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 1iwp_1_B DATA FIRST_RESID 11 DATA SEQUENCE FTLKTREGGV ASADERADEV VIGVGPAFDK HQHHTLIDMP HGAILKELIA DATA SEQUENCE GVEEEGLHAR VVRILRTSDV SFMAWDAANL SGSGIGIGIQ SKGTTVIHQR DATA SEQUENCE DLLPLSNLEL FSQAPLLTLE TYRQIGKNAA RYARKESPSP VPVVNDQMVR DATA SEQUENCE PKFMAKAALF HIKETKHVVQ DAEPVTLHID LVRE 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.800 175.800 -0.000 0.000 0.967 11 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 11 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 12 T N 4.006 118.692 114.554 0.220 0.000 2.794 12 T HA 0.459 4.809 4.350 0.000 0.000 0.280 12 T C -0.829 173.922 174.700 0.085 0.000 0.987 12 T CA -0.510 61.657 62.100 0.111 0.000 0.993 12 T CB 1.397 70.306 68.868 0.069 0.000 0.939 12 T HN 0.447 nan 8.240 nan 0.000 0.449 13 L N 3.935 125.197 121.223 0.065 0.000 2.410 13 L HA 0.449 4.789 4.340 0.000 0.000 0.273 13 L C -0.056 176.842 176.870 0.047 0.000 1.144 13 L CA 0.456 55.326 54.840 0.050 0.000 0.863 13 L CB 0.237 42.327 42.059 0.052 0.000 1.140 13 L HN 0.489 nan 8.230 nan 0.000 0.463 14 K N 3.407 123.831 120.400 0.041 0.000 2.507 14 K HA 0.329 4.649 4.320 0.000 0.000 0.251 14 K C -0.948 175.682 176.600 0.050 0.000 0.943 14 K CA -0.445 55.867 56.287 0.043 0.000 0.794 14 K CB 1.612 34.128 32.500 0.027 0.000 1.188 14 K HN 0.654 nan 8.250 nan 0.000 0.428 15 T N 3.290 117.883 114.554 0.065 0.000 2.869 15 T HA 0.308 4.658 4.350 0.000 0.000 0.295 15 T C -0.115 174.618 174.700 0.055 0.000 0.987 15 T CA -0.070 62.069 62.100 0.064 0.000 1.109 15 T CB 0.480 69.398 68.868 0.084 0.000 0.932 15 T HN 0.352 nan 8.240 nan 0.000 0.518 16 R N 2.514 123.055 120.500 0.068 0.000 2.483 16 R HA 0.219 4.559 4.340 0.000 0.000 0.303 16 R C -0.660 175.692 176.300 0.088 0.000 0.987 16 R CA -0.537 55.615 56.100 0.087 0.000 0.881 16 R CB 1.041 31.414 30.300 0.122 0.000 1.177 16 R HN 0.665 nan 8.270 nan 0.000 0.451 17 E N 1.851 122.082 120.200 0.052 0.000 2.344 17 E HA 0.113 4.463 4.350 0.000 0.000 0.270 17 E C 0.188 176.819 176.600 0.051 0.000 1.021 17 E CA 0.072 56.480 56.400 0.014 0.000 0.887 17 E CB 1.406 31.114 29.700 0.015 0.000 0.997 17 E HN 0.758 nan 8.360 nan 0.000 0.429 18 G N 2.313 111.077 108.800 -0.061 0.000 3.271 18 G HA2 0.500 4.460 3.960 0.000 0.000 0.174 18 G HA3 0.500 4.460 3.960 0.000 0.000 0.174 18 G C 0.212 175.120 174.900 0.014 0.000 1.385 18 G CA 0.086 45.207 45.100 0.034 0.000 0.979 18 G HN 0.557 nan 8.290 nan 0.000 0.610 19 G N -1.568 107.236 108.800 0.007 0.000 2.671 19 G HA2 0.448 4.408 3.960 0.000 0.000 0.275 19 G HA3 0.448 4.408 3.960 0.000 0.000 0.275 19 G C -0.328 174.561 174.900 -0.019 0.000 1.368 19 G CA -0.178 44.926 45.100 0.007 0.000 1.044 19 G HN 0.902 nan 8.290 nan 0.000 0.543 20 V N 0.584 120.493 119.914 -0.008 0.000 2.617 20 V HA 0.398 4.518 4.120 0.000 0.000 0.304 20 V C 0.982 177.061 176.094 -0.024 0.000 1.040 20 V CA 0.040 62.333 62.300 -0.013 0.000 1.149 20 V CB 0.157 31.977 31.823 -0.005 0.000 0.914 20 V HN 1.029 nan 8.190 nan 0.000 0.487 21 A N 5.793 128.594 122.820 -0.032 0.000 2.454 21 A HA 0.453 4.773 4.320 0.000 0.000 0.260 21 A C 0.611 178.176 177.584 -0.032 0.000 1.106 21 A CA 0.555 52.567 52.037 -0.041 0.000 0.780 21 A CB 0.274 19.246 19.000 -0.045 0.000 1.044 21 A HN 1.180 nan 8.150 nan 0.000 0.498 22 S N 1.517 117.197 115.700 -0.032 0.000 2.593 22 S HA 0.389 4.859 4.470 0.000 0.000 0.269 22 S C 1.156 175.734 174.600 -0.037 0.000 1.334 22 S CA 0.068 58.250 58.200 -0.029 0.000 1.015 22 S CB 0.713 63.899 63.200 -0.024 0.000 0.912 22 S HN 1.421 nan 8.310 nan 0.000 0.541 23 A N 2.045 124.841 122.820 -0.039 0.000 2.337 23 A HA 0.309 4.629 4.320 0.000 0.000 0.227 23 A C 0.365 177.916 177.584 -0.055 0.000 1.259 23 A CA 0.176 52.182 52.037 -0.052 0.000 0.870 23 A CB -0.192 18.777 19.000 -0.052 0.000 0.927 23 A HN 0.757 nan 8.150 nan 0.000 0.497 24 D N 0.013 120.386 120.400 -0.045 0.000 3.785 24 D HA 0.002 4.642 4.640 0.000 0.000 0.241 24 D C -1.131 175.146 176.300 -0.039 0.000 1.488 24 D CA -0.171 53.802 54.000 -0.044 0.000 0.912 24 D CB -0.584 40.190 40.800 -0.044 0.000 1.418 24 D HN 0.338 nan 8.370 nan 0.000 0.749 25 E N 2.278 122.456 120.200 -0.037 0.000 1.941 25 E HA 0.446 4.796 4.350 0.000 0.000 0.275 25 E C -0.080 176.491 176.600 -0.050 0.000 1.113 25 E CA -0.245 56.133 56.400 -0.038 0.000 0.878 25 E CB 0.512 30.195 29.700 -0.029 0.000 1.070 25 E HN 0.256 nan 8.360 nan 0.000 0.399 26 R N 0.249 120.716 120.500 -0.056 0.000 1.375 26 R HA -0.206 4.134 4.340 0.000 0.000 0.445 26 R C 0.148 176.417 176.300 -0.053 0.000 1.333 26 R CA 0.432 56.490 56.100 -0.070 0.000 1.298 26 R CB -0.879 29.349 30.300 -0.118 0.000 3.461 26 R HN 0.624 nan 8.270 nan 0.000 0.516 27 A N 1.338 124.130 122.820 -0.047 0.000 2.095 27 A HA -0.007 4.313 4.320 0.000 0.000 0.212 27 A C 0.643 178.215 177.584 -0.021 0.000 1.162 27 A CA 1.067 53.086 52.037 -0.031 0.000 0.753 27 A CB 0.039 19.024 19.000 -0.025 0.000 0.840 27 A HN 0.710 nan 8.150 nan 0.000 0.468 28 D N 1.038 121.419 120.400 -0.031 0.000 2.994 28 D HA 0.145 4.785 4.640 0.000 0.000 0.240 28 D C -0.025 176.287 176.300 0.020 0.000 1.195 28 D CA -0.099 53.898 54.000 -0.005 0.000 0.957 28 D CB -0.459 40.336 40.800 -0.009 0.000 1.105 28 D HN 0.736 nan 8.370 nan 0.000 0.477 29 E N -1.529 118.684 120.200 0.022 0.000 2.446 29 E HA 0.629 4.979 4.350 0.000 0.000 0.276 29 E C -1.564 175.058 176.600 0.037 0.000 0.969 29 E CA -1.226 55.203 56.400 0.048 0.000 0.800 29 E CB 1.866 31.583 29.700 0.028 0.000 1.341 29 E HN -0.085 nan 8.360 nan 0.000 0.460 30 V N 1.402 121.339 119.914 0.039 0.000 2.524 30 V HA 0.272 4.392 4.120 0.000 0.000 0.297 30 V C -0.645 175.456 176.094 0.012 0.000 1.035 30 V CA -0.906 61.412 62.300 0.030 0.000 0.867 30 V CB 1.648 33.496 31.823 0.042 0.000 1.004 30 V HN 0.607 nan 8.190 nan 0.000 0.426 31 V N 5.940 125.851 119.914 -0.005 0.000 2.461 31 V HA 0.388 4.508 4.120 0.000 0.000 0.275 31 V C 0.018 176.095 176.094 -0.028 0.000 1.047 31 V CA -0.346 61.940 62.300 -0.023 0.000 0.955 31 V CB 1.495 33.295 31.823 -0.039 0.000 0.988 31 V HN 0.575 nan 8.190 nan 0.000 0.471 32 I N 4.876 125.416 120.570 -0.049 0.000 2.306 32 I HA 0.364 4.534 4.170 0.000 0.000 0.288 32 I C 0.858 176.908 176.117 -0.111 0.000 1.036 32 I CA 0.057 61.308 61.300 -0.081 0.000 1.221 32 I CB 0.950 38.883 38.000 -0.111 0.000 1.385 32 I HN 0.673 nan 8.210 nan 0.000 0.472 33 G N 6.614 115.359 