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 2a8t_1_B DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKCVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLCNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS H 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.283 177.300 -0.029 0.000 1.155 18 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 18 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 19 R N 0.548 121.031 120.500 -0.028 0.000 2.621 19 R HA 0.523 4.864 4.340 0.000 0.000 0.292 19 R C -0.697 175.578 176.300 -0.041 0.000 0.969 19 R CA -0.616 55.467 56.100 -0.029 0.000 0.887 19 R CB 1.091 31.382 30.300 -0.015 0.000 1.180 19 R HN 0.469 nan 8.270 nan 0.000 0.450 20 N N 3.191 121.866 118.700 -0.042 0.000 2.492 20 N HA 0.190 4.931 4.740 0.000 0.000 0.262 20 N C -0.685 174.807 175.510 -0.030 0.000 1.202 20 N CA 0.207 53.230 53.050 -0.045 0.000 0.926 20 N CB 0.922 39.384 38.487 -0.042 0.000 1.078 20 N HN 0.375 nan 8.380 nan 0.000 0.454 21 I N 0.356 120.915 120.570 -0.019 0.000 2.827 21 I HA 0.196 4.366 4.170 0.000 0.000 0.298 21 I C -0.337 175.806 176.117 0.043 0.000 1.235 21 I CA -0.592 60.706 61.300 -0.003 0.000 1.021 21 I CB 1.836 39.818 38.000 -0.030 0.000 1.259 21 I HN 0.561 nan 8.210 nan 0.000 0.427 22 S N 5.886 121.614 115.700 0.046 0.000 2.593 22 S HA 0.294 4.764 4.470 0.000 0.000 0.269 22 S C 1.131 175.789 174.600 0.097 0.000 1.334 22 S CA -0.269 57.978 58.200 0.078 0.000 1.015 22 S CB 1.512 64.737 63.200 0.043 0.000 0.912 22 S HN 0.883 nan 8.310 nan 0.000 0.541 23 R N 0.915 121.471 120.500 0.093 0.000 2.080 23 R HA -0.178 4.162 4.340 0.000 0.000 0.236 23 R C 2.235 178.515 176.300 -0.033 0.000 1.137 23 R CA 2.078 58.163 56.100 -0.025 0.000 0.943 23 R CB -0.565 29.464 30.300 -0.452 0.000 0.846 23 R HN 0.949 nan 8.270 nan 0.000 0.431 24 E N -0.022 120.148 120.200 -0.050 0.000 2.110 24 E HA -0.232 4.118 4.350 0.000 0.000 0.193 24 E C 1.827 178.421 176.600 -0.010 0.000 0.988 24 E CA 1.421 57.797 56.400 -0.041 0.000 0.804 24 E CB 0.080 29.757 29.700 -0.037 0.000 0.745 24 E HN 0.419 nan 8.360 nan 0.000 0.458 25 E N -0.196 120.006 120.200 0.003 0.000 2.047 25 E HA -0.160 4.191 4.350 0.000 0.000 0.191 25 E C 2.109 178.710 176.600 0.002 0.000 0.987 25 E CA 1.345 57.745 56.400 -0.001 0.000 0.799 25 E CB 0.025 29.721 29.700 -0.006 0.000 0.752 25 E HN 0.263 nan 8.360 nan 0.000 0.449 26 S N 0.390 116.113 115.700 0.038 0.000 2.399 26 S HA -0.131 4.339 4.470 0.000 0.000 0.231 26 S C 1.948 176.663 174.600 0.193 0.000 1.022 26 S CA 0.789 59.038 58.200 0.082 0.000 0.983 26 S CB -0.388 62.930 63.200 0.197 0.000 0.803 26 S HN 0.261 nan 8.310 nan 0.000 0.480 27 L N 0.473 121.773 121.223 0.127 0.000 2.478 27 L HA 0.098 4.438 4.340 0.000 0.000 0.223 27 L C 2.589 179.481 176.870 0.037 0.000 1.140 27 L CA 0.702 55.576 54.840 0.057 0.000 0.842 27 L CB -0.359 41.675 42.059 -0.041 0.000 0.953 27 L HN 0.407 nan 8.230 nan 0.000 0.452 28 Q N -0.342 119.476 119.800 0.032 0.000 2.424 28 Q HA 0.126 4.466 4.340 0.000 0.000 0.204 28 Q C 0.371 176.395 176.000 0.040 0.000 0.933 28 Q CA 0.001 55.818 55.803 0.024 0.000 0.929 28 Q CB 0.365 29.108 28.738 0.008 0.000 1.037 28 Q HN 0.441 nan 8.270 nan 0.000 0.511 29 L N 1.581 122.830 121.223 0.044 0.000 2.467 29 L HA 0.063 4.403 4.340 0.000 0.000 0.270 29 L C 0.461 177.427 176.870 0.160 0.000 1.205 29 L CA 0.142 55.007 54.840 0.042 0.000 0.828 29 L CB 0.418 42.372 42.059 -0.176 0.000 1.101 29 L HN 0.062 nan 8.230 nan 0.000 0.479 30 E N 0.893 121.216 120.200 0.204 0.000 2.207 30 E HA 0.324 4.674 4.350 0.000 0.000 0.270 30 E C 0.575 177.331 176.600 0.261 0.000 0.927 30 E CA 0.072 56.591 56.400 0.199 0.000 0.799 30 E CB 1.822 31.594 29.700 0.120 0.000 1.172 30 E HN 0.756 nan 8.360 nan 0.000 0.404 31 G N 1.939 110.842 108.800 0.172 0.000 2.153 31 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 31 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 31 G C -0.389 174.501 174.900 -0.016 0.000 0.994 31 G CA 0.410 45.548 45.100 0.063 0.000 0.698 31 G HN 0.369 nan 8.290 nan 0.000 0.521 32 Y N -0.094 120.226 120.300 0.033 0.000 2.361 32 Y HA 0.585 5.135 4.550 0.000 0.000 0.332 32 Y C 0.774 176.670 175.900 -0.008 0.000 1.101 32 Y CA -0.714 57.368 58.100 -0.030 0.000 1.137 32 Y CB 1.324 39.716 38.460 -0.113 0.000 1.207 32 Y HN 0.093 nan 8.280 nan 0.000 0.463 33 K N 2.936 123.375 120.400 0.066 0.000 2.174 33 K HA 0.283 4.604 4.320 0.000 0.000 0.275 33 K C -1.023 175.653 176.600 0.126 0.000 1.015 33 K CA -0.418 55.925 56.287 0.094 0.000 0.933 33 K CB 0.482 32.950 32.500 -0.054 0.000 1.025 33 K HN 0.728 nan 8.250 nan 0.000 0.463 34 H N 0.617 119.866 119.070 0.297 0.000 2.569 34 H HA 0.594 5.151 4.556 0.000 0.000 0.357 34 H C -1.003 174.602 175.328 0.462 0.000 1.153 34 H CA -0.913 55.351 56.048 0.359 0.000 1.193 34 H CB 2.131 32.108 29.762 0.359 0.000 1.602 34 H HN 0.672 nan 8.280 nan 0.000 0.523 35 A N 1.679 124.789 122.820 0.482 0.000 2.486 35 A HA 0.557 4.877 4.320 0.000 0.000 0.300 35 A C -0.965 176.796 177.584 0.295 0.000 1.048 35 A CA -0.486 51.723 52.037 0.287 0.000 0.696 35 A CB 1.071 20.139 19.000 0.113 0.000 1.278 35 A HN 0.713 nan 8.150 nan 0.000 0.405 36 C N 1.021 120.366 119.300 0.076 0.000 2.417 36 C HA 0.873 5.333 4.460 0.000 0.000 0.324 36 C C -0.308 174.546 174.990 -0.227 0.000 1.240 36 C CA -0.326 58.782 59.018 0.150 0.000 1.632 36 C CB 0.408 28.224 27.740 0.127 0.000 2.241 36 C HN 0.982 nan 8.230 nan 0.000 0.499 37 H N 0.173 119.429 119.070 0.310 0.000 2.851 37 H HA 0.731 5.287 4.556 0.001 0.000 0.372 37 H C -0.396 175.098 175.328 0.276 0.000 1.158 37 H CA -0.062 56.159 56.048 0.288 0.000 1.159 37 H CB 1.557 31.528 29.762 0.349 0.000 1.757 37 H HN 0.904 nan 8.280 nan 0.000 0.546 38 A N 1.974 124.965 122.820 0.284 0.000 2.393 38 A HA 0.551 4.871 4.320 0.000 0.000 0.306 38 A C -1.557 176.071 177.584 0.075 0.000 1.050 38 A CA -0.665 51.407 52.037 0.058 0.000 0.724 38 A CB 1.055 20.069 19.000 0.023 0.000 1.248 38 A HN 0.534 nan 8.150 nan 0.000 0.424 39 L N 3.391 124.516 121.223 -0.163 0.000 2.255 39 L HA 0.596 4.936 4.340 0.000 0.000 0.289 39 L C -1.080 175.875 176.870 0.143 0.000 1.046 39 L CA -0.064 54.819 54.840 0.071 0.000 0.816 39 L CB 0.255 42.320 42.059 0.011 0.000 1.197 39 L HN 0.585 nan 8.230 nan 0.000 0.427 40 L N 6.145 127.486 121.223 0.197 0.000 2.307 40 L HA 0.588 4.928 4.340 0.000 0.000 0.282 40 L C -0.670 176.315 176.870 0.192 0.000 1.051 40 L CA -0.699 54.219 54.840 0.131 0.000 0.804 40 L CB 1.112 43.220 42.059 0.082 0.000 1.197 40 L HN 0.829 nan 8.230 nan 0.000 0.431 41 H N 1.340 120.435 119.070 0.042 0.000 3.046 41 H HA 0.885 5.441 4.556 0.001 0.000 0.361 41 H C -1.520 173.820 