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 1dst_1_A DATA FIRST_RESID 16 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NXGAHLcGGV LVAEQWVLSA AHcLEDGKVQ DATA SEQUENCE VLLGAHSLSQ PEPSKRLYDV LRAVPHPDYQ PDTIDHDLLL LQLSEKATLG DATA SEQUENCE XXPAVRPLWQ RVDDVAPGTL cDVAGWGIVN HAXGRRPDSL QHVLLPVLDR DATA SEQUENCE ATcNTHHDGA ITERLMcAES NRRDScKGDS GGPLVcGXXX XGVLEGVVSW DATA SEQUENCE GSRVcGNKKP GIYTRVASYA AWIDSVLA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.318 61.300 0.029 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 17 L N 6.216 127.460 121.223 0.035 0.000 2.331 17 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 17 L C 1.236 178.114 176.870 0.014 0.000 1.106 17 L CA 1.351 56.209 54.840 0.031 0.000 0.824 17 L CB 1.255 43.342 42.059 0.046 0.000 1.142 17 L HN 0.922 nan 8.230 nan 0.000 0.443 18 G N 2.713 111.515 108.800 0.003 0.000 2.153 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 18 G C 0.427 175.301 174.900 -0.044 0.000 0.994 18 G CA 0.334 45.426 45.100 -0.013 0.000 0.698 18 G HN 1.185 nan 8.290 nan 0.000 0.521 19 G N -0.495 108.267 108.800 -0.063 0.000 2.641 19 G HA2 0.839 4.799 3.960 -0.000 0.000 0.239 19 G HA3 0.839 4.799 3.960 -0.000 0.000 0.239 19 G C 0.200 175.019 174.900 -0.134 0.000 1.402 19 G CA -0.098 44.923 45.100 -0.132 0.000 1.046 19 G HN 1.086 nan 8.290 nan 0.000 0.565 20 R N -1.073 119.309 120.500 -0.196 0.000 2.831 20 R HA 0.499 4.839 4.340 -0.000 0.000 0.266 20 R C -1.090 175.180 176.300 -0.050 0.000 1.051 20 R CA -0.798 55.234 56.100 -0.114 0.000 0.943 20 R CB 1.331 31.561 30.300 -0.117 0.000 1.228 20 R HN 0.483 nan 8.270 nan 0.000 0.467 21 E N 0.811 121.021 120.200 0.018 0.000 2.376 21 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 21 E C -0.407 176.296 176.600 0.172 0.000 1.009 21 E CA -0.155 56.291 56.400 0.076 0.000 0.902 21 E CB 0.990 30.742 29.700 0.085 0.000 0.972 21 E HN 0.565 nan 8.360 nan 0.000 0.439 22 A N 4.368 127.312 122.820 0.206 0.000 2.346 22 A HA 0.143 4.462 4.320 -0.000 0.000 0.252 22 A C -0.385 177.219 177.584 0.032 0.000 1.089 22 A CA -0.441 51.680 52.037 0.140 0.000 0.797 22 A CB 0.364 19.353 19.000 -0.018 0.000 1.047 22 A HN 0.697 nan 8.150 nan 0.000 0.494 23 E N 0.791 120.928 120.200 -0.106 0.000 2.289 23 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 23 E C 0.283 176.671 176.600 -0.353 0.000 1.032 23 E CA 0.433 56.718 56.400 -0.193 0.000 0.854 23 E CB 0.826 30.449 29.700 -0.128 0.000 1.046 23 E HN 0.763 nan 8.360 nan 0.000 0.409 24 A N 3.700 126.141 122.820 -0.632 0.000 2.563 24 A HA -0.045 4.275 4.320 -0.000 0.000 0.256 24 A C -0.292 177.035 177.584 -0.429 0.000 1.056 24 A CA 0.472 51.999 52.037 -0.850 0.000 0.775 24 A CB -0.928 17.645 19.000 -0.712 0.000 0.973 24 A HN 0.933 nan 8.150 nan 0.000 0.516 25 H N -0.237 118.778 119.070 -0.092 0.000 2.958 25 H HA -0.271 4.284 4.556 -0.000 0.000 0.274 25 H C 1.285 176.562 175.328 -0.085 0.000 1.184 25 H CA 1.019 57.036 56.048 -0.050 0.000 1.143 25 H CB -1.689 28.060 29.762 -0.022 0.000 1.297 25 H HN 0.949 nan 8.280 nan 0.000 0.356 26 A N 0.605 123.380 122.820 -0.075 0.000 2.123 26 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 26 A C 1.392 178.906 177.584 -0.117 0.000 1.152 26 A CA 0.570 52.560 52.037 -0.078 0.000 0.728 26 A CB 0.247 19.184 19.000 -0.105 0.000 0.814 26 A HN 0.378 nan 8.150 nan 0.000 0.464 27 R N 0.217 120.580 120.500 -0.229 0.000 2.587 27 R HA 0.206 4.546 4.340 -0.000 0.000 0.283 27 R C -2.095 173.849 176.300 -0.593 0.000 1.472 27 R CA -1.571 54.206 56.100 -0.537 0.000 1.578 27 R CB 0.877 30.782 30.300 -0.660 0.000 1.130 27 R HN 0.234 nan 8.270 nan 0.000 0.602 28 P HA -0.196 nan 4.420 nan 0.000 0.226 28 P C 0.367 177.631 177.300 -0.061 0.000 1.146 28 P CA 1.150 64.194 63.100 -0.093 0.000 0.773 28 P CB 0.115 31.828 31.700 0.023 0.000 0.772 29 Y N -2.886 117.463 120.300 0.082 0.000 2.546 29 Y HA 0.399 4.948 4.550 -0.000 0.000 0.287 29 Y C 1.214 177.176 175.900 0.104 0.000 1.158 29 Y CA -1.029 57.123 58.100 0.085 0.000 1.307 29 Y CB -1.225 37.281 38.460 0.077 0.000 1.036 29 Y HN -0.234 nan 8.280 nan 0.000 0.532 30 M N 2.318 121.828 119.600 -0.149 0.000 2.217 30 M HA 0.479 4.959 4.480 -0.000 0.000 0.352 30 M C -0.345 176.093 176.300 0.231 0.000 1.376 30 M CA -0.577 54.755 55.300 0.053 0.000 1.107 30 M CB 0.100 32.627 32.600 -0.122 0.000 1.723 30 M HN 0.347 nan 8.290 nan 0.000 0.461 31 A N 3.410 126.407 122.820 0.295 0.000 2.380 31 A HA 0.784 5.104 4.320 -0.000 0.000 0.315 31 A C -0.921 176.870 177.584 0.345 0.000 1.101 31 A CA -0.726 51.471 52.037 0.267 0.000 0.771 31 A CB 1.546 20.644 19.000 0.164 0.000 1.287 31 A HN 0.691 nan 8.150 nan 0.000 0.436 32 S N 0.980 116.787 115.700 0.179 0.000 2.530 32 S HA 0.521 4.991 4.470 -0.000 0.000 0.322 32 S C -0.860 173.760 174.600 0.034 0.000 1.085 32 S CA -0.422 57.848 58.200 0.117 0.000 1.096 32 S CB 0.533 63.580 63.200 -0.255 0.000 0.988 32 S HN 0.765 nan 8.310 nan 0.000 0.466 33 V N 6.940 126.845 119.914 -0.015 0.000 2.385 33 V HA 0.357 4.477 4.120 -0.000 0.000 0.269 33 V C 0.084 176.087 176.094 -0.153 0.000 1.043 33 V CA -0.327 61.925 62.300 -0.082 0.000 0.906 33 V CB 0.960 32.720 31.823 -0.105 0.000 0.995 33 V HN 0.831 nan 8.190 nan 0.000 0.467 34 Q N 4.189 123.927 119.800 -0.103 0.000 2.306 34 Q HA 0.616 4.956 4.340 -0.000 0.000 0.265 34 Q C -1.113 174.836 176.000 -0.085 0.000 1.022 34 Q CA -1.031 54.710 55.803 -0.104 0.000 0.853 34 Q CB 2.951 31.643 28.738 -0.077 0.000 1.327 34 Q HN 0.515 nan 8.270 nan 0.000 0.449 35 L N 3.731 124.904 121.223 -0.082 0.000 2.324 35 L HA 0.372 4.712 4.340 -0.000 0.000 0.274 35 L C -0.727 176.116 176.870 -0.046 0.000 1.012 35 L CA 0.167 54.970 54.840 -0.061 0.000 0.859 35 L CB 0.006 42.027 42.059 -0.063 0.000 1.224 35 L HN 0.622 nan 8.230 nan 0.000 0.429 39 A N 0.644 123.440 122.820 -0.040 0.000 2.310 39 A HA 0.645 4.965 4.320 -0.000 0.000 0.299 39 A C -0.163 177.405 177.584 -0.026 0.000 1.147 39 A CA -0.415 51.607 52.037 -0.026 0.000 0.818 39 A CB 0.267 19.257 19.000 -0.016 0.000 1.096 39 A HN 0.675 nan 8.150 nan 0.000 0.495 40 H N 1.691 120.695 119.070 -0.111 0.000 2.929 40 H HA 0.257 4.813 4.556 -0.000 0.000 0.317 40 H C 0.405 175.698 175.328 -0.060 0.000 1.031 40 H CA 0.218 56.193 56.048 -0.122 0.000 1.466 40 H CB 0.609 30.271 29.762 -0.167 0.000 1.482 40 H HN 0.526 nan 8.280 nan 0.000 0.561 41 L N 3.993 124.890 121.223 -0.543 0.000 2.433 41 L HA 0.344 4.684 4.340 -0.000 0.000 0.200 41 L C -0.247 176.315 176.870 -0.513 0.000 1.059 41 L CA 0.804 55.411 54.840 -0.388 0.000 0.835 41 L CB 0.474 42.392 42.059 -0.234 0.000 1.076 41 L HN 0.689 nan 8.230 nan 0.000 0.481 42 c N -1.281 116.945 118.600 -0.624 0.000 3.288 42 c HA 0.744 5.314 4.570 -0.000 0.000 0.318 42 c C 0.513 174.516 174.090 -0.145 0.000 1.356 42 c CA -0.847 55.274 56.329 -0.346 0.000 1.359 42 c CB 0.955 43.312 42.510 -0.256 0.000 1.688 42 c HN 0.531 nan 8.230 nan 0.000 0.467 43 G N -0.020 108.842 108.800 0.103 0.000 2.580 43 G HA2 0.664 4.623 3.960 -0.000 0.000 0.278 43 G HA3 0.664 4.623 3.960 -0.000 0.000 0.278 43 G C -0.165 174.811 174.900 0.125 0.000 1.212 43 G CA 0.382 45.638 45.100 0.260 0.000 0.939 43 G HN 1.382 nan 8.290 nan 0.000 0.513 44 G N -2.488 106.414 108.800 0.170 0.000 2.623 44 G HA2 0.557 4.517 3.960 -0.000 0.000 0.290 44 G HA3 0.557 4.517 3.960 -0.000 0.000 0.290 44 G C -1.916 173.085 174.900 0.168 0.000 1.437 44 G CA -0.401 44.769 45.100 0.118 0.000 0.798 44 G HN 