108.800 -0.092 0.000 2.329 33 G HA2 0.512 4.472 3.960 0.000 0.000 0.309 33 G HA3 0.512 4.472 3.960 0.000 0.000 0.309 33 G C -0.063 174.743 174.900 -0.157 0.000 1.110 33 G CA -0.314 44.732 45.100 -0.090 0.000 0.923 33 G HN 0.475 nan 8.290 nan 0.000 0.430 34 V N 1.673 121.447 119.914 -0.233 0.000 2.837 34 V HA 0.914 5.034 4.120 0.000 0.000 0.310 34 V C 0.946 176.967 176.094 -0.121 0.000 1.059 34 V CA -0.405 61.664 62.300 -0.384 0.000 1.004 34 V CB 1.142 32.526 31.823 -0.732 0.000 1.045 34 V HN 0.805 nan 8.190 nan 0.000 0.465 35 G N 2.144 110.930 108.800 -0.024 0.000 2.690 35 G HA2 0.326 4.286 3.960 0.000 0.000 0.239 35 G HA3 0.326 4.286 3.960 0.000 0.000 0.239 35 G C -1.520 173.441 174.900 0.101 0.000 1.233 35 G CA -0.473 44.682 45.100 0.092 0.000 0.847 35 G HN 0.729 nan 8.290 nan 0.000 0.588 36 P HA -0.117 nan 4.420 nan 0.000 0.218 36 P C 1.335 178.691 177.300 0.093 0.000 1.146 36 P CA 2.189 65.347 63.100 0.097 0.000 0.813 36 P CB 0.301 32.062 31.700 0.103 0.000 0.778 37 A N -3.058 119.802 122.820 0.067 0.000 2.431 37 A HA 0.202 4.522 4.320 0.000 0.000 0.239 37 A C 0.442 178.017 177.584 -0.016 0.000 1.230 37 A CA -0.479 51.556 52.037 -0.003 0.000 0.928 37 A CB -0.885 18.050 19.000 -0.108 0.000 1.006 37 A HN 0.058 nan 8.150 nan 0.000 0.520 38 F N 1.944 121.816 119.950 -0.128 0.000 2.612 38 F HA 0.216 4.743 4.527 0.000 0.000 0.389 38 F C 0.938 176.642 175.800 -0.159 0.000 1.055 38 F CA 0.975 58.816 58.000 -0.265 0.000 1.232 38 F CB 0.145 38.953 39.000 -0.318 0.000 1.044 38 F HN 0.413 nan 8.300 nan 0.000 0.560 39 D N 3.366 123.582 120.400 -0.306 0.000 2.701 39 D HA -0.293 4.347 4.640 0.000 0.000 0.235 39 D C 0.286 176.529 176.300 -0.095 0.000 1.155 39 D CA 1.814 55.761 54.000 -0.089 0.000 0.649 39 D CB -0.552 40.303 40.800 0.092 0.000 1.050 39 D HN 0.894 nan 8.370 nan 0.000 0.425 40 K N -1.760 118.438 120.400 -0.337 0.000 3.118 40 K HA 0.060 4.380 4.320 0.000 0.000 0.239 40 K C 1.138 177.394 176.600 -0.575 0.000 2.173 40 K CA -0.020 56.065 56.287 -0.337 0.000 1.423 40 K CB 0.011 32.340 32.500 -0.285 0.000 2.463 40 K HN 0.185 nan 8.250 nan 0.000 0.515 41 H N 0.292 119.105 119.070 -0.428 0.000 2.639 41 H HA 0.309 4.865 4.556 0.000 0.000 0.267 41 H C 0.051 175.133 175.328 -0.410 0.000 0.958 41 H CA 0.169 55.987 56.048 -0.382 0.000 1.221 41 H CB 0.891 30.262 29.762 -0.652 0.000 1.446 41 H HN 0.061 nan 8.280 nan 0.000 0.512 42 Q N -0.299 119.232 119.800 -0.449 0.000 2.387 42 Q HA 0.307 4.647 4.340 0.000 0.000 0.273 42 Q C -0.301 175.267 176.000 -0.721 0.000 1.089 42 Q CA -0.622 54.955 55.803 -0.376 0.000 0.824 42 Q CB 2.097 30.742 28.738 -0.155 0.000 1.367 42 Q HN 0.479 nan 8.270 nan 0.000 0.443 43 H N -0.243 118.636 119.070 -0.319 0.000 3.680 43 H HA 0.207 4.763 4.556 0.000 0.000 0.260 43 H C -0.427 173.945 175.328 -1.593 0.000 1.183 43 H CA 0.239 55.834 56.048 -0.755 0.000 1.159 43 H CB 1.192 30.726 29.762 -0.379 0.000 1.567 43 H HN 0.557 nan 8.280 nan 0.000 0.648 44 H N -0.376 118.157 119.070 -0.895 0.000 2.985 44 H HA 0.318 4.874 4.556 0.000 0.000 0.360 44 H C 0.391 175.673 175.328 -0.076 0.000 1.221 44 H CA -0.414 55.333 56.048 -0.501 0.000 1.121 44 H CB 1.190 30.873 29.762 -0.131 0.000 1.854 44 H HN 0.042 nan 8.280 nan 0.000 0.551 45 T N -1.591 113.109 114.554 0.244 0.000 2.793 45 T HA 0.217 4.567 4.350 0.000 0.000 0.299 45 T C 1.439 176.325 174.700 0.310 0.000 1.038 45 T CA -0.745 61.565 62.100 0.349 0.000 0.948 45 T CB 0.368 69.376 68.868 0.235 0.000 1.231 45 T HN 0.453 nan 8.240 nan 0.000 0.538 46 L N 0.020 121.236 121.223 -0.013 0.000 2.191 46 L HA 0.091 4.431 4.340 0.000 0.000 0.212 46 L C 2.073 178.847 176.870 -0.159 0.000 1.103 46 L CA 1.203 55.814 54.840 -0.381 0.000 0.769 46 L CB -0.721 41.023 42.059 -0.524 0.000 0.908 46 L HN 0.668 nan 8.230 nan 0.000 0.438 47 I N -3.988 116.525 120.570 -0.096 0.000 3.874 47 I HA 0.205 4.375 4.170 0.000 0.000 0.331 47 I C -0.676 175.484 176.117 0.072 0.000 1.489 47 I CA -0.459 60.833 61.300 -0.013 0.000 1.187 47 I CB -0.196 37.763 38.000 -0.069 0.000 1.150 47 I HN -0.006 nan 8.210 nan 0.000 0.412 48 D N 2.396 122.867 120.400 0.118 0.000 2.737 48 D HA -0.225 4.415 4.640 0.000 0.000 0.238 48 D C -0.271 176.132 176.300 0.173 0.000 1.157 48 D CA 0.996 55.077 54.000 0.135 0.000 0.694 48 D CB -0.654 40.173 40.800 0.044 0.000 1.021 48 D HN 0.610 nan 8.370 nan 0.000 0.420 49 M N 1.207 120.915 119.600 0.180 0.000 2.125 49 M HA 0.285 4.765 4.480 0.000 0.000 0.321 49 M C -2.431 173.899 176.300 0.050 0.000 0.983 49 M CA -1.779 53.602 55.300 0.135 0.000 0.934 49 M CB 2.143 34.828 32.600 0.141 0.000 1.542 49 M HN -0.263 nan 8.290 nan 0.000 0.424 50 P HA -0.029 nan 4.420 nan 0.000 0.264 50 P C -0.372 176.817 177.300 -0.186 0.000 1.193 50 P CA 0.617 63.546 63.100 -0.286 0.000 0.763 50 P CB 0.253 31.863 31.700 -0.150 0.000 0.810 51 H N 2.220 121.058 119.070 -0.385 0.000 2.422 51 H HA -0.136 4.420 4.556 0.000 0.000 0.298 51 H C 2.244 177.508 175.328 -0.106 0.000 1.098 51 H CA 1.075 56.865 56.048 -0.430 0.000 1.315 51 H CB -0.267 28.856 29.762 -1.065 0.000 1.382 51 H HN 0.607 nan 8.280 nan 0.000 0.523 52 G N 0.577 109.388 108.800 0.018 0.000 2.421 52 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 52 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 52 G C 1.910 176.837 174.900 0.044 0.000 1.171 52 G CA 0.766 45.897 45.100 0.051 0.000 0.775 52 G HN 0.476 nan 8.290 nan 0.000 0.543 53 A N 0.360 123.192 122.820 0.019 0.000 1.969 53 A HA 0.121 4.441 4.320 0.000 0.000 0.218 53 A C 2.384 179.968 177.584 0.000 0.000 1.169 53 A CA 1.109 53.159 52.037 0.021 0.000 0.635 53 A CB -0.275 18.740 19.000 0.025 0.000 0.810 53 A HN 0.403 nan 8.150 nan 0.000 0.445 54 I N -1.174 119.373 120.570 -0.038 0.000 2.286 54 I HA -0.170 4.000 4.170 0.000 0.000 0.245 54 I C 2.328 178.344 176.117 -0.168 0.000 1.104 54 I CA 0.685 61.851 61.300 -0.222 0.000 1.397 54 I CB -0.188 37.566 38.000 -0.410 0.000 1.072 54 I HN 0.294 nan 8.210 nan 0.000 0.417 55 L N 1.350 122.563 121.223 -0.016 0.000 2.046 55 L HA -0.215 4.125 4.340 0.000 0.000 0.208 55 L C 2.474 179.332 176.870 -0.020 0.000 1.077 55 L CA 1.846 56.674 54.840 -0.019 0.000 0.747 55 L CB -0.816 41.289 42.059 0.078 0.000 0.896 55 L HN 0.149 nan 8.230 nan 0.000 0.432 56 K N -0.923 119.480 120.400 0.006 0.000 2.063 56 K HA -0.201 4.119 4.320 0.000 0.000 0.208 56 K C 1.818 178.424 176.600 0.009 0.000 1.048 56 K CA 1.514 57.809 56.287 0.014 0.000 