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 2omd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVGMIPRVY LGHEWFGAER ILSEYQVPED CGAQVLFLGI PRNAPEDGGN DATA SEQUENCE IEALEYEAYP EMAIKEMEKI RQETIEKFGV KEVFIHHRLG LVKIGEPSFL DATA SEQUENCE VLAVGGHREE TFKACRYAVD ETKKRVPIWK KEIFKEGKGE WVLGE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.069 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.224 0.000 1.302 2 E N 2.209 122.493 120.200 0.139 0.000 2.860 2 E HA 0.328 4.678 4.350 0.001 0.000 0.318 2 E C -0.834 175.952 176.600 0.310 0.000 1.481 2 E CA -0.292 56.263 56.400 0.258 0.000 1.613 2 E CB -0.055 29.838 29.700 0.322 0.000 1.279 2 E HN 0.387 nan 8.360 nan 0.000 0.489 3 V N 0.702 120.744 119.914 0.213 0.000 3.882 3 V HA 0.472 4.592 4.120 0.001 0.000 0.271 3 V C 1.670 177.807 176.094 0.072 0.000 1.026 3 V CA 0.185 62.555 62.300 0.117 0.000 0.841 3 V CB 0.496 32.377 31.823 0.096 0.000 1.206 3 V HN 0.741 nan 8.190 nan 0.000 0.404 4 G N -0.600 108.229 108.800 0.048 0.000 5.005 4 G HA2 -0.217 3.744 3.960 0.001 0.000 0.251 4 G HA3 -0.217 3.744 3.960 0.001 0.000 0.251 4 G C -0.074 174.843 174.900 0.028 0.000 1.536 4 G CA 0.435 45.556 45.100 0.034 0.000 1.060 4 G HN 0.519 nan 8.290 nan 0.000 0.683 5 M N 0.797 120.412 119.600 0.025 0.000 2.464 5 M HA 0.562 5.043 4.480 0.001 0.000 0.308 5 M C -0.146 176.146 176.300 -0.013 0.000 1.127 5 M CA -0.747 54.564 55.300 0.019 0.000 0.913 5 M CB 2.515 35.122 32.600 0.012 0.000 1.689 5 M HN 0.297 nan 8.290 nan 0.000 0.445 6 I N 5.357 125.899 120.570 -0.047 0.000 2.668 6 I HA 0.046 4.217 4.170 0.001 0.000 0.285 6 I C -1.674 174.341 176.117 -0.170 0.000 1.168 6 I CA -1.266 59.880 61.300 -0.256 0.000 1.424 6 I CB 0.143 37.974 38.000 -0.281 0.000 1.377 6 I HN 0.286 nan 8.210 nan 0.000 0.560 7 P HA 0.047 nan 4.420 nan 0.000 0.267 7 P C -0.091 177.213 177.300 0.006 0.000 1.205 7 P CA -0.288 62.760 63.100 -0.088 0.000 0.765 7 P CB 0.827 32.516 31.700 -0.018 0.000 0.828 8 R N 1.916 122.348 120.500 -0.112 0.000 2.115 8 R HA 0.056 4.396 4.340 0.001 0.000 0.230 8 R C 0.436 176.790 176.300 0.090 0.000 1.111 8 R CA 0.884 56.814 56.100 -0.284 0.000 0.976 8 R CB -0.609 29.387 30.300 -0.508 0.000 0.870 8 R HN 0.347 nan 8.270 nan 0.000 0.445 9 V N 0.604 120.570 119.914 0.086 0.000 2.448 9 V HA 0.345 4.465 4.120 0.001 0.000 0.295 9 V C -1.311 174.819 176.094 0.061 0.000 1.025 9 V CA -1.025 61.353 62.300 0.131 0.000 0.859 9 V CB 1.538 33.395 31.823 0.056 0.000 0.988 9 V HN 0.112 nan 8.190 nan 0.000 0.431 10 Y N 5.683 125.873 120.300 -0.184 0.000 2.470 10 Y HA 0.789 5.340 4.550 0.001 0.000 0.341 10 Y C -1.649 174.231 175.900 -0.034 0.000 1.021 10 Y CA -1.235 56.708 58.100 -0.261 0.000 1.025 10 Y CB 1.980 40.013 38.460 -0.712 0.000 1.266 10 Y HN 0.576 nan 8.280 nan 0.000 0.448 11 L N 5.699 126.368 121.223 -0.922 0.000 2.491 11 L HA 0.939 5.279 4.340 0.001 0.000 0.267 11 L C -0.813 175.593 176.870 -0.773 0.000 0.971 11 L CA 0.252 54.730 54.840 -0.603 0.000 0.857 11 L CB 1.665 43.557 42.059 -0.277 0.000 1.226 11 L HN 0.889 nan 8.230 nan 0.000 0.408 12 G N 1.930 110.390 108.800 -0.566 0.000 2.430 12 G HA2 0.227 4.188 3.960 0.001 0.000 0.300 12 G HA3 0.227 4.188 3.960 0.001 0.000 0.300 12 G C -0.552 174.359 174.900 0.019 0.000 1.330 12 G CA -0.505 44.479 45.100 -0.193 0.000 0.813 12 G HN 0.554 nan 8.290 nan 0.000 0.487 13 H N -0.057 119.089 119.070 0.126 0.000 2.548 13 H HA 0.237 4.793 4.556 0.001 0.000 0.268 13 H C 1.209 176.640 175.328 0.170 0.000 0.975 13 H CA 1.107 57.230 56.048 0.124 0.000 1.195 13 H CB 0.463 30.273 29.762 0.080 0.000 1.397 13 H HN 0.443 nan 8.280 nan 0.000 0.572 14 E N -0.770 119.649 120.200 0.365 0.000 2.790 14 E HA 0.180 4.530 4.350 0.001 0.000 0.256 14 E C -0.701 176.146 176.600 0.411 0.000 1.246 14 E CA -0.699 55.859 56.400 0.264 0.000 1.041 14 E CB 1.487 31.255 29.700 0.113 0.000 1.272 14 E HN 0.246 nan 8.360 nan 0.000 0.603 15 W N 0.543 121.767 121.300 -0.128 0.000 3.800 15 W HA 0.137 4.797 4.660 0.000 0.000 0.299 15 W C -1.018 175.342 176.519 -0.264 0.000 1.231 15 W CA -0.601 56.686 57.345 -0.098 0.000 1.232 15 W CB 0.736 30.204 29.460 0.013 0.000 1.291 15 W HN 0.541 nan 8.180 nan 0.000 0.514 16 F N 2.940 122.591 119.950 -0.499 0.000 2.118 16 F HA 0.289 4.817 4.527 0.001 0.000 0.293 16 F C 1.786 177.260 175.800 -0.544 0.000 1.102 16 F CA 2.554 60.287 58.000 -0.445 0.000 1.247 16 F CB -0.475 38.294 39.000 -0.385 0.000 1.017 16 F HN 0.498 nan 8.300 nan 0.000 0.475 17 G N -0.615 107.667 108.800 -0.863 0.000 2.692 17 G HA2 0.086 4.047 3.960 0.001 0.000 0.686 17 G HA3 0.086 4.047 3.960 0.001 0.000 0.686 17 G C 0.539 175.217 174.900 -0.369 0.000 1.243 17 G CA -0.543 44.185 45.100 -0.620 0.000 0.782 17 G HN 0.549 nan 8.290 nan 0.000 0.625 18 A N 0.510 123.186 122.820 -0.241 0.000 1.933 18 A HA 0.060 4.381 4.320 0.001 0.000 0.218 18 A C 2.111 179.581 177.584 -0.190 0.000 1.175 18 A CA 2.475 54.370 52.037 -0.237 0.000 0.628 18 A CB -0.429 18.474 19.000 -0.161 0.000 0.814 18 A HN 0.961 nan 8.150 nan 0.000 0.444 