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 1zhb_1_G 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 LRW 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 0.000 176.941 177.300 -0.598 0.000 1.155 2 P CA 0.000 62.936 63.100 -0.273 0.000 0.800 2 P CB 0.000 31.608 31.700 -0.154 0.000 0.726 3 H N -0.294 118.734 119.070 -0.070 0.000 3.016 3 H HA 0.779 5.335 4.556 -0.000 0.000 0.362 3 H C -0.757 174.527 175.328 -0.073 0.000 1.233 3 H CA -0.590 55.388 56.048 -0.116 0.000 1.124 3 H CB 2.489 32.092 29.762 -0.266 0.000 1.850 3 H HN 0.612 nan 8.280 nan 0.000 0.549 4 S N 0.934 116.679 115.700 0.074 0.000 2.607 4 S HA 0.679 5.149 4.470 -0.000 0.000 0.273 4 S C -0.777 173.860 174.600 0.063 0.000 1.148 4 S CA -0.942 57.295 58.200 0.061 0.000 0.833 4 S CB 2.994 66.216 63.200 0.037 0.000 1.130 4 S HN 0.600 nan 8.310 nan 0.000 0.470 5 M N 1.472 121.136 119.600 0.107 0.000 2.518 5 M HA 0.667 5.147 4.480 -0.000 0.000 0.300 5 M C -1.707 174.724 176.300 0.219 0.000 1.175 5 M CA -0.429 54.964 55.300 0.155 0.000 0.890 5 M CB 1.803 34.530 32.600 0.212 0.000 1.710 5 M HN 0.794 nan 8.290 nan 0.000 0.453 6 R N 2.623 123.265 120.500 0.238 0.000 2.725 6 R HA 0.472 4.812 4.340 -0.000 0.000 0.277 6 R C -2.159 174.317 176.300 0.293 0.000 0.987 6 R CA -0.580 55.722 56.100 0.337 0.000 0.901 6 R CB 1.958 32.435 30.300 0.295 0.000 1.207 6 R HN 0.730 nan 8.270 nan 0.000 0.463 7 Y N 1.341 121.946 120.300 0.509 0.000 2.331 7 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 7 Y C -0.439 175.824 175.900 0.604 0.000 0.960 7 Y CA -0.579 57.801 58.100 0.466 0.000 1.130 7 Y CB 1.429 40.081 38.460 0.320 0.000 1.164 7 Y HN 0.319 nan 8.280 nan 0.000 0.458 8 F N 2.693 122.843 119.950 0.334 0.000 2.388 8 F HA 0.434 4.961 4.527 -0.000 0.000 0.358 8 F C 0.087 175.987 175.800 0.167 0.000 1.122 8 F CA -1.474 56.673 58.000 0.245 0.000 1.056 8 F CB 1.204 40.376 39.000 0.287 0.000 1.155 8 F HN 0.421 nan 8.300 nan 0.000 0.461 9 E N 1.336 121.683 120.200 0.246 0.000 2.212 9 E HA 0.681 5.031 4.350 -0.000 0.000 0.268 9 E C -0.925 175.714 176.600 0.065 0.000 0.902 9 E CA -0.803 55.643 56.400 0.078 0.000 0.779 9 E CB 2.385 32.187 29.700 0.170 0.000 1.172 9 E HN 0.404 nan 8.360 nan 0.000 0.409 10 T N 1.008 115.470 114.554 -0.154 0.000 2.952 10 T HA 0.602 4.952 4.350 -0.000 0.000 0.305 10 T C -1.444 173.235 174.700 -0.036 0.000 1.064 10 T CA -0.651 61.459 62.100 0.016 0.000 1.008 10 T CB 1.520 70.407 68.868 0.032 0.000 1.078 10 T HN 0.488 nan 8.240 nan 0.000 0.459 11 A N 2.303 125.260 122.820 0.228 0.000 2.356 11 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 11 A C -0.427 177.307 177.584 0.250 0.000 1.075 11 A CA -0.806 51.400 52.037 0.282 0.000 0.746 11 A CB 1.037 20.336 19.000 0.498 0.000 1.221 11 A HN 1.116 nan 8.150 nan 0.000 0.443 12 V N 1.272 121.290 119.914 0.173 0.000 2.588 12 V HA 0.898 5.018 4.120 -0.000 0.000 0.304 12 V C -0.212 175.956 176.094 0.124 0.000 1.042 12 V CA -0.010 62.370 62.300 0.132 0.000 0.877 12 V CB 1.230 33.100 31.823 0.077 0.000 0.996 12 V HN 1.357 nan 8.190 nan 0.000 0.425 13 S N 5.250 121.029 115.700 0.132 0.000 2.537 13 S HA 0.871 5.341 4.470 -0.000 0.000 0.301 13 S C -0.475 174.168 174.600 0.072 0.000 1.092 13 S CA -0.993 57.280 58.200 0.121 0.000 1.048 13 S CB 1.955 65.260 63.200 0.175 0.000 1.053 13 S HN 0.976 nan 8.310 nan 0.000 0.501 14 R N 0.631 121.164 120.500 0.054 0.000 2.740 14 R HA 0.548 4.888 4.340 -0.000 0.000 0.273 14 R C -3.197 173.118 176.300 0.025 0.000 0.998 14 R CA -2.216 53.895 56.100 0.018 0.000 0.900 14 R CB 1.735 32.040 30.300 0.009 0.000 1.223 14 R HN 0.425 nan 8.270 nan 0.000 0.466 15 P HA 0.066 nan 4.420 nan 0.000 0.271 15 P C 0.658 177.966 177.300 0.014 0.000 1.216 15 P CA 0.589 63.699 63.100 0.016 0.000 0.771 15 P CB 0.781 32.483 31.700 0.004 0.000 0.864 16 G N 1.579 110.390 108.800 0.018 0.000 2.328 16 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 16 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 16 G C -0.070 174.839 174.900 0.016 0.000 1.014 16 G CA -0.046 45.062 45.100 0.014 0.000 0.620 16 G HN 0.557 nan 8.290 nan 0.000 0.530 17 L N 1.116 122.351 121.223 0.020 0.000 2.367 17 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 17 L C 1.572 178.460 176.870 0.029 0.000 1.129 17 L CA 0.629 55.483 54.840 0.023 0.000 0.839 17 L CB 1.428 43.503 42.059 0.026 0.000 1.133 17 L HN 0.335 nan 8.230 nan 0.000 0.453 18 E N 2.734 122.949 120.200 0.025 0.000 2.001 18 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 18 E C -0.088 176.533 176.600 0.034 0.000 0.994 18 E CA 1.458 57.873 56.400 0.025 0.000 0.815 18 E CB 0.237 29.949 29.700 0.019 0.000 0.770 18 E HN 0.547 nan 8.360 nan 0.000 0.453 19 E N 0.643 120.866 120.200 0.038 0.000 2.212 19 E HA 0.351 4.701 4.350 -0.000 0.000 0.270 19 E C -2.219 174.421 176.600 0.066 0.000 0.956 19 E CA -2.286 54.143 56.400 0.049 0.000 0.825 19 E CB 0.898 30.626 29.700 0.046 0.000 1.167 19 E HN 0.154 nan 8.360 nan 0.000 0.400 20 P HA 0.188 nan 4.420 nan 0.000 0.274 20 P C -0.391 176.980 177.300 0.119 0.000 1.246 20 P CA -0.315 62.853 63.100 0.112 0.000 0.795 20 P CB 0.703 32.493 31.700 0.150 0.000 1.006 21 R N 1.456 122.026 120.500 0.116 0.000 2.346 21 R HA 0.384 4.724 4.340 -0.000 0.000 0.311 21 R C -1.556 174.834 176.300 0.150 0.000 0.983 21 R CA -0.621 55.542 56.100 0.105 0.000 0.880 21 R CB 0.399 30.729 30.300 0.051 0.000 1.100 21 R HN 0.523 nan 8.270 nan 0.000 0.453 22 Y N 5.742 126.061 120.300 0.032 0.000 2.341 22 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 22 Y C -1.267 174.653 175.900 0.033 0.000 0.965 22 Y CA -0.819 57.283 58.100 0.003 0.000 1.108 22 Y CB 1.102 39.567 38.460 0.009 0.000 1.180 22 Y HN 0.480 nan 8.280 nan 0.000 0.458 23 I N 5.274 125.434 120.570 -0.683 0.000 2.533 23 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 23 I C -0.895 174.830 176.117 -0.654 0.000 1.056 23 I CA -0.813 60.184 61.300 -0.504 0.000 1.057 23 I CB 2.158 40.019 38.000 -0.231 0.000 1.240 23 I HN 0.589 nan 8.210 nan 0.000 0.423 24 S N 5.289 120.733 115.700 -0.427 0.000 2.538 24 S HA 0.796 5.266 4.470 -0.000 0.000 0.288 24 S C -1.206 173.399 174.600 0.008 0.000 1.108 24 S CA -0.419 57.670 58.200 -0.184 0.000 0.971 24 S CB 1.667 64.806 63.200 -0.101 0.000 1.041 24 S HN 0.319 nan 8.310 nan 0.000 0.483 25 V N 3.387 123.364 119.914 0.105 0.000 2.638 25 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 25 V C 0.675 176.671 176.094 -0.163 0.000 1.052 25 V CA -0.593 61.665 62.300 -0.069 0.000 0.885 25 V CB 1.720 33.450 31.823 -0.155 0.000 0.999 25 V HN 0.999 nan 8.190 nan 0.000 0.424 26 G N 2.669 111.187 108.800 -0.471 0.000 2.371 26 G HA2 0.684 4.644 3.960 -0.000 0.000 0.326 26 G HA3 0.684 4.644 3.960 -0.000 0.000 0.326 26 G C -1.666 172.934 174.900 -0.500 0.000 1.127 26 G CA -0.305 44.338 45.100 -0.763 0.000 0.885 26 G HN 0.490 nan 8.290 nan 0.000 0.477 27 Y N 0.208 120.559 120.300 0.086 0.000 2.462 27 Y HA 0.571 5.121 4.550 -0.000 0.000 0.346 27 Y C -0.113 175.858 175.900 0.117 0.000 0.976 27 Y CA -0.977 57.241 58.100 0.196 0.000 1.044 27 Y CB 2.758 41.179 38.460 -0.065 0.000 1.230 27 Y HN 0.370 nan 8.280 nan 0.000 0.455 28 V N 2.175 122.177 119.914 0.147 0.000 2.540 28 V HA 0.258 4.378 4.120 -0.000 0.000 0.302 28 V C -0.832 175.293 176.094 0.052 0.000 1.035 28 V CA -1.243 61.019 62.300 -0.063 0.000 0.873 28 V CB 1.656 33.263 31.823 -0.359 0.000 0.992 28 V HN 0.874 nan 8.190 nan 0.000 0.428 29 D N 4.441 124.869 120.400 0.047 0.000 2.720 29 D HA -0.210 4.430 4.640 -0.000 0.000 0.229 29 D C 0.953 177.324 176.300 0.118 0.000 1.198 29 D CA 1.168 55.215 54.000 0.079 0.000 0.639 29 D CB -0.869 39.994 40.800 0.105 0.000 1.003 29 D HN 0.812 nan 8.370 nan 0.000 0.411 30 N N -1.602 117.153 118.700 0.091 0.000 2.732 30 N HA -0.240 4.499 4.740 -0.000 0.000 0.250 30 N C -0.286 175.370 175.510 0.242 0.000 1.097 30 N CA 1.178 54.265 53.050 0.063 0.000 0.812 30 N CB -0.391 38.089 38.487 -0.012 0.000 1.148 30 N HN 0.528 nan 8.380 nan 0.000 0.572 31 K N 1.577 122.172 120.400 0.325 0.000 2.265 31 K HA 0.188 4.508 4.320 -0.000 0.000 0.267 31 K C 0.229 177.062 176.600 0.388 0.000 0.994 31 K CA -0.385 56.114 56.287 0.353 0.000 0.860 31 K CB 1.760 34.431 32.500 0.285 0.000 1.099 31 K HN 0.154 nan 8.250 nan 0.000 0.448 32 E N 2.959 123.336 120.200 0.296 0.000 2.465 32 E HA -0.085 4.265 4.350 -0.000 0.000 0.260 32 E C -0.156 176.497 176.600 0.089 0.000 0.980 32 E CA 0.229 56.580 56.400 -0.082 0.000 0.927 32 E CB 0.318 29.898 29.700 -0.200 0.000 0.934 32 E HN 0.546 nan 8.360 nan 0.000 0.459 33 F N 3.718 123.547 119.950 -0.201 0.000 2.856 33 F HA 0.240 4.767 4.527 -0.000 0.000 0.338 33 F C -0.586 175.089 175.800 -0.208 0.000 1.005 33 F CA -0.102 57.777 58.000 -0.202 0.000 1.155 33 F CB 0.161 39.092 39.000 -0.115 0.000 1.010 33 F HN 0.168 nan 8.300 nan 0.000 0.587 34 V N -0.501 118.923 119.914 -0.817 0.000 3.181 34 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 34 V C -1.047 174.956 176.094 -0.152 0.000 1.214 34 V CA -1.245 60.804 62.300 -0.418 0.000 1.053 34 V CB 1.937 33.486 31.823 -0.456 0.000 1.069 34 V HN 0.369 nan 8.190 nan 0.000 0.441 35 R N 0.750 121.323 120.500 0.121 0.000 2.604 35 R HA 0.663 5.003 4.340 -0.000 0.000 0.261 35 R C -2.488 173.752 176.300 -0.101 0.000 1.080 35 R CA -0.431 55.672 56.100 0.004 0.000 0.917 35 R CB 2.209 32.444 30.300 -0.109 0.000 1.252 35 R HN 0.905 nan 8.270 nan 0.000 0.456 36 F N 2.849 122.492 119.950 -0.512 0.000 2.540 36 F HA 0.520 5.047 4.527 -0.000 0.000 0.317 36 F C -1.403 174.179 175.800 -0.364 0.000 1.104 36 F CA -0.511 57.130 58.000 -0.600 0.000 