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 1dsu_1_A DATA FIRST_RESID 16 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NXGAHLcGGV LVAEQWVLSA AHcLEDGKVQ DATA SEQUENCE VLLGAHSLSQ PEPSKRLYDV LRAVPHPDSQ PDTIDHDLLL LQLSEKATLG DATA SEQUENCE XXPAVRPLWQ RVDDVAPGTL cDVAGWGIVN HAXGRRPDSL QHVLLPVLDR DATA SEQUENCE ATcNTHHDGA ITERLMcAES NRRDScKGDS GGPLVcGXXX XGVLEGVVTS 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 0.000 176.092 176.117 -0.042 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 L N 4.207 125.401 121.223 -0.048 0.000 2.307 17 L HA 0.715 5.009 4.340 -0.076 0.000 0.282 17 L C 1.249 178.087 176.870 -0.054 0.000 1.051 17 L CA 0.767 55.562 54.840 -0.075 0.000 0.804 17 L CB 1.421 43.413 42.059 -0.112 0.000 1.197 17 L HN 0.913 nan 8.230 nan 0.000 0.431 18 G N 2.146 110.915 108.800 -0.053 0.000 2.225 18 G HA2 -0.211 3.703 3.960 -0.076 0.000 0.267 18 G HA3 -0.211 3.703 3.960 -0.076 0.000 0.267 18 G C 0.509 175.369 174.900 -0.066 0.000 1.024 18 G CA 0.357 45.430 45.100 -0.044 0.000 0.784 18 G HN 1.063 nan 8.290 nan 0.000 0.507 19 G N -0.675 108.076 108.800 -0.082 0.000 2.583 19 G HA2 0.821 4.735 3.960 -0.076 0.000 0.280 19 G HA3 0.821 4.735 3.960 -0.076 0.000 0.280 19 G C 0.083 174.906 174.900 -0.128 0.000 1.376 19 G CA -0.239 44.779 45.100 -0.137 0.000 1.043 19 G HN 0.841 nan 8.290 nan 0.000 0.538 20 R N -0.290 120.104 120.500 -0.177 0.000 2.808 20 R HA 0.430 4.725 4.340 -0.076 0.000 0.272 20 R C -0.995 175.312 176.300 0.012 0.000 0.995 20 R CA -0.920 55.130 56.100 -0.083 0.000 0.917 20 R CB 1.208 31.460 30.300 -0.081 0.000 1.217 20 R HN 0.639 nan 8.270 nan 0.000 0.471 21 E N 1.223 121.453 120.200 0.050 0.000 2.415 21 E HA 0.303 4.607 4.350 -0.076 0.000 0.263 21 E C -0.362 176.345 176.600 0.178 0.000 0.995 21 E CA -0.141 56.311 56.400 0.087 0.000 0.915 21 E CB 0.816 30.561 29.700 0.076 0.000 0.951 21 E HN 0.608 nan 8.360 nan 0.000 0.449 22 A N 4.413 127.342 122.820 0.183 0.000 2.346 22 A HA 0.154 4.429 4.320 -0.076 0.000 0.252 22 A C -0.354 177.222 177.584 -0.014 0.000 1.089 22 A CA -0.475 51.591 52.037 0.049 0.000 0.797 22 A CB 0.363 19.304 19.000 -0.099 0.000 1.047 22 A HN 0.743 nan 8.150 nan 0.000 0.494 23 E N 0.683 120.788 120.200 -0.158 0.000 2.344 23 E HA 0.400 4.705 4.350 -0.076 0.000 0.270 23 E C 1.333 177.691 176.600 -0.404 0.000 1.021 23 E CA 0.674 56.950 56.400 -0.208 0.000 0.887 23 E CB 0.672 30.281 29.700 -0.153 0.000 0.997 23 E HN 0.786 nan 8.360 nan 0.000 0.429 24 A N 3.979 126.438 122.820 -0.602 0.000 1.792 24 A HA -0.343 3.931 4.320 -0.076 0.000 0.277 24 A C 0.799 177.887 177.584 -0.827 0.000 2.778 24 A CA 2.694 54.196 52.037 -0.892 0.000 0.839 24 A CB -0.788 18.028 19.000 -0.308 0.000 0.828 24 A HN 0.833 nan 8.150 nan 0.000 0.533 25 H N -3.510 115.422 119.070 -0.231 0.000 3.233 25 H HA 0.508 5.017 4.556 -0.079 0.000 0.232 25 H C 0.962 176.217 175.328 -0.121 0.000 1.322 25 H CA 0.244 56.222 56.048 -0.116 0.000 1.043 25 H CB 0.185 29.914 29.762 -0.054 0.000 2.572 25 H HN 0.526 nan 8.280 nan 0.000 0.597 26 A N 0.396 123.161 122.820 -0.091 0.000 2.168 26 A HA 0.053 4.328 4.320 -0.076 0.000 0.215 26 A C 1.253 178.762 177.584 -0.125 0.000 1.152 26 A CA 0.752 52.731 52.037 -0.095 0.000 0.716 26 A CB 0.007 18.928 19.000 -0.133 0.000 0.794 26 A HN 0.270 nan 8.150 nan 0.000 0.465 27 R N -0.279 120.088 120.500 -0.222 0.000 2.564 27 R HA 0.240 4.534 4.340 -0.076 0.000 0.282 27 R C -2.299 173.659 176.300 -0.570 0.000 1.573 27 R CA -1.489 54.300 56.100 -0.517 0.000 1.588 27 R CB 1.056 30.990 30.300 -0.610 0.000 1.154 27 R HN 0.140 nan 8.270 nan 0.000 0.606 28 P HA -0.126 nan 4.420 nan 0.000 0.234 28 P C 0.207 177.482 177.300 -0.041 0.000 1.167 28 P CA 0.868 63.919 63.100 -0.081 0.000 0.763 28 P CB 0.043 31.761 31.700 0.030 0.000 0.835 29 Y N -3.495 116.858 120.300 0.089 0.000 2.500 29 Y HA 0.414 4.941 4.550 -0.037 0.000 0.270 29 Y C 1.089 177.057 175.900 0.115 0.000 1.134 29 Y CA -1.045 57.111 58.100 0.094 0.000 1.293 29 Y CB -1.089 37.422 38.460 0.086 0.000 1.063 29 Y HN -0.248 nan 8.280 nan 0.000 0.534 30 M N 2.496 122.005 119.600 -0.152 0.000 2.268 30 M HA 0.441 4.875 4.480 -0.076 0.000 0.349 30 M C -0.356 176.089 176.300 0.240 0.000 1.485 30 M CA -0.658 54.667 55.300 0.042 0.000 1.094 30 M CB -0.182 32.328 32.600 -0.150 0.000 1.843 30 M HN 0.364 nan 8.290 nan 0.000 0.460 31 A N 3.598 126.607 122.820 0.315 0.000 2.413 31 A HA 0.780 5.054 4.320 -0.076 0.000 0.307 31 A C -0.911 176.904 177.584 0.385 0.000 1.087 31 A CA -0.733 51.488 52.037 0.306 0.000 0.750 31 A CB 1.580 20.697 19.000 0.194 0.000 1.296 31 A HN 0.697 nan 8.150 nan 0.000 0.423 32 S N 1.021 116.853 115.700 0.218 0.000 2.474 32 S HA 0.516 4.941 4.470 -0.076 0.000 0.321 32 S C -0.711 173.900 174.600 0.018 0.000 1.080 32 S CA -0.439 57.832 58.200 0.117 0.000 1.106 32 S CB 0.336 63.399 63.200 -0.229 0.000 0.984 32 S HN 0.771 nan 8.310 nan 0.000 0.464 33 V N 6.751 126.647 119.914 -0.031 0.000 2.432 33 V HA 0.362 4.436 4.120 -0.076 0.000 0.271 33 V C 0.240 176.244 176.094 -0.151 0.000 1.046 33 V CA -0.253 62.004 62.300 -0.071 0.000 0.945 33 V CB 0.960 32.744 31.823 -0.066 0.000 0.992 33 V HN 0.820 nan 8.190 nan 0.000 0.471 34 Q N 3.697 123.437 119.800 -0.100 0.000 2.351 34 Q HA 0.683 4.977 4.340 -0.076 0.000 0.273 34 Q C -1.302 174.652 176.000 -0.076 0.000 1.077 34 Q CA -1.059 54.681 55.803 -0.104 0.000 0.843 34 Q CB 3.081 31.771 28.738 -0.079 0.000 1.367 34 Q HN 0.534 nan 8.270 nan 0.000 0.449 35 L N 2.308 123.488 121.223 -0.071 0.000 2.372 35 L HA 0.344 4.638 4.340 -0.076 0.000 0.273 35 L C -0.871 175.975 176.870 -0.040 0.000 0.989 35 L CA 0.381 55.191 54.840 -0.051 0.000 0.841 35 L CB 0.616 42.645 42.059 -0.050 0.000 1.225 35 L HN 0.788 nan 8.230 nan 0.000 0.414 39 A N 0.411 123.206 122.820 -0.042 0.000 2.337 39 A HA 0.710 4.984 4.320 -0.076 0.000 0.329 39 A C -0.412 177.155 177.584 -0.029 0.000 1.146 39 A CA -0.663 51.357 52.037 -0.028 0.000 0.800 39 A CB 0.769 19.760 19.000 -0.015 0.000 1.220 39 A HN 0.602 nan 8.150 nan 0.000 0.472 40 H N 1.358 120.364 119.070 -0.106 0.000 2.964 40 H HA 0.248 4.757 4.556 -0.078 0.000 0.328 40 H C 0.424 175.727 175.328 -0.042 0.000 1.030 40 H CA 0.670 56.652 56.048 -0.111 0.000 1.445 40 H CB 0.627 30.302 29.762 -0.146 0.000 1.449 40 H HN 0.570 nan 8.280 nan 0.000 0.581 41 L N 3.903 124.765 121.223 -0.602 0.000 2.588 41 L HA 0.356 4.650 4.340 -0.076 0.000 0.194 41 L C -0.296 176.299 176.870 -0.457 0.000 1.070 41 L CA 0.742 55.367 54.840 -0.360 0.000 0.852 41 L CB 0.487 42.422 42.059 -0.206 0.000 1.199 41 L HN 0.679 nan 8.230 nan 0.000 0.486 42 c N -1.120 117.123 118.600 -0.595 0.000 3.291 42 c HA 0.785 5.310 4.570 -0.076 0.000 0.316 42 c C 0.527 174.569 174.090 -0.081 0.000 1.391 42 c CA -0.718 55.465 56.329 -0.244 0.000 1.394 42 c CB 0.948 43.383 42.510 -0.125 0.000 1.744 42 c HN 0.545 nan 8.230 nan 0.000 0.461 43 G N -0.303 108.611 108.800 0.189 0.000 2.557 43 G HA2 0.705 4.619 3.960 -0.076 0.000 0.292 43 G HA3 0.705 4.619 3.960 -0.076 0.000 0.292 43 G C -0.281 174.732 174.900 0.188 0.000 1.237 43 G CA 0.256 45.551 45.100 0.324 0.000 0.978 43 G HN 1.379 nan 8.290 nan 0.000 0.498 44 G N -2.616 106.317 108.800 0.221 0.000 2.646 44 G HA2 0.611 4.525 3.960 -0.076 0.000 0.291 44 G HA3 0.611 4.525 3.960 -0.076 0.000 0.291 44 G C -1.779 173.242 174.900 0.202 0.000 1.445 44 G CA 0.078 45.276 45.100 0.163 