0.928 56 K CB 0.005 32.524 32.500 0.031 0.000 0.713 56 K HN 0.288 nan 8.250 nan 0.000 0.442 57 E N 1.009 121.214 120.200 0.009 0.000 2.072 57 E HA -0.140 4.210 4.350 0.000 0.000 0.191 57 E C 2.196 178.811 176.600 0.026 0.000 0.985 57 E CA 0.869 57.288 56.400 0.033 0.000 0.801 57 E CB -0.251 29.497 29.700 0.080 0.000 0.750 57 E HN 0.364 nan 8.360 nan 0.000 0.452 58 L N 0.578 121.802 121.223 0.002 0.000 1.970 58 L HA -0.189 4.152 4.340 0.000 0.000 0.212 58 L C 2.643 179.509 176.870 -0.007 0.000 1.071 58 L CA 1.125 55.965 54.840 0.000 0.000 0.751 58 L CB -0.553 41.479 42.059 -0.044 0.000 0.889 58 L HN 0.085 nan 8.230 nan 0.000 0.432 59 I N -0.032 120.527 120.570 -0.019 0.000 2.118 59 I HA -0.375 3.795 4.170 0.000 0.000 0.241 59 I C 2.846 178.953 176.117 -0.017 0.000 1.070 59 I CA 1.481 62.769 61.300 -0.020 0.000 1.327 59 I CB -0.562 37.425 38.000 -0.022 0.000 1.034 59 I HN 0.276 nan 8.210 nan 0.000 0.405 60 A N 0.944 123.759 122.820 -0.008 0.000 1.892 60 A HA -0.193 4.127 4.320 0.000 0.000 0.218 60 A C 2.449 180.030 177.584 -0.005 0.000 1.188 60 A CA 2.165 54.199 52.037 -0.006 0.000 0.631 60 A CB -1.591 17.413 19.000 0.006 0.000 0.822 60 A HN 0.506 nan 8.150 nan 0.000 0.447 61 G N -0.689 108.113 108.800 0.003 0.000 2.440 61 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 61 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 61 G C 1.526 176.425 174.900 -0.001 0.000 1.154 61 G CA 1.414 46.516 45.100 0.004 0.000 0.767 61 G HN 0.353 nan 8.290 nan 0.000 0.552 62 V N 0.843 120.758 119.914 0.001 0.000 2.270 62 V HA -0.149 3.971 4.120 0.000 0.000 0.245 62 V C 2.688 178.777 176.094 -0.007 0.000 1.043 62 V CA 2.171 64.473 62.300 0.004 0.000 1.014 62 V CB -0.620 31.209 31.823 0.010 0.000 0.645 62 V HN 0.468 nan 8.190 nan 0.000 0.447 63 E N 0.111 120.295 120.200 -0.027 0.000 2.160 63 E HA -0.299 4.051 4.350 0.000 0.000 0.195 63 E C 2.180 178.760 176.600 -0.034 0.000 0.991 63 E CA 1.355 57.722 56.400 -0.054 0.000 0.810 63 E CB -0.218 29.430 29.700 -0.087 0.000 0.742 63 E HN 0.755 nan 8.360 nan 0.000 0.466 64 E N 1.265 121.452 120.200 -0.021 0.000 2.209 64 E HA -0.234 4.116 4.350 0.000 0.000 0.196 64 E C 1.278 177.872 176.600 -0.010 0.000 0.993 64 E CA 1.028 57.419 56.400 -0.014 0.000 0.819 64 E CB 0.126 29.821 29.700 -0.009 0.000 0.745 64 E HN 0.042 nan 8.360 nan 0.000 0.477 65 E N -1.209 118.986 120.200 -0.008 0.000 2.463 65 E HA 0.151 4.501 4.350 0.000 0.000 0.193 65 E C 0.628 177.232 176.600 0.006 0.000 1.041 65 E CA 0.641 57.038 56.400 -0.004 0.000 0.879 65 E CB 0.690 30.386 29.700 -0.008 0.000 0.997 65 E HN 0.445 nan 8.360 nan 0.000 0.478 66 G N -0.257 108.548 108.800 0.008 0.000 2.175 66 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 66 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 66 G C -0.131 174.810 174.900 0.069 0.000 0.982 66 G CA 0.259 45.375 45.100 0.028 0.000 0.641 66 G HN 0.137 nan 8.290 nan 0.000 0.527 67 L N 0.197 121.458 121.223 0.064 0.000 2.332 67 L HA 0.769 5.109 4.340 0.000 0.000 0.269 67 L C 0.359 177.311 176.870 0.138 0.000 1.016 67 L CA -1.384 53.532 54.840 0.128 0.000 0.809 67 L CB 1.146 43.253 42.059 0.080 0.000 1.280 67 L HN 0.156 nan 8.230 nan 0.000 0.447 68 H N 0.420 119.489 119.070 -0.001 0.000 2.527 68 H HA 0.618 5.174 4.556 0.000 0.000 0.321 68 H C -0.258 175.066 175.328 -0.006 0.000 1.087 68 H CA -0.454 55.592 56.048 -0.003 0.000 1.337 68 H CB 1.123 30.883 29.762 -0.004 0.000 1.440 68 H HN 0.636 nan 8.280 nan 0.000 0.490 69 A N 4.299 127.147 122.820 0.047 0.000 2.260 69 A HA 0.388 4.708 4.320 0.000 0.000 0.312 69 A C 0.245 177.843 177.584 0.022 0.000 1.321 69 A CA -0.598 51.452 52.037 0.021 0.000 0.928 69 A CB -0.088 18.904 19.000 -0.012 0.000 1.158 69 A HN 0.763 nan 8.150 nan 0.000 0.542 70 R N 3.166 123.677 120.500 0.017 0.000 2.265 70 R HA 0.530 4.870 4.340 0.000 0.000 0.328 70 R C -1.380 174.900 176.300 -0.033 0.000 0.969 70 R CA -0.298 55.803 56.100 0.000 0.000 0.832 70 R CB 0.959 31.261 30.300 0.003 0.000 1.139 70 R HN 0.450 nan 8.270 nan 0.000 0.457 71 V N 5.977 125.862 119.914 -0.048 0.000 2.439 71 V HA 0.419 4.539 4.120 0.000 0.000 0.282 71 V C 0.126 176.167 176.094 -0.088 0.000 1.039 71 V CA -0.508 61.745 62.300 -0.077 0.000 0.913 71 V CB 1.257 33.032 31.823 -0.080 0.000 0.983 71 V HN 0.636 nan 8.190 nan 0.000 0.460 72 V N 2.413 122.271 119.914 -0.093 0.000 3.130 72 V HA 0.721 4.841 4.120 0.000 0.000 0.310 72 V C -0.597 175.450 176.094 -0.078 0.000 1.158 72 V CA -1.209 61.042 62.300 -0.082 0.000 1.029 72 V CB 2.116 33.901 31.823 -0.065 0.000 1.057 72 V HN 0.858 nan 8.190 nan 0.000 0.436 73 R N 2.453 122.923 120.500 -0.051 0.000 2.295 73 R HA 0.614 4.954 4.340 0.000 0.000 0.324 73 R C -1.159 175.139 176.300 -0.003 0.000 0.968 73 R CA -0.787 55.297 56.100 -0.027 0.000 0.837 73 R CB 1.259 31.559 30.300 -0.001 0.000 1.133 73 R HN 0.786 nan 8.270 nan 0.000 0.450 74 I N 7.112 127.688 120.570 0.010 0.000 2.325 74 I HA 0.078 4.248 4.170 0.000 0.000 0.291 74 I C 0.925 177.072 176.117 0.050 0.000 1.019 74 I CA -0.055 61.267 61.300 0.037 0.000 1.302 74 I CB 1.369 39.405 38.000 0.060 0.000 1.401 74 I HN 0.811 nan 8.210 nan 0.000 0.485 75 L N 5.605 126.855 121.223 0.046 0.000 2.575 75 L HA 0.064 4.404 4.340 0.000 0.000 0.228 75 L C 2.074 178.968 176.870 0.039 0.000 1.075 75 L CA 0.117 54.985 54.840 0.047 0.000 0.867 75 L CB -0.129 41.955 42.059 0.042 0.000 1.097 75 L HN 0.588 nan 8.230 nan 0.000 0.485 76 R N -0.612 119.912 120.500 0.040 0.000 2.316 76 R HA 0.041 4.381 4.340 0.000 0.000 0.202 76 R C 0.574 176.884 176.300 0.016 0.000 1.029 76 R CA 0.724 56.839 56.100 0.026 0.000 1.018 76 R CB -0.184 30.136 30.300 0.035 0.000 0.888 76 R HN 0.068 nan 8.270 nan 0.000 0.471 77 T N -1.626 112.953 114.554 0.042 0.000 2.840 77 T HA 0.292 4.642 4.350 0.000 0.000 0.317 77 T C -0.303 174.448 174.700 0.086 0.000 1.401 77 T CA -0.299 61.827 62.100 0.043 0.000 1.028 77 T CB 1.587 70.487 68.868 0.053 0.000 1.317 77 T HN 0.148 nan 8.240 nan 0.000 0.495 78 S N 0.951 116.714 115.700 0.105 0.000 2.603 78 S HA 0.260 4.730 4.470 0.000 0.000 0.232 78 S C 0.224 175.020 174.600 0.328 0.000 1.016 78 S CA -0.333 57.964 58.200 0.161 0.000 0.976 78 S CB 0.086 63.292 63.200 0.011 0.000 0.921 78 S HN 0.745 nan 8.310 nan 0.000 0.516 79 D N 1.886 122.458 120.400 0.287 0.000 2.348 79 D HA 0.098 4.738 4.640 0.000 0.000 0.253 79 D C 1.196 177.667 176.300 0.285 0.000 1.161 79 D CA -0.015 