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 1tf6_1_A DATA FIRST_RESID 10 DATA SEQUENCE YKRYICSFAD CGAAYNKNWK LQAHLCKHTG EKPFPCKEEG CEKGFTSLHH DATA SEQUENCE LTRHSLTHTG EKNFTCDSDG CDLRFTTKAN MKKHFNRFHN IKICVYVCHF DATA SEQUENCE ENCGKAFKKH NQLKVHQFSH TQQLPYECPH EGCDKRFSLP SRLKRHEKVH DATA SEQUENCE AGYPCKKDDS CSFVGKTWTL YLKHVAECH 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.876 175.900 -0.041 0.000 1.272 10 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 10 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 11 K N 1.422 121.941 120.400 0.198 0.000 2.701 11 K HA 0.396 4.716 4.320 -0.001 0.000 0.212 11 K C -0.344 176.279 176.600 0.038 0.000 1.035 11 K CA -0.664 55.652 56.287 0.049 0.000 1.048 11 K CB 2.171 34.697 32.500 0.043 0.000 1.234 11 K HN 0.396 nan 8.250 nan 0.000 0.540 12 R N 0.605 120.959 120.500 -0.244 0.000 2.147 12 R HA -0.104 4.235 4.340 -0.001 0.000 0.225 12 R C 0.179 176.325 176.300 -0.257 0.000 1.120 12 R CA 1.624 57.517 56.100 -0.344 0.000 0.891 12 R CB -0.742 29.110 30.300 -0.746 0.000 0.822 12 R HN 0.378 nan 8.270 nan 0.000 0.433 13 Y N 0.535 120.847 120.300 0.020 0.000 2.881 13 Y HA 0.086 4.635 4.550 -0.001 0.000 0.335 13 Y C 0.645 176.585 175.900 0.068 0.000 1.263 13 Y CA 0.051 58.183 58.100 0.054 0.000 1.572 13 Y CB -0.360 38.136 38.460 0.061 0.000 1.237 13 Y HN 0.237 nan 8.280 nan 0.000 0.568 14 I N 1.513 122.196 120.570 0.188 0.000 2.802 14 I HA 0.509 4.679 4.170 -0.001 0.000 0.298 14 I C -0.519 175.679 176.117 0.134 0.000 1.176 14 I CA -1.245 60.121 61.300 0.109 0.000 1.025 14 I CB 1.302 39.327 38.000 0.040 0.000 1.243 14 I HN 0.728 nan 8.210 nan 0.000 0.424 15 C N 3.635 122.999 119.300 0.107 0.000 2.624 15 C HA 0.067 4.527 4.460 -0.001 0.000 0.396 15 C C 1.837 176.918 174.990 0.151 0.000 1.305 15 C CA 1.104 60.227 59.018 0.175 0.000 1.728 15 C CB -0.263 27.600 27.740 0.206 0.000 2.628 15 C HN 0.914 nan 8.230 nan 0.000 0.622 16 S N 2.159 117.960 115.700 0.167 0.000 2.492 16 S HA 0.183 4.653 4.470 -0.001 0.000 0.218 16 S C 0.151 174.738 174.600 -0.023 0.000 1.016 16 S CA 0.172 58.404 58.200 0.053 0.000 0.916 16 S CB -0.088 63.110 63.200 -0.004 0.000 0.791 16 S HN 0.649 nan 8.310 nan 0.000 0.513 17 F N 2.182 122.099 119.950 -0.055 0.000 2.382 17 F HA 0.578 5.104 4.527 -0.001 0.000 0.331 17 F C 0.764 176.605 175.800 0.067 0.000 1.121 17 F CA -1.262 56.751 58.000 0.021 0.000 1.183 17 F CB 0.320 39.369 39.000 0.081 0.000 1.207 17 F HN -0.024 nan 8.300 nan 0.000 0.555 18 A N 1.543 124.492 122.820 0.214 0.000 2.310 18 A HA 0.591 4.910 4.320 -0.001 0.000 0.299 18 A C 0.053 177.745 177.584 0.180 0.000 1.147 18 A CA -0.027 52.098 52.037 0.147 0.000 0.818 18 A CB 0.471 19.521 19.000 0.084 0.000 1.096 18 A HN 0.906 nan 8.150 nan 0.000 0.495 19 D N -0.530 119.952 120.400 0.137 0.000 1.827 19 D HA -0.214 4.425 4.640 -0.001 0.000 0.210 19 D C 1.260 177.639 176.300 0.132 0.000 1.216 19 D CA 1.542 55.613 54.000 0.118 0.000 1.334 19 D CB -1.603 39.268 40.800 0.119 0.000 1.400 19 D HN 0.771 nan 8.370 nan 0.000 0.649 20 C N 1.034 120.457 119.300 0.205 0.000 2.413 20 C HA 0.228 4.688 4.460 -0.001 0.000 0.278 20 C C 2.536 177.604 174.990 0.130 0.000 1.224 20 C CA 2.820 61.978 59.018 0.233 0.000 1.732 20 C CB -1.337 26.663 27.740 0.433 0.000 2.050 20 C HN 1.163 nan 8.230 nan 0.000 0.463 21 G N -0.021 108.836 108.800 0.094 0.000 2.212 21 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.266 21 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.266 21 G C 0.437 175.303 174.900 -0.057 0.000 0.978 21 G CA 0.747 45.859 45.100 0.019 0.000 0.632 21 G HN 1.583 nan 8.290 nan 0.000 0.537 22 A N -0.247 122.515 122.820 -0.097 0.000 2.475 22 A HA 0.779 5.099 4.320 -0.001 0.000 0.239 22 A C 0.758 178.129 177.584 -0.356 0.000 1.087 22 A CA 1.413 53.260 52.037 -0.316 0.000 0.779 22 A CB 0.440 19.104 19.000 -0.560 0.000 1.036 22 A HN 2.373 nan 8.150 nan 0.000 0.506 23 A N 0.022 122.456 122.820 -0.644 0.000 2.577 23 A HA 0.648 4.967 4.320 -0.001 0.000 0.297 23 A C -1.396 175.743 177.584 -0.740 0.000 1.060 23 A CA -0.477 51.297 52.037 -0.439 0.000 0.697 23 A CB 0.690 19.572 19.000 -0.197 0.000 1.281 23 A HN 0.917 nan 8.150 nan 0.000 0.402 24 Y N 1.235 121.527 120.300 -0.015 0.000 2.576 24 Y HA 0.491 5.041 4.550 -0.001 0.000 0.346 24 Y C 0.911 176.841 175.900 0.051 0.000 1.018 24 Y CA -0.984 57.091 58.100 -0.041 0.000 1.050 24 Y CB 1.932 40.307 38.460 -0.140 0.000 1.280 24 Y HN 0.728 nan 8.280 nan 0.000 0.474 25 N N 1.387 120.170 118.700 0.139 0.000 2.558 25 N HA 0.212 4.952 4.740 -0.001 0.000 0.281 25 N C -1.023 174.559 175.510 0.120 0.000 1.219 25 N CA -0.261 52.862 53.050 0.122 0.000 0.942 25 N CB 0.334 38.839 38.487 0.030 0.000 1.241 25 N HN 0.473 nan 8.380 nan 0.000 0.511 26 K N 0.404 120.859 120.400 0.091 0.000 2.535 26 K HA 0.089 4.408 4.320 -0.001 0.000 0.310 26 K C 0.133 176.334 176.600 -0.665 0.000 1.178 26 K CA -0.384 55.739 56.287 -0.274 0.000 1.052 26 K CB 0.227 32.431 32.500 -0.494 0.000 1.364 26 K HN 0.020 nan 8.250 nan 0.000 0.475 27 N N 2.875 120.742 118.700 -1.388 0.000 2.139 27 N HA -0.251 4.488 4.740 -0.001 0.000 0.199 27 N C 1.406 176.674 175.510 -0.403 0.000 1.003 27 N CA 2.698 55.021 53.050 -1.212 0.000 0.892 27 N CB -0.029 37.857 38.487 -1.001 0.000 1.039 27 N HN 0.793 nan 8.380 nan 0.000 0.461 28 W N 0.867 121.987 121.300 -0.300 0.000 2.342 28 W HA -0.158 4.502 4.660 -0.001 0.000 0.297 28 W C 1.201 177.606 176.519 -0.190 0.000 1.213 28 W CA 0.660 57.902 57.345 -0.172 0.000 1.251 28 W CB -0.616 28.775 29.460 -0.115 0.000 1.136 28 W HN 0.037 nan 8.180 nan 0.000 0.526 29 K N 1.261 121.111 120.400 -0.916 0.000 2.009 29 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 29 K C 2.318 178.339 176.600 -0.965 0.000 1.049 29 K CA 1.737 57.335 56.287 -1.148 0.000 0.929 29 K CB -1.077 30.717 32.500 -1.177 0.000 0.714 29 K HN 0.308 nan 8.250 nan 0.000 0.440 30 L N 1.454 122.273 121.223 -0.673 0.000 2.012 30 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 30 L C 2.517 179.343 176.870 -0.074 0.000 1.073 30 L CA 1.452 56.127 54.840 -0.274 0.000 0.748 30 L CB -0.209 41.929 42.059 0.133 0.000 0.891 30 L HN 0.175 nan 8.230 nan 0.000 0.431 31 Q N -0.025 119.749 119.800 -0.043 0.000 2.152 31 Q HA -0.223 4.116 4.340 -0.001 0.000 0.206 31 Q C 2.160 178.216 176.000 0.094 0.000 0.985 31 Q