0.000 0.814 44 G HN 1.579 nan 8.290 nan 0.000 0.495 45 V N 1.003 121.021 119.914 0.173 0.000 2.577 45 V HA 0.719 4.793 4.120 -0.076 0.000 0.303 45 V C -0.822 175.371 176.094 0.165 0.000 1.042 45 V CA -0.999 61.433 62.300 0.221 0.000 0.872 45 V CB 1.324 33.272 31.823 0.208 0.000 0.998 45 V HN 1.028 nan 8.190 nan 0.000 0.423 46 L N 6.290 127.633 121.223 0.199 0.000 2.500 46 L HA 0.338 4.632 4.340 -0.076 0.000 0.272 46 L C 0.624 177.585 176.870 0.152 0.000 1.149 46 L CA 1.037 55.968 54.840 0.151 0.000 0.897 46 L CB 1.405 43.555 42.059 0.152 0.000 1.178 46 L HN 0.630 nan 8.230 nan 0.000 0.473 47 V N 4.976 124.962 119.914 0.120 0.000 3.645 47 V HA 0.625 4.699 4.120 -0.076 0.000 0.275 47 V C 0.602 176.811 176.094 0.192 0.000 1.356 47 V CA 0.776 63.147 62.300 0.120 0.000 1.051 47 V CB 0.344 32.117 31.823 -0.083 0.000 0.828 47 V HN 0.984 nan 8.190 nan 0.000 0.441 48 A N -0.951 121.979 122.820 0.183 0.000 2.557 48 A HA 0.562 4.836 4.320 -0.076 0.000 0.292 48 A C 0.375 178.045 177.584 0.144 0.000 1.139 48 A CA -0.145 52.013 52.037 0.202 0.000 0.665 48 A CB 0.579 19.741 19.000 0.271 0.000 1.285 48 A HN 0.110 nan 8.150 nan 0.000 0.433 49 E N -0.535 119.731 120.200 0.111 0.000 2.153 49 E HA -0.169 4.135 4.350 -0.076 0.000 0.194 49 E C 1.118 177.680 176.600 -0.062 0.000 0.988 49 E CA 1.520 57.934 56.400 0.024 0.000 0.811 49 E CB 0.180 29.894 29.700 0.023 0.000 0.746 49 E HN 0.552 nan 8.360 nan 0.000 0.466 50 Q N -0.917 118.859 119.800 -0.040 0.000 2.135 50 Q HA 0.099 4.394 4.340 -0.076 0.000 0.222 50 Q C -1.387 174.319 176.000 -0.491 0.000 0.808 50 Q CA -0.294 55.340 55.803 -0.281 0.000 1.049 50 Q CB 0.579 29.120 28.738 -0.328 0.000 1.168 50 Q HN 0.080 nan 8.270 nan 0.000 0.483 51 W N -0.225 121.018 121.300 -0.096 0.000 2.998 51 W HA 0.559 5.173 4.660 -0.077 0.000 0.335 51 W C -1.120 175.347 176.519 -0.087 0.000 1.110 51 W CA -0.705 56.580 57.345 -0.100 0.000 1.230 51 W CB 1.703 31.090 29.460 -0.123 0.000 1.405 51 W HN -0.308 nan 8.180 nan 0.000 0.493 52 V N 4.494 124.506 119.914 0.164 0.000 2.588 52 V HA 0.401 4.476 4.120 -0.076 0.000 0.304 52 V C -0.328 175.824 176.094 0.096 0.000 1.042 52 V CA -1.055 61.304 62.300 0.098 0.000 0.877 52 V CB 1.751 33.607 31.823 0.054 0.000 0.996 52 V HN 0.459 nan 8.190 nan 0.000 0.425 53 L N 3.463 124.719 121.223 0.055 0.000 2.312 53 L HA 0.676 4.970 4.340 -0.076 0.000 0.281 53 L C 0.277 177.178 176.870 0.052 0.000 1.070 53 L CA 0.537 55.393 54.840 0.028 0.000 0.805 53 L CB 1.698 43.739 42.059 -0.030 0.000 1.174 53 L HN 0.839 nan 8.230 nan 0.000 0.434 54 S N 2.034 117.760 115.700 0.044 0.000 2.790 54 S HA 0.777 5.201 4.470 -0.076 0.000 0.292 54 S C -1.264 173.331 174.600 -0.008 0.000 1.197 54 S CA -0.282 57.932 58.200 0.023 0.000 0.851 54 S CB 1.697 64.902 63.200 0.009 0.000 1.217 54 S HN 0.678 nan 8.310 nan 0.000 0.526 55 A N 0.704 123.480 122.820 -0.072 0.000 2.290 55 A HA 0.753 5.027 4.320 -0.076 0.000 0.310 55 A C 1.034 178.520 177.584 -0.163 0.000 1.202 55 A CA 0.149 52.103 52.037 -0.137 0.000 0.837 55 A CB 0.624 19.449 19.000 -0.291 0.000 1.139 55 A HN 1.240 nan 8.150 nan 0.000 0.509 56 A N 1.458 124.216 122.820 -0.103 0.000 1.933 56 A HA -0.174 4.100 4.320 -0.076 0.000 0.218 56 A C 1.832 179.380 177.584 -0.061 0.000 1.175 56 A CA 1.861 53.850 52.037 -0.079 0.000 0.628 56 A CB -1.100 17.847 19.000 -0.087 0.000 0.814 56 A HN 1.120 nan 8.150 nan 0.000 0.444 57 H N -1.675 117.361 119.070 -0.056 0.000 2.489 57 H HA -0.133 4.378 4.556 -0.076 0.000 0.293 57 H C 1.986 177.288 175.328 -0.043 0.000 1.066 57 H CA 1.400 57.412 56.048 -0.060 0.000 1.305 57 H CB -0.658 29.053 29.762 -0.084 0.000 1.386 57 H HN 0.433 nan 8.280 nan 0.000 0.551 58 c N 1.172 119.606 118.600 -0.276 0.000 2.462 58 c HA -0.084 4.441 4.570 -0.076 0.000 0.278 58 c C 2.931 176.976 174.090 -0.075 0.000 1.253 58 c CA 0.330 56.547 56.329 -0.186 0.000 1.713 58 c CB -0.844 41.532 42.510 -0.223 0.000 2.049 58 c HN 0.520 nan 8.230 nan 0.000 0.477 59 L N 0.548 121.731 121.223 -0.067 0.000 2.201 59 L HA 0.029 4.323 4.340 -0.076 0.000 0.212 59 L C 1.325 178.182 176.870 -0.022 0.000 1.105 59 L CA 1.507 56.323 54.840 -0.040 0.000 0.775 59 L CB -1.424 40.615 42.059 -0.033 0.000 0.913 59 L HN 0.347 nan 8.230 nan 0.000 0.440 60 E N 1.679 121.872 120.200 -0.011 0.000 1.896 60 E HA -0.020 4.284 4.350 -0.076 0.000 0.276 60 E C -0.406 176.197 176.600 0.004 0.000 1.171 60 E CA 0.307 56.707 56.400 -0.000 0.000 1.118 60 E CB -0.617 29.090 29.700 0.012 0.000 1.077 60 E HN 0.206 nan 8.360 nan 0.000 0.452 61 D N 1.409 121.802 120.400 -0.013 0.000 2.404 61 D HA 0.422 5.016 4.640 -0.076 0.000 0.267 61 D C 0.105 176.396 176.300 -0.014 0.000 1.194 61 D CA -0.106 53.887 54.000 -0.012 0.000 0.910 61 D CB 1.102 41.896 40.800 -0.010 0.000 1.090 61 D HN 0.446 nan 8.370 nan 0.000 0.511 62 G N 0.923 109.713 108.800 -0.016 0.000 2.335 62 G HA2 0.092 4.006 3.960 -0.076 0.000 0.291 62 G HA3 0.092 4.006 3.960 -0.076 0.000 0.291 62 G C -1.186 173.702 174.900 -0.021 0.000 1.261 62 G CA -0.855 44.234 45.100 -0.018 0.000 0.871 62 G HN 0.123 nan 8.290 nan 0.000 0.491 63 K N 0.586 120.972 120.400 -0.022 0.000 2.363 63 K HA 0.486 4.760 4.320 -0.076 0.000 0.289 63 K C -0.239 176.345 176.600 -0.028 0.000 1.063 63 K CA -0.179 56.093 56.287 -0.024 0.000 0.967 63 K CB 0.447 32.932 32.500 -0.025 0.000 0.987 63 K HN 0.264 nan 8.250 nan 0.000 0.473 64 V N 5.462 125.360 119.914 -0.027 0.000 2.432 64 V HA 0.190 4.265 4.120 -0.076 0.000 0.275 64 V C -0.066 176.014 176.094 -0.023 0.000 1.043 64 V CA -0.268 62.014 62.300 -0.030 0.000 0.925 64 V CB 1.233 33.039 31.823 -0.028 0.000 0.985 64 V HN 0.827 nan 8.190 nan 0.000 0.466 65 Q N 2.832 122.618 119.800 -0.023 0.000 2.495 65 Q HA 0.716 5.011 4.340 -0.076 0.000 0.287 65 Q C -1.684 174.320 176.000 0.007 0.000 1.078 65 Q CA -0.830 54.970 55.803 -0.004 0.000 0.793 65 Q CB 3.077 31.808 28.738 -0.013 0.000 1.459 65 Q HN 0.490 nan 8.270 nan 0.000 0.422 66 V N 1.837 121.783 119.914 0.053 0.000 2.487 66 V HA 0.382 4.456 4.120 -0.076 0.000 0.298 66 V C -1.149 175.019 176.094 0.123 0.000 1.028 66 V CA -0.715 61.629 62.300 0.073 0.000 0.860 66 V CB 1.658 33.527 31.823 0.075 0.000 0.991 66 V HN 0.534 nan 8.190 nan 0.000 0.427 67 L N 6.706 127.973 121.223 0.073 0.000 2.272 67 L HA 0.634 4.929 4.340 -0.076 0.000 0.289 67 L C -0.653 176.295 176.870 0.130 0.000 1.032 67 L CA 0.445 55.326 54.840 0.068 0.000 0.810 67 L CB 0.780 42.814 42.059 -0.042 0.000 1.205 67 L HN 0.531 nan 8.230 nan 0.000 0.422 68 L N 4.092 125.431 121.223 0.194 0.000 2.304 68 L HA 0.632 4.926 4.340 -0.076 0.000 0.268 68 L C 1.157 178.143 176.870 0.194 0.000 1.010 68 L CA -0.596 54.368 54.840 0.206 0.000 0.813 68 L CB 1.627 43.820 42.059 0.224 0.000 1.315 68 L HN 0.760 nan 8.230 nan 0.000 0.445 69 G N 0.863 109.784 108.800 0.202 0.000 2.203 69 G HA2 -0.200 3.714 3.960 -0.076 0.000 0.263 69 G HA3 -0.200 3.714 3.960 -0.076 0.000 0.263 69 G C 0.081 175.184 174.900 0.337 0.000 1.012 69 G CA 0.410 45.636 45.100 0.209 0.000 0.749 69 G HN 0.891 nan 8.290 nan 0.000 0.512 70 A N -1.309 121.723 122.820 0.353 0.000 2.294 70 A HA 0.860 5.134 4.320 -0.076 0.000 0.330 70 A C 0.593 178.421 177.584 0.407 0.000 1.133 70 A CA 0.433 52.688 52.037 0.362 0.000 0.836 70 A CB 1.073 20.183 19.000 0.183 0.000 1.190 70 A HN 0.573 nan 8.150 nan 0.000 0.492 71 H N 0.521 119.674 119.070 0.139 0.000 2.143 71 H HA 0.238 