1.046 nan 8.290 nan 0.000 0.488 45 V N 0.737 120.735 119.914 0.140 0.000 2.525 45 V HA 0.440 4.560 4.120 -0.000 0.000 0.299 45 V C -0.396 175.789 176.094 0.151 0.000 1.034 45 V CA -0.747 61.664 62.300 0.185 0.000 0.863 45 V CB 1.549 33.454 31.823 0.136 0.000 0.999 45 V HN 0.767 nan 8.190 nan 0.000 0.423 46 L N 6.350 127.686 121.223 0.188 0.000 2.456 46 L HA 0.265 4.605 4.340 -0.000 0.000 0.277 46 L C 0.960 177.930 176.870 0.166 0.000 1.124 46 L CA 0.645 55.574 54.840 0.149 0.000 0.880 46 L CB 1.234 43.376 42.059 0.139 0.000 1.192 46 L HN 0.666 nan 8.230 nan 0.000 0.463 47 V N 2.209 122.217 119.914 0.156 0.000 3.643 47 V HA 0.765 4.885 4.120 -0.000 0.000 0.280 47 V C 0.606 176.833 176.094 0.223 0.000 1.351 47 V CA 0.532 62.950 62.300 0.196 0.000 1.073 47 V CB -0.815 31.061 31.823 0.088 0.000 0.863 47 V HN 0.843 nan 8.190 nan 0.000 0.436 48 A N -0.640 122.300 122.820 0.201 0.000 2.540 48 A HA 0.547 4.867 4.320 -0.000 0.000 0.291 48 A C 0.535 178.211 177.584 0.153 0.000 1.083 48 A CA 0.170 52.326 52.037 0.198 0.000 0.650 48 A CB 0.713 19.869 19.000 0.259 0.000 1.292 48 A HN -0.014 nan 8.150 nan 0.000 0.435 49 E N -0.693 119.579 120.200 0.120 0.000 2.130 49 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 49 E C 1.109 177.689 176.600 -0.033 0.000 0.998 49 E CA 1.843 58.268 56.400 0.041 0.000 0.806 49 E CB 0.174 29.901 29.700 0.044 0.000 0.738 49 E HN 0.530 nan 8.360 nan 0.000 0.459 50 Q N -1.374 118.427 119.800 0.002 0.000 2.135 50 Q HA 0.088 4.428 4.340 -0.000 0.000 0.222 50 Q C -1.441 174.238 176.000 -0.535 0.000 0.808 50 Q CA -0.349 55.296 55.803 -0.263 0.000 1.049 50 Q CB 0.639 29.194 28.738 -0.304 0.000 1.168 50 Q HN 0.057 nan 8.270 nan 0.000 0.483 51 W N -0.167 121.087 121.300 -0.076 0.000 2.839 51 W HA 0.535 5.194 4.660 -0.000 0.000 0.334 51 W C -0.959 175.520 176.519 -0.067 0.000 1.064 51 W CA -0.649 56.649 57.345 -0.078 0.000 1.236 51 W CB 1.577 30.987 29.460 -0.084 0.000 1.405 51 W HN -0.318 nan 8.180 nan 0.000 0.478 52 V N 4.841 124.837 119.914 0.136 0.000 2.409 52 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 52 V C -0.718 175.424 176.094 0.080 0.000 1.020 52 V CA -0.989 61.359 62.300 0.080 0.000 0.848 52 V CB 1.385 33.220 31.823 0.020 0.000 0.990 52 V HN 0.394 nan 8.190 nan 0.000 0.430 53 L N 5.210 126.463 121.223 0.049 0.000 2.312 53 L HA 0.807 5.147 4.340 -0.000 0.000 0.281 53 L C 0.128 177.000 176.870 0.003 0.000 1.070 53 L CA 1.230 56.072 54.840 0.003 0.000 0.805 53 L CB 1.575 43.598 42.059 -0.061 0.000 1.174 53 L HN 0.780 nan 8.230 nan 0.000 0.434 54 S N 3.020 118.705 115.700 -0.025 0.000 2.929 54 S HA 0.896 5.366 4.470 -0.000 0.000 0.311 54 S C -1.435 173.085 174.600 -0.132 0.000 1.213 54 S CA -0.149 58.011 58.200 -0.066 0.000 0.908 54 S CB 0.781 63.934 63.200 -0.078 0.000 1.287 54 S HN 0.990 nan 8.310 nan 0.000 0.594 55 A N 0.604 123.282 122.820 -0.237 0.000 2.305 55 A HA 0.795 5.115 4.320 -0.000 0.000 0.322 55 A C 1.104 178.413 177.584 -0.458 0.000 1.187 55 A CA 0.102 51.926 52.037 -0.355 0.000 0.825 55 A CB 0.717 19.450 19.000 -0.445 0.000 1.164 55 A HN 1.405 nan 8.150 nan 0.000 0.498 56 A N 1.480 124.001 122.820 -0.499 0.000 1.908 56 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 56 A C 1.851 179.143 177.584 -0.487 0.000 1.181 56 A CA 1.984 53.685 52.037 -0.560 0.000 0.627 56 A CB -1.193 17.222 19.000 -0.975 0.000 0.818 56 A HN 1.155 nan 8.150 nan 0.000 0.445 57 H N -1.176 117.575 119.070 -0.532 0.000 2.489 57 H HA -0.152 4.404 4.556 -0.000 0.000 0.295 57 H C 1.929 177.090 175.328 -0.277 0.000 1.082 57 H CA 1.512 57.395 56.048 -0.275 0.000 1.295 57 H CB -0.974 28.469 29.762 -0.532 0.000 1.380 57 H HN 0.444 nan 8.280 nan 0.000 0.548 58 c N 1.173 119.344 118.600 -0.714 0.000 2.422 58 c HA -0.063 4.507 4.570 -0.000 0.000 0.279 58 c C 3.125 177.091 174.090 -0.206 0.000 1.305 58 c CA 0.487 56.536 56.329 -0.467 0.000 1.757 58 c CB -1.109 41.129 42.510 -0.453 0.000 1.962 58 c HN 0.534 nan 8.230 nan 0.000 0.499 59 L N 0.183 121.315 121.223 -0.150 0.000 2.201 59 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 59 L C 1.172 178.048 176.870 0.009 0.000 1.105 59 L CA 0.976 55.784 54.840 -0.054 0.000 0.775 59 L CB -0.522 41.523 42.059 -0.023 0.000 0.913 59 L HN 0.428 nan 8.230 nan 0.000 0.440 60 E N 1.430 121.663 120.200 0.055 0.000 1.909 60 E HA -0.090 4.260 4.350 -0.000 0.000 0.253 60 E C 0.115 176.764 176.600 0.082 0.000 1.268 60 E CA -0.206 56.262 56.400 0.112 0.000 0.999 60 E CB 0.011 29.836 29.700 0.209 0.000 1.072 60 E HN 0.325 nan 8.360 nan 0.000 0.428 61 D N 2.289 122.693 120.400 0.006 0.000 2.352 61 D HA -0.017 4.622 4.640 -0.000 0.000 0.232 61 D C 0.889 177.188 176.300 -0.003 0.000 1.055 61 D CA 0.105 54.107 54.000 0.003 0.000 0.891 61 D CB 0.389 41.192 40.800 0.004 0.000 0.897 61 D HN 0.347 nan 8.370 nan 0.000 0.529 62 G N 0.603 109.399 108.800 -0.007 0.000 2.531 62 G HA2 0.257 4.217 3.960 -0.000 0.000 0.313 62 G HA3 0.257 4.217 3.960 -0.000 0.000 0.313 62 G C -0.449 174.441 174.900 -0.017 0.000 1.238 62 G CA -0.631 44.461 45.100 -0.013 0.000 0.994 62 G HN -0.094 nan 8.290 nan 0.000 0.493 63 K N 0.333 120.720 120.400 -0.021 0.000 2.253 63 K HA 0.430 4.750 4.320 -0.000 0.000 0.277 63 K C -0.798 175.783 176.600 -0.032 0.000 1.053 63 K CA -0.374 55.898 56.287 -0.024 0.000 0.892 63 K CB 1.001 33.487 32.500 -0.024 0.000 1.102 63 K HN 0.132 nan 8.250 nan 0.000 0.469 64 V N 5.166 125.060 119.914 -0.033 0.000 2.465 64 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 64 V C -0.217 175.855 176.094 -0.036 0.000 1.045 64 V CA -0.362 61.913 62.300 -0.042 0.000 0.938 64 V CB 1.395 33.190 31.823 -0.047 0.000 0.986 64 V HN 0.843 nan 8.190 nan 0.000 0.467 65 Q N 2.546 122.325 119.800 -0.036 0.000 2.501 65 Q HA 0.761 5.100 4.340 -0.000 0.000 0.288 65 Q C -1.430 174.563 176.000 -0.011 0.000 1.051 65 Q CA -0.844 54.949 55.803 -0.017 0.000 0.788 65 Q CB 3.061 31.788 28.738 -0.018 0.000 1.469 65 Q HN 0.598 nan 8.270 nan 0.000 0.416 66 V N 0.712 120.643 119.914 0.028 0.000 2.531 66 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 66 V C -1.709 174.440 176.094 0.093 0.000 1.034 66 V CA -0.802 61.520 62.300 0.036 0.000 0.865 66 V CB 1.519 33.354 31.823 0.019 0.000 0.995 66 V HN 0.674 nan 8.190 nan 0.000 0.424 67 L N 7.162 128.412 121.223 0.045 0.000 2.264 67 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 67 L C -0.716 176.210 176.870 0.093 0.000 1.044 67 L CA 0.216 55.084 54.840 0.047 0.000 0.807 67 L CB 0.861 42.882 42.059 -0.064 0.000 1.192 67 L HN 0.769 nan 8.230 nan 0.000 0.425 68 L N 4.269 125.589 121.223 0.162 0.000 2.303 68 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 68 L C 1.165 178.137 176.870 0.169 0.000 1.011 68 L CA -0.593 54.349 54.840 0.171 0.000 0.818 68 L CB 1.644 43.806 42.059 0.172 0.000 1.326 68 L HN 0.772 nan 8.230 nan 0.000 0.435 69 G N 0.841 109.748 108.800 0.178 0.000 2.168 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 69 G C 0.122 175.205 174.900 0.305 0.000 0.997 69 G CA 0.349 45.560 45.100 0.184 0.000 0.708 69 G HN 0.906 nan 8.290 nan 0.000 0.520 70 A N -1.100 121.913 122.820 0.322 0.000 2.306 70 A HA 0.841 5.161 4.320 -0.000 0.000 0.330 70 A C 0.639 178.471 177.584 0.413 0.000 1.146 70 A CA 0.473 52.717 52.037 0.344 0.000 0.827 70 A CB 1.002 20.090 19.000 0.147 0.000 1.178 70 A HN 0.574 nan 8.150 nan 0.000 0.490 71 H N 0.790 119.977 119.070 0.195 0.000 2.162 71 H HA 0.234 4.790 4.556 -0.000 0.000 0.228 