54.167 54.000 0.303 0.000 0.876 79 D CB 1.871 42.862 40.800 0.318 0.000 1.160 79 D HN 0.017 nan 8.370 nan 0.000 0.459 80 V N 4.074 124.118 119.914 0.217 0.000 2.490 80 V HA -0.218 3.902 4.120 0.000 0.000 0.250 80 V C 2.118 178.327 176.094 0.192 0.000 1.061 80 V CA 2.014 64.425 62.300 0.185 0.000 1.064 80 V CB -0.121 31.787 31.823 0.143 0.000 0.670 80 V HN 0.596 nan 8.190 nan 0.000 0.461 81 S N -0.010 115.795 115.700 0.176 0.000 2.348 81 S HA -0.156 4.314 4.470 0.000 0.000 0.221 81 S C 1.617 176.272 174.600 0.092 0.000 1.033 81 S CA 2.125 60.386 58.200 0.102 0.000 1.010 81 S CB -0.492 62.666 63.200 -0.071 0.000 0.891 81 S HN 0.667 nan 8.310 nan 0.000 0.442 82 F N 1.313 121.348 119.950 0.142 0.000 2.234 82 F HA 0.009 4.536 4.527 0.000 0.000 0.299 82 F C 2.337 178.261 175.800 0.207 0.000 1.087 82 F CA 0.800 58.892 58.000 0.153 0.000 1.340 82 F CB -0.577 38.466 39.000 0.072 0.000 1.031 82 F HN 0.137 nan 8.300 nan 0.000 0.500 83 M N -0.318 119.472 119.600 0.317 0.000 2.086 83 M HA -0.198 4.282 4.480 0.000 0.000 0.261 83 M C 2.532 178.932 176.300 0.168 0.000 1.067 83 M CA 1.899 57.324 55.300 0.209 0.000 1.116 83 M CB -0.610 32.086 32.600 0.160 0.000 1.348 83 M HN 0.169 nan 8.290 nan 0.000 0.407 84 A N -0.932 122.005 122.820 0.195 0.000 1.930 84 A HA -0.209 4.111 4.320 0.000 0.000 0.217 84 A C 1.847 179.526 177.584 0.159 0.000 1.175 84 A CA 1.243 53.394 52.037 0.191 0.000 0.627 84 A CB -1.190 17.968 19.000 0.264 0.000 0.815 84 A HN 0.747 nan 8.150 nan 0.000 0.443 85 W N 1.309 122.542 121.300 -0.111 0.000 2.355 85 W HA -0.162 4.498 4.660 0.000 0.000 0.309 85 W C 1.367 177.776 176.519 -0.184 0.000 1.206 85 W CA 1.950 59.031 57.345 -0.439 0.000 1.284 85 W CB -0.121 28.994 29.460 -0.574 0.000 1.145 85 W HN 0.380 nan 8.180 nan 0.000 0.502 86 D N -0.140 120.322 120.400 0.104 0.000 2.117 86 D HA -0.173 4.467 4.640 0.000 0.000 0.197 86 D C 2.279 178.512 176.300 -0.112 0.000 0.987 86 D CA 2.071 56.064 54.000 -0.011 0.000 0.829 86 D CB -0.975 39.899 40.800 0.122 0.000 0.961 86 D HN 0.209 nan 8.370 nan 0.000 0.460 87 A N 0.805 123.593 122.820 -0.054 0.000 1.933 87 A HA -0.027 4.293 4.320 0.000 0.000 0.218 87 A C 2.281 179.800 177.584 -0.109 0.000 1.175 87 A CA 2.104 54.105 52.037 -0.061 0.000 0.628 87 A CB -0.651 18.338 19.000 -0.017 0.000 0.814 87 A HN 0.235 nan 8.150 nan 0.000 0.444 88 A N 0.228 122.952 122.820 -0.161 0.000 1.898 88 A HA -0.165 4.155 4.320 0.000 0.000 0.216 88 A C 1.822 179.231 177.584 -0.291 0.000 1.181 88 A CA 1.809 53.726 52.037 -0.201 0.000 0.620 88 A CB -0.665 18.196 19.000 -0.230 0.000 0.819 88 A HN 0.585 nan 8.150 nan 0.000 0.442 89 N N -0.393 118.035 118.700 -0.453 0.000 2.459 89 N HA 0.062 4.802 4.740 0.000 0.000 0.181 89 N C 1.347 176.709 175.510 -0.247 0.000 1.046 89 N CA 0.602 53.391 53.050 -0.435 0.000 0.904 89 N CB -0.149 37.937 38.487 -0.668 0.000 0.964 89 N HN 0.474 nan 8.380 nan 0.000 0.444 90 L N -1.018 120.093 121.223 -0.187 0.000 2.307 90 L HA 0.116 4.456 4.340 0.000 0.000 0.211 90 L C 0.870 177.684 176.870 -0.093 0.000 1.099 90 L CA 0.082 54.851 54.840 -0.117 0.000 0.816 90 L CB -0.090 41.916 42.059 -0.089 0.000 0.952 90 L HN 0.032 nan 8.230 nan 0.000 0.455 91 S N 0.204 115.847 115.700 -0.095 0.000 2.505 91 S HA 0.186 4.656 4.470 0.000 0.000 0.276 91 S C 1.358 175.921 174.600 -0.061 0.000 1.274 91 S CA -0.155 58.006 58.200 -0.064 0.000 1.053 91 S CB 1.487 64.657 63.200 -0.049 0.000 0.919 91 S HN 0.335 nan 8.310 nan 0.000 0.490 92 G N 2.902 111.675 108.800 -0.046 0.000 2.535 92 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 92 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 92 G C 1.366 176.247 174.900 -0.032 0.000 1.122 92 G CA 0.819 45.894 45.100 -0.042 0.000 0.769 92 G HN 0.943 nan 8.290 nan 0.000 0.549 93 S N -1.393 114.293 115.700 -0.023 0.000 2.535 93 S HA 0.383 4.853 4.470 0.000 0.000 0.214 93 S C 1.940 176.533 174.600 -0.012 0.000 0.980 93 S CA 0.915 59.111 58.200 -0.007 0.000 0.907 93 S CB 0.178 63.387 63.200 0.015 0.000 0.790 93 S HN 1.400 nan 8.310 nan 0.000 0.510 94 G N 1.172 109.949 108.800 -0.039 0.000 2.234 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 94 G C 0.022 174.893 174.900 -0.049 0.000 0.987 94 G CA 0.349 45.412 45.100 -0.061 0.000 0.625 94 G HN 0.514 nan 8.290 nan 0.000 0.532 95 I N 1.630 122.194 120.570 -0.009 0.000 2.385 95 I HA 0.658 4.828 4.170 0.000 0.000 0.294 95 I C 0.903 177.030 176.117 0.017 0.000 0.988 95 I CA 0.148 61.462 61.300 0.022 0.000 1.265 95 I CB 0.880 38.932 38.000 0.087 0.000 1.388 95 I HN 0.249 nan 8.210 nan 0.000 0.480 96 G N 6.143 114.963 108.800 0.032 0.000 2.680 96 G HA2 0.807 4.767 3.960 0.000 0.000 0.290 96 G HA3 0.807 4.767 3.960 0.000 0.000 0.290 96 G C -1.304 173.639 174.900 0.073 0.000 1.355 96 G CA -0.496 44.623 45.100 0.031 0.000 0.903 96 G HN 0.412 nan 8.290 nan 0.000 0.474 97 I N 0.226 120.828 120.570 0.054 0.000 2.533 97 I HA 0.587 4.757 4.170 0.000 0.000 0.290 97 I C 0.217 176.358 176.117 0.040 0.000 1.056 97 I CA -0.824 60.516 61.300 0.067 0.000 1.057 97 I CB 2.583 40.611 38.000 0.046 0.000 1.240 97 I HN 0.652 nan 8.210 nan 0.000 0.423 98 G N 6.302 115.147 108.800 0.074 0.000 2.566 98 G HA2 0.786 4.746 3.960 0.000 0.000 0.311 98 G HA3 0.786 4.746 3.960 0.000 0.000 0.311 98 G C -1.573 173.357 174.900 0.050 0.000 1.322 98 G CA -0.483 44.649 45.100 0.054 0.000 0.969 98 G HN 0.579 nan 8.290 nan 0.000 0.490 99 I N 0.737 121.292 120.570 -0.026 0.000 2.644 99 I HA 0.390 4.560 4.170 0.000 0.000 0.291 99 I C -0.528 175.603 176.117 0.023 0.000 1.180 99 I CA -0.738 60.562 61.300 -0.000 0.000 1.040 99 I CB 2.145 40.086 38.000 -0.099 0.000 1.255 99 I HN 0.524 nan 8.210 nan 0.000 0.422 100 Q N 3.328 123.222 119.800 0.158 0.000 2.249 100 Q HA 0.358 4.698 4.340 0.000 0.000 0.226 100 Q C 0.914 177.108 176.000 0.322 0.000 0.983 100 Q CA -0.586 55.355 55.803 0.229 0.000 0.930 100 Q CB 1.505 30.396 28.738 0.255 0.000 1.193 100 Q HN 0.718 nan 8.270 nan 0.000 0.508 101 S N 0.574 116.455 115.700 0.303 0.000 2.399 101 S HA -0.156 4.314 4.470 0.000 0.000 0.231 101 S C 1.426 176.302 174.600 0.459 0.000 1.022 101 S CA 1.405 59.754 58.200 0.248 0.000 0.983 101 S CB -0.090 63.230 63.200 0.199 0.000 0.803 101 S HN 0.516 nan 8.310 nan 0.000 0.480 102 K N 0.642 121.310 120.400 0.448 0.000 2.439 102 K HA 0.158 4.478 4.320 0.000 0.000 0.197 102 K C 1.437 178.211 176.600 0.290 0.000 1.041 102 K CA 1.070 57.626 56.287 0.448 