.000 1.130 74 S HN 0.602 nan 8.310 nan 0.000 0.501 75 G N 0.048 109.026 108.800 0.296 0.000 2.601 75 G HA2 0.566 4.527 3.960 0.002 0.000 0.291 75 G HA3 0.566 4.527 3.960 0.002 0.000 0.291 75 G C -2.225 172.687 174.900 0.019 0.000 1.456 75 G CA -0.717 44.409 45.100 0.043 0.000 0.804 75 G HN 0.563 nan 8.290 nan 0.000 0.499 76 F N 0.819 120.373 119.950 -0.661 0.000 2.444 76 F HA 0.763 5.290 4.527 0.001 0.000 0.342 76 F C -1.189 173.909 175.800 -1.170 0.000 1.121 76 F CA -1.133 56.247 58.000 -1.033 0.000 0.997 76 F CB 1.112 39.325 39.000 -1.312 0.000 1.130 76 F HN 0.263 nan 8.300 nan 0.000 0.454 77 F N 5.852 124.994 119.950 -1.347 0.000 2.449 77 F HA 0.517 5.047 4.527 0.004 0.000 0.342 77 F C -0.771 174.348 175.800 -1.134 0.000 1.127 77 F CA -1.141 56.145 58.000 -1.189 0.000 0.975 77 F CB 1.767 39.883 39.000 -1.473 0.000 1.146 77 F HN 0.027 nan 8.300 nan 0.000 0.444 78 V N 4.040 123.569 119.914 -0.642 0.000 2.370 78 V HA 0.177 4.298 4.120 0.002 0.000 0.283 78 V C 0.809 176.805 176.094 -0.164 0.000 1.023 78 V CA -0.540 61.503 62.300 -0.428 0.000 0.857 78 V CB 1.286 32.904 31.823 -0.343 0.000 0.985 78 V HN 0.849 nan 8.190 nan 0.000 0.443 79 E N 3.818 123.964 120.200 -0.090 0.000 2.033 79 E HA -0.255 4.097 4.350 0.002 0.000 0.199 79 E C 2.126 178.719 176.600 -0.012 0.000 1.011 79 E CA 1.676 58.070 56.400 -0.011 0.000 0.815 79 E CB -0.013 29.697 29.700 0.016 0.000 0.755 79 E HN 0.855 nan 8.360 nan 0.000 0.451 80 A N 0.513 123.320 122.820 -0.022 0.000 2.178 80 A HA -0.121 4.200 4.320 0.002 0.000 0.218 80 A C 1.656 179.223 177.584 -0.029 0.000 1.157 80 A CA 0.901 52.926 52.037 -0.020 0.000 0.689 80 A CB -0.037 18.952 19.000 -0.019 0.000 0.787 80 A HN 0.081 nan 8.150 nan 0.000 0.465 81 L N -0.612 120.593 121.223 -0.030 0.000 2.741 81 L HA 0.232 4.574 4.340 0.002 0.000 0.237 81 L C 0.125 177.007 176.870 0.019 0.000 1.178 81 L CA 0.088 54.907 54.840 -0.034 0.000 0.973 81 L CB -1.483 40.574 42.059 -0.003 0.000 1.255 81 L HN 0.519 nan 8.230 nan 0.000 0.498 82 N N 0.069 118.782 118.700 0.020 0.000 2.735 82 N HA -0.231 4.510 4.740 0.002 0.000 0.248 82 N C 1.161 176.726 175.510 0.092 0.000 1.083 82 N CA 0.588 53.667 53.050 0.050 0.000 0.703 82 N CB -1.077 37.437 38.487 0.045 0.000 1.005 82 N HN 0.532 nan 8.380 nan 0.000 0.550 83 G N -0.839 108.009 108.800 0.080 0.000 2.217 83 G HA2 -0.362 3.599 3.960 0.002 0.000 0.246 83 G HA3 -0.362 3.599 3.960 0.002 0.000 0.246 83 G C 0.179 175.088 174.900 0.016 0.000 0.990 83 G CA 0.109 45.291 45.100 0.136 0.000 0.627 83 G HN 0.575 nan 8.290 nan 0.000 0.522 84 F N 3.530 123.402 119.950 -0.130 0.000 2.506 84 F HA 0.481 5.009 4.527 0.002 0.000 0.351 84 F C -0.203 175.400 175.800 -0.329 0.000 1.136 84 F CA -1.017 56.884 58.000 -0.165 0.000 1.298 84 F CB 1.182 40.142 39.000 -0.068 0.000 1.145 84 F HN -0.048 nan 8.300 nan 0.000 0.593 85 P HA 0.097 nan 4.420 nan 0.000 0.224 85 P C 1.014 177.859 177.300 -0.759 0.000 1.157 85 P CA 1.559 63.908 63.100 -1.251 0.000 0.799 85 P CB -0.058 31.070 31.700 -0.954 0.000 0.809 86 G N 0.737 108.925 108.800 -1.020 0.000 2.596 86 G HA2 -0.393 3.568 3.960 0.002 0.000 0.304 86 G HA3 -0.393 3.568 3.960 0.002 0.000 0.304 86 G C 1.175 175.568 174.900 -0.847 0.000 1.189 86 G CA 1.499 45.794 45.100 -1.342 0.000 0.986 86 G HN 0.459 nan 8.290 nan 0.000 0.548 87 T N -1.295 112.847 114.554 -0.687 0.000 3.072 87 T HA 0.134 4.485 4.350 0.002 0.000 0.266 87 T C 1.619 175.900 174.700 -0.700 0.000 1.127 87 T CA 2.046 63.767 62.100 -0.632 0.000 1.107 87 T CB -0.212 68.297 68.868 -0.599 0.000 0.910 87 T HN 0.615 nan 8.240 nan 0.000 0.513 88 Y N 1.252 121.467 120.300 -0.140 0.000 2.645 88 Y HA 0.543 5.096 4.550 0.004 0.000 0.307 88 Y C 2.356 178.231 175.900 -0.042 0.000 1.151 88 Y CA -1.106 56.958 58.100 -0.060 0.000 1.291 88 Y CB -0.572 37.858 38.460 -0.050 0.000 1.135 88 Y HN 0.162 nan 8.280 nan 0.000 0.523 89 S N 0.382 116.038 115.700 -0.073 0.000 2.365 89 S HA -0.235 4.236 4.470 0.002 0.000 0.225 89 S C 2.078 176.810 174.600 0.220 0.000 1.039 89 S CA 1.638 59.862 58.200 0.041 0.000 1.033 89 S CB -0.026 63.193 63.200 0.032 0.000 0.887 89 S HN 0.523 nan 8.310 nan 0.000 0.447 90 K N 0.136 120.638 120.400 0.171 0.000 2.002 