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 1kn3_1_A DATA FIRST_RESID 6 DATA SEQUENCE SMWTGPLSLH EVDEQPQHLL RVTYTEAEVE ELGQVLTPTQ VKHRPGSISW DATA SEQUENCE DGLDPGKLYT LILTDPDAPS RKKPVYREWH HFLVVNMKGN DISSGNVLSD DATA SEQUENCE YVGSGPPKGT GLHRYVWLVY QQDKPLRCDE PILTNRSGDH RGKFKTAAFR DATA SEQUENCE KKYHLGAPVA GTCYQAEWDS YVPKLYKQLS 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.663 174.600 0.105 0.000 1.055 6 S CA 0.000 58.250 58.200 0.083 0.000 1.107 6 S CB 0.000 63.239 63.200 0.064 0.000 0.593 7 M N 2.217 121.875 119.600 0.096 0.000 2.336 7 M HA 0.366 4.830 4.480 -0.026 0.000 0.342 7 M C 0.464 176.863 176.300 0.166 0.000 1.128 7 M CA -0.636 54.738 55.300 0.123 0.000 1.016 7 M CB 1.397 34.044 32.600 0.078 0.000 1.665 7 M HN 0.670 nan 8.290 nan 0.000 0.445 8 W N 2.614 123.918 121.300 0.008 0.000 2.358 8 W HA -0.151 4.493 4.660 -0.028 0.000 0.303 8 W C 1.267 177.780 176.519 -0.009 0.000 1.208 8 W CA 2.389 59.744 57.345 0.017 0.000 1.274 8 W CB -0.001 29.465 29.460 0.009 0.000 1.138 8 W HN 0.731 nan 8.180 nan 0.000 0.515 9 T N -2.090 112.526 114.554 0.103 0.000 3.206 9 T HA 0.325 4.660 4.350 -0.026 0.000 0.253 9 T C 0.890 175.542 174.700 -0.081 0.000 1.042 9 T CA 0.289 62.265 62.100 -0.207 0.000 0.931 9 T CB -0.011 68.607 68.868 -0.417 0.000 1.029 9 T HN 0.007 nan 8.240 nan 0.000 0.564 10 G N 2.153 110.955 108.800 0.004 0.000 2.546 10 G HA2 0.405 4.349 3.960 -0.026 0.000 0.239 10 G HA3 0.405 4.349 3.960 -0.026 0.000 0.239 10 G C -1.442 173.479 174.900 0.034 0.000 1.476 10 G CA -1.164 43.950 45.100 0.023 0.000 1.064 10 G HN 0.086 nan 8.290 nan 0.000 0.561 11 P HA -0.056 nan 4.420 nan 0.000 0.218 11 P C 1.936 179.234 177.300 -0.003 0.000 1.146 11 P CA 0.788 63.898 63.100 0.016 0.000 0.813 11 P CB 0.041 31.749 31.700 0.012 0.000 0.778 12 L N -1.749 119.461 121.223 -0.022 0.000 2.275 12 L HA -0.064 4.260 4.340 -0.026 0.000 0.215 12 L C 0.711 177.523 176.870 -0.096 0.000 1.119 12 L CA 0.637 55.434 54.840 -0.071 0.000 0.790 12 L CB -0.890 41.106 42.059 -0.105 0.000 0.919 12 L HN -0.089 nan 8.230 nan 0.000 0.443 13 S N -0.122 115.569 115.700 -0.015 0.000 3.631 13 S HA -0.175 4.279 4.470 -0.026 0.000 0.366 13 S C 1.008 175.588 174.600 -0.033 0.000 0.993 13 S CA 0.193 58.445 58.200 0.085 0.000 1.167 13 S CB -1.592 61.600 63.200 -0.014 0.000 0.909 13 S HN 0.354 nan 8.310 nan 0.000 0.478 14 L N 0.757 121.838 121.223 -0.237 0.000 2.552 14 L HA -0.048 4.276 4.340 -0.026 0.000 0.227 14 L C 2.338 179.101 176.870 -0.178 0.000 1.146 14 L CA 0.851 55.345 54.840 -0.576 0.000 0.858 14 L CB -0.539 40.526 42.059 -1.657 0.000 0.969 14 L HN 0.658 nan 8.230 nan 0.000 0.451 15 H N -0.842 118.175 119.070 -0.088 0.000 2.563 15 H HA -0.037 4.503 4.556 -0.027 0.000 0.272 15 H C 1.279 176.660 175.328 0.089 0.000 1.005 15 H CA 0.330 56.480 56.048 0.170 0.000 1.171 15 H CB -0.548 29.337 29.762 0.204 0.000 1.351 15 H HN 0.450 nan 8.280 nan 0.000 0.602 16 E N 0.390 120.507 120.200 -0.138 0.000 2.427 16 E HA -0.003 4.331 4.350 -0.026 0.000 0.196 16 E C 1.405 177.996 176.600 -0.014 0.000 1.028 16 E CA 0.528 56.847 56.400 -0.134 0.000 0.864 16 E CB 0.525 30.127 29.700 -0.163 0.000 0.813 16 E HN 0.314 nan 8.360 nan 0.000 0.514 17 V N -0.073 119.875 119.914 0.057 0.000 2.743 17 V HA 0.084 4.189 4.120 -0.026 0.000 0.237 17 V C 0.459 176.687 176.094 0.223 0.000 1.113 17 V CA 0.547 62.925 62.300 0.131 0.000 1.141 17 V CB 0.463 32.368 31.823 0.137 0.000 0.873 17 V HN 0.099 nan 8.190 nan 0.000 0.486 18 D N -1.698 118.908 120.400 0.343 0.000 2.692 18 D HA 0.245 4.869 4.640 -0.026 0.000 0.290 18 D C -1.062 175.508 176.300 0.450 0.000 1.281 18 D CA -0.595 53.621 54.000 0.360 0.000 0.804 18 D CB 1.386 42.418 40.800 0.387 0.000 1.331 18 D HN 0.219 nan 8.370 nan 0.000 0.432 19 E N 0.293 120.658 120.200 0.274 0.000 2.436 19 E HA 0.062 4.396 4.350 -0.026 0.000 0.262 19 E C -0.079 176.475 176.600 -0.077 0.000 1.063 19 E CA 0.097 56.595 56.400 0.163 0.000 0.944 19 E CB 0.452 30.195 29.700 0.072 0.000 0.950 19 E HN 0.216 nan 8.360 nan 0.000 0.444 20 Q N 2.280 121.915 119.800 -0.275 0.000 2.286 20 Q HA 0.026 4.350 4.340 -0.026 0.000 0.290 20 Q C -2.228 173.348 176.000 -0.707 0.000 1.049 20 Q CA -1.116 54.146 55.803 -0.902 0.000 0.923 20 Q CB 0.478 28.953 28.738 -0.438 0.000 1.183 20 Q HN 0.131 nan 8.270 nan 0.000 0.383 21 P HA 0.019 nan 4.420 nan 0.000 0.274 21 P C -0.199 176.843 177.300 -0.430 0.000 1.246 21 P CA -0.347 62.399 63.100 -0.591 0.000 0.795 21 P CB 0.730 32.056 31.700 -0.624 0.000 1.006 22 Q N -0.147 119.423 119.800 -0.383 0.000 2.172 22 Q HA -0.040 4.284 4.340 -0.026 0.000 0.200 22 Q C 0.240 175.886 176.000 -0.589 0.000 0.964 22 Q CA 1.678 57.189 55.803 -0.487 0.000 0.855 22 Q CB -0.127 28.258 28.738 -0.588 0.000 0.918 22 Q HN 0.585 nan 8.270 nan 0.000 0.444 23 H N -1.131 117.882 119.070 -0.096 0.000 2.821 23 H HA 0.257 4.797 4.556 -0.026 0.000 0.373 23 H C -0.831 174.477 175.328 -0.033 0.000 1.165 23 H CA -1.191 54.846 56.048 -0.019 0.000 1.154 23 H CB 1.417 31.230 29.762 0.085 0.000 1.765 23 H HN -0.004 nan 8.280 nan 0.000 0.549 24 L N 2.431 123.756 121.223 0.170 0.000 2.367 24 L HA 0.136 4.461 4.340 -0.026 0.000 0.275 24 L C -0.508 176.456 176.870 0.157 0.000 1.129 24 L CA -0.285 54.639 54.840 0.140 0.000 0.839 24 L CB 0.098 42.242 42.059 0.141 0.000 1.133 24 L HN 0.404 nan 8.230 nan 0.000 0.453 25 L N 5.731 127.035 121.223 0.134 0.000 2.326 25 L HA 0.427 4.751 4.340 -0.026 0.000 0.278 25 L C -0.040 176.895 176.870 0.108 0.000 1.092 25 L CA 0.135 55.049 54.840 0.124 0.000 0.810 25 L CB 0.729 42.823 42.059 0.058 0.000 1.153 25 L HN 0.737 nan 8.230 nan 0.000 0.439 26 R N 3.778 124.328 120.500 0.082 0.000 2.294 26 R HA 0.689 5.014 4.340 -0.026 0.000 0.319 26 R C -1.680 174.581 176.300 -0.066 0.000 0.984 26 R CA -0.545 55.571 56.100 0.027 0.000 0.861 26 R CB 1.078 31.388 30.300 0.018 0.000 1.104 26 R HN 0.572 nan 8.270 nan 0.000 0.451 27 V N 3.528 123.377 119.914 -0.108 0.000 2.540 27 V HA 0.437 4.541 4.120 -0.026 0.000 0.302 27 V C -0.470 175.472 176.094 -0.253 0.000 1.035 27 V CA -0.651 61.471 62.300 -0.297 0.000 0.873 27 V CB 2.238 33.799 31.823 -0.437 0.000 0.992 27 V HN 0.839 nan 8.190 nan 0.000 0.428 28 T N 4.348 118.671 