0.000 0.970 102 K CB -0.149 32.562 32.500 0.351 0.000 0.773 102 K HN 0.413 nan 8.250 nan 0.000 0.479 103 G N 0.674 109.661 108.800 0.311 0.000 2.352 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.204 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.204 103 G C 0.173 175.250 174.900 0.295 0.000 1.004 103 G CA -0.059 45.235 45.100 0.323 0.000 0.648 103 G HN 0.298 nan 8.290 nan 0.000 0.491 104 T N 2.679 117.362 114.554 0.215 0.000 2.891 104 T HA 0.433 4.783 4.350 0.000 0.000 0.296 104 T C 0.194 175.025 174.700 0.219 0.000 1.025 104 T CA 1.437 63.649 62.100 0.186 0.000 1.149 104 T CB 0.908 69.857 68.868 0.135 0.000 1.007 104 T HN 0.469 nan 8.240 nan 0.000 0.528 105 T N 2.424 117.134 114.554 0.260 0.000 2.909 105 T HA 0.650 5.000 4.350 0.000 0.000 0.299 105 T C -0.885 174.027 174.700 0.353 0.000 1.073 105 T CA -0.709 61.561 62.100 0.284 0.000 0.999 105 T CB 2.013 71.053 68.868 0.286 0.000 1.098 105 T HN 0.595 nan 8.240 nan 0.000 0.477 106 V N 2.939 123.008 119.914 0.258 0.000 2.888 106 V HA 0.675 4.795 4.120 0.000 0.000 0.309 106 V C -1.698 174.500 176.094 0.173 0.000 1.114 106 V CA -0.985 61.430 62.300 0.192 0.000 0.940 106 V CB 1.646 33.511 31.823 0.070 0.000 1.021 106 V HN 0.912 nan 8.190 nan 0.000 0.426 107 I N 7.069 127.724 120.570 0.142 0.000 2.307 107 I HA 0.488 4.658 4.170 0.000 0.000 0.289 107 I C -0.102 176.013 176.117 -0.004 0.000 1.021 107 I CA -0.435 60.935 61.300 0.117 0.000 1.224 107 I CB 0.764 38.873 38.000 0.181 0.000 1.376 107 I HN 0.702 nan 8.210 nan 0.000 0.470 108 H N 5.723 124.794 119.070 0.001 0.000 2.649 108 H HA 0.540 5.096 4.556 -0.000 0.000 0.337 108 H C -0.922 174.364 175.328 -0.069 0.000 1.282 108 H CA -0.368 55.666 56.048 -0.023 0.000 1.333 108 H CB 2.152 31.937 29.762 0.039 0.000 1.787 108 H HN 0.398 nan 8.280 nan 0.000 0.632 109 Q N 1.577 121.549 119.800 0.286 0.000 2.295 109 Q HA 0.224 4.564 4.340 0.000 0.000 0.268 109 Q C -0.742 175.264 176.000 0.010 0.000 1.010 109 Q CA -0.651 55.188 55.803 0.060 0.000 0.856 109 Q CB 2.000 30.736 28.738 -0.003 0.000 1.349 109 Q HN 0.753 nan 8.270 nan 0.000 0.412 110 R N 1.689 122.106 120.500 -0.139 0.000 2.971 110 R HA -0.023 4.317 4.340 0.000 0.000 0.278 110 R C 0.120 176.400 176.300 -0.033 0.000 1.022 110 R CA 0.962 56.926 56.100 -0.226 0.000 1.187 110 R CB 0.275 30.442 30.300 -0.223 0.000 1.126 110 R HN 0.779 nan 8.270 nan 0.000 0.510 111 D N -1.804 118.613 120.400 0.028 0.000 2.429 111 D HA -0.220 4.420 4.640 0.000 0.000 0.162 111 D C -0.006 176.378 176.300 0.140 0.000 1.615 111 D CA 1.548 55.598 54.000 0.082 0.000 1.630 111 D CB -0.874 39.947 40.800 0.035 0.000 1.347 111 D HN 0.299 nan 8.370 nan 0.000 0.454 112 L N 1.227 122.561 121.223 0.186 0.000 2.436 112 L HA 0.247 4.587 4.340 0.000 0.000 0.265 112 L C 1.160 178.181 176.870 0.252 0.000 1.168 112 L CA -0.511 54.456 54.840 0.212 0.000 0.815 112 L CB 0.460 42.692 42.059 0.289 0.000 1.109 112 L HN -0.020 nan 8.230 nan 0.000 0.462 113 L N 3.344 124.634 121.223 0.112 0.000 2.461 113 L HA 0.043 4.383 4.340 0.000 0.000 0.272 113 L C -1.319 175.469 176.870 -0.137 0.000 1.197 113 L CA -1.275 53.541 54.840 -0.041 0.000 0.836 113 L CB 0.302 42.325 42.059 -0.060 0.000 1.105 113 L HN 0.438 nan 8.230 nan 0.000 0.477 114 P HA -0.206 nan 4.420 nan 0.000 0.216 114 P C 1.368 178.441 177.300 -0.378 0.000 1.157 114 P CA 1.496 64.037 63.100 -0.933 0.000 0.880 114 P CB 0.158 30.979 31.700 -1.465 0.000 0.791 115 L N -2.000 119.041 121.223 -0.304 0.000 2.599 115 L HA 0.075 4.415 4.340 0.000 0.000 0.230 115 L C 1.403 178.209 176.870 -0.106 0.000 1.141 115 L CA 0.116 54.857 54.840 -0.164 0.000 0.877 115 L CB -0.431 41.562 42.059 -0.110 0.000 1.009 115 L HN 0.041 nan 8.230 nan 0.000 0.447 116 S N 0.356 116.013 115.700 -0.072 0.000 2.719 116 S HA 0.536 5.006 4.470 0.000 0.000 0.285 116 S C -0.333 174.091 174.600 -0.294 0.000 1.137 116 S CA -0.568 57.568 58.200 -0.107 0.000 1.012 116 S CB 1.016 64.191 63.200 -0.040 0.000 1.134 116 S HN 0.532 nan 8.310 nan 0.000 0.544 117 N N -0.533 117.968 118.700 -0.332 0.000 3.465 117 N HA 0.098 4.838 4.740 0.000 0.000 0.244 117 N C -0.278 175.041 175.510 -0.319 0.000 1.454 117 N CA -0.661 52.058 53.050 -0.552 0.000 0.865 117 N CB 0.210 38.367 38.487 -0.550 0.000 1.439 117 N HN 0.465 nan 8.380 nan 0.000 0.480 118 L N -0.419 120.606 121.223 -0.330 0.000 2.189 118 L HA 0.284 4.624 4.340 0.000 0.000 0.199 118 L C 0.270 177.003 176.870 -0.228 0.000 1.074 118 L CA 0.945 55.583 54.840 -0.335 0.000 0.783 118 L CB -0.079 41.601 42.059 -0.632 0.000 0.955 118 L HN 0.541 nan 8.230 nan 0.000 0.460 119 E N 0.020 120.105 120.200 -0.191 0.000 2.340 119 E HA 0.503 4.853 4.350 0.000 0.000 0.273 119 E C -1.666 174.726 176.600 -0.346 0.000 0.891 119 E CA -0.638 55.634 56.400 -0.214 0.000 0.757 119 E CB 3.249 32.956 29.700 0.011 0.000 1.231 119 E HN -0.158 nan 8.360 nan 0.000 0.439 120 L N 1.815 122.647 121.223 -0.650 0.000 2.370 120 L HA 0.603 4.943 4.340 0.000 0.000 0.266 120 L C -1.849 174.399 176.870 -1.035 0.000 1.002 120 L CA -0.445 54.054 54.840 -0.568 0.000 0.818 120 L CB 1.266 43.137 42.059 -0.314 0.000 1.325 120 L HN 0.516 nan 8.230 nan 0.000 0.418 121 F N 2.577 122.513 119.950 -0.024 0.000 2.769 121 F HA 0.261 4.788 4.527 -0.000 0.000 0.358 121 F C 0.989 176.777 175.800 -0.020 0.000 1.285 121 F CA -0.256 57.725 58.000 -0.032 0.000 1.199 121 F CB 1.122 40.093 39.000 -0.048 0.000 1.558 121 F HN 0.533 nan 8.300 nan 0.000 0.583 122 S N -0.338 115.372 115.700 0.017 0.000 2.603 122 S HA 0.048 4.518 4.470 0.000 0.000 0.220 122 S C 0.511 175.126 174.600 0.024 0.000 0.967 122 S CA 0.153 58.361 58.200 0.014 0.000 0.920 122 S CB -0.191 62.992 63.200 -0.028 0.000 0.773 122 S HN 0.639 nan 8.310 nan 0.000 0.529 123 Q N 0.340 120.162 119.800 0.036 0.000 3.122 123 Q HA 0.564 4.904 4.340 0.000 0.000 0.282 123 Q C 0.954 176.950 176.000 -0.007 0.000 0.947 123 Q CA -0.157 55.654 55.803 0.014 0.000 0.812 123 Q CB 1.177 29.925 28.738 0.016 0.000 1.333 123 Q HN 0.414 nan 8.270 nan 0.000 0.430 124 A N 2.102 124.920 122.820 -0.004 0.000 1.909 124 A HA -0.196 4.124 4.320 0.000 0.000 0.221 124 A C -0.613 176.909 177.584 -0.103 0.000 1.223 124 A CA 1.800 53.832 52.037 -0.010 0.000 0.658 124 A CB -1.340 17.675 19.000 0.025 0.000 0.831 124 A HN 0.447 nan 8.150 nan 0.000 0.462 125 P HA -0.147 nan 4.420 nan 0.000 0.219 125 P C 1.012 178.195 177.300 -0.196 0.000 1.144 125 P CA 1.006 63.846 