175.328 0.020 0.000 1.235 41 H CA -0.889 55.182 56.048 0.038 0.000 1.146 41 H CB 1.740 31.526 29.762 0.040 0.000 1.859 41 H HN 0.687 nan 8.280 nan 0.000 0.548 42 A N 2.012 124.866 122.820 0.056 0.000 2.572 42 A HA 0.640 4.961 4.320 0.000 0.000 0.295 42 A C -3.106 174.519 177.584 0.069 0.000 1.072 42 A CA -1.941 50.098 52.037 0.004 0.000 0.691 42 A CB 1.462 20.452 19.000 -0.017 0.000 1.291 42 A HN 0.619 nan 8.150 nan 0.000 0.404 43 P HA 0.345 nan 4.420 nan 0.000 0.275 43 P C -0.342 176.976 177.300 0.030 0.000 1.228 43 P CA 0.027 63.156 63.100 0.050 0.000 0.786 43 P CB 1.529 33.252 31.700 0.038 0.000 0.927 44 S N 1.057 116.774 115.700 0.028 0.000 2.538 44 S HA 0.223 4.693 4.470 0.000 0.000 0.288 44 S C 0.544 175.151 174.600 0.012 0.000 1.108 44 S CA -0.552 57.659 58.200 0.017 0.000 0.971 44 S CB 0.941 64.152 63.200 0.017 0.000 1.041 44 S HN 0.211 nan 8.310 nan 0.000 0.483 45 Q N 1.865 121.668 119.800 0.005 0.000 2.403 45 Q HA 0.310 4.650 4.340 0.000 0.000 0.203 45 Q C 0.787 176.783 176.000 -0.006 0.000 0.932 45 Q CA 0.154 55.958 55.803 0.001 0.000 0.945 45 Q CB -0.121 28.617 28.738 0.000 0.000 1.045 45 Q HN 0.712 nan 8.270 nan 0.000 0.511 46 A N 1.819 124.633 122.820 -0.010 0.000 2.425 46 A HA 0.298 4.618 4.320 0.000 0.000 0.242 46 A C 0.069 177.629 177.584 -0.041 0.000 1.077 46 A CA 0.039 52.062 52.037 -0.024 0.000 0.781 46 A CB 0.438 19.423 19.000 -0.025 0.000 1.020 46 A HN 0.020 nan 8.150 nan 0.000 0.494 47 K N 1.913 122.276 120.400 -0.062 0.000 2.545 47 K HA 0.320 4.640 4.320 0.000 0.000 0.252 47 K C -1.355 175.149 176.600 -0.160 0.000 0.948 47 K CA -0.781 55.448 56.287 -0.097 0.000 0.827 47 K CB 1.958 34.423 32.500 -0.059 0.000 1.128 47 K HN 0.568 nan 8.250 nan 0.000 0.429 48 L N 3.908 124.952 121.223 -0.299 0.000 2.499 48 L HA 0.081 4.421 4.340 0.000 0.000 0.273 48 L C 0.072 176.688 176.870 -0.423 0.000 1.195 48 L CA 0.934 55.456 54.840 -0.530 0.000 0.882 48 L CB -0.755 40.786 42.059 -0.863 0.000 1.133 48 L HN 0.738 nan 8.230 nan 0.000 0.483 49 F N 3.505 123.400 119.950 -0.091 0.000 3.093 49 F HA -0.339 4.188 4.527 0.001 0.000 0.287 49 F C 1.049 176.815 175.800 -0.057 0.000 0.882 49 F CA 0.580 58.540 58.000 -0.067 0.000 1.063 49 F CB -1.792 37.165 39.000 -0.071 0.000 1.097 49 F HN 0.777 nan 8.300 nan 0.000 0.604 50 D N -2.767 117.667 120.400 0.057 0.000 3.070 50 D HA -0.316 4.324 4.640 0.000 0.000 0.220 50 D C 1.292 177.601 176.300 0.015 0.000 1.176 50 D CA 1.477 55.491 54.000 0.024 0.000 0.924 50 D CB -1.103 39.719 40.800 0.036 0.000 1.124 50 D HN 0.802 nan 8.370 nan 0.000 0.411 51 R N -0.533 119.974 120.500 0.012 0.000 2.561 51 R HA 0.373 4.714 4.340 0.000 0.000 0.213 51 R C 0.854 177.134 176.300 -0.033 0.000 0.885 51 R CA 0.714 56.817 56.100 0.005 0.000 1.002 51 R CB 0.438 30.760 30.300 0.037 0.000 1.432 51 R HN 0.097 nan 8.270 nan 0.000 0.651 52 V N 3.862 123.718 119.914 -0.096 0.000 2.320 52 V HA 0.354 4.474 4.120 0.000 0.000 0.265 52 V C -2.641 173.335 176.094 -0.197 0.000 1.048 52 V CA -2.261 59.934 62.300 -0.175 0.000 0.865 52 V CB 1.325 32.946 31.823 -0.337 0.000 1.043 52 V HN 0.223 nan 8.190 nan 0.000 0.474 53 P HA 0.132 nan 4.420 nan 0.000 0.267 53 P C 1.003 178.309 177.300 0.010 0.000 1.205 53 P CA -0.090 62.988 63.100 -0.037 0.000 0.765 53 P CB 0.659 32.359 31.700 0.000 0.000 0.828 54 I N 3.249 123.825 120.570 0.011 0.000 2.286 54 I HA -0.198 3.973 4.170 0.000 0.000 0.248 54 I C 1.860 178.028 176.117 0.086 0.000 1.115 54 I CA 1.366 62.717 61.300 0.086 0.000 1.392 54 I CB -1.057 36.965 38.000 0.037 0.000 1.065 54 I HN 0.621 nan 8.210 nan 0.000 0.418 55 R N -0.640 119.889 120.500 0.048 0.000 1.373 55 R HA -0.249 4.091 4.340 0.000 0.000 0.053 55 R C 1.018 177.340 176.300 0.037 0.000 0.951 55 R CA 1.967 58.089 56.100 0.038 0.000 1.972 55 R CB -1.037 29.286 30.300 0.039 0.000 0.285 55 R HN 0.322 nan 8.270 nan 0.000 0.723 56 R N 0.617 121.141 120.500 0.041 0.000 2.594 56 R HA 0.414 4.755 4.340 0.000 0.000 0.265 56 R C -1.544 174.785 176.300 0.048 0.000 1.070 56 R CA -0.482 55.650 56.100 0.054 0.000 0.909 56 R CB 2.278 32.614 30.300 0.060 0.000 1.243 56 R HN -0.012 nan 8.270 nan 0.000 0.455 57 V N 5.313 125.264 119.914 0.062 0.000 2.385 57 V HA 0.354 4.474 4.120 0.000 0.000 0.269 57 V C -0.530 175.621 176.094 0.096 0.000 1.043 57 V CA -0.468 61.864 62.300 0.054 0.000 0.906 57 V CB 1.087 32.935 31.823 0.043 0.000 0.995 57 V HN 0.492 nan 8.190 nan 0.000 0.467 58 L N 6.400 127.666 121.223 0.071 0.000 2.325 58 L HA 0.514 4.854 4.340 0.000 0.000 0.281 58 L C -0.252 176.689 176.870 0.118 0.000 1.004 58 L CA 0.052 54.969 54.840 0.127 0.000 0.823 58 L CB 1.656 43.774 42.059 0.100 0.000 1.236 58 L HN 0.453 nan 8.230 nan 0.000 0.415 59 L N 4.721 126.051 121.223 0.180 0.000 2.276 59 L HA 0.532 4.873 4.340 0.000 0.000 0.286 59 L C 0.055 177.051 176.870 0.210 0.000 1.061 59 L CA 0.065 55.001 54.840 0.161 0.000 0.807 59 L CB 0.920 43.069 42.059 0.150 0.000 1.177 59 L HN 0.641 nan 8.230 nan 0.000 0.429 60 M N 4.145 123.810 119.600 0.108 0.000 2.788 60 M HA 0.659 5.139 4.480 0.000 0.000 0.291 60 M C -0.584 175.741 176.300 0.043 0.000 1.213 60 M CA -0.775 54.544 55.300 0.032 0.000 0.768 60 M CB 2.603 35.156 32.600 -0.079 0.000 1.766 60 M HN 0.550 nan 8.290 nan 0.000 0.460 61 M N 0.530 120.131 119.600 0.002 0.000 2.531 61 M HA 0.647 5.127 4.480 0.000 0.000 0.286 61 M C -1.385 174.891 176.300 -0.039 0.000 1.232 61 M CA -0.956 54.354 55.300 0.016 0.000 0.877 61 M CB 2.343 34.979 32.600 0.060 0.000 1.726 61 M HN 0.608 nan 8.290 nan 0.000 0.463 62 M N 2.532 122.114 119.600 -0.031 0.000 2.162 62 M HA 0.445 4.925 4.480 0.000 0.000 0.356 62 M C -0.801 175.472 176.300 -0.045 0.000 1.303 62 M CA 0.493 55.751 55.300 -0.071 0.000 1.116 62 M CB 0.568 33.135 32.600 -0.056 0.000 1.632 62 M HN 0.758 nan 8.290 nan 0.000 0.469 63 R N 3.501 123.941 120.500 -0.100 0.000 2.553 63 R HA 0.377 4.718 4.340 0.000 0.000 0.263 63 R C 0.858 177.090 176.300 -0.112 0.000 1.066 63 R CA -0.342 55.702 56.100 -0.093 0.000 1.135 63 R CB 0.322 30.474 30.300 -0.246 0.000 1.148 63 R HN 0.831 nan 8.270 nan 0.000 0.558 64 F N 0.355 120.293 119.950 -0.020 0.000 2.236 64 F HA -0.193 4.335 4.527 0.001 0.000 0.302 64 F C 1.201 176.987 175.800 -0.022 0.000 1.073 64 F CA 1.240 59.227 58.000 -0.021 0.000 1.336 64 F CB -0.432 38.563 39.000 -0.008 0.000 1.040 64 F HN 0.513 nan 8.300 nan 0.000 0.507 65 D N -0.731 119.136 120.400 -0.889 0.000 2.340 65 D HA 0.185 4.825 4.640 0.000 0.000 0.220 65 D C 1.836 177.953 176.300 -0.305 0.000 1.039 65 D CA 0.473 54.114 54.000 -0.598 0.000 0.866 65 D CB -0.270 40.049 40.800 -0.802 0.000 0.913 65 D HN 0.530 nan 8.370 nan 0.000 0.523 66 G N 0.186 108.837 108.800 -0.249 