19 E N -0.532 119.596 120.200 -0.120 0.000 2.031 19 E HA -0.187 4.164 4.350 0.001 0.000 0.193 19 E C 2.217 178.759 176.600 -0.097 0.000 0.994 19 E CA 1.552 57.899 56.400 -0.089 0.000 0.800 19 E CB -0.243 29.428 29.700 -0.049 0.000 0.752 19 E HN 0.640 nan 8.360 nan 0.000 0.447 20 R N 0.542 120.984 120.500 -0.097 0.000 2.081 20 R HA -0.099 4.242 4.340 0.001 0.000 0.235 20 R C 2.233 178.463 176.300 -0.117 0.000 1.131 20 R CA 1.285 57.341 56.100 -0.073 0.000 0.960 20 R CB -0.261 30.022 30.300 -0.028 0.000 0.856 20 R HN 0.173 nan 8.270 nan 0.000 0.436 21 I N 0.821 121.257 120.570 -0.223 0.000 2.179 21 I HA -0.314 3.857 4.170 0.001 0.000 0.242 21 I C 2.218 178.170 176.117 -0.274 0.000 1.088 21 I CA 1.278 62.359 61.300 -0.365 0.000 1.357 21 I CB -0.241 37.351 38.000 -0.680 0.000 1.051 21 I HN 0.245 nan 8.210 nan 0.000 0.409 22 L N -0.201 120.882 121.223 -0.234 0.000 2.083 22 L HA -0.210 4.130 4.340 0.001 0.000 0.209 22 L C 2.747 179.578 176.870 -0.066 0.000 1.083 22 L CA 1.324 56.081 54.840 -0.139 0.000 0.752 22 L CB -0.551 41.428 42.059 -0.133 0.000 0.899 22 L HN 0.279 nan 8.230 nan 0.000 0.433 23 S N -0.137 115.520 115.700 -0.071 0.000 2.355 23 S HA -0.185 4.285 4.470 0.001 0.000 0.222 23 S C 1.830 176.411 174.600 -0.030 0.000 1.031 23 S CA 1.461 59.634 58.200 -0.045 0.000 0.993 23 S CB -0.024 63.150 63.200 -0.043 0.000 0.859 23 S HN 0.461 nan 8.310 nan 0.000 0.453 24 E N -0.876 119.309 120.200 -0.025 0.000 2.122 24 E HA -0.001 4.349 4.350 0.001 0.000 0.190 24 E C 0.081 176.693 176.600 0.021 0.000 0.977 24 E CA 0.119 56.517 56.400 -0.004 0.000 0.820 24 E CB -0.129 29.573 29.700 0.005 0.000 0.770 24 E HN 0.647 nan 8.360 nan 0.000 0.462 25 Y N 2.884 123.128 120.300 -0.093 0.000 2.632 25 Y HA -0.079 4.471 4.550 0.001 0.000 0.329 25 Y C -0.014 175.861 175.900 -0.042 0.000 1.174 25 Y CA 0.050 58.116 58.100 -0.056 0.000 1.469 25 Y CB 0.401 38.798 38.460 -0.103 0.000 1.242 25 Y HN -0.122 nan 8.280 nan 0.000 0.540 26 Q N 5.728 125.105 119.800 -0.704 0.000 2.303 26 Q HA 0.279 4.619 4.340 0.001 0.000 0.257 26 Q C -0.752 174.753 176.000 -0.825 0.000 0.941 26 Q CA -0.574 54.897 55.803 -0.553 0.000 0.931 26 Q CB 1.561 30.100 28.738 -0.332 0.000 1.215 26 Q HN 0.566 nan 8.270 nan 0.000 0.437 27 V N 5.779 125.434 119.914 -0.433 0.000 2.521 27 V HA 0.115 4.236 4.120 0.001 0.000 0.286 27 V C -1.824 174.171 176.094 -0.165 0.000 1.034 27 V CA -1.049 61.117 62.300 -0.222 0.000 1.045 27 V CB 0.360 32.155 31.823 -0.045 0.000 0.974 27 V HN 0.600 nan 8.190 nan 0.000 0.480 28 P HA 0.178 nan 4.420 nan 0.000 0.271 28 P C 0.860 178.132 177.300 -0.045 0.000 1.218 28 P CA -0.328 62.733 63.100 -0.065 0.000 0.780 28 P CB 0.628 32.317 31.700 -0.017 0.000 0.901 29 E N 1.118 121.292 120.200 -0.043 0.000 2.219 29 E HA -0.215 4.135 4.350 0.001 0.000 0.198 29 E C 0.726 177.307 176.600 -0.031 0.000 0.998 29 E CA 1.356 57.734 56.400 -0.036 0.000 0.818 29 E CB -0.110 29.571 29.700 -0.030 0.000 0.741 29 E HN 0.599 nan 8.360 nan 0.000 0.477 30 D N -0.705 119.681 120.400 -0.023 0.000 2.328 30 D HA -0.012 4.629 4.640 0.001 0.000 0.221 30 D C -0.083 176.197 176.300 -0.034 0.000 1.072 30 D CA -0.130 53.858 54.000 -0.020 0.000 0.850 30 D CB -0.408 40.392 40.800 -0.001 0.000 0.922 30 D HN -0.045 nan 8.370 nan 0.000 0.516 31 C N 0.219 119.499 119.300 -0.034 0.000 2.329 31 C HA 0.768 5.229 4.460 0.001 0.000 0.329 31 C C 1.435 176.385 174.990 -0.067 0.000 1.275 31 C CA -0.499 58.497 59.018 -0.037 0.000 1.726 31 C CB 1.077 28.826 27.740 0.015 0.000 2.291 31 C HN 0.462 nan 8.230 nan 0.000 0.514 32 G N 1.169 109.901 108.800 -0.113 0.000 3.441 32 G HA2 0.559 4.519 3.960 0.001 0.000 0.263 32 G HA3 0.559 4.519 3.960 0.001 0.000 0.263 32 G C 0.036 174.888 174.900 -0.080 0.000 1.014 32 G CA 0.549 45.582 45.100 -0.113 0.000 0.833 32 G HN 1.043 nan 8.290 nan 0.000 0.514 33 A N -0.009 122.773 122.820 -0.065 0.000 2.520 33 A HA 0.829 5.150 4.320 0.001 0.000 0.298 33 A C -1.174 176.363 177.584 -0.078 0.000 1.051 33 A CA -0.561 51.437 52.037 -0.066 0.000 0.690 33 A CB 1.662 20.628 19.000 -0.055 0.000 1.281 33 A HN 0.117 nan 8.150 nan 0.000 0.402 34 Q N 0.585 120.315 119.800 -0.117 0.000 2.305 34 Q HA 0.599 4.940 4.340 0.001 0.000 0.271 34 Q C -1.596 174.262 176.000 -0.236 0.000 1.046 34 Q CA -0.719 55.000 55.803 -0.139 0.000 0.798 34 Q CB 2.901 31.581 28.738 -0.096 0.000 1.286 34 Q HN 0.515 nan 8.270 nan 0.000 0.435 35 V N 3.561 123.305 119.914 -0.283 0.000 2.443 35 V HA 0.446 4.566 4.120 0.001 0.000 0.293 35 V C -1.030 174.926 176.094 -0.230 0.000 1.021 35 V CA -0.711 61.362 62.300 -0.379 0.000 0.848 35 V CB 1.661 33.116 31.823 -0.614 0.000 0.998 35 V HN 0.588 nan 8.190 nan 0.000 0.424 36 L N 5.735 126.851 121.223 -0.177 0.000 2.322 36 L HA 0.758 5.098 4.340 0.001 0.000 0.281 36 L C -1.194 175.644 176.870 -0.053 0.000 1.014 36 L CA -0.202 54.556 54.840 -0.136 0.000 0.815 36 L CB 1.549 43.507 42.059 -0.169 0.000 1.247 36 L HN 0.554 nan 8.230 nan 0.000 0.421 37 F N 5.741 125.575 119.950 -0.195 0.000 2.495 37 F HA 0.721 