63.100 -0.432 0.000 0.806 125 P CB -0.124 31.021 31.700 -0.925 0.000 0.771 126 L N -2.531 118.628 121.223 -0.105 0.000 2.567 126 L HA 0.078 4.418 4.340 0.000 0.000 0.225 126 L C 0.879 177.709 176.870 -0.066 0.000 1.119 126 L CA -0.169 54.641 54.840 -0.050 0.000 0.871 126 L CB -0.386 41.665 42.059 -0.014 0.000 1.036 126 L HN -0.045 nan 8.230 nan 0.000 0.459 127 L N 0.955 122.114 121.223 -0.106 0.000 2.367 127 L HA 0.176 4.516 4.340 0.000 0.000 0.275 127 L C 0.719 177.501 176.870 -0.146 0.000 1.129 127 L CA -0.098 54.605 54.840 -0.229 0.000 0.839 127 L CB 0.784 42.585 42.059 -0.430 0.000 1.133 127 L HN 0.148 nan 8.230 nan 0.000 0.453 128 T N -0.577 113.881 114.554 -0.159 0.000 2.952 128 T HA 0.414 4.764 4.350 0.000 0.000 0.286 128 T C 1.201 175.930 174.700 0.048 0.000 1.024 128 T CA -0.949 61.137 62.100 -0.023 0.000 1.029 128 T CB 1.432 70.288 68.868 -0.019 0.000 1.094 128 T HN 0.443 nan 8.240 nan 0.000 0.515 129 L N 0.258 121.572 121.223 0.151 0.000 2.127 129 L HA -0.107 4.233 4.340 0.000 0.000 0.211 129 L C 2.655 179.607 176.870 0.136 0.000 1.089 129 L CA 1.487 56.462 54.840 0.224 0.000 0.757 129 L CB -0.616 41.524 42.059 0.135 0.000 0.899 129 L HN 0.749 nan 8.230 nan 0.000 0.434 130 E N -0.504 119.726 120.200 0.051 0.000 2.047 130 E HA -0.161 4.189 4.350 0.000 0.000 0.191 130 E C 2.100 178.682 176.600 -0.029 0.000 0.987 130 E CA 1.696 58.105 56.400 0.015 0.000 0.799 130 E CB -0.514 29.186 29.700 0.001 0.000 0.752 130 E HN 0.296 nan 8.360 nan 0.000 0.449 131 T N 0.290 114.780 114.554 -0.107 0.000 2.720 131 T HA -0.174 4.176 4.350 0.000 0.000 0.268 131 T C 1.336 175.871 174.700 -0.276 0.000 1.037 131 T CA 1.298 63.261 62.100 -0.227 0.000 1.144 131 T CB -0.454 68.196 68.868 -0.362 0.000 0.864 131 T HN 0.166 nan 8.240 nan 0.000 0.444 132 Y N 1.226 121.439 120.300 -0.145 0.000 2.274 132 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 132 Y C 2.634 178.473 175.900 -0.103 0.000 1.145 132 Y CA 0.784 58.796 58.100 -0.147 0.000 1.203 132 Y CB -0.377 38.036 38.460 -0.077 0.000 0.984 132 Y HN 0.006 nan 8.280 nan 0.000 0.533 133 R N 0.464 121.013 120.500 0.081 0.000 2.081 133 R HA -0.125 4.215 4.340 0.000 0.000 0.235 133 R C 1.875 178.178 176.300 0.005 0.000 1.131 133 R CA 1.563 57.687 56.100 0.039 0.000 0.960 133 R CB -0.450 29.868 30.300 0.029 0.000 0.856 133 R HN 0.190 nan 8.270 nan 0.000 0.436 134 Q N -0.008 119.777 119.800 -0.025 0.000 2.230 134 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 134 Q C 2.192 178.174 176.000 -0.030 0.000 0.963 134 Q CA 1.165 56.950 55.803 -0.030 0.000 0.866 134 Q CB -0.002 28.715 28.738 -0.034 0.000 0.931 134 Q HN 0.456 nan 8.270 nan 0.000 0.452 135 I N -0.047 120.477 120.570 -0.077 0.000 2.252 135 I HA -0.171 3.999 4.170 0.000 0.000 0.245 135 I C 2.220 178.355 176.117 0.031 0.000 1.102 135 I CA 1.176 62.439 61.300 -0.062 0.000 1.385 135 I CB -0.478 37.393 38.000 -0.215 0.000 1.064 135 I HN 0.190 nan 8.210 nan 0.000 0.414 136 G N 0.812 109.626 108.800 0.023 0.000 2.408 136 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 136 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 136 G C 1.728 176.640 174.900 0.021 0.000 1.150 136 G CA 0.452 45.570 45.100 0.030 0.000 0.776 136 G HN 0.293 nan 8.290 nan 0.000 0.542 137 K N 0.309 120.712 120.400 0.004 0.000 2.002 137 K HA -0.073 4.247 4.320 0.000 0.000 0.209 137 K C 2.430 179.003 176.600 -0.045 0.000 1.048 137 K CA 1.386 57.662 56.287 -0.017 0.000 0.930 137 K CB -0.209 32.277 32.500 -0.024 0.000 0.714 137 K HN 0.118 nan 8.250 nan 0.000 0.438 138 N N 0.694 119.365 118.700 -0.048 0.000 2.104 138 N HA -0.155 4.585 4.740 0.000 0.000 0.190 138 N C 1.633 177.068 175.510 -0.125 0.000 1.024 138 N CA 1.475 54.430 53.050 -0.158 0.000 0.853 138 N CB -0.358 38.100 38.487 -0.047 0.000 1.008 138 N HN 0.235 nan 8.380 nan 0.000 0.424 139 A N 0.649 123.542 122.820 0.121 0.000 1.883 139 A HA -0.083 4.237 4.320 0.000 0.000 0.217 139 A C 2.303 179.975 177.584 0.146 0.000 1.186 139 A CA 2.151 54.338 52.037 0.250 0.000 0.624 139 A CB -1.194 17.909 19.000 0.171 0.000 0.822 139 A HN 0.334 nan 8.150 nan 0.000 0.444 140 A N -0.606 122.247 122.820 0.056 0.000 1.933 140 A HA -0.174 4.146 4.320 0.000 0.000 0.218 140 A C 2.200 179.787 177.584 0.005 0.000 1.175 140 A CA 1.517 53.574 52.037 0.034 0.000 0.628 140 A CB -0.469 18.539 19.000 0.015 0.000 0.814 140 A HN 0.443 nan 8.150 nan 0.000 0.444 141 R N -1.420 119.037 120.500 -0.073 0.000 2.096 141 R HA -0.141 4.199 4.340 0.000 0.000 0.235 141 R C 1.862 178.098 176.300 -0.107 0.000 1.127 141 R CA 1.529 57.547 56.100 -0.137 0.000 0.968 141 R CB -0.819 29.323 30.300 -0.264 0.000 0.861 141 R HN 0.696 nan 8.270 nan 0.000 0.440 142 Y N 0.606 120.919 120.300 0.022 0.000 2.263 142 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 142 Y C 2.518 178.428 175.900 0.015 0.000 1.130 142 Y CA 0.713 58.825 58.100 0.020 0.000 1.179 142 Y CB -0.742 37.734 38.460 0.027 0.000 0.998 142 Y HN 0.069 nan 8.280 nan 0.000 0.532 143 A N 0.348 123.269 122.820 0.167 0.000 1.933 143 A HA -0.169 4.151 4.320 0.000 0.000 0.218 143 A C 2.042 179.664 177.584 0.063 0.000 1.175 143 A CA 1.254 53.348 52.037 0.096 0.000 0.628 143 A CB -0.476 18.567 19.000 0.072 0.000 0.814 143 A HN 0.349 nan 8.150 nan 0.000 0.444 144 R N -0.505 120.025 120.500 0.049 0.000 2.346 144 R HA 0.086 4.426 4.340 0.000 0.000 0.225 144 R C -0.286 176.035 176.300 0.035 0.000 0.987 144 R CA 0.312 56.430 56.100 0.030 0.000 1.106 144 R CB -0.249 30.058 30.300 0.012 0.000 1.090 144 R HN 0.503 nan 8.270 nan 0.000 0.502 145 K N 0.846 121.283 120.400 0.062 0.000 3.016 145 K HA -0.218 4.102 4.320 0.000 0.000 0.262 145 K C -0.488 176.149 176.600 0.061 0.000 1.043 145 K CA 1.035 57.364 56.287 0.070 0.000 0.761 145 K CB -0.893 31.634 32.500 0.045 0.000 1.230 145 K HN 0.451 nan 8.250 nan 0.000 0.485 146 E N -0.204 120.024 120.200 0.048 0.000 2.284 146 E HA 0.306 4.656 4.350 0.000 0.000 0.255 146 E C -0.113 176.504 176.600 0.027 0.000 1.052 146 E CA -0.661 55.746 56.400 0.013 0.000 0.904 146 E CB 1.438 31.118 29.700 -0.034 0.000 1.217 146 E HN 0.025 nan 8.360 nan 0.000 0.438 147 S N 1.922 117.620 115.700 -0.003 0.000 2.078 147 S HA 0.231 4.701 4.470 0.000 0.000 0.168 147 S C -2.297 172.266 174.600 -0.062 0.000 1.542 147 S CA -1.474 56.740 58.200 0.024 0.000 1.223 147 S CB -0.103 63.130 63.200 0.054 0.000 1.152 147 S HN 0.249 nan 8.310 nan 0.000 0.452 148 P HA 