0.000 2.143 66 G HA2 -0.299 3.661 3.960 0.000 0.000 0.249 66 G HA3 -0.299 3.661 3.960 0.000 0.000 0.249 66 G C 0.125 174.902 174.900 -0.206 0.000 0.981 66 G CA -0.064 44.930 45.100 -0.176 0.000 0.665 66 G HN 0.485 nan 8.290 nan 0.000 0.528 67 R N -0.740 119.609 120.500 -0.251 0.000 2.732 67 R HA 0.729 5.069 4.340 0.000 0.000 0.278 67 R C 0.436 176.564 176.300 -0.287 0.000 0.976 67 R CA -0.967 54.973 56.100 -0.267 0.000 0.963 67 R CB 1.335 31.496 30.300 -0.232 0.000 1.150 67 R HN 0.163 nan 8.270 nan 0.000 0.478 68 L N 0.767 121.751 121.223 -0.397 0.000 2.395 68 L HA 0.571 4.911 4.340 0.000 0.000 0.269 68 L C 0.805 177.519 176.870 -0.260 0.000 1.133 68 L CA -0.037 54.569 54.840 -0.390 0.000 0.812 68 L CB 1.091 42.731 42.059 -0.699 0.000 1.125 68 L HN 0.842 nan 8.230 nan 0.000 0.452 69 G N 0.919 109.597 108.800 -0.204 0.000 2.606 69 G HA2 0.520 4.480 3.960 0.000 0.000 0.300 69 G HA3 0.520 4.480 3.960 0.000 0.000 0.300 69 G C -1.790 172.988 174.900 -0.204 0.000 1.360 69 G CA -0.637 44.353 45.100 -0.183 0.000 0.783 69 G HN 0.241 nan 8.290 nan 0.000 0.484 70 F N 1.568 121.588 119.950 0.117 0.000 2.425 70 F HA 0.508 5.035 4.527 0.000 0.000 0.331 70 F C -1.476 174.486 175.800 0.269 0.000 1.085 70 F CA -1.778 56.353 58.000 0.220 0.000 1.028 70 F CB 2.166 41.362 39.000 0.326 0.000 1.177 70 F HN 0.114 nan 8.300 nan 0.000 0.487 71 P HA 0.355 nan 4.420 nan 0.000 0.269 71 P C -0.068 177.413 177.300 0.303 0.000 1.209 71 P CA 0.208 63.491 63.100 0.305 0.000 0.776 71 P CB 1.122 32.947 31.700 0.209 0.000 0.876 72 G N -0.065 108.832 108.800 0.160 0.000 2.340 72 G HA2 0.487 4.447 3.960 0.000 0.000 0.282 72 G HA3 0.487 4.447 3.960 0.000 0.000 0.282 72 G C -0.837 173.908 174.900 -0.260 0.000 1.312 72 G CA 0.111 45.133 45.100 -0.131 0.000 0.942 72 G HN 0.850 nan 8.290 nan 0.000 0.495 73 G N -2.008 106.493 108.800 -0.499 0.000 2.323 73 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 73 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 73 G C -1.193 173.576 174.900 -0.218 0.000 1.278 73 G CA -0.425 44.472 45.100 -0.338 0.000 0.860 73 G HN 1.017 nan 8.290 nan 0.000 0.504 74 F N -0.028 119.958 119.950 0.060 0.000 2.506 74 F HA 0.517 5.044 4.527 -0.000 0.000 0.351 74 F C 0.865 176.710 175.800 0.075 0.000 1.136 74 F CA -0.162 57.895 58.000 0.095 0.000 1.298 74 F CB 1.404 40.464 39.000 0.101 0.000 1.145 74 F HN 0.167 nan 8.300 nan 0.000 0.593 75 V N 2.341 122.462 119.914 0.345 0.000 2.623 75 V HA 0.179 4.299 4.120 0.000 0.000 0.304 75 V C -0.854 175.347 176.094 0.180 0.000 1.054 75 V CA -1.021 61.398 62.300 0.198 0.000 0.882 75 V CB 1.863 33.775 31.823 0.148 0.000 1.002 75 V HN 0.581 nan 8.190 nan 0.000 0.424 76 D N 3.328 123.793 120.400 0.108 0.000 2.393 76 D HA 0.131 4.772 4.640 0.000 0.000 0.232 76 D C 1.426 177.742 176.300 0.026 0.000 1.192 76 D CA 0.141 54.185 54.000 0.073 0.000 0.882 76 D CB 1.619 42.449 40.800 0.049 0.000 1.038 76 D HN 0.741 nan 8.370 nan 0.000 0.499 77 T N 1.118 115.666 114.554 -0.009 0.000 3.163 77 T HA -0.011 4.340 4.350 0.000 0.000 0.260 77 T C 1.498 176.170 174.700 -0.047 0.000 1.156 77 T CA 0.448 62.502 62.100 -0.077 0.000 1.072 77 T CB 0.002 68.734 68.868 -0.225 0.000 0.937 77 T HN 0.296 nan 8.240 nan 0.000 0.528 78 R N 0.285 120.778 120.500 -0.013 0.000 2.246 78 R HA 0.161 4.501 4.340 0.000 0.000 0.199 78 R C 1.795 178.092 176.300 -0.006 0.000 0.984 78 R CA 0.983 57.079 56.100 -0.005 0.000 1.015 78 R CB -0.016 30.290 30.300 0.009 0.000 0.930 78 R HN 0.410 nan 8.270 nan 0.000 0.475 79 D N 0.345 120.743 120.400 -0.003 0.000 2.652 79 D HA 0.085 4.726 4.640 0.000 0.000 0.261 79 D C 0.429 176.724 176.300 -0.009 0.000 1.024 79 D CA 0.504 54.502 54.000 -0.002 0.000 0.958 79 D CB 0.546 41.349 40.800 0.006 0.000 1.113 79 D HN 0.114 nan 8.370 nan 0.000 0.471 80 I N -1.117 119.447 120.570 -0.011 0.000 2.934 80 I HA 0.512 4.682 4.170 0.000 0.000 0.306 80 I C -0.038 176.061 176.117 -0.031 0.000 1.110 80 I CA -1.178 60.111 61.300 -0.017 0.000 1.019 80 I CB 2.093 40.087 38.000 -0.010 0.000 1.227 80 I HN -0.039 nan 8.210 nan 0.000 0.434 81 S N 3.577 119.254 115.700 -0.038 0.000 2.589 81 S HA 0.281 4.751 4.470 0.000 0.000 0.265 81 S C 1.019 175.587 174.600 -0.054 0.000 1.342 81 S CA -0.615 57.553 58.200 -0.054 0.000 1.005 81 S CB 0.958 64.129 63.200 -0.048 0.000 0.909 81 S HN 0.748 nan 8.310 nan 0.000 0.555 82 L N 0.395 121.575 121.223 -0.071 0.000 2.079 82 L HA -0.152 4.189 4.340 0.000 0.000 0.210 82 L C 2.720 179.558 176.870 -0.053 0.000 1.081 82 L CA 1.725 56.538 54.840 -0.046 0.000 0.752 82 L CB -0.736 41.278 42.059 -0.074 0.000 0.896 82 L HN 0.689 nan 8.230 nan 0.000 0.433 83 E N -0.256 119.914 120.200 -0.051 0.000 2.072 83 E HA -0.221 4.130 4.350 0.000 0.000 0.190 83 E C 1.998 178.536 176.600 -0.104 0.000 0.982 83 E CA 0.890 57.228 56.400 -0.104 0.000 0.803 83 E CB -0.051 29.629 29.700 -0.034 0.000 0.755 83 E HN 0.308 nan 8.360 nan 0.000 0.453 84 E N 0.064 120.226 120.200 -0.064 0.000 2.072 84 E HA -0.080 4.270 4.350 0.000 0.000 0.191 84 E C 2.042 178.612 176.600 -0.049 0.000 0.985 84 E CA 1.532 57.902 56.400 -0.050 0.000 0.801 84 E CB -0.701 28.980 29.700 -0.033 0.000 0.750 84 E HN 0.226 nan 8.360 nan 0.000 0.452 85 G N 0.864 109.638 108.800 -0.043 0.000 2.421 85 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 85 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 85 G C 1.521 176.388 174.900 -0.055 0.000 1.171 85 G CA 0.949 46.034 45.100 -0.024 0.000 0.775 85 G HN 0.360 nan 8.290 nan 0.000 0.543 86 L N 1.641 122.795 121.223 -0.115 0.000 2.012 86 L HA 0.024 4.364 4.340 0.000 0.000 0.210 86 L C 3.226 180.016 176.870 -0.134 0.000 1.073 86 L CA 3.123 57.856 54.840 -0.179 0.000 0.748 86 L CB -0.912 40.917 42.059 -0.382 0.000 0.891 86 L HN 0.313 nan 8.230 nan 0.000 0.431 87 K N -0.032 120.297 120.400 -0.119 0.000 2.044 87 K HA -0.212 4.109 4.320 0.000 0.000 0.210 87 K C 2.235 178.807 176.600 -0.046 0.000 1.049 87 K CA 2.127 58.367 56.287 -0.078 0.000 0.927 87 K CB -1.067 31.395 32.500 -0.065 0.000 0.713 87 K HN 0.589 nan 8.250 nan 0.000 0.443 88 R N -0.376 120.102 120.500 -0.036 0.000 2.096 88 R HA -0.099 4.241 4.340 0.000 0.000 0.235 88 R C 2.474 178.768 176.300 -0.009 0.000 1.127 88 R CA 1.400 57.491 56.100 -0.016 0.000 0.968 88 R CB -0.140 30.155 30.300 -0.007 0.000 0.861 88 R HN 0.579 nan 8.270 nan 0.000 0.440 89 E N 0.943 121.131 120.200 -0.019 0.000 2.152 89 E HA -0.047 4.303 4.350 0.000 0.000 0.192 89 E C 1.831 178.431 176.600 0.000 0.000 0.983 89 E CA 0.769 57.163 56.400 -0.009 0.000 0.818 89 E CB -0.010 29.669 29.700 -0.035 0.000 0.758 89 E HN 0.220 nan 8.360 nan 0.000 0.467 90 L N 0.214 121.428 121.223 -0.014 0.000 2.093 90 L HA -0.088 