90 K HA -0.107 4.214 4.320 0.002 0.000 0.209 90 K C 1.928 178.608 176.600 0.135 0.000 1.048 90 K CA 1.533 57.901 56.287 0.136 0.000 0.930 90 K CB -0.458 32.108 32.500 0.110 0.000 0.714 90 K HN 0.389 nan 8.250 nan 0.000 0.438 91 F N 1.851 121.828 119.950 0.044 0.000 2.065 91 F HA -0.287 4.241 4.527 0.001 0.000 0.298 91 F C 2.013 177.835 175.800 0.036 0.000 1.112 91 F CA 1.346 59.367 58.000 0.034 0.000 1.212 91 F CB -0.180 38.850 39.000 0.051 0.000 0.975 91 F HN -0.261 nan 8.300 nan 0.000 0.476 92 V N 0.348 120.235 119.914 -0.045 0.000 2.490 92 V HA -0.300 3.822 4.120 0.002 0.000 0.250 92 V C 2.226 178.275 176.094 -0.076 0.000 1.061 92 V CA 2.000 64.229 62.300 -0.117 0.000 1.064 92 V CB -0.819 30.982 31.823 -0.036 0.000 0.670 92 V HN 0.435 nan 8.190 nan 0.000 0.461 93 Q N 0.785 120.562 119.800 -0.038 0.000 2.119 93 Q HA -0.193 4.148 4.340 0.002 0.000 0.201 93 Q C 2.021 177.909 176.000 -0.186 0.000 0.972 93 Q CA 1.911 57.600 55.803 -0.190 0.000 0.847 93 Q CB -0.253 28.285 28.738 -0.333 0.000 0.903 93 Q HN 0.703 nan 8.270 nan 0.000 0.433 94 E N -0.996 119.096 120.200 -0.181 0.000 2.285 94 E HA -0.062 4.289 4.350 0.002 0.000 0.194 94 E C 1.640 178.115 176.600 -0.209 0.000 0.997 94 E CA 1.290 57.587 56.400 -0.172 0.000 0.845 94 E CB 0.210 29.833 29.700 -0.129 0.000 0.782 94 E HN 0.648 nan 8.360 nan 0.000 0.491 95 T N -0.741 113.622 114.554 -0.318 0.000 2.953 95 T HA 0.014 4.365 4.350 0.002 0.000 0.247 95 T C 2.014 176.617 174.700 -0.163 0.000 1.029 95 T CA 0.585 62.504 62.100 -0.302 0.000 1.144 95 T CB -0.204 68.339 68.868 -0.541 0.000 0.870 95 T HN 0.273 nan 8.240 nan 0.000 0.446 96 I N -1.921 118.578 120.570 -0.118 0.000 4.403 96 I HA 0.614 4.785 4.170 0.002 0.000 0.331 96 I C 1.206 177.317 176.117 -0.010 0.000 1.327 96 I CA -0.271 61.010 61.300 -0.032 0.000 1.175 96 I CB -0.226 37.794 38.000 0.033 0.000 1.165 96 I HN 0.465 nan 8.210 nan 0.000 0.413 97 G N 2.658 111.432 108.800 -0.044 0.000 2.633 97 G HA2 -0.364 3.597 3.960 0.002 0.000 0.263 97 G HA3 -0.364 3.597 3.960 0.002 0.000 0.263 97 G C 0.188 175.089 174.900 0.001 0.000 1.310 97 G CA 0.639 45.693 45.100 -0.076 0.000 0.914 97 G HN 0.553 nan 8.290 nan 0.000 0.569 98 N N 0.311 118.989 118.700 -0.036 0.000 2.309 98 N HA -0.071 4.670 4.740 0.002 0.000 0.182 98 N C 1.895 177.459 175.510 0.090 0.000 1.018 98 N CA 1.076 54.167 53.050 0.068 0.000 0.876 98 N CB -0.042 38.467 38.487 0.037 0.000 0.972 98 N HN 0.531 nan 8.380 nan 0.000 0.434 99 E N 0.706 120.935 120.200 0.048 0.000 2.106 99 E HA -0.093 4.258 4.350 0.002 0.000 0.192 99 E C 2.147 178.784 176.600 0.061 0.000 0.984 99 E CA 0.716 57.143 56.400 0.046 0.000 0.806 99 E CB -0.495 29.217 29.700 0.021 0.000 0.750 99 E HN 0.420 nan 8.360 nan 0.000 0.458 100 G N 1.566 110.409 108.800 0.072 0.000 2.422 100 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 100 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 100 G C 1.576 176.550 174.900 0.124 0.000 1.146 100 G CA 0.363 45.515 45.100 0.086 0.000 0.769 100 G HN 0.129 nan 8.290 nan 0.000 0.547 101 I N 0.893 121.576 120.570 0.189 0.000 2.252 101 I HA -0.048 4.123 4.170 0.002 0.000 0.245 101 I C 2.826 179.027 176.117 0.141 0.000 1.102 101 I CA 0.736 62.169 61.300 0.221 0.000 1.385 101 I CB -1.122 37.079 38.000 0.335 0.000 1.064 101 I HN 0.164 nan 8.210 nan 0.000 0.414 102 L N 0.245 121.541 121.223 0.123 0.000 2.046 102 L HA -0.225 4.117 4.340 0.002 0.000 0.208 102 L C 2.586 179.489 176.870 0.055 0.000 1.077 102 L CA 1.198 56.090 54.840 0.087 0.000 0.747 102 L CB -0.645 41.461 42.059 0.077 0.000 0.896 102 L HN 0.153 nan 8.230 nan 0.000 0.432 103 K N 0.471 120.899 120.400 0.047 0.000 2.026 103 K HA -0.182 4.139 4.320 0.002 0.000 0.208 103 K C 1.948 178.555 176.600 0.012 0.000 1.048 103 K CA 1.433 57.735 56.287 0.025 0.000 0.929 103 K CB -0.443 32.069 32.500 0.019 0.000 0.713 103 K HN -0.037 nan 8.250 nan 0.000 0.439 104 L N 0.292 121.522 121.223 0.012 0.000 2.079 104 L HA -0.119 4.222 4.340 0.002 0.000 0.210 104 L C 1.722 178.583 176.870 -0.015 0.000 1.081 104 L CA 1.448 56.275 54.840 -0.022 0.000 0.752 104 L CB -0.749 41.285 42.059 -0.043 0.000 0.896 104 L HN 0.225 nan 8.230 nan 0.000 0.433 105 L N -0.724 