71 H C 0.614 176.118 175.328 0.292 0.000 0.941 71 H CA 0.859 56.959 56.048 0.086 0.000 1.213 71 H CB 0.439 30.047 29.762 -0.256 0.000 1.318 71 H HN 0.634 nan 8.280 nan 0.000 0.496 72 S N 0.931 116.680 115.700 0.082 0.000 2.513 72 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 72 S C 1.326 175.920 174.600 -0.010 0.000 1.254 72 S CA -0.586 57.632 58.200 0.030 0.000 1.053 72 S CB 0.757 63.994 63.200 0.061 0.000 0.958 72 S HN 0.400 nan 8.310 nan 0.000 0.491 73 L N 4.147 125.300 121.223 -0.115 0.000 2.291 73 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 73 L C 2.343 179.135 176.870 -0.130 0.000 1.120 73 L CA 1.133 55.821 54.840 -0.253 0.000 0.799 73 L CB -0.315 41.506 42.059 -0.395 0.000 0.925 73 L HN 0.853 nan 8.230 nan 0.000 0.446 74 S N -2.706 112.954 115.700 -0.067 0.000 2.527 74 S HA 0.086 4.556 4.470 -0.000 0.000 0.227 74 S C 0.862 175.454 174.600 -0.014 0.000 1.059 74 S CA -0.505 57.670 58.200 -0.041 0.000 0.919 74 S CB 0.072 63.253 63.200 -0.031 0.000 0.805 74 S HN 0.280 nan 8.310 nan 0.000 0.500 75 Q N 3.129 122.933 119.800 0.007 0.000 2.340 75 Q HA 0.358 4.698 4.340 -0.000 0.000 0.249 75 Q C -2.546 173.473 176.000 0.033 0.000 0.957 75 Q CA -2.127 53.691 55.803 0.025 0.000 0.882 75 Q CB 0.421 29.188 28.738 0.048 0.000 1.235 75 Q HN 0.325 nan 8.270 nan 0.000 0.439 76 P HA 0.058 nan 4.420 nan 0.000 0.276 76 P C -1.133 176.197 177.300 0.051 0.000 1.230 76 P CA 0.118 63.234 63.100 0.027 0.000 0.776 76 P CB 0.887 32.595 31.700 0.014 0.000 0.888 77 E N 3.384 123.619 120.200 0.058 0.000 2.314 77 E HA 0.233 4.583 4.350 -0.000 0.000 0.272 77 E C -1.659 174.958 176.600 0.028 0.000 0.884 77 E CA -1.878 54.571 56.400 0.081 0.000 0.753 77 E CB 1.824 31.634 29.700 0.183 0.000 1.213 77 E HN 0.283 nan 8.360 nan 0.000 0.432 78 P HA -0.205 nan 4.420 nan 0.000 0.218 78 P C 0.887 178.151 177.300 -0.059 0.000 1.146 78 P CA 1.342 64.421 63.100 -0.036 0.000 0.813 78 P CB 0.238 31.910 31.700 -0.047 0.000 0.778 79 S N -2.520 113.119 115.700 -0.101 0.000 2.524 79 S HA 0.148 4.618 4.470 -0.000 0.000 0.215 79 S C 0.764 175.362 174.600 -0.003 0.000 0.986 79 S CA -0.439 57.707 58.200 -0.090 0.000 0.911 79 S CB -0.293 62.777 63.200 -0.217 0.000 0.805 79 S HN 0.070 nan 8.310 nan 0.000 0.501 80 K N 2.171 122.587 120.400 0.025 0.000 2.412 80 K HA 0.297 4.617 4.320 -0.000 0.000 0.281 80 K C -0.257 176.349 176.600 0.011 0.000 1.027 80 K CA 0.183 56.499 56.287 0.048 0.000 0.989 80 K CB 0.345 32.871 32.500 0.043 0.000 0.935 80 K HN 0.117 nan 8.250 nan 0.000 0.475 81 R N 2.571 123.087 120.500 0.027 0.000 2.522 81 R HA 0.288 4.628 4.340 -0.000 0.000 0.283 81 R C -1.418 174.829 176.300 -0.088 0.000 1.074 81 R CA -1.010 55.043 56.100 -0.078 0.000 0.925 81 R CB 1.190 31.470 30.300 -0.034 0.000 1.205 81 R HN 0.407 nan 8.270 nan 0.000 0.436 82 L N 3.099 124.183 121.223 -0.232 0.000 2.307 82 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 82 L C -1.331 175.350 176.870 -0.316 0.000 1.051 82 L CA -0.229 54.524 54.840 -0.145 0.000 0.804 82 L CB 0.684 42.675 42.059 -0.113 0.000 1.197 82 L HN 0.448 nan 8.230 nan 0.000 0.431 83 Y N 2.238 122.511 120.300 -0.045 0.000 2.536 83 Y HA 0.477 5.026 4.550 -0.000 0.000 0.347 83 Y C -0.165 175.698 175.900 -0.061 0.000 1.000 83 Y CA -0.931 57.137 58.100 -0.053 0.000 1.051 83 Y CB 1.568 39.993 38.460 -0.059 0.000 1.259 83 Y HN 0.530 nan 8.280 nan 0.000 0.468 84 D N 0.821 121.276 120.400 0.091 0.000 2.294 84 D HA 0.369 5.009 4.640 -0.000 0.000 0.250 84 D C -0.906 175.395 176.300 0.002 0.000 1.058 84 D CA -0.182 53.831 54.000 0.021 0.000 0.950 84 D CB 2.280 43.077 40.800 -0.006 0.000 1.158 84 D HN 0.154 nan 8.370 nan 0.000 0.453 85 V N 2.831 122.726 119.914 -0.032 0.000 2.370 85 V HA 0.037 4.157 4.120 -0.000 0.000 0.279 85 V C 1.249 177.296 176.094 -0.079 0.000 1.029 85 V CA -0.351 61.905 62.300 -0.072 0.000 0.870 85 V CB 1.472 33.256 31.823 -0.066 0.000 0.984 85 V HN 0.428 nan 8.190 nan 0.000 0.451 86 L N 5.210 126.361 121.223 -0.120 0.000 2.072 86 L HA 0.187 4.527 4.340 -0.000 0.000 0.205 86 L C 1.072 177.890 176.870 -0.086 0.000 1.079 86 L CA 1.736 56.512 54.840 -0.106 0.000 0.752 86 L CB 0.008 41.977 42.059 -0.150 0.000 0.906 86 L HN 0.605 nan 8.230 nan 0.000 0.436 87 R N -1.365 119.067 120.500 -0.114 0.000 2.584 87 R HA 0.643 4.983 4.340 -0.000 0.000 0.276 87 R C -1.328 174.956 176.300 -0.026 0.000 1.046 87 R CA -0.278 55.793 56.100 -0.048 0.000 0.906 87 R CB 1.631 31.922 30.300 -0.016 0.000 1.215 87 R HN 0.025 nan 8.270 nan 0.000 0.449 88 A N 2.324 125.158 122.820 0.024 0.000 2.287 88 A HA 0.567 4.887 4.320 -0.000 0.000 0.317 88 A C -0.604 177.044 177.584 0.106 0.000 1.220 88 A CA -0.605 51.462 52.037 0.050 0.000 0.835 88 A CB 1.134 20.149 19.000 0.025 0.000 1.180 88 A HN 0.379 nan 8.150 nan 0.000 0.500 89 V N 5.745 125.758 119.914 0.165 0.000 2.250 89 V HA 0.314 4.434 4.120 -0.000 0.000 0.268 89 V C -2.214 174.063 176.094 0.305 0.000 1.043 89 V CA -1.367 61.063 62.300 0.216 0.000 0.814 89 V CB 0.858 32.809 31.823 0.213 0.000 1.072 89 V HN 0.830 nan 8.190 nan 0.000 0.451 90 P HA 0.104 nan 4.420 nan 0.000 0.274 90 P C -0.111 177.303 177.300 0.190 0.000 1.237 90 P CA -0.276 62.933 63.100 0.180 0.000 0.793 90 P CB 0.743 32.510 31.700 0.111 0.000 0.977 91 H N 3.487 122.436 119.070 -0.202 0.000 3.034 91 H HA -0.008 4.548 4.556 -0.000 0.000 0.324 91 H C -1.140 174.034 175.328 -0.256 0.000 1.015 91 H CA -0.589 55.030 56.048 -0.715 0.000 1.429 91 H CB 0.504 29.726 29.762 -0.900 0.000 1.429 91 H HN 0.232 nan 8.280 nan 0.000 0.585 92 P HA -0.139 nan 4.420 nan 0.000 0.217 92 P C 0.388 177.636 177.300 -0.087 0.000 1.148 92 P CA 1.252 64.223 63.100 -0.215 0.000 0.828 92 P CB 0.352 31.893 31.700 -0.265 0.000 0.783 93 D N -2.683 117.694 120.400 -0.039 0.000 2.342 93 D HA 0.007 4.647 4.640 -0.000 0.000 0.221 93 D C 0.219 176.631 176.300 0.187 0.000 1.101 93 D CA -0.268 53.734 54.000 0.003 0.000 0.837 93 D CB -0.524 40.119 40.800 -0.263 0.000 0.938 93 D HN 0.201 nan 8.370 nan 0.000 0.508 94 Y N 2.358 122.727 120.300 0.114 0.000 2.402 94 Y HA 0.145 4.695 4.550 0.000 0.000 0.333 94 Y C -0.027 175.939 175.900 0.110 0.000 1.076 94 Y CA -0.017 58.169 58.100 0.144 0.000 1.299 94 Y CB 0.494 39.011 38.460 0.096 0.000 1.197 94 Y HN -0.232 nan 8.280 nan 0.000 0.517 95 Q N 8.791 128.270 119.800 -0.536 0.000 2.357 95 Q HA 0.324 4.663 4.340 -0.000 0.000 0.266 95 Q C -2.570 173.034 176.000 -0.660 0.000 1.021 95 Q CA -2.335 53.206 55.803 -0.437 0.000 0.784 95 Q CB 1.561 30.194 28.738 -0.175 0.000 1.243 95 Q HN 0.547 nan 8.270 nan 0.000 0.465 96 P HA -0.107 nan 4.420 nan 0.000 0.264 96 P C -0.053 177.175 177.300 -0.120 0.000 1.183 96 P CA 0.428 63.388 63.100 -0.234 0.000 0.763 96 P CB 0.451 32.132 31.700 -0.031 0.000 0.807 97 D N 0.700 121.090 120.400 -0.017 0.000 2.848 97 D HA -0.110 4.530 4.640 -0.000 0.000 0.245 97 D C -1.007 175.237 176.300 -0.094 0.000 1.122 97 D CA 1.146 55.109 54.000 -0.061 0.000 0.769 97 D CB -1.073 39.680 40.800 -0.079 0.000 1.025 97 D HN 0.378 nan 8.370 nan 0.000 0.423 98 T N -0.025 114.495 114.554 -0.057 0.000 2.830 98 T HA 0.385 4.735 4.350 -0.000 0.000 0.322 98 T C 1.323 176.085 174.700 0.102 0.000 1.501 98 T CA -0.293 61.785 62.100 -0.037 0.000 1.036 98 T CB 1.610 70.433 68.868 -0.075 0.000 1.379 98 T HN 0.171 nan 8.240 nan 0.000 0.493 99 I N -1.072 119.548 120.570 0.083 0.000 3.708 99 I HA 0.315 4.485 4.170 -0.000 0.000 0.302 99 I C 0.249 176.458 176.117 0.153 