4.252 4.340 0.000 0.000 0.208 90 L C 2.521 179.399 176.870 0.013 0.000 1.085 90 L CA 1.292 56.134 54.840 0.004 0.000 0.755 90 L CB -0.319 41.730 42.059 -0.017 0.000 0.904 90 L HN 0.235 nan 8.230 nan 0.000 0.435 91 E N 0.343 120.545 120.200 0.004 0.000 2.072 91 E HA -0.225 4.125 4.350 0.000 0.000 0.191 91 E C 1.989 178.601 176.600 0.020 0.000 0.985 91 E CA 0.973 57.378 56.400 0.009 0.000 0.801 91 E CB 0.154 29.855 29.700 0.002 0.000 0.750 91 E HN 0.449 nan 8.360 nan 0.000 0.452 92 E N 0.123 120.336 120.200 0.023 0.000 2.085 92 E HA -0.211 4.139 4.350 0.000 0.000 0.194 92 E C 1.961 178.590 176.600 0.048 0.000 0.994 92 E CA 1.329 57.748 56.400 0.032 0.000 0.801 92 E CB 0.074 29.792 29.700 0.030 0.000 0.743 92 E HN 0.333 nan 8.360 nan 0.000 0.453 93 E N -0.316 119.918 120.200 0.056 0.000 2.166 93 E HA 0.016 4.366 4.350 0.000 0.000 0.192 93 E C 2.006 178.656 176.600 0.084 0.000 0.967 93 E CA 0.327 56.774 56.400 0.080 0.000 0.840 93 E CB 0.353 30.108 29.700 0.093 0.000 0.795 93 E HN 0.181 nan 8.360 nan 0.000 0.470 94 L N -0.677 120.584 121.223 0.064 0.000 2.470 94 L HA 0.274 4.614 4.340 0.000 0.000 0.219 94 L C 1.061 177.952 176.870 0.035 0.000 1.071 94 L CA 0.322 55.196 54.840 0.056 0.000 0.850 94 L CB 0.416 42.507 42.059 0.053 0.000 1.040 94 L HN 0.180 nan 8.230 nan 0.000 0.475 95 G N -0.151 108.667 108.800 0.029 0.000 2.422 95 G HA2 -0.154 3.807 3.960 0.000 0.000 0.607 95 G HA3 -0.154 3.807 3.960 0.000 0.000 0.607 95 G C -2.505 172.400 174.900 0.009 0.000 1.270 95 G CA -0.421 44.689 45.100 0.017 0.000 0.992 95 G HN -0.146 nan 8.290 nan 0.000 0.499 96 P HA 0.049 nan 4.420 nan 0.000 0.217 96 P C 2.167 179.466 177.300 -0.002 0.000 1.150 96 P CA 2.742 65.842 63.100 0.000 0.000 0.832 96 P CB -0.128 31.571 31.700 -0.002 0.000 0.787 97 A N -0.429 122.389 122.820 -0.003 0.000 2.131 97 A HA -0.146 4.174 4.320 0.000 0.000 0.220 97 A C 1.998 179.579 177.584 -0.005 0.000 1.158 97 A CA 1.144 53.179 52.037 -0.004 0.000 0.665 97 A CB -1.418 17.579 19.000 -0.005 0.000 0.795 97 A HN 0.112 nan 8.150 nan 0.000 0.460 98 L N -1.285 119.936 121.223 -0.003 0.000 2.395 98 L HA -0.028 4.313 4.340 0.000 0.000 0.218 98 L C 2.745 179.609 176.870 -0.010 0.000 1.130 98 L CA 1.345 56.182 54.840 -0.005 0.000 0.826 98 L CB -1.303 40.755 42.059 -0.002 0.000 0.941 98 L HN 0.475 nan 8.230 nan 0.000 0.451 99 A N -0.038 122.776 122.820 -0.008 0.000 2.178 99 A HA -0.155 4.166 4.320 0.000 0.000 0.218 99 A C 2.048 179.625 177.584 -0.011 0.000 1.157 99 A CA 1.807 53.839 52.037 -0.010 0.000 0.689 99 A CB -0.621 18.375 19.000 -0.007 0.000 0.787 99 A HN 0.511 nan 8.150 nan 0.000 0.465 100 T N -3.681 110.866 114.554 -0.011 0.000 3.122 100 T HA 0.415 4.766 4.350 0.000 0.000 0.250 100 T C 0.073 174.764 174.700 -0.015 0.000 1.067 100 T CA 0.033 62.126 62.100 -0.012 0.000 0.966 100 T CB -0.189 68.673 68.868 -0.011 0.000 1.002 100 T HN -0.029 nan 8.240 nan 0.000 0.542 101 V N 1.359 121.263 119.914 -0.017 0.000 2.495 101 V HA 0.577 4.698 4.120 0.000 0.000 0.298 101 V C -0.599 175.481 176.094 -0.024 0.000 1.031 101 V CA -0.898 61.390 62.300 -0.021 0.000 0.871 101 V CB 1.715 33.525 31.823 -0.021 0.000 0.988 101 V HN 0.323 nan 8.190 nan 0.000 0.432 102 E N 3.202 123.389 120.200 -0.022 0.000 2.256 102 E HA 0.426 4.776 4.350 0.000 0.000 0.243 102 E C -1.041 175.548 176.600 -0.019 0.000 0.925 102 E CA -0.273 56.114 56.400 -0.022 0.000 0.748 102 E CB 1.264 30.956 29.700 -0.014 0.000 1.206 102 E HN 0.499 nan 8.360 nan 0.000 0.428 103 V N 4.645 124.537 119.914 -0.035 0.000 2.405 103 V HA 0.254 4.374 4.120 0.000 0.000 0.264 103 V C 0.789 176.878 176.094 -0.009 0.000 1.048 103 V CA -0.077 62.205 62.300 -0.029 0.000 0.966 103 V CB 0.317 32.081 31.823 -0.097 0.000 1.015 103 V HN 0.758 nan 8.190 nan 0.000 0.477 104 T N 0.858 115.449 114.554 0.062 0.000 2.876 104 T HA 0.390 4.741 4.350 0.000 0.000 0.277 104 T C 0.917 175.733 174.700 0.195 0.000 0.997 104 T CA -0.593 61.558 62.100 0.085 0.000 0.966 104 T CB 1.300 70.199 68.868 0.051 0.000 1.312 104 T HN 0.518 nan 8.240 nan 0.000 0.598 105 E N 0.271 120.555 120.200 0.140 0.000 2.204 105 E HA -0.129 4.221 4.350 0.000 0.000 0.195 105 E C 1.361 178.039 176.600 0.129 0.000 0.990 105 E CA 1.102 57.583 56.400 0.135 0.000 0.821 105 E CB -0.143 29.578 29.700 0.035 0.000 0.750 105 E HN 0.559 nan 8.360 nan 0.000 0.477 106 D N 0.956 121.415 120.400 0.098 0.000 2.264 106 D HA -0.116 4.524 4.640 0.000 0.000 0.208 106 D C 1.065 177.416 176.300 0.084 0.000 0.966 106 D CA 0.865 54.911 54.000 0.077 0.000 0.864 106 D CB -0.115 40.714 40.800 0.050 0.000 0.933 106 D HN 0.166 nan 8.370 nan 0.000 0.499 107 D N -0.748 119.730 120.400 0.131 0.000 2.354 107 D HA -0.075 4.565 4.640 0.000 0.000 0.209 107 D C 0.598 176.916 176.300 0.030 0.000 1.015 107 D CA -0.160 53.913 54.000 0.122 0.000 0.867 107 D CB -0.086 40.825 40.800 0.186 0.000 0.933 107 D HN 0.290 nan 8.370 nan 0.000 0.520 108 Y N 2.189 122.367 120.300 -0.204 0.000 2.610 108 Y HA -0.046 4.504 4.550 0.000 0.000 0.332 108 Y C 1.179 176.873 175.900 -0.343 0.000 1.201 108 Y CA 0.463 58.153 58.100 -0.683 0.000 1.465 108 Y CB 0.604 38.727 38.460 -0.562 0.000 1.283 108 Y HN -0.320 nan 8.280 nan 0.000 0.563 109 R N 2.441 122.193 120.500 -1.246 0.000 2.306 109 R HA 0.227 4.568 4.340 0.000 0.000 0.183 109 R C -0.403 175.378 176.300 -0.866 0.000 0.937 109 R CA 0.929 56.602 56.100 -0.711 0.000 1.118 109 R CB -0.272 29.898 30.300 -0.217 0.000 1.224 109 R HN 0.705 nan 8.270 nan 0.000 0.597 110 S N -0.712 114.412 115.700 -0.960 0.000 2.596 110 S HA 0.676 5.146 4.470 0.000 0.000 0.270 110 S C -0.955 173.534 174.600 -0.185 0.000 1.155 110 S CA -0.724 57.186 58.200 -0.484 0.000 0.827 110 S CB 2.615 65.531 63.200 -0.474 0.000 1.130 110 S HN -0.022 nan 8.310 nan 0.000 0.467 111 S N 0.893 116.610 115.700 0.029 0.000 2.536 111 S HA 0.639 5.109 4.470 0.000 0.000 0.287 111 S C -1.309 173.266 174.600 -0.042 0.000 1.101 111 S CA -0.852 57.395 58.200 0.077 0.000 0.950 111 S CB 1.646 65.002 63.200 0.261 0.000 1.056 111 S HN 0.713 nan 8.310 nan 0.000 0.481 112 Q N 0.960 120.704 119.800 -0.093 0.000 2.394 112 Q HA 0.732 5.072 4.340 0.000 0.000 0.273 112 Q C -1.444 174.506 176.000 -0.084 0.000 1.089 112 Q CA -0.849 54.904 55.803 -0.084 0.000 0.812 112 Q CB 2.825 31.510 28.738 -0.089 0.000 1.353 112 Q HN 0.450 nan 8.270 nan 0.000 0.438 113 V N 1.955 121.834 119.914 -0.058 0.000 2.735 113 V HA 0.752 4.872 4.120 0.000 0.000 0.310 113 V C -1.413 174.697 176.094 0.026 0.000 1.061 113 V CA -0.478 61.802 62.300 -0.033 0.000 0.913 113 V CB 2.025 33.787 31.823 -0.102 0.000 1.005 113 V HN 0.857 nan 8.190 nan 0.000 0.428 114 R N 3.085 123.640 120.500 0.092 0.000 2.836 114 R HA 