120.507 121.223 0.013 0.000 2.591 105 L HA 0.117 4.458 4.340 0.002 0.000 0.228 105 L C 0.892 177.769 176.870 0.012 0.000 1.133 105 L CA 0.157 55.005 54.840 0.013 0.000 0.880 105 L CB -0.917 41.163 42.059 0.034 0.000 1.033 105 L HN 0.256 nan 8.230 nan 0.000 0.450 106 E N -0.237 119.969 120.200 0.010 0.000 2.585 106 E HA 0.191 4.542 4.350 0.002 0.000 0.252 106 E C 1.244 177.845 176.600 0.002 0.000 0.981 106 E CA 0.822 57.227 56.400 0.009 0.000 0.943 106 E CB 0.073 29.776 29.700 0.006 0.000 0.923 106 E HN 0.424 nan 8.360 nan 0.000 0.486 107 G N 3.599 112.402 108.800 0.004 0.000 2.168 107 G HA2 -0.343 3.618 3.960 0.002 0.000 0.263 107 G HA3 -0.343 3.618 3.960 0.002 0.000 0.263 107 G C 0.151 175.050 174.900 -0.000 0.000 0.977 107 G CA 0.547 45.648 45.100 0.001 0.000 0.659 107 G HN 0.451 nan 8.290 nan 0.000 0.533 108 K N 0.563 120.964 120.400 0.001 0.000 2.234 108 K HA 0.430 4.751 4.320 0.002 0.000 0.282 108 K C 0.973 177.574 176.600 0.002 0.000 1.039 108 K CA -0.347 55.939 56.287 -0.001 0.000 0.928 108 K CB 0.793 33.291 32.500 -0.003 0.000 1.039 108 K HN 0.047 nan 8.250 nan 0.000 0.470 109 D N 1.079 121.479 120.400 0.000 0.000 2.123 109 D HA -0.126 4.515 4.640 0.002 0.000 0.200 109 D C -0.076 176.226 176.300 0.003 0.000 0.976 109 D CA 1.007 55.008 54.000 0.002 0.000 0.831 109 D CB 0.257 41.058 40.800 0.000 0.000 0.974 109 D HN 0.394 nan 8.370 nan 0.000 0.469 110 N N 0.859 119.560 118.700 0.002 0.000 2.406 110 N HA 0.056 4.797 4.740 0.002 0.000 0.251 110 N C 0.072 175.584 175.510 0.004 0.000 1.069 110 N CA 0.104 53.156 53.050 0.003 0.000 0.947 110 N CB 0.302 38.791 38.487 0.003 0.000 1.111 110 N HN -0.050 nan 8.380 nan 0.000 0.497 111 R N 2.310 122.815 120.500 0.008 0.000 2.509 111 R HA 0.213 4.554 4.340 0.002 0.000 0.300 111 R C -0.219 176.092 176.300 0.018 0.000 0.985 111 R CA -0.347 55.762 56.100 0.014 0.000 1.092 111 R CB 0.015 30.326 30.300 0.019 0.000 1.237 111 R HN 0.570 nan 8.270 nan 0.000 0.546 112 N N 1.094 119.804 118.700 0.017 0.000 2.454 112 N HA 0.235 4.976 4.740 0.002 0.000 0.254 112 N C -0.474 175.054 175.510 0.031 0.000 1.228 112 N CA 0.133 53.205 53.050 0.037 0.000 0.900 112 N CB 0.830 39.343 38.487 0.044 0.000 1.089 112 N HN 0.147 nan 8.380 nan 0.000 0.449 113 A N 1.418 124.295 122.820 0.095 0.000 2.581 113 A HA 0.680 5.001 4.320 0.002 0.000 0.290 113 A C -1.904 175.823 177.584 0.238 0.000 1.119 113 A CA -0.657 51.373 52.037 -0.012 0.000 0.670 113 A CB 1.083 19.975 19.000 -0.181 0.000 1.280 113 A HN 0.759 nan 8.150 nan 0.000 0.425 114 Y N -2.765 117.477 120.300 -0.097 0.000 2.624 114 Y HA 0.805 5.358 4.550 0.005 0.000 0.334 114 Y C -1.694 174.059 175.900 -0.246 0.000 1.155 114 Y CA -1.524 56.550 58.100 -0.044 0.000 1.046 114 Y CB 0.805 39.271 38.460 0.011 0.000 1.316 114 Y HN 0.567 nan 8.280 nan 0.000 0.457 115 F N 1.899 121.820 119.950 -0.048 0.000 2.507 115 F HA 0.696 5.224 4.527 0.001 0.000 0.327 115 F C -0.134 175.701 175.800 0.059 0.000 1.068 115 F CA -0.823 57.028 58.000 -0.248 0.000 0.965 115 F CB 2.285 40.652 39.000 -1.056 0.000 1.192 115 F HN 0.577 nan 8.300 nan 0.000 0.476 116 K N 0.972 121.624 120.400 0.420 0.000 2.502 116 K HA 0.595 4.916 4.320 0.002 0.000 0.257 116 K C -1.703 175.165 176.600 0.447 0.000 0.938 116 K CA -0.494 56.044 56.287 0.419 0.000 0.819 116 K CB 2.252 34.962 32.500 0.350 0.000 1.333 116 K HN 0.639 nan 8.250 nan 0.000 0.434 117 T N 1.920 116.685 114.554 0.352 0.000 2.886 117 T HA 0.456 4.807 4.350 0.002 0.000 0.292 117 T C -1.483 173.293 174.700 0.126 0.000 1.012 117 T CA -0.568 61.690 62.100 0.263 0.000 0.982 117 T CB 1.552 70.557 68.868 0.227 0.000 1.018 117 T HN 0.254 nan 8.240 nan 0.000 0.451 118 V N 4.375 124.337 119.914 0.080 0.000 2.483 118 V HA 0.507 4.629 4.120 0.002 0.000 0.297 118 V C -0.352 175.707 176.094 -0.058 0.000 1.027 118 V CA -0.793 61.507 62.300 0.001 0.000 0.855 118 V CB 1.614 33.442 31.823 0.009 0.000 0.995 118 V HN 0.802 nan 8.190 nan 0.000 0.424 119 I N 3.651 124.130 120.570 -0.152 0.000 2.353 119 I HA 0.570 4.741 4.170 0.002 0.000 0.293 119 I C 0.894 176.880 176.117 -0.217 0.000 0.992 119 I CA -0.016 61.124 61.300 -0.267 0.000 1.268 119 I CB 1.595 39.298 38.000 -0.494 0.000 1.387 