CA 2.054 57.894 55.803 0.060 0.000 0.863 31 Q CB -0.611 28.183 28.738 0.093 0.000 0.904 31 Q HN 0.689 nan 8.270 nan 0.000 0.422 32 A N -0.954 121.918 122.820 0.088 0.000 1.930 32 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 32 A C 1.945 179.580 177.584 0.086 0.000 1.176 32 A CA 1.580 53.694 52.037 0.128 0.000 0.632 32 A CB -0.746 18.364 19.000 0.184 0.000 0.819 32 A HN 0.570 nan 8.150 nan 0.000 0.445 33 H N -0.076 118.946 119.070 -0.080 0.000 2.353 33 H HA -0.030 4.525 4.556 -0.001 0.000 0.300 33 H C 1.746 177.149 175.328 0.126 0.000 1.090 33 H CA 1.840 57.902 56.048 0.023 0.000 1.327 33 H CB -0.267 29.509 29.762 0.024 0.000 1.383 33 H HN 0.328 nan 8.280 nan 0.000 0.508 34 L N -0.294 120.970 121.223 0.067 0.000 1.990 34 L HA -0.279 4.061 4.340 -0.001 0.000 0.213 34 L C 2.552 179.427 176.870 0.009 0.000 1.072 34 L CA 1.598 56.451 54.840 0.022 0.000 0.755 34 L CB -0.672 41.456 42.059 0.114 0.000 0.889 34 L HN 0.530 nan 8.230 nan 0.000 0.432 35 C N -0.634 118.690 119.300 0.040 0.000 2.401 35 C HA -0.208 4.251 4.460 -0.001 0.000 0.286 35 C C 2.730 177.717 174.990 -0.006 0.000 1.332 35 C CA 0.803 59.844 59.018 0.039 0.000 1.795 35 C CB -1.052 26.732 27.740 0.074 0.000 1.922 35 C HN 0.430 nan 8.230 nan 0.000 0.520 36 K N 0.195 120.563 120.400 -0.054 0.000 2.001 36 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 36 K C 2.109 178.607 176.600 -0.169 0.000 1.048 36 K CA 1.281 57.499 56.287 -0.116 0.000 0.932 36 K CB -0.324 32.068 32.500 -0.181 0.000 0.715 36 K HN 0.630 nan 8.250 nan 0.000 0.437 37 H N -0.225 118.619 119.070 -0.376 0.000 2.267 37 H HA -0.126 4.430 4.556 -0.001 0.000 0.297 37 H C 2.155 177.316 175.328 -0.279 0.000 1.080 37 H CA 2.014 57.760 56.048 -0.503 0.000 1.278 37 H CB -0.352 28.794 29.762 -1.027 0.000 1.365 37 H HN 0.460 nan 8.280 nan 0.000 0.489 38 T N -1.567 112.995 114.554 0.013 0.000 2.564 38 T HA 0.021 4.370 4.350 -0.001 0.000 0.259 38 T C 1.675 176.383 174.700 0.013 0.000 1.087 38 T CA 1.273 63.410 62.100 0.061 0.000 1.184 38 T CB -0.681 68.242 68.868 0.092 0.000 0.864 38 T HN 0.601 nan 8.240 nan 0.000 0.403 39 G N 1.428 110.229 108.800 0.002 0.000 2.247 39 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.111 39 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.111 39 G C -0.450 174.448 174.900 -0.003 0.000 1.045 39 G CA -0.389 44.703 45.100 -0.014 0.000 0.715 39 G HN 0.617 nan 8.290 nan 0.000 0.485 40 E N 0.159 120.366 120.200 0.011 0.000 2.314 40 E HA 0.454 4.803 4.350 -0.001 0.000 0.262 40 E C 0.212 176.820 176.600 0.014 0.000 1.093 40 E CA -0.488 55.919 56.400 0.011 0.000 0.908 40 E CB 0.788 30.499 29.700 0.017 0.000 1.091 40 E HN 0.348 nan 8.360 nan 0.000 0.425 41 K N 1.740 122.141 120.400 0.002 0.000 2.961 41 K HA 0.243 4.562 4.320 -0.001 0.000 0.187 41 K C -2.355 174.238 176.600 -0.011 0.000 1.110 41 K CA -1.404 54.894 56.287 0.018 0.000 0.968 41 K CB 1.020 33.519 32.500 -0.001 0.000 1.287 41 K HN 0.134 nan 8.250 nan 0.000 0.578 42 P HA -0.123 nan 4.420 nan 0.000 0.224 42 P C -0.575 176.287 177.300 -0.730 0.000 1.142 42 P CA 0.994 63.863 63.100 -0.384 0.000 0.778 42 P CB -0.000 31.475 31.700 -0.375 0.000 0.764 43 F N -0.783 119.219 119.950 0.087 0.000 2.931 43 F HA 0.350 4.876 4.527 -0.001 0.000 0.375 43 F C -2.587 173.310 175.800 0.162 0.000 1.243 43 F CA -2.413 55.653 58.000 0.110 0.000 1.206 43 F CB 1.307 40.380 39.000 0.122 0.000 1.643 43 F HN -0.201 nan 8.300 nan 0.000 0.593 44 P HA 0.292 nan 4.420 nan 0.000 0.283 44 P C -0.198 177.196 177.300 0.156 0.000 1.278 44 P CA -0.541 62.651 63.100 0.154 0.000 0.834 44 P CB 1.580 33.319 31.700 0.066 0.000 1.150 45 C N 0.555 119.931 119.300 0.126 0.000 2.470 45 C HA 0.347 4.806 4.460 -0.001 0.000 0.350 45 C C 0.651 175.695 174.990 0.089 0.000 1.341 45 C CA -0.015 59.095 59.018 0.152 0.000 2.440 45 C CB -0.875 27.019 27.740 0.258 0.000 2.295 45 C HN 0.424 nan 8.230 nan 0.000 0.645 46 K N 2.611 123.044 120.400 0.055 0.000 2.901 46 K HA 0.387 4.706 4.320 -0.001 0.000 0.199 46 K C -1.023 175.540 176.600 -0.060 0.000 1.140 46 K CA 0.200 56.490 56.287 0.004 0.000 1.030 46 K CB 0.098 32.605 32.500 0.011 0.000 1.437 46 K HN 0.696 nan 8.250 nan 0.000 0.552 47 E N -0.088 120.064 120.200 -0.080 0.000 2.400 47 E HA 0.150 4.499 4.350 -0.001 0.000 0.285 47 E C -0.933 175.633 176.600 -0.057 0.000 1.005 47 E CA -0.841 55.478 56.400 -0.134 0.000 0.816 47 E CB 0.856 30.337 29.700 -0.366 0.000 1.220 47 E HN -0.046 nan 8.360 nan 0.000 0.426 48 E N 0.143 120.328 120.200 -0.026 0.000 2.455 48 E HA 0.289 4.639 4.350 -0.001 0.000 0.259 48 E C 1.326 177.957 176.600 0.052 0.000 1.245 48 E CA 2.060 58.468 56.400 0.014 0.000 1.013 48 E CB 0.132 29.839 29.700 0.011 0.000 0.978 48 E HN 0.844 nan 8.360 nan 0.000 0.479 49 G N -0.139 108.697 108.800 0.060 0.000 2.412 49 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.252 49 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.252 49 G C 0.448 175.420 174.900 0.119 0.000 1.038 49 G CA 0.489 45.638 45.100 0.083 0.000 0.628 49 G HN 0.676 nan 8.290 nan 0.000 0.531 50 C N 0.895 120.294 119.300 0.166 0.000 2.273 50 C HA 0.781 5.240 4.460 -0.001 0.000 0.328 50 C C 1.045 176.109 174.990 0.124 0.000 1.275 50 C CA -0.039 59.113 59.018 0.224 0.000 1.704 50 C CB 1.202 29.254 27.740 0.521 0.000 2.326 50 C HN 0.474 nan 8.230 nan 0.000 0.517 51 E N 2.408 122.650 120.200 0.070 0.000 2.624 51 E HA 0.195 4.544 4.350 -0.001 0.000 0.210 51 E C 0.105 176.681 176.600 -0.041 0.000 0.997 51 E CA -0.024 56.385 56.400 0.016 0.000 0.999 51 E CB 0.068 29.769 29.700 0.003 0.000 1.040 51 E HN 0.530 nan 8.360 nan 0.000 0.469 52 K N 0.370 120.736 120.400 -0.058 0.000 2.412 52 K HA 0.284 4.604 4.320 -0.001 0.000 0.281 52 K C 0.319 176.740 176.600 -0.298 0.000 1.027 52 K CA 0.124 56.273 56.287 -0.230 0.000 0.989 52 K CB 1.034 33.373 32.500 -0.268 0.000 0.935 52 K HN 0.211 nan 8.250 nan 0.000 0.475 53 G N 1.735 110.245 108.800 -0.484 0.000 2.568 53 G HA2 0.798 4.757 3.960 -0.001 0.000 0.313 53 G HA3 0.798 4.757 3.960 -0.001 0.000 0.313 53 G C -1.158 173.319 174.900 -0.706 0.000 1.227 53 G CA -0.482 44.417 45.100 -0.334 0.000 0.979 53 G HN 0.387 nan 8.290 nan 0.000 0.486 54 F N -2.027 117.985 119.950 0.104 0.000 2.923 54 F HA 0.534 5.060 4.527 -0.001 0.000 0.323 54 F C 0.489 176.470 175.800 0.301 0.000 1.189 54 F CA -0.525 