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 1jpf_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRWEP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.809 177.300 -0.818 0.000 1.155 2 P CA 0.000 62.839 63.100 -0.435 0.000 0.800 2 P CB 0.000 31.553 31.700 -0.245 0.000 0.726 3 H N -0.811 118.080 119.070 -0.299 0.000 3.017 3 H HA 0.799 5.355 4.556 -0.000 0.000 0.346 3 H C -0.981 174.225 175.328 -0.203 0.000 1.286 3 H CA -0.398 55.462 56.048 -0.315 0.000 1.120 3 H CB 2.178 31.596 29.762 -0.573 0.000 1.860 3 H HN 0.641 nan 8.280 nan 0.000 0.542 4 S N 0.793 116.497 115.700 0.006 0.000 2.588 4 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 4 S C -1.091 173.555 174.600 0.078 0.000 1.157 4 S CA -0.955 57.264 58.200 0.031 0.000 0.824 4 S CB 2.816 66.025 63.200 0.015 0.000 1.126 4 S HN 0.597 nan 8.310 nan 0.000 0.464 5 M N 1.463 121.152 119.600 0.149 0.000 2.378 5 M HA 0.685 5.165 4.480 -0.000 0.000 0.289 5 M C -1.858 174.631 176.300 0.316 0.000 1.136 5 M CA -0.330 55.118 55.300 0.247 0.000 0.917 5 M CB 1.779 34.580 32.600 0.335 0.000 1.669 5 M HN 0.833 nan 8.290 nan 0.000 0.461 6 R N 3.006 123.718 120.500 0.354 0.000 2.698 6 R HA 0.457 4.797 4.340 -0.000 0.000 0.275 6 R C -2.220 174.340 176.300 0.433 0.000 1.001 6 R CA -0.600 55.763 56.100 0.439 0.000 0.896 6 R CB 2.069 32.610 30.300 0.402 0.000 1.218 6 R HN 0.781 nan 8.270 nan 0.000 0.462 7 Y N 1.340 121.953 120.300 0.523 0.000 2.331 7 Y HA 0.454 5.004 4.550 -0.000 0.000 0.334 7 Y C -0.554 175.707 175.900 0.602 0.000 0.960 7 Y CA -0.581 57.793 58.100 0.457 0.000 1.130 7 Y CB 1.504 40.153 38.460 0.315 0.000 1.164 7 Y HN 0.331 nan 8.280 nan 0.000 0.458 8 F N 2.760 122.883 119.950 0.290 0.000 2.402 8 F HA 0.449 4.976 4.527 -0.000 0.000 0.355 8 F C -0.075 175.802 175.800 0.128 0.000 1.123 8 F CA -1.550 56.577 58.000 0.212 0.000 1.021 8 F CB 1.350 40.498 39.000 0.246 0.000 1.160 8 F HN 0.414 nan 8.300 nan 0.000 0.451 9 E N 1.405 121.738 120.200 0.223 0.000 2.238 9 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 9 E C -0.978 175.607 176.600 -0.024 0.000 0.887 9 E CA -0.902 55.499 56.400 0.002 0.000 0.769 9 E CB 2.424 32.150 29.700 0.044 0.000 1.187 9 E HN 0.373 nan 8.360 nan 0.000 0.416 10 T N 1.040 115.466 114.554 -0.212 0.000 2.916 10 T HA 0.639 4.989 4.350 -0.000 0.000 0.298 10 T C -1.227 173.403 174.700 -0.117 0.000 1.031 10 T CA -0.724 61.337 62.100 -0.066 0.000 0.993 10 T CB 1.536 70.397 68.868 -0.012 0.000 1.045 10 T HN 0.507 nan 8.240 nan 0.000 0.454 11 A N 2.501 125.376 122.820 0.091 0.000 2.343 11 A HA 0.812 5.132 4.320 -0.000 0.000 0.308 11 A C -0.940 176.766 177.584 0.202 0.000 1.092 11 A CA -0.638 51.514 52.037 0.192 0.000 0.751 11 A CB 1.151 20.373 19.000 0.371 0.000 1.203 11 A HN 0.668 nan 8.150 nan 0.000 0.452 12 V N 2.095 122.099 119.914 0.152 0.000 2.487 12 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 12 V C 0.400 176.566 176.094 0.121 0.000 1.028 12 V CA -0.544 61.831 62.300 0.124 0.000 0.860 12 V CB 1.852 33.717 31.823 0.069 0.000 0.991 12 V HN 0.906 nan 8.190 nan 0.000 0.427 13 S N 4.904 120.685 115.700 0.137 0.000 2.531 13 S HA 0.413 4.883 4.470 -0.000 0.000 0.279 13 S C 0.085 174.730 174.600 0.074 0.000 1.305 13 S CA -0.352 57.923 58.200 0.125 0.000 1.058 13 S CB 0.235 63.548 63.200 0.188 0.000 0.899 13 S HN 0.601 nan 8.310 nan 0.000 0.493 14 R N 3.511 124.048 120.500 0.062 0.000 2.343 14 R HA 0.353 4.693 4.340 -0.000 0.000 0.320 14 R C -2.641 173.679 176.300 0.033 0.000 0.956 14 R CA -2.079 54.042 56.100 0.036 0.000 0.836 14 R CB 1.040 31.359 30.300 0.032 0.000 1.151 14 R HN 0.403 nan 8.270 nan 0.000 0.450 15 P HA -0.013 nan 4.420 nan 0.000 0.266 15 P C 0.414 177.724 177.300 0.017 0.000 1.215 15 P CA 0.570 63.682 63.100 0.020 0.000 0.763 15 P CB 0.933 32.636 31.700 0.005 0.000 0.806 16 G N 1.373 110.185 108.800 0.021 0.000 2.131 16 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.223 16 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.223 16 G C -0.554 174.356 174.900 0.017 0.000 0.990 16 G CA -0.245 44.865 45.100 0.016 0.000 0.671 16 G HN 0.571 nan 8.290 nan 0.000 0.521 17 L N -0.856 120.381 121.223 0.023 0.000 2.472 17 L HA 0.703 5.042 4.340 -0.000 0.000 0.260 17 L C 0.935 177.824 176.870 0.031 0.000 0.963 17 L CA -0.179 54.676 54.840 0.025 0.000 0.829 17 L CB 1.884 43.958 42.059 0.026 0.000 1.348 17 L HN 0.159 nan 8.230 nan 0.000 0.408 18 E N 1.107 121.324 120.200 0.027 0.000 2.051 18 E HA 0.030 4.380 4.350 -0.000 0.000 0.189 18 E C -0.223 176.400 176.600 0.038 0.000 0.979 18 E CA 0.948 57.364 56.400 0.027 0.000 0.803 18 E CB 0.347 30.058 29.700 0.018 0.000 0.761 18 E HN 0.488 nan 8.360 nan 0.000 0.451 19 E N 2.561 122.787 120.200 0.043 0.000 2.259 19 E HA 0.190 4.540 4.350 -0.000 0.000 0.281 19 E C -2.062 174.583 176.600 0.075 0.000 1.027 19 E CA -2.203 54.231 56.400 0.058 0.000 0.838 19 E CB 0.976 30.710 29.700 0.056 0.000 1.066 19 E HN 0.324 nan 8.360 nan 0.000 0.401 20 P HA 0.220 nan 4.420 nan 0.000 0.276 20 P C -0.285 177.094 177.300 0.132 0.000 1.261 20 P CA -0.662 62.510 63.100 0.120 0.000 0.800 20 P CB 0.858 32.654 31.700 0.160 0.000 1.066 21 R N 1.268 121.837 120.500 0.116 0.000 2.267 21 R HA 0.212 4.552 4.340 -0.000 0.000 0.319 21 R C -1.324 175.067 176.300 0.152 0.000 1.067 21 R CA -0.202 55.962 56.100 0.106 0.000 0.936 21 R CB -0.966 29.368 30.300 0.056 0.000 1.006 21 R HN 0.502 nan 8.270 nan 0.000 0.452 22 Y N 5.497 125.823 120.300 0.043 0.000 2.341 22 Y HA 0.577 5.127 4.550 -0.000 0.000 0.338 22 Y C -1.177 174.761 175.900 0.063 0.000 0.965 22 Y CA -1.113 56.992 58.100 0.010 0.000 1.108 22 Y CB 1.009 39.465 38.460 -0.007 0.000 1.180 22 Y HN 0.592 nan 8.280 nan 0.000 0.458 23 I N 5.139 125.326 120.570 -0.639 0.000 2.533 23 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 23 I C -0.825 174.906 176.117 -0.642 0.000 1.056 23 I CA -0.708 60.307 61.300 -0.475 0.000 1.057 23 I CB 2.144 40.015 38.000 -0.215 0.000 1.240 23 I HN 0.562 nan 8.210 nan 0.000 0.423 24 S N 5.362 120.811 115.700 -0.418 0.000 2.532 24 S HA 0.799 5.269 4.470 -0.000 0.000 0.299 24 S C -1.080 173.515 174.600 -0.008 0.000 1.105 24 S CA -0.446 57.652 58.200 -0.169 0.000 1.018 24 S CB 1.392 64.576 63.200 -0.026 0.000 1.021 24 S HN 0.314 nan 8.310 nan 0.000 0.483 25 V N 3.621 123.545 119.914 0.017 0.000 2.588 25 V HA 0.769 4.889 4.120 -0.000 0.000 0.304 25 V C 0.705 176.558 176.094 -0.401 0.000 1.042 25 V CA -0.649 61.524 62.300 -0.211 0.000 0.877 25 V CB 1.698 33.349 31.823 -0.287 0.000 0.996 25 V HN 0.964 nan 8.190 nan 0.000 0.425 26 G N 2.545 110.890 108.800 -0.758 0.000 2.400 26 G HA2 0.694 4.654 3.960 -0.000 0.000 0.333 26 G HA3 0.694 4.654 3.960 -0.000 0.000 0.333 26 G C -1.718 172.771 174.900 -0.685 0.000 1.143 26 G CA -0.341 44.091 45.100 -1.112 0.000 0.914 26 G HN 0.492 nan 8.290 nan 0.000 0.480 27 Y N -0.085 120.227 120.300 0.020 0.000 2.477 27 Y HA 0.550 5.100 4.550 -0.000 0.000 0.347 27 Y C -0.213 175.794 175.900 0.180 0.000 0.981 27 Y CA -0.923 57.285 58.100 0.181 0.000 1.033 27 Y CB 2.881 41.287 38.460 -0.091 0.000 1.245 27 Y HN 0.368 nan 8.280 nan 0.000 0.455 28 V N 2.481 122.549 119.914 0.257 0.000 2.483 28 V HA 0.264 4.384 4.120 -0.000 0.000 0.297 28 V C -0.824 175.349 176.094 0.132 0.000 1.027 28 V CA -1.127 61.209 62.300 0.059 0.000 0.855 28 V CB 1.487 33.216 31.823 -0.156 0.000 0.995 28 V HN 0.899 nan 8.190 nan 0.000 0.424 29 D N 4.480 124.934 120.400 0.090 0.000 2.701 29 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 29 D C 0.863 177.212 176.300 0.082 0.000 1.155 29 D CA 1.267 55.311 54.000 0.074 0.000 0.649 29 D CB -0.848 40.016 40.800 0.107 0.000 1.050 29 D HN 0.843 nan 8.370 nan 0.000 0.425 30 N N -2.590 116.152 118.700 0.069 0.000 2.828 30 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 30 N C 0.135 175.783 175.510 0.229 0.000 1.044 30 N CA 1.496 54.556 53.050 0.017 0.000 0.851 30 N CB -0.717 37.727 38.487 -0.071 0.000 1.136 30 N HN 0.490 nan 8.380 nan 0.000 0.572 31 K N 2.092 122.706 120.400 0.357 0.000 2.274 31 K HA 0.320 4.640 4.320 -0.000 0.000 0.262 31 K C -0.284 176.555 176.600 0.398 0.000 0.961 31 K CA -0.537 55.995 56.287 0.409 0.000 0.833 31 K CB 1.097 33.839 32.500 0.403 0.000 1.102 31 K HN 0.152 nan 8.250 nan 0.000 0.436 32 E N 3.908 124.255 120.200 0.246 0.000 2.417 32 E HA -0.021 4.329 4.350 -0.000 0.000 0.261 32 E C -0.334 176.253 176.600 -0.021 0.000 1.000 32 E CA 0.180 56.485 56.400 -0.158 0.000 0.919 32 E CB 0.233 29.801 29.700 -0.220 0.000 0.955 32 E HN 0.659 nan 8.360 nan 0.000 0.455 33 F N 3.729 123.487 119.950 -0.320 0.000 2.834 33 F HA 0.251 4.778 4.527 -0.000 0.000 0.332 33 F C -0.599 175.018 175.800 -0.305 0.000 1.056 33 F CA -0.253 57.530 58.000 -0.362 0.000 1.178 33 F CB 0.260 39.004 39.000 -0.427 0.000 1.037 33 F HN 0.142 nan 8.300 nan 0.000 0.580 34 V N -0.455 118.936 119.914 -0.872 0.000 3.147 34 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 34 V C -1.071 174.877 176.094 -0.243 0.000 1.209 34 V CA -1.202 60.815 62.300 -0.472 0.000 1.023 34 V CB 1.897 33.424 31.823 -0.494 0.000 1.059 34 V HN 0.458 nan 8.190 nan 0.000 0.435 35 R N 1.730 122.248 120.500 0.030 0.000 2.594 35 R HA 0.722 5.062 4.340 -0.000 0.000 0.265 35 R C -2.559 173.695 176.300 -0.076 0.000 1.070 35 R CA -0.494 55.584 56.100 -0.037 0.000 0.909 35 R CB 2.258 32.471 30.300 -0.145 0.000 1.243 35 R HN 0.956 nan 8.270 nan 0.000 0.455 36 F N 3.099 122.807 119.950 -0.404 0.000 2.556 36 F HA 0.533 5.060 4.527 -0.000 0.000 0.314 36 F C -1.573 174.032 175.800 -0.325 0.000 1.106 36 F CA -0.634 57.048 58.000 -0.531 0.000 0.911 36 F CB 2.082 40.444 39.000 -1.063 0.000 1.190 36 F HN 0.482 nan 8.300 nan 0.000 0.448 37 D N 2.751 122.624 120.400 -0.878 0.000 2.736 37 D HA 0.155 