0.000 1.255 99 I CA -0.213 61.195 61.300 0.181 0.000 1.362 99 I CB 0.024 38.065 38.000 0.069 0.000 1.100 99 I HN 0.538 nan 8.210 nan 0.000 0.434 100 D N 0.709 121.125 120.400 0.026 0.000 2.358 100 D HA 0.016 4.656 4.640 -0.000 0.000 0.244 100 D C 0.403 176.638 176.300 -0.109 0.000 1.163 100 D CA 0.034 53.927 54.000 -0.179 0.000 0.945 100 D CB -0.004 40.506 40.800 -0.484 0.000 1.152 100 D HN 0.296 nan 8.370 nan 0.000 0.451 101 H N -1.901 117.188 119.070 0.032 0.000 2.791 101 H HA -0.175 4.381 4.556 -0.000 0.000 0.302 101 H C -0.562 174.641 175.328 -0.208 0.000 1.198 101 H CA 0.895 56.800 56.048 -0.237 0.000 1.145 101 H CB -1.978 27.710 29.762 -0.123 0.000 1.385 101 H HN 0.526 nan 8.280 nan 0.000 0.409 102 D N 0.985 121.308 120.400 -0.129 0.000 2.801 102 D HA 0.302 4.942 4.640 -0.000 0.000 0.232 102 D C 0.148 176.237 176.300 -0.352 0.000 1.128 102 D CA 0.070 53.897 54.000 -0.288 0.000 1.003 102 D CB -0.375 40.383 40.800 -0.070 0.000 1.110 102 D HN 0.374 nan 8.370 nan 0.000 0.477 103 L N 1.685 122.677 121.223 -0.386 0.000 2.386 103 L HA 0.512 4.851 4.340 -0.000 0.000 0.271 103 L C -0.943 175.890 176.870 -0.061 0.000 0.993 103 L CA -1.251 53.448 54.840 -0.235 0.000 0.819 103 L CB 2.274 44.179 42.059 -0.257 0.000 1.294 103 L HN 0.010 nan 8.230 nan 0.000 0.414 104 L N 3.887 125.123 121.223 0.022 0.000 2.409 104 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 104 L C -1.574 175.372 176.870 0.128 0.000 0.980 104 L CA -0.091 54.807 54.840 0.097 0.000 0.826 104 L CB 1.868 43.895 42.059 -0.053 0.000 1.268 104 L HN 0.452 nan 8.230 nan 0.000 0.407 105 L N 5.951 127.283 121.223 0.182 0.000 2.287 105 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 105 L C -0.885 176.122 176.870 0.229 0.000 1.022 105 L CA -0.428 54.499 54.840 0.146 0.000 0.814 105 L CB 1.500 43.532 42.059 -0.046 0.000 1.217 105 L HN 0.575 nan 8.230 nan 0.000 0.420 106 L N 4.166 125.491 121.223 0.172 0.000 2.296 106 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 106 L C -0.186 176.570 176.870 -0.190 0.000 1.023 106 L CA -0.347 54.504 54.840 0.018 0.000 0.812 106 L CB 1.826 43.868 42.059 -0.029 0.000 1.223 106 L HN 0.589 nan 8.230 nan 0.000 0.421 107 Q N 2.877 122.377 119.800 -0.500 0.000 2.278 107 Q HA 0.400 4.740 4.340 -0.000 0.000 0.257 107 Q C -1.091 174.579 176.000 -0.550 0.000 0.928 107 Q CA -0.923 54.246 55.803 -1.056 0.000 0.932 107 Q CB 1.457 29.382 28.738 -1.356 0.000 1.221 107 Q HN 0.389 nan 8.270 nan 0.000 0.434 108 L N 2.376 123.289 121.223 -0.516 0.000 2.418 108 L HA 0.118 4.458 4.340 -0.000 0.000 0.265 108 L C 1.534 178.277 176.870 -0.211 0.000 1.143 108 L CA 0.612 55.276 54.840 -0.294 0.000 0.809 108 L CB 1.151 43.004 42.059 -0.344 0.000 1.124 108 L HN 0.939 nan 8.230 nan 0.000 0.456 109 S N -0.163 115.493 115.700 -0.072 0.000 2.465 109 S HA -0.036 4.434 4.470 -0.000 0.000 0.241 109 S C 0.544 175.132 174.600 -0.020 0.000 1.000 109 S CA 0.799 58.978 58.200 -0.034 0.000 0.964 109 S CB 0.018 63.229 63.200 0.019 0.000 0.763 109 S HN 0.707 nan 8.310 nan 0.000 0.512 110 E N -0.343 119.855 120.200 -0.003 0.000 2.437 110 E HA 0.405 4.755 4.350 -0.000 0.000 0.280 110 E C -1.697 174.864 176.600 -0.066 0.000 1.044 110 E CA -0.943 55.459 56.400 0.005 0.000 0.826 110 E CB 1.264 31.021 29.700 0.095 0.000 1.358 110 E HN 0.023 nan 8.360 nan 0.000 0.459 111 K N 0.699 121.070 120.400 -0.050 0.000 2.401 111 K HA 0.358 4.678 4.320 -0.000 0.000 0.278 111 K C -0.261 176.285 176.600 -0.089 0.000 1.018 111 K CA -0.024 56.213 56.287 -0.082 0.000 0.981 111 K CB 0.855 33.340 32.500 -0.025 0.000 0.933 111 K HN 0.447 nan 8.250 nan 0.000 0.477 112 A N 2.352 125.050 122.820 -0.203 0.000 2.445 112 A HA 0.157 4.477 4.320 -0.000 0.000 0.242 112 A C -0.186 177.396 177.584 -0.003 0.000 1.075 112 A CA -0.275 51.630 52.037 -0.221 0.000 0.777 112 A CB 0.067 18.873 19.000 -0.323 0.000 1.013 112 A HN 0.658 nan 8.150 nan 0.000 0.493 113 T N 3.825 118.443 114.554 0.108 0.000 2.738 113 T HA 0.379 4.729 4.350 -0.000 0.000 0.294 113 T C 0.242 174.978 174.700 0.060 0.000 0.914 113 T CA 0.235 62.388 62.100 0.088 0.000 1.052 113 T CB -0.636 68.297 68.868 0.107 0.000 0.897 113 T HN 0.394 nan 8.240 nan 0.000 0.522 114 L N 2.831 124.077 121.223 0.039 0.000 2.418 114 L HA 0.776 5.116 4.340 -0.000 0.000 0.265 114 L C 1.043 177.931 176.870 0.029 0.000 1.143 114 L CA -0.442 54.418 54.840 0.035 0.000 0.809 114 L CB 0.695 42.773 42.059 0.032 0.000 1.124 114 L HN 0.774 nan 8.230 nan 0.000 0.456 119 A N 0.095 122.908 122.820 -0.012 0.000 2.178 119 A HA 0.449 4.769 4.320 -0.000 0.000 0.211 119 A C 0.475 178.085 177.584 0.044 0.000 1.157 119 A CA 0.810 52.847 52.037 -0.000 0.000 0.780 119 A CB 0.247 19.147 19.000 -0.166 0.000 0.828 119 A HN 0.085 nan 8.150 nan 0.000 0.476 120 V N 0.160 120.099 119.914 0.041 0.000 2.447 120 V HA 0.613 4.733 4.120 -0.000 0.000 0.292 120 V C -0.380 175.752 176.094 0.064 0.000 1.021 120 V CA -0.603 61.733 62.300 0.061 0.000 0.850 120 V CB 1.166 33.027 31.823 0.062 0.000 1.005 120 V HN 0.490 nan 8.190 nan 0.000 0.426 121 R N 5.049 125.603 120.500 0.090 0.000 2.561 121 R HA 0.521 4.861 4.340 -0.000 0.000 0.266 121 R C -3.196 173.196 176.300 0.154 0.000 1.091 121 R CA -1.397 54.764 56.100 0.102 0.000 0.927 121 R CB 3.182 33.538 30.300 0.093 0.000 1.240 121 R HN 0.428 nan 8.270 nan 0.000 0.449 122 P HA 0.080 nan 4.420 nan 0.000 0.270 122 P C -0.875 176.520 177.300 0.159 0.000 1.223 122 P CA -0.417 62.778 63.100 0.158 0.000 0.785 122 P CB 0.683 32.460 31.700 0.129 0.000 0.923 123 L N 2.390 123.696 121.223 0.138 0.000 2.727 123 L HA 0.736 5.076 4.340 -0.000 0.000 0.210 123 L C -1.267 175.634 176.870 0.052 0.000 1.934 123 L CA 0.048 54.899 54.840 0.017 0.000 2.874 123 L CB 0.442 42.329 42.059 -0.285 0.000 2.806 123 L HN 0.521 nan 8.230 nan 0.000 0.676 124 W N -0.028 121.249 121.300 -0.038 0.000 3.419 124 W HA 0.378 5.038 4.660 -0.000 0.000 0.298 124 W C -1.333 175.181 176.519 -0.009 0.000 1.260 124 W CA -0.985 56.344 57.345 -0.027 0.000 1.199 124 W CB 0.568 30.023 29.460 -0.009 0.000 1.349 124 W HN 0.471 nan 8.180 nan 0.000 0.557 125 Q N 3.519 123.467 119.800 0.247 0.000 2.244 125 Q HA 0.050 4.390 4.340 -0.000 0.000 0.278 125 Q C 1.289 177.414 176.000 0.209 0.000 1.093 125 Q CA 0.931 56.816 55.803 0.137 0.000 0.916 125 Q CB 0.681 29.500 28.738 0.135 0.000 1.159 125 Q HN 0.514 nan 8.270 nan 0.000 0.384 126 R N 1.930 122.436 120.500 0.010 0.000 2.397 126 R HA 0.284 4.624 4.340 -0.000 0.000 0.241 126 R C -0.413 175.918 176.300 0.051 0.000 0.914 126 R CA -0.261 55.866 56.100 0.044 0.000 1.071 126 R CB 0.378 30.564 30.300 -0.190 0.000 1.116 126 R HN 0.270 nan 8.270 nan 0.000 0.524 127 V N 2.814 122.745 119.914 0.029 0.000 2.364 127 V HA 0.084 4.204 4.120 -0.000 0.000 0.272 127 V C -0.591 175.531 176.094 0.046 0.000 1.036 127 V CA -0.688 61.627 62.300 0.024 0.000 0.880 127 V CB 1.178 33.002 31.823 0.001 0.000 0.991 127 V HN 0.122 nan 8.190 nan 0.000 0.460 128 D N 4.513 124.942 120.400 0.048 0.000 2.343 128 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 128 D C -0.388 175.932 176.300 0.034 0.000 1.187 128 D CA -0.196 53.834 54.000 0.049 0.000 0.875 128 D CB 0.748 41.573 40.800 0.042 0.000 1.136 128 D HN 0.705 nan 8.370 nan 0.000 0.469 129 D N 1.731 122.145 120.400 0.024 0.000 2.256 129 D HA 0.257 4.897 4.640 -0.000 0.000 0.246 129 D C -0.388 175.923 176.300 0.019 0.000 1.042 129 D CA -0.827 53.187 54.000 0.024 0.000 0.841 129 D CB 