57.569 58.000 0.157 0.000 0.930 54 F CB 2.235 41.303 39.000 0.112 0.000 1.414 54 F HN 0.490 nan 8.300 nan 0.000 0.496 55 T N -1.886 112.960 114.554 0.486 0.000 3.571 55 T HA 0.498 4.848 4.350 -0.001 0.000 0.292 55 T C -0.652 174.089 174.700 0.069 0.000 0.994 55 T CA -0.328 62.030 62.100 0.431 0.000 0.996 55 T CB 0.167 69.208 68.868 0.288 0.000 1.185 55 T HN 0.725 nan 8.240 nan 0.000 0.482 56 S N 1.068 116.337 115.700 -0.717 0.000 2.583 56 S HA 0.321 4.790 4.470 -0.001 0.000 0.294 56 S C 0.277 173.821 174.600 -1.761 0.000 1.121 56 S CA -0.918 56.557 58.200 -1.210 0.000 0.910 56 S CB 0.307 63.025 63.200 -0.804 0.000 1.102 56 S HN 0.322 nan 8.310 nan 0.000 0.451 57 L N 3.084 123.318 121.223 -1.648 0.000 2.549 57 L HA 0.173 4.513 4.340 -0.001 0.000 0.230 57 L C 1.857 178.501 176.870 -0.377 0.000 1.162 57 L CA 1.777 56.171 54.840 -0.745 0.000 0.834 57 L CB -1.068 40.910 42.059 -0.135 0.000 0.947 57 L HN 0.878 nan 8.230 nan 0.000 0.452 58 H N -1.100 117.664 119.070 -0.509 0.000 2.604 58 H HA 0.073 4.629 4.556 -0.001 0.000 0.273 58 H C 1.845 177.027 175.328 -0.244 0.000 0.971 58 H CA 0.799 56.657 56.048 -0.316 0.000 1.249 58 H CB -0.145 29.438 29.762 -0.298 0.000 1.449 58 H HN 0.443 nan 8.280 nan 0.000 0.512 59 H N -0.732 117.893 119.070 -0.741 0.000 2.556 59 H HA 0.012 4.568 4.556 -0.001 0.000 0.268 59 H C 1.251 175.802 175.328 -1.295 0.000 0.996 59 H CA 0.337 55.865 56.048 -0.866 0.000 1.157 59 H CB 0.662 30.152 29.762 -0.454 0.000 1.355 59 H HN 0.252 nan 8.280 nan 0.000 0.597 60 L N 0.251 121.039 121.223 -0.725 0.000 2.200 60 L HA -0.043 4.296 4.340 -0.001 0.000 0.200 60 L C 2.321 179.035 176.870 -0.260 0.000 1.072 60 L CA 1.341 55.849 54.840 -0.554 0.000 0.787 60 L CB -0.700 41.273 42.059 -0.144 0.000 0.957 60 L HN 0.134 nan 8.230 nan 0.000 0.459 61 T N -0.080 114.359 114.554 -0.192 0.000 2.622 61 T HA -0.296 4.053 4.350 -0.001 0.000 0.266 61 T C 1.912 176.564 174.700 -0.081 0.000 1.047 61 T CA 1.654 63.708 62.100 -0.077 0.000 1.159 61 T CB -0.781 68.075 68.868 -0.020 0.000 0.863 61 T HN 0.480 nan 8.240 nan 0.000 0.422 62 R N 1.434 121.840 120.500 -0.156 0.000 2.211 62 R HA -0.242 4.098 4.340 -0.001 0.000 0.240 62 R C 2.258 178.513 176.300 -0.075 0.000 1.144 62 R CA 2.117 58.152 56.100 -0.108 0.000 0.992 62 R CB -0.781 29.407 30.300 -0.188 0.000 0.869 62 R HN 0.704 nan 8.270 nan 0.000 0.462 63 H N 0.248 119.187 119.070 -0.219 0.000 2.525 63 H HA 0.171 4.727 4.556 -0.001 0.000 0.275 63 H C 1.595 176.927 175.328 0.006 0.000 0.984 63 H CA 1.290 57.281 56.048 -0.095 0.000 1.264 63 H CB 0.279 29.980 29.762 -0.100 0.000 1.432 63 H HN 0.255 nan 8.280 nan 0.000 0.549 64 S N 1.579 117.284 115.700 0.009 0.000 2.354 64 S HA -0.202 4.267 4.470 -0.001 0.000 0.219 64 S C 2.122 176.697 174.600 -0.043 0.000 1.035 64 S CA 1.523 59.735 58.200 0.019 0.000 1.037 64 S CB -0.744 62.480 63.200 0.040 0.000 0.956 64 S HN 0.585 nan 8.310 nan 0.000 0.428 65 L N 2.066 123.265 121.223 -0.041 0.000 2.369 65 L HA -0.127 4.212 4.340 -0.001 0.000 0.220 65 L C 2.290 179.123 176.870 -0.062 0.000 1.119 65 L CA 1.783 56.599 54.840 -0.039 0.000 0.780 65 L CB -1.961 40.082 42.059 -0.028 0.000 0.906 65 L HN 0.506 nan 8.230 nan 0.000 0.442 66 T N -4.244 110.233 114.554 -0.129 0.000 2.976 66 T HA -0.109 4.240 4.350 -0.001 0.000 0.257 66 T C 1.806 176.395 174.700 -0.186 0.000 1.051 66 T CA 0.575 62.570 62.100 -0.175 0.000 1.141 66 T CB -0.634 68.076 68.868 -0.264 0.000 0.881 66 T HN 0.457 nan 8.240 nan 0.000 0.461 67 H N 1.170 120.114 119.070 -0.209 0.000 2.568 67 H HA 0.121 4.677 4.556 -0.001 0.000 0.275 67 H C 2.076 177.363 175.328 -0.069 0.000 1.028 67 H CA 1.402 57.372 56.048 -0.130 0.000 1.173 67 H CB 0.118 29.817 29.762 -0.105 0.000 1.335 67 H HN 0.720 nan 8.280 nan 0.000 0.614 68 T N -3.996 110.574 114.554 0.027 0.000 3.313 68 T HA 0.253 4.602 4.350 -0.001 0.000 0.266 68 T C 1.326 176.018 174.700 -0.012 0.000 0.987 68 T CA 0.955 63.063 62.100 0.013 0.000 1.086 68 T CB 0.453 69.324 68.868 0.005 0.000 1.159 68 T HN 0.270 nan 8.240 nan 0.000 0.450 69 G N 2.453 111.236 108.800 -0.028 0.000 2.186 69 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.130 69 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.130 69 G C -0.403 174.479 174.900 -0.030 0.000 1.031 69 G CA -0.054 45.026 45.100 -0.033 0.000 0.697 69 G HN 0.755 nan 8.290 nan 0.000 0.494 70 E N -0.293 119.890 120.200 -0.028 0.000 2.392 70 E HA 0.522 4.871 4.350 -0.001 0.000 0.259 70 E C -0.170 176.418 176.600 -0.020 0.000 1.108 70 E CA -0.134 56.249 56.400 -0.028 0.000 0.916 70 E CB 1.035 30.716 29.700 -0.032 0.000 0.989 70 E HN 0.053 nan 8.360 nan 0.000 0.432 71 K N 1.405 121.792 120.400 -0.022 0.000 2.992 71 K HA 0.198 4.518 4.320 -0.001 0.000 0.178 71 K C -0.421 176.175 176.600 -0.006 0.000 1.122 71 K CA -0.191 56.097 56.287 0.001 0.000 0.926 71 K CB -0.098 32.389 32.500 -0.022 0.000 1.121 71 K HN 0.279 nan 8.250 nan 0.000 0.610 72 N N 0.553 119.223 118.700 -0.050 0.000 2.457 72 N HA 0.003 4.742 4.740 -0.001 0.000 0.180 72 N C -0.342 175.069 175.510 -0.165 0.000 1.050 72 N CA 0.586 53.547 53.050 -0.148 0.000 0.906 72 N CB 0.068 38.395 38.487 -0.265 0.000 0.968 72 N HN 0.218 nan 8.380 nan 0.000 0.445 73 F N 0.591 120.574 119.950 0.055 0.000 2.425 73 F HA 0.400 4.927 4.527 -0.001 0.000 0.331 73 F C 0.999 176.881 175.800 0.136 0.000 1.085 73 F CA -1.176 56.875 58.000 0.084 0.000 1.028 73 F CB 1.240 40.298 39.000 0.097 0.000 1.177 73 F HN -0.219 nan 8.300 nan 0.000 0.487 74 T N -1.544 113.264 114.554 0.423 0.000 2.926 74 T HA 0.354 4.703 4.350 -0.001 0.000 0.289 74 T C -0.736 174.166 174.700 0.336 0.000 1.054 74 T CA -0.971 61.329 62.100 0.333 0.000 1.015 74 T CB 1.287 70.274 68.868 0.198 0.000 1.167 74 T HN 0.778 nan 8.240 nan 0.000 0.526 75 C N 2.665 122.204 119.300 0.398 0.000 2.252 75 C HA 0.321 4.781 4.460 -0.001 0.000 0.342 75 C C -0.040 175.060 174.990 0.183 0.000 1.110 75 C CA -0.817 58.409 59.018 0.346 0.000 1.581 75 C CB -2.325 25.805 27.740 0.649 0.000 2.087 75 C HN 0.726 nan 8.230 nan 0.000 0.500 76 D N 4.927 125.360 120.400 0.057 0.000 2.483 76 D HA 0.175 4.814 4.640 -0.001 0.000 0.261 76 D C 0.523 176.820 176.300 -0.004 0.000 1.318 76 D CA 1.035 55.012 54.000 -0.038 0.000 1.201 76 D CB 0.041 40.735 40.800 -0.176 0.000 1.127 76 D HN 0.871 nan 8.370 nan 0.000 0.519 77 S N 0.537 