4.794 4.640 -0.000 0.000 0.243 37 D C 0.364 176.321 176.300 -0.571 0.000 1.304 37 D CA 0.040 53.762 54.000 -0.464 0.000 0.934 37 D CB 2.173 42.792 40.800 -0.302 0.000 1.382 37 D HN 0.573 nan 8.370 nan 0.000 0.571 38 S N 2.329 117.944 115.700 -0.141 0.000 2.474 38 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 38 S C 1.046 175.610 174.600 -0.059 0.000 0.997 38 S CA 0.747 58.952 58.200 0.008 0.000 0.949 38 S CB 0.156 63.514 63.200 0.263 0.000 0.766 38 S HN 0.348 nan 8.310 nan 0.000 0.517 39 D N 2.037 122.385 120.400 -0.086 0.000 2.355 39 D HA 0.382 5.022 4.640 -0.000 0.000 0.218 39 D C 0.905 177.143 176.300 -0.102 0.000 1.004 39 D CA 0.498 54.456 54.000 -0.070 0.000 0.880 39 D CB -0.069 40.696 40.800 -0.058 0.000 0.911 39 D HN 0.617 nan 8.370 nan 0.000 0.528 40 A N 0.485 123.205 122.820 -0.167 0.000 2.406 40 A HA 0.067 4.387 4.320 -0.000 0.000 0.243 40 A C 1.542 179.053 177.584 -0.122 0.000 1.082 40 A CA -0.120 51.817 52.037 -0.166 0.000 0.786 40 A CB 0.368 19.221 19.000 -0.245 0.000 1.029 40 A HN 0.146 nan 8.150 nan 0.000 0.495 41 E N 0.442 120.582 120.200 -0.100 0.000 2.058 41 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 41 E C 0.434 176.994 176.600 -0.066 0.000 0.997 41 E CA 1.712 58.069 56.400 -0.070 0.000 0.801 41 E CB -0.023 29.640 29.700 -0.062 0.000 0.746 41 E HN 0.692 nan 8.360 nan 0.000 0.450 42 N N 0.420 119.069 118.700 -0.085 0.000 2.804 42 N HA 0.236 4.976 4.740 -0.000 0.000 0.251 42 N C -2.823 172.624 175.510 -0.106 0.000 1.250 42 N CA -2.192 50.818 53.050 -0.067 0.000 0.820 42 N CB 1.292 39.750 38.487 -0.049 0.000 1.156 42 N HN -0.141 nan 8.380 nan 0.000 0.512 43 P HA -0.068 nan 4.420 nan 0.000 0.252 43 P C -0.785 176.444 177.300 -0.119 0.000 1.147 43 P CA 0.719 63.657 63.100 -0.271 0.000 0.779 43 P CB 0.157 31.822 31.700 -0.059 0.000 0.733 44 R N 3.154 123.488 120.500 -0.277 0.000 2.629 44 R HA 0.315 4.655 4.340 -0.000 0.000 0.266 44 R C -1.288 175.051 176.300 0.065 0.000 1.051 44 R CA -0.811 55.319 56.100 0.051 0.000 0.895 44 R CB 0.869 31.178 30.300 0.015 0.000 1.246 44 R HN 0.153 nan 8.270 nan 0.000 0.459 45 Y N 1.885 122.392 120.300 0.345 0.000 2.425 45 Y HA 0.153 4.703 4.550 -0.000 0.000 0.331 45 Y C 0.226 176.184 175.900 0.098 0.000 1.157 45 Y CA 0.843 59.155 58.100 0.352 0.000 1.372 45 Y CB 0.905 39.666 38.460 0.500 0.000 1.253 45 Y HN 0.344 nan 8.280 nan 0.000 0.536 46 E N 5.799 126.077 120.200 0.131 0.000 2.256 46 E HA 0.323 4.673 4.350 -0.000 0.000 0.267 46 E C -2.757 173.736 176.600 -0.178 0.000 0.892 46 E CA -2.208 54.052 56.400 -0.232 0.000 0.775 46 E CB 1.848 31.417 29.700 -0.218 0.000 1.207 46 E HN 0.311 nan 8.360 nan 0.000 0.420 47 P HA 0.220 nan 4.420 nan 0.000 0.275 47 P C 0.027 177.227 177.300 -0.167 0.000 1.227 47 P CA -0.291 62.737 63.100 -0.119 0.000 0.781 47 P CB 1.113 32.726 31.700 -0.145 0.000 0.906 48 R N 0.935 121.323 120.500 -0.186 0.000 2.531 48 R HA 0.446 4.786 4.340 -0.000 0.000 0.316 48 R C 0.137 176.316 176.300 -0.203 0.000 0.955 48 R CA -0.229 55.759 56.100 -0.187 0.000 1.120 48 R CB 0.799 30.984 30.300 -0.192 0.000 1.361 48 R HN 0.534 nan 8.270 nan 0.000 0.534 49 A N 1.202 123.826 122.820 -0.326 0.000 2.393 49 A HA 0.597 4.917 4.320 -0.000 0.000 0.306 49 A C -2.188 175.118 177.584 -0.464 0.000 1.050 49 A CA -1.354 50.410 52.037 -0.456 0.000 0.724 49 A CB 1.903 20.358 19.000 -0.909 0.000 1.248 49 A HN -0.192 nan 8.150 nan 0.000 0.424 50 P HA -0.173 nan 4.420 nan 0.000 0.217 50 P C 1.188 178.486 177.300 -0.003 0.000 1.151 50 P CA 1.713 64.775 63.100 -0.063 0.000 0.849 50 P CB -0.005 31.724 31.700 0.048 0.000 0.787 51 W N -2.950 118.390 121.300 0.067 0.000 2.961 51 W HA 0.123 4.782 4.660 -0.000 0.000 0.240 51 W C 0.687 177.268 176.519 0.103 0.000 1.305 51 W CA 0.291 57.682 57.345 0.077 0.000 1.465 51 W CB -1.319 28.180 29.460 0.066 0.000 1.135 51 W HN -0.024 nan 8.180 nan 0.000 0.688 52 M N 1.018 120.527 119.600 -0.152 0.000 2.502 52 M HA 0.038 4.518 4.480 -0.000 0.000 0.243 52 M C 1.369 177.778 176.300 0.182 0.000 1.130 52 M CA 0.652 55.934 55.300 -0.030 0.000 1.055 52 M CB -0.685 31.839 32.600 -0.127 0.000 1.457 52 M HN 0.100 nan 8.290 nan 0.000 0.488 53 E N 0.114 120.395 120.200 0.135 0.000 2.472 53 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 53 E C 1.643 178.354 176.600 0.184 0.000 1.046 53 E CA 0.484 56.981 56.400 0.163 0.000 0.871 53 E CB 0.053 29.802 29.700 0.081 0.000 0.806 53 E HN 0.582 nan 8.360 nan 0.000 0.533 54 Q N 0.478 120.384 119.800 0.176 0.000 2.230 54 Q HA -0.057 4.282 4.340 -0.000 0.000 0.202 54 Q C 0.172 176.255 176.000 0.139 0.000 0.963 54 Q CA 0.531 56.428 55.803 0.157 0.000 0.866 54 Q CB 0.286 29.128 28.738 0.173 0.000 0.931 54 Q HN 0.176 nan 8.270 nan 0.000 0.452 55 E N 0.882 121.144 120.200 0.103 0.000 2.360 55 E HA 0.133 4.483 4.350 -0.000 0.000 0.269 55 E C 0.139 176.840 176.600 0.168 0.000 1.022 55 E CA 0.080 56.468 56.400 -0.019 0.000 0.887 55 E CB 0.718 30.046 29.700 -0.619 0.000 0.990 55 E HN 0.191 nan 8.360 nan 0.000 0.426 56 G N 2.875 111.767 108.800 0.154 0.000 2.651 56 G HA2 0.150 4.110 3.960 -0.000 0.000 0.260 56 G HA3 0.150 4.110 3.960 -0.000 0.000 0.260 56 G C -1.610 173.484 174.900 0.322 0.000 1.216 56 G CA -0.991 44.241 45.100 0.221 0.000 0.913 56 G HN 0.296 nan 8.290 nan 0.000 0.535 57 P HA -0.044 nan 4.420 nan 0.000 0.221 57 P C 1.236 178.714 177.300 0.297 0.000 1.145 57 P CA 1.008 64.329 63.100 0.369 0.000 0.795 57 P CB 0.274 32.110 31.700 0.226 0.000 0.775 58 E N -1.529 118.797 120.200 0.210 0.000 2.072 58 E HA -0.204 4.145 4.350 -0.000 0.000 0.191 58 E C 1.893 178.561 176.600 0.112 0.000 0.985 58 E CA 0.990 57.480 56.400 0.149 0.000 0.801 58 E CB -1.365 28.412 29.700 0.129 0.000 0.750 58 E HN 0.338 nan 8.360 nan 0.000 0.452 59 Y N -0.148 120.116 120.300 -0.060 0.000 2.097 59 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 59 Y C 1.666 177.388 175.900 -0.295 0.000 1.152 59 Y CA 1.789 59.729 58.100 -0.268 0.000 1.136 59 Y CB -0.479 37.683 38.460 -0.497 0.000 0.975 59 Y HN 0.074 nan 8.280 nan 0.000 0.498 60 W N 0.371 121.826 121.300 0.258 0.000 2.363 60 W HA -0.122 4.538 4.660 -0.000 0.000 0.296 60 W C 2.431 178.987 176.519 0.062 0.000 1.212 60 W CA 1.082 58.525 57.345 0.163 0.000 1.260 60 W CB -0.457 29.132 29.460 0.215 0.000 1.131 60 W HN 0.100 nan 8.180 nan 0.000 0.530 61 E N 1.030 121.380 120.200 0.250 0.000 2.031 61 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 61 E C 2.167 178.803 176.600 0.059 0.000 0.994 61 E CA 1.582 58.075 56.400 0.155 0.000 0.800 61 E CB -0.376 29.400 29.700 0.127 0.000 0.752 61 E HN 0.116 nan 8.360 nan 0.000 0.447 62 R N 0.149 120.625 120.500 -0.039 0.000 2.083 62 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 62 R C 2.004 178.204 176.300 -0.167 0.000 1.137 62 R CA 1.676 57.708 56.100 -0.114 0.000 0.951 62 R CB -0.158 30.033 30.300 -0.182 0.000 0.851 62 R HN 0.129 nan 8.270 nan 0.000 0.434 63 E N -0.129 119.890 120.200 -0.302 0.000 2.085 63 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 63 E C 1.980 178.655 176.600 0.125 0.000 0.994 63 E CA 1.793 57.993 56.400 -0.333 0.000 0.801 63 E CB -0.461 28.811 29.700 -0.714 0.000 0.743 63 E HN 0.389 nan 8.360 nan 0.000 0.453 64 T N 1.833 116.550 114.554 0.272 0.000 2.788 64 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 64 T C 1.771 176.543 174.700 0.121 0.000 1.044 64 T CA 0.984 63.287 62.100 0.339 0.000 1.139 64 T CB -0.013 69.060 68.868 0.342 0.000 0.867 64 T HN 0.059 nan 8.240 nan 0.000 0.454 65 Q N 1.233 121.070 119.800 0.060 0.000 2.084 65 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 65 Q C 2.299 178.273 176.000 -0.044 0.000 0.978 65 Q CA 1.377 57.184 55.803 0.007 0.000 0.844 65 Q CB -0.302 28.436 28.738 -0.000 0.000 0.898 65 Q HN 0.501 nan 8.270 nan 0.000 0.426 66 K N 0.458 120.822 120.400 -0.059 0.000 2.103 66 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 66 K C 2.074 178.599 176.600 -0.125 0.000 1.048 66 K CA 1.262 57.495 56.287 -0.090 0.000 0.930 66 K CB -0.210 32.215 32.500 -0.125 0.000 0.716 66 K HN 0.171 nan 8.250 nan 0.000 0.444 67 A N 1.825 124.550 122.820 -0.159 0.000 1.877 67 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 67 A C 1.811 179.082 177.584 -0.522 0.000 1.186 67 A CA 1.504 53.256 52.037 -0.475 0.000 0.620 67 A CB -0.258 18.038 19.000 -1.173 0.000 0.822 67 A HN 0.071 nan 8.150 nan 0.000 0.443 68 K N -0.363 119.854 120.400 -0.305 0.000 2.103 68 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 68 K C 2.042 178.555 176.600 -0.145 0.000 1.048 68 K CA 1.383 57.569 56.287 -0.169 0.000 0.930 68 K CB -1.104 31.367 32.500 -0.049 0.000 0.716 68 K HN 0.499 nan 8.250 nan 0.000 0.444 69 G N 1.354 110.081 108.800 -0.122 0.000 2.402 69 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 69 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 69 G C 1.491 176.373 174.900 -0.030 0.000 1.162 69 G CA 0.188 45.254 45.100 -0.057 0.000 0.777 69 G HN 0.221 nan 8.290 nan 0.000 0.539 70 Q N 0.577 120.303 119.800 -0.123 0.000 2.124 70 Q HA -0.094 4.245 4.340 -0.000 0.000 0.202 70 Q C 2.411 178.387 176.000 -0.039 0.000 0.977 70 Q CA 1.245 57.036 55.803 -0.020 0.000 0.850 70 Q CB -0.355 28.293 28.738 -0.150 0.000 0.901 70 Q HN 0.652 nan 8.270 nan 0.000 0.429 71 E N 0.277 120.190 120.200 -0.479 0.000 2.070 71 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 71 E C 2.068 178.683 176.600 0.025 0.000 1.004 71 E CA 0.952 57.147 56.400 -0.342 0.000 0.805 71 E CB 0.079 29.618 29.700 -0.269 0.000 0.744 71 E HN 0.313 nan 8.360 nan 0.000 0.451 72 Q N -0.465 119.360 119.800 0.041 0.000 2.119 72 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 72 Q C 1.795 177.873 176.000 0.129 0.000 0.972 72 Q CA 0.997 56.843 55.803 0.073 0.000 0.847 72 Q CB -0.483 