0.786 5.126 4.340 0.000 0.000 0.269 114 R C -0.850 175.537 176.300 0.145 0.000 1.010 114 R CA -0.757 55.398 56.100 0.091 0.000 0.930 114 R CB 2.004 32.334 30.300 0.049 0.000 1.218 114 R HN 0.437 nan 8.270 nan 0.000 0.473 115 E N -0.924 119.324 120.200 0.081 0.000 2.485 115 E HA 0.157 4.508 4.350 0.000 0.000 0.213 115 E C -0.431 176.159 176.600 -0.016 0.000 0.923 115 E CA 0.835 57.250 56.400 0.024 0.000 1.054 115 E CB 1.199 30.923 29.700 0.040 0.000 1.077 115 E HN 0.680 nan 8.360 nan 0.000 0.509 116 H N 0.699 119.771 119.070 0.004 0.000 2.600 116 H HA 0.365 4.921 4.556 0.000 0.000 0.357 116 H C -2.106 173.226 175.328 0.007 0.000 1.106 116 H CA -1.952 54.095 56.048 -0.003 0.000 1.193 116 H CB 0.850 30.611 29.762 -0.001 0.000 1.594 116 H HN -0.131 nan 8.280 nan 0.000 0.526 117 P HA 0.119 nan 4.420 nan 0.000 0.221 117 P C 0.576 177.866 177.300 -0.016 0.000 1.150 117 P CA 1.832 64.931 63.100 -0.001 0.000 0.800 117 P CB 0.460 32.165 31.700 0.009 0.000 0.787 118 Q N 0.001 119.792 119.800 -0.016 0.000 2.456 118 Q HA 0.453 4.793 4.340 0.000 0.000 0.283 118 Q C -0.637 175.316 176.000 -0.077 0.000 1.084 118 Q CA -0.907 54.865 55.803 -0.052 0.000 0.801 118 Q CB 0.889 29.604 28.738 -0.038 0.000 1.434 118 Q HN 0.037 nan 8.270 nan 0.000 0.419 119 K N 0.656 120.934 120.400 -0.202 0.000 2.307 119 K HA 0.398 4.719 4.320 0.000 0.000 0.285 119 K C -0.589 175.931 176.600 -0.133 0.000 1.073 119 K CA 0.001 56.049 56.287 -0.398 0.000 0.996 119 K CB -0.115 31.767 32.500 -1.030 0.000 0.994 119 K HN 0.597 nan 8.250 nan 0.000 0.452 120 C N 3.415 122.784 119.300 0.114 0.000 2.609 120 C HA 0.502 4.962 4.460 0.000 0.000 0.313 120 C C -0.729 174.337 174.990 0.127 0.000 1.175 120 C CA -0.618 58.489 59.018 0.150 0.000 1.434 120 C CB 0.934 28.767 27.740 0.154 0.000 2.005 120 C HN 0.546 nan 8.230 nan 0.000 0.471 121 V N 5.269 125.169 119.914 -0.024 0.000 2.459 121 V HA 0.642 4.762 4.120 0.000 0.000 0.295 121 V C 0.404 176.398 176.094 -0.166 0.000 1.029 121 V CA -0.168 62.023 62.300 -0.182 0.000 0.874 121 V CB 2.051 33.637 31.823 -0.395 0.000 0.985 121 V HN 0.973 nan 8.190 nan 0.000 0.438 122 T N 1.314 115.763 114.554 -0.175 0.000 2.779 122 T HA 0.585 4.936 4.350 0.000 0.000 0.280 122 T C -0.623 173.995 174.700 -0.136 0.000 0.987 122 T CA -0.713 61.352 62.100 -0.057 0.000 0.966 122 T CB 0.928 69.829 68.868 0.054 0.000 0.933 122 T HN 0.623 nan 8.240 nan 0.000 0.442 123 H N 2.277 121.538 119.070 0.318 0.000 2.472 123 H HA 0.494 5.050 4.556 0.000 0.000 0.338 123 H C -1.402 174.161 175.328 0.391 0.000 1.133 123 H CA -0.888 55.365 56.048 0.341 0.000 1.216 123 H CB 1.901 31.946 29.762 0.471 0.000 1.497 123 H HN 0.723 nan 8.280 nan 0.000 0.500 124 F N 2.813 122.802 119.950 0.066 0.000 2.529 124 F HA 0.346 4.873 4.527 0.000 0.000 0.320 124 F C -1.516 174.170 175.800 -0.191 0.000 1.118 124 F CA -0.755 57.239 58.000 -0.010 0.000 0.915 124 F CB 1.158 40.063 39.000 -0.158 0.000 1.161 124 F HN 0.366 nan 8.300 nan 0.000 0.445 125 Y N 5.942 125.865 120.300 -0.629 0.000 2.468 125 Y HA 0.665 5.216 4.550 0.001 0.000 0.342 125 Y C -0.432 174.973 175.900 -0.824 0.000 1.021 125 Y CA -1.092 56.691 58.100 -0.529 0.000 1.079 125 Y CB 1.936 40.274 38.460 -0.202 0.000 1.226 125 Y HN 0.335 nan 8.280 nan 0.000 0.460 126 I N 2.970 123.324 120.570 -0.360 0.000 2.466 126 I HA 0.399 4.569 4.170 0.000 0.000 0.289 126 I C -0.905 175.208 176.117 -0.006 0.000 1.026 126 I CA -0.856 60.309 61.300 -0.225 0.000 1.078 126 I CB 2.037 39.916 38.000 -0.203 0.000 1.249 126 I HN 0.437 nan 8.210 nan 0.000 0.429 127 K N 6.090 126.519 120.400 0.049 0.000 2.507 127 K HA 0.329 4.650 4.320 0.000 0.000 0.252 127 K C -0.826 175.636 176.600 -0.230 0.000 0.943 127 K CA -0.556 55.721 56.287 -0.017 0.000 0.808 127 K CB 1.985 34.474 32.500 -0.020 0.000 1.142 127 K HN 0.602 nan 8.250 nan 0.000 0.426 128 E N 4.875 124.868 120.200 -0.345 0.000 2.338 128 E HA 0.228 4.578 4.350 0.000 0.000 0.272 128 E C -0.908 175.505 176.600 -0.312 0.000 1.029 128 E CA -0.300 55.708 56.400 -0.653 0.000 0.872 128 E CB 0.687 30.177 29.700 -0.350 0.000 1.015 128 E HN 0.463 nan 8.360 nan 0.000 0.417 129 L N 2.958 124.011 121.223 -0.285 0.000 2.283 129 L HA 0.478 4.818 4.340 0.000 0.000 0.259 129 L C 0.005 176.816 176.870 -0.097 0.000 1.027 129 L CA -1.209 53.548 54.840 -0.138 0.000 0.828 129 L CB 1.720 43.720 42.059 -0.099 0.000 1.380 129 L HN 0.444 nan 8.230 nan 0.000 0.425 130 K N 0.294 120.660 120.400 -0.058 0.000 2.258 130 K HA 0.083 4.404 4.320 0.000 0.000 0.264 130 K C 0.704 177.287 176.600 -0.028 0.000 1.007 130 K CA -0.438 55.827 56.287 -0.036 0.000 0.941 130 K CB 1.020 33.505 32.500 -0.026 0.000 0.966 130 K HN 0.319 nan 8.250 nan 0.000 0.480 131 L N 3.411 124.624 121.223 -0.016 0.000 1.990 131 L HA -0.269 4.071 4.340 0.000 0.000 0.213 131 L C 2.267 179.132 176.870 -0.008 0.000 1.072 131 L CA 2.218 57.053 54.840 -0.008 0.000 0.755 131 L CB -0.689 41.368 42.059 -0.002 0.000 0.889 131 L HN 0.819 nan 8.230 nan 0.000 0.432 132 E N -0.756 119.439 120.200 -0.009 0.000 2.219 132 E HA -0.269 4.081 4.350 0.000 0.000 0.198 132 E C 1.782 178.377 176.600 -0.009 0.000 0.998 132 E CA 2.031 58.426 56.400 -0.008 0.000 0.818 132 E CB -0.532 29.163 29.700 -0.008 0.000 0.741 132 E HN 0.691 nan 8.360 nan 0.000 0.477 133 E N 0.157 120.349 120.200 -0.013 0.000 2.076 133 E HA -0.068 4.282 4.350 0.000 0.000 0.190 133 E C 2.126 178.720 176.600 -0.010 0.000 0.979 133 E CA 0.941 57.332 56.400 -0.015 0.000 0.807 133 E CB -0.063 29.623 29.700 -0.023 0.000 0.761 133 E HN 0.342 nan 8.360 nan 0.000 0.454 134 I N 1.484 122.049 120.570 -0.008 0.000 2.286 134 I HA -0.225 3.946 4.170 0.000 0.000 0.248 134 I C 2.074 178.195 176.117 0.006 0.000 1.115 134 I CA 1.402 62.704 61.300 0.003 0.000 1.392 134 I CB -0.610 37.395 38.000 0.009 0.000 1.065 134 I HN 0.169 nan 8.210 nan 0.000 0.418 135 E N 0.362 120.563 120.200 0.001 0.000 2.077 135 E HA -0.250 4.101 4.350 0.000 0.000 0.193 135 E C 2.300 178.898 176.600 -0.003 0.000 0.989 135 E CA 1.003 57.404 56.400 0.000 0.000 0.800 135 E CB -0.104 29.595 29.700 -0.001 0.000 0.746 135 E HN 0.322 nan 8.360 nan 0.000 0.452 136 R N 0.815 121.312 120.500 -0.004 0.000 2.092 136 R HA -0.114 4.227 4.340 0.000 0.000 0.231 136 R C 2.219 178.515 176.300 -0.006 0.000 1.119 136 R CA 1.040 57.136 56.100 -0.006 0.000 0.970 136 R CB -0.141 30.155 30.300 -0.007 0.000 0.864 136 R HN 0.138 nan 8.270 nan 0.000 0.440 137 I N 0.809 121.378 120.570 -0.001 0.000 2.163 137 I HA -0.286 3.885 4.170 0.000 0.000 0.243 137 I C 2.045 178.163 176.117 0.002 0.000 1.085 137 I CA 1.686 62.989 61.300 0.003 0.000 1.347 137 I CB -0.373 37.635 38.000 0.013 0.000 1.044 137 I HN 0.318 nan 8.210 nan 