114.554 -0.385 0.000 2.841 28 T HA 0.705 5.039 4.350 -0.026 0.000 0.285 28 T C -1.194 173.257 174.700 -0.414 0.000 0.991 28 T CA -0.256 61.689 62.100 -0.259 0.000 0.966 28 T CB 0.915 69.681 68.868 -0.170 0.000 0.962 28 T HN 0.439 nan 8.240 nan 0.000 0.438 29 Y N 0.293 120.530 120.300 -0.105 0.000 2.650 29 Y HA 0.364 4.897 4.550 -0.027 0.000 0.331 29 Y C 2.133 177.980 175.900 -0.088 0.000 1.082 29 Y CA -1.089 56.947 58.100 -0.106 0.000 1.171 29 Y CB 0.500 38.890 38.460 -0.116 0.000 1.326 29 Y HN 0.536 nan 8.280 nan 0.000 0.513 30 T N 0.032 114.644 114.554 0.098 0.000 2.653 30 T HA -0.155 4.179 4.350 -0.026 0.000 0.268 30 T C 0.485 175.195 174.700 0.017 0.000 1.035 30 T CA 1.889 64.005 62.100 0.027 0.000 1.154 30 T CB -0.125 68.755 68.868 0.019 0.000 0.862 30 T HN 0.474 nan 8.240 nan 0.000 0.441 31 E N 0.354 120.566 120.200 0.019 0.000 3.157 31 E HA 0.620 4.954 4.350 -0.026 0.000 0.203 31 E C -0.532 176.050 176.600 -0.029 0.000 0.982 31 E CA -0.129 56.260 56.400 -0.018 0.000 1.217 31 E CB 0.889 30.558 29.700 -0.050 0.000 1.123 31 E HN 0.422 nan 8.360 nan 0.000 0.457 32 A N 0.690 123.528 122.820 0.031 0.000 2.608 32 A HA 0.674 4.979 4.320 -0.026 0.000 0.292 32 A C -1.524 176.137 177.584 0.129 0.000 1.066 32 A CA -0.798 51.257 52.037 0.030 0.000 0.676 32 A CB 1.258 20.193 19.000 -0.108 0.000 1.277 32 A HN 0.029 nan 8.150 nan 0.000 0.413 33 E N 0.306 120.560 120.200 0.090 0.000 2.302 33 E HA 0.469 4.803 4.350 -0.026 0.000 0.263 33 E C -1.240 175.420 176.600 0.101 0.000 0.897 33 E CA -0.563 55.889 56.400 0.087 0.000 0.809 33 E CB 1.958 31.682 29.700 0.039 0.000 1.270 33 E HN 0.409 nan 8.360 nan 0.000 0.410 34 V N 3.848 123.846 119.914 0.140 0.000 2.387 34 V HA 0.122 4.226 4.120 -0.026 0.000 0.260 34 V C 0.717 176.891 176.094 0.132 0.000 1.054 34 V CA 0.228 62.633 62.300 0.176 0.000 0.967 34 V CB 0.546 32.542 31.823 0.288 0.000 1.036 34 V HN 0.745 nan 8.190 nan 0.000 0.481 35 E N 2.979 123.252 120.200 0.121 0.000 2.508 35 E HA 0.194 4.528 4.350 -0.026 0.000 0.217 35 E C 0.390 177.057 176.600 0.113 0.000 0.896 35 E CA -0.006 56.453 56.400 0.098 0.000 1.118 35 E CB 1.483 31.226 29.700 0.071 0.000 1.133 35 E HN 0.768 nan 8.360 nan 0.000 0.526 36 E N 1.126 121.406 120.200 0.133 0.000 2.292 36 E HA 0.291 4.626 4.350 -0.026 0.000 0.272 36 E C -0.937 175.760 176.600 0.161 0.000 0.881 36 E CA -0.512 55.966 56.400 0.131 0.000 0.754 36 E CB 1.667 31.430 29.700 0.106 0.000 1.201 36 E HN -0.033 nan 8.360 nan 0.000 0.425 37 L N 3.464 124.785 121.223 0.164 0.000 2.559 37 L HA 0.132 4.456 4.340 -0.026 0.000 0.274 37 L C 1.265 178.213 176.870 0.130 0.000 1.205 37 L CA 1.445 56.388 54.840 0.172 0.000 0.907 37 L CB 0.186 42.352 42.059 0.178 0.000 1.153 37 L HN 1.080 nan 8.230 nan 0.000 0.490 38 G N 2.289 111.169 108.800 0.133 0.000 2.159 38 G HA2 -0.301 3.643 3.960 -0.026 0.000 0.256 38 G HA3 -0.301 3.643 3.960 -0.026 0.000 0.256 38 G C 0.339 175.322 174.900 0.139 0.000 0.977 38 G CA 0.151 45.314 45.100 0.105 0.000 0.652 38 G HN 0.660 nan 8.290 nan 0.000 0.531 39 Q N -0.025 119.879 119.800 0.173 0.000 2.326 39 Q HA 0.317 4.641 4.340 -0.026 0.000 0.314 39 Q C 0.450 176.561 176.000 0.185 0.000 1.091 39 Q CA 0.176 56.075 55.803 0.160 0.000 0.974 39 Q CB 0.529 29.368 28.738 0.169 0.000 1.220 39 Q HN 0.272 nan 8.270 nan 0.000 0.398 40 V N 6.272 126.266 119.914 0.133 0.000 2.432 40 V HA 0.310 4.414 4.120 -0.026 0.000 0.275 40 V C 0.167 176.318 176.094 0.094 0.000 1.043 40 V CA -0.131 62.249 62.300 0.133 0.000 0.925 40 V CB 0.746 32.626 31.823 0.095 0.000 0.985 40 V HN 0.640 nan 8.190 nan 0.000 0.466 41 L N 3.836 125.120 121.223 0.101 0.000 2.309 41 L HA 0.686 5.010 4.340 -0.026 0.000 0.261 41 L C 0.382 177.226 176.870 -0.042 0.000 1.021 41 L CA -0.691 54.127 54.840 -0.036 0.000 0.823 41 L CB 2.693 44.620 42.059 -0.220 0.000 1.366 41 L HN 0.699 nan 8.230 nan 0.000 0.423 42 T N -3.267 111.218 114.554 -0.115 0.000 2.928 42 T HA 0.340 4.674 4.350 -0.026 0.000 0.284 42 T C -2.178 172.409 174.700 -0.188 0.000 1.008 42 T CA -1.885 60.146 62.100 -0.116 0.000 1.057 42 T CB 1.697 70.492 68.868 -0.122 0.000 1.018 42 T HN 0.271 nan 8.240 nan 0.000 0.493 43 P HA -0.092 nan 4.420 nan 0.000 0.216 43 P C 1.627 178.796 177.300 -0.219 0.000 1.150 43 P CA 1.157 64.156 63.100 -0.168 0.000 0.843 43 P CB -0.207 31.429 31.700 -0.108 0.000 0.787 44 T N -0.615 113.800 114.554 -0.230 0.000 2.684 44 T HA -0.227 4.107 4.350 -0.026 0.000 0.267 44 T C 1.816 176.270 174.700 -0.409 0.000 1.036 44 T CA 1.373 63.257 62.100 -0.360 0.000 1.148 44 T CB -0.735 67.991 68.868 -0.236 0.000 0.863 44 T HN 0.310 nan 8.240 nan 0.000 0.436 45 Q N 0.324 119.921 119.800 -0.338 0.000 2.234 45 Q HA -0.064 4.260 4.340 -0.026 0.000 0.206 45 Q C 1.961 177.635 176.000 -0.543 0.000 0.980 45 Q CA 1.162 56.743 55.803 -0.370 0.000 0.869 45 Q CB -0.077 28.455 28.738 -0.343 0.000 0.912 45 Q HN 0.584 nan 8.270 nan 0.000 0.436 46 V N -2.277 117.284 119.914 -0.588 0.000 3.085 46 V HA 0.127 4.231 4.120 -0.026 0.000 0.345 46 V C 1.299 177.220 176.094 -0.288 0.000 1.397 46 V CA -0.138 61.763 62.300 -0.666 0.000 1.165 46 V CB -0.067 31.297 31.823 -0.765 0.000 1.153 46 V HN 0.208 nan 8.190 nan 0.000 0.495 47 K N -0.248 119.876 120.400 -0.459 0.000 2.211 47 K HA -0.019 4.285 4.320 -0.026 0.000 0.203 47 K C 0.541 176.941 176.600 -0.332 0.000 1.050 47 K CA 0.974 56.927 56.287 -0.556 0.000 0.945 47 K CB -0.254 31.444 32.500 -1.335 0.000 0.732 47 K HN 0.654 nan 8.250 nan 0.000 0.451 48 H N 1.182 120.207 119.070 -0.074 0.000 2.616 48 H HA 0.332 4.877 4.556 -0.019 0.000 0.353 48 H C -0.201 174.871 175.328 -0.426 0.000 1.170 48 H CA -0.998 54.960 56.048 -0.150 0.000 1.212 48 H CB 1.092 30.770 29.762 -0.140 0.000 1.653 48 H HN -0.016 nan 8.280 nan 0.000 0.537 49 R N 1.131 121.200 120.500 -0.718 0.000 2.756 49 R HA 0.118 4.443 4.340 -0.026 0.000 0.264 49 R C -2.231 173.813 176.300 -0.426 0.000 1.026 49 R CA -1.226 54.232 56.100 -1.069 0.000 1.121 49 R CB -0.560 29.269 30.300 -0.785 0.000 0.999 49 R HN 0.337 nan 8.270 nan 0.000 0.449 50 P HA -0.016 nan 4.420 nan 0.000 0.268 50 P C 0.422 177.500 177.300 -0.369 0.000 1.205 50 P CA 0.161 62.872 63.100 -0.648 0.000 0.771 50 P CB 0.737 31.951 31.700 -0.810 0.000 