1.149 41.961 40.800 0.021 0.000 1.223 129 D HN 0.048 nan 8.370 nan 0.000 0.470 130 V N 1.020 120.945 119.914 0.018 0.000 2.715 130 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 130 V C 1.024 177.122 176.094 0.007 0.000 1.054 130 V CA -0.564 61.741 62.300 0.009 0.000 1.077 130 V CB 0.743 32.567 31.823 0.001 0.000 0.972 130 V HN 0.860 nan 8.190 nan 0.000 0.484 131 A N 7.619 130.441 122.820 0.004 0.000 2.524 131 A HA 0.383 4.703 4.320 -0.000 0.000 0.250 131 A C -2.225 175.361 177.584 0.002 0.000 1.078 131 A CA -0.903 51.136 52.037 0.004 0.000 0.761 131 A CB -0.439 18.563 19.000 0.003 0.000 1.012 131 A HN 0.706 nan 8.150 nan 0.000 0.500 132 P HA 0.277 nan 4.420 nan 0.000 0.264 132 P C 1.105 178.407 177.300 0.003 0.000 1.193 132 P CA 1.816 64.920 63.100 0.006 0.000 0.763 132 P CB 0.817 32.523 31.700 0.009 0.000 0.810 133 G N 1.780 110.581 108.800 0.001 0.000 2.259 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 133 G C 0.320 175.219 174.900 -0.003 0.000 1.001 133 G CA -0.229 44.872 45.100 0.001 0.000 0.627 133 G HN 0.554 nan 8.290 nan 0.000 0.501 134 T N 2.493 117.044 114.554 -0.005 0.000 2.902 134 T HA 0.458 4.808 4.350 -0.000 0.000 0.301 134 T C 0.675 175.367 174.700 -0.014 0.000 1.012 134 T CA 0.199 62.294 62.100 -0.008 0.000 1.151 134 T CB 0.969 69.832 68.868 -0.009 0.000 0.946 134 T HN 0.310 nan 8.240 nan 0.000 0.542 135 L N 3.789 125.007 121.223 -0.009 0.000 2.278 135 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 135 L C 0.044 176.907 176.870 -0.011 0.000 1.072 135 L CA -0.667 54.168 54.840 -0.009 0.000 0.819 135 L CB 0.360 42.420 42.059 0.001 0.000 1.176 135 L HN 0.730 nan 8.230 nan 0.000 0.435 136 c N 1.719 120.302 118.600 -0.028 0.000 2.399 136 c HA 0.405 4.975 4.570 -0.000 0.000 0.348 136 c C 0.185 174.271 174.090 -0.006 0.000 1.183 136 c CA -0.781 55.531 56.329 -0.029 0.000 2.023 136 c CB 1.682 44.149 42.510 -0.071 0.000 2.361 136 c HN 0.620 nan 8.230 nan 0.000 0.521 137 D N 0.629 121.043 120.400 0.023 0.000 2.198 137 D HA 0.600 5.240 4.640 -0.000 0.000 0.245 137 D C -0.986 175.361 176.300 0.078 0.000 1.079 137 D CA 0.093 54.140 54.000 0.077 0.000 0.854 137 D CB 1.232 42.092 40.800 0.100 0.000 1.148 137 D HN 0.282 nan 8.370 nan 0.000 0.456 138 V N 2.416 122.393 119.914 0.104 0.000 2.531 138 V HA 0.819 4.939 4.120 -0.000 0.000 0.301 138 V C 0.053 176.222 176.094 0.125 0.000 1.034 138 V CA -0.886 61.486 62.300 0.120 0.000 0.865 138 V CB 1.248 33.154 31.823 0.137 0.000 0.995 138 V HN 0.728 nan 8.190 nan 0.000 0.424 139 A N 3.025 125.907 122.820 0.102 0.000 2.354 139 A HA 1.085 5.405 4.320 -0.000 0.000 0.321 139 A C 0.084 177.641 177.584 -0.045 0.000 1.125 139 A CA -0.133 51.909 52.037 0.009 0.000 0.799 139 A CB 2.063 21.029 19.000 -0.057 0.000 1.293 139 A HN 1.679 nan 8.150 nan 0.000 0.452 140 G N -1.225 107.455 108.800 -0.201 0.000 2.338 140 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 140 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 140 G C -1.005 173.732 174.900 -0.271 0.000 1.461 140 G CA -0.576 44.436 45.100 -0.146 0.000 0.817 140 G HN 0.705 nan 8.290 nan 0.000 0.556 141 W N 1.339 122.558 121.300 -0.135 0.000 2.862 141 W HA 0.412 5.072 4.660 -0.000 0.000 0.426 141 W C 0.906 177.322 176.519 -0.172 0.000 0.950 141 W CA -0.190 56.975 57.345 -0.300 0.000 2.150 141 W CB 1.136 30.154 29.460 -0.737 0.000 1.161 141 W HN 0.816 nan 8.180 nan 0.000 0.696 142 G N 0.546 109.445 108.800 0.165 0.000 2.563 142 G HA2 0.401 4.361 3.960 -0.000 0.000 0.283 142 G HA3 0.401 4.361 3.960 -0.000 0.000 0.283 142 G C -0.076 174.885 174.900 0.102 0.000 1.309 142 G CA -0.771 44.431 45.100 0.170 0.000 1.022 142 G HN -0.045 nan 8.290 nan 0.000 0.501 143 I N -0.097 120.527 120.570 0.089 0.000 2.845 143 I HA -0.054 4.116 4.170 -0.000 0.000 0.296 143 I C 1.626 177.770 176.117 0.046 0.000 1.216 143 I CA 0.151 61.485 61.300 0.058 0.000 1.438 143 I CB 1.242 39.268 38.000 0.044 0.000 1.342 143 I HN 0.294 nan 8.210 nan 0.000 0.577 144 V N 1.493 121.428 119.914 0.035 0.000 3.565 144 V HA 0.240 4.359 4.120 -0.000 0.000 0.260 144 V C 0.186 176.300 176.094 0.034 0.000 1.231 144 V CA 0.442 62.759 62.300 0.028 0.000 1.100 144 V CB -0.490 31.343 31.823 0.017 0.000 0.807 144 V HN 0.912 nan 8.190 nan 0.000 0.454 145 N N -1.413 117.310 118.700 0.038 0.000 2.853 145 N HA 0.230 4.970 4.740 -0.000 0.000 0.258 145 N C 0.395 175.947 175.510 0.069 0.000 1.444 145 N CA -0.197 52.889 53.050 0.059 0.000 0.837 145 N CB 0.825 39.345 38.487 0.055 0.000 1.489 145 N HN 0.041 nan 8.380 nan 0.000 0.529 146 H N -0.445 118.635 119.070 0.017 0.000 2.456 146 H HA 0.275 4.831 4.556 -0.000 0.000 0.296 146 H C 0.838 176.176 175.328 0.018 0.000 1.079 146 H CA 1.585 57.643 56.048 0.017 0.000 1.322 146 H CB -0.269 29.501 29.762 0.013 0.000 1.388 146 H HN 0.717 nan 8.280 nan 0.000 0.538 150 R N 1.307 121.812 120.500 0.009 0.000 2.449 150 R HA 0.389 4.729 4.340 -0.000 0.000 0.296 150 R C -0.342 175.974 176.300 0.026 0.000 1.047 150 R CA -0.029 56.082 56.100 0.018 0.000 1.018 150 R CB 0.287 30.598 30.300 0.020 0.000 0.962 150 R HN 0.103 nan 8.270 nan 0.000 0.428 151 R N 5.569 126.087 120.500 0.030 0.000 2.295 151 R HA 0.343 4.683 4.340 -0.000 0.000 0.324 151 R C -1.977 174.346 176.300 0.039 0.000 0.968 151 R CA -1.796 54.329 56.100 0.042 0.000 0.837 151 R CB 1.448 31.778 30.300 0.049 0.000 1.133 151 R HN 0.602 nan 8.270 nan 0.000 0.450 152 P HA 0.051 nan 4.420 nan 0.000 0.277 152 P C -0.411 176.936 177.300 0.078 0.000 1.240 152 P CA -0.215 62.915 63.100 0.050 0.000 0.798 152 P CB 1.179 32.900 31.700 0.034 0.000 0.979 153 D N 0.636 121.067 120.400 0.052 0.000 2.183 153 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 153 D C 0.082 176.436 176.300 0.089 0.000 0.962 153 D CA 0.892 54.914 54.000 0.037 0.000 0.849 153 D CB 0.253 41.060 40.800 0.011 0.000 0.978 153 D HN 0.237 nan 8.370 nan 0.000 0.488 154 S N -0.264 115.457 115.700 0.036 0.000 2.593 154 S HA 0.393 4.863 4.470 -0.000 0.000 0.297 154 S C -0.718 173.719 174.600 -0.272 0.000 1.112 154 S CA -0.816 57.288 58.200 -0.161 0.000 1.043 154 S CB 1.543 64.547 63.200 -0.328 0.000 1.054 154 S HN 0.283 nan 8.310 nan 0.000 0.516 155 L N 3.638 124.479 121.223 -0.636 0.000 2.559 155 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 155 L C -0.047 176.563 176.870 -0.434 0.000 1.205 155 L CA 0.954 55.214 54.840 -0.967 0.000 0.907 155 L CB 0.181 41.668 42.059 -0.954 0.000 1.153 155 L HN 0.513 nan 8.230 nan 0.000 0.490 156 Q N 3.779 123.350 119.800 -0.381 0.000 2.240 156 Q HA 0.508 4.848 4.340 -0.000 0.000 0.260 156 Q C -1.033 174.937 176.000 -0.049 0.000 1.018 156 Q CA -0.573 55.145 55.803 -0.141 0.000 0.898 156 Q CB 2.008 30.678 28.738 -0.114 0.000 1.301 156 Q HN 0.912 nan 8.270 nan 0.000 0.469 157 H N -2.871 116.138 119.070 -0.102 0.000 3.064 157 H HA 0.742 5.298 4.556 -0.000 0.000 0.352 157 H C -1.340 173.972 175.328 -0.027 0.000 1.260 157 H CA -0.929 55.080 56.048 -0.065 0.000 1.160 157 H CB 0.884 30.609 29.762 -0.063 0.000 1.879 157 H HN 0.368 nan 8.280 nan 0.000 0.544 158 V N 0.566 120.444 119.914 -0.061 0.000 3.114 158 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 158 V C -0.798 175.307 176.094 0.018 0.000 1.168 158 V CA -1.182 61.054 62.300 -0.108 0.000 1.015 158 V CB 1.943 33.737 31.823 -0.048 0.000 1.050 158 V HN 0.788 nan 8.190 nan 0.000 0.433 159 L N 3.109 124.332 121.223 -0.001 0.000 2.272 159 L HA 0.607 4.946 4.340 -0.000 0.000 0.289 159 L