4.748 4.556 -0.077 0.000 0.238 71 H C 0.615 176.094 175.328 0.252 0.000 0.914 71 H CA 0.831 56.891 56.048 0.019 0.000 1.154 71 H CB 0.504 30.051 29.762 -0.359 0.000 1.359 71 H HN 0.637 nan 8.280 nan 0.000 0.493 72 S N 0.797 116.545 115.700 0.080 0.000 2.499 72 S HA 0.198 4.622 4.470 -0.076 0.000 0.279 72 S C 1.214 175.811 174.600 -0.005 0.000 1.219 72 S CA -0.601 57.607 58.200 0.014 0.000 1.062 72 S CB 0.986 64.207 63.200 0.035 0.000 0.978 72 S HN 0.397 nan 8.310 nan 0.000 0.489 73 L N 4.183 125.350 121.223 -0.093 0.000 2.240 73 L HA 0.023 4.318 4.340 -0.076 0.000 0.211 73 L C 2.440 179.245 176.870 -0.108 0.000 1.106 73 L CA 1.146 55.863 54.840 -0.205 0.000 0.793 73 L CB -0.281 41.581 42.059 -0.329 0.000 0.927 73 L HN 0.856 nan 8.230 nan 0.000 0.446 74 S N -2.847 112.817 115.700 -0.060 0.000 2.502 74 S HA 0.063 4.487 4.470 -0.076 0.000 0.215 74 S C 0.901 175.492 174.600 -0.014 0.000 1.009 74 S CA -0.371 57.807 58.200 -0.037 0.000 0.908 74 S CB 0.197 63.380 63.200 -0.028 0.000 0.801 74 S HN 0.251 nan 8.310 nan 0.000 0.505 75 Q N 2.423 122.224 119.800 0.002 0.000 2.235 75 Q HA 0.410 4.705 4.340 -0.076 0.000 0.250 75 Q C -2.765 173.252 176.000 0.029 0.000 0.909 75 Q CA -2.545 53.270 55.803 0.020 0.000 0.910 75 Q CB 1.299 30.060 28.738 0.037 0.000 1.223 75 Q HN 0.202 nan 8.270 nan 0.000 0.432 76 P HA 0.052 nan 4.420 nan 0.000 0.268 76 P C -1.330 176.000 177.300 0.051 0.000 1.204 76 P CA 0.340 63.457 63.100 0.027 0.000 0.768 76 P CB 0.576 32.286 31.700 0.016 0.000 0.842 77 E N 3.627 123.863 120.200 0.060 0.000 2.290 77 E HA 0.221 4.526 4.350 -0.076 0.000 0.274 77 E C -1.917 174.709 176.600 0.043 0.000 0.889 77 E CA -1.795 54.655 56.400 0.084 0.000 0.760 77 E CB 1.559 31.364 29.700 0.175 0.000 1.206 77 E HN 0.221 nan 8.360 nan 0.000 0.419 78 P HA -0.171 nan 4.420 nan 0.000 0.222 78 P C 1.031 178.318 177.300 -0.022 0.000 1.147 78 P CA 1.083 64.178 63.100 -0.008 0.000 0.790 78 P CB 0.195 31.886 31.700 -0.015 0.000 0.780 79 S N -2.053 113.620 115.700 -0.045 0.000 2.528 79 S HA 0.078 4.503 4.470 -0.076 0.000 0.219 79 S C 0.906 175.518 174.600 0.020 0.000 0.985 79 S CA -0.116 58.051 58.200 -0.055 0.000 0.914 79 S CB -0.541 62.542 63.200 -0.195 0.000 0.776 79 S HN 0.056 nan 8.310 nan 0.000 0.526 80 K N 1.965 122.393 120.400 0.046 0.000 2.412 80 K HA 0.254 4.529 4.320 -0.076 0.000 0.281 80 K C -0.099 176.510 176.600 0.014 0.000 1.027 80 K CA 0.250 56.573 56.287 0.059 0.000 0.989 80 K CB 0.338 32.869 32.500 0.052 0.000 0.935 80 K HN 0.094 nan 8.250 nan 0.000 0.475 81 R N 3.109 123.621 120.500 0.020 0.000 2.535 81 R HA 0.313 4.608 4.340 -0.076 0.000 0.274 81 R C -1.711 174.518 176.300 -0.119 0.000 1.090 81 R CA -1.003 55.043 56.100 -0.090 0.000 0.930 81 R CB 1.249 31.506 30.300 -0.072 0.000 1.223 81 R HN 0.340 nan 8.270 nan 0.000 0.441 82 L N 3.761 124.831 121.223 -0.255 0.000 2.309 82 L HA 0.522 4.816 4.340 -0.076 0.000 0.282 82 L C -1.183 175.454 176.870 -0.389 0.000 1.036 82 L CA -0.360 54.373 54.840 -0.177 0.000 0.806 82 L CB 0.913 42.898 42.059 -0.124 0.000 1.220 82 L HN 0.463 nan 8.230 nan 0.000 0.429 83 Y N 1.353 121.633 120.300 -0.033 0.000 2.499 83 Y HA 0.452 4.958 4.550 -0.072 0.000 0.347 83 Y C -0.187 175.683 175.900 -0.050 0.000 0.987 83 Y CA -1.087 56.987 58.100 -0.042 0.000 1.044 83 Y CB 1.542 39.974 38.460 -0.047 0.000 1.245 83 Y HN 0.510 nan 8.280 nan 0.000 0.461 84 D N 0.599 121.054 120.400 0.091 0.000 2.283 84 D HA 0.393 4.987 4.640 -0.076 0.000 0.248 84 D C -0.946 175.361 176.300 0.012 0.000 1.072 84 D CA -0.216 53.800 54.000 0.026 0.000 0.929 84 D CB 1.634 42.433 40.800 -0.002 0.000 1.182 84 D HN 0.142 nan 8.370 nan 0.000 0.433 85 V N 3.227 123.130 119.914 -0.018 0.000 2.348 85 V HA 0.029 4.103 4.120 -0.076 0.000 0.270 85 V C 0.958 177.014 176.094 -0.062 0.000 1.037 85 V CA -0.400 61.869 62.300 -0.052 0.000 0.872 85 V CB 1.344 33.143 31.823 -0.040 0.000 1.002 85 V HN 0.439 nan 8.190 nan 0.000 0.464 86 L N 5.152 126.316 121.223 -0.099 0.000 2.109 86 L HA 0.140 4.434 4.340 -0.076 0.000 0.207 86 L C 1.169 177.998 176.870 -0.067 0.000 1.086 86 L CA 1.459 56.247 54.840 -0.086 0.000 0.760 86 L CB -0.561 41.427 42.059 -0.117 0.000 0.910 86 L HN 0.854 nan 8.230 nan 0.000 0.437 87 R N -2.078 118.371 120.500 -0.084 0.000 2.712 87 R HA 0.710 5.004 4.340 -0.076 0.000 0.272 87 R C -1.623 174.679 176.300 0.003 0.000 1.032 87 R CA -0.513 55.571 56.100 -0.027 0.000 0.874 87 R CB 1.193 31.494 30.300 0.001 0.000 1.256 87 R HN -0.186 nan 8.270 nan 0.000 0.468 88 A N 1.469 124.319 122.820 0.049 0.000 2.335 88 A HA 0.593 4.867 4.320 -0.076 0.000 0.304 88 A C -1.020 176.641 177.584 0.127 0.000 1.118 88 A CA -0.776 51.313 52.037 0.087 0.000 0.757 88 A CB 1.748 20.775 19.000 0.045 0.000 1.188 88 A HN 0.380 nan 8.150 nan 0.000 0.460 89 V N 5.156 125.192 119.914 0.203 0.000 2.311 89 V HA 0.361 4.435 4.120 -0.076 0.000 0.275 89 V C -2.152 174.152 176.094 0.350 0.000 1.022 89 V CA -1.492 60.953 62.300 0.243 0.000 0.830 89 V CB 0.883 32.850 31.823 0.240 0.000 1.012 89 V HN 0.792 nan 8.190 nan 0.000 0.452 90 P HA 0.282 nan 4.420 nan 0.000 0.274 90 P C -0.683 176.597 177.300 -0.033 0.000 1.260 90 P CA -0.104 62.976 63.100 -0.033 0.000 0.793 90 P CB 0.479 32.086 31.700 -0.154 0.000 1.048 91 H N -2.168 116.580 119.070 -0.535 0.000 2.585 91 H HA 0.443 4.953 4.556 -0.076 0.000 0.338 91 H C -1.795 173.278 175.328 -0.424 0.000 1.295 91 H CA -2.012 53.388 56.048 -1.080 0.000 1.356 91 H CB -1.386 27.302 29.762 -1.790 0.000 1.736 91 H HN 0.125 nan 8.280 nan 0.000 0.629 92 P HA -0.139 nan 4.420 nan 0.000 0.215 92 P C 0.036 177.346 177.300 0.017 0.000 1.153 92 P CA 1.448 64.538 63.100 -0.017 0.000 0.853 92 P CB 0.242 31.942 31.700 0.001 0.000 0.788 93 D N -0.549 119.909 120.400 0.097 0.000 2.615 93 D HA 0.121 4.715 4.640 -0.076 0.000 0.236 93 D C -0.292 176.046 176.300 0.063 0.000 1.233 93 D CA 0.097 54.139 54.000 0.070 0.000 0.829 93 D CB 0.207 41.047 40.800 0.067 0.000 1.024 93 D HN 0.141 nan 8.370 nan 0.000 0.490 94 S N 0.760 116.437 115.700 -0.037 0.000 2.499 94 S HA 0.326 4.750 4.470 -0.076 0.000 0.275 94 S C 0.249 174.809 174.600 -0.067 0.000 1.257 94 S CA -0.334 57.795 58.200 -0.119 0.000 1.050 94 S CB 2.533 65.521 63.200 -0.353 0.000 0.937 94 S HN 0.268 nan 8.310 nan 0.000 0.490 95 Q N 1.420 121.197 119.800 -0.038 0.000 3.078 95 Q HA 0.371 4.665 4.340 -0.076 0.000 0.348 95 Q C -1.884 174.101 176.000 -0.025 0.000 0.861 95 Q CA -1.645 54.142 55.803 -0.027 0.000 0.822 95 Q CB 0.794 29.526 28.738 -0.011 0.000 1.395 95 Q HN 0.298 nan 8.270 nan 0.000 0.497 96 P HA -0.152 nan 4.420 nan 0.000 0.213 96 P C 0.097 177.385 177.300 -0.020 0.000 1.170 96 P CA 1.935 65.023 63.100 -0.019 0.000 0.893 96 P CB -0.175 31.516 31.700 -0.014 0.000 0.784 97 D N -1.258 119.135 120.400 -0.013 0.000 2.363 97 D HA -0.074 4.520 4.640 -0.076 0.000 0.226 97 D C 1.060 177.358 176.300 -0.002 0.000 1.020 97 D CA 1.035 55.030 54.000 -0.009 0.000 0.892 97 D CB -1.119 39.681 40.800 -0.000 0.000 0.900 97 D HN 0.257 nan 8.370 nan 0.000 0.531 98 T N -2.989 111.565 114.554 0.001 0.000 3.044 98 T HA 0.175 4.480 4.350 -0.076 0.000 0.260 98 T C 1.553 176.262 174.700 0.014 0.000 1.019 98 T CA -0.545 61.572 62.100 0.027 0.000 0.921 98 T CB -0.432 68.470 68.868 0.057 0.000 1.053 98 T HN 0.264 nan 8.240 nan 0.000 0.533 99 I N 1.275 121.830 120.570 -0.024 0.000 2.614 99 I HA -0.085 4.039 4.170 -0.076 0.000 0.258 99 I C 1.381 177.469 176.117 -0.049 0.000 1.189 99 I CA 1.319 62.598 61.300 -0.034 0.000 1.462 99 I CB -0.059 37.919 38.000 -0.037 0.000 1.092 99 I HN 0.112 nan 8.210 nan 0.000 0.442 100 D N 0.035 120.333 120.400 -0.169 0.000 2.144 100 D HA -0.160 4.435 4.640 -0.076 0.000 0.199 100 D C 0.922 176.944 176.300 -0.464 0.000 0.984 100 D CA 1.221 54.965 54.000 -0.427 0.000 0.834 100 D CB 0.118 40.472 40.800 -0.744 0.000 0.955 100 D HN 0.435 nan 8.370 nan 0.000 0.465 101 H N -0.315 118.788 119.070 0.056 0.000 2.505 101 H HA 0.297 4.807 4.556 -0.077 0.000 0.260 101 H C -0.665 174.698 175.328 0.059 0.000 1.168 101 H CA -0.332 55.749 56.048 0.055 0.000 0.945 101 H CB 0.028 29.802 29.762 0.021 0.000 1.800 101 H HN 0.033 nan 8.280 nan 0.000 0.586 102 D N 0.811 121.278 120.400 0.111 0.000 2.217 102 D HA 0.378 4.973 4.640 -0.076 0.000 0.248 102 D C 0.412 176.725 176.300 0.022 0.000 1.008 102 D CA -0.426 53.629 54.000 0.092 0.000 0.914 102 D CB 2.313 43.106 40.800 -0.012 0.000 1.182 102 D HN 0.101 nan 8.370 nan 0.000 0.451 103 L N 1.085 122.321 121.223 0.021 0.000 2.334 103 L HA 0.580 4.874 4.340 -0.076 0.000 0.270 103 L C -0.867 176.001 176.870 -0.004 0.000 1.018 103 L CA -0.970 53.854 54.840 -0.027 0.000 0.811 103 L CB 1.217 43.215 42.059 -0.102 0.000 1.271 103 L HN 0.070 nan 8.230 nan 0.000 0.443 104 L N 1.919 123.198 121.223 0.093 0.000 2.493 104 L HA 0.473 4.768 4.340 -0.076 0.000 0.265 104 L C -1.033 175.945 176.870 0.179 0.000 0.954 104 L CA -0.021 54.904 54.840 0.141 0.000 0.844 104 L CB 2.052 44.134 42.059 0.039 0.000 1.302 104 L HN 0.361 nan 8.230 nan 0.000 0.405 105 L N 5.015 126.378 121.223 0.232 0.000 2.265 105 L HA 0.463 4.757 4.340 -0.076 0.000 0.289 105 L C -1.029 176.019 176.870 0.297 0.000 1.033 105 L CA -0.737 54.211 54.840 0.180 0.000 0.814 105 L CB 1.242 43.254 42.059 -0.078 0.000 1.203 105 L HN 0.399 nan 8.230 nan 0.000 0.423 106 L N 4.259 125.624 121.223 0.237 0.000 2.275 106 L HA 0.353 4.647 4.340 -0.076 0.000 0.288 106 L C 0.094 176.914 176.870 -0.083 0.000 1.046 106 L CA 0.235 55.128 54.840 0.089 0.000 0.805 106 L CB 1.319 43.394 42.059 0.027 0.000 1.193 106 L HN 0.529 nan 8.230 nan 0.000 0.426 107 Q N 3.457 123.029 119.800 -0.379 0.000 2.340 107 Q HA 0.479 4.774 4.340 -0.076 0.000 0.259 107 Q C -0.880 174.824 176.000 -0.494 0.000 0.964 107 Q CA -0.570 54.678 55.803 -0.925 0.000 0.900 107 Q CB 0.966 28.995 28.738 -1.180 0.000 1.228 107 Q HN 0.572 nan 8.270 nan 0.000 0.449 108 L N 2.002 122.945 121.223 -0.467 0.000 2.464 108 L HA 0.059 4.353 4.340 -0.076 0.000 0.264 108 L C 1.673 178.423 176.870 -0.200 0.000 1.199 108 L CA -0.037 54.646 54.840 -0.262 0.000 0.818 108 L CB 0.724 42.590 42.059 -0.322 0.000 1.102 108 L HN 0.840 nan 8.230 nan 0.000 0.473 109 S N -0.142 115.523 115.700 -0.058 0.000 2.442 109 S HA -0.097 4.327 4.470 -0.076 0.000 0.236 109 S C 0.341 174.927 174.600 -0.023 0.000 1.007 109 S CA 0.795 58.978 58.200 -0.029 0.000 0.965 109 S CB -0.417 62.798 63.200 0.025 0.000 0.773 109 S HN 0.810 nan 8.310 nan 0.000 0.504 110 E N -0.640 119.556 120.200 -0.007 0.000 2.449 110 E HA 0.425 4.730 4.350 -0.076 0.000 0.278 110 E C -1.704 174.851 176.600 -0.075 0.000 1.059 110 E CA -1.336 55.059 56.400 -0.009 0.000 0.854 110 E CB 0.569 30.311 29.700 0.071 0.000 1.465 110 E HN -0.102 nan 8.360 nan 0.000 0.462 111 K N 0.562 120.933 120.400 -0.050 0.000 2.368 111 K HA 0.379 4.653 4.320 -0.076 0.000 0.282 111 K C -0.186 176.368 176.600 -0.075 0.000 1.035 111 K CA 0.041 56.282 56.287 -0.076 0.000 0.973 111 K CB 1.048 33.535 32.500 -0.022 0.000 0.957 111 K HN 0.537 nan 8.250 nan 0.000 0.474 112 A N 2.928 125.624 122.820 -0.207 0.000 2.462 112 A HA 0.062 4.336 4.320 -0.076 0.000 0.243 112 A C 0.069 177.654 177.584 0.001 0.000 1.076 112 A CA 0.023 51.918 52.037 -0.236 0.000 0.773 112 A CB 0.143 18.940 19.000 -0.337 0.000 1.010 112 A HN 0.647 nan 8.150 nan 0.000 0.493 113 T N 4.175 118.802 114.554 0.123 0.000 2.738 113 T HA 0.396 4.700 4.350 -0.076 0.000 0.293 113 T C 0.260 175.003 174.700 0.072 0.000 0.913 113 T CA 0.236 62.395 62.100 0.098 0.000 1.103 113 T CB -0.572 68.367 68.868 0.119 0.000 0.880 113 T HN 0.404 nan 8.240 nan 0.000 0.526 114 L N 2.696 123.947 121.223 0.047 0.000 2.421 114 L HA 0.859 5.153 4.340 -0.076 0.000 0.263 114 L C 0.980 177.870 176.870 0.034 0.000 1.122 114 L CA -0.693 54.173 54.840 0.042 0.000 0.804 114 L CB 0.857 42.940 42.059 0.039 0.000 1.150 114 L HN 0.754 nan 8.230 nan 0.000 0.457 119 A N 0.202 123.002 122.820 -0.033 0.000 2.431 119 A HA 0.578 4.852 4.320 -0.076 0.000 0.239 119 A C 0.118 177.721 177.584 0.032 0.000 1.230 119 A CA 0.315 52.329 52.037 -0.039 0.000 0.928 119 A CB 0.675 19.530 19.000 -0.242 0.000 1.006 119 A HN 0.017 nan 8.150 nan 0.000 0.520 120 V N 0.399 120.336 119.914 0.039 0.000 2.509 120 V HA 0.528 4.602 4.120 -0.076 0.000 0.289 120 V C -0.673 175.464 176.094 0.071 0.000 1.026 120 V CA -0.471 61.870 62.300 0.067 0.000 0.872 120 V CB 1.294 33.160 31.823 0.072 0.000 1.017 120 V HN 0.438 nan 8.190 nan 0.000 0.436 121 R N 4.550 125.109 120.500 0.099 0.000 2.522 121 R HA 0.464 4.758 4.340 -0.076 0.000 0.273 121 R C -3.010 173.392 176.300 0.170 0.000 1.133 121 R CA -1.590 54.579 56.100 0.115 0.000 0.969 121 R CB 3.534 33.901 30.300 0.111 0.000 1.235 121 R HN 0.386 nan 8.270 nan 0.000 0.433 122 P HA 0.030 nan 4.420 nan 0.000 0.269 122 P C -0.818 176.583 177.300 0.169 0.000 1.217 122 P CA -0.299 62.904 63.100 0.172 0.000 0.783 122 P CB 0.716 32.507 31.700 0.151 0.000 0.898 123 L N 1.560 122.867 121.223 0.140 0.000 2.818 123 L HA 0.818 5.112 4.340 -0.076 0.000 0.230 123 L C -1.148 175.779 176.870 0.095 0.000 2.013 123 L CA -0.102 54.748 54.840 0.017 0.000 2.420 123 L CB 0.588 42.459 42.059 -0.314 0.000 2.612 123 L HN 0.671 nan 8.230 nan 0.000 0.595 124 W N -0.849 120.424 121.300 -0.045 0.000 3.074 124 W HA 0.605 5.244 4.660 -0.036 0.000 0.332 124 W C -1.363 175.143 176.519 -0.022 0.000 1.253 124 W CA -0.805 56.519 57.345 -0.035 0.000 1.180 124 W CB 0.323 29.775 29.460 -0.013 0.000 1.445 124 W HN 0.523 nan 8.180 nan 0.000 0.573 125 Q N 2.680 122.566 119.800 0.144 0.000 2.297 125 Q HA 0.255 4.549 4.340 -0.076 0.000 0.267 125 Q C 1.017 177.061 176.000 0.072 0.000 1.006 125 Q CA 0.396 56.223 55.803 0.041 0.000 0.896 125 Q CB 0.960 29.743 28.738 0.074 0.000 1.186 125 Q HN 0.619 nan 8.270 nan 0.000 0.392 126 R N 1.962 122.430 120.500 -0.053 0.000 2.437 126 R HA 0.313 4.607 4.340 -0.076 0.000 0.257 126 R C -0.684 175.619 176.300 0.005 0.000 0.927 126 R CA -0.252 55.841 56.100 -0.012 0.000 1.078 126 R CB 0.431 30.654 30.300 -0.129 0.000 1.161 126 R HN 0.308 nan 8.270 nan 0.000 0.529 127 V N 2.577 122.489 119.914 -0.004 0.000 2.350 127 V HA 0.120 4.194 4.120 -0.076 0.000 0.276 127 V C -0.515 175.584 176.094 0.008 0.000 1.028 127 V CA -0.776 61.521 62.300 -0.005 0.000 0.860 127 V CB 1.406 33.219 31.823 -0.018 0.000 0.990 127 V HN 0.138 nan 8.190 nan 0.000 0.453 128 D N 4.015 124.418 120.400 0.005 0.000 2.358 128 D HA 0.135 4.730 4.640 -0.076 0.000 0.258 128 D C -0.515 175.782 176.300 -0.004 0.000 1.223 128 D CA 0.264 54.265 54.000 0.000 0.000 0.886 128 D CB 0.664 41.455 40.800 -0.015 0.000 1.120 128 D HN 0.472 nan 8.370 nan 0.000 0.482 129 D N 1.963 122.365 120.400 0.004 0.000 2.342 129 D HA 0.228 4.822 4.640 -0.076 0.000 0.243 129 D C -0.179 176.126 176.300 0.007 0.000 