0.000 0.408 138 E N 0.918 121.120 120.200 0.004 0.000 2.118 138 E HA -0.223 4.127 4.350 0.000 0.000 0.195 138 E C 2.304 178.892 176.600 -0.020 0.000 0.992 138 E CA 1.334 57.734 56.400 -0.001 0.000 0.804 138 E CB -0.209 29.494 29.700 0.006 0.000 0.741 138 E HN 0.536 nan 8.360 nan 0.000 0.458 139 A N 1.161 123.970 122.820 -0.019 0.000 1.969 139 A HA -0.167 4.154 4.320 0.000 0.000 0.218 139 A C 1.768 179.327 177.584 -0.041 0.000 1.169 139 A CA 1.133 53.154 52.037 -0.027 0.000 0.635 139 A CB -0.074 18.916 19.000 -0.018 0.000 0.810 139 A HN 0.115 nan 8.150 nan 0.000 0.445 140 E N -0.830 119.349 120.200 -0.036 0.000 2.481 140 E HA 0.245 4.595 4.350 0.000 0.000 0.198 140 E C 1.902 178.469 176.600 -0.054 0.000 1.027 140 E CA 0.411 56.786 56.400 -0.040 0.000 0.900 140 E CB 0.147 29.834 29.700 -0.022 0.000 0.993 140 E HN 0.570 nan 8.360 nan 0.000 0.482 141 A N 1.588 124.372 122.820 -0.060 0.000 1.940 141 A HA -0.166 4.154 4.320 0.000 0.000 0.219 141 A C 2.486 179.969 177.584 -0.168 0.000 1.176 141 A CA 1.562 53.563 52.037 -0.060 0.000 0.631 141 A CB -0.868 18.116 19.000 -0.026 0.000 0.814 141 A HN 0.224 nan 8.150 nan 0.000 0.446 142 V N -1.764 117.959 119.914 -0.317 0.000 2.688 142 V HA -0.206 3.915 4.120 0.000 0.000 0.256 142 V C 1.337 177.269 176.094 -0.269 0.000 1.084 142 V CA 2.263 64.188 62.300 -0.625 0.000 1.103 142 V CB -0.972 30.589 31.823 -0.437 0.000 0.688 142 V HN 0.516 nan 8.190 nan 0.000 0.480 143 N N 1.120 119.752 118.700 -0.115 0.000 2.353 143 N HA 0.332 5.072 4.740 0.000 0.000 0.185 143 N C 0.911 176.428 175.510 0.011 0.000 1.098 143 N CA 0.770 53.802 53.050 -0.030 0.000 0.872 143 N CB 0.195 38.667 38.487 -0.024 0.000 0.970 143 N HN 0.689 nan 8.380 nan 0.000 0.467 144 A N 1.392 124.225 122.820 0.023 0.000 2.547 144 A HA -0.047 4.273 4.320 0.000 0.000 0.233 144 A C 1.592 179.221 177.584 0.075 0.000 1.067 144 A CA -0.057 52.013 52.037 0.054 0.000 0.763 144 A CB 0.411 19.456 19.000 0.076 0.000 1.007 144 A HN 0.210 nan 8.150 nan 0.000 0.506 145 K N 0.044 120.477 120.400 0.055 0.000 2.103 145 K HA -0.181 4.140 4.320 0.000 0.000 0.207 145 K C 0.198 176.833 176.600 0.058 0.000 1.048 145 K CA 2.014 58.330 56.287 0.048 0.000 0.930 145 K CB -0.024 32.495 32.500 0.032 0.000 0.716 145 K HN 0.747 nan 8.250 nan 0.000 0.444 146 D N -0.056 120.386 120.400 0.070 0.000 2.340 146 D HA -0.028 4.613 4.640 0.000 0.000 0.217 146 D C -0.345 176.008 176.300 0.088 0.000 1.081 146 D CA 0.069 54.107 54.000 0.064 0.000 0.842 146 D CB -0.094 40.742 40.800 0.060 0.000 0.934 146 D HN 0.291 nan 8.370 nan 0.000 0.511 147 H N -0.246 118.843 119.070 0.031 0.000 2.886 147 H HA 0.305 4.861 4.556 -0.000 0.000 0.329 147 H C 1.500 176.847 175.328 0.031 0.000 1.044 147 H CA 1.334 57.402 56.048 0.034 0.000 1.456 147 H CB 0.500 30.279 29.762 0.028 0.000 1.464 147 H HN 0.177 nan 8.280 nan 0.000 0.573 148 G N 3.186 111.611 108.800 -0.626 0.000 2.184 148 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 148 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 148 G C 0.159 174.974 174.900 -0.142 0.000 0.975 148 G CA 0.805 45.665 45.100 -0.400 0.000 0.642 148 G HN 0.567 nan 8.290 nan 0.000 0.536 149 L N -1.814 119.363 121.223 -0.076 0.000 3.313 149 L HA 0.444 4.784 4.340 0.000 0.000 0.206 149 L C 2.243 179.136 176.870 0.038 0.000 1.353 149 L CA 0.006 54.833 54.840 -0.022 0.000 2.181 149 L CB -0.605 41.436 42.059 -0.030 0.000 2.168 149 L HN 0.026 nan 8.230 nan 0.000 0.906 150 E N 0.188 120.403 120.200 0.025 0.000 2.160 150 E HA -0.108 4.243 4.350 0.000 0.000 0.195 150 E C -0.233 176.513 176.600 0.244 0.000 0.991 150 E CA 0.929 57.410 56.400 0.135 0.000 0.810 150 E CB 0.223 29.960 29.700 0.062 0.000 0.742 150 E HN 0.087 nan 8.360 nan 0.000 0.466 151 V N 1.857 121.848 119.914 0.128 0.000 2.357 151 V HA 0.085 4.206 4.120 0.000 0.000 0.284 151 V C 0.583 176.701 176.094 0.039 0.000 1.018 151 V CA -0.239 62.127 62.300 0.111 0.000 0.841 151 V CB 1.560 33.462 31.823 0.131 0.000 0.991 151 V HN 0.163 nan 8.190 nan 0.000 0.437 152 M N 2.773 122.391 119.600 0.031 0.000 2.502 152 M HA 0.371 4.851 4.480 0.000 0.000 0.243 152 M C 0.835 177.143 176.300 0.015 0.000 1.130 152 M CA 0.466 55.753 55.300 -0.022 0.000 1.055 152 M CB 0.288 32.880 32.600 -0.013 0.000 1.457 152 M HN 0.871 nan 8.290 nan 0.000 0.488 153 G N 0.552 109.399 108.800 0.078 0.000 2.352 153 G HA2 0.277 4.238 3.960 0.000 0.000 0.303 153 G HA3 0.277 4.238 3.960 0.000 0.000 0.303 153 G C -1.577 173.378 174.900 0.092 0.000 1.593 153 G CA -1.035 44.139 45.100 0.124 0.000 0.963 153 G HN 0.101 nan 8.290 nan 0.000 0.685 154 L N 0.989 122.267 121.223 0.093 0.000 2.334 154 L HA 0.780 5.120 4.340 0.000 0.000 0.277 154 L C 0.499 177.401 176.870 0.053 0.000 1.075 154 L CA -0.914 53.968 54.840 0.070 0.000 0.804 154 L CB 1.388 43.487 42.059 0.067 0.000 1.174 154 L HN 0.711 nan 8.230 nan 0.000 0.438 155 I N -0.664 119.935 120.570 0.048 0.000 2.828 155 I HA 0.588 4.758 4.170 0.000 0.000 0.302 155 I C -0.670 175.454 176.117 0.013 0.000 1.101 155 I CA -0.946 60.375 61.300 0.036 0.000 1.031 155 I CB 2.025 40.059 38.000 0.057 0.000 1.231 155 I HN 0.468 nan 8.210 nan 0.000 0.427 156 R N 3.025 123.511 120.500 -0.025 0.000 2.404 156 R HA 0.640 4.980 4.340 0.000 0.000 0.291 156 R C -1.062 175.104 176.300 -0.223 0.000 1.025 156 R CA -1.024 55.034 56.100 -0.070 0.000 0.991 156 R CB 1.875 32.148 30.300 -0.045 0.000 1.053 156 R HN 0.505 nan 8.270 nan 0.000 0.479 157 V N 5.036 124.769 119.914 -0.301 0.000 2.427 157 V HA 0.151 4.272 4.120 0.000 0.000 0.268 157 V C -1.763 174.011 176.094 -0.532 0.000 1.046 157 V CA -1.664 60.239 62.300 -0.661 0.000 0.970 157 V CB 0.694 32.245 31.823 -0.453 0.000 1.001 157 V HN 0.679 nan 8.190 nan 0.000 0.476 158 P HA 0.211 nan 4.420 nan 0.000 0.271 158 P C 0.406 177.291 177.300 -0.691 0.000 1.226 158 P CA -0.004 62.671 63.100 -0.709 0.000 0.765 158 P CB 1.124 32.367 31.700 -0.761 0.000 0.835 159 L N 2.450 123.323 121.223 -0.582 0.000 2.463 159 L HA 0.070 4.410 4.340 0.000 0.000 0.219 159 L C 1.011 177.744 176.870 -0.228 0.000 1.088 159 L CA -0.018 54.646 54.840 -0.293 0.000 0.849 159 L CB -0.548 41.444 42.059 -0.111 0.000 1.012 159 L HN 0.363 nan 8.230 nan 0.000 0.468 160 Y N -0.814 119.465 120.300 -0.035 0.000 2.299 160 Y HA 0.443 4.994 4.550 0.000 0.000 0.335 160 Y C 0.200 176.102 175.900 0.003 0.000 1.287 160 Y CA -1.127 56.963 58.100 -0.016 0.000 1.424 160 Y CB -0.271 38.174 38.460 -0.025 0.000 1.326 160 Y HN -0.273 nan 8.280 nan 0.000 0.567 161 T N 3.335 118.012 114.554 0.205 0.000 2.823 161 T HA 0.489 4.839 4.350 0.000 0.000 0.279 161 T C 0.030 174.861 174.700 0.217 0.000 0.998 161 T CA -0.746 61.455 62.100 0.169 0.000 0.994 161 T