0.858 51 G N 1.121 109.740 108.800 -0.300 0.000 2.448 51 G HA2 0.072 4.016 3.960 -0.026 0.000 0.218 51 G HA3 0.072 4.016 3.960 -0.026 0.000 0.218 51 G C 0.134 174.926 174.900 -0.179 0.000 1.135 51 G CA 0.668 45.654 45.100 -0.190 0.000 0.784 51 G HN 0.713 nan 8.290 nan 0.000 0.543 52 S N -0.967 114.592 115.700 -0.235 0.000 2.578 52 S HA 0.620 5.075 4.470 -0.026 0.000 0.272 52 S C -1.052 173.406 174.600 -0.236 0.000 1.145 52 S CA -0.883 57.203 58.200 -0.190 0.000 0.835 52 S CB 1.462 64.577 63.200 -0.142 0.000 1.104 52 S HN 0.788 nan 8.310 nan 0.000 0.458 53 I N -0.745 119.729 120.570 -0.159 0.000 2.769 53 I HA 0.930 5.084 4.170 -0.026 0.000 0.298 53 I C -0.786 175.323 176.117 -0.012 0.000 1.128 53 I CA -0.809 60.421 61.300 -0.117 0.000 1.031 53 I CB 2.175 40.109 38.000 -0.110 0.000 1.235 53 I HN 1.014 nan 8.210 nan 0.000 0.423 54 S N 2.856 118.588 115.700 0.054 0.000 2.570 54 S HA 0.863 5.317 4.470 -0.026 0.000 0.270 54 S C -1.649 173.077 174.600 0.210 0.000 1.149 54 S CA -0.687 57.505 58.200 -0.013 0.000 0.837 54 S CB 1.616 64.733 63.200 -0.137 0.000 1.124 54 S HN 1.169 nan 8.310 nan 0.000 0.465 55 W N -0.130 121.082 121.300 -0.147 0.000 3.248 55 W HA 0.666 5.309 4.660 -0.027 0.000 0.311 55 W C -1.779 174.613 176.519 -0.212 0.000 1.258 55 W CA -0.724 56.535 57.345 -0.144 0.000 1.191 55 W CB 0.084 29.479 29.460 -0.108 0.000 1.389 55 W HN 0.478 nan 8.180 nan 0.000 0.561 56 D N 1.324 121.631 120.400 -0.156 0.000 2.488 56 D HA 0.368 4.992 4.640 -0.026 0.000 0.238 56 D C 1.323 177.347 176.300 -0.460 0.000 1.138 56 D CA 2.405 56.193 54.000 -0.353 0.000 0.873 56 D CB 1.129 41.695 40.800 -0.391 0.000 1.183 56 D HN 1.091 nan 8.370 nan 0.000 0.458 57 G N 1.269 109.880 108.800 -0.315 0.000 2.179 57 G HA2 -0.284 3.660 3.960 -0.026 0.000 0.260 57 G HA3 -0.284 3.660 3.960 -0.026 0.000 0.260 57 G C 0.407 175.214 174.900 -0.155 0.000 0.977 57 G CA 0.370 45.375 45.100 -0.157 0.000 0.641 57 G HN 0.637 nan 8.290 nan 0.000 0.533 58 L N -0.083 120.803 121.223 -0.561 0.000 2.593 58 L HA 0.624 4.948 4.340 -0.026 0.000 0.287 58 L C -0.182 176.519 176.870 -0.282 0.000 1.243 58 L CA 0.067 54.429 54.840 -0.797 0.000 0.890 58 L CB 0.703 41.670 42.059 -1.821 0.000 1.134 58 L HN 0.105 nan 8.230 nan 0.000 0.502 59 D N 4.418 124.827 120.400 0.014 0.000 2.454 59 D HA 0.407 5.032 4.640 -0.026 0.000 0.247 59 D C -1.994 174.399 176.300 0.155 0.000 1.129 59 D CA -2.099 51.967 54.000 0.110 0.000 0.877 59 D CB 1.813 42.733 40.800 0.200 0.000 1.082 59 D HN 0.382 nan 8.370 nan 0.000 0.537 60 P HA -0.032 nan 4.420 nan 0.000 0.220 60 P C 1.189 178.538 177.300 0.082 0.000 1.144 60 P CA 0.787 63.910 63.100 0.039 0.000 0.800 60 P CB 0.323 32.014 31.700 -0.016 0.000 0.772 61 G N -1.510 107.336 108.800 0.076 0.000 2.920 61 G HA2 -0.025 3.920 3.960 -0.026 0.000 0.208 61 G HA3 -0.025 3.920 3.960 -0.026 0.000 0.208 61 G C 0.545 175.482 174.900 0.062 0.000 1.159 61 G CA 0.071 45.206 45.100 0.058 0.000 0.784 61 G HN 0.258 nan 8.290 nan 0.000 0.535 62 K N -0.308 120.157 120.400 0.108 0.000 2.238 62 K HA 0.609 4.913 4.320 -0.026 0.000 0.239 62 K C -0.772 175.815 176.600 -0.023 0.000 0.987 62 K CA -0.749 55.532 56.287 -0.010 0.000 0.857 62 K CB 2.115 34.533 32.500 -0.136 0.000 1.154 62 K HN -0.057 nan 8.250 nan 0.000 0.439 63 L N 2.098 123.210 121.223 -0.185 0.000 2.325 63 L HA 0.461 4.785 4.340 -0.026 0.000 0.279 63 L C -1.013 175.695 176.870 -0.271 0.000 1.054 63 L CA -0.713 54.079 54.840 -0.080 0.000 0.804 63 L CB 0.441 42.483 42.059 -0.029 0.000 1.200 63 L HN 0.519 nan 8.230 nan 0.000 0.436 64 Y N -0.099 120.289 120.300 0.146 0.000 2.581 64 Y HA 0.422 4.957 4.550 -0.026 0.000 0.345 64 Y C 0.146 176.132 175.900 0.143 0.000 1.036 64 Y CA -0.805 57.392 58.100 0.162 0.000 1.042 64 Y CB 2.349 40.933 38.460 0.208 0.000 1.289 64 Y HN 0.353 nan 8.280 nan 0.000 0.471 65 T N 3.149 117.906 114.554 0.339 0.000 2.824 65 T HA 0.563 4.897 4.350 -0.026 0.000 0.280 65 T C -1.552 173.335 174.700 0.312 0.000 0.995 65 T CA -0.462 61.812 62.100 0.290 0.000 1.009 65 T CB 0.878 69.930 68.868 0.307 0.000 0.955 65 T HN 0.391 nan 8.240 nan 0.000 0.452 66 L N 4.741 126.095 121.223 0.218 0.000 2.356 66 L HA 0.735 5.060 4.340 -0.026 0.000 0.277 66 L C -1.481 175.521 176.870 0.219 0.000 0.996 66 L CA -0.486 54.494 54.840 0.233 0.000 0.822 66 L CB 1.024 43.202 42.059 0.198 0.000 1.256 66 L HN 0.639 nan 8.230 nan 0.000 0.413 67 I N 5.248 126.022 120.570 0.339 0.000 2.582 67 I HA 0.440 4.594 4.170 -0.026 0.000 0.292 67 I C -1.460 174.799 176.117 0.236 0.000 1.066 67 I CA -0.872 60.577 61.300 0.247 0.000 1.053 67 I CB 2.283 40.447 38.000 0.274 0.000 1.241 67 I HN 0.488 nan 8.210 nan 0.000 0.421 68 L N 5.509 126.753 121.223 0.036 0.000 2.356 68 L HA 0.729 5.053 4.340 -0.026 0.000 0.277 68 L C -0.653 176.204 176.870 -0.020 0.000 0.996 68 L CA 0.307 54.971 54.840 -0.293 0.000 0.822 68 L CB 1.842 43.406 42.059 -0.826 0.000 1.256 68 L HN 0.643 nan 8.230 nan 0.000 0.413 69 T N 2.291 116.860 114.554 0.026 0.000 2.900 69 T HA 0.441 4.775 4.350 -0.026 0.000 0.303 69 T C -1.941 172.834 174.700 0.125 0.000 1.142 69 T CA -0.478 61.732 62.100 0.184 0.000 1.007 69 T CB 1.347 70.345 68.868 0.217 0.000 1.156 69 T HN 0.673 nan 8.240 nan 0.000 0.490 70 D N 3.496 124.032 120.400 0.225 0.000 2.461 70 D HA 0.411 5.035 4.640 -0.026 0.000 0.240 70 D C -1.524 174.810 176.300 0.056 0.000 1.094 70 D CA -2.351 51.646 54.000 -0.005 0.000 0.868 70 D CB 1.885 42.749 40.800 0.107 0.000 1.062 70 D HN 0.199 nan 8.370 nan 0.000 0.530 71 P HA 0.020 nan 4.420 nan 0.000 0.234 71 P C -0.258 177.002 177.300 -0.067 0.000 1.167 71 P CA 0.465 63.557 63.100 -0.013 0.000 0.763 71 P CB 0.503 32.169 31.700 -0.056 0.000 0.835 72 D N 0.012 120.317 120.400 -0.158 0.000 2.738 72 D HA 0.277 4.901 4.640 -0.026 0.000 0.246 72 D C 0.298 176.395 176.300 -0.339 0.000 1.270 72 D CA -0.174 53.647 54.000 -0.299 0.000 0.833 72 D CB 0.259 40.774 40.800 -0.476 0.000 1.040 72 D HN 0.080 nan 8.370 nan 0.000 0.487 73 A N 1.965 124.767 122.820 -0.030 0.000 2.274 73 A HA 0.464 4.768 4.320 -0.026 0.000 0.309 73 A C -1.603 176.048 177.584 0.113 0.000 1.226 73 A CA -1.175 50.943 52.037 0.136 0.000 0.853 73 A CB 1.251 20.435 19.000 0.306 0.000 