1.019 129 D CA -0.601 53.405 54.000 0.009 0.000 0.864 129 D CB 2.294 43.099 40.800 0.008 0.000 1.315 129 D HN 0.067 nan 8.370 nan 0.000 0.468 130 V N 1.599 121.519 119.914 0.010 0.000 2.637 130 V HA 0.255 4.329 4.120 -0.076 0.000 0.296 130 V C 0.822 176.919 176.094 0.004 0.000 1.046 130 V CA -0.533 61.770 62.300 0.004 0.000 1.066 130 V CB 0.900 32.724 31.823 0.001 0.000 0.968 130 V HN 0.678 nan 8.190 nan 0.000 0.483 131 A N 8.276 131.097 122.820 0.001 0.000 2.511 131 A HA 0.433 4.707 4.320 -0.076 0.000 0.242 131 A C -2.030 175.557 177.584 0.004 0.000 1.069 131 A CA -0.942 51.096 52.037 0.002 0.000 0.763 131 A CB -0.436 18.564 19.000 0.000 0.000 1.001 131 A HN 0.709 nan 8.150 nan 0.000 0.498 132 P HA 0.233 nan 4.420 nan 0.000 0.267 132 P C 1.069 178.374 177.300 0.008 0.000 1.200 132 P CA 1.518 64.624 63.100 0.011 0.000 0.772 132 P CB 0.580 32.287 31.700 0.011 0.000 0.855 133 G N 1.111 109.918 108.800 0.011 0.000 2.225 133 G HA2 -0.230 3.684 3.960 -0.076 0.000 0.254 133 G HA3 -0.230 3.684 3.960 -0.076 0.000 0.254 133 G C 0.288 175.190 174.900 0.004 0.000 0.988 133 G CA 0.258 45.363 45.100 0.009 0.000 0.625 133 G HN 0.656 nan 8.290 nan 0.000 0.527 134 T N 3.042 117.597 114.554 0.001 0.000 2.928 134 T HA 0.446 4.750 4.350 -0.076 0.000 0.305 134 T C 0.484 175.179 174.700 -0.008 0.000 1.035 134 T CA -0.015 62.083 62.100 -0.004 0.000 1.145 134 T CB 1.209 70.073 68.868 -0.008 0.000 0.963 134 T HN 0.162 nan 8.240 nan 0.000 0.545 135 L N 3.578 124.798 121.223 -0.006 0.000 2.278 135 L HA 0.326 4.620 4.340 -0.076 0.000 0.287 135 L C 0.110 176.973 176.870 -0.012 0.000 1.072 135 L CA -0.114 54.722 54.840 -0.006 0.000 0.819 135 L CB 0.204 42.265 42.059 0.004 0.000 1.176 135 L HN 0.841 nan 8.230 nan 0.000 0.435 136 c N 2.194 120.777 118.600 -0.028 0.000 2.493 136 c HA 0.444 4.968 4.570 -0.076 0.000 0.326 136 c C 0.321 174.397 174.090 -0.024 0.000 1.200 136 c CA -1.021 55.284 56.329 -0.040 0.000 1.739 136 c CB 2.133 44.587 42.510 -0.093 0.000 2.300 136 c HN 0.741 nan 8.230 nan 0.000 0.500 137 D N 0.812 121.217 120.400 0.007 0.000 2.233 137 D HA 0.581 5.175 4.640 -0.076 0.000 0.240 137 D C -0.920 175.412 176.300 0.053 0.000 1.074 137 D CA 0.017 54.054 54.000 0.062 0.000 0.838 137 D CB 1.068 41.933 40.800 0.108 0.000 1.124 137 D HN 0.302 nan 8.370 nan 0.000 0.475 138 V N 2.856 122.808 119.914 0.063 0.000 2.448 138 V HA 0.817 4.891 4.120 -0.076 0.000 0.295 138 V C 0.157 176.310 176.094 0.098 0.000 1.025 138 V CA -0.736 61.610 62.300 0.077 0.000 0.859 138 V CB 1.114 32.985 31.823 0.080 0.000 0.988 138 V HN 0.751 nan 8.190 nan 0.000 0.431 139 A N 3.188 126.058 122.820 0.084 0.000 2.384 139 A HA 1.081 5.355 4.320 -0.076 0.000 0.312 139 A C 0.038 177.593 177.584 -0.047 0.000 1.113 139 A CA -0.126 51.913 52.037 0.003 0.000 0.779 139 A CB 2.121 21.085 19.000 -0.059 0.000 1.307 139 A HN 1.596 nan 8.150 nan 0.000 0.436 140 G N -1.259 107.424 108.800 -0.194 0.000 2.338 140 G HA2 0.409 4.323 3.960 -0.076 0.000 0.295 140 G HA3 0.409 4.323 3.960 -0.076 0.000 0.295 140 G C -1.062 173.669 174.900 -0.281 0.000 1.461 140 G CA -0.563 44.449 45.100 -0.148 0.000 0.817 140 G HN 0.710 nan 8.290 nan 0.000 0.556 141 W N 1.334 122.543 121.300 -0.152 0.000 2.862 141 W HA 0.416 5.031 4.660 -0.076 0.000 0.426 141 W C 0.916 177.276 176.519 -0.265 0.000 0.950 141 W CA -0.203 56.954 57.345 -0.313 0.000 2.150 141 W CB 1.073 30.144 29.460 -0.649 0.000 1.161 141 W HN 0.821 nan 8.180 nan 0.000 0.696 142 G N 0.596 109.447 108.800 0.086 0.000 2.563 142 G HA2 0.321 4.235 3.960 -0.076 0.000 0.283 142 G HA3 0.321 4.235 3.960 -0.076 0.000 0.283 142 G C -0.326 174.608 174.900 0.056 0.000 1.309 142 G CA -0.647 44.520 45.100 0.113 0.000 1.022 142 G HN -0.138 nan 8.290 nan 0.000 0.501 143 I N -0.761 119.840 120.570 0.053 0.000 2.845 143 I HA -0.064 4.060 4.170 -0.076 0.000 0.296 143 I C 1.329 177.436 176.117 -0.018 0.000 1.216 143 I CA 0.445 61.755 61.300 0.017 0.000 1.438 143 I CB 1.595 39.602 38.000 0.013 0.000 1.342 143 I HN 0.062 nan 8.210 nan 0.000 0.577 144 V N 6.138 126.037 119.914 -0.025 0.000 3.644 144 V HA 0.173 4.248 4.120 -0.076 0.000 0.267 144 V C -0.106 175.947 176.094 -0.068 0.000 1.277 144 V CA 0.567 62.842 62.300 -0.042 0.000 1.096 144 V CB -0.622 31.187 31.823 -0.024 0.000 0.828 144 V HN 1.000 nan 8.190 nan 0.000 0.446 145 N N -2.793 115.863 118.700 -0.074 0.000 2.732 145 N HA 0.213 4.907 4.740 -0.076 0.000 0.259 145 N C 0.051 175.502 175.510 -0.098 0.000 1.402 145 N CA -0.644 52.350 53.050 -0.092 0.000 0.829 145 N CB 0.607 39.090 38.487 -0.007 0.000 1.495 145 N HN -0.005 nan 8.380 nan 0.000 0.511 146 H N -0.822 118.256 119.070 0.014 0.000 2.524 146 H HA 0.365 4.876 4.556 -0.076 0.000 0.282 146 H C 0.797 176.133 175.328 0.014 0.000 1.016 146 H CA 1.157 57.214 56.048 0.014 0.000 1.270 146 H CB 0.035 29.803 29.762 0.010 0.000 1.394 146 H HN 0.717 nan 8.280 nan 0.000 0.568 150 R N 1.515 122.026 120.500 0.018 0.000 2.458 150 R HA 0.254 4.548 4.340 -0.076 0.000 0.303 150 R C -0.145 176.164 176.300 0.015 0.000 1.013 150 R CA -0.009 56.100 56.100 0.014 0.000 1.026 150 R CB 0.304 30.610 30.300 0.009 0.000 0.948 150 R HN -0.010 nan 8.270 nan 0.000 0.417 151 R N 5.556 126.068 120.500 0.019 0.000 2.265 151 R HA 0.314 4.608 4.340 -0.076 0.000 0.319 151 R C -2.071 174.241 176.300 0.020 0.000 1.006 151 R CA -1.755 54.360 56.100 0.025 0.000 0.880 151 R CB 1.394 31.712 30.300 0.029 0.000 1.077 151 R HN 0.589 nan 8.270 nan 0.000 0.454 152 P HA 0.174 nan 4.420 nan 0.000 0.278 152 P C -0.117 177.216 177.300 0.055 0.000 1.258 152 P CA -0.363 62.755 63.100 0.030 0.000 0.811 152 P CB 0.972 32.688 31.700 0.027 0.000 1.063 153 D N -0.668 119.754 120.400 0.036 0.000 2.338 153 D HA 0.008 4.602 4.640 -0.076 0.000 0.224 153 D C 0.090 176.434 176.300 0.074 0.000 0.967 153 D CA 0.824 54.841 54.000 0.028 0.000 0.896 153 D CB 0.315 41.113 40.800 -0.004 0.000 1.028 153 D HN 0.212 nan 8.370 nan 0.000 0.493 154 S N 0.065 115.754 115.700 -0.018 0.000 2.616 154 S HA 0.347 4.771 4.470 -0.076 0.000 0.277 154 S C -0.576 173.867 174.600 -0.262 0.000 1.234 154 S CA -0.762 57.293 58.200 -0.241 0.000 1.028 154 S CB 1.414 64.388 63.200 -0.375 0.000 0.988 154 S HN 0.267 nan 8.310 nan 0.000 0.522 155 L N 3.597 124.485 121.223 -0.557 0.000 2.513 155 L HA 0.124 4.418 4.340 -0.076 0.000 0.272 155 L C 0.046 176.694 176.870 -0.370 0.000 1.187 155 L CA 0.954 55.304 54.840 -0.816 0.000 0.895 155 L CB 0.124 41.748 42.059 -0.725 0.000 1.147 155 L HN 0.528 nan 8.230 nan 0.000 0.483 156 Q N 3.967 123.561 119.800 -0.344 0.000 2.240 156 Q HA 0.523 4.817 4.340 -0.076 0.000 0.260 156 Q C -1.065 174.919 176.000 -0.028 0.000 1.018 156 Q CA -0.612 55.121 55.803 -0.117 0.000 0.898 156 Q CB 2.150 30.823 28.738 -0.108 0.000 1.301 156 Q HN 0.935 nan 8.270 nan 0.000 0.469 157 H N -3.034 115.971 119.070 -0.108 0.000 3.037 157 H HA 0.699 5.210 4.556 -0.075 0.000 0.336 157 H C -1.455 173.850 175.328 -0.038 0.000 1.323 157 H CA -0.949 55.055 56.048 -0.073 0.000 1.159 157 H CB 0.779 30.498 29.762 -0.071 0.000 1.882 157 H HN 0.389 nan 8.280 nan 0.000 0.535 158 V N 0.470 120.264 119.914 -0.200 0.000 3.087 158 V HA 0.516 4.591 4.120 -0.076 0.000 0.306 158 V C -1.205 174.857 176.094 -0.054 0.000 1.187 158 V CA -1.081 61.086 62.300 -0.220 0.000 0.999 158 V CB 1.868 33.626 31.823 -0.108 0.000 1.049 158 V HN 0.689 nan 8.190 nan 0.000 0.431 159 