28.279 28.738 0.039 0.000 0.903 72 Q HN 0.456 nan 8.270 nan 0.000 0.433 73 W N 0.421 121.727 121.300 0.010 0.000 2.355 73 W HA -0.189 4.471 4.660 -0.000 0.000 0.309 73 W C 1.627 178.119 176.519 -0.044 0.000 1.206 73 W CA 1.233 58.560 57.345 -0.030 0.000 1.284 73 W CB -0.302 29.134 29.460 -0.041 0.000 1.145 73 W HN 0.033 nan 8.180 nan 0.000 0.502 74 F N 0.305 120.490 119.950 0.391 0.000 2.234 74 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 74 F C 2.694 178.532 175.800 0.063 0.000 1.087 74 F CA 2.002 60.185 58.000 0.305 0.000 1.340 74 F CB -0.966 38.248 39.000 0.357 0.000 1.031 74 F HN -0.165 nan 8.300 nan 0.000 0.500 75 R N 0.467 121.086 120.500 0.198 0.000 2.062 75 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 75 R C 2.068 178.337 176.300 -0.051 0.000 1.136 75 R CA 1.849 57.995 56.100 0.077 0.000 0.948 75 R CB -0.624 29.712 30.300 0.059 0.000 0.845 75 R HN 0.166 nan 8.270 nan 0.000 0.430 76 V N 0.730 120.567 119.914 -0.129 0.000 2.407 76 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 76 V C 2.315 178.200 176.094 -0.349 0.000 1.055 76 V CA 2.044 64.207 62.300 -0.229 0.000 1.049 76 V CB -0.300 31.364 31.823 -0.266 0.000 0.662 76 V HN 0.375 nan 8.190 nan 0.000 0.455 77 S N 0.002 115.413 115.700 -0.483 0.000 2.383 77 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 77 S C 1.907 176.245 174.600 -0.438 0.000 1.026 77 S CA 1.030 58.870 58.200 -0.602 0.000 0.981 77 S CB -0.336 62.322 63.200 -0.903 0.000 0.818 77 S HN 0.319 nan 8.310 nan 0.000 0.472 78 L N 2.128 123.206 121.223 -0.242 0.000 2.042 78 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 78 L C 2.480 179.218 176.870 -0.221 0.000 1.076 78 L CA 1.598 56.349 54.840 -0.147 0.000 0.749 78 L CB -1.040 41.044 42.059 0.042 0.000 0.893 78 L HN 0.254 nan 8.230 nan 0.000 0.432 79 R N -0.404 119.971 120.500 -0.209 0.000 2.083 79 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 79 R C 1.982 178.082 176.300 -0.333 0.000 1.137 79 R CA 1.658 57.631 56.100 -0.212 0.000 0.951 79 R CB -0.117 30.078 30.300 -0.175 0.000 0.851 79 R HN 0.432 nan 8.270 nan 0.000 0.434 80 N N 1.010 119.433 118.700 -0.461 0.000 2.069 80 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 80 N C 1.944 176.833 175.510 -1.035 0.000 1.031 80 N CA 1.333 53.943 53.050 -0.734 0.000 0.852 80 N CB -0.501 37.514 38.487 -0.786 0.000 1.018 80 N HN 0.244 nan 8.380 nan 0.000 0.423 81 L N 0.131 120.845 121.223 -0.847 0.000 2.127 81 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 81 L C 2.172 178.866 176.870 -0.294 0.000 1.089 81 L CA 0.489 54.936 54.840 -0.655 0.000 0.757 81 L CB -0.411 41.065 42.059 -0.973 0.000 0.899 81 L HN 0.124 nan 8.230 nan 0.000 0.434 82 L N 0.156 121.201 121.223 -0.297 0.000 2.079 82 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 82 L C 2.383 179.199 176.870 -0.090 0.000 1.081 82 L CA 2.082 56.828 54.840 -0.157 0.000 0.752 82 L CB -0.955 41.000 42.059 -0.174 0.000 0.896 82 L HN 0.173 nan 8.230 nan 0.000 0.433 83 G N -2.188 106.501 108.800 -0.185 0.000 2.394 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.214 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.214 83 G C 1.331 176.230 174.900 -0.001 0.000 1.176 83 G CA 0.574 45.610 45.100 -0.106 0.000 0.786 83 G HN 0.343 nan 8.290 nan 0.000 0.533 84 Y N 0.018 120.224 120.300 -0.157 0.000 2.193 84 Y HA -0.099 4.451 4.550 -0.000 0.000 0.285 84 Y C 2.074 177.768 175.900 -0.342 0.000 1.166 84 Y CA 0.258 58.188 58.100 -0.283 0.000 1.181 84 Y CB -0.819 37.393 38.460 -0.414 0.000 0.976 84 Y HN 0.336 nan 8.280 nan 0.000 0.520 85 Y N -0.677 119.694 120.300 0.120 0.000 2.458 85 Y HA 0.146 4.696 4.550 -0.000 0.000 0.256 85 Y C 0.923 176.858 175.900 0.058 0.000 1.159 85 Y CA -0.257 57.903 58.100 0.101 0.000 1.261 85 Y CB -0.283 38.265 38.460 0.147 0.000 1.119 85 Y HN 0.078 nan 8.280 nan 0.000 0.524 86 N N 1.570 120.350 118.700 0.133 0.000 2.725 86 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 86 N C -0.875 174.689 175.510 0.090 0.000 1.031 86 N CA 0.482 53.582 53.050 0.082 0.000 0.720 86 N CB -0.964 37.563 38.487 0.067 0.000 0.930 86 N HN 0.483 nan 8.380 nan 0.000 0.543 87 Q N 0.130 119.978 119.800 0.082 0.000 2.235 87 Q HA 0.436 4.775 4.340 -0.000 0.000 0.250 87 Q C -0.012 176.018 176.000 0.051 0.000 0.909 87 Q CA -0.612 55.232 55.803 0.068 0.000 0.910 87 Q CB 1.029 29.776 28.738 0.016 0.000 1.223 87 Q HN 0.405 nan 8.270 nan 0.000 0.432 88 S N 1.287 117.032 115.700 0.075 0.000 2.568 88 S HA 0.247 4.716 4.470 -0.000 0.000 0.282 88 S C 0.140 174.788 174.600 0.080 0.000 1.338 88 S CA -0.558 57.681 58.200 0.065 0.000 1.045 88 S CB 0.804 64.042 63.200 0.063 0.000 0.873 88 S HN 0.718 nan 8.310 nan 0.000 0.516 89 A N 2.156 125.009 122.820 0.054 0.000 2.364 89 A HA 0.632 4.952 4.320 -0.000 0.000 0.258 89 A C 1.314 178.944 177.584 0.076 0.000 1.131 89 A CA 0.276 52.347 52.037 0.057 0.000 0.800 89 A CB -1.129 17.890 19.000 0.031 0.000 1.086 89 A HN 1.962 nan 8.150 nan 0.000 0.508 90 G N -1.411 107.431 108.800 0.070 0.000 2.525 90 G HA2 0.407 4.367 3.960 -0.000 0.000 0.248 90 G HA3 0.407 4.367 3.960 -0.000 0.000 0.248 90 G C 1.385 176.335 174.900 0.084 0.000 1.238 90 G CA 0.570 45.705 45.100 0.058 0.000 0.926 90 G HN 3.041 nan 8.290 nan 0.000 0.574 91 G N -1.560 107.259 108.800 0.033 0.000 3.085 91 G HA2 0.289 4.249 3.960 -0.000 0.000 0.455 91 G HA3 0.289 4.249 3.960 -0.000 0.000 0.455 91 G C 0.275 175.102 174.900 -0.122 0.000 1.592 91 G CA 1.091 46.163 45.100 -0.047 0.000 1.083 91 G HN 2.261 nan 8.290 nan 0.000 0.574 92 S N 0.824 116.330 115.700 -0.324 0.000 2.482 92 S HA 0.746 5.216 4.470 -0.000 0.000 0.303 92 S C -0.334 173.897 174.600 -0.614 0.000 1.091 92 S CA -0.691 57.340 58.200 -0.281 0.000 1.057 92 S CB 0.730 63.845 63.200 -0.141 0.000 1.031 92 S HN 0.729 nan 8.310 nan 0.000 0.485 93 H N 1.200 120.280 119.070 0.017 0.000 2.865 93 H HA 0.516 5.072 4.556 -0.000 0.000 0.372 93 H C -0.311 175.040 175.328 0.038 0.000 1.173 93 H CA -0.612 55.428 56.048 -0.014 0.000 1.147 93 H CB 1.853 31.658 29.762 0.072 0.000 1.805 93 H HN 0.689 nan 8.280 nan 0.000 0.553 94 T N -0.070 114.537 114.554 0.089 0.000 2.863 94 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 94 T C -0.973 173.894 174.700 0.278 0.000 1.009 94 T CA -0.854 61.335 62.100 0.149 0.000 0.989 94 T CB 1.501 70.410 68.868 0.068 0.000 1.004 94 T HN 0.242 nan 8.240 nan 0.000 0.455 95 L N 2.190 123.632 121.223 0.364 0.000 2.385 95 L HA 0.657 4.997 4.340 -0.000 0.000 0.273 95 L C -0.833 176.333 176.870 0.494 0.000 0.990 95 L CA -0.225 54.902 54.840 0.477 0.000 0.821 95 L CB 1.972 44.349 42.059 0.531 0.000 1.279 95 L HN 0.933 nan 8.230 nan 0.000 0.412 96 Q N 3.142 123.224 119.800 0.469 0.000 2.451 96 Q HA 0.662 5.002 4.340 -0.000 0.000 0.281 96 Q C -1.645 174.612 176.000 0.428 0.000 1.099 96 Q CA -0.737 55.299 55.803 0.389 0.000 0.806 96 Q CB 2.880 31.736 28.738 0.197 0.000 1.419 96 Q HN 0.654 nan 8.270 nan 0.000 0.427 97 Q N 1.470 121.438 119.800 0.281 0.000 2.340 97 Q HA 0.591 4.930 4.340 -0.000 0.000 0.276 97 Q C -1.860 174.087 176.000 -0.087 0.000 1.048 97 Q CA -0.448 55.367 55.803 0.020 0.000 0.832 97 Q CB 2.017 30.829 28.738 0.124 0.000 1.373 97 Q HN 0.645 nan 8.270 nan 0.000 0.409 98 M N 2.595 122.065 119.600 -0.217 0.000 2.263 98 M HA 0.448 4.928 4.480 -0.000 0.000 0.295 98 M C -1.109 175.172 176.300 -0.032 0.000 1.028 98 M CA -0.632 54.546 55.300 -0.203 0.000 0.921 98 M CB 2.315 34.632 32.600 -0.472 0.000 1.601 98 M HN 0.758 nan 8.290 nan 0.000 0.440 99 S N 1.656 117.455 115.700 0.165 0.000 2.595 99 S HA 1.060 5.530 4.470 -0.000 0.000 0.281 99 S C -0.454 174.388 174.600 0.405 0.000 1.117 99 S CA -0.335 58.005 58.200 0.233 0.000 0.873 99 S CB 2.696 66.004 63.200 0.180 0.000 1.108 99 S HN 1.135 nan 8.310 nan 0.000 0.477 100 G N -0.482 108.579 108.800 0.434 0.000 2.343 100 G HA2 0.452 4.412 3.960 -0.000 0.000 0.289 100 G HA3 0.452 4.412 3.960 -0.000 0.000 0.289 100 G C -0.928 174.204 174.900 0.386 0.000 1.295 100 G CA -0.151 45.211 45.100 0.438 0.000 0.869 100 G HN 2.082 nan 8.290 nan 0.000 0.522 101 c N -0.964 117.820 118.600 0.307 0.000 2.994 101 c HA 0.890 5.459 4.570 -0.000 0.000 0.305 101 c C -1.338 172.877 174.090 0.208 0.000 1.251 101 c CA -1.252 55.229 56.329 0.253 0.000 1.478 101 c CB 1.746 44.334 42.510 0.129 0.000 1.922 101 c HN 0.739 nan 8.230 nan 0.000 0.472 102 D N 1.652 122.176 120.400 0.207 0.000 2.256 102 D HA 0.673 5.313 4.640 -0.000 0.000 0.246 102 D C -0.538 175.789 176.300 0.044 0.000 1.042 102 D CA -0.053 54.021 54.000 0.123 0.000 0.841 102 D CB 1.847 42.755 40.800 0.180 0.000 1.223 102 D HN 0.602 nan 8.370 nan 0.000 0.470 103 L N 1.163 122.366 121.223 -0.034 0.000 2.325 103 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 103 L C 1.216 178.032 176.870 -0.092 0.000 1.023 103 L CA -0.866 53.931 54.840 -0.073 0.000 0.811 103 L CB 1.803 43.739 42.059 -0.204 0.000 1.249 103 L HN 0.333 nan 8.230 nan 0.000 0.431 104 G N -0.007 108.774 108.800 -0.032 0.000 2.525 104 G HA2 0.232 4.191 3.960 -0.000 0.000 0.287 104 G HA3 0.232 4.191 3.960 -0.000 0.000 0.287 104 G C 0.970 175.873 174.900 0.005 0.000 1.350 104 G CA 0.253 45.341 45.100 -0.020 0.000 1.039 104 G HN 0.718 nan 8.290 nan 0.000 0.513 105 S N -0.343 115.382 115.700 0.042 0.000 2.399 105 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 105 S C 1.438 176.192 174.600 0.256 0.000 1.022 105 S CA 1.817 60.090 58.200 0.121 0.000 0.983 105 S CB -0.315 62.928 63.200 0.072 0.000 0.803 105 S HN 0.703 nan 8.310 nan 0.000 0.480 106 D N -1.122 119.391 120.400 0.189 0.000 2.338 106 D HA -0.103 4.537 4.640 -0.000 0.000 0.239 106 D C -0.260 176.244 176.300 0.340 0.000 1.095 106 D CA -0.106 54.017 54.000 0.206 0.000 0.888 106 D CB -0.708 40.163 40.800 