5.249 4.527 0.002 0.000 0.327 37 F C -1.653 174.024 175.800 -0.204 0.000 1.103 37 F CA -0.762 57.132 58.000 -0.176 0.000 0.949 37 F CB 1.356 40.237 39.000 -0.199 0.000 1.142 37 F HN 0.344 nan 8.300 nan 0.000 0.457 38 L N 5.880 126.431 121.223 -1.120 0.000 2.349 38 L HA 0.558 4.899 4.340 0.001 0.000 0.278 38 L C 0.124 176.304 176.870 -1.151 0.000 0.996 38 L CA -0.991 53.353 54.840 -0.826 0.000 0.825 38 L CB 1.796 43.628 42.059 -0.379 0.000 1.243 38 L HN 0.859 nan 8.230 nan 0.000 0.412 39 G N 4.453 112.839 108.800 -0.689 0.000 2.322 39 G HA2 0.706 4.666 3.960 0.001 0.000 0.309 39 G HA3 0.706 4.666 3.960 0.001 0.000 0.309 39 G C -0.673 174.174 174.900 -0.087 0.000 1.121 39 G CA -0.283 44.705 45.100 -0.186 0.000 0.886 39 G HN 0.457 nan 8.290 nan 0.000 0.447 40 I N 2.888 123.429 120.570 -0.048 0.000 2.498 40 I HA 0.276 4.447 4.170 0.001 0.000 0.290 40 I C -2.302 173.825 176.117 0.017 0.000 1.032 40 I CA -2.249 59.028 61.300 -0.038 0.000 1.073 40 I CB 2.930 40.891 38.000 -0.065 0.000 1.251 40 I HN 0.256 nan 8.210 nan 0.000 0.426 41 P HA 0.107 nan 4.420 nan 0.000 0.264 41 P C -1.107 176.190 177.300 -0.007 0.000 1.193 41 P CA -0.045 63.072 63.100 0.028 0.000 0.763 41 P CB 0.319 32.027 31.700 0.015 0.000 0.810 42 R N 1.362 121.856 120.500 -0.011 0.000 2.803 42 R HA 0.556 4.897 4.340 0.001 0.000 0.276 42 R C -0.549 175.727 176.300 -0.040 0.000 0.978 42 R CA -1.125 54.966 56.100 -0.016 0.000 0.939 42 R CB 0.889 31.193 30.300 0.005 0.000 1.179 42 R HN 0.124 nan 8.270 nan 0.000 0.472 43 N N 0.838 119.519 118.700 -0.033 0.000 2.442 43 N HA 0.199 4.939 4.740 0.001 0.000 0.265 43 N C -1.288 174.197 175.510 -0.042 0.000 1.138 43 N CA -0.052 52.970 53.050 -0.047 0.000 0.956 43 N CB 1.349 39.825 38.487 -0.019 0.000 1.067 43 N HN 0.731 nan 8.380 nan 0.000 0.474 44 A N 5.448 128.227 122.820 -0.067 0.000 2.802 44 A HA 0.426 4.746 4.320 0.001 0.000 0.344 44 A C -1.749 175.784 177.584 -0.086 0.000 1.215 44 A CA -1.268 50.740 52.037 -0.049 0.000 0.821 44 A CB 0.790 19.771 19.000 -0.033 0.000 1.099 44 A HN 0.626 nan 8.150 nan 0.000 0.479 45 P HA -0.216 nan 4.420 nan 0.000 0.219 45 P C 1.386 178.570 177.300 -0.194 0.000 1.146 45 P CA 1.347 64.254 63.100 -0.321 0.000 0.808 45 P CB 0.299 31.902 31.700 -0.161 0.000 0.779 46 E N -0.782 119.383 120.200 -0.057 0.000 2.472 46 E HA -0.154 4.196 4.350 0.001 0.000 0.200 46 E C 0.292 176.883 176.600 -0.016 0.000 1.046 46 E CA 1.022 57.416 56.400 -0.010 0.000 0.871 46 E CB -0.729 28.980 29.700 0.015 0.000 0.806 46 E HN 0.274 nan 8.360 nan 0.000 0.533 47 D N 0.088 120.474 120.400 -0.023 0.000 2.340 47 D HA 0.190 4.830 4.640 0.001 0.000 0.217 47 D C 1.053 177.342 176.300 -0.018 0.000 1.081 47 D CA 0.743 54.766 54.000 0.038 0.000 0.842 47 D CB 0.916 41.791 40.800 0.124 0.000 0.934 47 D HN 0.429 nan 8.370 nan 0.000 0.511 48 G N -0.698 108.001 108.800 -0.170 0.000 2.296 48 G HA2 0.043 4.003 3.960 0.001 0.000 0.188 48 G HA3 0.043 4.003 3.960 0.001 0.000 0.188 48 G C 0.668 175.191 174.900 -0.629 0.000 1.000 48 G CA -0.082 44.815 45.100 -0.337 0.000 0.672 48 G HN 0.745 nan 8.290 nan 0.000 0.483 49 G N -0.637 107.662 108.800 -0.835 0.000 2.327 49 G HA2 0.420 4.381 3.960 0.001 0.000 0.291 49 G HA3 0.420 4.381 3.960 0.001 0.000 0.291 49 G C -1.545 172.916 174.900 -0.731 0.000 1.290 49 G CA -0.268 43.898 45.100 -1.557 0.000 0.857 49 G HN 0.544 nan 8.290 nan 0.000 0.520 50 N N 0.157 118.607 118.700 -0.417 0.000 2.497 50 N HA 0.411 5.152 4.740 0.001 0.000 0.271 50 N C 0.012 175.558 175.510 0.060 0.000 1.142 50 N CA 0.087 53.105 53.050 -0.052 0.000 0.965 50 N CB 1.109 39.684 38.487 0.147 0.000 1.077 50 N HN 0.430 nan 8.380 nan 0.000 0.462 51 I N 1.032 121.569 120.570 -0.055 0.000 2.385 51 I HA 0.107 4.278 4.170 0.001 0.000 0.294 51 I C 1.653 177.704 176.117 -0.110 0.000 0.988 51 I CA -0.318 60.868 61.300 -0.190 0.000 1.265 51 I CB 1.723 39.524 38.000 -0.333 0.000 1.388 51 I HN 0.599 nan 8.210 nan 0.000 0.480 52 E N 4.920 125.053 120.200 -0.112 0.000 2.166 52 E HA 0.269 4.620 4.350 0.001 0.000 0.192 52 E C 0.257 176.807 176.600 -0.084 0.000 0.967 52 E CA 0.348 56.710 56.400 -0.063 0.000 0.840 52 E CB 0.601 30.282 29.700 -0.031 0.000 0.795 52 E HN 0.778 nan 8.360 nan 0.000 0.470 53 A N -0.123 122.617 122.820 -0.133 0.000 2.566 53 A HA 0.539 4.860 4.320 0.001 0.000 0.290 53 A C -2.097 175.370 177.584 -0.194 0.000 1.071 53 A CA -0.744 51.218 52.037 -0.126 0.000 0.658 53 A CB 0.966 19.915 19.000 -0.084 0.000 1.285 53 A HN 0.089 nan 8.150 nan 0.000 0.427 54 L N 0.951 122.059 121.223 -0.191 0.000 2.346 54 L HA 0.620 4.960 4.340 0.001 0.000 0.276 54 L C 0.123 176.749 176.870 -0.406 0.000 1.006 54 L CA -0.043 54.591 54.840 -0.344 0.000 0.817 54 L CB 1.787 43.622 42.059 -0.372 0.000 1.272 54 L HN 0.829 nan 8.230 nan 0.000 0.421 55 E N 2.151 122.079 120.200 -0.455 0.000 2.179 55 E HA 0.443 4.793 4.350 0.001 0.000 0.275 55 E C -1.763 174.567 176.600 -0.451 0.000 0.945 55 E CA -0.557 55.663 56.400 -0.301 0.000 0.792 55 E CB 1.082 30.698 29.700 -0.140 0.000 1.125 55 E