L N 3.202 124.392 121.223 -0.054 0.000 2.257 159 L HA 0.656 4.950 4.340 -0.076 0.000 0.290 159 L C -0.525 176.338 176.870 -0.011 0.000 1.044 159 L CA 0.115 54.954 54.840 -0.002 0.000 0.810 159 L CB 0.929 42.994 42.059 0.010 0.000 1.193 159 L HN 0.596 nan 8.230 nan 0.000 0.425 160 L N 6.575 127.792 121.223 -0.011 0.000 2.356 160 L HA 0.566 4.861 4.340 -0.076 0.000 0.277 160 L C -2.237 174.625 176.870 -0.012 0.000 0.996 160 L CA -1.915 52.921 54.840 -0.006 0.000 0.822 160 L CB 2.058 44.115 42.059 -0.002 0.000 1.256 160 L HN 0.389 nan 8.230 nan 0.000 0.413 161 P HA 0.098 nan 4.420 nan 0.000 0.276 161 P C -0.345 176.961 177.300 0.011 0.000 1.230 161 P CA -0.265 62.839 63.100 0.006 0.000 0.776 161 P CB 0.941 32.651 31.700 0.016 0.000 0.888 162 V N 4.581 124.496 119.914 0.001 0.000 2.655 162 V HA 0.024 4.098 4.120 -0.076 0.000 0.300 162 V C 0.879 176.995 176.094 0.036 0.000 1.044 162 V CA 0.009 62.317 62.300 0.013 0.000 1.095 162 V CB 0.308 32.132 31.823 0.001 0.000 0.952 162 V HN 0.449 nan 8.190 nan 0.000 0.485 163 L N 5.183 126.443 121.223 0.062 0.000 2.295 163 L HA 0.414 4.709 4.340 -0.076 0.000 0.285 163 L C 0.395 177.300 176.870 0.058 0.000 1.035 163 L CA -0.524 54.357 54.840 0.069 0.000 0.806 163 L CB 1.530 43.655 42.059 0.109 0.000 1.214 163 L HN 0.838 nan 8.230 nan 0.000 0.426 164 D N 4.699 125.121 120.400 0.037 0.000 2.414 164 D HA -0.066 4.528 4.640 -0.076 0.000 0.242 164 D C 0.796 177.113 176.300 0.028 0.000 1.129 164 D CA -0.299 53.716 54.000 0.025 0.000 0.885 164 D CB 1.161 41.967 40.800 0.010 0.000 1.198 164 D HN 0.577 nan 8.370 nan 0.000 0.437 165 R N 2.450 122.967 120.500 0.028 0.000 2.105 165 R HA -0.190 4.104 4.340 -0.076 0.000 0.239 165 R C 2.104 178.413 176.300 0.016 0.000 1.135 165 R CA 1.720 57.837 56.100 0.029 0.000 0.967 165 R CB -0.357 29.955 30.300 0.020 0.000 0.861 165 R HN 0.663 nan 8.270 nan 0.000 0.442 166 A N -0.245 122.576 122.820 0.001 0.000 1.865 166 A HA -0.170 4.104 4.320 -0.076 0.000 0.217 166 A C 2.176 179.737 177.584 -0.038 0.000 1.191 166 A CA 2.155 54.184 52.037 -0.014 0.000 0.623 166 A CB -1.008 17.982 19.000 -0.017 0.000 0.826 166 A HN 0.434 nan 8.150 nan 0.000 0.444 167 T N -1.378 113.144 114.554 -0.053 0.000 2.821 167 T HA -0.164 4.140 4.350 -0.076 0.000 0.267 167 T C 1.868 176.468 174.700 -0.166 0.000 1.046 167 T CA 1.334 63.354 62.100 -0.133 0.000 1.139 167 T CB -0.673 68.128 68.868 -0.112 0.000 0.871 167 T HN 0.576 nan 8.240 nan 0.000 0.454 168 c N 1.785 120.378 118.600 -0.011 0.000 2.432 168 c HA 0.075 4.599 4.570 -0.076 0.000 0.280 168 c C 1.435 175.605 174.090 0.134 0.000 1.353 168 c CA 0.155 56.554 56.329 0.117 0.000 1.766 168 c CB -1.569 41.040 42.510 0.165 0.000 1.924 168 c HN 0.482 nan 8.230 nan 0.000 0.509 169 N N 0.580 119.316 118.700 0.060 0.000 3.245 169 N HA 0.068 4.762 4.740 -0.076 0.000 0.296 169 N C 1.096 176.628 175.510 0.036 0.000 1.254 169 N CA 0.504 53.595 53.050 0.067 0.000 1.190 169 N CB 0.271 38.780 38.487 0.037 0.000 1.460 169 N HN 0.618 nan 8.380 nan 0.000 0.538 170 T N -2.711 111.897 114.554 0.091 0.000 8.670 170 T HA -0.379 3.925 4.350 -0.076 0.000 0.394 170 T C 0.884 175.672 174.700 0.147 0.000 1.374 170 T CA 1.744 63.919 62.100 0.124 0.000 2.446 170 T CB -0.896 68.074 68.868 0.169 0.000 2.961 170 T HN 0.501 nan 8.240 nan 0.000 1.274 171 H N 0.118 119.140 119.070 -0.081 0.000 4.055 171 H HA 0.419 4.929 4.556 -0.077 0.000 0.197 171 H C 1.947 177.128 175.328 -0.245 0.000 1.410 171 H CA 0.782 56.720 56.048 -0.183 0.000 1.675 171 H CB -0.214 29.471 29.762 -0.128 0.000 1.589 171 H HN 0.311 nan 8.280 nan 0.000 0.467 172 H N 0.754 119.921 119.070 0.162 0.000 2.520 172 H HA 0.103 4.614 4.556 -0.076 0.000 0.284 172 H C -0.058 175.300 175.328 0.051 0.000 1.037 172 H CA 0.194 56.288 56.048 0.075 0.000 1.168 172 H CB 0.110 29.903 29.762 0.053 0.000 1.497 172 H HN 0.480 nan 8.280 nan 0.000 0.547 173 D N 0.854 121.338 120.400 0.140 0.000 2.702 173 D HA -0.191 4.403 4.640 -0.076 0.000 0.233 173 D C 1.381 177.724 176.300 0.070 0.000 1.164 173 D CA 1.391 55.442 54.000 0.086 0.000 0.638 173 D CB -1.295 39.548 40.800 0.072 0.000 1.041 173 D HN 0.800 nan 8.370 nan 0.000 0.422 174 G N -1.885 106.958 108.800 0.071 0.000 2.175 174 G HA2 -0.246 3.669 3.960 -0.076 0.000 0.244 174 G HA3 -0.246 3.669 3.960 -0.076 0.000 0.244 174 G C 1.129 176.051 174.900 0.035 0.000 0.982 174 G CA 0.860 45.986 45.100 0.044 0.000 0.641 174 G HN 1.103 nan 8.290 nan 0.000 0.527 175 A N -0.218 122.630 122.820 0.046 0.000 2.067 175 A HA 0.476 4.751 4.320 -0.076 0.000 0.217 175 A C 1.181 178.741 177.584 -0.039 0.000 1.156 175 A CA 0.945 52.989 52.037 0.012 0.000 0.683 175 A CB -0.074 18.934 19.000 0.013 0.000 0.808 175 A HN 0.588 nan 8.150 nan 0.000 0.455 176 I N 2.669 123.221 120.570 -0.030 0.000 2.347 176 I HA 0.126 4.250 4.170 -0.076 0.000 0.294 176 I C 1.046 177.145 176.117 -0.029 0.000 1.090 176 I CA 0.246 61.511 61.300 -0.059 0.000 1.314 176 I CB -0.612 37.376 38.000 -0.020 0.000 1.423 176 I HN 0.302 nan 8.210 nan 0.000 0.503 177 T N 2.180 116.711 114.554 -0.038 0.000 2.852 177 T HA 0.215 4.520 4.350 -0.076 0.000 0.281 177 T C 1.172 175.860 174.700 -0.020 0.000 0.993 177 T CA -0.597 61.491 62.100 -0.021 0.000 0.933 177 T CB 1.468 70.326 68.868 -0.015 0.000 1.187 177 T HN 0.667 nan 8.240 nan 0.000 0.559 178 E N 0.125 120.312 120.200 -0.022 0.000 2.333 178 E HA -0.169 4.135 4.350 -0.076 0.000 0.198 178 E C 1.576 178.158 176.600 -0.029 0.000 1.007 178 E CA 0.710 57.094 56.400 -0.026 0.000 0.845 178 E CB -0.041 29.637 29.700 -0.037 0.000 0.766 178 E HN 0.600 nan 8.360 nan 0.000 0.507 179 R N 0.270 120.753 120.500 -0.029 0.000 2.317 179 R HA 0.290 4.584 4.340 -0.076 0.000 0.208 179 R C 0.484 176.812 176.300 0.047 0.000 0.914 179 R CA 0.085 56.177 56.100 -0.012 0.000 1.060 179 R CB 0.360 30.652 30.300 -0.013 0.000 1.015 179 R HN 0.165 nan 8.270 nan 0.000 0.498 180 L N 1.093 122.324 121.223 0.014 0.000 2.303 180 L HA 0.607 4.901 4.340 -0.076 0.000 0.266 180 L C -0.134 176.754 176.870 0.029 0.000 1.011 180 L CA -1.171 53.673 54.840 0.006 0.000 0.818 180 L CB 1.880 43.880 42.059 -0.097 0.000 1.326 180 L HN -0.075 nan 8.230 nan 0.000 0.435 181 M N -0.246 119.397 119.600 0.071 0.000 2.575 181 M HA 0.722 5.156 4.480 -0.076 0.000 0.284 181 M C -1.728 174.680 176.300 0.181 0.000 1.253 181 M CA -0.516 54.849 55.300 0.107 0.000 0.861 181 M CB 2.272 34.938 32.600 0.111 0.000 1.733 181 M HN 0.486 nan 8.290 nan 0.000 0.462 182 c N 1.329 120.035 118.600 0.177 0.000 2.667 182 c HA 1.039 5.563 4.570 -0.076 0.000 0.323 182 c C 0.012 174.245 174.090 0.237 0.000 1.214 182 c CA -0.319 56.153 56.329 0.239 0.000 1.721 182 c CB 1.593 44.220 42.510 0.194 0.000 2.275 182 c HN 1.016 nan 8.230 nan 0.000 0.491 183 A N 0.706 123.712 122.820 0.309 0.000 2.454 183 A HA 0.704 4.978 4.320 -0.076 0.000 0.302 183 A C -0.804 176.896 177.584 0.192 0.000 1.079 183 A CA -0.476 51.682 52.037 0.201 0.000 0.731 183 A CB 0.660 19.749 19.000 0.149 0.000 1.299 183 A HN 0.865 nan 8.150 nan 0.000 0.413 184 E N 0.669 120.944 120.200 0.125 0.000 2.392 184 E HA 0.242 4.547 4.350 -0.076 0.000 0.264 184 E C 0.183 176.846 176.600 0.104 0.000 1.024 184 E CA 0.569 57.033 56.400 0.106 0.000 0.903 184 E CB 0.535 30.279 29.700 0.074 0.000 0.963 184 E HN 0.630 nan 8.360 nan 0.000 0.432 185 S N 1.142 116.892 115.700 0.083 0.000 2.754 185 S HA 0.030 4.454 4.470 -0.076 0.000 0.247 185 S C 0.208 174.835 174.600 0.045 0.000 1.031 185 S CA -0.681 57.561 58.200 0.071 0.000 1.014 185 S CB -0.098 63.144 63.200 0.069 0.000 0.918 185 S HN 0.361 nan 8.310 nan 0.000 0.519 186 N N 2.989 121.712 118.700 0.039 0.000 2.410 186 N HA 0.146 4.840 4.740 -0.076 0.000 0.281 186 N C 0.975 176.503 175.510 0.030 0.000 1.241 186 N CA 0.388 53.455 53.050 0.029 0.000 0.998 186 N CB -0.203 38.301 38.487 0.028 0.000 1.376 186 N HN 0.466 nan 8.380 nan 0.000 0.490 187 R N 2.060 122.582 120.500 0.037 0.000 1.242 187 R HA -0.288 4.007 4.340 -0.076 0.000 0.031 187 R C -0.833 175.481 176.300 0.022 0.000 0.958 187 R CA 2.090 58.213 56.100 0.037 0.000 1.982 187 R CB -1.286 29.030 30.300 0.026 0.000 0.179 187 R HN 0.641 nan 8.270 nan 0.000 0.729 188 R N 1.756 122.266 120.500 0.016 0.000 2.442 188 R HA 0.435 4.730 4.340 -0.076 0.000 0.291 188 R C -0.453 175.864 176.300 0.029 0.000 1.069 188 R CA 0.615 56.719 56.100 0.006 0.000 1.022 188 R CB 0.572 30.871 30.300 -0.001 0.000 0.976 188 R HN 0.449 nan 8.270 nan 0.000 0.443 189 D N 0.032 120.449 120.400 0.029 0.000 2.798 189 D HA 0.051 4.645 4.640 -0.076 0.000 0.265 189 D C -1.201 175.138 176.300 0.066 0.000 1.223 189 D CA -0.346 53.695 54.000 0.068 0.000 0.743 189 D CB 1.086 41.923 40.800 0.061 0.000 1.276 189 D HN 0.392 nan 8.370 nan 0.000 0.421 190 S N -0.102 115.667 115.700 0.115 0.000 2.632 190 S HA 0.792 5.216 4.470 -0.076 0.000 0.271 190 S C 0.018 174.658 174.600 0.066 0.000 1.260 190 S CA -0.392 57.873 58.200 0.109 0.000 1.010 190 S CB 1.464 64.775 63.200 0.184 0.000 0.965 190 S HN 0.698 nan 8.310 nan 0.000 0.534 191 c N 0.874 119.510 118.600 0.060 0.000 3.236 191 c HA 0.568 5.092 4.570 -0.076 0.000 0.376 191 c C -0.683 173.452 174.090 0.075 0.000 2.349 191 c CA -0.837 55.519 56.329 0.046 0.000 1.235 191 c CB 0.920 43.430 42.510 0.000 0.000 2.754 191 c HN 1.142 nan 8.230 nan 0.000 0.443 192 K N 0.510 120.951 120.400 0.069 0.000 2.473 192 K HA 0.324 4.598 4.320 -0.076 0.000 0.277 192 K C 0.905 177.579 176.600 0.124 0.000 1.052 192 K CA 1.675 58.016 56.287 0.090 0.000 1.114 192 K CB -0.398 32.144 32.500 0.069 0.000 0.869 192 K HN 1.488 nan 8.250 nan 0.000 0.481 193 G N 3.870 112.766 108.800 0.160 0.000 2.176 193 G HA2 -0.190 3.724 3.960 -0.076 0.000 0.232 193 G HA3 -0.190 3.724 3.960 -0.076 0.000 0.232 193 G C 0.333 175.427 174.900 0.323 0.000 0.986 193 G CA 0.248 45.497 45.100 0.249 0.000 0.643 193 G HN 0.764 nan 8.290 nan 0.000 0.522 194 D N 0.577 121.106 120.400 0.216 0.000 2.367 194 D HA 0.215 4.810 4.640 -0.076 0.000 0.207 194 D C 1.315 177.724 176.300 0.182 0.000 1.034 194 D CA 0.523 54.646 54.000 0.205 0.000 0.861 194 D CB 0.276 41.166 40.800 0.150 0.000 0.943 194 D HN 0.326 nan 8.370 nan 0.000 0.515 195 S N -0.623 115.167 115.700 0.150 0.000 2.558 195 S HA 0.336 4.760 4.470 -0.076 0.000 0.288 195 S C 1.501 176.131 174.600 0.049 0.000 1.318 195 S CA 0.813 59.071 58.200 0.095 0.000 1.056 195 S CB 1.079 64.324 63.200 0.075 0.000 0.853 195 S HN 0.455 nan 8.310 nan 0.000 0.505 196 G N 1.944 110.767 108.800 0.039 0.000 2.217 196 G HA2 -0.184 3.730 3.960 -0.076 0.000 0.246 196 G HA3 -0.184 3.730 3.960 -0.076 0.000 0.246 196 G C 0.399 175.368 174.900 0.115 0.000 0.990 196 G CA -0.093 45.030 45.100 0.039 0.000 0.627 196 G HN 1.114 nan 8.290 nan 0.000 0.522 197 G N 0.642 109.538 108.800 0.160 0.000 2.539 197 G HA2 0.606 4.521 3.960 -0.076 0.000 0.258 197 G HA3 0.606 4.521 3.960 -0.076 0.000 0.258 197 G C -2.111 172.907 174.900 0.196 0.000 1.202 197 G CA -0.508 44.709 45.100 0.194 0.000 0.851 197 G HN 0.270 nan 8.290 nan 0.000 0.556 198 P HA 0.206 nan 4.420 nan 0.000 0.278 198 P C -0.584 176.791 177.300 0.124 0.000 1.238 198 P CA -0.529 62.668 63.100 0.162 0.000 0.794 198 P CB 1.422 33.235 31.700 0.188 0.000 0.955 199 L N 3.707 124.964 121.223 0.057 0.000 2.324 199 L HA 0.375 4.669 4.340 -0.076 0.000 0.274 199 L C -1.347 175.495 176.870 -0.047 0.000 1.012 199 L CA -0.773 54.027 54.840 -0.068 0.000 0.859 199 L CB 1.077 42.990 42.059 -0.244 0.000 1.224 199 L HN 0.038 nan 8.230 nan 0.000 0.429 200 V N 4.255 124.151 119.914 -0.030 0.000 2.398 200 V HA 0.424 4.498 4.120 -0.076 0.000 0.286 200 V C -0.114 175.963 176.094 -0.028 0.000 1.026 200 V CA -0.455 61.822 62.300 -0.038 0.000 0.868 200 V CB 1.597 33.400 31.823 -0.033 0.000 0.982 200 V HN 0.827 nan 8.190 nan 0.000 0.443 201 c N 4.079 122.660 118.600 -0.031 0.000 2.369 201 c HA 0.892 5.416 4.570 -0.076 0.000 0.322 201 c C 0.931 175.010 174.090 -0.017 0.000 1.258 201 c CA -0.365 55.951 56.329 -0.022 0.000 1.487 201 c CB 0.152 42.647 42.510 -0.025 0.000 2.165 201 c HN 1.409 nan 8.230 nan 0.000 0.483 208 V N 1.941 121.824 119.914 -0.052 0.000 2.604 208 V HA 0.485 4.559 4.120 -0.076 0.000 0.305 208 V C 0.249 176.314 176.094 -0.048 0.000 1.043 208 V CA -0.927 61.342 62.300 -0.052 0.000 0.888 208 V CB 2.281 34.083 31.823 -0.034 0.000 0.995 208 V HN 0.239 nan 8.190 nan 0.000 0.429 209 L N 3.964 125.166 121.223 -0.035 0.000 2.477 209 L HA 0.252 4.546 4.340 -0.076 0.000 0.272 209 L C 0.966 177.873 176.870 0.062 0.000 1.157 209 L CA 0.411 55.248 54.840 -0.005 0.000 0.889 209 L CB 0.802 42.889 42.059 0.047 0.000 1.158 209 L HN 0.807 nan 8.230 nan 0.000 0.473 210 E N 3.353 123.577 120.200 0.039 0.000 2.364 210 E HA 0.234 4.538 4.350 -0.076 0.000 0.203 210 E C 0.494 177.143 176.600 0.082 0.000 0.888 210 E CA 0.289 56.723 56.400 0.057 0.000 0.989 210 E CB 1.425 31.135 29.700 0.017 0.000 0.985 210 E HN 0.775 nan 8.360 nan 0.000 0.499 211 G N 0.153 108.998 108.800 0.075 0.000 2.708 211 G HA2 0.521 4.435 3.960 -0.076 0.000 0.289 211 G HA3 0.521 4.435 3.960 -0.076 0.000 0.289 211 G C -1.419 173.580 174.900 0.165 0.000 1.416 211 G CA -0.397 44.786 45.100 0.138 0.000 0.829 211 G HN -0.079 nan 8.290 nan 0.000 0.480 212 V N 0.321 120.370 119.914 0.225 0.000 2.638 212 V HA 0.375 4.449 4.120 -0.076 0.000 0.306 212 V C 0.161 176.422 176.094 0.277 0.000 1.052 212 V CA -0.720 61.708 62.300 0.213 0.000 0.885 212 V CB 1.765 33.665 31.823 0.128 0.000 0.999 212 V HN 0.653 nan 8.190 nan 0.000 0.424 213 V N 3.725 123.817 119.914 0.297 0.000 2.540 213 V HA 0.148 4.223 4.120 -0.076 0.000 0.297 213 V C 0.846 176.994 176.094 0.090 0.000 1.024 213 V CA 0.763 63.172 62.300 0.181 0.000 1.105 213 V CB 0.891 32.838 31.823 0.206 0.000 0.938 213 V HN 1.000 nan 8.190 nan 0.000 0.482 214 T N 3.401 117.973 114.554 0.030 0.000 3.583 214 T HA 0.127 4.431 4.350 -0.076 0.000 0.266 214 T C 1.037 175.839 174.700 0.170 0.000 1.296 214 T CA 0.121 62.328 62.100 0.177 0.000 1.668 214 T CB 0.620 69.621 68.868 0.221 0.000 0.832 214 T HN 0.735 nan 8.240 nan 0.000 0.649 215 S N 1.266 117.037 115.700 0.118 0.000 2.368 215 S HA 0.271 4.695 4.470 -0.076 0.000 0.224 215 S C 1.652 176.235 174.600 -0.028 0.000 1.029 215 S CA 1.772 59.994 58.200 0.037 0.000 0.988 215 S CB -0.451 62.778 63.200 0.047 0.000 0.838 215 S HN 1.169 nan 8.310 nan 0.000 0.462 216 G N 0.444 109.135 108.800 -0.183 0.000 2.550 216 G HA2 -0.309 3.605 3.960 -0.076 0.000 0.277 216 G HA3 -0.309 3.605 3.960 -0.076 0.000 0.277 216 G C 0.495 175.253 174.900 -0.237 0.000 1.190 216 G CA 0.588 45.378 45.100 -0.517 0.000 0.971 216 G HN 1.293 nan 8.290 nan 0.000 0.559 217 S N 0.144 115.741 115.700 -0.172 0.000 2.573 217 S HA 0.426 4.850 4.470 -0.076 0.000 0.244 217 S C 0.787 175.374 174.600 -0.022 0.000 0.984 217 S CA 0.681 