0.119 0.000 0.899 106 D HN 0.527 nan 8.370 nan 0.000 0.525 107 W N 1.331 122.659 121.300 0.047 0.000 3.962 107 W HA -0.258 4.402 4.660 -0.000 0.000 0.305 107 W C 0.680 177.260 176.519 0.102 0.000 1.121 107 W CA 0.304 57.683 57.345 0.057 0.000 0.707 107 W CB -1.926 27.564 29.460 0.049 0.000 2.160 107 W HN 0.134 nan 8.180 nan 0.000 1.520 108 R N 0.511 121.153 120.500 0.236 0.000 2.596 108 R HA 0.487 4.827 4.340 -0.000 0.000 0.267 108 R C 0.211 176.576 176.300 0.108 0.000 1.026 108 R CA -1.103 55.102 56.100 0.174 0.000 1.087 108 R CB 0.567 30.937 30.300 0.118 0.000 1.132 108 R HN -0.095 nan 8.270 nan 0.000 0.531 109 L N 3.306 124.582 121.223 0.088 0.000 2.540 109 L HA -0.014 4.325 4.340 -0.000 0.000 0.276 109 L C 0.406 177.295 176.870 0.032 0.000 1.212 109 L CA 0.905 55.777 54.840 0.053 0.000 0.893 109 L CB 0.573 42.652 42.059 0.033 0.000 1.138 109 L HN 0.774 nan 8.230 nan 0.000 0.491 110 L N 4.249 125.487 121.223 0.024 0.000 2.653 110 L HA 0.438 4.778 4.340 -0.000 0.000 0.230 110 L C 0.400 177.263 176.870 -0.011 0.000 1.055 110 L CA -0.211 54.636 54.840 0.012 0.000 0.880 110 L CB 0.123 42.193 42.059 0.019 0.000 1.195 110 L HN 0.801 nan 8.230 nan 0.000 0.492 111 R N -0.797 119.698 120.500 -0.008 0.000 2.833 111 R HA 0.428 4.768 4.340 -0.000 0.000 0.259 111 R C -1.415 174.829 176.300 -0.092 0.000 1.047 111 R CA -0.093 55.946 56.100 -0.102 0.000 0.916 111 R CB 1.047 31.234 30.300 -0.187 0.000 1.259 111 R HN 0.112 nan 8.270 nan 0.000 0.482 112 G N 1.750 110.428 108.800 -0.203 0.000 2.454 112 G HA2 0.669 4.628 3.960 -0.000 0.000 0.329 112 G HA3 0.669 4.628 3.960 -0.000 0.000 0.329 112 G C -1.781 172.950 174.900 -0.282 0.000 1.177 112 G CA -0.303 44.751 45.100 -0.076 0.000 0.951 112 G HN 0.333 nan 8.290 nan 0.000 0.485 113 Y N -0.133 120.203 120.300 0.059 0.000 2.492 113 Y HA 0.635 5.184 4.550 -0.000 0.000 0.346 113 Y C -0.509 175.404 175.900 0.021 0.000 0.997 113 Y CA -1.241 56.881 58.100 0.037 0.000 1.025 113 Y CB 2.789 41.280 38.460 0.052 0.000 1.263 113 Y HN 0.379 nan 8.280 nan 0.000 0.454 114 L N 4.010 125.301 121.223 0.113 0.000 2.620 114 L HA 0.450 4.790 4.340 -0.000 0.000 0.261 114 L C -1.651 175.211 176.870 -0.013 0.000 0.978 114 L CA -0.371 54.446 54.840 -0.038 0.000 0.897 114 L CB 1.343 43.327 42.059 -0.125 0.000 1.207 114 L HN 0.888 nan 8.230 nan 0.000 0.425 115 Q N 3.901 123.628 119.800 -0.123 0.000 2.372 115 Q HA 0.666 5.005 4.340 -0.000 0.000 0.273 115 Q C -1.588 174.291 176.000 -0.201 0.000 1.078 115 Q CA -0.519 55.274 55.803 -0.017 0.000 0.806 115 Q CB 3.197 31.966 28.738 0.051 0.000 1.332 115 Q HN 0.420 nan 8.270 nan 0.000 0.435 116 F N 0.535 120.642 119.950 0.261 0.000 2.546 116 F HA 0.833 5.359 4.527 -0.000 0.000 0.320 116 F C -0.208 175.770 175.800 0.296 0.000 1.076 116 F CA -0.869 57.304 58.000 0.288 0.000 0.928 116 F CB 2.069 41.285 39.000 0.360 0.000 1.189 116 F HN 0.583 nan 8.300 nan 0.000 0.465 117 A N 2.168 125.263 122.820 0.457 0.000 2.449 117 A HA 0.701 5.021 4.320 -0.000 0.000 0.302 117 A C -2.385 175.429 177.584 0.384 0.000 1.048 117 A CA -0.603 51.655 52.037 0.368 0.000 0.708 117 A CB 1.222 20.357 19.000 0.225 0.000 1.274 117 A HN 0.658 nan 8.150 nan 0.000 0.410 118 Y N 1.418 121.827 120.300 0.181 0.000 2.364 118 Y HA 0.464 5.014 4.550 -0.000 0.000 0.340 118 Y C 0.404 176.336 175.900 0.053 0.000 0.975 118 Y CA -0.869 57.276 58.100 0.074 0.000 1.089 118 Y CB 1.214 39.663 38.460 -0.019 0.000 1.192 118 Y HN 0.912 nan 8.280 nan 0.000 0.454 119 E N 3.558 123.507 120.200 -0.419 0.000 2.586 119 E HA -0.242 4.108 4.350 -0.000 0.000 0.259 119 E C 1.020 177.549 176.600 -0.118 0.000 1.107 119 E CA 1.265 57.450 56.400 -0.358 0.000 0.754 119 E CB -1.734 27.663 29.700 -0.506 0.000 1.335 119 E HN 1.333 nan 8.360 nan 0.000 0.411 120 G N -0.175 108.614 108.800 -0.017 0.000 2.148 120 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.254 120 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.254 120 G C 0.205 175.133 174.900 0.046 0.000 0.981 120 G CA 0.720 45.834 45.100 0.022 0.000 0.670 120 G HN 0.324 nan 8.290 nan 0.000 0.528 121 R N -0.007 120.539 120.500 0.077 0.000 2.750 121 R HA 0.387 4.727 4.340 -0.000 0.000 0.281 121 R C -0.984 175.429 176.300 0.189 0.000 0.972 121 R CA -1.144 55.020 56.100 0.107 0.000 0.912 121 R CB 1.107 31.457 30.300 0.082 0.000 1.187 121 R HN 0.085 nan 8.270 nan 0.000 0.464 122 D N 1.598 122.099 120.400 0.168 0.000 2.583 122 D HA -0.131 4.509 4.640 -0.000 0.000 0.232 122 D C -0.067 176.403 176.300 0.282 0.000 1.128 122 D CA 1.002 55.126 54.000 0.205 0.000 0.859 122 D CB 0.513 41.399 40.800 0.142 0.000 1.169 122 D HN 0.477 nan 8.370 nan 0.000 0.481 123 Y N 2.940 123.368 120.300 0.213 0.000 2.891 123 Y HA 0.386 4.936 4.550 -0.000 0.000 0.228 123 Y C 0.156 176.159 175.900 0.172 0.000 1.000 123 Y CA 0.007 58.234 58.100 0.211 0.000 1.491 123 Y CB 0.596 39.205 38.460 0.250 0.000 1.394 123 Y HN 0.418 nan 8.280 nan 0.000 0.477 124 I N 0.859 121.623 120.570 0.324 0.000 2.722 124 I HA 0.677 4.846 4.170 -0.000 0.000 0.295 124 I C -1.789 174.629 176.117 0.502 0.000 1.161 124 I CA -0.971 60.481 61.300 0.254 0.000 1.032 124 I CB 2.004 40.049 38.000 0.076 0.000 1.244 124 I HN 0.231 nan 8.210 nan 0.000 0.421 125 A N 6.211 129.314 122.820 0.471 0.000 2.475 125 A HA 0.688 5.008 4.320 -0.000 0.000 0.301 125 A C -1.834 175.992 177.584 0.404 0.000 1.059 125 A CA -0.548 51.749 52.037 0.433 0.000 0.710 125 A CB 1.715 20.858 19.000 0.239 0.000 1.288 125 A HN 0.628 nan 8.150 nan 0.000 0.408 126 L N 1.977 123.305 121.223 0.174 0.000 2.319 126 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 126 L C 0.320 177.084 176.870 -0.177 0.000 1.099 126 L CA 0.198 54.857 54.840 -0.302 0.000 0.828 126 L CB -0.086 41.698 42.059 -0.457 0.000 1.150 126 L HN 0.783 nan 8.230 nan 0.000 0.442 127 N N 2.979 121.561 118.700 -0.197 0.000 2.415 127 N HA -0.039 4.701 4.740 -0.000 0.000 0.248 127 N C 0.701 176.117 175.510 -0.157 0.000 1.271 127 N CA 0.116 53.091 53.050 -0.126 0.000 0.913 127 N CB 0.544 38.977 38.487 -0.091 0.000 1.129 127 N HN 0.754 nan 8.380 nan 0.000 0.444 128 E N 0.699 120.816 120.200 -0.138 0.000 2.273 128 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 128 E C 0.533 177.053 176.600 -0.133 0.000 1.002 128 E CA 1.586 57.889 56.400 -0.162 0.000 0.828 128 E CB 0.057 29.674 29.700 -0.137 0.000 0.747 128 E HN 0.609 nan 8.360 nan 0.000 0.491 129 D N -0.324 120.008 120.400 -0.113 0.000 2.347 129 D HA -0.141 4.499 4.640 -0.000 0.000 0.215 129 D C 0.698 176.936 176.300 -0.104 0.000 0.976 129 D CA 0.118 54.063 54.000 -0.092 0.000 0.884 129 D CB 0.019 40.776 40.800 -0.072 0.000 0.915 129 D HN 0.158 nan 8.370 nan 0.000 0.526 130 L N -1.183 119.950 121.223 -0.149 0.000 4.040 130 L HA -0.247 4.093 4.340 -0.000 0.000 0.410 130 L C 0.705 177.480 176.870 -0.160 0.000 1.187 130 L CA 0.747 55.490 54.840 -0.161 0.000 0.956 130 L CB -2.304 39.701 42.059 -0.089 0.000 2.022 130 L HN 0.287 nan 8.230 nan 0.000 0.897 131 K N -2.393 117.897 120.400 -0.184 0.000 2.550 131 K HA 0.273 4.593 4.320 -0.000 0.000 0.205 131 K C 0.651 177.144 176.600 -0.178 0.000 1.429 131 K CA 0.805 57.016 56.287 -0.127 0.000 0.997 131 K CB 0.815 33.284 32.500 -0.051 0.000 1.328 131 K HN 0.343 nan 8.250 nan 0.000 0.546 132 T N -0.093 114.330 114.554 -0.218 0.000 2.925 132 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 132 T C -0.888 173.631 174.700 -0.301 0.000 1.021 132 T CA -0.689 61.321 62.100 -0.151 0.000 1.042 132 T CB 1.191 70.041 68.868 -0.030 0.000 1.037 132 T HN 0.052 nan 8.240 nan 0.000 0.481 133 W N 0.545 121.918 121.300 0.121 0.000 2.578 133 W HA 0.548 5.208 4.660 -0.000 0.000 0.346 133 W C -0.119 176.443 176.519 0.071 0.000 1.075 133 W CA -0.705 56.720 57.345 0.133 0.000 1.233 133 W CB 1.373 30.943 29.460 0.184 0.000 1.358 133 W HN 0.463 nan 8.180 nan 0.000 0.574 134 T N 2.352 117.095 114.554 0.315 0.000 2.809 134 T HA 0.613 4.963 4.350 -0.000 0.000 0.296 134 T C -0.341 174.440 174.700 0.134 0.000 1.015 134 T CA -0.527 61.675 62.100 0.169 0.000 0.954 134 T CB 0.785 69.725 68.868 0.119 0.000 0.950 134 T HN 0.492 nan 8.240 nan 0.000 0.450 135 A N 2.143 124.987 122.820 0.040 0.000 2.290 135 A HA 0.751 5.071 4.320 -0.000 0.000 0.310 135 A C 1.311 178.853 177.584 -0.069 0.000 1.202 135 A CA -0.594 51.391 52.037 -0.087 0.000 0.837 135 A CB 0.489 19.387 19.000 -0.171 0.000 1.139 135 A HN 0.958 nan 8.150 nan 0.000 0.509 136 A N 2.086 124.856 122.820 -0.082 0.000 2.067 136 A HA 0.309 4.629 4.320 -0.000 0.000 0.217 136 A C 0.701 178.271 177.584 -0.023 0.000 1.156 136 A CA 1.581 53.607 52.037 -0.018 0.000 0.683 136 A CB -0.278 18.745 19.000 0.038 0.000 0.808 136 A HN 0.923 nan 8.150 nan 0.000 0.455 137 D N -4.023 116.331 120.400 -0.076 0.000 2.812 137 D HA 0.294 4.934 4.640 -0.000 0.000 0.318 137 D C 0.739 176.971 176.300 -0.114 0.000 1.234 137 D CA -0.674 53.301 54.000 -0.041 0.000 0.989 137 D CB -0.191 40.648 40.800 0.064 0.000 1.442 137 D HN -0.165 nan 8.370 nan 0.000 0.537 138 M N 0.151 119.696 119.600 -0.092 0.000 2.065 138 M HA -0.056 4.424 4.480 -0.000 0.000 0.259 138 M C 2.139 178.285 176.300 -0.257 0.000 1.069 138 M CA 2.259 57.469 55.300 -0.149 0.000 1.110 138 M CB -1.550 30.981 32.600 -0.115 0.000 1.328 138 M HN 0.697 nan 8.290 nan 0.000 0.405 139 A N 0.301 122.941 122.820 -0.300 0.000 1.908 139 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 139 A C 2.408 179.709 177.584 -0.472 0.000 1.181 139 A CA 2.368 54.129 52.037 -0.460 0.000 0.627 139 A CB -0.970 17.638 19.000 -0.653 0.000 0.818 139 A HN 0.527 nan 8.150 nan 0.000 0.445 140 A N -1.286 121.220 122.820 -0.524 0.000 2.015 140 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 140 A C 2.034 179.297 177.584 -0.535 0.000 1.163 140 A CA 