HN 0.447 nan 8.360 nan 0.000 0.397 56 Y N 2.161 122.457 120.300 -0.006 0.000 2.391 56 Y HA 0.388 4.938 4.550 0.001 0.000 0.341 56 Y C -0.099 175.795 175.900 -0.009 0.000 0.965 56 Y CA -0.859 57.235 58.100 -0.009 0.000 1.067 56 Y CB 1.810 40.267 38.460 -0.004 0.000 1.199 56 Y HN 0.366 nan 8.280 nan 0.000 0.450 57 E N 1.672 121.977 120.200 0.175 0.000 2.408 57 E HA 0.898 5.249 4.350 0.001 0.000 0.275 57 E C -1.175 175.541 176.600 0.193 0.000 0.935 57 E CA -1.071 55.427 56.400 0.163 0.000 0.775 57 E CB 2.734 32.538 29.700 0.172 0.000 1.277 57 E HN 0.680 nan 8.360 nan 0.000 0.455 58 A N 0.730 123.654 122.820 0.175 0.000 2.490 58 A HA 0.377 4.698 4.320 0.001 0.000 0.292 58 A C -2.200 175.506 177.584 0.203 0.000 1.047 58 A CA -0.821 51.328 52.037 0.188 0.000 0.632 58 A CB 0.678 19.682 19.000 0.007 0.000 1.323 58 A HN 0.501 nan 8.150 nan 0.000 0.448 59 Y N 1.929 122.278 120.300 0.082 0.000 2.518 59 Y HA 0.501 5.051 4.550 0.001 0.000 0.344 59 Y C -2.017 173.894 175.900 0.018 0.000 0.982 59 Y CA -2.358 55.776 58.100 0.057 0.000 1.234 59 Y CB 0.864 39.363 38.460 0.065 0.000 1.114 59 Y HN 0.440 nan 8.280 nan 0.000 0.515 60 P HA -0.288 nan 4.420 nan 0.000 0.217 60 P C 1.418 178.476 177.300 -0.403 0.000 1.162 60 P CA 2.298 65.224 63.100 -0.290 0.000 0.901 60 P CB 0.291 31.871 31.700 -0.201 0.000 0.793 61 E N -0.940 118.856 120.200 -0.674 0.000 2.070 61 E HA -0.265 4.086 4.350 0.001 0.000 0.197 61 E C 1.972 178.391 176.600 -0.302 0.000 1.004 61 E CA 1.550 57.660 56.400 -0.483 0.000 0.805 61 E CB -0.501 28.889 29.700 -0.516 0.000 0.744 61 E HN 0.139 nan 8.360 nan 0.000 0.451 62 M N 0.088 119.505 119.600 -0.306 0.000 2.086 62 M HA -0.158 4.322 4.480 0.001 0.000 0.261 62 M C 2.227 178.494 176.300 -0.055 0.000 1.067 62 M CA 1.962 57.256 55.300 -0.009 0.000 1.116 62 M CB -0.110 32.634 32.600 0.241 0.000 1.348 62 M HN 0.183 nan 8.290 nan 0.000 0.407 63 A N 0.836 123.595 122.820 -0.102 0.000 1.877 63 A HA -0.145 4.175 4.320 0.001 0.000 0.216 63 A C 2.013 179.531 177.584 -0.109 0.000 1.186 63 A CA 1.873 53.837 52.037 -0.121 0.000 0.620 63 A CB -1.111 17.794 19.000 -0.159 0.000 0.822 63 A HN 0.640 nan 8.150 nan 0.000 0.443 64 I N -0.448 120.049 120.570 -0.122 0.000 2.208 64 I HA -0.317 3.854 4.170 0.001 0.000 0.245 64 I C 2.505 178.589 176.117 -0.056 0.000 1.097 64 I CA 1.754 62.999 61.300 -0.090 0.000 1.363 64 I CB -0.294 37.641 38.000 -0.107 0.000 1.051 64 I HN 0.319 nan 8.210 nan 0.000 0.413 65 K N 0.193 120.560 120.400 -0.055 0.000 2.057 65 K HA -0.245 4.075 4.320 0.001 0.000 0.207 65 K C 2.081 178.671 176.600 -0.017 0.000 1.049 65 K CA 1.526 57.796 56.287 -0.028 0.000 0.931 65 K CB -0.129 32.360 32.500 -0.018 0.000 0.714 65 K HN 0.134 nan 8.250 nan 0.000 0.440 66 E N 0.945 121.129 120.200 -0.027 0.000 2.107 66 E HA -0.087 4.263 4.350 0.001 0.000 0.191 66 E C 1.821 178.413 176.600 -0.014 0.000 0.982 66 E CA 1.204 57.590 56.400 -0.023 0.000 0.809 66 E CB 0.027 29.700 29.700 -0.045 0.000 0.756 66 E HN 0.187 nan 8.360 nan 0.000 0.459 67 M N 0.002 119.592 119.600 -0.016 0.000 2.117 67 M HA -0.138 4.342 4.480 0.001 0.000 0.262 67 M C 2.032 178.353 176.300 0.035 0.000 1.065 67 M CA 1.703 57.013 55.300 0.018 0.000 1.114 67 M CB -0.207 32.408 32.600 0.027 0.000 1.361 67 M HN 0.091 nan 8.290 nan 0.000 0.408 68 E N 0.155 120.365 120.200 0.017 0.000 2.110 68 E HA -0.222 4.128 4.350 0.001 0.000 0.193 68 E C 1.980 178.596 176.600 0.026 0.000 0.988 68 E CA 1.038 57.448 56.400 0.016 0.000 0.804 68 E CB -0.193 29.508 29.700 0.002 0.000 0.745 68 E HN 0.422 nan 8.360 nan 0.000 0.458 69 K N 1.210 121.625 120.400 0.025 0.000 2.026 69 K HA -0.157 4.164 4.320 0.001 0.000 0.208 69 K C 2.105 178.745 176.600 0.066 0.000 1.048 69 K CA 1.145 57.453 56.287 0.036 0.000 0.929 69 K CB -0.078 32.438 32.500 0.026 0.000 0.713 69 K HN 0.068 nan 8.250 nan 0.000 0.439 70 I N 0.803 121.414 120.570 0.068 0.000 2.226 70 I HA -0.280 3.890 4.170 0.001 0.000 0.245 70 I C 2.772 178.988 176.117 0.164 0.000 1.100 70 I CA 1.143 62.510 61.300 0.112 0.000 1.374 70 I CB -0.307 37.724 38.000 0.052 0.000 1.057 70 I HN 0.276 nan 8.210 nan 0.000 0.413 71 R N 0.754 121.319 120.500 0.108 0.000 2.083 71 R HA -0.217 4.124 4.340 0.001 0.000 0.237 71 R C 2.376 178.728 176.300 0.086 0.000 1.137 71 R CA 1.529 57.684 56.100 0.092 0.000 0.951 71 R CB -0.120 30.203 30.300 0.038 0.000 0.851 71 R HN 0.293 nan 8.270 nan 0.000 0.434 72 Q N 0.705 120.543 119.800 0.063 0.000 2.096 72 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 72 Q C 1.946 177.984 176.000 0.063 0.000 0.982 72 Q CA 1.831 57.661 55.803 0.045 0.000 0.850 72 Q CB -0.182 28.574 28.738 0.029 0.000 0.901 72 Q HN 0.572 nan 8.270 nan 0.000 0.422 73 E N -0.237 120.028 120.200 0.109 0.000 2.085 73 E HA -0.138 4.212 4.350 0.001 0.000 0.194 73 E C 2.019 178.669 176.600 0.084 0.000 0.994 73 E CA 1.601 58.072 56.400 0.117 0.000 0.801 73 E CB 0.006 29.863 29.700 0.261 0.000 0.743 73 E HN 0.347 nan 8.360 nan 0.000 0.453 74 T N 1.361 116.060 114.554 0.241 0.000 2.708 74 T HA -0.153 