58.834 58.200 -0.077 0.000 1.001 217 S CB 0.250 63.406 63.200 -0.073 0.000 0.788 217 S HN 0.780 nan 8.310 nan 0.000 0.456 218 R N 1.153 121.649 120.500 -0.007 0.000 2.590 218 R HA 0.304 4.598 4.340 -0.076 0.000 0.274 218 R C -0.463 175.867 176.300 0.050 0.000 1.061 218 R CA -0.207 55.917 56.100 0.040 0.000 1.081 218 R CB 0.527 30.863 30.300 0.059 0.000 0.984 218 R HN 0.239 nan 8.270 nan 0.000 0.448 219 V N 4.154 124.104 119.914 0.059 0.000 2.811 219 V HA 0.020 4.095 4.120 -0.076 0.000 0.302 219 V C 0.128 176.276 176.094 0.089 0.000 1.063 219 V CA -0.168 62.173 62.300 0.070 0.000 1.088 219 V CB 1.070 32.920 31.823 0.045 0.000 0.982 219 V HN 0.842 nan 8.190 nan 0.000 0.485 220 c N 2.965 121.647 118.600 0.136 0.000 2.411 220 c HA 0.746 5.270 4.570 -0.076 0.000 0.330 220 c C 1.274 175.488 174.090 0.207 0.000 1.224 220 c CA 0.001 56.402 56.329 0.121 0.000 1.770 220 c CB 0.339 42.873 42.510 0.039 0.000 2.297 220 c HN 1.293 nan 8.230 nan 0.000 0.507 221 G N 2.609 111.478 108.800 0.115 0.000 2.155 221 G HA2 -0.239 3.675 3.960 -0.076 0.000 0.257 221 G HA3 -0.239 3.675 3.960 -0.076 0.000 0.257 221 G C -0.042 174.915 174.900 0.095 0.000 0.983 221 G CA 0.643 45.810 45.100 0.113 0.000 0.676 221 G HN 0.774 nan 8.290 nan 0.000 0.528 222 N N 0.290 119.027 118.700 0.062 0.000 2.593 222 N HA 0.382 5.077 4.740 -0.076 0.000 0.304 222 N C 1.697 177.182 175.510 -0.042 0.000 1.296 222 N CA 0.017 53.067 53.050 0.001 0.000 0.950 222 N CB 0.180 38.656 38.487 -0.020 0.000 1.127 222 N HN 0.056 nan 8.380 nan 0.000 0.587 223 K N -1.347 118.880 120.400 -0.289 0.000 3.300 223 K HA -0.227 4.048 4.320 -0.076 0.000 0.287 223 K C -0.465 175.767 176.600 -0.615 0.000 1.101 223 K CA 1.389 57.334 56.287 -0.570 0.000 0.942 223 K CB -0.632 31.675 32.500 -0.321 0.000 1.411 223 K HN 0.450 nan 8.250 nan 0.000 0.413 224 K N 0.463 120.649 120.400 -0.357 0.000 2.606 224 K HA 0.282 4.557 4.320 -0.076 0.000 0.196 224 K C -2.617 173.928 176.600 -0.092 0.000 1.048 224 K CA -2.160 53.926 56.287 -0.334 0.000 1.017 224 K CB 1.376 33.799 32.500 -0.129 0.000 1.413 224 K HN -0.012 nan 8.250 nan 0.000 0.568 225 P HA -0.022 nan 4.420 nan 0.000 0.269 225 P C 0.545 178.009 177.300 0.273 0.000 1.217 225 P CA -0.128 63.070 63.100 0.162 0.000 0.783 225 P CB 0.640 32.464 31.700 0.207 0.000 0.898 226 G N 1.169 110.085 108.800 0.193 0.000 2.491 226 G HA2 0.423 4.337 3.960 -0.076 0.000 0.242 226 G HA3 0.423 4.337 3.960 -0.076 0.000 0.242 226 G C -0.464 174.394 174.900 -0.069 0.000 1.266 226 G CA -0.470 44.665 45.100 0.058 0.000 0.844 226 G HN 0.394 nan 8.290 nan 0.000 0.571 227 I N 0.810 121.141 120.570 -0.399 0.000 2.433 227 I HA 0.364 4.489 4.170 -0.076 0.000 0.292 227 I C -1.170 174.527 176.117 -0.699 0.000 1.001 227 I CA -0.714 60.353 61.300 -0.387 0.000 1.119 227 I CB 1.967 39.740 38.000 -0.377 0.000 1.289 227 I HN 0.378 nan 8.210 nan 0.000 0.438 228 Y N 2.548 122.858 120.300 0.016 0.000 2.406 228 Y HA 0.379 4.886 4.550 -0.071 0.000 0.340 228 Y C 0.431 176.359 175.900 0.046 0.000 0.975 228 Y CA -1.013 57.120 58.100 0.055 0.000 1.056 228 Y CB 2.131 40.626 38.460 0.059 0.000 1.210 228 Y HN 0.477 nan 8.280 nan 0.000 0.448 229 T N 2.384 117.046 114.554 0.180 0.000 2.889 229 T HA 0.440 4.744 4.350 -0.076 0.000 0.291 229 T C -0.079 174.736 174.700 0.192 0.000 0.995 229 T CA -0.822 61.376 62.100 0.162 0.000 1.092 229 T CB 0.406 69.368 68.868 0.157 0.000 0.954 229 T HN 0.658 nan 8.240 nan 0.000 0.506 230 R N 3.258 123.869 120.500 0.184 0.000 2.316 230 R HA 0.255 4.550 4.340 -0.076 0.000 0.314 230 R C 1.690 178.129 176.300 0.232 0.000 1.069 230 R CA -0.225 55.975 56.100 0.167 0.000 0.959 230 R CB 0.931 31.295 30.300 0.106 0.000 0.987 230 R HN 0.723 nan 8.270 nan 0.000 0.446 231 V N 0.738 120.777 119.914 0.210 0.000 2.871 231 V HA -0.060 4.014 4.120 -0.076 0.000 0.256 231 V C 1.908 178.166 176.094 0.273 0.000 1.082 231 V CA 1.614 64.062 62.300 0.246 0.000 1.105 231 V CB -0.347 31.584 31.823 0.180 0.000 0.713 231 V HN 0.803 nan 8.190 nan 0.000 0.473 232 A N 0.631 123.574 122.820 0.206 0.000 1.972 232 A HA -0.142 4.132 4.320 -0.076 0.000 0.219 232 A C 2.431 180.066 177.584 0.086 0.000 1.169 232 A CA 2.180 54.315 52.037 0.162 0.000 0.635 232 A CB -0.962 18.093 19.000 0.093 0.000 0.810 232 A HN 0.567 nan 8.150 nan 0.000 0.446 233 S N -1.805 113.904 115.700 0.014 0.000 2.419 233 S HA -0.106 4.318 4.470 -0.076 0.000 0.233 233 S C 0.856 175.206 174.600 -0.416 0.000 1.016 233 S CA 1.155 59.220 58.200 -0.224 0.000 0.974 233 S CB -0.370 62.609 63.200 -0.368 0.000 0.786 233 S HN 0.721 nan 8.310 nan 0.000 0.492 234 Y N 0.035 120.364 120.300 0.048 0.000 2.636 234 Y HA 0.505 5.006 4.550 -0.082 0.000 0.260 234 Y C 1.699 177.722 175.900 0.206 0.000 1.177 234 Y CA -0.367 57.794 58.100 0.100 0.000 1.209 234 Y CB -0.379 38.139 38.460 0.095 0.000 1.166 234 Y HN 0.190 nan 8.280 nan 0.000 0.531 235 A N 0.711 123.700 122.820 0.282 0.000 1.883 235 A HA -0.204 4.070 4.320 -0.076 0.000 0.217 235 A C 2.445 180.199 177.584 0.284 0.000 1.186 235 A CA 2.118 54.369 52.037 0.357 0.000 0.624 235 A CB -0.948 18.230 19.000 0.296 0.000 0.822 235 A HN 0.432 nan 8.150 nan 0.000 0.444 236 A N -1.603 121.338 122.820 0.202 0.000 1.908 236 A HA -0.185 4.089 4.320 -0.076 0.000 0.218 236 A C 2.008 179.705 177.584 0.188 0.000 1.181 236 A CA 1.740 53.872 52.037 0.159 0.000 0.627 236 A CB -0.937 18.134 19.000 0.117 0.000 0.818 236 A HN 0.921 nan 8.150 nan 0.000 0.445 237 W N 0.695 122.029 121.300 0.056 0.000 2.381 237 W HA -0.122 4.491 4.660 -0.079 0.000 0.301 237 W C 1.753 178.257 176.519 -0.025 0.000 1.205 237 W CA 1.733 59.102 57.345 0.041 0.000 1.285 237 W CB -0.313 29.213 29.460 0.111 0.000 1.133 237 W HN 0.286 nan 8.180 nan 0.000 0.521 238 I N 0.575 121.066 120.570 -0.132 0.000 2.226 238 I HA -0.312 3.812 4.170 -0.076 0.000 0.245 238 I C 2.183 178.066 176.117 -0.390 0.000 1.100 238 I CA 1.748 62.718 61.300 -0.549 0.000 1.374 238 I CB -0.738 36.947 38.000 -0.524 0.000 1.057 238 I HN -0.060 nan 8.210 nan 0.000 0.413 239 D N 0.902 121.266 120.400 -0.060 0.000 2.092 239 D HA -0.144 4.450 4.640 -0.076 0.000 0.193 239 D C 2.401 178.633 176.300 -0.115 0.000 0.994 239 D CA 2.020 56.030 54.000 0.018 0.000 0.828 239 D CB -0.148 40.709 40.800 0.094 0.000 0.963 239 D HN 0.320 nan 8.370 nan 0.000 0.450 240 S N 0.235 115.859 115.700 -0.127 0.000 2.353 240 S HA -0.143 4.281 4.470 -0.076 0.000 0.222 240 S C 2.368 176.822 174.600 -0.243 0.000 1.035 240 S CA 1.253 59.376 58.200 -0.128 0.000 1.025 240 S CB -0.860 62.305 63.200 -0.059 0.000 0.902 240 S HN 0.108 nan 8.310 nan 0.000 0.440 241 V N 1.475 121.115 119.914 -0.456 0.000 2.490 241 V HA -0.063 4.011 4.120 -0.076 0.000 0.250 241 V C 2.297 177.961 176.094 -0.716 0.000 1.061 241 V CA 1.275 63.213 62.300 -0.603 0.000 1.064 241 V CB -0.868 30.381 31.823 -0.958 0.000 0.670 241 V HN 0.284 nan 8.190 nan 0.000 0.461 242 L N -0.351 120.457 121.223 -0.691 0.000 2.209 242 L HA 0.259 4.554 4.340 -0.076 0.000 0.207 242 L C 1.583 178.323 176.870 -0.218 0.000 1.094 242 L CA 1.217 55.688 54.840 -0.616 0.000 0.790 242 L CB -0.776 41.026 42.059 -0.428 0.000 0.932 242 L HN 0.311 nan 8.230 nan 0.000 0.447 243 A N 0.000 122.727 122.820 -0.155 0.000 2.254 243 A HA 0.000 4.274 4.320 -0.076 0.000 0.244 243 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 243 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486