C -1.059 175.811 176.870 0.000 0.000 1.032 159 L CA -0.433 54.421 54.840 0.024 0.000 0.810 159 L CB 1.461 43.537 42.059 0.028 0.000 1.205 159 L HN 0.429 nan 8.230 nan 0.000 0.422 160 L N 6.336 127.551 121.223 -0.013 0.000 2.365 160 L HA 0.641 4.981 4.340 -0.000 0.000 0.273 160 L C -2.270 174.577 176.870 -0.038 0.000 1.000 160 L CA -1.972 52.853 54.840 -0.024 0.000 0.819 160 L CB 2.013 44.049 42.059 -0.039 0.000 1.284 160 L HN 0.290 nan 8.230 nan 0.000 0.418 161 P HA 0.217 nan 4.420 nan 0.000 0.290 161 P C -0.696 176.588 177.300 -0.027 0.000 1.276 161 P CA -0.430 62.658 63.100 -0.019 0.000 0.808 161 P CB 1.611 33.309 31.700 -0.004 0.000 0.966 162 V N 3.786 123.680 119.914 -0.033 0.000 2.530 162 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 162 V C -0.029 176.065 176.094 -0.001 0.000 1.048 162 V CA -0.458 61.825 62.300 -0.029 0.000 0.997 162 V CB -0.076 31.724 31.823 -0.039 0.000 0.987 162 V HN 0.303 nan 8.190 nan 0.000 0.477 163 L N 4.406 125.638 121.223 0.015 0.000 2.453 163 L HA 0.402 4.742 4.340 -0.000 0.000 0.261 163 L C 0.456 177.342 176.870 0.027 0.000 1.179 163 L CA -0.648 54.208 54.840 0.026 0.000 0.813 163 L CB 0.738 42.823 42.059 0.042 0.000 1.110 163 L HN 0.931 nan 8.230 nan 0.000 0.466 164 D N 0.460 120.875 120.400 0.025 0.000 2.344 164 D HA 0.051 4.691 4.640 -0.000 0.000 0.244 164 D C 0.979 177.298 176.300 0.031 0.000 1.134 164 D CA -0.609 53.405 54.000 0.024 0.000 0.930 164 D CB 0.599 41.410 40.800 0.018 0.000 1.175 164 D HN 0.505 nan 8.370 nan 0.000 0.437 165 R N 1.196 121.713 120.500 0.029 0.000 2.096 165 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 165 R C 1.883 178.200 176.300 0.029 0.000 1.139 165 R CA 1.486 57.605 56.100 0.032 0.000 0.952 165 R CB -1.176 29.137 30.300 0.023 0.000 0.854 165 R HN 0.437 nan 8.270 nan 0.000 0.436 166 A N 1.162 123.994 122.820 0.020 0.000 1.940 166 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 166 A C 2.250 179.852 177.584 0.029 0.000 1.176 166 A CA 2.040 54.087 52.037 0.016 0.000 0.631 166 A CB -0.932 18.074 19.000 0.010 0.000 0.814 166 A HN 0.488 nan 8.150 nan 0.000 0.446 167 T N -1.309 113.265 114.554 0.034 0.000 2.857 167 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 167 T C 1.949 176.685 174.700 0.059 0.000 1.048 167 T CA 1.250 63.376 62.100 0.042 0.000 1.139 167 T CB -0.705 68.185 68.868 0.037 0.000 0.874 167 T HN 0.652 nan 8.240 nan 0.000 0.455 168 c N 2.466 121.106 118.600 0.066 0.000 2.436 168 c HA -0.032 4.537 4.570 -0.000 0.000 0.277 168 c C 1.568 175.733 174.090 0.125 0.000 1.241 168 c CA 0.369 56.754 56.329 0.093 0.000 1.721 168 c CB -1.533 41.033 42.510 0.093 0.000 2.043 168 c HN 0.416 nan 8.230 nan 0.000 0.472 169 N N 1.495 120.254 118.700 0.099 0.000 2.993 169 N HA 0.016 4.756 4.740 -0.000 0.000 0.321 169 N C 1.137 176.721 175.510 0.123 0.000 1.263 169 N CA 1.321 54.425 53.050 0.091 0.000 1.132 169 N CB -0.816 37.671 38.487 0.000 0.000 1.409 169 N HN 0.891 nan 8.380 nan 0.000 0.568 170 T N -3.062 111.548 114.554 0.092 0.000 13.483 170 T HA -0.437 3.913 4.350 -0.000 0.000 0.419 170 T C 1.421 176.136 174.700 0.024 0.000 1.441 170 T CA 1.503 63.619 62.100 0.026 0.000 2.353 170 T CB -1.259 67.611 68.868 0.004 0.000 2.796 170 T HN 0.503 nan 8.240 nan 0.000 0.552 171 H N 2.295 121.394 119.070 0.049 0.000 2.265 171 H HA -0.043 4.513 4.556 -0.000 0.000 0.293 171 H C 1.465 176.875 175.328 0.136 0.000 1.089 171 H CA 2.442 58.525 56.048 0.057 0.000 1.244 171 H CB -0.681 29.099 29.762 0.030 0.000 1.355 171 H HN 1.119 nan 8.280 nan 0.000 0.485 172 H N -0.065 119.089 119.070 0.139 0.000 4.073 172 H HA -0.123 4.433 4.556 -0.000 0.000 0.373 172 H C 0.028 175.391 175.328 0.058 0.000 0.989 172 H CA 0.354 56.443 56.048 0.068 0.000 1.163 172 H CB -1.089 28.694 29.762 0.035 0.000 1.313 172 H HN 0.534 nan 8.280 nan 0.000 0.371 173 D N 0.972 121.224 120.400 -0.246 0.000 3.507 173 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 173 D C 0.937 177.169 176.300 -0.112 0.000 1.223 173 D CA 2.490 56.344 54.000 -0.244 0.000 2.248 173 D CB -1.359 39.219 40.800 -0.371 0.000 1.247 173 D HN 0.929 nan 8.370 nan 0.000 0.475 174 G N 0.706 109.462 108.800 -0.073 0.000 2.347 174 G HA2 0.627 4.587 3.960 -0.000 0.000 0.314 174 G HA3 0.627 4.587 3.960 -0.000 0.000 0.314 174 G C 0.239 175.040 174.900 -0.165 0.000 1.126 174 G CA 0.792 45.845 45.100 -0.078 0.000 0.929 174 G HN 0.852 nan 8.290 nan 0.000 0.441 175 A N 2.027 124.729 122.820 -0.198 0.000 2.651 175 A HA -0.200 4.120 4.320 -0.000 0.000 0.289 175 A C 0.181 177.296 177.584 -0.782 0.000 1.912 175 A CA 0.698 52.553 52.037 -0.302 0.000 2.097 175 A CB -0.256 18.617 19.000 -0.212 0.000 1.254 175 A HN 1.157 nan 8.150 nan 0.000 0.541 176 I N 2.010 122.257 120.570 -0.538 0.000 2.378 176 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 176 I C 1.217 177.251 176.117 -0.139 0.000 0.992 176 I CA 0.233 61.272 61.300 -0.434 0.000 1.154 176 I CB 1.631 39.687 38.000 0.093 0.000 1.315 176 I HN 1.064 nan 8.210 nan 0.000 0.448 177 T N 3.009 117.526 114.554 -0.063 0.000 2.791 177 T HA 0.061 4.411 4.350 -0.000 0.000 0.323 177 T C 0.901 175.605 174.700 0.006 0.000 1.082 177 T CA -0.325 61.759 62.100 -0.026 0.000 1.084 177 T CB 0.670 69.539 68.868 0.003 0.000 0.992 177 T HN 0.563 nan 8.240 nan 0.000 0.547 178 E N 0.687 120.886 120.200 -0.001 0.000 2.482 178 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 178 E C 1.660 178.276 176.600 0.027 0.000 1.047 178 E CA 0.423 56.829 56.400 0.009 0.000 0.869 178 E CB -0.069 29.628 29.700 -0.004 0.000 0.836 178 E HN 0.669 nan 8.360 nan 0.000 0.520 179 R N 0.213 120.734 120.500 0.036 0.000 2.359 179 R HA 0.309 4.649 4.340 -0.000 0.000 0.231 179 R C 0.413 176.795 176.300 0.136 0.000 0.913 179 R CA 0.051 56.197 56.100 0.077 0.000 1.075 179 R CB 0.524 30.861 30.300 0.062 0.000 1.087 179 R HN 0.003 nan 8.270 nan 0.000 0.515 180 L N 1.014 122.306 121.223 0.114 0.000 2.333 180 L HA 0.634 4.974 4.340 -0.000 0.000 0.263 180 L C -0.420 176.530 176.870 0.132 0.000 1.014 180 L CA -1.277 53.644 54.840 0.135 0.000 0.820 180 L CB 2.153 44.294 42.059 0.137 0.000 1.352 180 L HN -0.022 nan 8.230 nan 0.000 0.421 181 M N -0.042 119.656 119.600 0.163 0.000 2.484 181 M HA 0.651 5.131 4.480 -0.000 0.000 0.289 181 M C -1.784 174.636 176.300 0.201 0.000 1.206 181 M CA -0.455 54.931 55.300 0.144 0.000 0.892 181 M CB 2.147 34.810 32.600 0.105 0.000 1.712 181 M HN 0.439 nan 8.290 nan 0.000 0.462 182 c N 2.126 120.816 118.600 0.150 0.000 2.435 182 c HA 1.019 5.589 4.570 -0.000 0.000 0.333 182 c C 0.102 174.252 174.090 0.100 0.000 1.202 182 c CA -0.217 56.219 56.329 0.177 0.000 1.830 182 c CB 1.383 43.972 42.510 0.132 0.000 2.326 182 c HN 0.977 nan 8.230 nan 0.000 0.507 183 A N 1.806 124.706 122.820 0.134 0.000 2.449 183 A HA 0.651 4.971 4.320 -0.000 0.000 0.302 183 A C -0.606 177.040 177.584 0.103 0.000 1.048 183 A CA -0.472 51.586 52.037 0.034 0.000 0.708 183 A CB 0.555 19.467 19.000 -0.147 0.000 1.274 183 A HN 0.880 nan 8.150 nan 0.000 0.410 184 E N 0.585 120.822 120.200 0.061 0.000 2.492 184 E HA 0.112 4.462 4.350 -0.000 0.000 0.266 184 E C 0.646 177.297 176.600 0.085 0.000 1.047 184 E CA 0.988 57.426 56.400 0.064 0.000 0.968 184 E CB 0.338 30.061 29.700 0.039 0.000 0.960 184 E HN 0.741 nan 8.360 nan 0.000 0.452 185 S N 0.955 116.701 115.700 0.075 0.000 2.819 185 S HA 0.126 4.596 4.470 -0.000 0.000 0.249 185 S C 0.610 175.242 174.600 0.053 0.000 1.030 185 S CA -0.555 57.691 58.200 0.077 0.000 1.052 185 S CB 0.257 63.504 63.200 0.079 0.000 1.017 185 S HN 0.339 nan 8.310 nan 0.000 0.576 186 N N 2.322 121.047 118.700 0.042 0.000 2.250 186 N HA 0.128 4.868 4.740 -0.000 0.000 0.181 186 N C 1.621 177.146 175.510 0.025 0.000 1.017 186 N CA 0.796 53.864 53.050 0.029 0.000 0.866 186 N CB -0.102 38.399 38.487 0.023 0.000 0.985 186 N HN 0.353 nan 8.380 nan 0.000 0.429 187 R N -0.296 120.219 120.500 0.025 0.000 2.612 187 R HA 0.249 4.589 4.340 -0.000 0.000 0.260 187 R C -0.471 175.841 176.300 0.020 0.000 0.943 187 R CA 0.131 56.243 56.100 0.019 0.000 1.036 187 R CB 1.175 31.482 30.300 0.011 0.000 1.520 187 R HN 0.081 nan 8.270 nan 0.000 0.563 188 R N 0.335 120.851 120.500 0.027 0.000 2.628 188 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 188 R C -1.368 174.965 176.300 0.054 0.000 0.980 188 R CA -0.690 55.427 56.100 0.028 0.000 0.891 188 R CB 2.033 32.342 30.300 0.014 0.000 1.188 188 R HN -0.089 nan 8.270 nan 0.000 0.450 189 D N 0.184 120.623 120.400 0.065 0.000 2.713 189 D HA 0.164 4.804 4.640 -0.000 0.000 0.306 189 D C -1.316 175.047 176.300 0.106 0.000 1.299 189 D CA -0.306 53.753 54.000 0.098 0.000 0.823 189 D CB 2.077 42.926 40.800 0.082 0.000 1.353 189 D HN 0.436 nan 8.370 nan 0.000 0.447 190 S N -0.317 115.458 115.700 0.124 0.000 2.525 190 S HA 0.790 5.260 4.470 -0.000 0.000 0.290 190 S C -0.126 174.520 174.600 0.076 0.000 1.152 190 S CA -0.485 57.777 58.200 0.103 0.000 1.072 190 S CB 0.989 64.251 63.200 0.104 0.000 1.027 190 S HN 0.540 nan 8.310 nan 0.000 0.500 191 c N 1.425 120.072 118.600 0.077 0.000 2.967 191 c HA 0.623 5.192 4.570 -0.000 0.000 0.372 191 c C 0.288 174.431 174.090 0.089 0.000 1.455 191 c CA -0.958 55.416 56.329 0.075 0.000 1.638 191 c CB 1.285 43.834 42.510 0.065 0.000 2.096 191 c HN 1.064 nan 8.230 nan 0.000 0.466 192 K N 0.208 120.661 120.400 0.088 0.000 2.484 192 K HA 0.361 4.681 4.320 -0.000 0.000 0.280 192 K C 1.021 177.692 176.600 0.117 0.000 1.013 192 K CA 1.555 57.904 56.287 0.102 0.000 1.029 192 K CB -0.236 32.320 32.500 0.092 0.000 0.902 192 K HN 1.112 nan 8.250 nan 0.000 0.481 193 G N 3.490 112.363 108.800 0.123 0.000 2.232 193 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 193 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 193 G C 0.393 175.445 174.900 0.254 0.000 0.996 193 G CA 0.214 45.427 45.100 0.189 0.000 0.626 193 G HN 0.754 nan 8.290 nan 0.000 0.509 194 D N 1.104 121.604 120.400 0.167 0.000 2.354 194 D HA 0.195 4.835 4.640 -0.000 0.000 0.209 194 D C 1.270 177.625 176.300 0.090 0.000 1.015 194 D CA 0.688 54.779 54.000 0.152 0.000 0.867 194 D CB 0.220 41.091 40.800 0.119 0.000 0.933 194 D HN 0.390 nan 8.370 nan 0.000 0.520 195 S N -0.405 115.317 115.700 0.037 0.000 2.558 195 S HA 0.333 4.803 4.470 -0.000 0.000 0.288 195 S C 1.572 176.122 174.600 -0.083 0.000 1.318 195 S CA 0.569 58.745 58.200 -0.041 0.000 1.056 195 S CB 1.156 64.304 63.200 -0.086 0.000 0.853 195 S HN 0.437 nan 8.310 nan 0.000 0.505 196 G N 1.746 110.491 108.800 -0.091 0.000 2.225 196 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 196 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 196 G C 0.387 175.303 174.900 0.028 0.000 0.988 196 G CA -0.169 44.885 45.100 -0.076 0.000 0.625 196 G HN 1.143 nan 8.290 nan 0.000 0.527 197 G N 0.694 109.543 108.800 0.081 0.000 2.539 197 G HA2 0.597 4.557 3.960 -0.000 0.000 0.258 197 G HA3 0.597 4.557 3.960 -0.000 0.000 0.258 197 G C -1.943 173.048 174.900 0.150 0.000 1.202 197 G CA -0.443 44.742 45.100 0.140 0.000 0.851 197 G HN 0.273 nan 8.290 nan 0.000 0.556 198 P HA 0.264 nan 4.420 nan 0.000 0.276 198 P C -0.694 176.694 177.300 0.146 0.000 1.244 198 P CA -0.580 62.605 63.100 0.141 0.000 0.801 198 P CB 1.387 33.167 31.700 0.134 0.000 1.006 199 L N 2.892 124.176 121.223 0.102 0.000 2.353 199 L HA 0.364 4.704 4.340 -0.000 0.000 0.270 199 L C -1.232 175.634 176.870 -0.008 0.000 1.003 199 L CA -0.559 54.296 54.840 0.025 0.000 0.862 199 L CB 0.977 42.992 42.059 -0.072 0.000 1.221 199 L HN -0.007 nan 8.230 nan 0.000 0.430 200 V N 3.902 123.811 119.914 -0.009 0.000 2.394 200 V HA 0.440 4.559 4.120 -0.000 0.000 0.282 200 V C -0.309 175.772 176.094 -0.021 0.000 1.031 200 V CA -0.426 61.854 62.300 -0.034 0.000 0.881 200 V CB 1.224 33.016 31.823 -0.051 0.000 0.982 200 V HN 0.843 nan 8.190 nan 0.000 0.451 201 c N 4.451 123.037 118.600 -0.023 0.000 2.322 201 c HA 0.846 5.416 4.570 -0.000 0.000 0.324 201 c C 1.008 175.091 174.090 -0.012 0.000 1.249 201 c CA -0.294 56.025 56.329 -0.016 0.000 1.453 201 c CB -0.018 42.482 42.510 -0.016 0.000 2.145 201 c HN 1.402 nan 8.230 nan 0.000 0.466 208 V N 1.754 121.639 119.914 -0.048 0.000 2.628 208 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 208 V C -0.138 175.934 176.094 -0.038 0.000 1.045 208 V CA -0.964 61.310 62.300 -0.043 0.000 0.905 208 V CB 2.141 33.953 31.823 -0.019 0.000 0.997 208 V HN 0.248 nan 8.190 nan 0.000 0.436 209 L N 3.323 124.536 121.223 -0.017 0.000 2.433 209 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 209 L C 0.952 177.869 176.870 0.078 0.000 1.128 209 L CA 0.830 55.676 54.840 0.011 0.000 0.875 209 L CB 0.607 42.702 42.059 0.060 0.000 1.171 209 L HN 0.801 nan 8.230 nan 0.000 0.463 210 E N 2.862 123.092 120.200 0.049 0.000 2.206 210 E HA 0.342 4.692 4.350 -0.000 0.000 0.195 210 E C 0.372 177.025 176.600 0.089 0.000 0.935 210 E CA 0.808 57.248 56.400 0.067 0.000 0.875 210 E CB 0.476 30.192 29.700 0.027 0.000 0.841 210 E HN 0.739 nan 8.360 nan 0.000 0.477 211 G N -0.970 107.879 108.800 0.082 0.000 2.694 211 G HA2 0.550 4.509 3.960 -0.000 0.000 0.290 211 G HA3 0.550 4.509 3.960 -0.000 0.000 0.290 211 G C -1.565 173.426 174.900 0.151 0.000 1.386 211 G CA -0.537 44.642 45.100 0.133 0.000 0.872 211 G HN -0.038 nan 8.290 nan 0.000 0.475 212 V N 0.628 120.641 119.914 0.164 0.000 2.487 212 V HA 0.340 4.459 4.120 -0.000 0.000 0.298 212 V C 0.341 176.514 176.094 0.131 0.000 1.028 212 V CA -0.756 61.617 62.300 0.122 0.000 0.860 212 V CB 1.560 33.396 31.823 0.022 0.000 0.991 212 V HN 0.640 nan 8.190 nan 0.000 0.427 213 V N 4.126 124.121 119.914 0.135 0.000 2.584 213 V HA 0.029 4.149 4.120 -0.000 0.000 0.303 213 V C 1.008 177.023 176.094 -0.131 0.000 1.035 213 V CA 0.915 63.173 62.300 -0.071 0.000 1.172 213 V CB 0.712 32.537 31.823 0.004 0.000 0.896 213 V HN 1.013 nan 8.190 nan 0.000 0.486 214 S N 3.569 119.129 115.700 -0.233 0.000 2.495 214 S HA 0.385 4.855 4.470 -0.000 0.000 0.273 214 S C -0.459 174.126 174.600 -0.025 0.000 1.156 214 S CA -0.735 57.414 58.200 -0.085 0.000 1.032 214 S CB 0.269 63.448 63.200 -0.036 0.000 1.160 214 S HN 0.588 nan 8.310 nan 0.000 0.489 215 W N 1.254 122.496 121.300 -0.096 0.000 2.314 215 W HA 0.353 5.013 4.660 -0.000 0.000 0.339 215 W C 1.208 177.665 176.519 -0.104 0.000 1.293 215 W CA 0.465 57.707 57.345 -0.172 0.000 1.288 215 W CB -0.433 28.860 29.460 -0.278 0.000 1.186 215 W HN 0.702 nan 8.180 nan 0.000 0.566 216 G N 1.361 110.258 108.800 0.162 0.000 2.621 216 G HA2 0.260 4.220 3.960 -0.000 0.000 0.271 216 G HA3 0.260 4.220 3.960 -0.000 0.000 0.271 216 G C -0.404 174.555 174.900 0.098 0.000 1.236 216 G CA -0.840 44.316 45.100 0.092 0.000 0.958 216 G HN 0.476 nan 8.290 nan 0.000 0.512 217 S N -1.238 114.502 115.700 0.067 0.000 2.525 217 S HA 0.011 4.481 4.470 -0.000 0.000 0.285 217 S C 1.802 176.436 174.600 0.057 0.000 1.283 217 S CA -0.095 58.138 58.200 0.056 0.000 1.072 217 S CB 0.528 