4.198 4.350 0.001 0.000 0.266 74 T C 1.994 176.826 174.700 0.221 0.000 1.037 74 T CA 1.040 63.321 62.100 0.301 0.000 1.146 74 T CB -0.233 68.844 68.868 0.347 0.000 0.865 74 T HN 0.113 nan 8.240 nan 0.000 0.435 75 I N 0.852 121.494 120.570 0.120 0.000 2.179 75 I HA -0.179 3.991 4.170 0.001 0.000 0.242 75 I C 2.718 178.853 176.117 0.029 0.000 1.088 75 I CA 1.488 62.832 61.300 0.073 0.000 1.357 75 I CB -0.390 37.630 38.000 0.034 0.000 1.051 75 I HN 0.332 nan 8.210 nan 0.000 0.409 76 E N 0.712 120.904 120.200 -0.013 0.000 2.028 76 E HA -0.269 4.081 4.350 0.001 0.000 0.191 76 E C 2.190 178.700 176.600 -0.150 0.000 0.988 76 E CA 1.191 57.554 56.400 -0.062 0.000 0.799 76 E CB -0.080 29.585 29.700 -0.058 0.000 0.755 76 E HN 0.327 nan 8.360 nan 0.000 0.447 77 K N 0.023 120.254 120.400 -0.283 0.000 2.148 77 K HA -0.113 4.208 4.320 0.001 0.000 0.204 77 K C 1.223 177.378 176.600 -0.742 0.000 1.050 77 K CA 1.151 57.081 56.287 -0.595 0.000 0.942 77 K CB 0.078 31.995 32.500 -0.972 0.000 0.724 77 K HN 0.045 nan 8.250 nan 0.000 0.446 78 F N -0.618 119.254 119.950 -0.129 0.000 2.704 78 F HA 0.307 4.834 4.527 0.000 0.000 0.304 78 F C 1.210 176.988 175.800 -0.037 0.000 1.094 78 F CA 0.270 58.221 58.000 -0.080 0.000 1.275 78 F CB 0.930 39.884 39.000 -0.076 0.000 1.073 78 F HN 0.177 nan 8.300 nan 0.000 0.586 79 G N 1.634 110.482 108.800 0.081 0.000 2.198 79 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 79 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 79 G C 0.195 175.146 174.900 0.085 0.000 1.025 79 G CA 0.214 45.351 45.100 0.062 0.000 0.769 79 G HN 0.423 nan 8.290 nan 0.000 0.507 80 V N -3.504 116.472 119.914 0.104 0.000 3.083 80 V HA 0.783 4.904 4.120 0.001 0.000 0.306 80 V C 1.452 177.579 176.094 0.055 0.000 1.077 80 V CA -0.015 62.332 62.300 0.078 0.000 1.073 80 V CB 1.298 33.161 31.823 0.067 0.000 1.081 80 V HN 0.030 nan 8.190 nan 0.000 0.474 81 K N 0.382 120.812 120.400 0.051 0.000 2.137 81 K HA 0.243 4.564 4.320 0.001 0.000 0.202 81 K C 0.519 177.142 176.600 0.038 0.000 1.052 81 K CA 1.122 57.439 56.287 0.050 0.000 0.961 81 K CB -0.035 32.507 32.500 0.070 0.000 0.741 81 K HN 0.921 nan 8.250 nan 0.000 0.452 82 E N -1.041 119.173 120.200 0.024 0.000 2.392 82 E HA 0.472 4.823 4.350 0.001 0.000 0.279 82 E C -1.841 174.716 176.600 -0.073 0.000 0.964 82 E CA -0.768 55.605 56.400 -0.046 0.000 0.777 82 E CB 1.918 31.599 29.700 -0.031 0.000 1.249 82 E HN -0.232 nan 8.360 nan 0.000 0.449 83 V N 3.610 123.435 119.914 -0.149 0.000 2.711 83 V HA 0.524 4.645 4.120 0.001 0.000 0.304 83 V C -1.109 174.876 176.094 -0.180 0.000 1.097 83 V CA -0.650 61.603 62.300 -0.078 0.000 0.906 83 V CB 1.360 33.176 31.823 -0.011 0.000 1.015 83 V HN 0.629 nan 8.190 nan 0.000 0.427 84 F N 4.679 124.530 119.950 -0.164 0.000 2.443 84 F HA 0.705 5.233 4.527 0.001 0.000 0.335 84 F C 0.151 175.906 175.800 -0.075 0.000 1.104 84 F CA -0.633 57.265 58.000 -0.170 0.000 1.013 84 F CB 1.805 40.567 39.000 -0.397 0.000 1.136 84 F HN 0.227 nan 8.300 nan 0.000 0.470 85 I N 3.560 124.292 120.570 0.270 0.000 2.503 85 I HA 0.285 4.456 4.170 0.001 0.000 0.282 85 I C -0.904 175.551 176.117 0.564 0.000 1.059 85 I CA -0.348 61.148 61.300 0.328 0.000 1.081 85 I CB 1.246 39.410 38.000 0.274 0.000 1.210 85 I HN 0.653 nan 8.210 nan 0.000 0.450 86 H N 3.975 123.239 119.070 0.324 0.000 2.622 86 H HA 0.569 5.125 4.556 0.001 0.000 0.363 86 H C -1.338 174.391 175.328 0.667 0.000 1.151 86 H CA -0.968 55.336 56.048 0.426 0.000 1.184 86 H CB 2.989 32.881 29.762 0.218 0.000 1.643 86 H HN 0.550 nan 8.280 nan 0.000 0.531 87 H N 0.739 120.187 119.070 0.630 0.000 3.038 87 H HA 0.300 4.856 4.556 0.001 0.000 0.362 87 H C -0.833 174.601 175.328 0.177 0.000 1.167 87 H CA -0.746 55.525 56.048 0.371 0.000 1.197 87 H CB 1.427 31.208 29.762 0.031 0.000 1.840 87 H HN 0.521 nan 8.280 nan 0.000 0.540 88 R N 3.264 123.724 120.500 -0.068 0.000 2.528 88 R HA 0.467 4.807 4.340 0.001 0.000 0.271 88 R C -0.669 175.593 176.300 -0.063 0.000 1.056 88 R CA -0.724 55.306 56.100 -0.116 0.000 1.117 88 R CB 1.089 31.118 30.300 -0.452 0.000 1.085 88 R HN 0.388 nan 8.270 nan 0.000 0.530 89 L N 0.199 121.303 121.223 -0.199 0.000 2.323 89 L HA 0.597 4.937 4.340 0.001 0.000 0.265 89 L C 0.627 177.276 176.870 -0.368 0.000 1.012 89 L CA -0.387 54.279 54.840 -0.288 0.000 0.820 89 L CB 2.061 43.806 42.059 -0.522 0.000 1.334 89 L HN 0.947 nan 8.230 nan 0.000 0.427 90 G N 1.075 109.809 108.800 -0.110 0.000 2.587 90 G HA2 -0.179 3.782 3.960 0.001 0.000 0.212 90 G HA3 -0.179 3.782 3.960 0.001 0.000 0.212 90 G C -1.033 173.919 174.900 0.088 0.000 1.327 90 G CA -0.898 44.237 45.100 0.058 0.000 0.898 90 G HN 0.462 nan 8.290 nan 0.000 0.551 91 L N 0.150 121.417 121.223 0.073 0.000 2.290 91 L HA 0.555 4.896 4.340 0.001 0.000 0.284 91 L C 0.184 177.069 176.870 0.026 0.000 1.078 91 L CA -0.766 54.091 54.840 0.029 0.000 0.815 91 L CB 1.330 43.398 42.059 0.014 0.000 1.162 91 L HN 0.449 nan 8.230 nan 0.000 0.435 92 V N 3.879 123.808 119.914 0.025 0.000 2.443 92 V HA 