119 I HN 0.733 nan 8.210 nan 0.000 0.478 120 G N 5.784 114.461 108.800 -0.204 0.000 2.384 120 G HA2 0.380 4.341 3.960 0.002 0.000 0.316 120 G HA3 0.380 4.341 3.960 0.002 0.000 0.316 120 G C -1.471 173.331 174.900 -0.164 0.000 1.160 120 G CA -0.254 44.743 45.100 -0.172 0.000 0.936 120 G HN 0.493 nan 8.290 nan 0.000 0.455 121 Y N 1.832 121.986 120.300 -0.243 0.000 2.409 121 Y HA 0.644 5.200 4.550 0.011 0.000 0.339 121 Y C -0.482 175.337 175.900 -0.136 0.000 1.033 121 Y CA -1.190 56.806 58.100 -0.173 0.000 1.094 121 Y CB 2.085 40.499 38.460 -0.076 0.000 1.210 121 Y HN 0.634 nan 8.280 nan 0.000 0.456 122 C N 6.792 125.526 119.300 -0.943 0.000 2.811 122 C HA 0.606 5.067 4.460 0.002 0.000 0.352 122 C C -1.505 172.919 174.990 -0.943 0.000 1.098 122 C CA -0.307 58.270 59.018 -0.736 0.000 1.295 122 C CB 0.310 27.800 27.740 -0.417 0.000 1.758 122 C HN 1.035 nan 8.230 nan 0.000 0.488 123 D N 2.738 122.638 120.400 -0.833 0.000 2.958 123 D HA 0.333 4.974 4.640 0.002 0.000 0.306 123 D C 0.902 176.718 176.300 -0.806 0.000 1.226 123 D CA -0.338 53.242 54.000 -0.700 0.000 1.032 123 D CB 0.134 40.886 40.800 -0.081 0.000 1.400 123 D HN 0.429 nan 8.370 nan 0.000 0.587 124 E N 0.212 120.269 120.200 -0.238 0.000 2.130 124 E HA -0.212 4.139 4.350 0.002 0.000 0.196 124 E C 0.699 177.247 176.600 -0.085 0.000 0.998 124 E CA 1.167 57.540 56.400 -0.046 0.000 0.806 124 E CB -0.706 29.052 29.700 0.095 0.000 0.738 124 E HN 0.425 nan 8.360 nan 0.000 0.459 125 N N 1.133 119.800 118.700 -0.056 0.000 2.398 125 N HA 0.126 4.867 4.740 0.002 0.000 0.188 125 N C 0.803 176.284 175.510 -0.047 0.000 1.122 125 N CA 0.995 54.038 53.050 -0.012 0.000 0.866 125 N CB 0.975 39.502 38.487 0.067 0.000 0.970 125 N HN 0.355 nan 8.380 nan 0.000 0.462 126 G N -0.531 108.178 108.800 -0.152 0.000 2.434 126 G HA2 -0.155 3.806 3.960 0.002 0.000 0.671 126 G HA3 -0.155 3.806 3.960 0.002 0.000 0.671 126 G C -1.138 173.678 174.900 -0.139 0.000 1.280 126 G CA -0.831 44.184 45.100 -0.141 0.000 0.975 126 G HN -0.025 nan 8.290 nan 0.000 0.510 127 V N 1.101 120.943 119.914 -0.121 0.000 2.567 127 V HA 0.747 4.868 4.120 0.002 0.000 0.289 127 V C 0.693 176.721 176.094 -0.111 0.000 1.049 127 V CA -0.224 62.006 62.300 -0.118 0.000 0.969 127 V CB 1.474 33.222 31.823 -0.124 0.000 0.995 127 V HN 0.762 nan 8.190 nan 0.000 0.471 128 R N 4.314 124.732 120.500 -0.135 0.000 2.628 128 R HA 0.641 4.982 4.340 0.002 0.000 0.288 128 R C -1.548 174.371 176.300 -0.635 0.000 0.980 128 R CA -0.758 55.115 56.100 -0.377 0.000 0.891 128 R CB 2.127 32.179 30.300 -0.413 0.000 1.188 128 R HN 0.539 nan 8.270 nan 0.000 0.450 129 L N 3.201 123.949 121.223 -0.792 0.000 2.325 129 L HA 0.595 4.936 4.340 0.002 0.000 0.278 129 L C -0.979 175.214 176.870 -1.128 0.000 1.023 129 L CA -0.686 53.725 54.840 -0.716 0.000 0.811 129 L CB 0.946 42.784 42.059 -0.368 0.000 1.249 129 L HN 0.432 nan 8.230 nan 0.000 0.431 130 F N 1.395 121.239 119.950 -0.177 0.000 2.529 130 F HA 0.519 5.043 4.527 -0.004 0.000 0.320 130 F C -0.132 175.596 175.800 -0.120 0.000 1.118 130 F CA -0.839 57.078 58.000 -0.138 0.000 0.915 130 F CB 1.863 40.770 39.000 -0.156 0.000 1.161 130 F HN 0.249 nan 8.300 nan 0.000 0.445 131 K N 1.298 121.733 120.400 0.059 0.000 2.328 131 K HA 0.897 5.218 4.320 0.002 0.000 0.246 131 K C -0.486 176.160 176.600 0.077 0.000 0.955 131 K CA -1.226 55.084 56.287 0.039 0.000 0.817 131 K CB 2.622 35.122 32.500 -0.001 0.000 1.208 131 K HN 0.799 nan 8.250 nan 0.000 0.432 132 G N 1.710 110.570 108.800 0.099 0.000 2.701 132 G HA2 0.676 4.637 3.960 0.002 0.000 0.300 132 G HA3 0.676 4.637 3.960 0.002 0.000 0.300 132 G C -1.055 173.962 174.900 0.195 0.000 1.410 132 G CA -0.490 44.695 45.100 0.142 0.000 1.014 132 G HN 0.429 nan 8.290 nan 0.000 0.509 133 I N 0.722 121.398 120.570 0.178 0.000 2.969 133 I HA 0.647 4.818 4.170 0.002 0.000 0.307 133 I C -1.107 175.157 176.117 0.244 0.000 1.149 133 I CA -1.360 60.057 61.300 0.195 0.000 1.008 133 I CB 2.561 40.565 38.000 0.008 0.000 1.232 133 I HN 0.353 nan 8.210 nan 0.000 0.435 134 V N 4.749 124.852 119.914 0.316 0.000 2.610 134 V HA 0.372 4.493 4.120 0.002 0.000 0.298 134 V C -0.753 175.604 176.094 0.439 0.000 1.067 134 V CA -0.460 62.065 62.300 0.374 0.000 0.894 134 V CB 1.907 34.046 31.823 0.527 0.000 1.015 134 V HN 0.709 nan 8.190 nan 0.000 0.432 135 K N 4.360 124.961 120.400 0.335 0.000 2.098 135 K HA 0.895 5.217 4.320 0.002 0.000 0.257 135 K C 0.397 177.204 176.600 0.345 0.000 0.999 135 K CA 0.192 56.685 56.287 0.342 0.000 0.924 135 K CB 1.839 34.431 32.500 0.153 0.000 1.028 135 K HN 0.942 nan 8.250 nan 0.000 0.466 136 G N 0.320 109.292 108.800 0.288 0.000 2.512 136 G HA2 0.368 4.330 3.960 0.002 0.000 0.186 136 G HA3 0.368 4.330 3.960 0.002 0.000 0.186 136 G C -1.656 173.214 174.900 -0.050 0.000 1.189 136 G CA -0.779 44.273 45.100 -0.079 0.000 0.994 136 G HN 0.649 nan 8.290 nan 0.000 0.506 137 R N -1.332 119.020 120.500 -0.247 0.000 2.734 137 R HA 0.676 5.017 4.340 0.002 0.000 0.271 137 R C -1.713 174.560 176.300 -0.044 0.000 1.021 137 R CA -0.780 55.278 56.100 -0.070 0.000 0.893 137 R CB 1.519 31.779 30.300 -0.066 0.000 1.244 137 R HN 0.499 nan 8.270 nan 0.000 0.464 138 V N 2.282 122.235 119.914 0.064 0.000 2.406 138 V HA 0.214 4.335 4.120 0.002 0.000 0.272 138 V C 0.708 176.842 176.094 0.066 0.000 1.043 138 V CA -0.537 61.839 62.300 0.126 0.000 0.915 138 V CB 1.067 32.991 31.823 0.169 0.000 0.988 138 V HN 0.918 nan 8.190 nan 0.000 0.466 139 S N 2.848 118.586 115.700 0.064 0.000 2.576 139 S HA 0.105 4.576 4.470 0.002 0.000 0.272 139 S C 0.688 175.323 174.600 0.058 0.000 1.352 139 S CA -0.267 57.960 58.200 0.045 0.000 1.021 139 S CB 0.707 63.935 63.200 0.048 0.000 0.887 139 S HN 0.773 nan 8.310 nan 0.000 0.542 140 E N 0.759 120.984 120.200 0.041 0.000 2.502 140 E HA 0.047 4.398 4.350 0.002 0.000 0.194 140 E C 0.649 177.275 176.600 0.044 0.000 1.062 140 E CA 0.394 56.818 56.400 0.040 0.000 0.867 140 E CB 0.145 29.862 29.700 0.028 0.000 0.888 140 E HN 0.776 nan 8.360 nan 0.000 0.510 141 E N -0.501 119.728 120.200 0.048 0.000 2.437 141 E HA 0.154 4.505 4.350 0.002 0.000 0.280 141 E C -0.948 175.685 176.600 0.055 0.000 1.044 141 E CA -0.785 55.643 56.400 0.047 0.000 0.826 141 E CB 0.475 30.196 29.700 0.034 0.000 1.358 141 E HN -0.104 nan 8.360 nan 0.000 0.459 142 I N 1.371 121.971 120.570 0.051 0.000 2.533 142 I HA 0.153 4.324 4.170 0.002 0.000 0.284 142 I C 0.254 176.400 176.117 0.049 0.000 1.109 142 I CA 0.360 61.693 61.300 0.055 0.000 1.412 142 I CB 0.264 38.290 38.000 0.043 0.000 1.396 142 I HN 0.258 nan 8.210 nan 0.000 0.543 143 R N 4.781 125.318 120.500 0.061 0.000 2.502 143 R HA 0.625 4.966 4.340 0.002 0.000 0.300 143 R C -1.077 175.262 176.300 0.066 0.000 0.984 143 R CA -0.621 55.511 56.100 0.054 0.000 0.882 143 R CB 2.054 32.388 30.300 0.057 0.000 1.180 143 R HN 0.608 nan 8.270 nan 0.000 0.444 144 S N 1.644 117.368 115.700 0.039 0.000 2.537 144 S HA 0.385 4.856 4.470 0.002 0.000 0.270 144 S C -0.776 173.799 174.600 -0.041 0.000 1.142 144 S CA -0.766 57.449 58.200 0.026 0.000 0.870 144 S CB 1.765 64.980 63.200 0.024 0.000 1.112 144 S HN 0.621 nan 8.310 nan 0.000 0.466 145 K N 1.657 121.982 120.400 -0.125 0.000 2.506 145 K HA 0.447 4.768 4.320 0.002 0.000 0.204 145 K C 0.778 177.040 176.600 -0.563 0.000 1.045 145 K CA 0.595 56.702 56.287 -0.300 0.000 1.074 145 K CB 0.670 32.986 32.500 -0.307 0.000 0.842 145 K HN 1.139 nan 8.250 nan 0.000 0.514 146 G N 0.616 109.214 108.800 -0.337 0.000 2.132 146 G HA2 -0.272 3.689 3.960 0.002 0.000 0.228 146 G HA3 -0.272 3.689 3.960 0.002 0.000 0.228 146 G C 0.060 174.832 174.900 -0.214 0.000 1.000 146 G CA 0.112 45.057 45.100 -0.259 0.000 0.693 146 G HN 0.299 nan 8.290 nan 0.000 0.515 147 Y N 0.168 120.489 120.300 0.033 0.000 2.467 147 Y HA 0.473 5.025 4.550 0.003 0.000 0.250 147 Y C 1.814 177.700 175.900 -0.024 0.000 1.155 147 Y CA -0.229 57.872 58.100 0.002 0.000 1.249 147 Y CB 0.470 38.929 38.460 -0.002 0.000 1.146 147 Y HN 0.460 nan 8.280 nan 0.000 0.524 148 G N -1.119 107.778 108.800 0.162 0.000 3.075 148 G HA2 0.530 4.491 3.960 0.002 0.000 0.253 148 G HA3 0.530 4.491 3.960 0.002 0.000 0.253 148 G C -1.604 173.442 174.900 0.244 0.000 1.353 148 G CA -0.359 44.809 45.100 0.113 0.000 1.051 148 G HN -0.149 nan 8.290 nan 0.000 0.553 149 F N -0.002 119.972 119.950 0.040 0.000 2.551 149 F HA 0.679 5.207 4.527 0.003 0.000 0.316 149 F C 