116.265 115.700 0.047 0.000 2.565 77 S HA 0.365 4.835 4.470 -0.001 0.000 0.269 77 S C -1.383 173.179 174.600 -0.064 0.000 1.153 77 S CA -1.158 57.045 58.200 0.004 0.000 0.835 77 S CB 2.239 65.151 63.200 -0.480 0.000 1.122 77 S HN -0.060 nan 8.310 nan 0.000 0.462 78 D N 0.194 120.553 120.400 -0.068 0.000 2.317 78 D HA 0.671 5.310 4.640 -0.001 0.000 0.234 78 D C 1.123 177.415 176.300 -0.013 0.000 1.112 78 D CA 1.385 55.371 54.000 -0.023 0.000 0.840 78 D CB 0.915 41.716 40.800 0.003 0.000 1.078 78 D HN 1.128 nan 8.370 nan 0.000 0.486 79 G N 2.347 111.152 108.800 0.008 0.000 2.659 79 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.202 79 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.202 79 G C 0.317 175.241 174.900 0.040 0.000 1.186 79 G CA -0.099 45.023 45.100 0.036 0.000 0.783 79 G HN 0.751 nan 8.290 nan 0.000 0.521 80 C N 2.006 121.342 119.300 0.060 0.000 2.330 80 C HA 0.812 5.272 4.460 -0.001 0.000 0.344 80 C C 1.003 176.026 174.990 0.055 0.000 1.273 80 C CA 0.348 59.407 59.018 0.067 0.000 1.879 80 C CB 0.896 28.747 27.740 0.184 0.000 2.376 80 C HN 0.463 nan 8.230 nan 0.000 0.534 81 D N 2.535 122.947 120.400 0.021 0.000 2.454 81 D HA 0.070 4.710 4.640 -0.001 0.000 0.219 81 D C 0.866 177.165 176.300 -0.002 0.000 1.081 81 D CA 0.064 54.076 54.000 0.020 0.000 0.867 81 D CB -0.154 40.645 40.800 -0.001 0.000 1.054 81 D HN 0.660 nan 8.370 nan 0.000 0.500 82 L N 3.880 125.063 121.223 -0.066 0.000 2.806 82 L HA -0.124 4.216 4.340 -0.001 0.000 0.282 82 L C 0.739 177.474 176.870 -0.224 0.000 1.166 82 L CA 0.211 54.930 54.840 -0.203 0.000 0.969 82 L CB 0.237 42.096 42.059 -0.332 0.000 1.304 82 L HN -0.055 nan 8.230 nan 0.000 0.474 83 R N 4.290 124.674 120.500 -0.193 0.000 2.577 83 R HA 0.463 4.802 4.340 -0.001 0.000 0.269 83 R C -0.982 175.147 176.300 -0.285 0.000 1.084 83 R CA -0.428 55.644 56.100 -0.048 0.000 1.163 83 R CB 0.485 30.795 30.300 0.016 0.000 1.100 83 R HN 0.279 nan 8.270 nan 0.000 0.547 84 F N -1.473 118.521 119.950 0.073 0.000 2.631 84 F HA 0.247 4.773 4.527 -0.001 0.000 0.328 84 F C 1.826 177.704 175.800 0.129 0.000 1.067 84 F CA -0.808 57.238 58.000 0.076 0.000 0.969 84 F CB 1.696 40.739 39.000 0.071 0.000 1.332 84 F HN 0.672 nan 8.300 nan 0.000 0.490 85 T N -1.523 113.208 114.554 0.295 0.000 2.985 85 T HA 0.088 4.437 4.350 -0.001 0.000 0.266 85 T C 0.372 175.258 174.700 0.311 0.000 1.076 85 T CA 1.423 63.654 62.100 0.219 0.000 1.135 85 T CB -0.372 68.576 68.868 0.133 0.000 0.890 85 T HN 0.606 nan 8.240 nan 0.000 0.480 86 T N -0.510 114.234 114.554 0.317 0.000 2.864 86 T HA 0.440 4.790 4.350 -0.001 0.000 0.299 86 T C 0.266 174.910 174.700 -0.094 0.000 1.166 86 T CA -1.009 61.254 62.100 0.271 0.000 1.007 86 T CB 2.655 71.608 68.868 0.140 0.000 1.219 86 T HN -0.042 nan 8.240 nan 0.000 0.506 87 K N 0.773 120.811 120.400 -0.603 0.000 1.997 87 K HA 0.092 4.412 4.320 -0.001 0.000 0.212 87 K C 2.478 178.847 176.600 -0.386 0.000 1.033 87 K CA 1.136 56.892 56.287 -0.885 0.000 0.950 87 K CB -0.821 30.975 32.500 -1.173 0.000 0.751 87 K HN 0.656 nan 8.250 nan 0.000 0.444 88 A N 1.684 124.350 122.820 -0.258 0.000 2.009 88 A HA -0.298 4.021 4.320 -0.001 0.000 0.222 88 A C 1.839 179.354 177.584 -0.114 0.000 1.175 88 A CA 2.413 54.364 52.037 -0.144 0.000 0.651 88 A CB -1.079 17.878 19.000 -0.072 0.000 0.815 88 A HN 0.639 nan 8.150 nan 0.000 0.459 89 N N -0.631 118.008 118.700 -0.100 0.000 2.047 89 N HA -0.177 4.563 4.740 -0.001 0.000 0.193 89 N C 1.866 177.293 175.510 -0.139 0.000 1.055 89 N CA 2.071 55.088 53.050 -0.056 0.000 0.847 89 N CB -0.353 38.144 38.487 0.017 0.000 1.038 89 N HN 0.360 nan 8.380 nan 0.000 0.427 90 M N 1.218 120.674 119.600 -0.240 0.000 2.192 90 M HA -0.232 4.248 4.480 -0.001 0.000 0.259 90 M C 1.817 177.885 176.300 -0.387 0.000 1.071 90 M CA 1.715 56.655 55.300 -0.600 0.000 1.082 90 M CB -0.810 31.473 32.600 -0.528 0.000 1.373 90 M HN 0.286 nan 8.290 nan 0.000 0.408 91 K N 0.474 120.731 120.400 -0.237 0.000 2.173 91 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 91 K C 1.893 178.455 176.600 -0.064 0.000 1.046 91 K CA 1.826 58.023 56.287 -0.149 0.000 0.929 91 K CB -0.116 32.299 32.500 -0.141 0.000 0.720 91 K HN 0.456 nan 8.250 nan 0.000 0.453 92 K N -0.412 119.945 120.400 -0.073 0.000 1.978 92 K HA -0.250 4.070 4.320 -0.001 0.000 0.214 92 K C 2.156 178.777 176.600 0.035 0.000 1.049 92 K CA 1.948 58.230 56.287 -0.008 0.000 0.939 92 K CB -0.520 31.982 32.500 0.003 0.000 0.721 92 K HN 0.382 nan 8.250 nan 0.000 0.441 93 H N 0.572 119.585 119.070 -0.095 0.000 2.268 93 H HA -0.269 4.286 4.556 -0.001 0.000 0.288 93 H C 1.849 177.264 175.328 0.145 0.000 1.088 93 H CA 2.532 58.580 56.048 -0.001 0.000 1.182 93 H CB -0.952 28.683 29.762 -0.212 0.000 1.348 93 H HN 0.224 nan 8.280 nan 0.000 0.499 94 F N 1.454 121.130 119.950 -0.456 0.000 2.039 94 F HA -0.392 4.134 4.527 -0.001 0.000 0.296 94 F C 2.311 178.047 175.800 -0.107 0.000 1.119 94 F CA 2.491 60.343 58.000 -0.248 0.000 1.211 94 F CB -0.746 38.179 39.000 -0.125 0.000 0.956 94 F HN 0.309 nan 8.300 nan 0.000 0.496 95 N N 0.353 119.188 118.700 0.224 0.000 2.192 95 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 95 N C 1.527 177.031 175.510 -0.009 0.000 1.013 95 N CA 1.591 54.714 53.050 0.123 0.000 0.863 95 N CB -0.508 38.040 38.487 0.101 0.000 0.990 95 N HN 0.428 nan 8.380 nan 0.000 0.430 96 R N -1.611 118.877 120.500 -0.020 0.000 2.320 96 R HA 0.175 4.515 4.340 -0.001 0.000 0.211 96 R C 0.427 176.656 176.300 -0.119 0.000 0.931 96 R CA 0.165 56.242 56.100 -0.037 0.000 1.071 96 R CB 0.161 30.488 30.300 0.044 0.000 1.025 96 R HN 0.158 nan 8.270 nan 0.000 0.495 97 F N -2.147 117.577 119.950 -0.377 0.000 1.811 97 F HA 0.162 4.688 4.527 -0.001 0.000 0.232 97 F C 1.984 177.362 175.800 -0.703 0.000 1.232 97 F CA 0.080 57.732 58.000 -0.579 0.000 1.312 97 F CB 0.273 38.791 39.000 -0.802 0.000 1.880 97 F HN -0.104 nan 8.300 nan 0.000 0.287 98 H N -0.210 118.603 119.070 -0.429 0.000 2.276 98 H HA 0.008 4.564 4.556 -0.001 0.000 0.307 98 H C 0.358 175.352 175.328 -0.557 0.000 1.061 98 H CA 0.985 56.630 56.048 -0.672 0.000 1.336 98 H CB -1.156 27.788 29.762 -1.363 0.000 1.396 98 H HN 0.102 nan 8.280 nan 0.000 0.503 99 N N 2.271 120.650 118.700 -0.535 0.000 2.256 99 N HA -0.106 4.634 4.740 -0.001 0.000 0.277 99 N C 0.856 176.361 175.510 -0.009 