0.271 4.391 4.120 0.001 0.000 0.293 92 V C 0.055 176.134 176.094 -0.024 0.000 1.021 92 V CA -1.060 61.240 62.300 0.001 0.000 0.848 92 V CB 1.530 33.385 31.823 0.054 0.000 0.998 92 V HN 0.660 nan 8.190 nan 0.000 0.424 93 K N 3.754 124.130 120.400 -0.039 0.000 2.319 93 K HA 0.337 4.658 4.320 0.001 0.000 0.265 93 K C 0.066 176.640 176.600 -0.043 0.000 1.000 93 K CA -0.528 55.735 56.287 -0.041 0.000 0.943 93 K CB 0.559 33.040 32.500 -0.032 0.000 0.950 93 K HN 0.418 nan 8.250 nan 0.000 0.485 94 I N 2.069 122.613 120.570 -0.043 0.000 2.845 94 I HA -0.149 4.022 4.170 0.001 0.000 0.296 94 I C 1.638 177.736 176.117 -0.031 0.000 1.216 94 I CA 1.418 62.696 61.300 -0.038 0.000 1.438 94 I CB -0.490 37.489 38.000 -0.036 0.000 1.342 94 I HN 1.066 nan 8.210 nan 0.000 0.577 95 G N 5.247 114.028 108.800 -0.031 0.000 2.241 95 G HA2 -0.186 3.775 3.960 0.001 0.000 0.244 95 G HA3 -0.186 3.775 3.960 0.001 0.000 0.244 95 G C 0.208 175.083 174.900 -0.043 0.000 0.998 95 G CA -0.378 44.703 45.100 -0.031 0.000 0.621 95 G HN 0.550 nan 8.290 nan 0.000 0.519 96 E N 1.778 121.942 120.200 -0.060 0.000 2.174 96 E HA 0.451 4.802 4.350 0.001 0.000 0.282 96 E C -2.504 174.011 176.600 -0.143 0.000 0.992 96 E CA -2.127 54.219 56.400 -0.091 0.000 0.803 96 E CB 1.404 31.040 29.700 -0.108 0.000 1.090 96 E HN 0.167 nan 8.360 nan 0.000 0.396 97 P HA -0.036 nan 4.420 nan 0.000 0.265 97 P C 0.472 177.501 177.300 -0.452 0.000 1.193 97 P CA 0.430 63.425 63.100 -0.175 0.000 0.765 97 P CB 0.625 32.332 31.700 0.011 0.000 0.823 98 S N 2.085 117.529 115.700 -0.427 0.000 2.559 98 S HA 0.282 4.753 4.470 0.001 0.000 0.226 98 S C -0.103 174.018 174.600 -0.800 0.000 1.030 98 S CA -0.058 57.697 58.200 -0.742 0.000 0.956 98 S CB -0.003 62.827 63.200 -0.616 0.000 0.900 98 S HN 0.321 nan 8.310 nan 0.000 0.510 99 F N 1.577 121.232 119.950 -0.491 0.000 2.561 99 F HA 0.762 5.289 4.527 0.000 0.000 0.313 99 F C -1.564 174.312 175.800 0.127 0.000 1.126 99 F CA -2.142 55.724 58.000 -0.223 0.000 0.918 99 F CB 1.952 40.856 39.000 -0.159 0.000 1.199 99 F HN 0.171 nan 8.300 nan 0.000 0.444 100 L N 6.850 128.153 121.223 0.133 0.000 2.436 100 L HA 0.856 5.197 4.340 0.001 0.000 0.268 100 L C -1.954 174.777 176.870 -0.231 0.000 0.974 100 L CA -0.590 54.182 54.840 -0.113 0.000 0.826 100 L CB 1.950 43.999 42.059 -0.016 0.000 1.291 100 L HN 0.439 nan 8.230 nan 0.000 0.406 101 V N 5.475 125.235 119.914 -0.257 0.000 2.569 101 V HA 0.485 4.605 4.120 0.001 0.000 0.301 101 V C -0.980 175.040 176.094 -0.124 0.000 1.044 101 V CA -0.488 61.720 62.300 -0.153 0.000 0.874 101 V CB 1.936 33.660 31.823 -0.164 0.000 1.002 101 V HN 0.600 nan 8.190 nan 0.000 0.424 102 L N 4.959 126.121 121.223 -0.103 0.000 2.376 102 L HA 0.971 5.311 4.340 0.001 0.000 0.275 102 L C -0.093 176.742 176.870 -0.059 0.000 0.987 102 L CA -0.207 54.549 54.840 -0.140 0.000 0.828 102 L CB 1.546 43.420 42.059 -0.307 0.000 1.249 102 L HN 0.752 nan 8.230 nan 0.000 0.409 103 A N 4.824 127.584 122.820 -0.100 0.000 2.330 103 A HA 0.844 5.164 4.320 0.001 0.000 0.327 103 A C -1.315 176.215 177.584 -0.090 0.000 1.155 103 A CA -0.548 51.442 52.037 -0.078 0.000 0.803 103 A CB 1.541 20.482 19.000 -0.099 0.000 1.208 103 A HN 0.544 nan 8.150 nan 0.000 0.477 104 V N 1.871 121.758 119.914 -0.045 0.000 2.444 104 V HA 0.809 4.930 4.120 0.001 0.000 0.294 104 V C 0.579 176.685 176.094 0.020 0.000 1.022 104 V CA 0.273 62.570 62.300 -0.006 0.000 0.850 104 V CB 1.253 33.115 31.823 0.065 0.000 0.992 104 V HN 1.359 nan 8.190 nan 0.000 0.426 105 G N 2.218 111.023 108.800 0.009 0.000 2.721 105 G HA2 0.572 4.532 3.960 0.001 0.000 0.296 105 G HA3 0.572 4.532 3.960 0.001 0.000 0.296 105 G C 0.657 175.562 174.900 0.008 0.000 1.383 105 G CA 0.145 45.261 45.100 0.028 0.000 0.788 105 G HN 0.808 nan 8.290 nan 0.000 0.500 106 G N -1.376 107.445 108.800 0.036 0.000 2.414 106 G HA2 0.251 4.211 3.960 0.001 0.000 0.215 106 G HA3 0.251 4.211 3.960 0.001 0.000 0.215 106 G C 0.512 175.257 174.900 -0.258 0.000 1.188 106 G CA 1.058 46.129 45.100 -0.047 0.000 0.783 106 G HN 0.659 nan 8.290 nan 0.000 0.537 107 H N -2.921 116.170 119.070 0.035 0.000 2.855 107 H HA 0.564 5.120 4.556 0.001 0.000 0.363 107 H C 1.104 176.470 175.328 0.063 0.000 1.185 107 H CA -0.908 55.167 56.048 0.045 0.000 1.174 107 H CB 1.551 31.343 29.762 0.049 0.000 1.857 107 H HN -0.064 nan 8.280 nan 0.000 0.565 108 R N 0.498 121.136 120.500 0.229 0.000 2.115 108 R HA -0.219 4.121 4.340 0.001 0.000 0.239 108 R C 1.295 177.789 176.300 0.324 0.000 1.133 108 R CA 2.126 58.390 56.100 0.274 0.000 0.935 108 R CB -0.218 30.264 30.300 0.304 0.000 0.853 108 R HN 0.627 nan 8.270 nan 0.000 0.433 109 E N 0.661 121.002 120.200 0.234 0.000 2.072 109 E HA -0.275 4.076 4.350 0.001 0.000 0.218 109 E C 1.929 178.626 176.600 0.163 0.000 1.051 109 E CA 2.101 58.603 56.400 0.170 0.000 0.880 109 E CB -0.361 29.401 29.700 0.103 0.000 0.783 109 E HN 0.521 nan 8.360 nan 0.000 0.473 110 E N 0.265 120.553 120.200 0.146 0.000 2.150 110 E HA -0.139 4.212 4.350 0.001 0.000 0.193 