1.076 176.877 175.800 0.000 0.000 1.089 149 F CA -0.508 57.496 58.000 0.007 0.000 0.915 149 F CB 1.329 40.329 39.000 -0.001 0.000 1.186 149 F HN 0.961 nan 8.300 nan 0.000 0.456 150 A N 3.083 125.960 122.820 0.097 0.000 5.273 150 A HA -0.379 3.942 4.320 0.002 0.000 0.350 150 A C 1.431 178.959 177.584 -0.095 0.000 1.652 150 A CA 2.347 54.310 52.037 -0.123 0.000 0.709 150 A CB -2.018 16.813 19.000 -0.281 0.000 1.486 150 A HN 0.798 nan 8.150 nan 0.000 0.411 151 Y N 0.965 121.278 120.300 0.022 0.000 2.651 151 Y HA -0.137 4.415 4.550 0.002 0.000 0.293 151 Y C 2.022 177.945 175.900 0.039 0.000 1.151 151 Y CA 1.070 59.095 58.100 -0.124 0.000 1.362 151 Y CB -0.439 37.620 38.460 -0.668 0.000 0.973 151 Y HN 0.505 nan 8.280 nan 0.000 0.561 152 D N -0.430 120.165 120.400 0.325 0.000 2.265 152 D HA -0.149 4.492 4.640 0.002 0.000 0.208 152 D C 1.951 178.450 176.300 0.331 0.000 0.977 152 D CA 1.580 55.829 54.000 0.416 0.000 0.871 152 D CB -0.312 40.697 40.800 0.349 0.000 0.925 152 D HN 0.420 nan 8.370 nan 0.000 0.485 153 S N -0.159 115.671 115.700 0.217 0.000 2.593 153 S HA 0.043 4.514 4.470 0.002 0.000 0.217 153 S C 1.608 176.301 174.600 0.154 0.000 0.966 153 S CA -0.198 58.101 58.200 0.165 0.000 0.914 153 S CB -0.467 62.797 63.200 0.107 0.000 0.776 153 S HN 0.520 nan 8.310 nan 0.000 0.523 154 I N -3.654 117.030 120.570 0.190 0.000 4.310 154 I HA 0.571 4.742 4.170 0.002 0.000 0.328 154 I C -0.326 175.933 176.117 0.238 0.000 1.406 154 I CA -0.810 60.600 61.300 0.184 0.000 1.174 154 I CB 0.281 38.397 38.000 0.194 0.000 1.279 154 I HN 0.125 nan 8.210 nan 0.000 0.471 155 F N 3.233 123.230 119.950 0.078 0.000 2.426 155 F HA 0.659 5.186 4.527 0.000 0.000 0.348 155 F C -0.605 175.161 175.800 -0.057 0.000 1.124 155 F CA -0.813 57.207 58.000 0.034 0.000 1.008 155 F CB 1.244 40.272 39.000 0.046 0.000 1.139 155 F HN -0.130 nan 8.300 nan 0.000 0.452 156 I N 9.005 129.143 120.570 -0.720 0.000 2.307 156 I HA 0.309 4.480 4.170 0.002 0.000 0.289 156 I C -2.161 173.354 176.117 -1.004 0.000 1.021 156 I CA -2.173 58.762 61.300 -0.608 0.000 1.224 156 I CB 1.312 39.142 38.000 -0.284 0.000 1.376 156 I HN 0.406 nan 8.210 nan 0.000 0.470 157 P HA 0.170 nan 4.420 nan 0.000 0.279 157 P C 0.097 177.303 177.300 -0.158 0.000 1.239 157 P CA -0.004 62.830 63.100 -0.444 0.000 0.789 157 P CB 1.098 32.766 31.700 -0.053 0.000 0.933 158 E N 1.370 121.536 120.200 -0.057 0.000 3.548 158 E HA -0.300 4.051 4.350 0.002 0.000 0.475 158 E C 0.821 177.406 176.600 -0.024 0.000 1.657 158 E CA 1.719 58.120 56.400 0.000 0.000 1.249 158 E CB -1.213 28.524 29.700 0.063 0.000 1.236 158 E HN 0.601 nan 8.360 nan 0.000 0.402 159 E N 1.169 121.369 120.200 0.002 0.000 2.463 159 E HA 0.083 4.434 4.350 0.002 0.000 0.193 159 E C 0.178 176.775 176.600 -0.004 0.000 1.041 159 E CA 0.074 56.473 56.400 -0.001 0.000 0.879 159 E CB 0.285 29.993 29.700 0.014 0.000 0.997 159 E HN 0.205 nan 8.360 nan 0.000 0.478 160 E N 0.773 120.966 120.200 -0.011 0.000 2.397 160 E HA 0.042 4.393 4.350 0.002 0.000 0.254 160 E C 0.532 177.121 176.600 -0.019 0.000 1.231 160 E CA 0.309 56.708 56.400 -0.002 0.000 0.954 160 E CB 0.740 30.446 29.700 0.009 0.000 1.024 160 E HN 0.117 nan 8.360 nan 0.000 0.481 161 E N 0.221 120.421 120.200 -0.001 0.000 2.601 161 E HA 0.097 4.449 4.350 0.002 0.000 0.219 161 E C -0.189 176.415 176.600 0.007 0.000 0.964 161 E CA -0.022 56.376 56.400 -0.004 0.000 1.050 161 E CB 0.852 30.556 29.700 0.006 0.000 1.068 161 E HN 0.170 nan 8.360 nan 0.000 0.496 162 R N 1.087 121.602 120.500 0.025 0.000 2.598 162 R HA 0.298 4.639 4.340 0.002 0.000 0.279 162 R C 0.286 176.619 176.300 0.056 0.000 0.984 162 R CA -0.314 55.819 56.100 0.056 0.000 0.999 162 R CB 1.322 31.676 30.300 0.091 0.000 1.114 162 R HN -0.040 nan 8.270 nan 0.000 0.493 163 T N -1.555 113.053 114.554 0.089 0.000 2.874 163 T HA 0.162 4.513 4.350 0.002 0.000 0.281 163 T C 1.096 175.963 174.700 0.279 0.000 0.994 163 T CA -0.616 61.553 62.100 0.116 0.000 1.015 163 T CB 0.408 69.359 68.868 0.138 0.000 1.028 163 T HN 0.288 nan 8.240 nan 0.000 0.523 164 F N 1.224 121.308 119.950 0.223 0.000 2.154 164 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 164 F C 2.773 178.680 