0.000 1.362 99 N CA -0.383 52.695 53.050 0.046 0.000 0.861 99 N CB 0.317 38.998 38.487 0.323 0.000 1.136 99 N HN 0.134 nan 8.380 nan 0.000 0.492 100 I N 2.395 122.976 120.570 0.018 0.000 1.914 100 I HA -0.149 4.021 4.170 -0.001 0.000 0.144 100 I C 1.882 177.994 176.117 -0.009 0.000 1.450 100 I CA 0.445 61.741 61.300 -0.006 0.000 0.701 100 I CB -0.850 37.157 38.000 0.012 0.000 1.823 100 I HN 0.775 nan 8.210 nan 0.000 1.087 101 K N -1.014 119.376 120.400 -0.017 0.000 4.770 101 K HA -0.277 4.043 4.320 -0.001 0.000 0.417 101 K C 1.258 177.838 176.600 -0.034 0.000 0.474 101 K CA 2.409 58.684 56.287 -0.020 0.000 1.797 101 K CB -1.137 31.364 32.500 0.002 0.000 1.001 101 K HN 0.655 nan 8.250 nan 0.000 0.567 102 I N -0.618 119.931 120.570 -0.035 0.000 3.443 102 I HA 0.054 4.223 4.170 -0.001 0.000 0.277 102 I C 1.223 177.311 176.117 -0.047 0.000 1.169 102 I CA 0.354 61.633 61.300 -0.035 0.000 1.419 102 I CB 0.003 37.986 38.000 -0.028 0.000 1.331 102 I HN 0.175 nan 8.210 nan 0.000 0.458 103 C N 2.815 122.075 119.300 -0.066 0.000 2.694 103 C HA 0.518 4.978 4.460 -0.001 0.000 0.517 103 C C 2.054 177.010 174.990 -0.057 0.000 1.184 103 C CA -1.074 57.902 59.018 -0.071 0.000 1.476 103 C CB -2.054 25.591 27.740 -0.158 0.000 1.743 103 C HN 0.343 nan 8.230 nan 0.000 0.612 104 V N -0.759 119.085 119.914 -0.116 0.000 2.223 104 V HA -0.184 3.936 4.120 -0.001 0.000 0.244 104 V C 1.016 177.024 176.094 -0.143 0.000 1.045 104 V CA 0.959 63.139 62.300 -0.200 0.000 1.000 104 V CB -1.375 30.199 31.823 -0.415 0.000 0.635 104 V HN 0.595 nan 8.190 nan 0.000 0.445 105 Y N 1.287 121.630 120.300 0.071 0.000 2.804 105 Y HA 0.350 4.899 4.550 -0.001 0.000 0.338 105 Y C 0.190 176.171 175.900 0.135 0.000 1.252 105 Y CA 0.354 58.507 58.100 0.088 0.000 1.576 105 Y CB -0.588 37.933 38.460 0.101 0.000 1.223 105 Y HN -0.024 nan 8.280 nan 0.000 0.536 106 V N 3.171 123.245 119.914 0.266 0.000 2.789 106 V HA 0.225 4.344 4.120 -0.001 0.000 0.311 106 V C -0.635 175.688 176.094 0.382 0.000 1.073 106 V CA -1.471 61.027 62.300 0.330 0.000 0.921 106 V CB 2.290 34.358 31.823 0.409 0.000 1.009 106 V HN 0.874 nan 8.190 nan 0.000 0.426 107 C N 4.322 123.872 119.300 0.418 0.000 2.345 107 C HA 0.365 4.824 4.460 -0.001 0.000 0.349 107 C C 1.032 176.262 174.990 0.399 0.000 1.130 107 C CA -0.318 58.921 59.018 0.368 0.000 1.574 107 C CB -1.745 26.280 27.740 0.474 0.000 2.108 107 C HN 0.937 nan 8.230 nan 0.000 0.516 108 H N 4.083 123.236 119.070 0.139 0.000 2.645 108 H HA 0.126 4.681 4.556 -0.001 0.000 0.300 108 H C 0.989 176.430 175.328 0.188 0.000 1.065 108 H CA -0.267 55.863 56.048 0.137 0.000 1.173 108 H CB -0.359 29.464 29.762 0.102 0.000 1.383 108 H HN 0.782 nan 8.280 nan 0.000 0.566 109 F N 1.399 121.387 119.950 0.063 0.000 2.771 109 F HA 0.080 4.606 4.527 -0.001 0.000 0.299 109 F C 0.405 176.229 175.800 0.040 0.000 1.177 109 F CA 0.233 58.225 58.000 -0.013 0.000 1.450 109 F CB -0.438 38.441 39.000 -0.202 0.000 1.114 109 F HN 0.140 nan 8.300 nan 0.000 0.587 110 E N 0.344 120.613 120.200 0.114 0.000 8.353 110 E HA -0.305 4.044 4.350 -0.001 0.000 0.467 110 E C 0.930 177.495 176.600 -0.058 0.000 0.960 110 E CA 0.958 57.357 56.400 -0.002 0.000 1.669 110 E CB -0.658 29.026 29.700 -0.027 0.000 0.996 110 E HN 0.429 nan 8.360 nan 0.000 0.304 111 N N -0.670 118.016 118.700 -0.023 0.000 1.712 111 N HA -0.361 4.378 4.740 -0.001 0.000 0.212 111 N C 1.447 176.987 175.510 0.051 0.000 0.853 111 N CA 2.156 55.195 53.050 -0.018 0.000 4.255 111 N CB -1.572 36.864 38.487 -0.084 0.000 0.684 111 N HN 0.792 nan 8.380 nan 0.000 0.241 112 C N 2.725 122.100 119.300 0.124 0.000 2.435 112 C HA 0.314 4.774 4.460 -0.001 0.000 0.279 112 C C 1.525 176.650 174.990 0.226 0.000 1.321 112 C CA 1.461 60.628 59.018 0.249 0.000 1.752 112 C CB -1.732 26.349 27.740 0.570 0.000 1.959 112 C HN 0.802 nan 8.230 nan 0.000 0.500 113 G N 2.689 111.605 108.800 0.193 0.000 2.432 113 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.215 113 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.215 113 G C -0.209 174.794 174.900 0.173 0.000 0.217 113 G CA 0.730 45.921 45.100 0.151 0.000 1.074 113 G HN 0.820 nan 8.290 nan 0.000 0.486 114 K N 0.204 120.725 120.400 0.200 0.000 2.250 114 K HA 0.933 5.253 4.320 -0.001 0.000 0.261 114 K C -0.033 176.602 176.600 0.059 0.000 1.047 114 K CA -0.134 56.230 56.287 0.128 0.000 0.884 114 K CB 2.054 34.578 32.500 0.040 0.000 1.476 114 K HN 1.376 nan 8.250 nan 0.000 0.445 115 A N 0.067 122.755 122.820 -0.221 0.000 2.564 115 A HA 0.832 5.151 4.320 -0.001 0.000 0.291 115 A C -1.952 175.223 177.584 -0.681 0.000 1.102 115 A CA -0.622 51.295 52.037 -0.200 0.000 0.660 115 A CB 1.070 19.994 19.000 -0.127 0.000 1.283 115 A HN 0.420 nan 8.150 nan 0.000 0.430 116 F N -0.670 119.263 119.950 -0.028 0.000 2.654 116 F HA 0.399 4.925 4.527 -0.001 0.000 0.308 116 F C 1.152 176.994 175.800 0.070 0.000 1.108 116 F CA -0.454 57.522 58.000 -0.039 0.000 0.957 116 F CB 2.404 41.400 39.000 -0.008 0.000 1.309 116 F HN 0.772 nan 8.300 nan 0.000 0.446 117 K N 0.430 120.967 120.400 0.230 0.000 2.103 117 K HA 0.111 4.430 4.320 -0.001 0.000 0.204 117 K C -0.227 176.606 176.600 0.388 0.000 1.052 117 K CA 1.012 57.424 56.287 0.207 0.000 0.945 117 K CB 0.027 32.589 32.500 0.103 0.000 0.722 117 K HN 0.382 nan 8.250 nan 0.000 0.443 118 K N 0.585 121.154 120.400 0.282 0.000 2.156 118 K HA 0.106 4.425 4.320 -0.001 0.000 0.250 118 K C 0.408 176.793 176.600 -0.359 0.000 0.955 118 K CA -0.699 55.631 56.287 0.071 0.000 0.855 118 K CB 1.223 33.718 32.500 -0.008 0.000 1.101 118 K HN 0.017 nan 8.250 nan 0.000 0.434 119 H N 3.128 121.478 119.070 -1.199 0.000 2.326 119 H HA -0.062 4.494 4.556 -0.001 0.000 0.301 119 H C 0.956 175.968 175.328 -0.527 0.000 1.081 119 H CA 1.883 57.172 56.048 -1.265 0.000 1.334 119 H CB 0.192 29.290 29.762 -1.106 0.000 1.385 119 H HN 0.637 nan 8.280 nan 0.000 0.504 120 N N 0.379 118.989 118.700 -0.149 0.000 2.094 120 N HA -0.176 4.564 4.740 -0.001 0.000 0.191 120 N C 1.899 177.194 175.510 -0.358 0.000 1.023 120 N CA 1.160 54.113 53.050 -0.161 0.000 0.857 120 N CB -0.034 38.405 38.487 -0.080 0.000 1.013 120 N HN 0.358 nan 8.380 nan 0.000 0.426 121 Q N 1.116 120.702 119.800 -0.356 0.000 2.112 121 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 121 Q C 2.134 177.535 176.000 -0.997 0.000 