110 E C 1.858 178.478 176.600 0.033 0.000 0.985 110 E CA 1.607 58.086 56.400 0.132 0.000 0.814 110 E CB -0.501 29.301 29.700 0.170 0.000 0.752 110 E HN 0.234 nan 8.360 nan 0.000 0.466 111 T N 0.687 115.265 114.554 0.040 0.000 2.777 111 T HA -0.034 4.316 4.350 0.001 0.000 0.266 111 T C 1.535 176.157 174.700 -0.130 0.000 1.040 111 T CA 1.190 63.251 62.100 -0.065 0.000 1.141 111 T CB -0.425 68.386 68.868 -0.095 0.000 0.868 111 T HN 0.131 nan 8.240 nan 0.000 0.444 112 F N 1.538 121.441 119.950 -0.078 0.000 2.113 112 F HA -0.012 4.516 4.527 0.001 0.000 0.297 112 F C 2.466 178.164 175.800 -0.170 0.000 1.103 112 F CA 1.123 59.070 58.000 -0.089 0.000 1.248 112 F CB -0.141 38.830 39.000 -0.049 0.000 0.999 112 F HN 0.012 nan 8.300 nan 0.000 0.475 113 K N -0.035 120.346 120.400 -0.031 0.000 2.057 113 K HA -0.169 4.151 4.320 0.001 0.000 0.207 113 K C 2.280 178.413 176.600 -0.779 0.000 1.049 113 K CA 1.182 57.287 56.287 -0.303 0.000 0.931 113 K CB -0.488 31.855 32.500 -0.262 0.000 0.714 113 K HN 0.240 nan 8.250 nan 0.000 0.440 114 A N 1.090 123.389 122.820 -0.870 0.000 1.877 114 A HA -0.235 4.085 4.320 0.001 0.000 0.216 114 A C 2.431 179.840 177.584 -0.291 0.000 1.186 114 A CA 1.719 53.276 52.037 -0.800 0.000 0.620 114 A CB -1.233 17.566 19.000 -0.334 0.000 0.822 114 A HN 0.537 nan 8.150 nan 0.000 0.443 115 C N -0.878 118.302 119.300 -0.199 0.000 2.413 115 C HA -0.105 4.355 4.460 0.001 0.000 0.276 115 C C 2.807 177.732 174.990 -0.109 0.000 1.236 115 C CA 1.805 60.753 59.018 -0.118 0.000 1.735 115 C CB -1.141 26.527 27.740 -0.121 0.000 2.031 115 C HN 0.654 nan 8.230 nan 0.000 0.474 116 R N -0.440 119.997 120.500 -0.104 0.000 2.081 116 R HA -0.149 4.192 4.340 0.001 0.000 0.235 116 R C 2.068 178.338 176.300 -0.050 0.000 1.131 116 R CA 2.269 58.312 56.100 -0.095 0.000 0.960 116 R CB -1.508 28.767 30.300 -0.042 0.000 0.856 116 R HN 0.744 nan 8.270 nan 0.000 0.436 117 Y N 0.139 120.348 120.300 -0.153 0.000 2.114 117 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 117 Y C 2.059 177.968 175.900 0.016 0.000 1.143 117 Y CA 2.120 60.205 58.100 -0.025 0.000 1.135 117 Y CB -0.758 37.737 38.460 0.058 0.000 0.980 117 Y HN 0.147 nan 8.280 nan 0.000 0.499 118 A N -0.548 122.328 122.820 0.092 0.000 1.908 118 A HA -0.180 4.141 4.320 0.001 0.000 0.218 118 A C 2.327 179.923 177.584 0.020 0.000 1.181 118 A CA 2.184 54.250 52.037 0.048 0.000 0.627 118 A CB -1.371 17.693 19.000 0.105 0.000 0.818 118 A HN 0.375 nan 8.150 nan 0.000 0.445 119 V N 0.503 120.400 119.914 -0.028 0.000 2.270 119 V HA -0.230 3.891 4.120 0.001 0.000 0.245 119 V C 2.242 178.340 176.094 0.007 0.000 1.043 119 V CA 2.269 64.573 62.300 0.007 0.000 1.014 119 V CB -0.821 30.776 31.823 -0.377 0.000 0.645 119 V HN 0.501 nan 8.190 nan 0.000 0.447 120 D N -0.244 120.092 120.400 -0.105 0.000 2.104 120 D HA -0.148 4.493 4.640 0.001 0.000 0.194 120 D C 2.267 178.486 176.300 -0.135 0.000 0.994 120 D CA 1.124 55.060 54.000 -0.107 0.000 0.830 120 D CB -0.229 40.510 40.800 -0.103 0.000 0.959 120 D HN 0.402 nan 8.370 nan 0.000 0.452 121 E N 0.170 120.223 120.200 -0.245 0.000 2.153 121 E HA -0.087 4.263 4.350 0.001 0.000 0.194 121 E C 2.118 178.627 176.600 -0.151 0.000 0.988 121 E CA 0.740 56.978 56.400 -0.269 0.000 0.811 121 E CB -0.395 28.997 29.700 -0.513 0.000 0.746 121 E HN 0.265 nan 8.360 nan 0.000 0.466 122 T N 1.435 115.941 114.554 -0.080 0.000 2.777 122 T HA -0.091 4.260 4.350 0.001 0.000 0.266 122 T C 1.791 176.397 174.700 -0.157 0.000 1.040 122 T CA 1.148 63.208 62.100 -0.066 0.000 1.141 122 T CB -0.015 68.908 68.868 0.091 0.000 0.868 122 T HN 0.162 nan 8.240 nan 0.000 0.444 123 K N 0.889 121.214 120.400 -0.125 0.000 2.211 123 K HA -0.002 4.319 4.320 0.001 0.000 0.203 123 K C 2.309 178.830 176.600 -0.132 0.000 1.050 123 K CA 0.919 57.120 56.287 -0.144 0.000 0.945 123 K CB 0.013 32.475 32.500 -0.063 0.000 0.732 123 K HN 0.264 nan 8.250 nan 0.000 0.451 124 K N 0.392 120.725 120.400 -0.113 0.000 2.137 124 K HA -0.009 4.312 4.320 0.001 0.000 0.202 124 K C 2.005 178.538 176.600 -0.111 0.000 1.052 124 K CA 0.906 57.135 56.287 -0.097 0.000 0.961 124 K CB 0.194 32.646 32.500 -0.080 0.000 0.741 124 K HN 0.036 nan 8.250 nan 0.000 0.452 125 R N 0.094 120.520 120.500 -0.123 0.000 2.250 125 R HA 0.136 4.476 4.340 0.001 0.000 0.194 125 R C 0.147 176.356 176.300 -0.151 0.000 0.927 125 R CA -0.064 55.967 56.100 -0.116 0.000 1.052 125 R CB 0.631 30.880 30.300 -0.085 0.000 1.055 125 R HN -0.133 nan 8.270 nan 0.000 0.537 126 V N 4.854 124.652 119.914 -0.193 0.000 2.455 126 V HA 0.121 4.242 4.120 0.001 0.000 0.273 126 V C -1.882 173.998 176.094 -0.356 0.000 1.045 126 V CA -1.381 60.779 62.300 -0.234 0.000 0.976 126 V CB 1.025 32.706 31.823 -0.236 0.000 0.993 126 V HN 0.106 nan 8.190 nan 0.000 0.475 127 P HA 0.236 nan 4.420 nan 0.000 0.235 127 P C -0.451 176.419 177.300 -0.718 0.000 1.765 127 P CA 0.275 63.020 63.100 -0.591 0.000 1.034 127 P CB -0.117 31.414 31.700 -0.283 0.000 1.984 128 I N 1.627 121.754 120.570 -0.737 0.000 2.355 128 