0.913 36 F CB 1.981 40.338 39.000 -1.073 0.000 1.170 36 F HN 0.418 nan 8.300 nan 0.000 0.450 37 D N 2.856 122.736 120.400 -0.867 0.000 2.478 37 D HA 0.135 4.775 4.640 -0.000 0.000 0.240 37 D C 0.541 176.483 176.300 -0.597 0.000 1.364 37 D CA 0.141 53.824 54.000 -0.528 0.000 0.987 37 D CB 1.878 42.485 40.800 -0.321 0.000 1.328 37 D HN 0.570 nan 8.370 nan 0.000 0.584 38 S N 2.589 118.104 115.700 -0.308 0.000 2.402 38 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 38 S C 1.151 175.681 174.600 -0.116 0.000 1.030 38 S CA 1.112 59.247 58.200 -0.108 0.000 1.003 38 S CB -0.005 63.303 63.200 0.181 0.000 0.813 38 S HN 0.375 nan 8.310 nan 0.000 0.477 39 D N 2.402 122.733 120.400 -0.115 0.000 2.310 39 D HA 0.309 4.949 4.640 -0.000 0.000 0.212 39 D C 1.017 177.248 176.300 -0.114 0.000 0.965 39 D CA 0.881 54.827 54.000 -0.089 0.000 0.879 39 D CB -0.468 40.291 40.800 -0.068 0.000 0.921 39 D HN 0.677 nan 8.370 nan 0.000 0.510 40 A N 0.388 123.102 122.820 -0.176 0.000 2.386 40 A HA 0.033 4.353 4.320 -0.000 0.000 0.246 40 A C 1.491 178.998 177.584 -0.128 0.000 1.089 40 A CA -0.146 51.792 52.037 -0.164 0.000 0.790 40 A CB 0.373 19.238 19.000 -0.225 0.000 1.042 40 A HN 0.096 nan 8.150 nan 0.000 0.497 41 E N 0.008 120.148 120.200 -0.100 0.000 2.047 41 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 41 E C 0.095 176.655 176.600 -0.065 0.000 0.987 41 E CA 1.174 57.532 56.400 -0.069 0.000 0.799 41 E CB 0.020 29.686 29.700 -0.057 0.000 0.752 41 E HN 0.658 nan 8.360 nan 0.000 0.449 42 N N 1.032 119.685 118.700 -0.079 0.000 2.816 42 N HA 0.190 4.930 4.740 -0.000 0.000 0.236 42 N C -2.777 172.671 175.510 -0.102 0.000 1.076 42 N CA -2.040 50.972 53.050 -0.063 0.000 0.902 42 N CB 1.172 39.631 38.487 -0.046 0.000 1.149 42 N HN -0.100 nan 8.380 nan 0.000 0.506 43 P HA 0.233 nan 4.420 nan 0.000 0.271 43 P C -0.675 176.531 177.300 -0.157 0.000 1.226 43 P CA 0.124 63.041 63.100 -0.305 0.000 0.765 43 P CB 0.630 32.172 31.700 -0.263 0.000 0.835 44 R N 2.043 122.370 120.500 -0.288 0.000 2.664 44 R HA 0.347 4.687 4.340 -0.000 0.000 0.266 44 R C -1.209 175.181 176.300 0.151 0.000 1.046 44 R CA -0.743 55.420 56.100 0.106 0.000 0.885 44 R CB 1.001 31.329 30.300 0.046 0.000 1.254 44 R HN 0.247 nan 8.270 nan 0.000 0.465 45 Y N 1.913 122.456 120.300 0.405 0.000 2.496 45 Y HA 0.104 4.654 4.550 -0.000 0.000 0.334 45 Y C 0.243 176.185 175.900 0.070 0.000 1.080 45 Y CA 0.750 59.049 58.100 0.331 0.000 1.355 45 Y CB 0.735 39.465 38.460 0.451 0.000 1.193 45 Y HN 0.218 nan 8.280 nan 0.000 0.523 46 E N 6.132 126.367 120.200 0.058 0.000 2.207 46 E HA 0.355 4.705 4.350 -0.000 0.000 0.270 46 E C -2.621 173.801 176.600 -0.298 0.000 0.927 46 E CA -2.427 53.805 56.400 -0.279 0.000 0.799 46 E CB 1.357 30.921 29.700 -0.227 0.000 1.172 46 E HN 0.310 nan 8.360 nan 0.000 0.404 47 P HA 0.200 nan 4.420 nan 0.000 0.271 47 P C 0.264 177.427 177.300 -0.228 0.000 1.216 47 P CA -0.069 62.848 63.100 -0.306 0.000 0.776 47 P CB 0.761 32.251 31.700 -0.350 0.000 0.881 48 R N 0.975 121.355 120.500 -0.200 0.000 2.572 48 R HA 0.533 4.873 4.340 -0.000 0.000 0.370 48 R C -0.253 175.958 176.300 -0.149 0.000 1.005 48 R CA -0.089 55.911 56.100 -0.166 0.000 1.146 48 R CB 0.993 31.197 30.300 -0.161 0.000 1.390 48 R HN 0.522 nan 8.270 nan 0.000 0.553 49 A N 0.920 123.596 122.820 -0.239 0.000 2.572 49 A HA 0.530 4.850 4.320 -0.000 0.000 0.295 49 A C -2.225 175.187 177.584 -0.285 0.000 1.072 49 A CA -1.129 50.766 52.037 -0.236 0.000 0.691 49 A CB 1.743 20.556 19.000 -0.312 0.000 1.291 49 A HN -0.181 nan 8.150 nan 0.000 0.404 50 P HA -0.159 nan 4.420 nan 0.000 0.215 50 P C 1.547 178.845 177.300 -0.003 0.000 1.153 50 P CA 1.810 64.892 63.100 -0.029 0.000 0.853 50 P CB -0.269 31.466 31.700 0.058 0.000 0.788 51 W N -1.007 120.329 121.300 0.059 0.000 2.387 51 W HA -0.048 4.612 4.660 -0.000 0.000 0.272 51 W C 1.220 177.796 176.519 0.095 0.000 1.224 51 W CA 0.417 57.802 57.345 0.066 0.000 1.210 51 W CB -1.639 27.852 29.460 0.053 0.000 1.125 51 W HN -0.120 nan 8.180 nan 0.000 0.572 52 M N 1.356 120.677 119.600 -0.465 0.000 2.506 52 M HA -0.030 4.450 4.480 -0.000 0.000 0.260 52 M C 1.469 177.801 176.300 0.053 0.000 1.104 52 M CA 1.055 56.154 55.300 -0.336 0.000 1.112 52 M CB -0.859 31.440 32.600 -0.502 0.000 1.401 52 M HN 0.045 nan 8.290 nan 0.000 0.473 53 E N 0.049 120.276 120.200 0.045 0.000 2.333 53 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 53 E C 1.824 178.520 176.600 0.159 0.000 1.007 53 E CA 0.705 57.176 56.400 0.118 0.000 0.845 53 E CB -0.050 29.670 29.700 0.033 0.000 0.766 53 E HN 0.526 nan 8.360 nan 0.000 0.507 54 Q N 0.538 120.421 119.800 0.139 0.000 2.217 54 Q HA -0.159 4.181 4.340 -0.000 0.000 0.209 54 Q C 0.221 176.291 176.000 0.117 0.000 0.988 54 Q CA 0.817 56.700 55.803 0.134 0.000 0.878 54 Q CB 0.012 28.847 28.738 0.161 0.000 0.909 54 Q HN 0.263 nan 8.270 nan 0.000 0.424 55 E N 0.456 120.706 120.200 0.082 0.000 2.392 55 E HA 0.137 4.487 4.350 -0.000 0.000 0.264 55 E C 0.081 176.772 176.600 0.152 0.000 1.024 55 E CA 0.145 56.513 56.400 -0.052 0.000 0.903 55 E CB 0.781 30.081 29.700 -0.666 0.000 0.963 55 E HN 0.221 nan 8.360 nan 0.000 0.432 56 G N 2.510 111.381 108.800 0.119 0.000 2.580 56 G HA2 0.188 4.148 3.960 -0.000 0.000 0.278 56 G HA3 0.188 4.148 3.960 -0.000 0.000 0.278 56 G C -1.643 173.427 174.900 0.283 0.000 1.212 56 G CA -1.025 44.193 45.100 0.196 0.000 0.939 56 G HN 0.284 nan 8.290 nan 0.000 0.513 57 P HA -0.085 nan 4.420 nan 0.000 0.219 57 P C 1.433 178.885 177.300 0.252 0.000 1.146 57 P CA 0.998 64.292 63.100 0.324 0.000 0.808 57 P CB 0.317 32.139 31.700 0.204 0.000 0.779 58 E N -1.676 118.630 120.200 0.177 0.000 2.208 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 58 E C 1.754 178.407 176.600 0.089 0.000 0.988 58 E CA 0.639 57.113 56.400 0.124 0.000 0.828 58 E CB -0.304 29.460 29.700 0.105 0.000 0.763 58 E HN 0.246 nan 8.360 nan 0.000 0.478 59 Y N -0.578 119.666 120.300 -0.094 0.000 2.200 59 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 59 Y C 1.540 177.247 175.900 -0.321 0.000 1.137 59 Y CA 1.811 59.735 58.100 -0.293 0.000 1.163 59 Y CB -0.488 37.679 38.460 -0.489 0.000 0.988 59 Y HN 0.067 nan 8.280 nan 0.000 0.518 60 W N 0.355 121.805 121.300 0.250 0.000 2.418 60 W HA -0.052 4.608 4.660 -0.000 0.000 0.292 60 W C 2.411 178.974 176.519 0.074 0.000 1.213 60 W CA 1.023 58.469 57.345 0.168 0.000 1.283 60 W CB -0.400 29.178 29.460 0.196 0.000 1.119 60 W HN 0.064 nan 8.180 nan 0.000 0.542 61 E N 1.004 121.355 120.200 0.253 0.000 2.051 61 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 61 E C 2.128 178.763 176.600 0.059 0.000 0.991 61 E CA 1.525 58.016 56.400 0.152 0.000 0.799 61 E CB -0.185 29.588 29.700 0.120 0.000 0.748 61 E HN 0.076 nan 8.360 nan 0.000 0.449 62 R N 0.200 120.681 120.500 -0.031 0.000 2.075 62 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 62 R C 2.187 178.392 176.300 -0.158 0.000 1.126 62 R CA 1.299 57.336 56.100 -0.106 0.000 0.963 62 R CB -0.280 29.919 30.300 -0.168 0.000 0.858 62 R HN 0.264 nan 8.270 nan 0.000 0.435 63 E N 0.158 120.205 120.200 -0.256 0.000 2.077 63 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 63 E C 1.996 178.642 176.600 0.077 0.000 0.989 63 E CA 1.329 57.560 56.400 -0.280 0.000 0.800 63 E CB -0.301 29.026 29.700 -0.623 0.000 0.746 63 E HN 0.277 nan 8.360 nan 0.000 0.452 64 T N 2.013 116.690 114.554 0.205 0.000 2.665 64 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 64 T C 1.816 176.536 174.700 0.034 0.000 1.035 64 T CA 1.291 63.529 62.100 0.229 0.000 1.151 64 T CB -0.112 68.919 68.868 0.271 0.000 0.862 64 T HN 0.056 nan 8.240 nan 0.000 0.438 65 Q N 0.844 120.653 119.800 0.014 0.000 2.084 65 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 65 Q C 2.286 178.237 176.000 -0.082 0.000 0.978 65 Q CA 1.377 57.163 55.803 -0.029 0.000 0.844 65 Q CB -0.402 28.323 28.738 -0.022 0.000 0.898 65 Q HN 0.515 nan 8.270 nan 0.000 0.426 66 K N 0.133 120.472 120.400 -0.101 0.000 2.009 66 K HA -0.148 4.171 4.320 -0.000 0.000 0.210 66 K C 1.993 178.499 176.600 -0.158 0.000 1.049 66 K CA 1.349 57.558 56.287 -0.130 0.000 0.929 66 K CB -0.117 32.280 32.500 -0.171 0.000 0.714 66 K HN 0.153 nan 8.250 nan 0.000 0.440 67 A N 1.413 124.117 122.820 -0.194 0.000 1.883 67 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 67 A C 1.944 179.202 177.584 -0.542 0.000 1.186 67 A CA 1.982 53.739 52.037 -0.466 0.000 0.624 67 A CB -0.473 17.819 19.000 -1.180 0.000 0.822 67 A HN 0.331 nan 8.150 nan 0.000 0.444 68 K N -0.921 119.247 120.400 -0.385 0.000 2.097 68 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 68 K C 2.091 178.595 176.600 -0.159 0.000 1.049 68 K CA 1.039 57.204 56.287 -0.203 0.000 0.933 68 K CB -0.422 32.045 32.500 -0.055 0.000 0.717 68 K HN 0.499 nan 8.250 nan 0.000 0.442 69 G N 0.917 109.638 108.800 -0.132 0.000 2.402 69 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 69 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 69 G C 1.387 176.254 174.900 -0.055 0.000 1.162 69 G CA 0.309 45.367 45.100 -0.071 0.000 0.777 69 G HN 0.173 nan 8.290 nan 0.000 0.539 70 Q N 0.155 119.867 119.800 -0.147 0.000 2.124 70 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 70 Q C 2.329 178.168 176.000 -0.267 0.000 0.977 70 Q CA 1.435 57.170 55.803 -0.113 0.000 0.850 70 Q CB -0.277 28.367 28.738 -0.157 0.000 0.901 70 Q HN 0.762 nan 8.270 nan 0.000 0.429 71 E N 0.217 120.009 120.200 -0.680 0.000 2.051 71 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 71 E C 1.921 178.456 176.600 -0.107 0.000 0.991 71 E CA 0.910 56.918 56.400 -0.653 0.000 0.799 71 E CB 0.262 29.724 29.700 -0.396 0.000 0.748 71 E HN 0.224 nan 8.360 nan 0.000 0.449 72 Q N -0.259 119.520 119.800 -0.035 0.000 2.084 72 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 72 Q C 1.801 177.871 176.000 0.116 0.000 0.978 72 Q CA 1.517 57.343 55.803 0.038 0.000 0.844 72 Q CB -0.748 28.003 28.738 0.022 0.000 0.898 72 Q HN 0.508 nan 8.270 nan 0.000 0.426 73 W N 0.497 121.795 121.300 -0.003 0.000 2.318 73 W HA -0.250 4.409 4.660 -0.000 0.000 0.313 73 W C 1.747 178.293 176.519 0.044 0.000 1.221 73 W CA 1.482 58.839 57.345 0.020 0.000 1.266 73 W CB -0.361 29.124 29.460 0.043 0.000 1.150 73 W HN 0.059 nan 8.180 nan 0.000 0.496 74 F N 0.183 120.318 119.950 0.308 0.000 2.146 74 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 74 F C 2.633 178.440 175.800 0.013 0.000 1.096 74 F CA 1.954 60.094 58.000 0.234 0.000 1.275 74 F CB -1.114 38.087 39.000 0.336 0.000 1.008 74 F HN -0.263 nan 8.300 nan 0.000 0.480 75 R N -0.104 120.504 120.500 0.180 0.000 2.094 75 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 75 R C 2.162 178.420 176.300 -0.070 0.000 1.137 75 R CA 1.951 58.085 56.100 0.057 0.000 0.943 75 R CB -0.891 29.431 30.300 0.036 0.000 0.850 75 R HN 0.149 nan 8.270 nan 0.000 0.433 76 V N 0.144 119.967 119.914 -0.151 0.000 2.358 76 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 76 V C 2.165 178.038 176.094 -0.369 0.000 1.047 76 V CA 1.878 64.032 62.300 -0.244 0.000 1.035 76 V CB -0.233 31.430 31.823 -0.267 0.000 0.658 76 V HN 0.338 nan 8.190 nan 0.000 0.452 77 S N 0.152 115.540 115.700 -0.521 0.000 2.370 77 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 77 S C 1.898 176.215 174.600 -0.471 0.000 1.033 77 S CA 1.281 59.100 58.200 -0.634 0.000 1.011 77 S CB -0.392 62.257 63.200 -0.918 0.000 0.852 77 S HN 0.338 nan 8.310 nan 0.000 0.457 78 L N 1.704 122.763 121.223 -0.272 0.000 2.046 78 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 78 L C 2.400 179.129 176.870 -0.235 0.000 1.077 78 L CA 1.609 56.354 54.840 -0.159 0.000 0.747 78 L CB -0.770 41.302 42.059 0.022 0.000 0.896 78 L HN 0.187 nan 8.230 nan 0.000 0.432 79 R N -0.881 119.481 120.500 -0.232 0.000 2.075 79 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 79 R C 1.980 178.073 176.300 -0.345 0.000 1.126 79 R CA 1.319 57.282 56.100 -0.229 0.000 0.963 79 R CB -0.045 30.147 30.300 -0.181 0.000 0.858 79 R HN 0.447 nan 8.270 nan 0.000 0.435 80 N N 0.660 119.071 118.700 -0.482 0.000 2.142 80 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 80 N C 1.836 176.728 175.510 -1.030 0.000 1.023 80 N CA 1.012 53.621 53.050 -0.733 0.000 0.852 80 N CB -0.252 37.723 38.487 -0.853 0.000 0.998 80 N HN 0.183 nan 8.380 nan 0.000 0.424 81 L N 0.261 120.949 121.223 -0.892 0.000 2.079 81 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 81 L C 1.966 178.622 176.870 -0.358 0.000 1.081 81 L CA 0.516 54.888 54.840 -0.780 0.000 0.752 81 L CB -0.359 41.072 42.059 -1.046 0.000 0.896 81 L HN 0.103 nan 8.230 nan 0.000 0.433 82 L N 0.010 121.049 121.223 -0.306 0.000 2.013 82 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 82 L C 2.523 179.338 176.870 -0.092 0.000 1.073 82 L CA 2.208 56.947 54.840 -0.169 0.000 0.753 82 L CB -1.652 40.287 42.059 -0.201 0.000 0.890 82 L HN 0.243 nan 8.230 nan 0.000 0.432 83 G N -2.138 106.559 108.800 -0.173 0.000 2.414 83 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 83 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 83 G C 1.443 176.354 174.900 0.020 0.000 1.188 83 G CA 0.559 45.608 45.100 -0.084 0.000 0.783 83 G HN 0.300 nan 8.290 nan 0.000 0.537 84 Y N -0.113 120.068 120.300 -0.199 0.000 2.193 84 Y HA -0.075 4.475 4.550 -0.000 0.000 0.285 84 Y C 2.158 177.828 175.900 -0.383 0.000 1.166 84 Y CA 0.200 58.107 58.100 -0.321 0.000 1.181 84 Y CB -0.869 37.317 38.460 -0.456 0.000 0.976 84 Y HN 0.310 nan 8.280 nan 0.000 0.520 85 Y N -0.387 119.979 120.300 0.110 0.000 2.468 85 Y HA 0.133 4.683 4.550 -0.000 0.000 0.268 85 Y C 0.986 176.929 175.900 0.071 0.000 1.177 85 Y CA -0.316 57.848 58.100 0.106 0.000 1.265 85 Y CB -0.400 38.162 38.460 0.170 0.000 1.103 85 Y HN 0.074 nan 8.280 nan 0.000 0.522 86 N N 1.576 120.353 118.700 0.129 0.000 2.727 86 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 86 N C -1.014 174.558 175.510 0.103 0.000 1.048 86 N CA 0.579 53.682 53.050 0.088 0.000 0.714 86 N CB -0.996 37.535 38.487 0.074 0.000 0.959 86 N HN 0.474 nan 8.380 nan 0.000 0.544 87 Q N 0.260 120.125 119.800 0.108 0.000 2.322 87 Q HA 0.385 4.725 4.340 -0.000 0.000 0.256 87 Q C 0.174 176.214 176.000 0.067 0.000 0.960 87 Q CA -0.417 55.452 55.803 0.111 0.000 0.934 87 Q CB 1.112 29.922 28.738 0.119 0.000 1.200 87 Q HN 0.265 nan 8.270 nan 0.000 0.435 88 S N 1.073 116.819 115.700 0.076 0.000 2.633 88 S HA 0.410 4.880 4.470 -0.000 0.000 0.257 88 S C 0.136 174.779 174.600 0.071 0.000 1.265 88 S CA -0.706 57.526 58.200 0.054 0.000 0.980 88 S CB 0.560 63.787 63.200 0.046 0.000 1.017 88 S HN 0.745 nan 8.310 nan 0.000 0.577 89 A N -0.363 122.488 122.820 0.052 0.000 2.386 89 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 89 A C 0.997 178.624 177.584 0.072 0.000 1.082 89 A CA 0.155 52.229 52.037 0.062 0.000 0.789 89 A CB -0.764 18.258 19.000 0.036 0.000 1.025 89 A HN 1.821 nan 8.150 nan 0.000 0.490 90 G N 0.214 109.064 108.800 0.084 0.000 2.526 90 G HA2 0.415 4.375 3.960 -0.000 0.000 0.225 90 G HA3 0.415 4.375 3.960 -0.000 0.000 0.225 90 G C 0.278 175.207 174.900 0.047 0.000 1.120 90 G CA 0.124 45.258 45.100 0.056 0.000 0.904 90 G HN 2.198 nan 8.290 nan 0.000 0.498 91 G N -1.216 107.618 108.800 0.057 0.000 2.687 91 G HA2 0.796 4.755 3.960 -0.000 0.000 0.291 91 G HA3 0.796 4.755 3.960 -0.000 0.000 0.291 91 G C -0.696 174.060 174.900 -0.239 0.000 1.420 91 G CA 0.191 45.239 45.100 -0.086 0.000 0.796 91 G HN 0.929 nan 8.290 nan 0.000 0.485 92 S N 0.197 115.630 115.700 -0.446 0.000 2.451 92 S HA 0.719 5.189 4.470 -0.000 0.000 0.301 92 S C -0.987 173.180 174.600 -0.721 0.000 1.116 92 S CA -0.607 57.361 58.200 -0.386 0.000 1.093 92 S CB 0.841 63.919 63.200 -0.204 0.000 1.017 92 S HN 0.505 nan 8.310 nan 0.000 0.482 93 H N 1.018 120.079 119.070 -0.016 0.000 2.806 93 H HA 0.520 5.076 4.556 -0.000 0.000 0.367 93 H C -0.920 174.411 175.328 0.004 0.000 1.136 93 H CA -0.570 55.453 56.048 -0.042 0.000 1.178 93 H CB 2.041 31.847 29.762 0.072 0.000 1.718 93 H HN 0.473 nan 8.280 nan 0.000 0.540 94 T N 2.776 117.363 114.554 0.054 0.000 2.928 94 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 94 T C -0.719 174.107 174.700 0.209 0.000 1.000 94 T CA -0.667 61.499 62.100 0.110 0.000 0.989 94 T CB 1.663 70.551 68.868 0.033 0.000 1.005 94 T HN 0.248 nan 8.240 nan 0.000 0.442 95 L N 3.453 124.887 121.223 0.352 0.000 2.349 95 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 95 L C -0.831 176.350 176.870 0.519 0.000 0.996 95 L CA -0.126 54.986 54.840 0.452 0.000 0.825 95 L CB 1.516 43.851 42.059 0.460 0.000 1.243 95 L HN 0.657 nan 8.230 nan 0.000 0.412 96 Q N 3.642 123.703 119.800 0.434 0.000 2.377 96 Q HA 0.590 4.930 4.340 -0.000 0.000 0.271 96 Q C -1.478 174.733 176.000 0.350 0.000 1.077 96 Q CA -0.693 55.331 55.803 0.368 0.000 0.820 96 Q CB 2.864 31.713 28.738 0.185 0.000 1.347 96 Q HN 0.660 nan 8.270 nan 0.000 0.444 97 Q N 1.964 121.911 119.800 0.245 0.000 2.347 97 Q HA 0.590 4.930 4.340 -0.000 0.000 0.271 97 Q C -1.681 174.232 176.000 -0.144 0.000 1.064 97 Q CA -0.432 55.340 55.803 -0.051 0.000 0.800 97 Q CB 1.853 30.608 28.738 0.029 0.000 1.304 97 Q HN 0.622 nan 8.270 nan 0.000 0.438 98 M N 2.120 121.554 119.600 -0.276 0.000 2.393 98 M HA 0.554 5.034 4.480 -0.000 0.000 0.316 98 M C -1.205 175.055 176.300 -0.067 0.000 1.087 98 M CA -0.646 54.499 55.300 -0.257 0.000 0.937 98 M CB 2.384 34.695 32.600 -0.481 0.000 1.668 98 M HN 0.734 nan 8.290 nan 0.000 0.438 99 S N 0.964 116.752 115.700 0.146 0.000 2.543 99 S HA 0.996 5.466 4.470 -0.000 0.000 0.271 99 S C -0.667 174.176 174.600 0.404 0.000 1.148 99 S CA -0.668 57.674 58.200 0.236 0.000 0.914 99 S CB 2.155 65.455 63.200 0.168 0.000 1.096 99 S HN 1.158 nan 8.310 nan 0.000 0.471 100 G N -0.090 108.959 108.800 0.415 0.000 2.317 100 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 100 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 100 G C -1.041 174.076 174.900 0.362 0.000 1.287 100 G CA -0.056 45.288 45.100 0.406 0.000 0.850 100 G HN 1.794 nan 8.290 nan 0.000 0.515 101 c N -0.978 117.784 118.600 0.271 0.000 2.779 101 c HA 0.894 5.464 4.570 -0.000 0.000 0.314 101 c C -1.230 172.989 174.090 0.214 0.000 1.231 101 c CA -1.216 55.243 56.329 0.218 0.000 1.652 101 c CB 1.800 44.357 42.510 0.078 0.000 2.198 101 c HN 0.636 nan 8.230 nan 0.000 0.483 102 D N 1.581 122.108 120.400 0.212 0.000 2.408 102 D HA 0.637 5.277 4.640 -0.000 0.000 0.243 102 D C -0.619 175.743 176.300 0.103 0.000 1.075 102 D CA 0.021 54.124 54.000 0.172 0.000 0.832 102 D CB 1.597 42.543 40.800 0.244 0.000 1.162 102 D HN 0.573 nan 8.370 nan 0.000 0.515 103 L N 1.454 122.725 121.223 0.079 0.000 2.322 103 L HA 0.611 4.951 4.340 -0.000 0.000 0.279 103 L C 1.426 178.344 176.870 0.081 0.000 1.036 103 L CA -0.948 53.941 54.840 0.082 0.000 0.807 103 L CB 1.636 43.734 42.059 0.064 0.000 1.226 103 L HN 0.290 nan 8.230 nan 0.000 0.433 104 G N 0.296 109.156 108.800 0.101 0.000 2.611 104 G HA2 0.148 4.108 3.960 -0.000 0.000 0.273 104 G HA3 0.148 4.108 3.960 -0.000 0.000 0.273 104 G C 0.960 175.953 174.900 0.154 0.000 1.305 104 G CA 0.174 45.331 45.100 0.095 0.000 1.010 104 G HN 0.753 nan 8.290 nan 0.000 0.509 105 S N -0.756 115.027 