63.762 63.200 0.057 0.000 0.867 217 S HN 0.686 nan 8.310 nan 0.000 0.492 218 R N 4.353 124.875 120.500 0.037 0.000 2.094 218 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 218 R C -0.046 176.269 176.300 0.024 0.000 1.137 218 R CA 1.899 58.014 56.100 0.025 0.000 0.943 218 R CB -0.311 29.983 30.300 -0.010 0.000 0.850 218 R HN 0.497 nan 8.270 nan 0.000 0.433 219 V N 0.861 120.794 119.914 0.033 0.000 2.350 219 V HA 0.217 4.337 4.120 -0.000 0.000 0.285 219 V C -0.384 175.752 176.094 0.071 0.000 1.014 219 V CA -1.292 61.028 62.300 0.034 0.000 0.831 219 V CB 0.981 32.856 31.823 0.086 0.000 1.000 219 V HN 0.362 nan 8.190 nan 0.000 0.433 220 c N 5.623 124.244 118.600 0.035 0.000 2.616 220 c HA 0.474 5.044 4.570 -0.000 0.000 0.402 220 c C 1.627 175.813 174.090 0.160 0.000 1.436 220 c CA 1.522 57.894 56.329 0.071 0.000 1.521 220 c CB -1.634 40.897 42.510 0.036 0.000 2.413 220 c HN 1.436 nan 8.230 nan 0.000 0.617 221 G N 4.934 113.813 108.800 0.133 0.000 2.201 221 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 221 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 221 G C -0.291 174.662 174.900 0.090 0.000 0.994 221 G CA 0.167 45.342 45.100 0.124 0.000 0.644 221 G HN 0.983 nan 8.290 nan 0.000 0.508 222 N N -0.067 118.694 118.700 0.101 0.000 2.609 222 N HA 0.551 5.291 4.740 -0.000 0.000 0.268 222 N C 0.083 175.616 175.510 0.039 0.000 1.106 222 N CA -0.485 52.595 53.050 0.051 0.000 0.823 222 N CB 1.498 40.009 38.487 0.040 0.000 1.263 222 N HN 0.411 nan 8.380 nan 0.000 0.533 223 K N 0.171 120.578 120.400 0.011 0.000 2.648 223 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 223 K C -0.302 176.307 176.600 0.015 0.000 1.721 223 K CA -0.152 56.141 56.287 0.010 0.000 1.183 223 K CB 0.615 33.115 32.500 0.001 0.000 1.618 223 K HN 0.064 nan 8.250 nan 0.000 0.595 224 K N 3.190 123.597 120.400 0.011 0.000 2.322 224 K HA 0.165 4.485 4.320 -0.000 0.000 0.283 224 K C -2.581 174.039 176.600 0.033 0.000 1.042 224 K CA -2.029 54.267 56.287 0.014 0.000 0.958 224 K CB 0.498 32.993 32.500 -0.007 0.000 0.984 224 K HN -0.130 nan 8.250 nan 0.000 0.473 225 P HA 0.002 nan 4.420 nan 0.000 0.270 225 P C -0.139 177.218 177.300 0.095 0.000 1.227 225 P CA -0.366 62.782 63.100 0.080 0.000 0.788 225 P CB 0.489 32.243 31.700 0.090 0.000 0.926 226 G N 0.528 109.422 108.800 0.157 0.000 2.467 226 G HA2 0.419 4.378 3.960 -0.000 0.000 0.257 226 G HA3 0.419 4.378 3.960 -0.000 0.000 0.257 226 G C -0.813 174.207 174.900 0.199 0.000 1.227 226 G CA -0.088 45.105 45.100 0.155 0.000 0.835 226 G HN 0.465 nan 8.290 nan 0.000 0.556 227 I N 0.783 121.337 120.570 -0.027 0.000 2.530 227 I HA 0.677 4.847 4.170 -0.000 0.000 0.297 227 I C -1.460 174.550 176.117 -0.178 0.000 1.011 227 I CA -1.153 60.184 61.300 0.062 0.000 1.107 227 I CB 1.460 39.483 38.000 0.039 0.000 1.285 227 I HN 0.413 nan 8.210 nan 0.000 0.436 228 Y N 3.682 124.023 120.300 0.069 0.000 2.457 228 Y HA 0.482 5.032 4.550 -0.000 0.000 0.343 228 Y C 0.080 176.017 175.900 0.062 0.000 0.994 228 Y CA -1.018 57.119 58.100 0.061 0.000 1.031 228 Y CB 1.930 40.424 38.460 0.057 0.000 1.246 228 Y HN 0.390 nan 8.280 nan 0.000 0.449 229 T N 3.875 118.527 114.554 0.164 0.000 2.794 229 T HA 0.314 4.663 4.350 -0.000 0.000 0.296 229 T C 0.155 174.950 174.700 0.158 0.000 0.949 229 T CA -0.691 61.483 62.100 0.123 0.000 1.101 229 T CB 0.045 68.914 68.868 0.002 0.000 0.905 229 T HN 0.355 nan 8.240 nan 0.000 0.516 230 R N 2.279 122.895 120.500 0.194 0.000 2.316 230 R HA 0.186 4.526 4.340 -0.000 0.000 0.314 230 R C 1.644 178.094 176.300 0.251 0.000 1.069 230 R CA -0.358 55.856 56.100 0.190 0.000 0.959 230 R CB 0.540 30.938 30.300 0.164 0.000 0.987 230 R HN 0.598 nan 8.270 nan 0.000 0.446 231 V N 0.663 120.701 119.914 0.206 0.000 2.719 231 V HA -0.056 4.064 4.120 -0.000 0.000 0.252 231 V C 1.917 178.190 176.094 0.298 0.000 1.065 231 V CA 1.588 64.022 62.300 0.222 0.000 1.086 231 V CB -0.370 31.524 31.823 0.118 0.000 0.700 231 V HN 0.795 nan 8.190 nan 0.000 0.467 232 A N 0.814 123.792 122.820 0.264 0.000 2.019 232 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 232 A C 2.351 180.049 177.584 0.189 0.000 1.164 232 A CA 2.073 54.257 52.037 0.245 0.000 0.644 232 A CB -0.866 18.233 19.000 0.165 0.000 0.805 232 A HN 0.590 nan 8.150 nan 0.000 0.449 233 S N -1.851 113.941 115.700 0.154 0.000 2.515 233 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 233 S C 0.583 175.062 174.600 -0.202 0.000 0.987 233 S CA 0.819 59.002 58.200 -0.028 0.000 0.936 233 S CB -0.342 62.805 63.200 -0.089 0.000 0.766 233 S HN 0.734 nan 8.310 nan 0.000 0.528 234 Y N -0.419 119.968 120.300 0.145 0.000 2.675 234 Y HA 0.488 5.037 4.550 -0.000 0.000 0.248 234 Y C 1.809 177.833 175.900 0.207 0.000 1.161 234 Y CA -0.469 57.750 58.100 0.199 0.000 1.203 234 Y CB -0.375 38.215 38.460 0.216 0.000 1.262 234 Y HN 0.176 nan 8.280 nan 0.000 0.544 235 A N 0.851 123.873 122.820 0.337 0.000 1.927 235 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 235 A C 2.406 180.183 177.584 0.323 0.000 1.185 235 A CA 2.393 54.698 52.037 0.447 0.000 0.639 235 A CB -0.893 18.405 19.000 0.498 0.000 0.820 235 A HN 0.435 nan 8.150 nan 0.000 0.451 236 A N -1.939 121.028 122.820 0.244 0.000 1.930 236 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 236 A C 1.956 179.657 177.584 0.196 0.000 1.175 236 A CA 1.584 53.732 52.037 0.186 0.000 0.627 236 A CB -0.799 18.287 19.000 0.144 0.000 0.815 236 A HN 0.887 nan 8.150 nan 0.000 0.443 237 W N 0.797 122.151 121.300 0.090 0.000 2.379 237 W HA -0.134 4.526 4.660 -0.000 0.000 0.307 237 W C 1.777 178.274 176.519 -0.037 0.000 1.200 237 W CA 1.731 59.108 57.345 0.053 0.000 1.297 237 W CB -0.447 29.126 29.460 0.188 0.000 1.140 237 W HN 0.285 nan 8.180 nan 0.000 0.507 238 I N 0.691 121.149 120.570 -0.186 0.000 2.151 238 I HA -0.358 3.811 4.170 -0.000 0.000 0.243 238 I C 2.154 178.023 176.117 -0.413 0.000 1.080 238 I CA 1.963 62.931 61.300 -0.553 0.000 1.339 238 I CB -0.719 36.856 38.000 -0.708 0.000 1.039 238 I HN -0.069 nan 8.210 nan 0.000 0.409 239 D N 0.403 120.738 120.400 -0.108 0.000 2.117 239 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 239 D C 2.391 178.590 176.300 -0.168 0.000 0.987 239 D CA 1.837 55.810 54.000 -0.045 0.000 0.829 239 D CB -0.184 40.672 40.800 0.092 0.000 0.961 239 D HN 0.364 nan 8.370 nan 0.000 0.460 240 S N -0.133 115.456 115.700 -0.184 0.000 2.402 240 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 240 S C 2.125 176.546 174.600 -0.298 0.000 1.021 240 S CA 0.839 58.931 58.200 -0.180 0.000 0.974 240 S CB -0.376 62.767 63.200 -0.095 0.000 0.800 240 S HN 0.075 nan 8.310 nan 0.000 0.484 241 V N 1.125 120.723 119.914 -0.526 0.000 2.488 241 V HA 0.056 4.176 4.120 -0.000 0.000 0.246 241 V C 2.209 177.835 176.094 -0.781 0.000 1.046 241 V CA 1.044 62.947 62.300 -0.662 0.000 1.053 241 V CB -0.624 30.620 31.823 -0.965 0.000 0.679 241 V HN 0.385 nan 8.190 nan 0.000 0.458 242 L N 0.044 120.814 121.223 -0.755 0.000 2.492 242 L HA 0.284 4.624 4.340 -0.000 0.000 0.223 242 L C 1.473 178.159 176.870 -0.308 0.000 1.132 242 L CA 0.542 54.952 54.840 -0.718 0.000 0.850 242 L CB -1.381 40.344 42.059 -0.556 0.000 0.966 242 L HN 0.270 nan 8.230 nan 0.000 0.454 243 A N 0.000 122.687 122.820 -0.222 0.000 2.254 243 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 243 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 243 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486