I HA 0.281 4.451 4.170 0.001 0.000 0.288 128 I C -0.084 175.708 176.117 -0.542 0.000 0.999 128 I CA -0.907 60.063 61.300 -0.548 0.000 1.163 128 I CB 0.908 38.582 38.000 -0.543 0.000 1.316 128 I HN 0.061 nan 8.210 nan 0.000 0.454 129 W N 7.314 128.597 121.300 -0.028 0.000 2.322 129 W HA 0.400 5.060 4.660 0.001 0.000 0.307 129 W C 0.140 176.641 176.519 -0.030 0.000 1.220 129 W CA -0.677 56.655 57.345 -0.022 0.000 1.210 129 W CB 0.664 30.111 29.460 -0.022 0.000 1.223 129 W HN 0.321 nan 8.180 nan 0.000 0.511 130 K N 2.575 123.057 120.400 0.137 0.000 2.203 130 K HA 0.732 5.052 4.320 0.001 0.000 0.251 130 K C -1.037 175.513 176.600 -0.084 0.000 0.944 130 K CA -1.234 55.001 56.287 -0.087 0.000 0.829 130 K CB 2.444 34.861 32.500 -0.139 0.000 1.125 130 K HN 0.403 nan 8.250 nan 0.000 0.430 131 K N 2.264 122.546 120.400 -0.198 0.000 2.482 131 K HA 0.149 4.470 4.320 0.001 0.000 0.251 131 K C -1.243 175.213 176.600 -0.239 0.000 0.936 131 K CA -0.461 55.739 56.287 -0.145 0.000 0.791 131 K CB 1.958 34.406 32.500 -0.087 0.000 1.213 131 K HN 0.739 nan 8.250 nan 0.000 0.428 132 E N 4.085 124.130 120.200 -0.258 0.000 2.259 132 E HA 0.159 4.509 4.350 0.001 0.000 0.281 132 E C -0.251 176.044 176.600 -0.508 0.000 1.037 132 E CA -0.483 55.638 56.400 -0.466 0.000 0.854 132 E CB 0.925 30.220 29.700 -0.674 0.000 1.051 132 E HN 0.332 nan 8.360 nan 0.000 0.409 133 I N 4.683 124.990 120.570 -0.437 0.000 2.307 133 I HA 0.187 4.358 4.170 0.001 0.000 0.287 133 I C -0.158 175.777 176.117 -0.303 0.000 1.054 133 I CA -0.451 60.693 61.300 -0.260 0.000 1.218 133 I CB -0.691 37.221 38.000 -0.146 0.000 1.398 133 I HN 0.387 nan 8.210 nan 0.000 0.475 134 F N 4.998 124.913 119.950 -0.057 0.000 2.410 134 F HA 0.257 4.785 4.527 0.001 0.000 0.334 134 F C 1.339 177.121 175.800 -0.029 0.000 1.134 134 F CA -0.141 57.823 58.000 -0.060 0.000 1.227 134 F CB 0.628 39.585 39.000 -0.073 0.000 1.194 134 F HN 0.279 nan 8.300 nan 0.000 0.571 135 K N 1.432 121.941 120.400 0.181 0.000 2.168 135 K HA 0.140 4.461 4.320 0.001 0.000 0.258 135 K C -0.058 176.626 176.600 0.141 0.000 1.010 135 K CA -0.691 55.671 56.287 0.125 0.000 0.929 135 K CB 0.486 33.056 32.500 0.115 0.000 0.998 135 K HN 0.628 nan 8.250 nan 0.000 0.479 136 E N 0.052 120.315 120.200 0.105 0.000 2.413 136 E HA 0.095 4.446 4.350 0.001 0.000 0.263 136 E C 0.441 177.109 176.600 0.113 0.000 1.015 136 E CA 0.111 56.566 56.400 0.092 0.000 0.916 136 E CB 0.198 29.937 29.700 0.066 0.000 0.947 136 E HN 0.791 nan 8.360 nan 0.000 0.440 137 G N 2.473 111.335 108.800 0.103 0.000 2.134 137 G HA2 -0.326 3.634 3.960 0.001 0.000 0.209 137 G HA3 -0.326 3.634 3.960 0.001 0.000 0.209 137 G C 0.689 175.707 174.900 0.197 0.000 0.993 137 G CA 0.297 45.470 45.100 0.122 0.000 0.669 137 G HN 0.612 nan 8.290 nan 0.000 0.519 138 K N 0.485 120.972 120.400 0.146 0.000 2.097 138 K HA -0.013 4.308 4.320 0.001 0.000 0.206 138 K C 2.530 179.211 176.600 0.135 0.000 1.049 138 K CA 1.773 58.123 56.287 0.105 0.000 0.933 138 K CB -0.654 31.762 32.500 -0.140 0.000 0.717 138 K HN 0.483 nan 8.250 nan 0.000 0.442 139 G N 0.617 109.460 108.800 0.072 0.000 2.586 139 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 139 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 139 G C 0.863 175.807 174.900 0.074 0.000 1.128 139 G CA 0.304 45.434 45.100 0.050 0.000 0.774 139 G HN 0.456 nan 8.290 nan 0.000 0.543 140 E N -0.825 119.442 120.200 0.112 0.000 2.371 140 E HA -0.020 4.330 4.350 0.001 0.000 0.194 140 E C 1.768 178.348 176.600 -0.034 0.000 1.012 140 E CA -0.044 56.365 56.400 0.015 0.000 0.860 140 E CB 0.006 29.676 29.700 -0.051 0.000 0.811 140 E HN 0.668 nan 8.360 nan 0.000 0.502 141 W N 0.752 122.029 121.300 -0.037 0.000 2.453 141 W HA -0.019 4.641 4.660 0.001 0.000 0.289 141 W C 0.660 177.159 176.519 -0.033 0.000 1.215 141 W CA 0.450 57.775 57.345 -0.033 0.000 1.297 141 W CB 0.299 29.735 29.460 -0.042 0.000 1.113 141 W HN -0.270 nan 8.180 nan 0.000 0.551 142 V N 2.215 122.229 119.914 0.167 0.000 2.349 142 V HA 0.296 4.416 4.120 0.001 0.000 0.284 142 V C -0.985 175.133 176.094 0.040 0.000 1.014 142 V CA -0.857 61.493 62.300 0.083 0.000 0.826 142 V CB 1.238 33.097 31.823 0.061 0.000 1.009 142 V HN -0.239 nan 8.190 nan 0.000 0.431 143 L N 5.060 126.295 121.223 0.020 0.000 2.313 143 L HA 0.975 5.315 4.340 0.001 0.000 0.283 143 L C 0.389 177.260 176.870 0.002 0.000 1.013 143 L CA 0.563 55.406 54.840 0.005 0.000 0.816 143 L CB 1.446 43.500 42.059 -0.009 0.000 1.236 143 L HN 0.639 nan 8.230 nan 0.000 0.419 144 G N 3.478 112.278 108.800 0.000 0.000 3.262 144 G HA2 0.655 4.616 3.960 0.001 0.000 0.229 144 G HA3 0.655 4.616 3.960 0.001 0.000 0.229 144 G C -1.055 173.843 174.900 -0.003 0.000 1.280 144 G CA -0.421 44.678 45.100 -0.001 0.000 0.951 144 G HN 0.544 nan 8.290 nan 0.000 0.589 145 E N 0.000 120.198 120.200 -0.003 0.000 2.725 145 E HA 0.000 4.350 4.350 0.001 0.000 0.291 145 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 145 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440