1.146 73 A HN -0.091 nan 8.150 nan 0.000 0.518 74 P HA 0.048 nan 4.420 nan 0.000 0.251 74 P C 0.117 177.424 177.300 0.012 0.000 1.223 74 P CA 0.691 63.880 63.100 0.148 0.000 0.796 74 P CB 0.314 32.106 31.700 0.153 0.000 1.068 75 S N -1.655 113.939 115.700 -0.177 0.000 2.579 75 S HA 0.426 4.880 4.470 -0.026 0.000 0.272 75 S C 0.712 175.127 174.600 -0.309 0.000 1.141 75 S CA -0.837 57.188 58.200 -0.291 0.000 0.843 75 S CB 2.171 65.305 63.200 -0.111 0.000 1.122 75 S HN -0.158 nan 8.310 nan 0.000 0.468 76 R N 0.935 121.245 120.500 -0.316 0.000 2.148 76 R HA 0.109 4.433 4.340 -0.026 0.000 0.223 76 R C 1.662 177.877 176.300 -0.143 0.000 1.088 76 R CA 1.240 57.208 56.100 -0.221 0.000 0.985 76 R CB -0.221 29.968 30.300 -0.183 0.000 0.880 76 R HN 0.739 nan 8.270 nan 0.000 0.451 77 K N -0.028 120.301 120.400 -0.119 0.000 2.103 77 K HA -0.050 4.255 4.320 -0.026 0.000 0.204 77 K C 0.182 176.728 176.600 -0.090 0.000 1.052 77 K CA 1.116 57.351 56.287 -0.087 0.000 0.945 77 K CB 0.271 32.731 32.500 -0.066 0.000 0.722 77 K HN -0.009 nan 8.250 nan 0.000 0.443 78 K N 0.849 121.186 120.400 -0.106 0.000 2.992 78 K HA 0.153 4.457 4.320 -0.026 0.000 0.178 78 K C -2.652 173.864 176.600 -0.139 0.000 1.122 78 K CA -1.051 55.170 56.287 -0.109 0.000 0.926 78 K CB 1.814 34.255 32.500 -0.098 0.000 1.121 78 K HN -0.086 nan 8.250 nan 0.000 0.610 79 P HA 0.039 nan 4.420 nan 0.000 0.220 79 P C 0.913 178.122 177.300 -0.150 0.000 1.806 79 P CA -0.179 62.841 63.100 -0.134 0.000 0.976 79 P CB 0.371 32.006 31.700 -0.109 0.000 1.952 80 V N 0.482 120.229 119.914 -0.278 0.000 2.324 80 V HA -0.246 3.858 4.120 -0.026 0.000 0.250 80 V C 1.358 177.220 176.094 -0.387 0.000 1.060 80 V CA 2.014 64.058 62.300 -0.428 0.000 1.042 80 V CB -1.344 30.043 31.823 -0.726 0.000 0.650 80 V HN 0.294 nan 8.190 nan 0.000 0.450 81 Y N -0.580 119.767 120.300 0.079 0.000 2.493 81 Y HA 0.334 4.868 4.550 -0.026 0.000 0.275 81 Y C 1.215 177.205 175.900 0.150 0.000 1.183 81 Y CA -1.125 57.057 58.100 0.137 0.000 1.258 81 Y CB -0.761 37.839 38.460 0.234 0.000 1.108 81 Y HN 0.153 nan 8.280 nan 0.000 0.521 82 R N 2.476 123.075 120.500 0.166 0.000 2.485 82 R HA -0.039 4.285 4.340 -0.026 0.000 0.304 82 R C -0.573 175.823 176.300 0.161 0.000 0.934 82 R CA 0.484 56.667 56.100 0.139 0.000 1.102 82 R CB 0.212 30.538 30.300 0.043 0.000 0.906 82 R HN 0.365 nan 8.270 nan 0.000 0.407 83 E N 3.611 123.937 120.200 0.210 0.000 2.227 83 E HA 0.125 4.459 4.350 -0.026 0.000 0.268 83 E C -1.347 175.478 176.600 0.374 0.000 0.990 83 E CA -0.669 55.894 56.400 0.271 0.000 0.856 83 E CB 1.086 30.959 29.700 0.288 0.000 1.159 83 E HN 0.556 nan 8.360 nan 0.000 0.401 84 W N 4.436 125.845 121.300 0.183 0.000 2.314 84 W HA 0.126 4.769 4.660 -0.028 0.000 0.310 84 W C -0.396 176.161 176.519 0.063 0.000 1.075 84 W CA -0.520 56.895 57.345 0.118 0.000 1.253 84 W CB 0.679 30.183 29.460 0.073 0.000 1.238 84 W HN 0.522 nan 8.180 nan 0.000 0.440 85 H N 3.717 122.620 119.070 -0.279 0.000 2.562 85 H HA 0.238 4.779 4.556 -0.026 0.000 0.314 85 H C 0.143 175.242 175.328 -0.382 0.000 1.079 85 H CA -0.010 55.827 56.048 -0.353 0.000 1.349 85 H CB 0.887 30.041 29.762 -1.013 0.000 1.432 85 H HN 0.637 nan 8.280 nan 0.000 0.479 86 H N 2.821 121.825 119.070 -0.109 0.000 2.520 86 H HA 0.061 4.601 4.556 -0.027 0.000 0.279 86 H C -0.507 174.770 175.328 -0.084 0.000 0.990 86 H CA 0.492 56.485 56.048 -0.093 0.000 1.288 86 H CB 0.663 30.375 29.762 -0.084 0.000 1.446 86 H HN 0.390 nan 8.280 nan 0.000 0.538 87 F N 0.927 120.801 119.950 -0.126 0.000 2.654 87 F HA 0.376 4.887 4.527 -0.027 0.000 0.314 87 F C -2.047 173.759 175.800 0.009 0.000 1.116 87 F CA -1.369 56.631 58.000 -0.000 0.000 1.017 87 F CB 1.515 40.643 39.000 0.214 0.000 1.285 87 F HN -0.184 nan 8.300 nan 0.000 0.448 88 L N 6.968 128.022 121.223 -0.281 0.000 2.491 88 L HA 0.817 5.141 4.340 -0.026 0.000 0.267 88 L C -1.959 174.694 176.870 -0.361 0.000 0.971 88 L CA -0.493 54.172 54.840 -0.292 0.000 0.857 88 L CB 1.683 43.594 42.059 -0.247 0.000 1.226 88 L HN 0.341 nan 8.230 nan 0.000 0.408 89 V N 5.226 124.950 119.914 -0.317 0.000 2.709 89 V HA 0.805 4.909 4.120 -0.026 0.000 0.308 89 V C -0.292 175.785 176.094 -0.029 0.000 1.062 89 V CA -0.470 61.705 62.300 -0.209 0.000 0.901 89 V CB 2.062 33.720 31.823 -0.274 0.000 1.003 89 V HN 0.653 nan 8.190 nan 0.000 0.425 90 V N 1.219 121.136 119.914 0.005 0.000 3.113 90 V HA 0.709 4.813 4.120 -0.026 0.000 0.316 90 V C 0.243 176.369 176.094 0.053 0.000 1.125 90 V CA -0.935 61.394 62.300 0.048 0.000 1.026 90 V CB 1.886 33.719 31.823 0.016 0.000 1.080 90 V HN 0.865 nan 8.190 nan 0.000 0.444 91 N N -0.126 118.613 118.700 0.065 0.000 2.735 91 N HA -0.203 4.521 4.740 -0.026 0.000 0.248 91 N C -0.281 175.289 175.510 0.100 0.000 1.083 91 N CA 1.422 54.512 53.050 0.066 0.000 0.703 91 N CB -1.127 37.383 38.487 0.038 0.000 1.005 91 N HN 1.014 nan 8.380 nan 0.000 0.550 92 M N 0.754 120.445 119.600 0.152 0.000 2.200 92 M HA 0.079 4.543 4.480 -0.026 0.000 0.355 92 M C 0.065 176.507 176.300 0.238 0.000 1.283 92 M CA 0.174 55.584 55.300 0.183 0.000 1.124 92 M CB 0.510 33.241 32.600 0.218 0.000 1.625 92 M HN -0.067 nan 8.290 nan 0.000 0.463 93 K N 4.735 125.243 120.400 0.180 0.000 2.284 93 K HA 0.412 4.716 4.320 -0.026 0.000 0.287 93 K C 0.658 177.380 176.600 0.203 0.000 1.081 93 K CA 0.293 56.688 56.287 0.181 0.000 0.910 93 K CB 0.546 33.108 32.500 0.103 0.000 1.088 93 K HN 1.016 nan 8.250 nan 0.000 0.478 94 G N 3.768 112.767 108.800 0.331 0.000 2.583 94 G HA2 -0.395 3.549 3.960 -0.026 0.000 0.292 94 G HA3 -0.395 3.549 3.960 -0.026 0.000 0.292 94 G C 0.286 175.221 174.900 0.059 0.000 1.203 94 G CA 0.515 45.714 45.100 0.165 0.000 0.987 94 G HN 0.788 nan 8.290 nan 0.000 0.554 95 N N 1.283 119.934 118.700 -0.081 0.000 2.238 95 N HA 0.217 4.942 4.740 -0.026 0.000 0.222 95 N C -0.038 175.482 175.510 0.017 0.000 1.133 95 N CA 0.780 53.821 53.050 -0.016 0.000 0.854 95 N CB 0.571 38.941 38.487 -0.196 0.000 1.041 95 N HN 0.506 nan 8.380 nan 0.000 0.510 96 D N 1.147 121.566 120.400 0.033 0.000 2.435 96 D HA 0.190 4.814 4.640 -0.026 0.000 0.230 96 D C 1.219 177.561 176.300 0.070 0.000 1.215 96 D CA -0.306 53.713 54.000 0.032 0.000 0.947 96 D CB 0.131 