CB 0.820 69.743 68.868 0.091 0.000 0.960 161 T HN 0.561 nan 8.240 nan 0.000 0.448 162 L N 1.884 123.237 121.223 0.217 0.000 2.490 162 L HA 0.467 4.808 4.340 0.000 0.000 0.245 162 L C 2.542 179.479 176.870 0.111 0.000 1.185 162 L CA -0.742 54.203 54.840 0.174 0.000 0.813 162 L CB 0.078 42.254 42.059 0.196 0.000 1.233 162 L HN 0.822 nan 8.230 nan 0.000 0.489 163 R N 0.752 121.306 120.500 0.089 0.000 2.096 163 R HA -0.172 4.168 4.340 0.000 0.000 0.235 163 R C 1.441 177.773 176.300 0.053 0.000 1.127 163 R CA 1.776 57.912 56.100 0.060 0.000 0.968 163 R CB -1.669 28.657 30.300 0.045 0.000 0.861 163 R HN 0.906 nan 8.270 nan 0.000 0.440 164 D N -1.811 118.624 120.400 0.058 0.000 2.392 164 D HA 0.008 4.648 4.640 0.000 0.000 0.228 164 D C 1.126 177.455 176.300 0.048 0.000 1.003 164 D CA 1.354 55.383 54.000 0.048 0.000 0.917 164 D CB -0.575 40.255 40.800 0.049 0.000 0.890 164 D HN 0.844 nan 8.370 nan 0.000 0.532 165 R N -1.542 118.992 120.500 0.057 0.000 3.963 165 R HA -0.155 4.185 4.340 0.000 0.000 0.394 165 R C 1.132 177.463 176.300 0.053 0.000 1.131 165 R CA 1.385 57.516 56.100 0.052 0.000 1.059 165 R CB -3.023 27.300 30.300 0.038 0.000 1.614 165 R HN 0.378 nan 8.270 nan 0.000 0.546 166 V N -1.916 118.036 119.914 0.063 0.000 3.165 166 V HA 0.424 4.544 4.120 0.000 0.000 0.231 166 V C 1.797 177.938 176.094 0.080 0.000 1.365 166 V CA 0.379 62.716 62.300 0.061 0.000 1.286 166 V CB 0.590 32.443 31.823 0.050 0.000 1.081 166 V HN 1.153 nan 8.190 nan 0.000 0.477 167 G N 0.091 108.951 108.800 0.100 0.000 2.491 167 G HA2 0.453 4.413 3.960 0.000 0.000 0.238 167 G HA3 0.453 4.413 3.960 0.000 0.000 0.238 167 G C 0.709 175.698 174.900 0.149 0.000 1.277 167 G CA 1.085 46.263 45.100 0.130 0.000 0.851 167 G HN 1.138 nan 8.290 nan 0.000 0.573 168 G N 0.820 109.697 108.800 0.128 0.000 2.513 168 G HA2 -0.093 3.867 3.960 0.000 0.000 0.227 168 G HA3 -0.093 3.867 3.960 0.000 0.000 0.227 168 G C 0.980 175.849 174.900 -0.052 0.000 1.176 168 G CA 0.414 45.494 45.100 -0.033 0.000 0.967 168 G HN 1.482 nan 8.290 nan 0.000 0.587 169 L N 2.804 123.946 121.223 -0.136 0.000 2.012 169 L HA 0.106 4.447 4.340 0.000 0.000 0.210 169 L C 0.454 177.386 176.870 0.103 0.000 1.073 169 L CA 3.644 58.475 54.840 -0.016 0.000 0.748 169 L CB -1.293 40.723 42.059 -0.071 0.000 0.891 169 L HN 0.451 nan 8.230 nan 0.000 0.431 170 P HA -0.133 nan 4.420 nan 0.000 0.216 170 P C 1.528 178.878 177.300 0.083 0.000 1.153 170 P CA 2.007 65.146 63.100 0.065 0.000 0.848 170 P CB -0.193 31.535 31.700 0.047 0.000 0.787 171 A N -1.010 121.866 122.820 0.095 0.000 1.898 171 A HA -0.188 4.132 4.320 0.000 0.000 0.216 171 A C 2.142 179.797 177.584 0.117 0.000 1.181 171 A CA 1.266 53.357 52.037 0.091 0.000 0.620 171 A CB -1.925 17.130 19.000 0.092 0.000 0.819 171 A HN 0.156 nan 8.150 nan 0.000 0.442 172 F N 0.561 120.523 119.950 0.020 0.000 2.154 172 F HA -0.194 4.333 4.527 0.000 0.000 0.301 172 F C 1.680 177.580 175.800 0.166 0.000 1.087 172 F CA 1.747 59.775 58.000 0.047 0.000 1.274 172 F CB -0.094 38.916 39.000 0.017 0.000 1.009 172 F HN 0.143 nan 8.300 nan 0.000 0.485 173 L N -0.833 120.464 121.223 0.123 0.000 2.610 173 L HA -0.155 4.185 4.340 0.000 0.000 0.232 173 L C 1.728 178.657 176.870 0.099 0.000 1.149 173 L CA 0.016 54.904 54.840 0.080 0.000 0.872 173 L CB -0.590 41.478 42.059 0.016 0.000 0.992 173 L HN 0.281 nan 8.230 nan 0.000 0.447 174 C N -0.689 118.636 119.300 0.042 0.000 2.697 174 C HA 0.102 4.563 4.460 0.000 0.000 0.267 174 C C 1.433 176.401 174.990 -0.036 0.000 1.278 174 C CA -0.815 58.212 59.018 0.016 0.000 1.708 174 C CB -1.316 26.424 27.740 0.000 0.000 1.860 174 C HN 0.436 nan 8.230 nan 0.000 0.589 175 N N 2.235 120.848 118.700 -0.146 0.000 2.263 175 N HA 0.021 4.761 4.740 0.000 0.000 0.239 175 N C -0.286 175.003 175.510 -0.367 0.000 1.317 175 N CA 0.453 53.279 53.050 -0.374 0.000 0.909 175 N CB 0.143 38.200 38.487 -0.718 0.000 1.171 175 N HN 0.269 nan 8.380 nan 0.000 0.492 176 N N 0.405 118.831 118.700 -0.457 0.000 2.439 176 N HA 0.247 4.987 4.740 0.000 0.000 0.249 176 N C -1.590 173.672 175.510 -0.413 0.000 1.003 176 N CA -0.152 52.731 53.050 -0.279 0.000 0.942 176 N CB -0.173 38.190 38.487 -0.207 0.000 1.115 176 N HN 0.238 nan 8.380 nan 0.000 0.505 177 F N 2.547 122.382 119.950 -0.192 0.000 2.450 177 F HA 0.468 4.995 4.527 0.000 0.000 0.332 177 F C 0.679 176.381 175.800 -0.163 0.000 1.093 177 F CA -1.087 56.794 58.000 -0.198 0.000 1.003 177 F CB 1.044 39.924 39.000 -0.201 0.000 1.151 177 F HN 0.266 nan 8.300 nan 0.000 0.474 178 I N 2.359 122.927 120.570 -0.002 0.000 2.519 178 I HA 0.543 4.713 4.170 0.000 0.000 0.287 178 I C 0.825 176.919 176.117 -0.038 0.000 1.047 178 I CA 0.796 62.064 61.300 -0.053 0.000 1.381 178 I CB 0.378 38.312 38.000 -0.110 0.000 1.417 178 I HN 0.811 nan 8.210 nan 0.000 0.540 179 G N 6.049 114.825 108.800 -0.040 0.000 2.660 179 G HA2 -0.431 3.530 3.960 0.000 0.000 0.321 179 G HA3 -0.431 3.530 3.960 0.000 0.000 0.321 179 G C 0.455 175.325 174.900 -0.050 0.000 1.246 179 G CA 0.848 45.923 45.100 -0.042 0.000 1.000 179 G HN 1.184 nan 8.290 nan 0.000 0.550 180 N N 0.309 118.967 118.700 -0.069 0.000 2.321 180 N HA 0.360 5.100 4.740 0.000 0.000 0.242 180 N C 1.752 177.195 175.510 -0.112 0.000 1.141 180 N CA 1.029 54.022 53.050 -0.095 0.000 0.864 180 N CB 0.642 39.067 38.487 -0.103 0.000 1.100 180 N HN 0.757 nan 8.380 nan 0.000 0.510 181 S N 0.690 116.353 115.700 -0.061 0.000 2.402 181 S HA -0.212 4.258 4.470 0.000 0.000 0.229 181 S C 1.821 176.388 174.600 -0.055 0.000 1.021 181 S CA 0.588 58.803 58.200 0.025 0.000 0.974 181 S CB -0.215 63.022 63.200 0.060 0.000 0.800 181 S HN 0.405 nan 8.310 nan 0.000 0.484 182 K N 1.209 121.449 120.400 -0.267 0.000 2.025 182 K HA -0.082 4.238 4.320 0.000 0.000 0.207 182 K C 2.478 178.910 176.600 -0.280 0.000 1.049 182 K CA 1.441 57.394 56.287 -0.558 0.000 0.933 182 K CB -0.565 31.457 32.500 -0.796 0.000 0.714 182 K HN 0.436 nan 8.250 nan 0.000 0.438 183 S N 0.589 116.166 115.700 -0.205 0.000 2.383 183 S HA -0.198 4.272 4.470 0.000 0.000 0.229 183 S C 1.886 176.404 174.600 -0.136 0.000 1.030 183 S CA 1.449 59.562 58.200 -0.145 0.000 1.002 183 S CB -0.161 62.958 63.200 -0.134 0.000 0.829 183 S HN 0.409 nan 8.310 nan 0.000 0.467 184 Q N -0.112 119.547 119.800 -0.235 0.000 2.119 184 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 184 Q C 2.220 178.090 176.000 -0.216 0.000 0.972 184 Q CA 1.447 56.947 55.803 -0.506 0.000 0.847 184 Q CB -0.340 27.748 28.738 -1.082 0.000 0.903 184 Q HN 0.524 nan 8.270 nan 0.000 0.433 185 L N 0.734 121.995 121.223 0.065 0.000 2.017 185 L HA -0.168 4.172 4.340 0.000 0.000 0.208 185 L C 1.913 178.851 176.870 0.114 0.000 1.073 