1.519 53.047 52.037 -0.847 0.000 0.646 140 A CB -0.398 18.000 19.000 -1.004 0.000 0.806 140 A HN 0.519 nan 8.150 nan 0.000 0.448 141 Q N -0.202 119.371 119.800 -0.379 0.000 2.170 141 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 141 Q C 2.026 177.834 176.000 -0.321 0.000 0.976 141 Q CA 1.255 56.890 55.803 -0.280 0.000 0.858 141 Q CB -0.474 28.143 28.738 -0.202 0.000 0.907 141 Q HN 0.793 nan 8.270 nan 0.000 0.433 142 I N 0.353 120.671 120.570 -0.420 0.000 2.179 142 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 142 I C 2.187 178.025 176.117 -0.465 0.000 1.088 142 I CA 1.415 62.438 61.300 -0.461 0.000 1.357 142 I CB -0.442 37.123 38.000 -0.724 0.000 1.051 142 I HN 0.139 nan 8.210 nan 0.000 0.409 143 T N 0.239 114.456 114.554 -0.562 0.000 2.746 143 T HA -0.227 4.122 4.350 -0.000 0.000 0.267 143 T C 1.989 176.198 174.700 -0.819 0.000 1.039 143 T CA 1.489 63.152 62.100 -0.728 0.000 1.142 143 T CB -0.310 68.095 68.868 -0.771 0.000 0.866 143 T HN 0.312 nan 8.240 nan 0.000 0.444 144 R N 0.929 121.084 120.500 -0.575 0.000 2.083 144 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 144 R C 2.522 178.723 176.300 -0.165 0.000 1.137 144 R CA 1.491 57.383 56.100 -0.347 0.000 0.951 144 R CB -0.118 30.098 30.300 -0.140 0.000 0.851 144 R HN 0.279 nan 8.270 nan 0.000 0.434 145 R N 0.230 120.632 120.500 -0.162 0.000 2.096 145 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 145 R C 2.408 178.684 176.300 -0.040 0.000 1.127 145 R CA 1.830 57.885 56.100 -0.075 0.000 0.968 145 R CB -0.162 30.078 30.300 -0.099 0.000 0.861 145 R HN 0.216 nan 8.270 nan 0.000 0.440 146 K N -0.342 119.998 120.400 -0.100 0.000 2.057 146 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 146 K C 1.451 178.156 176.600 0.175 0.000 1.050 146 K CA 1.176 57.459 56.287 -0.007 0.000 0.935 146 K CB 0.029 32.485 32.500 -0.073 0.000 0.715 146 K HN 0.137 nan 8.250 nan 0.000 0.439 147 W N 1.950 123.177 121.300 -0.121 0.000 2.467 147 W HA 0.003 4.663 4.660 -0.000 0.000 0.275 147 W C 1.579 178.134 176.519 0.060 0.000 1.239 147 W CA 0.460 57.744 57.345 -0.102 0.000 1.266 147 W CB -0.423 28.795 29.460 -0.404 0.000 1.112 147 W HN 0.244 nan 8.180 nan 0.000 0.576 148 E N -0.060 120.316 120.200 0.293 0.000 2.204 148 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 148 E C 1.864 178.581 176.600 0.195 0.000 0.990 148 E CA 1.151 57.719 56.400 0.280 0.000 0.821 148 E CB -0.239 29.585 29.700 0.206 0.000 0.750 148 E HN 0.463 nan 8.360 nan 0.000 0.477 149 Q N 0.131 120.023 119.800 0.153 0.000 2.187 149 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 149 Q C 2.188 178.251 176.000 0.105 0.000 0.957 149 Q CA 1.405 57.273 55.803 0.107 0.000 0.857 149 Q CB 0.172 28.957 28.738 0.077 0.000 0.929 149 Q HN 0.191 nan 8.270 nan 0.000 0.453 150 S N -0.962 114.815 115.700 0.128 0.000 2.558 150 S HA 0.178 4.648 4.470 -0.000 0.000 0.217 150 S C 1.372 176.021 174.600 0.083 0.000 0.975 150 S CA 0.250 58.502 58.200 0.086 0.000 0.912 150 S CB 0.371 63.609 63.200 0.063 0.000 0.776 150 S HN 0.452 nan 8.310 nan 0.000 0.526 151 G N 1.172 110.057 108.800 0.142 0.000 2.273 151 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.280 151 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.280 151 G C 0.884 175.867 174.900 0.140 0.000 1.047 151 G CA 0.249 45.438 45.100 0.148 0.000 0.869 151 G HN 1.088 nan 8.290 nan 0.000 0.502 152 A N -0.246 122.666 122.820 0.153 0.000 1.933 152 A HA 0.291 4.611 4.320 -0.000 0.000 0.218 152 A C 2.849 180.610 177.584 0.295 0.000 1.175 152 A CA 2.410 54.464 52.037 0.028 0.000 0.628 152 A CB -0.721 18.088 19.000 -0.318 0.000 0.814 152 A HN 1.899 nan 8.150 nan 0.000 0.444 153 A N 0.093 123.253 122.820 0.565 0.000 1.940 153 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 153 A C 1.865 179.587 177.584 0.229 0.000 1.176 153 A CA 1.732 54.037 52.037 0.446 0.000 0.631 153 A CB -0.567 18.539 19.000 0.177 0.000 0.814 153 A HN 0.680 nan 8.150 nan 0.000 0.446 154 E N -1.387 118.911 120.200 0.162 0.000 2.077 154 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 154 E C 1.927 178.573 176.600 0.077 0.000 0.989 154 E CA 1.414 57.871 56.400 0.095 0.000 0.800 154 E CB -0.375 29.370 29.700 0.076 0.000 0.746 154 E HN 0.898 nan 8.360 nan 0.000 0.452 155 H N -0.031 119.013 119.070 -0.043 0.000 2.290 155 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 155 H C 1.659 176.941 175.328 -0.076 0.000 1.087 155 H CA 1.947 57.911 56.048 -0.140 0.000 1.291 155 H CB -0.199 29.352 29.762 -0.353 0.000 1.369 155 H HN 0.152 nan 8.280 nan 0.000 0.492 156 Y N 0.813 121.184 120.300 0.119 0.000 2.242 156 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 156 Y C 2.752 178.697 175.900 0.074 0.000 1.137 156 Y CA 1.511 59.677 58.100 0.110 0.000 1.181 156 Y CB -0.465 38.111 38.460 0.193 0.000 0.989 156 Y HN 0.240 nan 8.280 nan 0.000 0.527 157 K N 0.441 120.950 120.400 0.182 0.000 2.032 157 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 157 K C 2.282 178.908 176.600 0.044 0.000 1.048 157 K CA 1.434 57.770 56.287 0.081 0.000 0.927 157 K CB -0.347 32.177 32.500 0.039 0.000 0.712 157 K HN 0.253 nan 8.250 nan 0.000 0.441 158 A N 0.331 123.159 122.820 0.012 0.000 1.933 158 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 158 A C 2.060 179.642 177.584 -0.003 0.000 1.175 158 A CA 1.499 53.525 52.037 -0.019 0.000 0.628 158 A CB -0.832 18.135 19.000 -0.056 0.000 0.814 158 A HN 0.645 nan 8.150 nan 0.000 0.444 159 Y N 0.501 120.744 120.300 -0.094 0.000 2.184 159 Y HA -0.070 4.479 4.550 -0.000 0.000 0.290 159 Y C 1.839 177.765 175.900 0.045 0.000 1.129 159 Y CA 1.697 59.775 58.100 -0.038 0.000 1.144 159 Y CB -0.325 38.110 38.460 -0.042 0.000 0.995 159 Y HN 0.184 nan 8.280 nan 0.000 0.513 160 L N 0.093 121.284 121.223 -0.053 0.000 2.201 160 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 160 L C 1.921 178.725 176.870 -0.110 0.000 1.105 160 L CA 1.612 56.385 54.840 -0.111 0.000 0.775 160 L CB -0.410 41.695 42.059 0.078 0.000 0.913 160 L HN 0.322 nan 8.230 nan 0.000 0.440 161 E N -0.719 119.437 120.200 -0.074 0.000 2.415 161 E HA 0.045 4.395 4.350 -0.000 0.000 0.197 161 E C 1.763 178.324 176.600 -0.066 0.000 1.007 161 E CA 0.494 56.862 56.400 -0.053 0.000 0.890 161 E CB 0.350 30.032 29.700 -0.031 0.000 0.891 161 E HN 0.488 nan 8.360 nan 0.000 0.496 162 G N 1.115 109.861 108.800 -0.091 0.000 2.534 162 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.224 162 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.224 162 G C 1.175 176.026 174.900 -0.081 0.000 1.822 162 G CA -0.056 45.000 45.100 -0.073 0.000 0.805 162 G HN 0.057 nan 8.290 nan 0.000 0.649 163 E N -0.418 119.746 120.200 -0.060 0.000 2.086 163 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 163 E C 2.471 179.089 176.600 0.029 0.000 1.012 163 E CA 1.544 57.985 56.400 0.069 0.000 0.812 163 E CB -0.304 29.523 29.700 0.212 0.000 0.743 163 E HN 0.343 nan 8.360 nan 0.000 0.453 164 c N -0.163 118.188 118.600 -0.416 0.000 2.413 164 c HA -0.149 4.421 4.570 -0.000 0.000 0.277 164 c C 2.693 176.793 174.090 0.017 0.000 1.228 164 c CA 1.195 57.369 56.329 -0.259 0.000 1.731 164 c CB -0.949 41.293 42.510 -0.446 0.000 2.042 164 c HN 0.355 nan 8.230 nan 0.000 0.468 165 V N 1.042 120.945 119.914 -0.020 0.000 2.295 165 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 165 V C 2.510 178.662 176.094 0.097 0.000 1.049 165 V CA 2.482 64.826 62.300 0.074 0.000 1.024 165 V CB -0.977 30.864 31.823 0.030 0.000 0.648 165 V HN 0.706 nan 8.190 nan 0.000 0.447 166 E N -0.839 119.340 120.200 -0.034 0.000 2.038 166 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 166 E C 2.038 178.479 176.600 -0.265 0.000 1.000 166 E CA 2.248 58.535 56.400 -0.188 0.000 0.803 166 E CB -0.270 29.259 29.700 -0.284 0.000 0.750 166 E HN 0.715 nan 8.360 nan 0.000 0.448 167 W N 0.419 121.640 121.300 -0.131 0.000 2.436 167 W HA -0.027 4.633 4.660 -0.000 0.000 0.284 167 W C 2.206 178.450 176.519 -0.458 0.000 1.225 167 W CA 0.179 57.297 57.345 -0.378 0.000 1.271 167 W CB -0.358 28.911 29.460 -0.318 0.000 1.114 167 W HN 0.228 nan 8.180 nan 0.000 0.559 168 L N -0.024 121.248 121.223 0.082 0.000 2.046 168 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 168 L C 2.095 178.940 176.870 -0.041 0.000 1.077 168 L CA 2.168 57.053 54.840 0.075 0.000 0.747 168 L CB -1.224 40.872 42.059 0.062 0.000 0.896 168 L HN 0.006 nan 8.230 nan 0.000 0.432 169 H N -0.853 118.169 119.070 -0.081 0.000 2.387 169 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 169 H C 2.415 177.700 175.328 -0.071 0.000 1.090 169 H CA 1.973 58.008 56.048 -0.022 0.000 1.332 169 H CB -0.032 29.728 29.762 -0.004 0.000 1.386 169 H HN 0.291 nan 8.280 nan 0.000 0.516 170 R N -0.397 120.060 120.500 -0.073 0.000 2.075 170 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 170 R C 1.423 177.715 176.300 -0.014 0.000 1.126 170 R CA 1.362 57.381 56.100 -0.135 0.000 0.963 170 R CB -0.154 29.935 30.300 -0.352 0.000 0.858 170 R HN 0.291 nan 8.270 nan 0.000 0.435 171 Y N 0.833 121.167 120.300 0.056 0.000 2.181 171 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 171 Y C 2.139 177.816 175.900 -0.372 0.000 1.146 171 Y CA 0.826 58.890 58.100 -0.060 0.000 1.164 171 Y CB -0.657 37.777 38.460 -0.044 0.000 0.982 171 Y HN 0.047 nan 8.280 nan 0.000 0.515 172 L N 0.037 121.175 121.223 -0.143 0.000 2.083 172 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 172 L C 2.539 179.328 176.870 -0.134 0.000 1.083 172 L CA 1.747 56.448 54.840 -0.232 0.000 0.752 172 L CB -0.442 41.474 42.059 -0.239 0.000 0.899 172 L HN 0.188 nan 8.230 nan 0.000 0.433 173 K N 0.033 120.402 120.400 -0.051 0.000 2.062 173 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 173 K C 1.858 178.424 