175.800 0.177 0.000 1.087 164 F CA 1.064 59.193 58.000 0.215 0.000 1.274 164 F CB -1.424 37.739 39.000 0.271 0.000 1.009 164 F HN 0.805 nan 8.300 nan 0.000 0.485 165 A N -0.959 122.084 122.820 0.372 0.000 2.239 165 A HA -0.071 4.250 4.320 0.002 0.000 0.209 165 A C 1.804 179.543 177.584 0.260 0.000 1.171 165 A CA 0.860 53.059 52.037 0.270 0.000 0.768 165 A CB -0.620 18.495 19.000 0.192 0.000 0.790 165 A HN 0.443 nan 8.150 nan 0.000 0.478 166 E N -1.125 119.243 120.200 0.280 0.000 2.498 166 E HA 0.237 4.588 4.350 0.002 0.000 0.203 166 E C -0.290 176.529 176.600 0.365 0.000 1.013 166 E CA -0.108 56.453 56.400 0.269 0.000 0.927 166 E CB 0.285 30.086 29.700 0.169 0.000 1.012 166 E HN 0.600 nan 8.360 nan 0.000 0.482 167 M N 0.841 120.640 119.600 0.332 0.000 2.508 167 M HA 0.211 4.692 4.480 0.002 0.000 0.327 167 M C 0.263 176.447 176.300 -0.193 0.000 1.160 167 M CA -0.681 54.694 55.300 0.124 0.000 0.980 167 M CB 1.871 34.560 32.600 0.149 0.000 1.693 167 M HN -0.106 nan 8.290 nan 0.000 0.452 168 T N -1.820 112.478 114.554 -0.428 0.000 2.788 168 T HA 0.185 4.537 4.350 0.002 0.000 0.287 168 T C 1.002 175.475 174.700 -0.378 0.000 1.007 168 T CA -0.532 61.150 62.100 -0.697 0.000 1.005 168 T CB 0.780 69.348 68.868 -0.500 0.000 1.012 168 T HN 0.684 nan 8.240 nan 0.000 0.530 169 T N 1.200 115.545 114.554 -0.348 0.000 2.759 169 T HA -0.115 4.237 4.350 0.002 0.000 0.269 169 T C 1.924 176.512 174.700 -0.187 0.000 1.042 169 T CA 1.677 63.628 62.100 -0.249 0.000 1.140 169 T CB -0.306 68.437 68.868 -0.209 0.000 0.864 169 T HN 0.819 nan 8.240 nan 0.000 0.455 170 E N 1.596 121.698 120.200 -0.163 0.000 2.152 170 E HA -0.103 4.248 4.350 0.002 0.000 0.192 170 E C 1.803 178.353 176.600 -0.084 0.000 0.983 170 E CA 0.861 57.195 56.400 -0.109 0.000 0.818 170 E CB -0.415 29.231 29.700 -0.090 0.000 0.758 170 E HN 0.559 nan 8.360 nan 0.000 0.467 171 E N 0.872 121.016 120.200 -0.093 0.000 2.268 171 E HA -0.059 4.292 4.350 0.002 0.000 0.195 171 E C 1.482 178.077 176.600 -0.009 0.000 0.995 171 E CA 0.752 57.128 56.400 -0.039 0.000 0.836 171 E CB 0.102 29.783 29.700 -0.031 0.000 0.763 171 E HN 0.194 nan 8.360 nan 0.000 0.491 172 K N -0.228 120.132 120.400 -0.066 0.000 2.353 172 K HA 0.053 4.374 4.320 0.002 0.000 0.195 172 K C 1.953 178.505 176.600 -0.080 0.000 1.031 172 K CA 0.453 56.696 56.287 -0.075 0.000 1.079 172 K CB 0.607 32.930 32.500 -0.296 0.000 0.857 172 K HN 0.010 nan 8.250 nan 0.000 0.535 173 S N 1.067 116.721 115.700 -0.078 0.000 2.402 173 S HA -0.202 4.269 4.470 0.002 0.000 0.233 173 S C 1.744 176.333 174.600 -0.018 0.000 1.030 173 S CA 1.061 59.222 58.200 -0.065 0.000 1.003 173 S CB -0.081 63.080 63.200 -0.064 0.000 0.813 173 S HN 0.201 nan 8.310 nan 0.000 0.477 174 Q N 0.757 120.567 119.800 0.015 0.000 2.392 174 Q HA 0.358 4.699 4.340 0.002 0.000 0.219 174 Q C 2.253 178.303 176.000 0.083 0.000 0.895 174 Q CA 0.775 56.603 55.803 0.043 0.000 0.929 174 Q CB -0.117 28.644 28.738 0.038 0.000 1.077 174 Q HN 0.904 nan 8.270 nan 0.000 0.532 175 I N -1.387 119.253 120.570 0.116 0.000 3.645 175 I HA 0.156 4.327 4.170 0.002 0.000 0.300 175 I C 0.982 177.261 176.117 0.271 0.000 1.260 175 I CA -0.180 61.235 61.300 0.191 0.000 1.365 175 I CB 0.057 38.200 38.000 0.238 0.000 1.077 175 I HN -0.136 nan 8.210 nan 0.000 0.439 176 S N 1.278 117.105 115.700 0.212 0.000 2.579 176 S HA 0.011 4.482 4.470 0.002 0.000 0.275 176 S C 1.167 175.923 174.600 0.260 0.000 1.345 176 S CA 0.411 58.769 58.200 0.262 0.000 1.031 176 S CB 0.324 63.489 63.200 -0.059 0.000 0.892 176 S HN 0.667 nan 8.310 nan 0.000 0.529 177 H N 1.746 120.952 119.070 0.227 0.000 2.387 177 H HA -0.022 4.534 4.556 0.001 0.000 0.299 177 H C 2.144 177.577 175.328 0.174 0.000 1.099 177 H CA 1.190 57.367 56.048 0.214 0.000 1.315 177 H CB -0.229 29.695 29.762 0.270 0.000 1.380 177 H HN 0.545 nan 8.280 nan 0.000 0.513 178 R N 0.548 120.917 120.500 -0.219 0.000 2.066 178 R HA -0.102 4.239 4.340 0.002 0.000 0.232 178 R C 2.343 178.757 176.300 0.190 0.000 1.131 178 R CA 1.511 57.591 56.100 -0.033 0.000 0.955 178 R CB -0.171 30.034 30.300 -0.158 0.000 0.851 178 R HN 0.230 nan 8.270 nan 0.000 0.432 179 K N 1.581 122.042 120.400 0.101 0.000 2.026 