40.948 40.800 0.028 0.000 1.048 96 D HN 0.140 nan 8.370 nan 0.000 0.512 97 I N 1.766 122.381 120.570 0.074 0.000 2.208 97 I HA -0.274 3.880 4.170 -0.026 0.000 0.245 97 I C 2.266 178.456 176.117 0.121 0.000 1.097 97 I CA 0.863 62.238 61.300 0.125 0.000 1.363 97 I CB -0.192 37.907 38.000 0.165 0.000 1.051 97 I HN 0.346 nan 8.210 nan 0.000 0.413 98 S N 0.361 116.113 115.700 0.086 0.000 2.465 98 S HA -0.168 4.286 4.470 -0.026 0.000 0.241 98 S C 2.101 176.743 174.600 0.070 0.000 1.000 98 S CA 1.623 59.869 58.200 0.077 0.000 0.964 98 S CB -0.369 62.858 63.200 0.046 0.000 0.763 98 S HN 0.621 nan 8.310 nan 0.000 0.512 99 S N -0.178 115.563 115.700 0.069 0.000 2.496 99 S HA 0.294 4.748 4.470 -0.026 0.000 0.224 99 S C 1.140 175.781 174.600 0.069 0.000 0.996 99 S CA 0.224 58.462 58.200 0.064 0.000 0.927 99 S CB -0.583 62.655 63.200 0.063 0.000 0.774 99 S HN 0.550 nan 8.310 nan 0.000 0.524 100 G N 1.205 110.052 108.800 0.078 0.000 2.588 100 G HA2 0.382 4.326 3.960 -0.026 0.000 0.281 100 G HA3 0.382 4.326 3.960 -0.026 0.000 0.281 100 G C -0.560 174.371 174.900 0.051 0.000 1.236 100 G CA -0.831 44.309 45.100 0.068 0.000 0.969 100 G HN 0.354 nan 8.290 nan 0.000 0.504 101 N N 0.196 118.916 118.700 0.034 0.000 2.485 101 N HA 0.202 4.927 4.740 -0.026 0.000 0.243 101 N C -0.341 175.173 175.510 0.007 0.000 0.987 101 N CA -0.240 52.826 53.050 0.026 0.000 0.940 101 N CB 1.897 40.395 38.487 0.019 0.000 1.122 101 N HN 0.106 nan 8.380 nan 0.000 0.509 102 V N 4.212 124.140 119.914 0.022 0.000 2.446 102 V HA 0.038 4.142 4.120 -0.026 0.000 0.276 102 V C 1.753 177.852 176.094 0.008 0.000 1.030 102 V CA 0.158 62.463 62.300 0.008 0.000 1.033 102 V CB 0.334 32.219 31.823 0.103 0.000 0.993 102 V HN 0.577 nan 8.190 nan 0.000 0.477 103 L N 3.068 124.272 121.223 -0.031 0.000 2.253 103 L HA 0.187 4.511 4.340 -0.026 0.000 0.205 103 L C 0.767 177.635 176.870 -0.002 0.000 1.078 103 L CA 0.688 55.523 54.840 -0.007 0.000 0.805 103 L CB 0.171 42.225 42.059 -0.009 0.000 0.963 103 L HN 0.590 nan 8.230 nan 0.000 0.459 104 S N -0.220 115.465 115.700 -0.026 0.000 2.707 104 S HA 0.244 4.698 4.470 -0.026 0.000 0.303 104 S C -0.809 173.855 174.600 0.106 0.000 1.132 104 S CA -0.770 57.412 58.200 -0.030 0.000 1.046 104 S CB 2.026 65.126 63.200 -0.166 0.000 1.004 104 S HN 0.028 nan 8.310 nan 0.000 0.483 105 D N 1.275 121.761 120.400 0.144 0.000 2.382 105 D HA 0.061 4.685 4.640 -0.026 0.000 0.240 105 D C -0.374 176.130 176.300 0.340 0.000 1.146 105 D CA -0.117 54.064 54.000 0.301 0.000 0.897 105 D CB 0.357 41.271 40.800 0.190 0.000 1.197 105 D HN 0.498 nan 8.370 nan 0.000 0.432 106 Y N 2.367 122.802 120.300 0.225 0.000 2.650 106 Y HA 0.231 4.769 4.550 -0.020 0.000 0.331 106 Y C -0.613 175.302 175.900 0.024 0.000 1.165 106 Y CA 0.222 58.277 58.100 -0.075 0.000 1.473 106 Y CB 0.293 38.395 38.460 -0.597 0.000 1.224 106 Y HN 0.022 nan 8.280 nan 0.000 0.533 107 V N 7.365 127.004 119.914 -0.457 0.000 2.448 107 V HA 0.490 4.594 4.120 -0.026 0.000 0.295 107 V C 0.707 176.515 176.094 -0.477 0.000 1.025 107 V CA -0.435 61.718 62.300 -0.246 0.000 0.859 107 V CB 1.292 33.121 31.823 0.010 0.000 0.988 107 V HN 1.029 nan 8.190 nan 0.000 0.431 108 G N 2.908 111.570 108.800 -0.229 0.000 2.611 108 G HA2 0.303 4.248 3.960 -0.026 0.000 0.273 108 G HA3 0.303 4.248 3.960 -0.026 0.000 0.273 108 G C 0.122 174.923 174.900 -0.165 0.000 1.305 108 G CA -0.351 44.661 45.100 -0.146 0.000 1.010 108 G HN 0.659 nan 8.290 nan 0.000 0.509 109 S N -0.998 114.509 115.700 -0.321 0.000 2.531 109 S HA 0.460 4.914 4.470 -0.026 0.000 0.279 109 S C 0.709 175.145 174.600 -0.273 0.000 1.305 109 S CA 0.271 58.156 58.200 -0.526 0.000 1.058 109 S CB 1.276 63.904 63.200 -0.954 0.000 0.899 109 S HN 1.001 nan 8.310 nan 0.000 0.493 110 G N 4.020 112.698 108.800 -0.203 0.000 4.904 110 G HA2 0.332 4.276 3.960 -0.026 0.000 0.265 110 G HA3 0.332 4.276 3.960 -0.026 0.000 0.265 110 G C -2.902 171.966 174.900 -0.053 0.000 1.227 110 G CA -1.049 43.905 45.100 -0.244 0.000 0.926 110 G HN 0.449 nan 8.290 nan 0.000 0.581 111 P HA 0.218 nan 4.420 nan 0.000 0.271 111 P C -2.842 174.534 177.300 0.127 0.000 1.226 111 P CA -1.197 61.743 63.100 -0.266 0.000 0.765 111 P CB 1.488 32.887 31.700 -0.501 0.000 0.835 112 P HA 0.104 nan 4.420 nan 0.000 0.269 112 P C 0.156 177.522 177.300 0.110 0.000 1.209 112 P CA -0.042 63.162 63.100 0.174 0.000 0.776 112 P CB 0.406 32.147 31.700 0.068 0.000 0.876 113 K N 2.003 122.314 120.400 -0.150 0.000 2.511 113 K HA 0.172 4.476 4.320 -0.026 0.000 0.280 113 K C 1.120 177.580 176.600 -0.233 0.000 1.008 113 K CA 1.197 57.165 56.287 -0.532 0.000 1.050 113 K CB -0.727 31.047 32.500 -1.210 0.000 0.889 113 K HN 0.785 nan 8.250 nan 0.000 0.484 114 G N 2.414 111.134 108.800 -0.133 0.000 2.159 114 G HA2 -0.279 3.665 3.960 -0.026 0.000 0.256 114 G HA3 -0.279 3.665 3.960 -0.026 0.000 0.256 114 G C 0.507 175.408 174.900 0.003 0.000 0.977 114 G CA 0.671 45.729 45.100 -0.069 0.000 0.652 114 G HN 0.757 nan 8.290 nan 0.000 0.531 115 T N -1.445 113.151 114.554 0.070 0.000 3.086 115 T HA 0.531 4.865 4.350 -0.026 0.000 0.250 115 T C 1.907 176.692 174.700 0.143 0.000 1.074 115 T CA 1.180 63.351 62.100 0.118 0.000 0.988 115 T CB 0.655 69.663 68.868 0.233 0.000 0.988 115 T HN 2.320 nan 8.240 nan 0.000 0.530 116 G N 1.738 110.620 108.800 0.136 0.000 2.698 116 G HA2 -0.162 3.782 3.960 -0.026 0.000 0.233 116 G HA3 -0.162 3.782 3.960 -0.026 0.000 0.233 116 G C -0.619 174.407 174.900 0.209 0.000 1.352 116 G CA -0.544 44.632 45.100 0.127 0.000 0.879 116 G HN 0.637 nan 8.290 nan 0.000 0.567 117 L N 1.271 122.588 121.223 0.157 0.000 2.367 117 L HA 0.377 4.701 4.340 -0.026 0.000 0.275 117 L C 1.043 178.037 176.870 0.208 0.000 1.129 117 L CA -0.378 54.575 54.840 0.188 0.000 0.839 117 L CB 0.558 42.687 42.059 0.116 0.000 1.133 117 L HN 0.545 nan 8.230 nan 0.000 0.453 118 H N 3.035 122.104 119.070 -0.002 0.000 2.479 118 H HA 0.401 4.941 4.556 -0.026 0.000 0.335 118 H C -0.474 174.656 175.328 -0.330 0.000 1.142 118 H CA -1.059 54.864 56.048 -0.207 0.000 1.234 118 H CB 1.518 31.050 29.762 -0.382 0.000 1.503 118 H HN 0.473 nan 8.280 nan 0.000 0.510 119 R N 2.180 122.497 120.500 -0.305 0.000 2.265 119 R HA 0.166 4.490 4.340 -0.026 0.000 0.314 119 R C -1.136 174.769 176.300 -0.658 0.000 1.053 119 R CA -0.262 55.633 56.100 -0.341 0.000 0.931 119 R CB 0.473 30.625 30.300 -0.246 0.000 1.024 119 R HN 0.471 nan 8.270 nan 0.000 0.457 120 Y N 1.822 121.846 120.300 -0.460 0.000 2.356 120 Y HA 0.271 4.806 4.550 -0.025 0.000 0.334 120 Y C -0.084 175.532 175.900 -0.473 0.000 0.958 120 Y CA -0.821 56.900 58.100 -0.632 0.000 1.196 120 Y CB 1.496 39.185 38.460 -1.285 0.000 1.137 120 Y HN 0.213 nan 8.280 nan 0.000 0.485 121 V N 3.285 123.097 119.914 -0.169 0.000 2.398 121 V HA 0.256 4.360 4.120 -0.026 0.000 0.286 121 V C -0.750 175.382 176.094 0.064 0.000 1.026 121 V CA -1.236 61.060 62.300 -0.006 0.000 0.868 121 V CB 0.721 32.551 31.823 0.013 0.000 0.982 121 V HN 0.700 nan 8.190 nan 0.000 0.443 122 W N 5.249 126.704 121.300 0.258 0.000 2.433 122 W HA 0.749 5.394 4.660 -0.024 0.000 0.315 122 W C -0.433 176.220 176.519 0.223 0.000 1.087 122 W CA -0.364 57.139 57.345 0.265 0.000 1.205 122 W CB 1.311 30.932 29.460 0.267 0.000 1.288 122 W HN 0.324 nan 8.180 nan 0.000 0.504 123 L N 3.909 125.399 121.223 0.446 0.000 2.422 123 L HA 0.694 5.018 4.340 -0.026 0.000 0.264 123 L C -0.833 176.063 176.870 0.043 0.000 0.984 123 L CA -1.366 53.582 54.840 0.180 0.000 0.819 123 L CB 2.018 44.214 42.059 0.228 0.000 1.330 123 L HN -0.016 nan 8.230 nan 0.000 0.410 124 V N 1.825 121.559 119.914 -0.300 0.000 2.588 124 V HA 0.478 4.583 4.120 -0.026 0.000 0.304 124 V C -1.330 174.488 176.094 -0.460 0.000 1.042 124 V CA -0.663 61.451 62.300 -0.310 0.000 0.877 124 V CB 1.933 33.355 31.823 -0.668 0.000 0.996 124 V HN 0.435 nan 8.190 nan 0.000 0.425 125 Y N 2.129 122.478 120.300 0.083 0.000 2.364 125 Y HA 0.523 5.056 4.550 -0.027 0.000 0.340 125 Y C 0.252 176.262 175.900 0.183 0.000 0.975 125 Y CA -0.545 57.626 58.100 0.117 0.000 1.089 125 Y CB 1.863 40.401 38.460 0.129 0.000 1.192 125 Y HN 0.616 nan 8.280 nan 0.000 0.454 126 Q N 3.260 123.218 119.800 0.263 0.000 2.279 126 Q HA 0.270 4.594 4.340 -0.026 0.000 0.256 126 Q C -1.030 174.974 176.000 0.007 0.000 0.937 126 Q CA -0.519 55.313 55.803 0.048 0.000 0.933 126 Q CB 0.759 29.534 28.738 0.062 0.000 1.189 126 Q HN 0.662 nan 8.270 nan 0.000 0.417 127 Q N 2.583 122.325 119.800 -0.096 0.000 2.227 127 Q HA 0.138 4.462 4.340 -0.026 0.000 0.245 127 Q C -0.457 175.512 176.000 -0.053 0.000 0.926 127 Q CA -0.621 55.163 55.803 -0.032 0.000 0.895 127 Q CB 1.145 29.868 28.738 -0.025 0.000 1.230 127 Q HN 0.659 nan 8.270 nan 0.000 0.450 128 D N 0.477 120.872 120.400 -0.009 0.000 2.366 128 D HA 0.025 4.649 4.640 -0.026 0.000 0.205 128 D C -0.026 176.269 176.300 -0.009 0.000 1.022 128 D CA 0.787 54.780 54.000 -0.010 0.000 0.868 128 D CB 0.482 41.286 40.800 0.006 0.000 0.953 128 D HN 0.451 nan 8.370 nan 0.000 0.514 129 K N -0.554 119.845 120.400 -0.001 0.000 2.533 129 K HA 0.576 4.880 4.320 -0.026 0.000 0.284 129 K C -3.238 173.365 176.600 0.005 0.000 1.025 129 K CA -1.758 54.531 56.287 0.003 0.000 0.900 129 K CB 1.252 33.759 32.500 0.013 0.000 1.519 129 K HN -0.372 nan 8.250 nan 0.000 0.432 130 P HA 0.151 nan 4.420 nan 0.000 0.271 130 P C -1.035 176.270 177.300 0.009 0.000 1.216 130 P CA -0.472 62.633 63.100 0.008 0.000 0.771 130 P CB 0.340 32.046 31.700 0.011 0.000 0.864 131 L N 4.363 125.578 121.223 -0.012 0.000 2.343 131 L HA 0.401 4.725 4.340 -0.026 0.000 0.275 131 L C 0.762 177.608 176.870 -0.040 0.000 1.056 131 L CA 0.055 54.869 54.840 -0.043 0.000 0.804 131 L CB 0.601 42.566 42.059 -0.157 0.000 1.203 131 L HN 0.280 nan 8.230 nan 0.000 0.440 132 R N 1.892 122.388 120.500 -0.007 0.000 2.407 132 R HA 0.441 4.765 4.340 -0.026 0.000 0.298 132 R C -1.275 175.053 176.300 0.046 0.000 1.166 132 R CA -0.446 55.664 56.100 0.017 0.000 1.006 132 R CB 0.842 31.169 30.300 0.045 0.000 1.145 132 R HN 0.562 nan 8.270 nan 0.000 0.538 133 C N 1.611 120.897 119.300 -0.023 0.000 2.401 133 C HA 0.185 4.629 4.460 -0.026 0.000 0.365 133 C C 1.328 176.386 174.990 0.113 0.000 1.250 133 C CA -0.736 58.297 59.018 0.025 0.000 2.131 133 C CB 0.959 28.623 27.740 -0.127 0.000 2.445 133 C HN 0.791 nan 8.230 nan 0.000 0.550 134 D N -0.146 120.365 120.400 0.184 0.000 2.363 134 D HA 0.043 4.668 4.640 -0.026 0.000 0.214 134 D C 0.145 176.509 176.300 0.106 0.000 1.093 134 D CA -0.012 54.056 54.000 0.114 0.000 0.837 134 D CB -0.204 40.647 40.800 0.085 0.000 0.948 134 D HN 0.506 nan 8.370 nan 0.000 0.507 135 E N 2.129 122.420 120.200 0.151 0.000 2.415 135 E HA 0.230 4.564 4.350 -0.026 0.000 0.262 135 E C -2.018 174.621 176.600 0.065 0.000 1.038 135 E CA -1.200 55.281 56.400 0.135 0.000 0.921 135 E CB 0.281 30.109 29.700 0.213 0.000 0.950 135 E HN 0.192 nan 8.360 nan 0.000 0.438 136 P HA 0.070 nan 4.420 nan 0.000 0.271 136 P C -0.542 176.761 177.300 0.005 0.000 1.218 136 P CA -0.147 62.940 63.100 -0.022 0.000 0.780 136 P CB 0.512 32.142 31.700 -0.117 0.000 0.901 137 I N 2.899 123.473 120.570 0.007 0.000 2.371 137 I HA 0.224 4.378 4.170 -0.026 0.000 0.290 137 I C 0.613 176.740 176.117 0.016 0.000 1.028 137 I CA -0.297 61.014 61.300 0.019 0.000 1.345 137 I CB -0.157 37.857 38.000 0.024 0.000 1.407 137 I HN 0.207 nan 8.210 nan 0.000 0.501 138 L N 5.905 127.135 121.223 0.013 0.000 2.325 138 L HA 0.481 4.805 4.340 -0.026 0.000 0.278 138 L C 0.754 177.631 176.870 0.011 0.000 1.023 138 L CA -0.653 54.189 54.840 0.003 0.000 0.811 138 L CB 1.945 43.974 42.059 -0.052 0.000 1.249 138 L HN 0.638 nan 8.230 nan 0.000 0.431 139 T N -2.064 112.502 114.554 0.019 0.000 2.912 139 T HA 0.189 4.524 4.350 -0.026 0.000 0.280 139 T C 0.588 175.302 174.700 0.024 0.000 0.989 139 T CA -0.772 61.349 62.100 0.036 0.000 0.995 139 T CB 1.065 69.957 68.868 0.041 0.000 1.077 139 T HN 0.664 nan 8.240 nan 0.000 0.531 140 N N -0.293 118.437 118.700 0.050 0.000 2.313 140 N HA 0.078 4.802 4.740 -0.026 0.000 0.207 140 N C 0.775 176.311 175.510 0.045 0.000 1.141 140 N CA -0.398 52.681 53.050 0.049 0.000 0.830 140 N CB 0.008 38.547 38.487 0.086 0.000 1.008 140 N HN 0.373 nan 8.380 nan 0.000 0.481 141 R N -0.518 120.006 120.500 0.039 0.000 2.393 141 R HA 0.269 4.593 4.340 -0.026 0.000 0.244 141 R C -0.285 176.035 176.300 0.035 0.000 0.920 141 R CA -0.054 56.068 56.100 0.037 0.000 1.076 141 R CB -0.132 