0.987 121 Q CA 0.968 56.441 55.803 -0.549 0.000 0.858 121 Q CB -0.653 27.884 28.738 -0.335 0.000 0.905 121 Q HN 0.415 nan 8.270 nan 0.000 0.420 122 L N 0.404 121.206 121.223 -0.700 0.000 2.005 122 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 122 L C 1.893 178.546 176.870 -0.362 0.000 1.072 122 L CA 1.856 56.427 54.840 -0.447 0.000 0.744 122 L CB -0.549 41.450 42.059 -0.101 0.000 0.895 122 L HN -0.037 nan 8.230 nan 0.000 0.433 123 K N -0.131 120.001 120.400 -0.447 0.000 2.071 123 K HA -0.234 4.085 4.320 -0.001 0.000 0.217 123 K C 2.018 178.420 176.600 -0.331 0.000 1.054 123 K CA 2.192 58.269 56.287 -0.351 0.000 0.937 123 K CB -1.025 31.248 32.500 -0.378 0.000 0.719 123 K HN 0.363 nan 8.250 nan 0.000 0.454 124 V N 0.755 120.386 119.914 -0.471 0.000 2.221 124 V HA -0.329 3.790 4.120 -0.001 0.000 0.244 124 V C 2.355 178.335 176.094 -0.190 0.000 1.043 124 V CA 2.504 64.497 62.300 -0.511 0.000 0.996 124 V CB -0.855 30.686 31.823 -0.471 0.000 0.636 124 V HN 0.487 nan 8.190 nan 0.000 0.454 125 H N 0.614 119.541 119.070 -0.238 0.000 2.273 125 H HA -0.317 4.238 4.556 -0.001 0.000 0.284 125 H C 2.256 177.726 175.328 0.237 0.000 1.113 125 H CA 2.783 58.853 56.048 0.038 0.000 1.169 125 H CB -0.807 29.035 29.762 0.133 0.000 1.349 125 H HN 0.544 nan 8.280 nan 0.000 0.484 126 Q N -1.299 118.426 119.800 -0.125 0.000 2.224 126 Q HA -0.234 4.106 4.340 -0.001 0.000 0.213 126 Q C 2.251 178.339 176.000 0.147 0.000 0.998 126 Q CA 1.809 57.544 55.803 -0.115 0.000 0.895 126 Q CB -0.429 28.253 28.738 -0.093 0.000 0.926 126 Q HN 0.465 nan 8.270 nan 0.000 0.417 127 F N 0.715 120.611 119.950 -0.090 0.000 2.333 127 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 127 F C 2.626 178.422 175.800 -0.006 0.000 1.083 127 F CA 1.328 59.294 58.000 -0.058 0.000 1.395 127 F CB -0.573 38.377 39.000 -0.083 0.000 1.056 127 F HN 0.096 nan 8.300 nan 0.000 0.529 128 S N -1.452 114.360 115.700 0.187 0.000 2.507 128 S HA -0.155 4.315 4.470 -0.001 0.000 0.235 128 S C 1.250 175.819 174.600 -0.051 0.000 0.988 128 S CA 0.946 59.186 58.200 0.066 0.000 0.944 128 S CB -0.879 62.368 63.200 0.078 0.000 0.762 128 S HN 0.539 nan 8.310 nan 0.000 0.526 129 H N 1.690 120.757 119.070 -0.004 0.000 2.507 129 H HA 0.265 4.820 4.556 -0.001 0.000 0.294 129 H C 1.163 176.472 175.328 -0.031 0.000 1.064 129 H CA 0.572 56.651 56.048 0.052 0.000 1.138 129 H CB 0.106 29.926 29.762 0.097 0.000 1.515 129 H HN 0.685 nan 8.280 nan 0.000 0.547 130 T N -2.647 111.917 114.554 0.017 0.000 2.586 130 T HA 0.195 4.544 4.350 -0.001 0.000 0.224 130 T C 0.899 175.568 174.700 -0.053 0.000 0.878 130 T CA -0.486 61.564 62.100 -0.083 0.000 1.153 130 T CB 2.145 70.859 68.868 -0.256 0.000 1.777 130 T HN 0.117 nan 8.240 nan 0.000 0.522 131 Q N -0.108 119.639 119.800 -0.088 0.000 2.101 131 Q HA 0.175 4.515 4.340 -0.001 0.000 0.236 131 Q C 0.191 176.156 176.000 -0.057 0.000 0.772 131 Q CA -0.129 55.641 55.803 -0.054 0.000 0.944 131 Q CB 1.105 29.811 28.738 -0.054 0.000 1.171 131 Q HN 0.771 nan 8.270 nan 0.000 0.463 132 Q N 0.240 119.981 119.800 -0.099 0.000 2.195 132 Q HA 0.540 4.879 4.340 -0.001 0.000 0.250 132 Q C -0.489 175.539 176.000 0.047 0.000 0.988 132 Q CA -0.771 54.994 55.803 -0.062 0.000 0.911 132 Q CB 1.566 30.230 28.738 -0.124 0.000 1.258 132 Q HN -0.111 nan 8.270 nan 0.000 0.475 133 L N 1.455 122.752 121.223 0.123 0.000 2.431 133 L HA 0.362 4.701 4.340 -0.001 0.000 0.260 133 L C -1.659 175.463 176.870 0.420 0.000 1.098 133 L CA -2.062 52.908 54.840 0.217 0.000 0.800 133 L CB 0.516 42.652 42.059 0.129 0.000 1.210 133 L HN 0.630 nan 8.230 nan 0.000 0.465 134 P HA -0.102 nan 4.420 nan 0.000 0.196 134 P C -0.234 176.956 177.300 -0.184 0.000 1.065 134 P CA 0.592 63.494 63.100 -0.330 0.000 0.803 134 P CB -0.181 31.145 31.700 -0.623 0.000 0.673 135 Y N 1.589 121.860 120.300 -0.049 0.000 2.833 135 Y HA -0.031 4.519 4.550 -0.001 0.000 0.391 135 Y C 1.485 177.508 175.900 0.206 0.000 1.389 135 Y CA 0.518 58.644 58.100 0.042 0.000 1.817 135 Y CB -1.081 37.405 38.460 0.044 0.000 1.258 135 Y HN 0.174 nan 8.280 nan 0.000 0.488 136 E N 2.948 123.324 120.200 0.294 0.000 2.232 136 E HA 0.238 4.587 4.350 -0.001 0.000 0.264 136 E C -0.723 176.093 176.600 0.360 0.000 0.973 136 E CA -1.005 55.590 56.400 0.325 0.000 0.849 136 E CB 1.815 31.628 29.700 0.187 0.000 1.198 136 E HN 0.577 nan 8.360 nan 0.000 0.407 137 C N 3.965 123.526 119.300 0.436 0.000 2.633 137 C HA 0.281 4.741 4.460 -0.001 0.000 0.415 137 C C -2.119 173.007 174.990 0.227 0.000 1.393 137 C CA -0.978 58.293 59.018 0.422 0.000 1.700 137 C CB -0.455 27.620 27.740 0.558 0.000 2.541 137 C HN 0.368 nan 8.230 nan 0.000 0.603 138 P HA 0.477 nan 4.420 nan 0.000 0.291 138 P C -0.806 176.547 177.300 0.088 0.000 1.378 138 P CA 0.372 63.529 63.100 0.095 0.000 0.853 138 P CB 0.453 32.190 31.700 0.062 0.000 1.002 139 H N -0.973 118.050 119.070 -0.079 0.000 2.891 139 H HA 0.138 4.693 4.556 -0.001 0.000 0.250 139 H C -0.802 174.460 175.328 -0.110 0.000 1.407 139 H CA -0.604 55.358 56.048 -0.142 0.000 1.255 139 H CB 0.771 30.330 29.762 -0.338 0.000 1.811 139 H HN 0.200 nan 8.280 nan 0.000 0.444 140 E N 0.803 121.048 120.200 0.074 0.000 2.343 140 E HA 0.418 4.768 4.350 -0.001 0.000 0.269 140 E C 0.918 177.532 176.600 0.023 0.000 1.047 140 E CA 1.126 57.545 56.400 0.031 0.000 0.874 140 E CB 1.159 30.875 29.700 0.027 0.000 1.033 140 E HN 0.874 nan 8.360 nan 0.000 0.409 141 G N 1.990 110.799 108.800 0.015 0.000 2.562 141 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.250 141 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.250 141 G C 0.882 175.793 174.900 0.018 0.000 1.269 141 G CA 0.144 45.255 45.100 0.017 0.000 0.919 141 G HN 0.940 nan 8.290 nan 0.000 0.574 142 C N -1.795 117.529 119.300 0.040 0.000 5.885 142 C HA -0.408 4.051 4.460 -0.001 0.000 0.328 142 C C 2.345 177.355 174.990 0.032 0.000 2.433 142 C CA 5.103 64.166 59.018 0.074 0.000 2.197 142 C CB -1.487 26.317 27.740 0.107 0.000 3.236 142 C HN 3.210 nan 8.230 nan 0.000 0.260 143 D N -0.847 119.571 120.400 0.030 0.000 2.705 143 D HA -0.260 4.379 4.640 -0.001 0.000 0.187 143 D C -0.034 176.246 176.300 -0.034 0.000 1.015 143 D CA 2.157 56.161 54.000 0.008 0.000 1.030 143 D CB -1.593 39.202 40.800 -0.009 0.000 1.100 143 D HN 0.994 nan 8.370 nan 0.000 0.439 144 K N 1.071 121.429 120.400 -0.069 0.000 2.473 144 K HA 0.038 4.358 4.320 -0.001 0.000 0.277 144 K C 0.351 176.728 176.600 -0.372 0.000 1.052 144 K CA 0.642 56.765 56.287 -0.273 0.000 1.114 144 K CB 0.381 32.654 32.500 -0.378 0.000 0.869 144 K HN 0.304 nan 8.250 nan 0.000 0.481 145 R N 2.392 122.600 120.500 -0.486 0.000 2.797 145 R HA 0.582 4.921 4.340 -0.001 0.000 0.251 145 R C -0.604 175.258 176.300 -0.730 0.000 1.107 145 R CA -0.775 55.126 56.100 -0.332 0.000 1.084 145 R CB 0.844 31.097 30.300 -0.077 0.000 1.205 145 R HN 0.318 nan 8.270 nan 0.000 0.515 146 F N -1.954 118.056 119.950 0.100 0.000 2.715 146 F HA 0.343 4.869 4.527 -0.001 0.000 0.318 146 F C 0.585 176.479 175.800 0.156 0.000 1.141 146 F CA -0.779 57.282 58.000 0.103 0.000 0.950 146 F CB 1.901 40.958 39.000 0.094 0.000 1.374 146 F HN 0.393 nan 8.300 nan 0.000 0.477 147 S N -0.091 115.824 115.700 0.358 0.000 2.612 147 S HA 0.274 4.743 4.470 -0.001 0.000 0.193 147 S C -0.088 174.688 174.600 0.294 0.000 0.898 147 S CA -0.051 58.326 58.200 0.295 0.000 0.872 147 S CB -0.073 63.241 63.200 0.190 0.000 0.843 147 S HN 0.283 nan 8.310 nan 0.000 0.611 148 L N 4.187 125.494 121.223 0.140 0.000 2.530 148 L HA 0.192 4.531 4.340 -0.001 0.000 0.273 148 L C -1.572 175.206 176.870 -0.154 0.000 1.141 148 L CA -1.028 53.799 54.840 -0.021 0.000 0.905 148 L CB -0.589 41.466 42.059 -0.007 0.000 1.202 148 L HN 0.151 nan 8.230 nan 0.000 0.473 149 P HA -0.288 nan 4.420 nan 0.000 0.216 149 P C 1.633 178.752 177.300 -0.301 0.000 1.157 149 P CA 1.943 64.732 63.100 -0.519 0.000 0.880 149 P CB 0.085 31.288 31.700 -0.829 0.000 0.791 150 S N -0.559 114.997 115.700 -0.241 0.000 2.387 150 S HA -0.214 4.256 4.470 -0.001 0.000 0.230 150 S C 2.135 176.633 174.600 -0.170 0.000 1.035 150 S CA 1.084 59.182 58.200 -0.170 0.000 1.014 150 S CB -0.846 62.281 63.200 -0.122 0.000 0.836 150 S HN -0.060 nan 8.310 nan 0.000 0.466 151 R N 1.005 121.405 120.500 -0.166 0.000 2.092 151 R HA 0.218 4.557 4.340 -0.001 0.000 0.231 151 R C 2.403 178.460 176.300 -0.404 0.000 1.119 151 R CA 1.202 57.201 56.100 -0.168 0.000 0.970 151 R CB -1.551 28.724 30.300 -0.042 0.000 0.864 151 R HN 0.631 nan 8.270 nan 0.000 0.440 152 L N 1.200 122.061 121.223 -0.603 0.000 2.027 152 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 152 L C 2.411 178.990 176.870 -0.484 0.000 1.074 152 L CA 1.671 55.875 54.840 -1.060 0.000 0.745 152 L CB -0.314 41.362 42.059 -0.637 0.000 0.898 152 L HN 0.044 nan 8.230 nan 0.000 0.433 153 K N 0.091 120.321 120.400 -0.283 0.000 2.218 153 K HA -0.284 4.036 4.320 -0.001 0.000 0.205 153 K C 2.280 178.786 176.600 -0.157 0.000 1.046 153 K CA 1.728 57.913 56.287 -0.171 0.000 0.933 153 K CB -0.102 32.317 32.500 -0.136 0.000 0.728 153 K HN 0.383 nan 8.250 nan 0.000 0.454 154 R N -0.359 120.040 120.500 -0.169 0.000 2.062 154 R HA -0.175 4.165 4.340 -0.001 0.000 0.229 154 R C 2.438 178.677 176.300 -0.102 0.000 1.128 154 R CA 1.775 57.806 56.100 -0.115 0.000 0.960 154 R CB -0.417 29.832 30.300 -0.085 0.000 0.855 154 R HN 0.337 nan 8.270 nan 0.000 0.432 155 H N 0.994 119.943 119.070 -0.202 0.000 2.421 155 H HA -0.056 4.500 4.556 -0.001 0.000 0.298 155 H C 1.495 176.737 175.328 -0.143 0.000 1.087 155 H CA 2.023 58.000 56.048 -0.117 0.000 1.330 155 H CB -0.022 29.742 29.762 0.002 0.000 1.388 155 H HN 0.316 nan 8.280 nan 0.000 0.526 156 E N 1.216 121.205 120.200 -0.351 0.000 2.147 156 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 156 E C 1.851 178.229 176.600 -0.370 0.000 1.005 156 E CA 1.309 57.522 56.400 -0.311 0.000 0.810 156 E CB -0.169 29.475 29.700 -0.093 0.000 0.736 156 E HN 0.649 nan 8.360 nan 0.000 0.460 157 K N 0.708 120.939 120.400 -0.282 0.000 2.444 157 K HA -0.151 4.168 4.320 -0.001 0.000 0.200 157 K C 2.077 178.499 176.600 -0.296 0.000 1.045 157 K CA 0.945 57.096 56.287 -0.226 0.000 0.934 157 K CB -0.155 32.253 32.500 -0.152 0.000 0.756 157 K HN 0.036 nan 8.250 nan 0.000 0.477 158 V N 1.030 120.639 119.914 -0.508 0.000 2.249 158 V HA -0.160 3.959 4.120 -0.001 0.000 0.239 158 V C 1.163 176.949 176.094 -0.513 0.000 1.038 158 V CA 1.098 63.078 62.300 -0.532 0.000 1.005 158 V CB -0.477 30.924 31.823 -0.703 0.000 0.646 158 V HN 0.378 nan 8.190 nan 0.000 0.455 159 H N 1.840 120.686 119.070 -0.374 0.000 3.198 159 H HA 0.610 5.165 4.556 -0.001 0.000 0.255 159 H C -0.006 175.114 175.328 -0.345 0.000 1.729 159 H CA 0.671 56.448 56.048 -0.451 0.000 1.495 159 H CB -0.509 28.737 29.762 -0.861 0.000 1.807 159 H HN 0.390 nan 8.280 nan 0.000 0.554 160 A N 1.397 124.096 122.820 -0.201 0.000 2.562 160 A HA 0.567 4.886 4.320 -0.001 0.000 0.297 160 A C 0.323 177.767 177.584 -0.234 0.000 1.100 160 A CA 0.017 51.947 52.037 -0.179 0.000 0.914 160 A CB 0.653 19.566 19.000 -0.144 0.000 1.490 160 A HN 0.756 nan 8.150 nan 0.000 0.391 161 G N 0.196 108.794 108.800 -0.337 0.000 2.680 161 G HA2 0.435 4.394 3.960 -0.001 0.000 0.092 161 G HA3 0.435 4.394 3.960 -0.001 0.000 0.092 161 G C -1.368 173.101 174.900 -0.717 0.000 1.097 161 G CA 0.112 44.967 45.100 -0.408 0.000 1.368 161 G HN 0.814 nan 8.290 nan 0.000 0.619 162 Y N 2.132 122.246 120.300 -0.310 0.000 2.713 162 Y HA 0.364 4.914 4.550 -0.001 0.000 0.276 162 Y C -2.487 173.098 175.900 -0.525 0.000 1.047 162 Y CA -1.464 56.337 58.100 -0.499 0.000 1.215 162 Y CB 1.478 39.477 38.460 -0.768 0.000 1.134 162 Y HN 0.225 nan 8.280 nan 0.000 0.577 163 P HA 0.078 nan 4.420 nan 0.000 0.268 163 P C 0.655 177.876 177.300 -0.132 0.000 1.205 163 P CA 0.184 63.097 63.100 -0.312 0.000 0.771 163 P CB 1.175 32.725 31.700 -0.249 0.000 0.858 164 C N 4.230 123.524 119.300 -0.010 0.000 2.553 164 C HA 0.397 4.857 4.460 -0.001 0.000 0.345 164 C C 0.124 175.207 174.990 0.154 0.000 1.369 164 C CA -0.434 58.712 59.018 0.213 0.000 2.447 164 C CB -0.321 27.748 27.740 0.549 0.000 2.358 164 C HN 0.410 nan 8.230 nan 0.000 0.676 165 K N 2.353 122.865 120.400 0.187 0.000 2.527 165 K HA 0.374 4.693 4.320 -0.001 0.000 0.240 165 K C -0.923 175.730 176.600 0.087 0.000 0.989 165 K CA -0.048 56.304 56.287 0.108 0.000 0.985 165 K CB 1.093 33.643 32.500 0.083 0.000 1.221 165 K HN 0.613 nan 8.250 nan 0.000 0.458 166 K N 2.040 122.462 120.400 0.038 0.000 3.301 166 K HA 0.124 4.444 4.320 -0.001 0.000 0.170 166 K C -1.537 175.048 176.600 -0.024 0.000 1.061 166 K CA -0.326 55.932 56.287 -0.048 0.000 0.807 166 K CB 0.021 32.377 