115.700 0.139 0.000 2.481 105 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 105 S C 1.483 176.272 174.600 0.315 0.000 0.996 105 S CA 1.396 59.725 58.200 0.216 0.000 0.942 105 S CB -0.113 63.154 63.200 0.111 0.000 0.768 105 S HN 0.668 nan 8.310 nan 0.000 0.520 106 D N -0.751 119.783 120.400 0.223 0.000 2.363 106 D HA -0.113 4.527 4.640 -0.000 0.000 0.226 106 D C -0.010 176.480 176.300 0.317 0.000 1.020 106 D CA -0.061 54.045 54.000 0.177 0.000 0.892 106 D CB -0.827 40.032 40.800 0.100 0.000 0.900 106 D HN 0.480 nan 8.370 nan 0.000 0.531 107 W N -0.571 120.758 121.300 0.048 0.000 2.560 107 W HA -0.226 4.434 4.660 -0.000 0.000 0.279 107 W C 0.211 176.839 176.519 0.181 0.000 1.090 107 W CA -0.292 57.094 57.345 0.068 0.000 0.535 107 W CB -2.268 27.078 29.460 -0.190 0.000 2.121 107 W HN 0.058 nan 8.180 nan 0.000 1.314 108 R N 1.125 121.799 120.500 0.289 0.000 2.457 108 R HA 0.611 4.950 4.340 -0.000 0.000 0.284 108 R C -0.038 176.345 176.300 0.139 0.000 1.024 108 R CA -0.836 55.382 56.100 0.196 0.000 1.025 108 R CB 0.491 30.869 30.300 0.129 0.000 1.063 108 R HN -0.016 nan 8.270 nan 0.000 0.493 109 L N 4.235 125.513 121.223 0.091 0.000 2.499 109 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 109 L C 0.076 176.972 176.870 0.043 0.000 1.195 109 L CA 0.518 55.388 54.840 0.050 0.000 0.882 109 L CB 0.507 42.574 42.059 0.013 0.000 1.133 109 L HN 0.798 nan 8.230 nan 0.000 0.483 110 L N 4.254 125.503 121.223 0.043 0.000 2.347 110 L HA 0.413 4.753 4.340 -0.000 0.000 0.196 110 L C 0.615 177.482 176.870 -0.005 0.000 1.072 110 L CA 0.834 55.692 54.840 0.031 0.000 0.817 110 L CB -0.154 41.935 42.059 0.051 0.000 1.029 110 L HN 0.735 nan 8.230 nan 0.000 0.478 111 R N -1.246 119.248 120.500 -0.010 0.000 2.643 111 R HA 0.528 4.868 4.340 -0.000 0.000 0.269 111 R C -1.078 175.143 176.300 -0.132 0.000 1.037 111 R CA -0.168 55.856 56.100 -0.126 0.000 0.894 111 R CB 1.631 31.806 30.300 -0.209 0.000 1.238 111 R HN 0.201 nan 8.270 nan 0.000 0.459 112 G N 1.850 110.519 108.800 -0.218 0.000 2.417 112 G HA2 0.593 4.553 3.960 -0.000 0.000 0.334 112 G HA3 0.593 4.553 3.960 -0.000 0.000 0.334 112 G C -1.649 173.073 174.900 -0.298 0.000 1.150 112 G CA -0.213 44.821 45.100 -0.111 0.000 0.923 112 G HN 0.392 nan 8.290 nan 0.000 0.485 113 Y N 0.497 120.839 120.300 0.069 0.000 2.442 113 Y HA 0.616 5.166 4.550 -0.000 0.000 0.344 113 Y C -0.258 175.674 175.900 0.053 0.000 0.976 113 Y CA -1.065 57.070 58.100 0.059 0.000 1.040 113 Y CB 2.786 41.290 38.460 0.074 0.000 1.228 113 Y HN 0.392 nan 8.280 nan 0.000 0.451 114 L N 5.516 126.834 121.223 0.157 0.000 2.727 114 L HA 0.348 4.688 4.340 -0.000 0.000 0.255 114 L C -1.844 175.060 176.870 0.056 0.000 0.983 114 L CA -0.198 54.663 54.840 0.034 0.000 0.945 114 L CB 1.264 43.319 42.059 -0.006 0.000 1.242 114 L HN 0.956 nan 8.230 nan 0.000 0.449 115 Q N 2.896 122.653 119.800 -0.072 0.000 2.421 115 Q HA 0.708 5.047 4.340 -0.000 0.000 0.280 115 Q C -1.879 174.016 176.000 -0.174 0.000 1.085 115 Q CA -0.861 54.971 55.803 0.050 0.000 0.807 115 Q CB 2.866 31.678 28.738 0.123 0.000 1.405 115 Q HN 0.383 nan 8.270 nan 0.000 0.419 116 F N 0.063 120.156 119.950 0.239 0.000 2.563 116 F HA 0.831 5.358 4.527 -0.000 0.000 0.316 116 F C -0.473 175.485 175.800 0.264 0.000 1.076 116 F CA -0.754 57.401 58.000 0.259 0.000 0.921 116 F CB 2.588 41.785 39.000 0.329 0.000 1.209 116 F HN 0.802 nan 8.300 nan 0.000 0.462 117 A N 1.909 124.981 122.820 0.421 0.000 2.414 117 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 117 A C -2.389 175.410 177.584 0.358 0.000 1.054 117 A CA -0.637 51.608 52.037 0.347 0.000 0.724 117 A CB 1.286 20.411 19.000 0.208 0.000 1.267 117 A HN 0.683 nan 8.150 nan 0.000 0.418 118 Y N 1.186 121.581 120.300 0.159 0.000 2.409 118 Y HA 0.461 5.011 4.550 -0.000 0.000 0.343 118 Y C 0.426 176.346 175.900 0.033 0.000 0.973 118 Y CA -0.708 57.422 58.100 0.051 0.000 1.064 118 Y CB 1.299 39.722 38.460 -0.061 0.000 1.207 118 Y HN 0.907 nan 8.280 nan 0.000 0.452 119 E N 3.502 123.364 120.200 -0.563 0.000 2.660 119 E HA -0.268 4.082 4.350 -0.000 0.000 0.260 119 E C 1.142 177.648 176.600 -0.158 0.000 1.122 119 E CA 1.400 57.541 56.400 -0.432 0.000 0.755 119 E CB -1.723 27.647 29.700 -0.550 0.000 1.345 119 E HN 1.321 nan 8.360 nan 0.000 0.421 120 G N -0.571 108.200 108.800 -0.048 0.000 2.179 120 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.260 120 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.260 120 G C 0.382 175.302 174.900 0.033 0.000 0.977 120 G CA 0.695 45.798 45.100 0.005 0.000 0.641 120 G HN 0.330 nan 8.290 nan 0.000 0.533 121 R N 0.697 121.225 120.500 0.047 0.000 2.540 121 R HA 0.529 4.869 4.340 -0.000 0.000 0.287 121 R C -0.462 175.941 176.300 0.173 0.000 0.980 121 R CA -0.732 55.421 56.100 0.088 0.000 0.966 121 R CB 0.556 30.899 30.300 0.072 0.000 1.106 121 R HN 0.118 nan 8.270 nan 0.000 0.480 122 D N 1.546 122.041 120.400 0.160 0.000 2.493 122 D HA -0.071 4.569 4.640 -0.000 0.000 0.240 122 D C -0.159 176.305 176.300 0.273 0.000 1.142 122 D CA 0.689 54.809 54.000 0.200 0.000 0.872 122 D CB 0.453 41.336 40.800 0.138 0.000 1.173 122 D HN 0.445 nan 8.370 nan 0.000 0.467 123 Y N 2.879 123.295 120.300 0.192 0.000 2.624 123 Y HA 0.399 4.949 4.550 -0.000 0.000 0.260 123 Y C 0.106 176.080 175.900 0.125 0.000 1.090 123 Y CA -0.010 58.198 58.100 0.179 0.000 1.347 123 Y CB 0.630 39.219 38.460 0.215 0.000 1.349 123 Y HN 0.415 nan 8.280 nan 0.000 0.502 124 I N 0.812 121.545 120.570 0.271 0.000 2.752 124 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 124 I C -1.852 174.544 176.117 0.465 0.000 1.219 124 I CA -0.925 60.484 61.300 0.182 0.000 1.030 124 I CB 1.968 39.933 38.000 -0.058 0.000 1.259 124 I HN 0.189 nan 8.210 nan 0.000 0.423 125 A N 6.360 129.445 122.820 0.443 0.000 2.449 125 A HA 0.687 5.007 4.320 -0.000 0.000 0.302 125 A C -1.709 176.169 177.584 0.489 0.000 1.048 125 A CA -0.561 51.748 52.037 0.452 0.000 0.708 125 A CB 1.683 20.841 19.000 0.263 0.000 1.274 125 A HN 0.680 nan 8.150 nan 0.000 0.410 126 L N 2.141 123.567 121.223 0.338 0.000 2.360 126 L HA 0.318 4.657 4.340 -0.000 0.000 0.276 126 L C 0.033 176.855 176.870 -0.080 0.000 1.121 126 L CA -0.115 54.651 54.840 -0.123 0.000 0.845 126 L CB 0.050 41.915 42.059 -0.323 0.000 1.143 126 L HN 0.700 nan 8.230 nan 0.000 0.452 127 N N 3.070 121.691 118.700 -0.130 0.000 2.354 127 N HA -0.029 4.711 4.740 -0.000 0.000 0.246 127 N C 0.718 176.153 175.510 -0.125 0.000 1.285 127 N CA -0.005 52.994 53.050 -0.086 0.000 0.925 127 N CB 0.402 38.847 38.487 -0.070 0.000 1.174 127 N HN 0.754 nan 8.380 nan 0.000 0.478 128 E N 0.228 120.363 120.200 -0.108 0.000 2.204 128 E HA -0.218 4.131 4.350 -0.000 0.000 0.195 128 E C 0.325 176.857 176.600 -0.113 0.000 0.990 128 E CA 1.269 57.588 56.400 -0.134 0.000 0.821 128 E CB 0.022 29.652 29.700 -0.117 0.000 0.750 128 E HN 0.614 nan 8.360 nan 0.000 0.477 129 D N 0.047 120.390 120.400 -0.095 0.000 2.350 129 D HA -0.181 4.459 4.640 -0.000 0.000 0.216 129 D C 1.186 177.428 176.300 -0.097 0.000 0.968 129 D CA 0.702 54.653 54.000 -0.082 0.000 0.894 129 D CB -0.201 40.560 40.800 -0.065 0.000 0.909 129 D HN 0.367 nan 8.370 nan 0.000 0.520 130 L N -1.958 119.183 121.223 -0.137 0.000 4.625 130 L HA -0.331 4.009 4.340 -0.000 0.000 0.428 130 L C 1.162 177.934 176.870 -0.164 0.000 1.129 130 L CA 1.218 55.969 54.840 -0.149 0.000 0.978 130 L CB -1.468 40.542 42.059 -0.083 0.000 2.043 130 L HN 0.247 nan 8.230 nan 0.000 0.847 131 K N -0.680 119.619 120.400 -0.168 0.000 2.436 131 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 131 K C 0.972 177.460 176.600 -0.187 0.000 1.174 131 K CA 1.048 57.257 56.287 -0.130 0.000 0.951 131 K CB 0.934 33.400 32.500 -0.057 0.000 1.040 131 K HN 0.505 nan 8.250 nan 0.000 0.536 132 T N -1.934 112.478 114.554 -0.236 0.000 2.940 132 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 132 T C -0.982 173.523 174.700 -0.324 0.000 1.045 132 T CA -0.878 61.109 62.100 -0.188 0.000 1.018 132 T CB 1.235 70.086 68.868 -0.029 0.000 1.151 132 T HN 0.073 nan 8.240 nan 0.000 0.529 133 W N -0.181 121.178 121.300 0.099 0.000 2.719 133 W HA 0.626 5.285 4.660 -0.000 0.000 0.352 133 W C -0.261 176.292 176.519 0.056 0.000 1.085 133 W CA -0.718 56.691 57.345 0.107 0.000 1.187 133 W CB 2.095 31.636 29.460 0.136 0.000 1.417 133 W HN 0.613 nan 8.180 nan 0.000 0.557 134 T N 2.072 116.814 114.554 0.313 0.000 2.812 134 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 134 T C -1.029 173.741 174.700 0.117 0.000 0.990 134 T CA -0.532 61.668 62.100 0.166 0.000 0.960 134 T CB 1.063 70.005 68.868 0.123 0.000 0.948 134 T HN 0.511 nan 8.240 nan 0.000 0.438 135 A N 1.772 124.604 122.820 0.020 0.000 2.547 135 A HA 0.746 5.065 4.320 -0.000 0.000 0.279 135 A C 0.727 178.250 177.584 -0.103 0.000 1.088 135 A CA -0.328 51.646 52.037 -0.105 0.000 0.796 135 A CB 0.657 19.528 19.000 -0.215 0.000 1.308 135 A HN 0.880 nan 8.150 nan 0.000 0.415 136 A N 1.736 124.507 122.820 -0.082 0.000 1.855 136 A HA 0.230 4.550 4.320 -0.000 0.000 0.213 136 A C 0.682 178.229 177.584 -0.062 0.000 1.195 136 A CA 1.046 53.056 52.037 -0.045 0.000 0.610 136 A CB -0.355 18.644 19.000 -0.002 0.000 0.837 136 A HN 0.666 nan 8.150 nan 0.000 0.444 137 D N 0.032 120.386 120.400 -0.077 0.000 2.399 137 D HA 0.178 4.818 4.640 -0.000 0.000 0.241 137 D C 1.383 177.619 176.300 -0.106 0.000 1.133 137 D CA -0.078 53.905 54.000 -0.028 0.000 0.890 137 D CB 0.419 41.275 40.800 0.093 0.000 1.201 137 D HN 0.078 nan 8.370 nan 0.000 0.432 138 M N 1.315 120.870 119.600 -0.075 0.000 2.149 138 