185 L CA 1.677 56.667 54.840 0.250 0.000 0.745 185 L CB -0.491 41.708 42.059 0.233 0.000 0.894 185 L HN 0.192 nan 8.230 nan 0.000 0.432 186 L N -1.704 119.535 121.223 0.026 0.000 2.131 186 L HA -0.249 4.091 4.340 0.000 0.000 0.210 186 L C 2.525 179.421 176.870 0.043 0.000 1.092 186 L CA 1.614 56.460 54.840 0.010 0.000 0.759 186 L CB -0.844 41.197 42.059 -0.030 0.000 0.903 186 L HN 0.405 nan 8.230 nan 0.000 0.435 187 Y N 0.801 121.070 120.300 -0.052 0.000 2.145 187 Y HA -0.274 4.277 4.550 0.000 0.000 0.286 187 Y C 2.511 178.425 175.900 0.023 0.000 1.145 187 Y CA 1.467 59.552 58.100 -0.026 0.000 1.148 187 Y CB -0.165 38.266 38.460 -0.048 0.000 0.981 187 Y HN 0.084 nan 8.280 nan 0.000 0.507 188 A N 0.628 123.481 122.820 0.055 0.000 1.933 188 A HA -0.148 4.172 4.320 0.000 0.000 0.218 188 A C 2.246 179.753 177.584 -0.128 0.000 1.175 188 A CA 1.800 53.819 52.037 -0.031 0.000 0.628 188 A CB -1.128 17.979 19.000 0.178 0.000 0.814 188 A HN 0.586 nan 8.150 nan 0.000 0.444 189 L N -1.422 119.762 121.223 -0.065 0.000 2.046 189 L HA -0.161 4.180 4.340 0.000 0.000 0.208 189 L C 2.907 179.714 176.870 -0.106 0.000 1.077 189 L CA 1.170 55.966 54.840 -0.073 0.000 0.747 189 L CB -0.522 41.517 42.059 -0.033 0.000 0.896 189 L HN 0.285 nan 8.230 nan 0.000 0.432 190 R N -0.270 120.151 120.500 -0.131 0.000 2.062 190 R HA -0.098 4.242 4.340 0.000 0.000 0.229 190 R C 2.588 178.769 176.300 -0.198 0.000 1.128 190 R CA 1.598 57.615 56.100 -0.139 0.000 0.960 190 R CB -0.710 29.517 30.300 -0.122 0.000 0.855 190 R HN 0.231 nan 8.270 nan 0.000 0.432 191 S N 0.735 116.229 115.700 -0.343 0.000 2.359 191 S HA -0.086 4.384 4.470 0.000 0.000 0.224 191 S C 1.899 176.367 174.600 -0.220 0.000 1.035 191 S CA 1.117 59.093 58.200 -0.374 0.000 1.018 191 S CB -0.157 62.647 63.200 -0.660 0.000 0.876 191 S HN 0.325 nan 8.310 nan 0.000 0.448 192 L N 0.807 121.909 121.223 -0.203 0.000 2.610 192 L HA 0.194 4.534 4.340 0.000 0.000 0.232 192 L C 0.924 177.732 176.870 -0.103 0.000 1.149 192 L CA 0.398 55.146 54.840 -0.154 0.000 0.872 192 L CB -0.399 41.532 42.059 -0.212 0.000 0.992 192 L HN 0.306 nan 8.230 nan 0.000 0.447 193 K N -0.526 119.814 120.400 -0.100 0.000 3.071 193 K HA -0.221 4.099 4.320 0.000 0.000 0.265 193 K C 0.945 177.514 176.600 -0.052 0.000 1.060 193 K CA 0.203 56.450 56.287 -0.067 0.000 0.767 193 K CB -1.567 30.903 32.500 -0.050 0.000 1.241 193 K HN 0.360 nan 8.250 nan 0.000 0.486 194 L N -0.589 120.597 121.223 -0.061 0.000 2.162 194 L HA 0.006 4.347 4.340 0.000 0.000 0.205 194 L C 0.666 177.517 176.870 -0.032 0.000 1.086 194 L CA 0.808 55.621 54.840 -0.044 0.000 0.778 194 L CB 0.127 42.153 42.059 -0.055 0.000 0.928 194 L HN 0.113 nan 8.230 nan 0.000 0.446 195 L N -1.000 120.200 121.223 -0.037 0.000 2.408 195 L HA 0.385 4.725 4.340 0.000 0.000 0.268 195 L C -0.033 176.820 176.870 -0.029 0.000 0.986 195 L CA -0.253 54.571 54.840 -0.027 0.000 0.820 195 L CB 1.980 44.025 42.059 -0.024 0.000 1.303 195 L HN -0.072 nan 8.230 nan 0.000 0.411 196 R N 0.712 121.200 120.500 -0.020 0.000 2.726 196 R HA 0.072 4.413 4.340 0.000 0.000 0.272 196 R C 0.719 177.008 176.300 -0.018 0.000 1.097 196 R CA -0.512 55.577 56.100 -0.019 0.000 1.198 196 R CB 0.551 30.844 30.300 -0.012 0.000 1.114 196 R HN 0.548 nan 8.270 nan 0.000 0.550 197 E N 1.596 121.786 120.200 -0.017 0.000 2.077 197 E HA -0.213 4.137 4.350 0.000 0.000 0.193 197 E C 1.262 177.855 176.600 -0.010 0.000 0.989 197 E CA 2.143 58.535 56.400 -0.014 0.000 0.800 197 E CB -0.143 29.550 29.700 -0.011 0.000 0.746 197 E HN 0.659 nan 8.360 nan 0.000 0.452 198 D N 0.004 120.400 120.400 -0.008 0.000 2.144 198 D HA -0.236 4.405 4.640 0.000 0.000 0.199 198 D C 1.761 178.059 176.300 -0.004 0.000 0.984 198 D CA 1.101 55.099 54.000 -0.005 0.000 0.834 198 D CB -0.545 40.254 40.800 -0.003 0.000 0.955 198 D HN 0.353 nan 8.370 nan 0.000 0.465 199 Q N 0.136 119.933 119.800 -0.004 0.000 2.124 199 Q HA -0.045 4.296 4.340 0.000 0.000 0.202 199 Q C 2.639 178.636 176.000 -0.004 0.000 0.977 199 Q CA 0.783 56.585 55.803 -0.002 0.000 0.850 199 Q CB -0.017 28.720 28.738 -0.003 0.000 0.901 199 Q HN 0.392 nan 8.270 nan 0.000 0.429 200 I N 0.551 121.115 120.570 -0.010 0.000 2.252 200 I HA -0.282 3.888 4.170 0.000 0.000 0.245 200 I C 2.335 178.446 176.117 -0.011 0.000 1.102 200 I CA 0.882 62.175 61.300 -0.013 0.000 1.385 200 I CB -0.079 37.911 38.000 -0.017 0.000 1.064 200 I HN 0.213 nan 8.210 nan 0.000 0.414 201 Q N 0.148 119.943 119.800 -0.009 0.000 2.119 201 Q HA -0.243 4.097 4.340 0.000 0.000 0.201 201 Q C 2.011 178.008 176.000 -0.005 0.000 0.972 201 Q CA 1.400 57.198 55.803 -0.008 0.000 0.847 201 Q CB -0.377 28.357 28.738 -0.007 0.000 0.903 201 Q HN 0.430 nan 8.270 nan 0.000 0.433 202 E N 0.595 120.794 120.200 -0.001 0.000 2.051 202 E HA -0.109 4.241 4.350 0.000 0.000 0.192 202 E C 1.987 178.591 176.600 0.006 0.000 0.991 202 E CA 0.956 57.358 56.400 0.004 0.000 0.799 202 E CB -0.299 29.405 29.700 0.007 0.000 0.748 202 E HN 0.074 nan 8.360 nan 0.000 0.449 203 V N 0.507 120.424 119.914 0.005 0.000 2.407 203 V HA -0.228 3.892 4.120 0.000 0.000 0.248 203 V C 2.404 178.501 176.094 0.005 0.000 1.055 203 V CA 1.693 63.998 62.300 0.009 0.000 1.049 203 V CB -0.374 31.453 31.823 0.007 0.000 0.662 203 V HN 0.314 nan 8.190 nan 0.000 0.455 204 L N -0.117 121.102 121.223 -0.005 0.000 2.109 204 L HA -0.110 4.230 4.340 0.000 0.000 0.207 204 L C 2.913 179.778 176.870 -0.008 0.000 1.086 204 L CA 1.719 56.551 54.840 -0.013 0.000 0.760 204 L CB -0.868 41.177 42.059 -0.024 0.000 0.910 204 L HN 0.391 nan 8.230 nan 0.000 0.437 205 K N 0.560 120.958 120.400 -0.004 0.000 2.002 205 K HA -0.076 4.244 4.320 0.000 0.000 0.209 205 K C 2.223 178.825 176.600 0.004 0.000 1.048 205 K CA 1.560 57.847 56.287 -0.001 0.000 0.930 205 K CB -1.364 31.137 32.500 0.001 0.000 0.714 205 K HN 0.391 nan 8.250 nan 0.000 0.438 206 A N 0.541 123.367 122.820 0.010 0.000 1.972 206 A HA -0.082 4.238 4.320 0.000 0.000 0.219 206 A C 2.566 180.160 177.584 0.017 0.000 1.169 206 A CA 2.286 54.333 52.037 0.016 0.000 0.635 206 A CB -0.753 18.260 19.000 0.023 0.000 0.810 206 A HN 0.597 nan 8.150 nan 0.000 0.446 207 S N -1.386 114.323 115.700 0.015 0.000 2.383 207 S HA -0.015 4.455 4.470 0.000 0.000 0.227 207 S C 1.148 175.753 174.600 0.007 0.000 1.026 207 S CA 1.282 59.491 58.200 0.015 0.000 0.981 207 S CB -0.625 62.581 63.200 0.011 0.000 0.818 207 S HN 0.952 nan 8.310 nan 0.000 0.472 208 H N 0.000 119.071 119.070 0.001 0.000 2.539 208 H HA 0.000 4.556 4.556 0.000 0.000 0.296 208 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 208 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 208 H HN 0.000 nan 8.280 nan 0.000 0.496