176.600 -0.056 0.000 1.051 173 K CA 1.361 57.628 56.287 -0.033 0.000 0.941 173 K CB 0.101 32.598 32.500 -0.006 0.000 0.719 173 K HN 0.204 nan 8.250 nan 0.000 0.440 174 N N 0.136 118.812 118.700 -0.040 0.000 2.106 174 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 174 N C 1.474 176.921 175.510 -0.106 0.000 1.029 174 N CA 1.537 54.600 53.050 0.022 0.000 0.848 174 N CB -0.335 38.282 38.487 0.216 0.000 1.007 174 N HN 0.344 nan 8.380 nan 0.000 0.423 175 G N 0.153 108.624 108.800 -0.547 0.000 3.371 175 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.248 175 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.248 175 G C 1.105 175.656 174.900 -0.581 0.000 1.161 175 G CA -0.342 44.136 45.100 -1.036 0.000 0.796 175 G HN 0.228 nan 8.290 nan 0.000 0.539 176 N N 1.840 120.354 118.700 -0.310 0.000 2.027 176 N HA -0.286 4.454 4.740 -0.000 0.000 0.200 176 N C 2.431 177.891 175.510 -0.083 0.000 1.042 176 N CA 1.940 54.898 53.050 -0.154 0.000 0.871 176 N CB -0.152 38.288 38.487 -0.078 0.000 1.063 176 N HN 0.254 nan 8.380 nan 0.000 0.438 177 A N -0.589 122.200 122.820 -0.051 0.000 2.131 177 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 177 A C 2.195 179.789 177.584 0.017 0.000 1.158 177 A CA 2.060 54.097 52.037 -0.000 0.000 0.665 177 A CB -0.524 18.486 19.000 0.016 0.000 0.795 177 A HN 0.545 nan 8.150 nan 0.000 0.460 178 T N -0.576 113.968 114.554 -0.017 0.000 2.988 178 T HA 0.102 4.452 4.350 -0.000 0.000 0.240 178 T C 1.684 176.422 174.700 0.064 0.000 1.014 178 T CA 0.594 62.714 62.100 0.033 0.000 1.155 178 T CB -0.175 68.759 68.868 0.110 0.000 0.872 178 T HN 0.179 nan 8.240 nan 0.000 0.440 179 L N 1.001 122.217 121.223 -0.011 0.000 2.046 179 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 179 L C 2.141 179.121 176.870 0.184 0.000 1.077 179 L CA 1.508 56.402 54.840 0.091 0.000 0.747 179 L CB -1.363 40.642 42.059 -0.090 0.000 0.896 179 L HN 0.245 nan 8.230 nan 0.000 0.432 180 L N -1.020 120.273 121.223 0.117 0.000 2.552 180 L HA 0.018 4.358 4.340 -0.000 0.000 0.227 180 L C 1.550 178.524 176.870 0.173 0.000 1.146 180 L CA 0.601 55.531 54.840 0.150 0.000 0.858 180 L CB -0.473 41.656 42.059 0.116 0.000 0.969 180 L HN 0.111 nan 8.230 nan 0.000 0.451 181 R N -0.555 120.065 120.500 0.201 0.000 2.707 181 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 181 R C 0.353 176.857 176.300 0.340 0.000 1.083 181 R CA 0.432 56.660 56.100 0.214 0.000 1.182 181 R CB 0.477 30.877 30.300 0.167 0.000 1.084 181 R HN 0.170 nan 8.270 nan 0.000 0.528 182 T N -2.287 112.447 114.554 0.299 0.000 2.906 182 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 182 T C -1.030 173.872 174.700 0.337 0.000 1.075 182 T CA -1.055 61.276 62.100 0.385 0.000 1.005 182 T CB 2.110 71.157 68.868 0.299 0.000 1.136 182 T HN 0.330 nan 8.240 nan 0.000 0.498 183 D N 2.257 122.892 120.400 0.392 0.000 2.469 183 D HA 0.334 4.974 4.640 -0.000 0.000 0.251 183 D C 0.020 176.439 176.300 0.198 0.000 1.173 183 D CA -0.243 53.911 54.000 0.256 0.000 0.882 183 D CB 1.891 42.835 40.800 0.241 0.000 1.129 183 D HN 0.774 nan 8.370 nan 0.000 0.549 184 S N 2.858 118.640 115.700 0.136 0.000 2.579 184 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 184 S C -2.214 172.389 174.600 0.005 0.000 1.345 184 S CA -0.891 57.327 58.200 0.030 0.000 1.031 184 S CB 0.998 64.252 63.200 0.089 0.000 0.892 184 S HN 0.180 nan 8.310 nan 0.000 0.529 185 P HA 0.200 nan 4.420 nan 0.000 0.269 185 P C -1.118 176.243 177.300 0.103 0.000 1.209 185 P CA -0.299 62.850 63.100 0.081 0.000 0.776 185 P CB 0.351 32.035 31.700 -0.026 0.000 0.876 186 K N 1.513 122.011 120.400 0.163 0.000 2.293 186 K HA 0.657 4.977 4.320 -0.000 0.000 0.267 186 K C -0.277 176.454 176.600 0.217 0.000 1.010 186 K CA -0.600 55.773 56.287 0.143 0.000 0.875 186 K CB 1.780 34.350 32.500 0.116 0.000 1.106 186 K HN 0.497 nan 8.250 nan 0.000 0.450 187 A N 3.097 126.037 122.820 0.200 0.000 2.384 187 A HA 0.738 5.058 4.320 -0.000 0.000 0.312 187 A C -0.954 176.834 177.584 0.341 0.000 1.113 187 A CA -0.594 51.605 52.037 0.269 0.000 0.779 187 A CB 1.046 20.134 19.000 0.148 0.000 1.307 187 A HN 0.937 nan 8.150 nan 0.000 0.436 188 H N -1.809 117.386 119.070 0.207 0.000 2.950 188 H HA 0.620 5.176 4.556 -0.000 0.000 0.307 188 H C -2.337 173.194 175.328 0.338 0.000 1.403 188 H CA -0.853 55.316 56.048 0.201 0.000 1.145 188 H CB 0.563 30.400 29.762 0.125 0.000 1.844 188 H HN 0.567 nan 8.280 nan 0.000 0.515 189 V N 2.009 122.104 119.914 0.301 0.000 2.487 189 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 189 V C 0.387 176.744 176.094 0.439 0.000 1.028 189 V CA -0.184 62.336 62.300 0.366 0.000 0.860 189 V CB 1.478 33.577 31.823 0.460 0.000 0.991 189 V HN 1.044 nan 8.190 nan 0.000 0.427 190 T N 0.532 115.298 114.554 0.354 0.000 2.952 190 T HA 0.566 4.916 4.350 -0.000 0.000 0.286 190 T C -0.679 173.866 174.700 -0.258 0.000 1.024 190 T CA -0.643 61.559 62.100 0.170 0.000 1.029 190 T CB 1.928 70.969 68.868 0.288 0.000 1.094 190 T HN 0.704 nan 8.240 nan 0.000 0.515 191 H N 0.810 119.333 119.070 -0.912 0.000 2.609 191 H HA 0.446 5.002 4.556 -0.000 0.000 0.344 191 H C -1.412 173.274 175.328 -1.070 0.000 1.040 191 H CA -0.438 54.911 56.048 -1.165 0.000 1.216 191 H CB 1.087 29.618 29.762 -2.052 0.000 1.529 191 H HN 0.888 nan 8.280 nan 0.000 0.519 192 H N 3.972 122.728 119.070 -0.524 0.000 2.851 192 H HA 0.311 4.867 4.556 -0.000 0.000 0.372 192 H C -2.478 172.666 175.328 -0.306 0.000 1.158 192 H CA -1.785 54.097 56.048 -0.276 0.000 1.159 192 H CB 2.116 31.751 29.762 -0.211 0.000 1.757 192 H HN 0.468 nan 8.280 nan 0.000 0.546 193 P HA 0.078 nan 4.420 nan 0.000 0.271 193 P C 0.079 177.333 177.300 -0.078 0.000 1.216 193 P CA -0.219 62.845 63.100 -0.059 0.000 0.776 193 P CB 2.388 34.084 31.700 -0.007 0.000 0.881 194 R N 2.118 122.559 120.500 -0.100 0.000 2.493 194 R HA 0.246 4.586 4.340 -0.000 0.000 0.177 194 R C 0.175 176.433 176.300 -0.071 0.000 0.861 194 R CA 1.152 57.192 56.100 -0.100 0.000 1.083 194 R CB -0.070 30.147 30.300 -0.139 0.000 1.328 194 R HN 0.611 nan 8.270 nan 0.000 0.615 195 S N -1.193 114.467 115.700 -0.066 0.000 2.669 195 S HA 0.290 4.760 4.470 -0.000 0.000 0.266 195 S C -1.527 173.050 174.600 -0.039 0.000 1.149 195 S CA -0.980 57.192 58.200 -0.046 0.000 0.842 195 S CB 0.354 63.527 63.200 -0.045 0.000 1.160 195 S HN 0.178 nan 8.310 nan 0.000 0.487 196 K N 1.474 121.857 120.400 -0.027 0.000 2.365 196 K HA 0.339 4.659 4.320 -0.000 0.000 0.268 196 K C 1.399 177.986 176.600 -0.021 0.000 1.173 196 K CA 1.655 57.930 56.287 -0.019 0.000 1.204 196 K CB -1.180 31.311 32.500 -0.015 0.000 0.832 196 K HN 1.893 nan 8.250 nan 0.000 0.481 197 G N 2.965 111.754 108.800 -0.017 0.000 2.168 197 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 197 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 197 G C -0.365 174.516 174.900 -0.032 0.000 0.997 197 G CA 0.624 45.715 45.100 -0.015 0.000 0.708 197 G HN 0.616 nan 8.290 nan 0.000 0.520 198 E N -1.199 118.968 120.200 -0.055 0.000 2.314 198 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 198 E C -0.127 176.389 176.600 -0.140 0.000 0.884 198 E CA -0.572 55.772 56.400 -0.094 0.000 0.753 198 E CB 3.002 32.647 29.700 -0.092 0.000 1.213 198 E HN 0.728 nan 8.360 nan 0.000 0.432 199 V N -1.157 118.623 119.914 -0.222 0.000 3.102 199 V HA 0.704 4.823 4.120 -0.000 0.000 0.312 199 V C -0.453 175.387 176.094 -0.423 0.000 1.135 199 V CA -0.665 61.431 62.300 -0.340 0.000 1.022 199 V CB 2.008 33.523 31.823 -0.514 0.000 1.056 199 V HN 0.594 nan 8.190 nan 0.000 0.436 200 T N 3.473 117.760 114.554 -0.446 0.000 2.824 200 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 200 T C -0.461 173.944 174.700 -0.493 0.000 0.995 200 T CA -0.297 61.555 62.100 -0.415 0.000 1.009 200 T CB 1.046 69.749 68.868 -0.275 0.000 0.955 200 T HN 0.642 nan 8.240 nan 0.000 0.452 201 L N 3.252 124.164 121.223 -0.518 0.000 2.305 201 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 201 L C 0.081 176.835 176.870 -0.193 0.000 1.013 201 L CA -0.885 53.709 54.840 -0.409 0.000 0.819 201 L CB 1.610 43.321 42.059 -0.580 0.000 1.227 201 L HN 0.427 nan 8.230 nan 0.000 0.417 202 R N 2.530 123.050 120.500 0.033 0.000 2.393 202 R HA 0.427 4.767 4.340 -0.000 0.000 0.315 202 R C -1.203 175.208 176.300 0.184 0.000 0.952 202 R CA -0.296 55.797 56.100 -0.013 0.000 0.842 202 R CB 1.537 31.619 30.300 -0.363 0.000 1.163 202 R HN 0.693 nan 8.270 nan 0.000 0.450 203 c N 7.221 125.982 118.600 0.269 0.000 2.239 203 c HA 0.555 5.125 4.570 -0.000 0.000 0.325 203 c C -0.965 173.168 174.090 0.071 0.000 1.231 203 c CA -0.714 55.716 56.329 0.169 0.000 1.652 203 c CB -0.954 41.512 42.510 -0.074 0.000 2.284 203 c HN 0.863 nan 8.230 nan 0.000 0.499 204 W N 4.313 125.617 121.300 0.007 0.000 2.438 204 W HA 0.603 5.263 4.660 -0.000 0.000 0.324 204 W C 0.094 176.704 176.519 0.152 0.000 1.119 204 W CA -0.506 56.898 57.345 0.099 0.000 1.221 204 W CB 1.007 30.432 29.460 -0.058 0.000 1.253 204 W HN 0.865 nan 8.180 nan 0.000 0.555 205 A N 4.037 127.149 122.820 0.486 0.000 2.357 205 A HA 0.849 5.169 4.320 -0.000 0.000 0.295 205 A C -1.398 176.548 177.584 0.604 0.000 1.121 205 A CA -0.606 51.681 52.037 0.416 0.000 0.742 205 A CB 0.466 19.594 19.000 0.214 0.000 1.181 205 A HN 0.672 nan 8.150 nan 0.000 0.454 206 L N 1.109 122.631 121.223 0.498 0.000 2.333 206 L HA 0.770 5.109 4.340 -0.000 0.000 0.263 206 L C 1.232 178.248 176.870 0.243 0.000 1.014 206 L CA -0.439 54.617 54.840 0.360 0.000 0.820 206 L CB 1.945 44.175 42.059 0.285 0.000 1.352 206 L HN 1.222 nan 8.230 nan 0.000 0.421 207 G N 1.297 110.127 108.800 0.051 0.000 2.283 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 207 G C -0.251 174.691 174.900 0.069 0.000 1.029 207 G CA 