32.500 -0.239 0.000 0.889 166 K HN 0.704 nan 8.250 nan 0.000 0.564 167 D N -0.252 120.149 120.400 0.002 0.000 10.912 167 D HA -0.193 4.446 4.640 -0.001 0.000 0.354 167 D C 0.435 176.744 176.300 0.016 0.000 3.124 167 D CA 0.856 54.859 54.000 0.006 0.000 2.650 167 D CB 0.413 41.211 40.800 -0.004 0.000 1.178 167 D HN 0.259 nan 8.370 nan 0.000 0.937 168 D N 0.593 121.004 120.400 0.018 0.000 2.254 168 D HA -0.205 4.434 4.640 -0.001 0.000 0.201 168 D C 1.802 178.120 176.300 0.030 0.000 0.998 168 D CA 2.027 56.042 54.000 0.025 0.000 0.885 168 D CB -0.411 40.401 40.800 0.021 0.000 0.915 168 D HN 0.480 nan 8.370 nan 0.000 0.460 169 S N -0.424 115.288 115.700 0.021 0.000 2.404 169 S HA -0.238 4.231 4.470 -0.001 0.000 0.230 169 S C 1.628 176.254 174.600 0.043 0.000 1.046 169 S CA 1.027 59.240 58.200 0.021 0.000 1.135 169 S CB -0.951 62.251 63.200 0.003 0.000 1.056 169 S HN 0.415 nan 8.310 nan 0.000 0.426 170 C N 1.558 120.886 119.300 0.046 0.000 2.527 170 C HA 0.703 5.163 4.460 -0.001 0.000 0.396 170 C C 0.837 175.899 174.990 0.120 0.000 1.289 170 C CA -0.188 58.895 59.018 0.110 0.000 2.047 170 C CB 0.564 28.369 27.740 0.108 0.000 2.568 170 C HN 0.611 nan 8.230 nan 0.000 0.573 171 S N 3.651 119.443 115.700 0.154 0.000 3.088 171 S HA 0.148 4.617 4.470 -0.001 0.000 0.249 171 S C -0.464 174.196 174.600 0.099 0.000 0.877 171 S CA -0.399 57.861 58.200 0.099 0.000 1.184 171 S CB -0.243 63.000 63.200 0.071 0.000 1.170 171 S HN 0.776 nan 8.310 nan 0.000 0.603 172 F N 3.652 123.600 119.950 -0.003 0.000 2.459 172 F HA 0.467 4.993 4.527 -0.001 0.000 0.346 172 F C 1.098 176.815 175.800 -0.138 0.000 1.128 172 F CA -0.501 57.455 58.000 -0.072 0.000 1.268 172 F CB 0.558 39.496 39.000 -0.103 0.000 1.161 172 F HN 0.039 nan 8.300 nan 0.000 0.583 173 V N 2.274 121.473 119.914 -1.191 0.000 3.426 173 V HA 0.688 4.807 4.120 -0.001 0.000 0.136 173 V C 0.667 175.762 176.094 -1.667 0.000 0.973 173 V CA 0.038 61.695 62.300 -1.072 0.000 1.351 173 V CB -1.086 30.368 31.823 -0.614 0.000 0.996 173 V HN 1.453 nan 8.190 nan 0.000 0.373 174 G N -0.446 107.740 108.800 -1.024 0.000 2.802 174 G HA2 0.200 4.159 3.960 -0.001 0.000 0.273 174 G HA3 0.200 4.159 3.960 -0.001 0.000 0.273 174 G C -0.020 174.859 174.900 -0.035 0.000 3.313 174 G CA -0.101 44.753 45.100 -0.410 0.000 0.606 174 G HN 0.514 nan 8.290 nan 0.000 0.377 175 K N 0.376 120.843 120.400 0.113 0.000 2.052 175 K HA -0.109 4.210 4.320 -0.001 0.000 0.215 175 K C 0.810 177.511 176.600 0.170 0.000 1.053 175 K CA 1.728 58.083 56.287 0.113 0.000 0.934 175 K CB -0.455 32.138 32.500 0.154 0.000 0.717 175 K HN 0.554 nan 8.250 nan 0.000 0.450 176 T N -1.686 113.042 114.554 0.290 0.000 2.889 176 T HA 0.091 4.440 4.350 -0.001 0.000 0.315 176 T C 0.151 175.135 174.700 0.474 0.000 1.291 176 T CA -0.875 61.476 62.100 0.418 0.000 1.028 176 T CB 1.668 70.708 68.868 0.288 0.000 1.235 176 T HN 0.248 nan 8.240 nan 0.000 0.491 177 W N 2.593 124.032 121.300 0.232 0.000 2.289 177 W HA -0.306 4.354 4.660 -0.001 0.000 0.331 177 W C 2.470 179.078 176.519 0.149 0.000 1.283 177 W CA 3.540 60.933 57.345 0.079 0.000 1.252 177 W CB -0.990 28.381 29.460 -0.148 0.000 1.153 177 W HN 0.976 nan 8.180 nan 0.000 0.467 178 T N -0.177 114.610 114.554 0.389 0.000 2.680 178 T HA -0.298 4.051 4.350 -0.001 0.000 0.268 178 T C 1.924 176.705 174.700 0.134 0.000 1.033 178 T CA 2.652 64.886 62.100 0.223 0.000 1.152 178 T CB -1.025 67.943 68.868 0.166 0.000 0.859 178 T HN 0.286 nan 8.240 nan 0.000 0.452 179 L N -0.639 120.689 121.223 0.175 0.000 2.270 179 L HA 0.209 4.548 4.340 -0.001 0.000 0.210 179 L C 2.636 179.617 176.870 0.186 0.000 1.104 179 L CA 0.901 55.836 54.840 0.159 0.000 0.804 179 L CB -0.965 41.211 42.059 0.194 0.000 0.937 179 L HN 0.284 nan 8.230 nan 0.000 0.450 180 Y N 1.145 121.480 120.300 0.060 0.000 2.163 180 Y HA -0.128 4.422 4.550 -0.001 0.000 0.288 180 Y C 2.194 178.025 175.900 -0.114 0.000 1.136 180 Y CA 1.061 59.147 58.100 -0.022 0.000 1.147 180 Y CB -0.471 37.853 38.460 -0.226 0.000 0.987 180 Y HN -0.055 nan 8.280 nan 0.000 0.509 181 L N 0.742 121.468 121.223 -0.828 0.000 1.971 181 L HA -0.316 4.024 4.340 -0.001 0.000 0.215 181 L C 2.559 179.171 176.870 -0.431 0.000 1.072 181 L CA 2.369 56.707 54.840 -0.838 0.000 0.758 181 L CB -0.740 41.084 42.059 -0.392 0.000 0.889 181 L HN 0.241 nan 8.230 nan 0.000 0.433 182 K N -0.874 119.402 120.400 -0.206 0.000 2.077 182 K HA -0.334 3.985 4.320 -0.001 0.000 0.213 182 K C 2.018 178.540 176.600 -0.132 0.000 1.051 182 K CA 2.228 58.441 56.287 -0.124 0.000 0.929 182 K CB -0.675 31.797 32.500 -0.047 0.000 0.715 182 K HN 0.354 nan 8.250 nan 0.000 0.451 183 H N 0.711 119.687 119.070 -0.157 0.000 2.394 183 H HA -0.147 4.408 4.556 -0.001 0.000 0.297 183 H C 1.655 176.801 175.328 -0.303 0.000 1.113 183 H CA 1.996 57.982 56.048 -0.104 0.000 1.277 183 H CB 0.078 29.917 29.762 0.129 0.000 1.370 183 H HN 0.012 nan 8.280 nan 0.000 0.506 184 V N 0.160 119.773 119.914 -0.501 0.000 2.273 184 V HA -0.085 4.034 4.120 -0.001 0.000 0.242 184 V C 2.688 178.502 176.094 -0.466 0.000 1.035 184 V CA 1.361 63.076 62.300 -0.974 0.000 1.013 184 V CB -1.316 30.079 31.823 -0.713 0.000 0.652 184 V HN 0.640 nan 8.190 nan 0.000 0.452 185 A N 0.430 123.071 122.820 -0.300 0.000 1.819 185 A HA -0.247 4.072 4.320 -0.001 0.000 0.215 185 A C 2.193 179.699 177.584 -0.129 0.000 1.226 185 A CA 1.935 53.871 52.037 -0.168 0.000 0.608 185 A CB -0.928 17.990 19.000 -0.137 0.000 0.877 185 A HN 0.532 nan 8.150 nan 0.000 0.452 186 E N -1.203 118.924 120.200 -0.122 0.000 2.197 186 E HA -0.213 4.137 4.350 -0.001 0.000 0.205 186 E C 1.205 177.746 176.600 -0.099 0.000 1.029 186 E CA 1.627 57.971 56.400 -0.095 0.000 0.828 186 E CB -0.274 29.374 29.700 -0.086 0.000 0.737 186 E HN 0.564 nan 8.360 nan 0.000 0.464 187 C N -2.441 116.774 119.300 -0.140 0.000 3.517 187 C HA 0.407 4.866 4.460 -0.001 0.000 0.182 187 C C 0.026 175.010 174.990 -0.009 0.000 2.949 187 C CA -0.046 58.901 59.018 -0.118 0.000 1.929 187 C CB -0.050 27.553 27.740 -0.228 0.000 3.369 187 C HN 0.734 nan 8.230 nan 0.000 0.431 188 H N 0.000 118.947 119.070 -0.205 0.000 2.539 188 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 188 H CA 0.000 55.975 56.048 -0.121 0.000 1.023 188 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 188 H HN 0.000 nan 8.280 nan 0.000 0.496