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 138 M C 1.924 178.096 176.300 -0.214 0.000 1.064 138 M CA 1.230 56.457 55.300 -0.123 0.000 1.102 138 M CB -1.257 31.293 32.600 -0.083 0.000 1.369 138 M HN 0.493 nan 8.290 nan 0.000 0.408 139 A N 0.061 122.734 122.820 -0.245 0.000 2.019 139 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 139 A C 2.313 179.635 177.584 -0.437 0.000 1.164 139 A CA 1.726 53.506 52.037 -0.429 0.000 0.644 139 A CB -0.687 17.841 19.000 -0.787 0.000 0.805 139 A HN 0.500 nan 8.150 nan 0.000 0.449 140 A N -1.277 121.293 122.820 -0.417 0.000 2.206 140 A HA 0.026 4.346 4.320 -0.000 0.000 0.211 140 A C 1.892 179.156 177.584 -0.533 0.000 1.158 140 A CA 0.857 52.480 52.037 -0.690 0.000 0.761 140 A CB -0.224 18.170 19.000 -1.010 0.000 0.801 140 A HN 0.453 nan 8.150 nan 0.000 0.473 141 Q N 0.007 119.568 119.800 -0.399 0.000 2.167 141 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 141 Q C 1.917 177.708 176.000 -0.349 0.000 0.970 141 Q CA 1.143 56.756 55.803 -0.318 0.000 0.855 141 Q CB -0.459 28.139 28.738 -0.232 0.000 0.911 141 Q HN 0.790 nan 8.270 nan 0.000 0.438 142 I N 0.537 120.842 120.570 -0.442 0.000 2.127 142 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 142 I C 2.202 178.055 176.117 -0.441 0.000 1.075 142 I CA 1.543 62.565 61.300 -0.464 0.000 1.334 142 I CB -0.668 36.889 38.000 -0.739 0.000 1.040 142 I HN 0.132 nan 8.210 nan 0.000 0.405 143 T N 0.370 114.602 114.554 -0.537 0.000 2.684 143 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 143 T C 2.068 176.283 174.700 -0.808 0.000 1.036 143 T CA 1.437 63.106 62.100 -0.719 0.000 1.148 143 T CB -0.323 68.082 68.868 -0.772 0.000 0.863 143 T HN 0.289 nan 8.240 nan 0.000 0.436 144 R N 0.876 121.010 120.500 -0.610 0.000 2.081 144 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 144 R C 2.588 178.749 176.300 -0.230 0.000 1.131 144 R CA 1.254 57.084 56.100 -0.450 0.000 0.960 144 R CB -0.121 30.014 30.300 -0.275 0.000 0.856 144 R HN 0.369 nan 8.270 nan 0.000 0.436 145 R N 0.487 120.875 120.500 -0.187 0.000 2.080 145 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 145 R C 2.453 178.732 176.300 -0.035 0.000 1.137 145 R CA 1.791 57.839 56.100 -0.087 0.000 0.943 145 R CB -0.282 29.956 30.300 -0.102 0.000 0.846 145 R HN 0.185 nan 8.270 nan 0.000 0.431 146 K N -0.287 120.074 120.400 -0.064 0.000 2.034 146 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 146 K C 1.820 178.546 176.600 0.209 0.000 1.051 146 K CA 1.796 58.115 56.287 0.053 0.000 0.931 146 K CB -0.153 32.377 32.500 0.051 0.000 0.715 146 K HN 0.212 nan 8.250 nan 0.000 0.446 147 W N 1.269 122.466 121.300 -0.171 0.000 2.519 147 W HA -0.020 4.640 4.660 -0.000 0.000 0.266 147 W C 1.648 178.175 176.519 0.012 0.000 1.253 147 W CA 0.496 57.737 57.345 -0.172 0.000 1.274 147 W CB -0.311 28.801 29.460 -0.580 0.000 1.114 147 W HN 0.250 nan 8.180 nan 0.000 0.596 148 E N -0.445 119.899 120.200 0.240 0.000 2.060 148 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 148 E C 1.962 178.680 176.600 0.196 0.000 0.974 148 E CA 0.884 57.454 56.400 0.284 0.000 0.808 148 E CB -0.164 29.666 29.700 0.216 0.000 0.768 148 E HN 0.235 nan 8.360 nan 0.000 0.453 149 Q N 0.313 120.192 119.800 0.131 0.000 2.124 149 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 149 Q C 2.193 178.247 176.000 0.091 0.000 0.977 149 Q CA 1.885 57.744 55.803 0.093 0.000 0.850 149 Q CB 0.024 28.798 28.738 0.060 0.000 0.901 149 Q HN 0.185 nan 8.270 nan 0.000 0.429 150 S N -1.460 114.302 115.700 0.104 0.000 2.562 150 S HA 0.143 4.613 4.470 -0.000 0.000 0.221 150 S C 1.306 175.950 174.600 0.073 0.000 0.975 150 S CA 0.319 58.560 58.200 0.069 0.000 0.918 150 S CB 0.389 63.616 63.200 0.046 0.000 0.772 150 S HN 0.494 nan 8.310 nan 0.000 0.531 151 G N 0.846 109.726 108.800 0.134 0.000 2.182 151 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.248 151 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.248 151 G C 0.830 175.833 174.900 0.172 0.000 1.042 151 G CA 0.136 45.327 45.100 0.150 0.000 0.775 151 G HN 1.082 nan 8.290 nan 0.000 0.501 152 A N -0.188 122.772 122.820 0.232 0.000 1.940 152 A HA 0.273 4.593 4.320 -0.000 0.000 0.219 152 A C 2.837 180.699 177.584 0.462 0.000 1.176 152 A CA 2.609 54.773 52.037 0.211 0.000 0.631 152 A CB -0.720 18.343 19.000 0.105 0.000 0.814 152 A HN 1.935 nan 8.150 nan 0.000 0.446 153 A N -0.385 122.796 122.820 0.600 0.000 1.933 153 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 153 A C 1.851 179.561 177.584 0.209 0.000 1.175 153 A CA 1.963 54.211 52.037 0.351 0.000 0.628 153 A CB -0.428 18.577 19.000 0.007 0.000 0.814 153 A HN 0.468 nan 8.150 nan 0.000 0.444 154 E N -0.939 119.358 120.200 0.163 0.000 2.106 154 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 154 E C 1.737 178.382 176.600 0.075 0.000 0.984 154 E CA 1.463 57.919 56.400 0.093 0.000 0.806 154 E CB -0.556 29.190 29.700 0.076 0.000 0.750 154 E HN 0.902 nan 8.360 nan 0.000 0.458 155 H N -0.874 118.167 119.070 -0.047 0.000 2.293 155 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 155 H C 1.475 176.723 175.328 -0.133 0.000 1.082 155 H CA 1.833 57.779 56.048 -0.170 0.000 1.308 155 H CB -0.261 29.278 29.762 -0.371 0.000 1.375 155 H HN 0.172 nan 8.280 nan 0.000 0.495 156 Y N 0.836 121.199 120.300 0.105 0.000 2.181 156 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 156 Y C 2.772 178.710 175.900 0.063 0.000 1.146 156 Y CA 1.507 59.658 58.100 0.086 0.000 1.164 156 Y CB -0.424 38.152 38.460 0.193 0.000 0.982 156 Y HN 0.228 nan 8.280 nan 0.000 0.515 157 K N 0.365 120.867 120.400 0.171 0.000 2.063 157 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 157 K C 2.301 178.922 176.600 0.034 0.000 1.048 157 K CA 1.337 57.669 56.287 0.074 0.000 0.928 157 K CB -0.333 32.188 32.500 0.034 0.000 0.713 157 K HN 0.270 nan 8.250 nan 0.000 0.442 158 A N 0.511 123.334 122.820 0.006 0.000 1.883 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 158 A C 2.086 179.663 177.584 -0.011 0.000 1.186 158 A CA 1.686 53.709 52.037 -0.022 0.000 0.624 158 A CB -1.042 17.926 19.000 -0.052 0.000 0.822 158 A HN 0.610 nan 8.150 nan 0.000 0.444 159 Y N 0.655 120.881 120.300 -0.123 0.000 2.097 159 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 159 Y C 1.971 177.873 175.900 0.003 0.000 1.152 159 Y CA 2.050 60.102 58.100 -0.080 0.000 1.136 159 Y CB -0.539 37.861 38.460 -0.099 0.000 0.975 159 Y HN 0.212 nan 8.280 nan 0.000 0.498 160 L N 0.121 121.303 121.223 -0.067 0.000 2.012 160 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 160 L C 2.321 179.105 176.870 -0.144 0.000 1.073 160 L CA 2.023 56.788 54.840 -0.125 0.000 0.748 160 L CB -0.578 41.519 42.059 0.063 0.000 0.891 160 L HN 0.275 nan 8.230 nan 0.000 0.431 161 E N -0.560 119.587 120.200 -0.088 0.000 2.358 161 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 161 E C 1.639 178.181 176.600 -0.097 0.000 1.010 161 E CA 0.548 56.903 56.400 -0.075 0.000 0.856 161 E CB 0.122 29.797 29.700 -0.041 0.000 0.795 161 E HN 0.568 nan 8.360 nan 0.000 0.504 162 G N 0.838 109.564 108.800 -0.123 0.000 2.583 162 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.214 162 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.214 162 G C 0.978 175.801 174.900 -0.129 0.000 2.072 162 G CA -0.205 44.833 45.100 -0.103 0.000 0.745 162 G HN -0.004 nan 8.290 nan 0.000 0.762 163 E N -0.516 119.631 120.200 -0.088 0.000 2.108 163 E HA -0.256 4.094 4.350 -0.000 0.000 0.203 163 E C 2.461 179.036 176.600 -0.041 0.000 1.022 163 E CA 1.430 57.860 56.400 0.051 0.000 0.823 163 E CB -0.328 29.439 29.700 0.111 0.000 0.744 163 E HN 0.332 nan 8.360 nan 0.000 0.456 164 c N 0.199 118.530 118.600 -0.448 0.000 2.393 164 c HA -0.176 4.394 4.570 -0.000 0.000 0.276 164 c C 2.710 176.714 174.090 -0.143 0.000 1.215 164 c CA 1.189 57.311 56.329 -0.346 0.000 1.743 164 c CB -0.843 41.371 42.510 -0.492 0.000 2.044 164 c HN 0.244 nan 8.230 nan 0.000 0.464 165 V N 1.101 120.884 119.914 -0.219 0.000 2.270 165 V HA -0.127 3.992 4.120 -0.000 0.000 0.245 165 V C 2.640 178.445 176.094 -0.482 0.000 1.043 165 V CA 2.147 64.246 62.300 -0.335 0.000 1.014 165 V CB -0.822 30.806 31.823 -0.326 0.000 0.645 165 V HN 0.502 nan 8.190 nan 0.000 0.447 166 E N -0.611 119.393 120.200 -0.326 0.000 2.049 166 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 166 E C 1.976 178.346 176.600 -0.384 0.000 1.007 166 E CA 1.871 58.074 56.400 -0.329 0.000 0.809 166 E CB -0.482 29.076 29.700 -0.236 0.000 0.749 166 E HN 0.774 nan 8.360 nan 0.000 0.450 167 W N 0.804 121.938 121.300 -0.276 0.000 2.402 167 W HA -0.080 4.580 4.660 -0.000 0.000 0.286 167 W C 2.265 178.404 176.519 -0.635 0.000 1.221 167 W CA 0.389 57.465 57.345 -0.448 0.000 1.257 167 W CB -0.516 28.763 29.460 -0.301 0.000 1.120 167 W HN 0.109 nan 8.180 nan 0.000 0.551 168 L N -0.276 120.869 121.223 -0.130 0.000 2.046 168 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 168 L C 2.185 178.958 176.870 -0.161 0.000 1.077 168 L CA 2.148 56.942 54.840 -0.077 0.000 0.747 168 L CB -1.243 40.784 42.059 -0.053 0.000 0.896 168 L HN 0.139 nan 8.230 nan 0.000 0.432 169 H N -1.137 117.777 119.070 -0.260 0.000 2.387 169 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 169 H C 2.304 177.530 175.328 -0.170 0.000 1.099 169 H CA 1.158 57.075 56.048 -0.218 0.000 1.315 169 H CB 0.135 29.887 29.762 -0.016 0.000 1.380 169 H HN 0.338 nan 8.280 nan 0.000 0.513 170 R N 0.462 120.864 120.500 -0.162 0.000 2.073 170 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 170 R C 1.545 177.805 176.300 -0.068 0.000 1.120 170 R CA 1.302 57.274 