179 K HA -0.121 4.200 4.320 0.002 0.000 0.208 179 K C 1.794 178.501 176.600 0.179 0.000 1.048 179 K CA 1.626 57.998 56.287 0.142 0.000 0.929 179 K CB -0.019 32.522 32.500 0.069 0.000 0.713 179 K HN -0.047 nan 8.250 nan 0.000 0.439 180 K N -0.070 120.424 120.400 0.156 0.000 2.147 180 K HA -0.059 4.262 4.320 0.002 0.000 0.205 180 K C 2.072 178.757 176.600 0.142 0.000 1.049 180 K CA 1.184 57.559 56.287 0.147 0.000 0.936 180 K CB -0.176 32.416 32.500 0.152 0.000 0.722 180 K HN 0.291 nan 8.250 nan 0.000 0.446 181 A N 0.522 123.420 122.820 0.130 0.000 1.929 181 A HA -0.067 4.254 4.320 0.002 0.000 0.216 181 A C 1.848 179.429 177.584 -0.004 0.000 1.176 181 A CA 0.925 52.989 52.037 0.045 0.000 0.628 181 A CB -0.488 18.482 19.000 -0.049 0.000 0.816 181 A HN 0.151 nan 8.150 nan 0.000 0.444 182 F N 0.405 120.431 119.950 0.126 0.000 2.325 182 F HA -0.031 4.494 4.527 -0.002 0.000 0.299 182 F C 2.401 178.268 175.800 0.113 0.000 1.090 182 F CA 1.197 59.292 58.000 0.158 0.000 1.392 182 F CB 0.083 39.158 39.000 0.125 0.000 1.053 182 F HN 0.199 nan 8.300 nan 0.000 0.521 183 E N 0.144 120.478 120.200 0.223 0.000 2.107 183 E HA -0.139 4.212 4.350 0.002 0.000 0.191 183 E C 2.116 178.766 176.600 0.084 0.000 0.982 183 E CA 0.724 57.198 56.400 0.123 0.000 0.809 183 E CB -0.191 29.570 29.700 0.101 0.000 0.756 183 E HN 0.393 nan 8.360 nan 0.000 0.459 184 E N 0.284 120.554 120.200 0.117 0.000 2.106 184 E HA -0.128 4.223 4.350 0.002 0.000 0.192 184 E C 1.904 178.516 176.600 0.020 0.000 0.984 184 E CA 0.422 56.909 56.400 0.145 0.000 0.806 184 E CB -0.379 29.471 29.700 0.249 0.000 0.750 184 E HN 0.308 nan 8.360 nan 0.000 0.458 185 F N 1.776 121.526 119.950 -0.333 0.000 2.146 185 F HA -0.207 4.321 4.527 0.002 0.000 0.298 185 F C 2.520 178.080 175.800 -0.400 0.000 1.096 185 F CA 1.381 58.897 58.000 -0.808 0.000 1.275 185 F CB 0.159 38.850 39.000 -0.514 0.000 1.008 185 F HN -0.071 nan 8.300 nan 0.000 0.480 186 K N 1.001 121.247 120.400 -0.256 0.000 2.148 186 K HA -0.226 4.095 4.320 0.002 0.000 0.204 186 K C 2.215 178.669 176.600 -0.244 0.000 1.050 186 K CA 1.376 57.480 56.287 -0.304 0.000 0.942 186 K CB -0.246 32.176 32.500 -0.129 0.000 0.724 186 K HN 0.199 nan 8.250 nan 0.000 0.446 187 K N 0.119 120.437 120.400 -0.137 0.000 2.057 187 K HA -0.190 4.132 4.320 0.002 0.000 0.207 187 K C 2.029 178.565 176.600 -0.107 0.000 1.049 187 K CA 1.601 57.839 56.287 -0.081 0.000 0.931 187 K CB -0.283 32.220 32.500 0.004 0.000 0.714 187 K HN 0.255 nan 8.250 nan 0.000 0.440 188 F N 1.633 121.420 119.950 -0.272 0.000 2.134 188 F HA -0.185 4.339 4.527 -0.005 0.000 0.299 188 F C 1.716 177.328 175.800 -0.313 0.000 1.097 188 F CA 1.274 59.121 58.000 -0.255 0.000 1.264 188 F CB -0.175 38.580 39.000 -0.409 0.000 1.001 188 F HN -0.042 nan 8.300 nan 0.000 0.479 189 L N 0.063 120.863 121.223 -0.705 0.000 2.046 189 L HA -0.221 4.121 4.340 0.002 0.000 0.208 189 L C 2.531 179.099 176.870 -0.503 0.000 1.077 189 L CA 1.202 55.595 54.840 -0.745 0.000 0.747 189 L CB -0.741 40.939 42.059 -0.632 0.000 0.896 189 L HN 0.268 nan 8.230 nan 0.000 0.432 190 L N -0.492 120.518 121.223 -0.355 0.000 2.141 190 L HA -0.177 4.165 4.340 0.002 0.000 0.209 190 L C 1.335 178.073 176.870 -0.219 0.000 1.094 190 L CA 0.843 55.539 54.840 -0.240 0.000 0.763 190 L CB -0.296 41.661 42.059 -0.169 0.000 0.908 190 L HN 0.272 nan 8.230 nan 0.000 0.437 191 D N -0.740 119.515 120.400 -0.243 0.000 2.328 191 D HA 0.031 4.672 4.640 0.002 0.000 0.221 191 D C 0.809 176.967 176.300 -0.237 0.000 1.072 191 D CA 0.070 53.959 54.000 -0.184 0.000 0.850 191 D CB 0.071 40.802 40.800 -0.114 0.000 0.922 191 D HN 0.082 nan 8.370 nan 0.000 0.516 192 R N 0.209 120.491 120.500 -0.363 0.000 2.919 192 R HA 0.127 4.469 4.340 0.002 0.000 0.271 192 R C 0.336 176.516 176.300 -0.201 0.000 0.995 192 R CA 0.383 56.258 56.100 -0.375 0.000 1.158 192 R CB 0.435 30.487 30.300 -0.412 0.000 1.071 192 R HN 0.009 nan 8.270 nan 0.000 0.476 193 I N 0.000 120.481 120.570 -0.149 0.000 2.984 193 I HA 0.000 4.171 4.170 0.002 0.000 0.288 193 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 193 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 193 I HN 0.000 nan 8.210 nan 0.000 0.494