30.191 30.300 0.038 0.000 1.119 141 R HN 0.297 nan 8.270 nan 0.000 0.524 142 S N -2.271 113.448 115.700 0.032 0.000 2.570 142 S HA 0.521 4.975 4.470 -0.026 0.000 0.270 142 S C 0.433 175.058 174.600 0.040 0.000 1.149 142 S CA -0.296 57.923 58.200 0.032 0.000 0.837 142 S CB 1.609 64.818 63.200 0.016 0.000 1.124 142 S HN 0.162 nan 8.310 nan 0.000 0.465 143 G N 1.070 109.913 108.800 0.073 0.000 3.088 143 G HA2 0.173 4.117 3.960 -0.026 0.000 0.217 143 G HA3 0.173 4.117 3.960 -0.026 0.000 0.217 143 G C -0.267 174.595 174.900 -0.064 0.000 1.159 143 G CA -0.197 44.994 45.100 0.151 0.000 0.760 143 G HN 0.677 nan 8.290 nan 0.000 0.550 144 D N 0.817 121.138 120.400 -0.132 0.000 2.488 144 D HA 0.166 4.790 4.640 -0.026 0.000 0.238 144 D C 0.676 176.784 176.300 -0.320 0.000 1.138 144 D CA 0.439 54.233 54.000 -0.344 0.000 0.873 144 D CB 0.171 40.715 40.800 -0.427 0.000 1.183 144 D HN 0.537 nan 8.370 nan 0.000 0.458 145 H N -0.260 118.745 119.070 -0.108 0.000 3.047 145 H HA -0.181 4.359 4.556 -0.027 0.000 0.263 145 H C 1.258 176.496 175.328 -0.150 0.000 1.168 145 H CA 0.755 56.752 56.048 -0.086 0.000 1.152 145 H CB -0.511 29.231 29.762 -0.033 0.000 1.278 145 H HN 0.246 nan 8.280 nan 0.000 0.339 146 R N 0.571 120.851 120.500 -0.368 0.000 2.112 146 R HA 0.162 4.486 4.340 -0.026 0.000 0.216 146 R C 1.649 177.583 176.300 -0.609 0.000 1.080 146 R CA 0.994 56.578 56.100 -0.859 0.000 0.996 146 R CB 0.037 29.080 30.300 -2.095 0.000 0.902 146 R HN 0.312 nan 8.270 nan 0.000 0.449 147 G N 0.658 109.205 108.800 -0.421 0.000 2.537 147 G HA2 0.186 4.130 3.960 -0.026 0.000 0.273 147 G HA3 0.186 4.130 3.960 -0.026 0.000 0.273 147 G C -0.288 174.693 174.900 0.135 0.000 1.189 147 G CA -0.394 44.695 45.100 -0.019 0.000 0.881 147 G HN 0.137 nan 8.290 nan 0.000 0.535 148 K N -1.158 119.381 120.400 0.232 0.000 3.069 148 K HA -0.227 4.077 4.320 -0.026 0.000 0.267 148 K C -0.154 176.536 176.600 0.150 0.000 1.082 148 K CA 0.426 56.822 56.287 0.183 0.000 0.782 148 K CB -1.378 31.213 32.500 0.152 0.000 1.230 148 K HN 0.368 nan 8.250 nan 0.000 0.488 149 F N 1.833 121.786 119.950 0.004 0.000 2.389 149 F HA 0.251 4.763 4.527 -0.025 0.000 0.337 149 F C 0.363 176.144 175.800 -0.032 0.000 1.112 149 F CA -0.094 57.853 58.000 -0.088 0.000 1.192 149 F CB 0.703 39.568 39.000 -0.226 0.000 1.185 149 F HN -0.205 nan 8.300 nan 0.000 0.552 150 K N 4.695 124.685 120.400 -0.683 0.000 2.559 150 K HA 0.175 4.479 4.320 -0.026 0.000 0.249 150 K C 0.560 176.848 176.600 -0.521 0.000 0.958 150 K CA -0.309 55.748 56.287 -0.382 0.000 0.901 150 K CB 1.503 33.876 32.500 -0.211 0.000 1.124 150 K HN 0.737 nan 8.250 nan 0.000 0.437 151 T N 1.349 115.812 114.554 -0.151 0.000 2.720 151 T HA -0.201 4.133 4.350 -0.026 0.000 0.268 151 T C 1.786 176.512 174.700 0.044 0.000 1.037 151 T CA 2.108 64.248 62.100 0.066 0.000 1.144 151 T CB 0.127 69.178 68.868 0.306 0.000 0.864 151 T HN 0.672 nan 8.240 nan 0.000 0.444 152 A N 1.226 124.068 122.820 0.036 0.000 1.933 152 A HA 0.177 4.481 4.320 -0.026 0.000 0.218 152 A C 2.616 180.169 177.584 -0.051 0.000 1.175 152 A CA 1.804 53.859 52.037 0.030 0.000 0.628 152 A CB -1.003 18.027 19.000 0.050 0.000 0.814 152 A HN 0.513 nan 8.150 nan 0.000 0.444 153 A N -1.265 121.493 122.820 -0.103 0.000 1.930 153 A HA 0.015 4.319 4.320 -0.026 0.000 0.217 153 A C 2.034 179.519 177.584 -0.165 0.000 1.175 153 A CA 1.472 53.424 52.037 -0.142 0.000 0.627 153 A CB -0.667 18.236 19.000 -0.162 0.000 0.815 153 A HN 0.668 nan 8.150 nan 0.000 0.443 154 F N 1.759 121.526 119.950 -0.304 0.000 2.075 154 F HA -0.229 4.282 4.527 -0.026 0.000 0.297 154 F C 2.470 178.203 175.800 -0.111 0.000 1.113 154 F CA 2.233 60.108 58.000 -0.209 0.000 1.218 154 F CB -0.219 38.633 39.000 -0.248 0.000 0.984 154 F HN 0.308 nan 8.300 nan 0.000 0.472 155 R N 0.605 121.040 120.500 -0.109 0.000 2.115 155 R HA -0.076 4.248 4.340 -0.026 0.000 0.230 155 R C 1.877 178.013 176.300 -0.273 0.000 1.111 155 R CA 1.760 57.671 56.100 -0.316 0.000 0.976 155 R CB -0.886 29.021 30.300 -0.656 0.000 0.870 155 R HN 0.209 nan 8.270 nan 0.000 0.445 156 K N 0.803 121.070 120.400 -0.221 0.000 2.155 156 K HA -0.067 4.237 4.320 -0.026 0.000 0.203 156 K C 1.980 178.348 176.600 -0.386 0.000 1.052 156 K CA 1.291 57.452 56.287 -0.210 0.000 0.948 156 K CB -0.107 32.312 32.500 -0.136 0.000 0.728 156 K HN 0.222 nan 8.250 nan 0.000 0.448 157 K N 0.352 120.464 120.400 -0.480 0.000 2.209 157 K HA -0.156 4.148 4.320 -0.026 0.000 0.204 157 K C 0.699 176.631 176.600 -1.112 0.000 1.048 157 K CA 1.366 57.219 56.287 -0.723 0.000 0.940 157 K CB 0.088 32.161 32.500 -0.712 0.000 0.729 157 K HN 0.149 nan 8.250 nan 0.000 0.451 158 Y N 0.021 119.921 120.300 -0.667 0.000 2.555 158 Y HA 0.144 4.679 4.550 -0.025 0.000 0.259 158 Y C -0.298 175.391 175.900 -0.352 0.000 1.179 158 Y CA -0.203 57.574 58.100 -0.539 0.000 1.230 158 Y CB 0.202 38.376 38.460 -0.476 0.000 1.146 158 Y HN 0.160 nan 8.280 nan 0.000 0.526 159 H N -1.345 117.673 119.070 -0.088 0.000 2.899 159 H HA -0.179 4.361 4.556 -0.027 0.000 0.282 159 H C -0.173 175.145 175.328 -0.016 0.000 1.198 159 H CA 0.545 56.562 56.048 -0.052 0.000 1.140 159 H CB -1.970 27.768 29.762 -0.041 0.000 1.317 159 H HN 0.309 nan 8.280 nan 0.000 0.375 160 L N 0.098 121.338 121.223 0.029 0.000 2.421 160 L HA 0.499 4.823 4.340 -0.026 0.000 0.263 160 L C 1.615 178.540 176.870 0.093 0.000 1.122 160 L CA 0.244 55.123 54.840 0.065 0.000 0.804 160 L CB 1.025 43.089 42.059 0.009 0.000 1.150 160 L HN 0.245 nan 8.230 nan 0.000 0.457 161 G N 0.208 109.099 108.800 0.151 0.000 2.509 161 G HA2 0.546 4.490 3.960 -0.026 0.000 0.269 161 G HA3 0.546 4.490 3.960 -0.026 0.000 0.269 161 G C -0.237 174.800 174.900 0.229 0.000 1.416 161 G CA -0.219 44.967 45.100 0.142 0.000 1.052 161 G HN 0.798 nan 8.290 nan 0.000 0.542 162 A N 0.055 122.962 122.820 0.145 0.000 2.475 162 A HA 0.501 4.805 4.320 -0.026 0.000 0.239 162 A C -1.968 175.647 177.584 0.051 0.000 1.087 162 A CA -0.497 51.613 52.037 0.121 0.000 0.779 162 A CB -0.428 18.577 19.000 0.009 0.000 1.036 162 A HN 0.432 nan 8.150 nan 0.000 0.506 163 P HA 0.134 nan 4.420 nan 0.000 0.268 163 P C 1.061 178.159 177.300 -0.337 0.000 1.205 163 P CA 0.178 62.949 63.100 -0.550 