56.100 -0.213 0.000 0.967 170 R CB -0.145 29.848 30.300 -0.511 0.000 0.862 170 R HN 0.252 nan 8.270 nan 0.000 0.436 171 Y N 0.856 121.157 120.300 0.003 0.000 2.293 171 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 171 Y C 2.020 177.710 175.900 -0.350 0.000 1.137 171 Y CA 0.714 58.779 58.100 -0.060 0.000 1.202 171 Y CB -0.442 37.991 38.460 -0.046 0.000 0.990 171 Y HN 0.059 nan 8.280 nan 0.000 0.537 172 L N -0.397 120.704 121.223 -0.203 0.000 2.217 172 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 172 L C 2.179 178.969 176.870 -0.134 0.000 1.107 172 L CA 1.183 55.821 54.840 -0.336 0.000 0.783 172 L CB -0.357 41.308 42.059 -0.657 0.000 0.919 172 L HN 0.153 nan 8.230 nan 0.000 0.442 173 K N -0.154 120.238 120.400 -0.013 0.000 2.062 173 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 173 K C 1.767 178.363 176.600 -0.006 0.000 1.051 173 K CA 1.118 57.423 56.287 0.030 0.000 0.941 173 K CB -0.121 32.407 32.500 0.047 0.000 0.719 173 K HN 0.259 nan 8.250 nan 0.000 0.440 174 N N 0.202 118.907 118.700 0.008 0.000 2.396 174 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 174 N C 1.017 176.525 175.510 -0.004 0.000 1.028 174 N CA 1.008 54.108 53.050 0.083 0.000 0.893 174 N CB 0.159 38.813 38.487 0.277 0.000 0.967 174 N HN 0.216 nan 8.380 nan 0.000 0.440 175 G N -0.014 108.595 108.800 -0.318 0.000 4.912 175 G HA2 0.054 4.014 3.960 -0.000 0.000 0.307 175 G HA3 0.054 4.014 3.960 -0.000 0.000 0.307 175 G C 0.552 175.234 174.900 -0.363 0.000 1.381 175 G CA -0.388 44.382 45.100 -0.550 0.000 1.057 175 G HN 0.052 nan 8.290 nan 0.000 0.593 176 N N 0.934 119.536 118.700 -0.163 0.000 2.416 176 N HA -0.009 4.731 4.740 -0.000 0.000 0.177 176 N C 2.181 177.663 175.510 -0.046 0.000 1.036 176 N CA 0.856 53.856 53.050 -0.082 0.000 0.901 176 N CB 0.456 38.931 38.487 -0.020 0.000 0.976 176 N HN 0.379 nan 8.380 nan 0.000 0.444 177 A N -0.803 121.993 122.820 -0.040 0.000 2.178 177 A HA 0.085 4.404 4.320 -0.000 0.000 0.211 177 A C 1.568 179.149 177.584 -0.005 0.000 1.157 177 A CA 0.872 52.905 52.037 -0.007 0.000 0.780 177 A CB 0.040 19.049 19.000 0.015 0.000 0.828 177 A HN 0.249 nan 8.150 nan 0.000 0.476 178 T N -1.233 113.299 114.554 -0.037 0.000 3.003 178 T HA 0.342 4.692 4.350 -0.000 0.000 0.261 178 T C 0.725 175.407 174.700 -0.030 0.000 1.003 178 T CA 0.073 62.167 62.100 -0.010 0.000 0.917 178 T CB 0.091 68.998 68.868 0.066 0.000 1.084 178 T HN 0.231 nan 8.240 nan 0.000 0.522 179 L N 0.702 121.881 121.223 -0.073 0.000 3.168 179 L HA 0.435 4.775 4.340 -0.000 0.000 0.277 179 L C -0.080 176.818 176.870 0.046 0.000 1.245 179 L CA -0.020 54.802 54.840 -0.029 0.000 1.035 179 L CB 0.586 42.562 42.059 -0.138 0.000 1.399 179 L HN 0.086 nan 8.230 nan 0.000 0.580 180 L N 1.544 122.797 121.223 0.050 0.000 3.108 180 L HA 0.306 4.646 4.340 -0.000 0.000 0.251 180 L C 0.325 177.249 176.870 0.090 0.000 1.315 180 L CA 0.276 55.166 54.840 0.084 0.000 1.048 180 L CB -0.130 41.969 42.059 0.067 0.000 1.432 180 L HN 0.196 nan 8.230 nan 0.000 0.543 181 R N -0.693 119.877 120.500 0.118 0.000 2.686 181 R HA 0.802 5.142 4.340 -0.000 0.000 0.283 181 R C -1.204 175.234 176.300 0.230 0.000 0.978 181 R CA -0.408 55.775 56.100 0.139 0.000 0.897 181 R CB 2.031 32.391 30.300 0.100 0.000 1.192 181 R HN 0.097 nan 8.270 nan 0.000 0.457 182 T N -0.258 114.430 114.554 0.223 0.000 3.011 182 T HA 0.294 4.644 4.350 -0.000 0.000 0.303 182 T C -1.163 173.697 174.700 0.267 0.000 0.997 182 T CA -0.931 61.353 62.100 0.307 0.000 1.007 182 T CB 1.563 70.566 68.868 0.225 0.000 1.017 182 T HN 0.546 nan 8.240 nan 0.000 0.443 183 D N 3.095 123.687 120.400 0.320 0.000 2.249 183 D HA 0.362 5.002 4.640 -0.000 0.000 0.246 183 D C 0.171 176.558 176.300 0.145 0.000 1.114 183 D CA -0.152 53.972 54.000 0.207 0.000 0.854 183 D CB 1.902 42.815 40.800 0.187 0.000 1.132 183 D HN 0.531 nan 8.370 nan 0.000 0.461 184 S N 2.476 118.219 115.700 0.073 0.000 2.576 184 S HA 0.240 4.710 4.470 -0.000 0.000 0.276 184 S C -2.112 172.470 174.600 -0.030 0.000 1.339 184 S CA -0.934 57.252 58.200 -0.023 0.000 1.039 184 S CB 0.760 63.969 63.200 0.016 0.000 0.902 184 S HN 0.357 nan 8.310 nan 0.000 0.516 185 P HA 0.226 nan 4.420 nan 0.000 0.275 185 P C -1.215 176.122 177.300 0.062 0.000 1.227 185 P CA -0.436 62.696 63.100 0.054 0.000 0.781 185 P CB 0.465 32.126 31.700 -0.065 0.000 0.906 186 K N 1.647 122.120 120.400 0.123 0.000 2.213 186 K HA 0.693 5.013 4.320 -0.000 0.000 0.270 186 K C -0.310 176.390 176.600 0.166 0.000 1.002 186 K CA -0.697 55.657 56.287 0.111 0.000 0.868 186 K CB 1.890 34.449 32.500 0.098 0.000 1.093 186 K HN 0.473 nan 8.250 nan 0.000 0.454 187 A N 3.429 126.328 122.820 0.133 0.000 2.374 187 A HA 0.624 4.944 4.320 -0.000 0.000 0.317 187 A C -0.959 176.735 177.584 0.185 0.000 1.094 187 A CA -0.687 51.430 52.037 0.133 0.000 0.765 187 A CB 0.915 19.938 19.000 0.038 0.000 1.268 187 A HN 0.959 nan 8.150 nan 0.000 0.438 188 H N -1.010 118.136 119.070 0.126 0.000 3.037 188 H HA 0.672 5.227 4.556 -0.000 0.000 0.355 188 H C -2.224 173.224 175.328 0.199 0.000 1.263 188 H CA -0.929 55.177 56.048 0.096 0.000 1.129 188 H CB 1.015 30.793 29.762 0.026 0.000 1.861 188 H HN 0.444 nan 8.280 nan 0.000 0.546 189 V N 2.357 122.396 119.914 0.209 0.000 2.409 189 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 189 V C 0.676 176.931 176.094 0.269 0.000 1.020 189 V CA -0.442 62.013 62.300 0.257 0.000 0.848 189 V CB 1.219 33.240 31.823 0.331 0.000 0.990 189 V HN 0.989 nan 8.190 nan 0.000 0.430 190 T N 0.845 115.585 114.554 0.311 0.000 2.899 190 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 190 T C -0.396 174.385 174.700 0.135 0.000 1.004 190 T CA -0.424 61.787 62.100 0.185 0.000 1.043 190 T CB 1.107 70.061 68.868 0.143 0.000 1.013 190 T HN 0.716 nan 8.240 nan 0.000 0.518 191 H N 0.523 119.557 119.070 -0.059 0.000 2.638 191 H HA 0.394 4.950 4.556 -0.000 0.000 0.303 191 H C -0.946 174.265 175.328 -0.194 0.000 1.034 191 H CA -0.552 55.501 56.048 0.007 0.000 1.225 191 H CB 0.056 29.941 29.762 0.204 0.000 1.394 191 H HN 0.772 nan 8.280 nan 0.000 0.477 192 H N 5.943 124.914 119.070 -0.165 0.000 2.504 192 H HA 0.245 4.801 4.556 -0.000 0.000 0.322 192 H C -2.003 173.179 175.328 -0.243 0.000 1.055 192 H CA -1.898 54.075 56.048 -0.126 0.000 1.231 192 H CB 1.006 30.706 29.762 -0.102 0.000 1.417 192 H HN 0.618 nan 8.280 nan 0.000 0.472 193 P HA -0.161 nan 4.420 nan 0.000 0.275 193 P C -0.197 177.076 177.300 -0.045 0.000 1.255 193 P CA -0.015 63.083 63.100 -0.003 0.000 0.843 193 P CB 0.590 32.323 31.700 0.055 0.000 0.948 194 R N -0.730 119.763 120.500 -0.011 0.000 2.890 194 R HA 0.094 4.434 4.340 -0.000 0.000 0.271 194 R C 0.258 176.542 176.300 -0.026 0.000 0.983 194 R CA 0.658 56.745 56.100 -0.021 0.000 1.145 194 R CB -1.501 28.799 30.300 -0.001 0.000 1.050 194 R HN 0.193 nan 8.270 nan 0.000 0.465 195 S N -0.144 115.538 115.700 -0.030 0.000 2.661 195 S HA 0.206 4.676 4.470 -0.000 0.000 0.245 195 S C -0.668 173.922 174.600 -0.018 0.000 1.117 195 S CA -0.500 57.685 58.200 -0.026 0.000 1.091 195 S CB -0.266 62.913 63.200 -0.036 0.000 0.887 195 S HN 0.619 nan 8.310 nan 0.000 0.491 196 K N 0.686 121.079 120.400 -0.012 0.000 3.125 196 K HA -0.223 4.097 4.320 -0.000 0.000 0.268 196 K C 0.631 177.225 176.600 -0.011 0.000 1.078 196 K CA 0.717 56.999 56.287 -0.008 0.000 0.775 196 K CB -1.465 31.032 32.500 -0.006 0.000 1.253 196 K HN 0.752 nan 8.250 nan 0.000 0.486 197 G N -0.596 108.194 108.800 -0.016 0.000 3.511 197 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 197 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 197 G C -0.588 174.294 174.900 -0.030 0.000 1.001 197 G CA -0.127 44.962 45.100 -0.018 0.000 0.877 197 G HN 0.267 nan 8.290 nan 0.000 0.450 198 E N 1.116 121.290 120.200 -0.043 0.000 2.191 198 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 198 E C -0.075 176.470 176.600 -0.091 0.000 0.881 198 E CA -0.742 55.616 56.400 -0.070 0.000 0.757 198 E CB 3.004 32.660 29.700 -0.073 0.000 1.147 198 E HN 0.509 nan 8.360 nan 0.000 0.414 199 V N 0.555 120.394 119.914 -0.126 0.000 2.904 199 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 199 V C 0.072 176.036 176.094 -0.216 0.000 1.067 199 V CA -0.398 61.788 62.300 -0.190 0.000 1.044 199 V CB 1.482 33.120 31.823 -0.308 0.000 1.050 199 V HN 0.546 nan 8.190 nan 0.000 0.475 200 T N 5.464 119.900 114.554 -0.196 0.000 2.767 200 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 200 T C -0.213 174.387 174.700 -0.167 0.000 0.963 200 T CA -0.209 61.786 62.100 -0.175 0.000 1.019 200 T CB 0.708 69.504 68.868 -0.119 0.000 0.923 200 T HN 0.611 nan 8.240 nan 0.000 0.468 201 L N 3.781 124.868 121.223 -0.228 0.000 2.264 201 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 201 L C 0.433 177.312 176.870 0.015 0.000 1.044 201 L CA -0.719 54.044 54.840 -0.127 0.000 0.807 201 L CB 1.042 42.896 42.059 -0.342 0.000 1.192 201 L HN 0.478 nan 8.230 nan 0.000 0.425 202 R N 3.107 123.719 120.500 0.187 0.000 2.388 202 R HA 0.364 4.704 4.340 -0.000 0.000 0.314 202 R C -1.221 175.211 176.300 0.219 0.000 0.959 202 R CA -0.364 55.818 56.100 0.137 0.000 0.851 202 R CB 1.330 31.540 30.300 -0.150 0.000 1.168 202 R HN 0.670 nan 8.270 nan 0.000 0.472 203 c N 6.746 125.543 118.600 0.328 0.000 2.303 203 c HA 0.479 5.049 4.570 -0.000 0.000 0.341 203 c C -0.724 173.373 174.090 0.011 0.000 1.244 203 c CA -0.564 55.846 56.329 0.136 0.000 1.765 203 c CB -0.854 41.586 42.510 -0.116 0.000 2.379 203 c HN 0.879 nan 8.230 nan 0.000 0.530 204 W N 4.185 125.440 121.300 -0.075 0.000 2.438 204 W HA 0.581 5.240 4.660 -0.000 