0.776 45.881 45.100 0.007 0.000 0.840 207 G HN 0.527 nan 8.290 nan 0.000 0.505 208 F N -1.727 118.293 119.950 0.116 0.000 2.408 208 F HA 0.875 5.402 4.527 -0.000 0.000 0.325 208 F C -0.135 175.858 175.800 0.322 0.000 1.082 208 F CA -2.732 55.301 58.000 0.055 0.000 1.032 208 F CB 1.126 39.983 39.000 -0.238 0.000 1.259 208 F HN 0.245 nan 8.300 nan 0.000 0.503 209 Y N 1.819 122.390 120.300 0.452 0.000 2.474 209 Y HA 0.417 4.966 4.550 -0.000 0.000 0.326 209 Y C -2.993 173.222 175.900 0.524 0.000 1.160 209 Y CA -2.247 56.147 58.100 0.491 0.000 1.056 209 Y CB 1.956 40.606 38.460 0.316 0.000 1.330 209 Y HN 0.550 nan 8.280 nan 0.000 0.447 210 P HA 0.153 nan 4.420 nan 0.000 0.282 210 P C 0.056 177.351 177.300 -0.009 0.000 1.286 210 P CA 0.701 63.350 63.100 -0.751 0.000 0.777 210 P CB 0.802 32.093 31.700 -0.682 0.000 1.184 211 A N -0.624 121.995 122.820 -0.335 0.000 1.972 211 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 211 A C 0.823 178.409 177.584 0.004 0.000 1.169 211 A CA 1.086 52.868 52.037 -0.426 0.000 0.635 211 A CB -1.226 17.093 19.000 -1.135 0.000 0.810 211 A HN 0.531 nan 8.150 nan 0.000 0.446 212 D N -0.384 119.954 120.400 -0.104 0.000 2.493 212 D HA 0.349 4.989 4.640 -0.000 0.000 0.240 212 D C -0.361 175.891 176.300 -0.081 0.000 1.142 212 D CA 0.934 54.868 54.000 -0.110 0.000 0.872 212 D CB 1.006 41.703 40.800 -0.171 0.000 1.173 212 D HN 0.411 nan 8.370 nan 0.000 0.467 213 I N 0.037 120.549 120.570 -0.096 0.000 2.961 213 I HA 0.122 4.292 4.170 -0.000 0.000 0.303 213 I C -1.535 174.533 176.117 -0.082 0.000 1.505 213 I CA -0.315 60.911 61.300 -0.123 0.000 0.964 213 I CB 2.433 40.200 38.000 -0.389 0.000 1.348 213 I HN 0.196 nan 8.210 nan 0.000 0.508 214 T N 5.882 120.423 114.554 -0.021 0.000 2.921 214 T HA 0.620 4.969 4.350 -0.000 0.000 0.297 214 T C -1.054 173.713 174.700 0.112 0.000 1.013 214 T CA -0.461 61.654 62.100 0.023 0.000 0.990 214 T CB 1.494 70.346 68.868 -0.026 0.000 1.023 214 T HN 0.317 nan 8.240 nan 0.000 0.447 215 L N 3.147 124.403 121.223 0.055 0.000 2.365 215 L HA 0.849 5.189 4.340 -0.000 0.000 0.273 215 L C 0.268 177.162 176.870 0.041 0.000 1.000 215 L CA -0.917 53.940 54.840 0.028 0.000 0.819 215 L CB 2.260 44.312 42.059 -0.012 0.000 1.284 215 L HN 0.816 nan 8.230 nan 0.000 0.418 216 T N -2.541 112.012 114.554 -0.003 0.000 2.864 216 T HA 0.623 4.973 4.350 -0.000 0.000 0.299 216 T C -1.551 173.100 174.700 -0.082 0.000 1.166 216 T CA -0.724 61.404 62.100 0.047 0.000 1.007 216 T CB 1.688 70.634 68.868 0.129 0.000 1.219 216 T HN 0.466 nan 8.240 nan 0.000 0.506 217 W N 0.471 121.838 121.300 0.111 0.000 2.736 217 W HA 0.637 5.297 4.660 -0.000 0.000 0.335 217 W C -0.387 176.210 176.519 0.130 0.000 1.059 217 W CA -0.612 56.812 57.345 0.131 0.000 1.226 217 W CB 2.334 31.874 29.460 0.134 0.000 1.416 217 W HN 0.691 nan 8.180 nan 0.000 0.505 218 Q N 2.869 122.943 119.800 0.456 0.000 2.347 218 Q HA 0.546 4.886 4.340 -0.000 0.000 0.271 218 Q C -1.670 174.439 176.000 0.182 0.000 1.064 218 Q CA -1.337 54.622 55.803 0.259 0.000 0.800 218 Q CB 3.042 31.873 28.738 0.155 0.000 1.304 218 Q HN 0.349 nan 8.270 nan 0.000 0.438 219 L N 3.293 124.541 121.223 0.042 0.000 2.343 219 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 219 L C -0.567 176.242 176.870 -0.103 0.000 0.996 219 L CA 0.139 54.865 54.840 -0.190 0.000 0.831 219 L CB 1.005 42.894 42.059 -0.283 0.000 1.232 219 L HN 0.661 nan 8.230 nan 0.000 0.413 220 N N 4.352 122.990 118.700 -0.103 0.000 2.740 220 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 220 N C 0.918 176.419 175.510 -0.015 0.000 1.062 220 N CA 1.223 54.241 53.050 -0.052 0.000 0.704 220 N CB -0.915 37.538 38.487 -0.056 0.000 0.968 220 N HN 1.283 nan 8.380 nan 0.000 0.547 221 G N -0.255 108.548 108.800 0.004 0.000 2.155 221 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 221 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 221 G C -0.145 174.773 174.900 0.030 0.000 0.983 221 G CA 1.018 46.131 45.100 0.022 0.000 0.676 221 G HN 0.832 nan 8.290 nan 0.000 0.528 222 E N 0.114 120.334 120.200 0.033 0.000 2.227 222 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 222 E C -0.592 176.051 176.600 0.072 0.000 0.907 222 E CA -1.145 55.280 56.400 0.041 0.000 0.786 222 E CB 1.734 31.451 29.700 0.028 0.000 1.191 222 E HN 0.114 nan 8.360 nan 0.000 0.411 223 E N 2.186 122.429 120.200 0.071 0.000 2.373 223 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 223 E C -0.062 176.603 176.600 0.108 0.000 1.032 223 E CA -0.116 56.341 56.400 0.095 0.000 0.889 223 E CB 1.104 30.843 29.700 0.065 0.000 0.984 223 E HN 0.497 nan 8.360 nan 0.000 0.425 224 L N 2.922 124.238 121.223 0.156 0.000 3.047 224 L HA 0.049 4.389 4.340 -0.000 0.000 0.242 224 L C 1.842 178.787 176.870 0.126 0.000 1.315 224 L CA -0.150 54.780 54.840 0.150 0.000 1.042 224 L CB -0.088 42.097 42.059 0.210 0.000 1.420 224 L HN 0.645 nan 8.230 nan 0.000 0.517 225 T N -1.926 112.682 114.554 0.089 0.000 2.607 225 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 225 T C 0.842 175.575 174.700 0.057 0.000 1.049 225 T CA 0.937 63.077 62.100 0.067 0.000 1.162 225 T CB -0.356 68.536 68.868 0.040 0.000 0.863 225 T HN 0.548 nan 8.240 nan 0.000 0.424 226 Q N 1.368 121.194 119.800 0.044 0.000 2.293 226 Q HA 0.411 4.751 4.340 -0.000 0.000 0.251 226 Q C -0.447 175.574 176.000 0.035 0.000 0.930 226 Q CA -0.269 55.553 55.803 0.032 0.000 0.893 226 Q CB 0.946 29.697 28.738 0.022 0.000 1.215 226 Q HN 0.388 nan 8.270 nan 0.000 0.425 227 D N -0.550 119.862 120.400 0.020 0.000 2.802 227 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 227 D C -0.477 175.818 176.300 -0.008 0.000 0.962 227 D CA 1.085 55.086 54.000 0.001 0.000 1.004 227 D CB -0.778 40.027 40.800 0.009 0.000 1.055 227 D HN 0.738 nan 8.370 nan 0.000 0.451 228 M N 1.584 121.204 119.600 0.034 0.000 2.227 228 M HA 0.317 4.797 4.480 -0.000 0.000 0.335 228 M C -0.589 175.757 176.300 0.077 0.000 1.053 228 M CA -0.411 54.929 55.300 0.067 0.000 0.973 228 M CB 1.918 34.615 32.600 0.162 0.000 1.623 228 M HN -0.034 nan 8.290 nan 0.000 0.434 229 E N 4.868 125.128 120.200 0.101 0.000 2.134 229 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 229 E C -2.036 174.670 176.600 0.177 0.000 0.959 229 E CA -0.660 55.818 56.400 0.130 0.000 0.783 229 E CB 1.310 31.112 29.700 0.169 0.000 1.095 229 E HN 0.723 nan 8.360 nan 0.000 0.399 230 L N 6.688 127.924 121.223 0.021 0.000 2.319 230 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 230 L C -0.578 176.084 176.870 -0.347 0.000 1.005 230 L CA -0.766 54.013 54.840 -0.101 0.000 0.828 230 L CB 1.452 43.486 42.059 -0.043 0.000 1.227 230 L HN 0.479 nan 8.230 nan 0.000 0.415 231 V N 1.376 120.798 119.914 -0.818 0.000 3.319 231 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 231 V C 0.249 176.080 176.094 -0.438 0.000 1.094 231 V CA -0.813 60.989 62.300 -0.830 0.000 1.106 231 V CB 0.321 31.333 31.823 -1.353 0.000 1.099 231 V HN 0.712 nan 8.190 nan 0.000 0.476 232 E N 0.805 120.826 120.200 -0.299 0.000 2.338 232 E HA 0.340 4.690 4.350 -0.000 0.000 0.272 232 E C 0.200 176.728 176.600 -0.119 0.000 1.029 232 E CA -0.038 56.267 56.400 -0.159 0.000 0.872 232 E CB 0.465 30.105 29.700 -0.100 0.000 1.015 232 E HN 0.825 nan 8.360 nan 0.000 0.417 233 T N 3.811 118.340 114.554 -0.041 0.000 2.934 233 T HA 0.183 4.532 4.350 -0.000 0.000 0.306 233 T C 0.114 174.871 174.700 0.095 0.000 1.042 233 T CA 0.204 62.340 62.100 0.059 0.000 1.145 233 T CB 0.005 68.918 68.868 0.075 0.000 0.982 233 T HN 0.436 nan 8.240 nan 0.000 0.544 234 R N 2.900 123.493 120.500 0.155 0.000 2.725 234 R HA 0.627 4.967 4.340 -0.000 0.000 0.277 234 R C -3.224 173.179 176.300 0.172 0.000 0.987 234 R CA -2.379 53.810 56.100 0.148 0.000 0.901 234 R CB 1.219 31.562 30.300 0.071 0.000 1.207 234 R HN 0.264 nan 8.270 nan 0.000 0.463 235 P HA 0.071 nan 4.420 nan 0.000 0.280 235 P C -0.172 177.029 177.300 -0.165 0.000 1.244 235 P CA -0.264 62.715 63.100 -0.201 0.000 0.784 235 P CB 1.754 33.344 31.700 -0.184 0.000 0.913 236 A N 3.020 125.688 122.820 -0.252 0.000 2.067 236 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 236 A C 1.669 179.178 177.584 -0.126 0.000 1.156 236 A CA 1.468 53.420 52.037 -0.141 0.000 0.683 236 A CB -1.223 17.688 19.000 -0.149 0.000 0.808 236 A HN 0.707 nan 8.150 nan 0.000 0.455 237 G N -0.217 108.476 108.800 -0.178 0.000 2.201 237 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.212 237 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.212 237 G C 0.259 175.082 174.900 -0.128 0.000 0.994 237 G CA 0.774 45.797 45.100 -0.128 0.000 0.644 237 G HN 0.823 nan 8.290 nan 0.000 0.508 238 D N -0.497 119.811 120.400 -0.153 0.000 2.440 238 D HA 0.465 5.104 4.640 -0.000 0.000 0.216 238 D C 1.655 177.862 176.300 -0.155 0.000 1.150 238 D CA 0.607 54.531 54.000 -0.127 0.000 0.832 238 D CB -0.144 40.598 40.800 -0.097 0.000 0.992 238 D HN 1.534 nan 8.370 nan 0.000 0.502 239 G N 0.057 108.722 108.800 -0.225 0.000 2.259 239 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 239 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 239 G C 0.547 175.267 174.900 -0.300 0.000 1.001 239 G CA 0.250 45.213 45.100 -0.228 0.000 0.627 239 G HN 0.800 nan 8.290 nan 0.000 0.501 240 T N -1.082 113.276 114.554 -0.326 0.000 2.897 240 T HA 0.799 5.149 4.350 -0.000 0.000 0.278 240 T C -0.047 174.246 174.700 -0.677 0.000 0.981 240 T CA -0.641 61.292 62.100 -0.280 0.000 0.973 240 T CB 2.046 70.842 68.868 -0.121 0.000 1.092 240 T HN 0.386 nan 8.240 nan 0.000 0.543 241 F N -0.382 119.294 119.950 -0.457 0.000 2.639 241 F HA 0.647 5.174 4.527 -0.000 0.000 0.339 241 F C 0.459 175.705 175.800 -0.923 0.000 1.071 241 F CA -1.013 56.592 58.000 -0.658 0.000 0.994 241 F CB 2.144 40.754 