0.000 0.771 163 P CB 0.459 31.778 31.700 -0.635 0.000 0.858 164 V N 0.075 119.809 119.914 -0.300 0.000 2.719 164 V HA 0.321 4.425 4.120 -0.026 0.000 0.252 164 V C 0.655 176.588 176.094 -0.269 0.000 1.065 164 V CA 1.407 63.600 62.300 -0.178 0.000 1.086 164 V CB -1.092 30.739 31.823 0.014 0.000 0.700 164 V HN 0.629 nan 8.190 nan 0.000 0.467 165 A N -1.527 121.025 122.820 -0.446 0.000 2.606 165 A HA 0.912 5.216 4.320 -0.026 0.000 0.293 165 A C -0.282 177.113 177.584 -0.314 0.000 1.082 165 A CA -0.051 51.762 52.037 -0.375 0.000 0.685 165 A CB 1.313 19.985 19.000 -0.546 0.000 1.284 165 A HN 1.429 nan 8.150 nan 0.000 0.408 166 G N -1.119 107.595 108.800 -0.144 0.000 2.523 166 G HA2 0.757 4.701 3.960 -0.026 0.000 0.291 166 G HA3 0.757 4.701 3.960 -0.026 0.000 0.291 166 G C -0.875 174.213 174.900 0.313 0.000 1.450 166 G CA 0.510 45.663 45.100 0.089 0.000 0.790 166 G HN 1.620 nan 8.290 nan 0.000 0.496 167 T N -2.350 112.509 114.554 0.508 0.000 2.661 167 T HA 0.625 4.959 4.350 -0.026 0.000 0.305 167 T C -1.835 173.146 174.700 0.467 0.000 1.441 167 T CA 0.237 62.637 62.100 0.500 0.000 0.999 167 T CB 1.241 70.328 68.868 0.365 0.000 1.650 167 T HN 1.918 nan 8.240 nan 0.000 0.489 168 C N 2.470 121.985 119.300 0.358 0.000 2.891 168 C HA 0.885 5.329 4.460 -0.026 0.000 0.342 168 C C -1.829 173.342 174.990 0.301 0.000 1.126 168 C CA -0.690 58.467 59.018 0.232 0.000 1.322 168 C CB -0.086 27.660 27.740 0.010 0.000 1.763 168 C HN 0.915 nan 8.230 nan 0.000 0.491 169 Y N 2.652 123.104 120.300 0.254 0.000 2.562 169 Y HA 0.823 5.359 4.550 -0.024 0.000 0.343 169 Y C -0.501 175.529 175.900 0.215 0.000 1.025 169 Y CA -0.903 57.324 58.100 0.211 0.000 1.082 169 Y CB 0.954 39.544 38.460 0.216 0.000 1.264 169 Y HN 0.722 nan 8.280 nan 0.000 0.478 170 Q N 1.455 121.429 119.800 0.291 0.000 2.345 170 Q HA 0.863 5.187 4.340 -0.026 0.000 0.268 170 Q C -1.400 174.800 176.000 0.333 0.000 1.054 170 Q CA -1.353 54.581 55.803 0.218 0.000 0.835 170 Q CB 2.479 31.298 28.738 0.135 0.000 1.339 170 Q HN 0.969 nan 8.270 nan 0.000 0.447 171 A N 1.685 124.716 122.820 0.352 0.000 2.574 171 A HA 0.595 4.899 4.320 -0.026 0.000 0.297 171 A C -1.410 176.305 177.584 0.218 0.000 1.062 171 A CA -0.780 51.413 52.037 0.259 0.000 0.686 171 A CB 1.592 20.702 19.000 0.184 0.000 1.285 171 A HN 0.778 nan 8.150 nan 0.000 0.403 172 E N 0.465 120.751 120.200 0.144 0.000 2.339 172 E HA 0.498 4.832 4.350 -0.026 0.000 0.262 172 E C -0.597 176.095 176.600 0.154 0.000 0.934 172 E CA -0.919 55.574 56.400 0.155 0.000 0.802 172 E CB 1.045 30.847 29.700 0.170 0.000 1.275 172 E HN 0.707 nan 8.360 nan 0.000 0.427 173 W N 2.708 124.006 121.300 -0.003 0.000 2.274 173 W HA 0.036 4.682 4.660 -0.024 0.000 0.345 173 W C -0.460 176.059 176.519 0.000 0.000 1.265 173 W CA 1.213 58.552 57.345 -0.010 0.000 1.293 173 W CB 0.534 29.993 29.460 -0.001 0.000 1.175 173 W HN 0.714 nan 8.180 nan 0.000 0.577 174 D N 0.938 120.868 120.400 -0.782 0.000 2.752 174 D HA 0.131 4.755 4.640 -0.026 0.000 0.313 174 D C 0.675 176.061 176.300 -1.524 0.000 1.225 174 D CA 0.031 53.482 54.000 -0.915 0.000 0.976 174 D CB 0.584 41.170 40.800 -0.357 0.000 1.443 174 D HN 0.275 nan 8.370 nan 0.000 0.515 175 S N -1.187 113.988 115.700 -0.876 0.000 2.500 175 S HA -0.185 4.269 4.470 -0.026 0.000 0.239 175 S C 1.590 175.977 174.600 -0.355 0.000 0.989 175 S CA 0.673 58.526 58.200 -0.579 0.000 0.951 175 S CB -0.793 62.274 63.200 -0.222 0.000 0.759 175 S HN 0.528 nan 8.310 nan 0.000 0.523 176 Y N 2.263 122.300 120.300 -0.438 0.000 2.457 176 Y HA 0.158 4.694 4.550 -0.023 0.000 0.292 176 Y C 1.974 177.700 175.900 -0.290 0.000 1.125 176 Y CA 0.206 58.124 58.100 -0.304 0.000 1.254 176 Y CB -0.409 37.881 38.460 -0.284 0.000 1.012 176 Y HN 0.131 nan 8.280 nan 0.000 0.555 177 V N 1.774 121.335 119.914 -0.588 0.000 2.287 177 V HA -0.244 3.860 4.120 -0.026 0.000 0.248 177 V C -0.286 175.667 176.094 -0.235 0.000 1.053 177 V CA 2.404 64.415 62.300 -0.482 0.000 1.027 177 V CB -1.817 29.793 31.823 -0.354 0.000 0.646 177 V HN 0.272 nan 8.190 nan 0.000 0.447 178 P HA -0.156 nan 4.420 nan 0.000 0.218 178 P C 1.549 178.802 177.300 -0.079 0.000 1.148 178 P CA 1.439 64.575 63.100 0.059 0.000 0.822 178 P CB -0.072 31.689 31.700 0.100 0.000 0.784 179 K N -1.043 119.205 120.400 -0.253 0.000 2.097 179 K HA -0.096 4.208 4.320 -0.026 0.000 0.205 179 K C 1.934 178.321 176.600 -0.355 0.000 1.050 179 K CA 0.886 57.024 56.287 -0.248 0.000 0.938 179 K CB -0.877 31.504 32.500 -0.199 0.000 0.718 179 K HN 0.077 nan 8.250 nan 0.000 0.442 180 L N 0.611 121.405 121.223 -0.716 0.000 2.046 180 L HA -0.170 4.154 4.340 -0.026 0.000 0.208 180 L C 1.907 178.523 176.870 -0.424 0.000 1.077 180 L CA 1.772 56.234 54.840 -0.631 0.000 0.747 180 L CB -0.766 40.781 42.059 -0.853 0.000 0.896 180 L HN 0.105 nan 8.230 nan 0.000 0.432 181 Y N 0.346 120.520 120.300 -0.210 0.000 2.207 181 Y HA -0.229 4.307 4.550 -0.025 0.000 0.287 181 Y C 2.564 178.418 175.900 -0.076 0.000 1.156 181 Y CA 1.667 59.697 58.100 -0.118 0.000 1.182 181 Y CB -0.478 37.928 38.460 -0.090 0.000 0.979 181 Y HN 0.235 nan 8.280 nan 0.000 0.521 182 K N -0.064 120.358 120.400 0.037 0.000 2.057 182 K HA -0.271 4.033 4.320 -0.026 0.000 0.207 182 K C 2.158 178.766 176.600 0.012 0.000 1.049 182 K CA 1.657 57.959 56.287 0.026 0.000 0.931 182 K CB -0.239 32.265 32.500 0.006 0.000 0.714 182 K HN 0.418 nan 8.250 nan 0.000 0.440 183 Q N 0.982 120.770 119.800 -0.020 0.000 2.224 183 Q HA -0.105 4.219 4.340 -0.026 0.000 0.203 183 Q C 1.449 177.453 176.000 0.007 0.000 0.970 183 Q CA 0.963 56.764 55.803 -0.005 0.000 0.865 183 Q CB 0.114 28.846 28.738 -0.011 0.000 0.922 183 Q HN 0.300 nan 8.270 nan 0.000 0.445 184 L N 1.112 122.337 121.223 0.002 0.000 2.627 184 L HA 0.171 4.495 4.340 -0.026 0.000 0.232 184 L C 0.554 177.463 176.870 0.064 0.000 1.150 184 L CA -0.547 54.317 54.840 0.039 0.000 0.917 184 L CB 0.320 42.407 42.059 0.047 0.000 1.104 184 L HN 0.045 nan 8.230 nan 0.000 0.445 185 S N 0.000 115.732 115.700 0.053 0.000 2.498 185 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 185 S CA 0.000 58.228 58.200 0.046 0.000 1.107 185 S CB 0.000 63.223 63.200 0.039 0.000 0.593 185 S HN 0.000 nan 8.310 nan 0.000 0.517