0.122 nan 4.420 nan 0.000 0.269 148 P C -0.206 177.031 177.300 -0.105 0.000 1.209 148 P CA -0.100 62.871 63.100 -0.213 0.000 0.776 148 P CB 0.582 32.048 31.700 -0.390 0.000 0.876 149 S N 2.607 118.276 115.700 -0.051 0.000 2.525 149 S HA 0.194 4.664 4.470 0.000 0.000 0.285 149 S C -2.215 172.396 174.600 0.019 0.000 1.283 149 S CA -1.014 57.184 58.200 -0.003 0.000 1.072 149 S CB -0.835 62.364 63.200 -0.002 0.000 0.867 149 S HN 0.296 nan 8.310 nan 0.000 0.492 150 P HA 0.065 nan 4.420 nan 0.000 0.266 150 P C -0.438 176.921 177.300 0.098 0.000 1.193 150 P CA -0.392 62.773 63.100 0.109 0.000 0.770 150 P CB 0.310 32.062 31.700 0.085 0.000 0.836 151 V N 5.649 125.665 119.914 0.169 0.000 2.540 151 V HA 0.009 4.129 4.120 0.000 0.000 0.297 151 V C -1.764 174.419 176.094 0.148 0.000 1.024 151 V CA -0.827 61.581 62.300 0.181 0.000 1.105 151 V CB -0.448 31.570 31.823 0.326 0.000 0.938 151 V HN 0.595 nan 8.190 nan 0.000 0.482 152 P HA 0.025 nan 4.420 nan 0.000 0.260 152 P C -0.251 177.091 177.300 0.069 0.000 1.185 152 P CA 0.148 63.282 63.100 0.058 0.000 0.763 152 P CB 0.158 31.882 31.700 0.039 0.000 0.776 153 V N 4.950 124.879 119.914 0.025 0.000 2.763 153 V HA 0.097 4.217 4.120 0.000 0.000 0.306 153 V C 0.859 176.964 176.094 0.019 0.000 1.059 153 V CA 0.096 62.396 62.300 0.001 0.000 1.138 153 V CB 0.664 32.455 31.823 -0.052 0.000 0.940 153 V HN 0.387 nan 8.190 nan 0.000 0.489 154 V N 1.590 121.522 119.914 0.030 0.000 2.769 154 V HA 0.859 4.979 4.120 0.000 0.000 0.312 154 V C -0.611 175.492 176.094 0.015 0.000 1.061 154 V CA -0.847 61.468 62.300 0.025 0.000 0.931 154 V CB 1.963 33.805 31.823 0.032 0.000 1.010 154 V HN 0.925 nan 8.190 nan 0.000 0.433 155 N N 1.038 119.746 118.700 0.014 0.000 2.371 155 N HA 0.445 5.185 4.740 0.000 0.000 0.280 155 N C -2.243 173.279 175.510 0.021 0.000 1.084 155 N CA -0.320 52.738 53.050 0.014 0.000 0.892 155 N CB 2.432 40.922 38.487 0.005 0.000 1.653 155 N HN 1.003 nan 8.380 nan 0.000 0.480 156 D N 2.104 122.522 120.400 0.030 0.000 2.575 156 D HA 0.102 4.742 4.640 0.000 0.000 0.250 156 D C 0.571 176.895 176.300 0.040 0.000 1.279 156 D CA -0.242 53.781 54.000 0.038 0.000 0.925 156 D CB 1.518 42.352 40.800 0.056 0.000 1.261 156 D HN 0.774 nan 8.370 nan 0.000 0.567 157 Q N 2.824 122.641 119.800 0.028 0.000 2.308 157 Q HA -0.151 4.189 4.340 0.000 0.000 0.209 157 Q C 0.615 176.631 176.000 0.027 0.000 0.985 157 Q CA 1.088 56.905 55.803 0.023 0.000 0.881 157 Q CB 0.082 28.828 28.738 0.014 0.000 0.917 157 Q HN 0.381 nan 8.270 nan 0.000 0.443 158 M N 0.230 119.851 119.600 0.034 0.000 2.428 158 M HA 0.091 4.571 4.480 0.000 0.000 0.239 158 M C 1.644 177.978 176.300 0.057 0.000 1.121 158 M CA 0.109 55.425 55.300 0.028 0.000 1.019 158 M CB 0.381 32.989 32.600 0.013 0.000 1.485 158 M HN 0.088 nan 8.290 nan 0.000 0.484 159 V N 0.608 120.588 119.914 0.110 0.000 2.295 159 V HA -0.272 3.848 4.120 0.000 0.000 0.246 159 V C 2.542 178.759 176.094 0.206 0.000 1.049 159 V CA 2.062 64.501 62.300 0.231 0.000 1.024 159 V CB -0.778 31.155 31.823 0.184 0.000 0.648 159 V HN 0.481 nan 8.190 nan 0.000 0.447 160 R N 0.628 121.193 120.500 0.108 0.000 2.073 160 R HA -0.151 4.189 4.340 0.000 0.000 0.234 160 R C -0.015 176.308 176.300 0.039 0.000 1.134 160 R CA 2.011 58.158 56.100 0.078 0.000 0.952 160 R CB -1.414 28.914 30.300 0.046 0.000 0.850 160 R HN 0.406 nan 8.270 nan 0.000 0.433 161 P HA -0.162 nan 4.420 nan 0.000 0.216 161 P C 0.614 177.862 177.300 -0.088 0.000 1.150 161 P CA 1.522 64.604 63.100 -0.029 0.000 0.837 161 P CB -0.010 31.673 31.700 -0.028 0.000 0.786 162 K N -2.111 118.201 120.400 -0.146 0.000 2.137 162 K HA 0.023 4.343 4.320 0.000 0.000 0.202 162 K C 1.130 177.376 176.600 -0.591 0.000 1.052 162 K CA 1.169 57.208 56.287 -0.414 0.000 0.961 162 K CB -0.024 32.142 32.500 -0.557 0.000 0.741 162 K HN 0.087 nan 8.250 nan 0.000 0.452 163 F N -0.744 119.187 119.950 -0.032 0.000 2.752 163 F HA 0.204 4.731 4.527 0.000 0.000 0.310 163 F C 1.815 177.586 175.800 -0.047 0.000 1.097 163 F CA -0.281 57.686 58.000 -0.054 0.000 1.238 163 F CB -0.127 38.834 39.000 -0.066 0.000 1.061 163 F HN -0.108 nan 8.300 nan 0.000 0.591 164 M N 0.858 120.536 119.600 0.131 0.000 2.088 164 M HA -0.271 4.209 4.480 0.000 0.000 0.256 164 M C 2.388 178.732 176.300 0.073 0.000 1.071 164 M CA 2.413 57.764 55.300 0.086 0.000 1.097 164 M CB -0.159 32.475 32.600 0.056 0.000 1.315 164 M HN 0.154 nan 8.290 nan 0.000 0.406 165 A N -0.094 122.758 122.820 0.054 0.000 1.933 165 A HA -0.236 4.084 4.320 0.000 0.000 0.218 165 A C 2.144 179.775 177.584 0.080 0.000 1.175 165 A CA 2.130 54.201 52.037 0.057 0.000 0.628 165 A CB -0.779 18.241 19.000 0.035 0.000 0.814 165 A HN 0.647 nan 8.150 nan 0.000 0.444 166 K N -0.442 119.998 120.400 0.066 0.000 2.097 166 K HA -0.005 4.315 4.320 0.000 0.000 0.205 166 K C 2.134 178.749 176.600 0.025 0.000 1.050 166 K CA 1.005 57.320 56.287 0.047 0.000 0.938 166 K CB -0.289 32.211 32.500 -0.001 0.000 0.718 166 K HN 0.370 nan 8.250 nan 0.000 0.442 167 A N 1.165 124.010 122.820 0.041 0.000 1.902 167 A HA -0.115 4.205 4.320 0.000 0.000 0.217 167 A C 2.324 180.025 177.584 0.195 0.000 1.181 167 A CA 1.845 53.926 52.037 0.074 0.000 0.623 167 A CB -0.809 18.228 19.000 0.062 0.000 0.818 167 A HN 0.456 nan 8.150 nan 0.000 0.443 168 A N -0.205 122.714 122.820 0.165 0.000 1.877 168 A HA -0.068 4.252 4.320 0.000 0.000 0.216 168 A C 2.185 179.913 177.584 0.241 0.000 1.186 168 A CA 1.547 53.700 52.037 0.194 0.000 0.620 168 A CB -0.653 18.427 19.000 0.133 0.000 0.822 168 A HN 0.478 nan 8.150 nan 0.000 0.443 169 L N -2.040 119.328 121.223 0.241 0.000 2.046 169 L HA -0.178 4.162 4.340 0.000 0.000 0.208 169 L C 2.558 179.643 176.870 0.359 0.000 1.077 169 L CA 1.457 56.456 54.840 0.264 0.000 0.747 169 L CB -0.581 41.639 42.059 0.269 0.000 0.896 169 L HN 0.447 nan 8.230 nan 0.000 0.432 170 F N -1.052 118.981 119.950 0.139 0.000 2.134 170 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 170 F C 2.741 178.647 175.800 0.177 0.000 1.097 170 F CA 1.225 59.315 58.000 0.150 0.000 1.264 170 F CB -0.262 38.833 39.000 0.159 0.000 1.001 170 F HN 0.200 nan 8.300 nan 0.000 0.479 171 H N 0.117 119.355 119.070 0.279 0.000 2.428 171 H HA -0.122 4.434 4.556 0.000 0.000 0.296 171 H C 2.241 177.644 175.328 0.125 0.000 1.062 171 H CA 0.989 57.145 56.048 0.180 0.000 1.350 171 H CB 0.217 30.070 29.762 0.152 0.000 1.403 171 H HN 0.105 nan 8.280 nan 