39.000 -0.649 0.000 1.341 241 F HN 0.566 nan 8.300 nan 0.000 0.498 242 Q N 0.729 120.393 119.800 -0.228 0.000 2.421 242 Q HA 0.632 4.972 4.340 -0.000 0.000 0.280 242 Q C -1.484 174.707 176.000 0.319 0.000 1.085 242 Q CA -1.285 54.583 55.803 0.107 0.000 0.807 242 Q CB 3.821 32.673 28.738 0.189 0.000 1.405 242 Q HN 0.532 nan 8.270 nan 0.000 0.419 243 K N 1.317 121.979 120.400 0.436 0.000 2.610 243 K HA 0.477 4.797 4.320 -0.000 0.000 0.278 243 K C -2.054 174.666 176.600 0.199 0.000 0.964 243 K CA -0.580 55.828 56.287 0.201 0.000 0.859 243 K CB 1.873 34.522 32.500 0.248 0.000 1.434 243 K HN 0.768 nan 8.250 nan 0.000 0.410 244 W N 0.742 122.005 121.300 -0.062 0.000 3.118 244 W HA 0.813 5.473 4.660 -0.000 0.000 0.328 244 W C -1.990 174.440 176.519 -0.149 0.000 1.239 244 W CA -1.109 56.093 57.345 -0.238 0.000 1.176 244 W CB 1.389 30.384 29.460 -0.776 0.000 1.433 244 W HN 0.697 nan 8.180 nan 0.000 0.562 245 A N 2.113 125.233 122.820 0.500 0.000 2.398 245 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 245 A C -0.763 177.185 177.584 0.608 0.000 1.041 245 A CA -0.429 51.924 52.037 0.527 0.000 0.711 245 A CB 1.633 20.843 19.000 0.350 0.000 1.240 245 A HN 0.918 nan 8.150 nan 0.000 0.420 246 S N 0.430 116.374 115.700 0.407 0.000 2.599 246 S HA 0.900 5.370 4.470 -0.000 0.000 0.294 246 S C -0.425 174.049 174.600 -0.209 0.000 1.094 246 S CA -0.159 58.057 58.200 0.026 0.000 0.931 246 S CB 1.439 64.504 63.200 -0.225 0.000 1.093 246 S HN 2.073 nan 8.310 nan 0.000 0.488 247 V N -1.451 118.124 119.914 -0.565 0.000 3.049 247 V HA 0.845 4.964 4.120 -0.000 0.000 0.309 247 V C -0.804 174.970 176.094 -0.533 0.000 1.148 247 V CA -0.944 61.020 62.300 -0.561 0.000 0.990 247 V CB 1.319 32.651 31.823 -0.818 0.000 1.039 247 V HN 0.820 nan 8.190 nan 0.000 0.430 248 V N 2.957 122.642 119.914 -0.383 0.000 2.439 248 V HA 0.722 4.841 4.120 -0.000 0.000 0.282 248 V C -0.043 175.822 176.094 -0.381 0.000 1.039 248 V CA -0.259 61.836 62.300 -0.342 0.000 0.913 248 V CB 1.433 33.127 31.823 -0.214 0.000 0.983 248 V HN 0.797 nan 8.190 nan 0.000 0.460 249 V N 6.111 125.774 119.914 -0.417 0.000 2.962 249 V HA 0.510 4.630 4.120 -0.000 0.000 0.313 249 V C -2.435 173.542 176.094 -0.196 0.000 1.099 249 V CA -1.975 60.086 62.300 -0.399 0.000 0.971 249 V CB 3.031 34.375 31.823 -0.797 0.000 1.028 249 V HN 0.735 nan 8.190 nan 0.000 0.430 250 P HA 0.112 nan 4.420 nan 0.000 0.271 250 P C -0.527 176.773 177.300 0.001 0.000 1.220 250 P CA -0.206 62.887 63.100 -0.012 0.000 0.768 250 P CB 0.851 32.576 31.700 0.042 0.000 0.848 251 L N 3.725 124.945 121.223 -0.005 0.000 2.534 251 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 251 L C 1.308 178.216 176.870 0.063 0.000 1.178 251 L CA 1.876 56.734 54.840 0.030 0.000 0.907 251 L CB -0.884 41.190 42.059 0.026 0.000 1.164 251 L HN 0.835 nan 8.230 nan 0.000 0.482 252 G N 3.576 112.436 108.800 0.099 0.000 2.184 252 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 252 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 252 G C 0.622 175.597 174.900 0.125 0.000 0.995 252 G CA 0.210 45.372 45.100 0.103 0.000 0.651 252 G HN 0.615 nan 8.290 nan 0.000 0.511 253 K N -0.376 120.118 120.400 0.156 0.000 2.533 253 K HA 0.247 4.566 4.320 -0.000 0.000 0.202 253 K C 1.246 178.042 176.600 0.326 0.000 1.096 253 K CA 0.096 56.509 56.287 0.211 0.000 1.056 253 K CB 0.728 33.358 32.500 0.217 0.000 0.890 253 K HN 0.202 nan 8.250 nan 0.000 0.552 254 E N 1.265 121.633 120.200 0.279 0.000 2.130 254 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 254 E C 1.611 178.480 176.600 0.449 0.000 0.998 254 E CA 1.274 57.869 56.400 0.325 0.000 0.806 254 E CB 0.081 30.028 29.700 0.413 0.000 0.738 254 E HN 0.145 nan 8.360 nan 0.000 0.459 255 Q N 0.098 120.111 119.800 0.355 0.000 2.364 255 Q HA -0.043 4.297 4.340 -0.000 0.000 0.207 255 Q C 0.934 177.075 176.000 0.235 0.000 0.970 255 Q CA 0.844 56.812 55.803 0.275 0.000 0.888 255 Q CB -0.418 28.423 28.738 0.173 0.000 0.951 255 Q HN 0.520 nan 8.270 nan 0.000 0.469 256 N N -0.677 118.159 118.700 0.227 0.000 2.521 256 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 256 N C -0.610 174.865 175.510 -0.058 0.000 1.146 256 N CA -0.000 53.068 53.050 0.030 0.000 0.893 256 N CB 0.212 38.630 38.487 -0.116 0.000 0.975 256 N HN 0.150 nan 8.380 nan 0.000 0.451 257 Y N 0.449 120.865 120.300 0.192 0.000 2.409 257 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 257 Y C 0.490 176.640 175.900 0.416 0.000 1.033 257 Y CA -1.099 57.178 58.100 0.294 0.000 1.094 257 Y CB 1.672 40.275 38.460 0.238 0.000 1.210 257 Y HN -0.175 nan 8.280 nan 0.000 0.456 258 T N -1.219 113.663 114.554 0.546 0.000 2.900 258 T HA 0.533 4.882 4.350 -0.000 0.000 0.295 258 T C -1.098 173.602 174.700 -0.001 0.000 1.044 258 T CA -0.842 61.422 62.100 0.274 0.000 0.995 258 T CB 1.289 70.237 68.868 0.133 0.000 1.072 258 T HN 0.809 nan 8.240 nan 0.000 0.473 259 c N 2.588 120.944 118.600 -0.405 0.000 2.382 259 c HA 0.869 5.439 4.570 -0.000 0.000 0.327 259 c C -0.518 173.345 174.090 -0.378 0.000 1.250 259 c CA -0.513 55.339 56.329 -0.796 0.000 1.707 259 c CB 0.100 41.913 42.510 -1.162 0.000 2.272 259 c HN 1.028 nan 8.230 nan 0.000 0.506 260 R N 3.171 123.488 120.500 -0.304 0.000 2.637 260 R HA 0.784 5.124 4.340 -0.000 0.000 0.291 260 R C -1.307 174.817 176.300 -0.294 0.000 0.963 260 R CA -0.435 55.502 56.100 -0.272 0.000 0.901 260 R CB 1.879 32.075 30.300 -0.173 0.000 1.160 260 R HN 0.565 nan 8.270 nan 0.000 0.457 261 V N 3.713 123.381 119.914 -0.411 0.000 2.483 261 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 261 V C -1.287 174.556 176.094 -0.419 0.000 1.027 261 V CA -0.853 61.278 62.300 -0.282 0.000 0.855 261 V CB 1.185 32.904 31.823 -0.172 0.000 0.995 261 V HN 0.604 nan 8.190 nan 0.000 0.424 262 Y N 3.469 123.728 120.300 -0.067 0.000 2.364 262 Y HA 0.790 5.340 4.550 -0.000 0.000 0.340 262 Y C -0.031 175.855 175.900 -0.023 0.000 0.975 262 Y CA -0.615 57.458 58.100 -0.045 0.000 1.089 262 Y CB 1.725 40.149 38.460 -0.060 0.000 1.192 262 Y HN 0.806 nan 8.280 nan 0.000 0.454 263 H N -0.216 118.857 119.070 0.004 0.000 3.079 263 H HA 0.266 4.822 4.556 -0.000 0.000 0.356 263 H C 0.197 175.520 175.328 -0.009 0.000 1.221 263 H CA -0.637 55.382 56.048 -0.048 0.000 1.185 263 H CB 1.602 31.301 29.762 -0.106 0.000 1.882 263 H HN 0.706 nan 8.280 nan 0.000 0.543 264 E N 2.215 122.093 120.200 -0.537 0.000 2.171 264 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 264 E C 1.585 178.180 176.600 -0.008 0.000 0.997 264 E CA 1.397 57.647 56.400 -0.250 0.000 0.810 264 E CB 0.003 29.516 29.700 -0.311 0.000 0.738 264 E HN 0.708 nan 8.360 nan 0.000 0.467 265 G N -0.190 108.758 108.800 0.247 0.000 2.920 265 G HA2 0.034 3.994 3.960 -0.000 0.000 0.208 265 G HA3 0.034 3.994 3.960 -0.000 0.000 0.208 265 G C 0.103 175.111 174.900 0.179 0.000 1.159 265 G CA -0.168 45.097 45.100 0.276 0.000 0.784 265 G HN -0.037 nan 8.290 nan 0.000 0.535 266 L N 1.678 122.990 121.223 0.149 0.000 2.295 266 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 266 L C -1.163 175.736 176.870 0.048 0.000 1.018 266 L CA -2.734 52.153 54.840 0.080 0.000 0.841 266 L CB 1.669 43.763 42.059 0.058 0.000 1.218 266 L HN -0.099 nan 8.230 nan 0.000 0.424 267 P HA -0.048 nan 4.420 nan 0.000 0.221 267 P C 0.109 177.421 177.300 0.020 0.000 1.150 267 P CA 0.656 63.773 63.100 0.028 0.000 0.800 267 P CB 0.927 32.642 31.700 0.026 0.000 0.787 268 E N 0.655 120.859 120.200 0.006 0.000 2.256 268 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 268 E C -2.656 173.908 176.600 -0.060 0.000 0.877 268 E CA -3.128 53.264 56.400 -0.013 0.000 0.757 268 E CB 1.599 31.291 29.700 -0.013 0.000 1.183 268 E HN -0.077 nan 8.360 nan 0.000 0.418 269 P HA 0.064 nan 4.420 nan 0.000 0.269 269 P C -0.349 176.804 177.300 -0.246 0.000 1.209 269 P CA -0.019 62.895 63.100 -0.308 0.000 0.776 269 P CB 0.651 31.933 31.700 -0.698 0.000 0.876 270 L N 1.652 122.726 121.223 -0.249 0.000 2.453 270 L HA 0.363 4.703 4.340 -0.000 0.000 0.261 270 L C 0.831 177.591 176.870 -0.184 0.000 1.179 270 L CA 0.084 54.827 54.840 -0.162 0.000 0.813 270 L CB 0.308 42.298 42.059 -0.114 0.000 1.110 270 L HN 0.365 nan 8.230 nan 0.000 0.466 271 T N 2.854 117.340 114.554 -0.113 0.000 2.949 271 T HA 0.628 4.978 4.350 -0.000 0.000 0.300 271 T C -0.679 173.989 174.700 -0.053 0.000 0.988 271 T CA -0.446 61.597 62.100 -0.094 0.000 0.993 271 T CB 1.198 70.031 68.868 -0.060 0.000 0.984 271 T HN 0.128 nan 8.240 nan 0.000 0.442 272 L N 2.575 123.759 121.223 -0.064 0.000 2.323 272 L HA 0.758 5.098 4.340 -0.000 0.000 0.265 272 L C 0.267 177.169 176.870 0.054 0.000 1.012 272 L CA -0.811 54.026 54.840 -0.004 0.000 0.820 272 L CB 1.824 43.882 42.059 -0.001 0.000 1.334 272 L HN 0.399 nan 8.230 nan 0.000 0.427 273 R N -0.247 120.335 120.500 0.136 0.000 2.836 273 R HA 0.336 4.676 4.340 -0.000 0.000 0.269 273 R C -1.515 174.982 176.300 0.327 0.000 1.010 273 R CA -0.808 55.442 56.100 0.250 0.000 0.930 273 R CB 2.254 32.665 30.300 0.185 0.000 1.218 273 R HN 0.767 nan 8.270 nan 0.000 0.473 274 W N 3.677 125.111 121.300 0.224 0.000 2.216 274 W HA 0.060 4.720 4.660 -0.000 0.000 0.326 274 W C -0.771 175.822 176.519 0.123 0.000 1.319 274 W CA 0.078 57.538 57.345 0.192 0.000 1.213 274 W CB 0.898 30.490 29.460 0.219 0.000 1.171 274 W HN 0.485 nan 8.180 nan 0.000 0.557 275 E N 7.011 126.715 120.200 -0.826 0.000 2.331 275 E HA 0.290 4.640 4.350 -0.000 0.000 0.243 275 E C -2.349 173.429 176.600 -1.370 0.000 0.925 275 E CA -1.962 53.912 56.400 -0.876 0.000 0.760 275 E CB 0.563 30.042 29.700 -0.368 0.000 1.254 275 E HN 0.282 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.639 63.100 -0.769 0.000 0.800 276 P CB 0.000 31.484 31.700 -0.360 0.000 0.726