0.000 0.533 172 I N 1.495 122.133 120.570 0.113 0.000 2.179 172 I HA -0.267 3.903 4.170 0.000 0.000 0.242 172 I C 2.601 178.703 176.117 -0.025 0.000 1.088 172 I CA 1.259 62.569 61.300 0.018 0.000 1.357 172 I CB -1.036 37.003 38.000 0.065 0.000 1.051 172 I HN 0.251 nan 8.210 nan 0.000 0.409 173 K N 1.186 121.598 120.400 0.021 0.000 1.985 173 K HA -0.263 4.057 4.320 0.000 0.000 0.210 173 K C 2.143 178.779 176.600 0.060 0.000 1.047 173 K CA 2.032 58.331 56.287 0.019 0.000 0.932 173 K CB -0.183 32.314 32.500 -0.005 0.000 0.716 173 K HN 0.204 nan 8.250 nan 0.000 0.439 174 E N -0.199 120.030 120.200 0.048 0.000 2.070 174 E HA -0.191 4.159 4.350 0.000 0.000 0.197 174 E C 1.590 178.203 176.600 0.021 0.000 1.004 174 E CA 2.266 58.712 56.400 0.076 0.000 0.805 174 E CB -0.188 29.564 29.700 0.085 0.000 0.744 174 E HN 0.344 nan 8.360 nan 0.000 0.451 175 T N 0.782 115.244 114.554 -0.153 0.000 2.929 175 T HA -0.088 4.262 4.350 0.000 0.000 0.271 175 T C 1.523 176.136 174.700 -0.144 0.000 1.085 175 T CA 0.827 62.807 62.100 -0.199 0.000 1.125 175 T CB -0.068 68.597 68.868 -0.338 0.000 0.874 175 T HN 0.062 nan 8.240 nan 0.000 0.494 176 K N 0.821 121.122 120.400 -0.166 0.000 2.280 176 K HA -0.070 4.250 4.320 0.000 0.000 0.202 176 K C 1.192 177.495 176.600 -0.495 0.000 1.047 176 K CA 1.178 57.274 56.287 -0.318 0.000 0.942 176 K CB -0.242 32.018 32.500 -0.399 0.000 0.739 176 K HN 0.560 nan 8.250 nan 0.000 0.457 177 H N -1.125 117.848 119.070 -0.162 0.000 2.517 177 H HA 0.137 4.693 4.556 0.000 0.000 0.282 177 H C -0.166 175.110 175.328 -0.087 0.000 1.023 177 H CA -0.358 55.590 56.048 -0.168 0.000 1.169 177 H CB 0.379 29.990 29.762 -0.252 0.000 1.454 177 H HN -0.229 nan 8.280 nan 0.000 0.556 178 V N 1.931 121.831 119.914 -0.023 0.000 2.572 178 V HA 0.016 4.136 4.120 0.000 0.000 0.291 178 V C 0.151 176.232 176.094 -0.021 0.000 1.039 178 V CA -0.183 62.111 62.300 -0.010 0.000 1.055 178 V CB 1.151 32.955 31.823 -0.032 0.000 0.969 178 V HN 0.072 nan 8.190 nan 0.000 0.482 179 V N 5.430 125.343 119.914 -0.001 0.000 2.313 179 V HA 0.236 4.356 4.120 0.000 0.000 0.278 179 V C 0.193 176.283 176.094 -0.006 0.000 1.017 179 V CA -0.760 61.537 62.300 -0.005 0.000 0.823 179 V CB 1.234 33.063 31.823 0.011 0.000 1.010 179 V HN 0.989 nan 8.190 nan 0.000 0.443 180 Q N 4.619 124.409 119.800 -0.017 0.000 2.687 180 Q HA -0.130 4.210 4.340 0.000 0.000 0.341 180 Q C 0.680 176.676 176.000 -0.008 0.000 1.074 180 Q CA 1.447 57.240 55.803 -0.018 0.000 1.115 180 Q CB -0.271 28.453 28.738 -0.023 0.000 0.996 180 Q HN 0.774 nan 8.270 nan 0.000 0.397 181 D N 0.615 121.012 120.400 -0.004 0.000 2.978 181 D HA -0.252 4.388 4.640 0.000 0.000 0.205 181 D C -0.420 175.888 176.300 0.013 0.000 1.093 181 D CA 1.271 55.275 54.000 0.006 0.000 1.006 181 D CB -1.645 39.157 40.800 0.003 0.000 1.116 181 D HN 0.799 nan 8.370 nan 0.000 0.419 182 A N 0.806 123.634 122.820 0.013 0.000 2.540 182 A HA 0.204 4.524 4.320 0.000 0.000 0.239 182 A C 0.681 178.278 177.584 0.021 0.000 1.061 182 A CA 0.453 52.500 52.037 0.017 0.000 0.758 182 A CB 0.267 19.279 19.000 0.020 0.000 0.991 182 A HN 0.175 nan 8.150 nan 0.000 0.502 183 E N 2.462 122.673 120.200 0.018 0.000 2.392 183 E HA 0.265 4.615 4.350 0.000 0.000 0.259 183 E C -2.198 174.410 176.600 0.013 0.000 1.108 183 E CA -1.310 55.099 56.400 0.016 0.000 0.916 183 E CB -0.006 29.700 29.700 0.009 0.000 0.989 183 E HN 0.499 nan 8.360 nan 0.000 0.432 184 P HA 0.006 nan 4.420 nan 0.000 0.270 184 P C -1.089 176.204 177.300 -0.011 0.000 1.223 184 P CA -0.070 63.030 63.100 0.001 0.000 0.785 184 P CB 0.536 32.231 31.700 -0.009 0.000 0.923 185 V N 1.601 121.503 119.914 -0.019 0.000 2.487 185 V HA 0.227 4.347 4.120 0.000 0.000 0.298 185 V C 0.185 176.238 176.094 -0.069 0.000 1.028 185 V CA -0.495 61.785 62.300 -0.033 0.000 0.860 185 V CB 1.755 33.568 31.823 -0.016 0.000 0.991 185 V HN 0.508 nan 8.190 nan 0.000 0.427 186 T N 6.473 120.964 114.554 -0.105 0.000 2.928 186 T HA 0.327 4.677 4.350 0.000 0.000 0.305 186 T C -0.135 174.416 174.700 -0.249 0.000 1.035 186 T CA 0.306 62.297 62.100 -0.183 0.000 1.145 186 T CB 0.032 68.755 68.868 -0.242 0.000 0.963 186 T HN 0.356 nan 8.240 nan 0.000 0.545 187 L N 4.220 125.307 121.223 -0.227 0.000 2.318 187 L HA 0.352 4.692 4.340 0.000 0.000 0.277 187 L C 0.063 176.827 176.870 -0.176 0.000 1.008 187 L CA -0.796 53.940 54.840 -0.173 0.000 0.846 187 L CB 0.780 42.791 42.059 -0.079 0.000 1.220 187 L HN 0.753 nan 8.230 nan 0.000 0.423 188 H N 3.558 122.627 119.070 -0.002 0.000 2.764 188 H HA 0.222 4.778 4.556 -0.000 0.000 0.341 188 H C -0.066 175.259 175.328 -0.006 0.000 1.072 188 H CA -0.357 55.688 56.048 -0.005 0.000 1.444 188 H CB 1.266 31.024 29.762 -0.007 0.000 1.458 188 H HN 0.321 nan 8.280 nan 0.000 0.572 189 I N 3.977 124.612 120.570 0.108 0.000 2.282 189 I HA 0.065 4.235 4.170 0.000 0.000 0.290 189 I C -0.148 175.987 176.117 0.030 0.000 1.090 189 I CA -0.543 60.788 61.300 0.051 0.000 1.231 189 I CB -0.094 37.921 38.000 0.024 0.000 1.434 189 I HN 0.574 nan 8.210 nan 0.000 0.487 190 D N 5.238 125.654 120.400 0.026 0.000 2.308 190 D HA 0.269 4.909 4.640 0.000 0.000 0.251 190 D C -0.186 176.095 176.300 -0.031 0.000 1.127 190 D CA -0.254 53.740 54.000 -0.010 0.000 0.876 190 D CB 1.983 42.782 40.800 -0.002 0.000 1.176 190 D HN 0.155 nan 8.370 nan 0.000 0.446 191 L N 3.577 124.747 121.223 -0.089 0.000 2.255 191 L HA 0.310 4.650 4.340 0.000 0.000 0.289 191 L C -0.848 175.937 176.870 -0.143 0.000 1.046 191 L CA -0.366 54.391 54.840 -0.139 0.000 0.816 191 L CB 1.133 43.017 42.059 -0.291 0.000 1.197 191 L HN 0.100 nan 8.230 nan 0.000 0.427 192 V N 4.879 124.780 119.914 -0.022 0.000 2.815 192 V HA 0.581 4.701 4.120 0.000 0.000 0.314 192 V C 0.261 176.462 176.094 0.179 0.000 1.064 192 V CA -1.171 61.151 62.300 0.035 0.000 0.952 192 V CB 1.969 33.811 31.823 0.031 0.000 1.020 192 V HN 0.536 nan 8.190 nan 0.000 0.439 193 R N 2.141 122.760 120.500 0.199 0.000 2.623 193 R HA 0.205 4.545 4.340 0.000 0.000 0.271 193 R C 0.314 176.692 176.300 0.129 0.000 1.043 193 R CA 0.162 56.409 56.100 0.246 0.000 1.083 193 R CB 0.300 30.698 30.300 0.162 0.000 0.974 193 R HN 0.745 nan 8.270 nan 0.000 0.436 194 E N 0.000 120.252 120.200 0.087 0.000 2.725 194 E HA 0.000 4.350 4.350 0.000 0.000 0.291 194 E CA 0.000 56.422 56.400 0.036 0.000 0.976 194 E CB 0.000 29.701 29.700 0.001 0.000 0.812 194 E HN 0.000 nan 8.360 nan 0.000 0.440