0.000 0.324 204 W C 0.086 176.600 176.519 -0.009 0.000 1.119 204 W CA -0.416 56.903 57.345 -0.044 0.000 1.221 204 W CB 1.104 30.356 29.460 -0.348 0.000 1.253 204 W HN 0.845 nan 8.180 nan 0.000 0.555 205 A N 4.438 127.491 122.820 0.389 0.000 2.319 205 A HA 0.847 5.167 4.320 -0.000 0.000 0.310 205 A C -1.311 176.613 177.584 0.567 0.000 1.152 205 A CA -0.597 51.664 52.037 0.374 0.000 0.783 205 A CB 0.528 19.663 19.000 0.225 0.000 1.184 205 A HN 0.685 nan 8.150 nan 0.000 0.474 206 L N 1.278 122.766 121.223 0.442 0.000 2.333 206 L HA 0.734 5.074 4.340 -0.000 0.000 0.263 206 L C 1.214 178.211 176.870 0.212 0.000 1.014 206 L CA -0.310 54.714 54.840 0.306 0.000 0.820 206 L CB 2.024 44.221 42.059 0.232 0.000 1.352 206 L HN 1.220 nan 8.230 nan 0.000 0.421 207 G N 1.452 110.268 108.800 0.026 0.000 2.179 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 207 G C -0.237 174.698 174.900 0.058 0.000 1.010 207 G CA 0.601 45.701 45.100 0.001 0.000 0.736 207 G HN 0.552 nan 8.290 nan 0.000 0.513 208 F N -1.391 118.621 119.950 0.103 0.000 2.399 208 F HA 0.849 5.376 4.527 -0.000 0.000 0.328 208 F C -0.188 175.807 175.800 0.325 0.000 1.084 208 F CA -2.416 55.621 58.000 0.061 0.000 1.053 208 F CB 1.157 40.053 39.000 -0.173 0.000 1.209 208 F HN 0.159 nan 8.300 nan 0.000 0.502 209 Y N 2.645 123.204 120.300 0.433 0.000 2.436 209 Y HA 0.505 5.055 4.550 -0.000 0.000 0.327 209 Y C -3.011 173.183 175.900 0.491 0.000 1.138 209 Y CA -2.504 55.875 58.100 0.465 0.000 1.042 209 Y CB 2.263 40.882 38.460 0.265 0.000 1.302 209 Y HN 0.449 nan 8.280 nan 0.000 0.439 210 P HA 0.306 nan 4.420 nan 0.000 0.289 210 P C -0.052 177.288 177.300 0.067 0.000 1.299 210 P CA 0.407 63.111 63.100 -0.660 0.000 0.766 210 P CB 0.759 32.043 31.700 -0.694 0.000 1.226 211 A N -1.064 121.615 122.820 -0.235 0.000 2.019 211 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 211 A C 0.269 177.870 177.584 0.029 0.000 1.164 211 A CA 1.333 53.182 52.037 -0.314 0.000 0.644 211 A CB -1.612 16.752 19.000 -1.060 0.000 0.805 211 A HN 0.542 nan 8.150 nan 0.000 0.449 212 D N -0.702 119.631 120.400 -0.112 0.000 2.417 212 D HA 0.516 5.155 4.640 -0.000 0.000 0.250 212 D C -0.408 175.797 176.300 -0.158 0.000 1.166 212 D CA 0.708 54.623 54.000 -0.141 0.000 0.881 212 D CB 1.020 41.709 40.800 -0.185 0.000 1.164 212 D HN 0.362 nan 8.370 nan 0.000 0.467 213 I N 0.840 121.325 120.570 -0.142 0.000 2.908 213 I HA 0.319 4.489 4.170 -0.000 0.000 0.300 213 I C -1.367 174.682 176.117 -0.112 0.000 1.385 213 I CA -0.378 60.819 61.300 -0.172 0.000 1.004 213 I CB 2.208 39.917 38.000 -0.484 0.000 1.309 213 I HN 0.205 nan 8.210 nan 0.000 0.449 214 T N 6.344 120.870 114.554 -0.047 0.000 2.879 214 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 214 T C -1.114 173.614 174.700 0.046 0.000 0.993 214 T CA -0.373 61.717 62.100 -0.018 0.000 0.975 214 T CB 1.455 70.292 68.868 -0.052 0.000 0.981 214 T HN 0.185 nan 8.240 nan 0.000 0.439 215 L N 3.993 125.211 121.223 -0.007 0.000 2.305 215 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 215 L C 0.448 177.311 176.870 -0.012 0.000 1.013 215 L CA -0.233 54.591 54.840 -0.028 0.000 0.819 215 L CB 1.505 43.524 42.059 -0.066 0.000 1.227 215 L HN 0.860 nan 8.230 nan 0.000 0.417 216 T N -1.084 113.465 114.554 -0.007 0.000 2.879 216 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 216 T C -0.886 173.813 174.700 -0.003 0.000 0.993 216 T CA -0.671 61.454 62.100 0.043 0.000 0.975 216 T CB 0.481 69.409 68.868 0.100 0.000 0.981 216 T HN 0.327 nan 8.240 nan 0.000 0.439 217 W N 2.010 123.376 121.300 0.110 0.000 2.316 217 W HA 0.533 5.193 4.660 -0.000 0.000 0.321 217 W C 0.619 177.215 176.519 0.128 0.000 1.203 217 W CA -0.456 56.969 57.345 0.134 0.000 1.214 217 W CB 1.272 30.820 29.460 0.146 0.000 1.169 217 W HN 0.634 nan 8.180 nan 0.000 0.561 218 Q N 2.076 122.169 119.800 0.489 0.000 2.387 218 Q HA 0.541 4.881 4.340 -0.000 0.000 0.273 218 Q C -1.582 174.539 176.000 0.201 0.000 1.089 218 Q CA -1.378 54.589 55.803 0.273 0.000 0.824 218 Q CB 2.508 31.346 28.738 0.166 0.000 1.367 218 Q HN 0.304 nan 8.270 nan 0.000 0.443 219 L N 2.461 123.681 121.223 -0.005 0.000 2.342 219 L HA 0.365 4.705 4.340 -0.000 0.000 0.276 219 L C -0.859 175.912 176.870 -0.166 0.000 0.997 219 L CA 0.238 54.893 54.840 -0.308 0.000 0.838 219 L CB 0.652 42.438 42.059 -0.455 0.000 1.224 219 L HN 0.745 nan 8.230 nan 0.000 0.416 220 N N 4.820 123.438 118.700 -0.136 0.000 2.700 220 N HA -0.221 4.519 4.740 -0.000 0.000 0.265 220 N C 0.937 176.430 175.510 -0.029 0.000 0.975 220 N CA 0.941 53.953 53.050 -0.064 0.000 0.800 220 N CB -0.587 37.853 38.487 -0.078 0.000 0.908 220 N HN 1.194 nan 8.380 nan 0.000 0.551 221 G N -0.702 108.098 108.800 0.000 0.000 3.047 221 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.203 221 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.203 221 G C -0.327 174.590 174.900 0.028 0.000 1.444 221 G CA -0.246 44.863 45.100 0.016 0.000 1.020 221 G HN 0.338 nan 8.290 nan 0.000 0.563 222 E N 2.448 122.659 120.200 0.018 0.000 2.313 222 E HA 0.393 4.743 4.350 -0.000 0.000 0.276 222 E C -0.100 176.537 176.600 0.060 0.000 1.031 222 E CA -0.153 56.266 56.400 0.031 0.000 0.857 222 E CB 1.006 30.717 29.700 0.017 0.000 1.040 222 E HN 0.654 nan 8.360 nan 0.000 0.408 223 E N 2.308 122.552 120.200 0.072 0.000 2.316 223 E HA 0.139 4.489 4.350 -0.000 0.000 0.275 223 E C -0.231 176.435 176.600 0.111 0.000 1.029 223 E CA -0.120 56.345 56.400 0.109 0.000 0.871 223 E CB 0.712 30.464 29.700 0.086 0.000 1.022 223 E HN 0.243 nan 8.360 nan 0.000 0.418 224 L N 4.030 125.352 121.223 0.165 0.000 2.358 224 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 224 L C 0.805 177.753 176.870 0.130 0.000 1.136 224 L CA -0.058 54.869 54.840 0.145 0.000 0.970 224 L CB 0.040 42.206 42.059 0.179 0.000 1.314 224 L HN 0.732 nan 8.230 nan 0.000 0.427 225 T N -0.760 113.845 114.554 0.086 0.000 2.851 225 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 225 T C 1.640 176.371 174.700 0.053 0.000 1.043 225 T CA 0.780 62.919 62.100 0.064 0.000 1.140 225 T CB 0.121 69.011 68.868 0.036 0.000 0.872 225 T HN 0.452 nan 8.240 nan 0.000 0.446 226 Q N 0.782 120.609 119.800 0.045 0.000 2.297 226 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 226 Q C 0.632 176.652 176.000 0.033 0.000 0.931 226 Q CA 0.582 56.403 55.803 0.031 0.000 0.885 226 Q CB 0.013 28.764 28.738 0.023 0.000 0.991 226 Q HN 0.395 nan 8.270 nan 0.000 0.498 227 D N 0.873 121.298 120.400 0.042 0.000 2.524 227 D HA 0.316 4.956 4.640 -0.000 0.000 0.222 227 D C -0.869 175.457 176.300 0.042 0.000 1.142 227 D CA 0.050 54.071 54.000 0.033 0.000 0.973 227 D CB -0.190 40.628 40.800 0.030 0.000 1.025 227 D HN 0.020 nan 8.370 nan 0.000 0.519 228 M N 1.627 121.256 119.600 0.048 0.000 2.389 228 M HA 0.185 4.665 4.480 -0.000 0.000 0.291 228 M C -1.917 174.428 176.300 0.075 0.000 1.128 228 M CA -0.513 54.835 55.300 0.081 0.000 0.942 228 M CB 2.087 34.771 32.600 0.140 0.000 1.783 228 M HN -0.108 nan 8.290 nan 0.000 0.501 229 E N 4.001 124.267 120.200 0.109 0.000 2.191 229 E HA 0.722 5.071 4.350 -0.000 0.000 0.278 229 E C -1.629 174.994 176.600 0.038 0.000 0.972 229 E CA -0.709 55.748 56.400 0.095 0.000 0.804 229 E CB 2.036 31.850 29.700 0.189 0.000 1.110 229 E HN 0.527 nan 8.360 nan 0.000 0.394 230 L N 0.004 121.100 121.223 -0.211 0.000 2.556 230 L HA 0.496 4.836 4.340 -0.000 0.000 0.257 230 L C -0.645 175.840 176.870 -0.641 0.000 0.955 230 L CA -1.240 53.302 54.840 -0.497 0.000 0.850 230 L CB 0.412 42.333 42.059 -0.230 0.000 1.398 230 L HN 0.219 nan 8.230 nan 0.000 0.412 231 V N -1.850 117.486 119.914 -0.964 0.000 2.837 231 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 231 V C 0.335 176.217 176.094 -0.352 0.000 1.059 231 V CA -0.521 61.393 62.300 -0.644 0.000 1.004 231 V CB 1.524 32.903 31.823 -0.740 0.000 1.045 231 V HN 1.039 nan 8.190 nan 0.000 0.465 232 E N 1.567 121.645 120.200 -0.202 0.000 2.384 232 E HA 0.118 4.468 4.350 -0.000 0.000 0.266 232 E C -0.125 176.441 176.600 -0.057 0.000 1.012 232 E CA -0.197 56.139 56.400 -0.107 0.000 0.901 232 E CB 0.767 30.429 29.700 -0.063 0.000 0.967 232 E HN 0.903 nan 8.360 nan 0.000 0.435 233 T N 4.826 119.376 114.554 -0.006 0.000 2.933 233 T HA 0.027 4.377 4.350 -0.000 0.000 0.306 233 T C -0.046 174.730 174.700 0.126 0.000 1.045 233 T CA 0.428 62.585 62.100 0.095 0.000 1.143 233 T CB 0.074 69.002 68.868 0.100 0.000 1.003 233 T HN 0.411 nan 8.240 nan 0.000 0.540 234 R N 3.000 123.636 120.500 0.227 0.000 2.725 234 R HA 0.598 4.938 4.340 -0.000 0.000 0.277 234 R C -3.190 173.323 176.300 0.355 0.000 0.987 234 R CA -2.401 53.848 56.100 0.249 0.000 0.901 234 R CB 1.032 31.426 30.300 0.157 0.000 1.207 234 R HN 0.262 nan 8.270 nan 0.000 0.463 235 P HA 0.054 nan 4.420 nan 0.000 0.275 235 P C -0.151 177.087 177.300 -0.104 0.000 1.227 235 P CA -0.236 62.801 63.100 -0.104 0.000 0.781 235 P CB 1.614 33.263 31.700 -0.084 0.000 0.906 236 A N 3.064 125.753 122.820 -0.220 0.000 1.929 236 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 236 A C 1.708 179.228 177.584 -0.106 0.000 1.176 236 A CA 1.835 53.799 52.037 -0.123 0.000 0.628 236 A CB -1.329 17.583 19.000 -0.148 0.000 0.816 236 A HN 0.699 nan 8.150 nan 0.000 0.444 237 G N -0.316 108.389 108.800 -0.159 0.000 2.253 237 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.209 237 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.209 237 G C 0.404 175.231 174.900 -0.122 0.000 0.997 237 G CA 0.814 45.846 45.100 -0.112 0.000 0.640 237 G HN 0.799 nan 8.290 nan 0.000 0.496 238 D N 0.340 120.652 120.400 -0.147 0.000 2.342 238 D HA 0.439 5.079 4.640 -0.000 0.000 0.221 238 D C 1.743 177.940 176.300 -0.172 0.000 1.101 238 D CA 0.638 54.559 54.000 -0.131 0.000 0.837 238 D CB -0.273 40.463 40.800 -0.107 0.000 0.938 238 D HN 1.602 nan 8.370 nan 0.000 0.508 239 G N -0.254 108.401 108.800 -0.242 0.000 2.194 239 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 239 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 239 G C 0.523 175.198 174.900 -0.376 0.000 0.987 239 G CA 0.442 45.369 45.100 -0.289 0.000 0.635 239 G HN 0.821 nan 8.290 nan 0.000 0.520 240 T N -1.636 112.682 114.554 -0.394 0.000 2.922 240 T HA 0.821 5.171 4.350 -0.000 0.000 0.281 240 T C -0.281 173.955 174.700 -0.774 0.000 1.005 240 T CA -0.833 61.045 62.100 -0.370 0.000 0.982 240 T CB 2.214 70.976 68.868 -0.177 0.000 1.158 240 T HN 0.418 nan 8.240 nan 0.000 0.566 241 F N -0.174 119.496 119.950 -0.466 0.000 2.593 241 F HA 0.594 5.121 4.527 -0.000 0.000 0.320 241 F C 0.243 175.453 175.800 -0.984 0.000 1.060 241 F CA -0.940 56.663 58.000 -0.662 0.000 0.940 241 F CB 2.452 41.100 39.000 -0.587 0.000 1.268 241 F HN 0.557 nan 8.300 nan 0.000 0.475 242 Q N 1.644 121.359 119.800 -0.142 0.000 2.375 242 Q HA 0.606 4.946 4.340 -0.000 0.000 0.271 242 Q C -1.236 175.002 176.000 0.397 0.000 1.074 242 Q CA -1.168 54.743 55.803 0.180 0.000 0.808 242 Q CB 3.559 32.455 28.738 0.262 0.000 1.327 242 Q HN 0.489 nan 8.270 nan 0.000 0.441 243 K N 1.989 122.704 120.400 0.524 0.000 2.532 243 K HA 0.540 4.860 4.320 -0.000 0.000 0.265 243 K C -1.898 174.835 176.600 0.222 0.000 0.948 243 K CA -0.655 55.796 56.287 0.274 0.000 0.842 243 K CB 2.130 34.777 32.500 0.246 0.000 1.392 243 K HN 0.774 nan 8.250 nan 0.000 0.436 244 W N 0.634 121.877 121.300 -0.094 0.000 3.083 244 W HA 0.799 5.459 4.660 -0.000 0.000 0.333 244 W C -2.062 174.347 176.519 -0.183 0.000 1.217 244 W CA -1.019 56.151 57.345 -0.292 0.000 1.170 244 W CB 1.310 30.228 29.460 -0.903 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.557 245 A N 2.228 125.276 122.820 0.380 0.000 2.455 245 A HA 0.725 5.045 4.320 -0.000 0.000 0.300 245 A C -0.871 177.115 177.584 0.670 0.000 1.040 245 A CA -0.353 51.928 52.037 0.405 0.000 0.697 245 A CB 1.677 20.801 19.000 0.207 0.000 1.265 245 A HN 1.038 nan 8.150 nan 0.000 0.407 246 S N 0.529 116.593 115.700 0.607 0.000 2.599 246 S HA 0.902 5.372 4.470 -0.000 0.000 0.287 246 S C -0.500 174.137 174.600 0.063 0.000 1.105 246 S CA -0.047 58.362 58.200 0.349 0.000 0.899 246 S CB 1.457 64.751 63.200 0.157 0.000 1.100 246 S HN 2.128 nan 8.310 nan 0.000 0.482 247 V N -0.996 118.754 119.914 -0.273 0.000 3.159 247 V HA 0.889 5.009 4.120 -0.000 0.000 0.308 247 V C -0.494 175.390 176.094 -0.350 0.000 1.190 247 V CA -1.012 61.080 62.300 -0.346 0.000 1.037 247 V CB 1.165 32.646 31.823 -0.570 0.000 1.060 247 V HN 1.140 nan 8.190 nan 0.000 0.437 248 V N 0.129 119.880 119.914 -0.272 0.000 2.439 248 V HA 0.898 5.018 4.120 -0.000 0.000 0.282 248 V C -0.172 175.726 176.094 -0.326 0.000 1.039 248 V CA -0.534 61.617 62.300 -0.247 0.000 0.913 248 V CB 0.968 32.706 31.823 -0.143 0.000 0.983 248 V HN 0.817 nan 8.190 nan 0.000 0.460 249 V N 5.206 124.912 119.914 -0.346 0.000 2.808 249 V HA 0.470 4.590 4.120 -0.000 0.000 0.308 249 V C -2.525 173.443 176.094 -0.209 0.000 1.099 249 V CA -1.615 60.440 62.300 -0.409 0.000 0.920 249 V CB 2.985 34.347 31.823 -0.769 0.000 1.014 249 V HN 0.823 nan 8.190 nan 0.000 0.425 250 P HA 0.114 nan 4.420 nan 0.000 0.267 250 P C -0.111 177.165 177.300 -0.040 0.000 1.209 250 P CA 0.036 63.106 63.100 -0.050 0.000 0.763 250 P CB 0.812 32.510 31.700 -0.004 0.000 0.816 251 L N 3.077 124.280 121.223 -0.033 0.000 2.506 251 L HA 0.143 4.483 4.340 -0.000 0.000 0.281 251 L C 1.666 178.525 176.870 -0.019 0.000 1.228 251 L CA 1.790 56.621 54.840 -0.016 0.000 0.850 251 L CB -0.396 41.662 42.059 -0.002 0.000 1.110 251 L HN 0.835 nan 8.230 nan 0.000 0.496 252 G N 2.722 111.501 108.800 -0.035 0.000 4.526 252 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 252 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 252 G C 0.360 175.241 174.900 -0.031 0.000 1.428 252 G CA 0.006 45.075 45.100 -0.052 0.000 0.928 252 G HN 0.526 nan 8.290 nan 0.000 0.639 253 K N 2.980 123.383 120.400 0.005 0.000 2.155 253 K HA 0.267 4.587 4.320 -0.000 0.000 0.240 253 K C 1.279 177.946 176.600 0.112 0.000 1.193 253 K CA 0.985 57.302 56.287 0.051 0.000 1.104 253 K CB 0.333 32.868 32.500 0.058 0.000 1.558 253 K HN 0.926 nan 8.250 nan 0.000 0.313 254 E N -0.572 119.688 120.200 0.101 0.000 2.444 254 E HA -0.074 4.276 4.350 -0.000 0.000 0.209 254 E C 1.266 178.015 176.600 0.248 0.000 0.806 254 E CA -0.147 56.346 56.400 0.156 0.000 1.240 254 E CB -0.130 29.587 29.700 0.028 0.000 1.238 254 E HN 0.086 nan 8.360 nan 0.000 0.591 255 Q N 2.203 122.092 119.800 0.147 0.000 2.368 255 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 255 Q C 1.032 177.140 176.000 0.180 0.000 0.982 255 Q CA 1.775 57.677 55.803 0.164 0.000 0.884 255 Q CB -0.265 28.525 28.738 0.088 0.000 0.933 255 Q HN 0.436 nan 8.270 nan 0.000 0.460 256 N N -1.263 117.533 118.700 0.160 0.000 2.362 256 N HA -0.040 4.700 4.740 -0.000 0.000 0.204 256 N C -1.133 174.367 175.510 -0.017 0.000 1.166 256 N CA 0.101 53.186 53.050 0.059 0.000 0.831 256 N CB -0.118 38.356 38.487 -0.023 0.000 1.008 256 N HN 0.104 nan 8.380 nan 0.000 0.472 257 Y N 0.497 120.883 120.300 0.143 0.000 2.335 257 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 257 Y C 0.487 176.639 175.900 0.420 0.000 0.977 257 Y CA -0.923 57.310 58.100 0.222 0.000 1.114 257 Y CB 1.737 40.240 38.460 0.072 0.000 1.182 257 Y HN 0.018 nan 8.280 nan 0.000 0.463 258 T N 0.084 114.980 114.554 0.570 0.000 2.841 258 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 258 T C -0.874 173.928 174.700 0.169 0.000 1.000 258 T CA -0.793 61.535 62.100 0.380 0.000 0.977 258 T CB 1.065 70.038 68.868 0.176 0.000 0.979 258 T HN 0.753 nan 8.240 nan 0.000 0.446 259 c N 4.386 122.808 118.600 -0.296 0.000 2.330 259 c HA 0.694 5.264 4.570 -0.000 0.000 0.344 259 c C 0.126 174.006 174.090 -0.349 0.000 1.273 259 c CA -0.606 55.253 56.329 -0.784 0.000 1.879 259 c CB -0.503 41.327 42.510 -1.132 0.000 2.376 259 c HN 0.972 nan 8.230 nan 0.000 0.534 260 R N 4.677 125.017 120.500 -0.268 0.000 2.437 260 R HA 0.619 4.959 4.340 -0.000 0.000 0.310 260 R C -1.361 174.810 176.300 -0.214 0.000 0.955 260 R CA -0.550 55.421 56.100 -0.215 0.000 0.851 260 R CB 1.914 32.167 30.300 -0.078 0.000 1.161 260 R HN 0.605 nan 8.270 nan 0.000 0.446 261 V N 4.318 124.039 119.914 -0.322 0.000 2.384 261 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 261 V C -0.967 174.933 176.094 -0.324 0.000 1.020 261 V CA -0.837 61.333 62.300 -0.216 0.000 0.850 261 V CB 0.922 32.641 31.823 -0.174 0.000 0.987 261 V HN 0.585 nan 8.190 nan 0.000 0.436 262 Y N 3.942 124.192 120.300 -0.084 0.000 2.328 262 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 262 Y C 0.184 176.065 175.900 -0.031 0.000 0.966 262 Y CA -0.342 57.725 58.100 -0.055 0.000 1.136 262 Y CB 1.135 39.554 38.460 -0.067 0.000 1.170 262 Y HN 0.680 nan 8.280 nan 0.000 0.470 263 H N 2.099 121.158 119.070 -0.019 0.000 3.079 263 H HA 0.194 4.750 4.556 -0.000 0.000 0.356 263 H C -1.009 174.304 175.328 -0.025 0.000 1.221 263 H CA -0.872 55.139 56.048 -0.061 0.000 1.185 263 H CB 2.097 31.787 29.762 -0.121 0.000 1.882 263 H HN 0.888 nan 8.280 nan 0.000 0.543 264 E N 1.226 121.263 120.200 -0.273 0.000 2.409 264 E HA 0.321 4.671 4.350 -0.000 0.000 0.257 264 E C 0.882 177.572 176.600 0.149 0.000 1.150 264 E CA 0.094 56.445 56.400 -0.081 0.000 0.942 264 E CB 0.823 30.421 29.700 -0.170 0.000 0.979 264 E HN 0.807 nan 8.360 nan 0.000 0.447 265 G N 0.863 109.722 108.800 0.099 0.000 2.480 265 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 265 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 265 G C 0.194 175.161 174.900 0.111 0.000 1.073 265 G CA 0.478 45.651 45.100 0.122 0.000 0.643 265 G HN 0.508 nan 8.290 nan 0.000 0.525 266 L N 3.662 124.969 121.223 0.139 0.000 2.584 266 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 266 L C 0.374 177.266 176.870 0.036 0.000 1.195 266 L CA -0.592 54.290 54.840 0.070 0.000 0.920 266 L CB 0.644 42.743 42.059 0.067 0.000 1.173 266 L HN 0.101 nan 8.230 nan 0.000 0.489 267 P HA -0.111 nan 4.420 nan 0.000 0.215 267 P C -0.353 176.948 177.300 0.002 0.000 1.157 267 P CA 1.230 64.338 63.100 0.012 0.000 0.868 267 P CB 0.358 32.062 31.700 0.007 0.000 0.788 268 E N -1.105 119.085 120.200 -0.016 0.000 2.393 268 E HA 0.469 4.819 4.350 -0.000 0.000 0.265 268 E C -2.712 173.837 176.600 -0.085 0.000 0.941 268 E CA -2.694 53.685 56.400 -0.035 0.000 0.801 268 E CB 0.497 30.175 29.700 -0.037 0.000 1.313 268 E HN -0.062 nan 8.360 nan 0.000 0.435 269 P HA 0.025 nan 4.420 nan 0.000 0.269 269 P C -0.859 176.277 177.300 -0.273 0.000 1.215 269 P CA 0.151 63.038 63.100 -0.356 0.000 0.780 269 P CB 0.400 31.679 31.700 -0.702 0.000 0.898 270 L N 1.822 122.875 121.223 -0.283 0.000 2.350 270 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 270 L C 0.446 177.201 176.870 -0.192 0.000 1.099 270 L CA 0.026 54.756 54.840 -0.183 0.000 0.808 270 L CB 0.660 42.636 42.059 -0.138 0.000 1.149 270 L HN 0.312 nan 8.230 nan 0.000 0.442 271 T N 3.998 118.483 114.554 -0.115 0.000 2.809 271 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 271 T C -0.410 174.267 174.700 -0.040 0.000 0.992 271 T CA -0.499 61.553 62.100 -0.080 0.000 0.957 271 T CB 1.283 70.125 68.868 -0.043 0.000 0.942 271 T HN 0.296 nan 8.240 nan 0.000 0.439 272 L N 2.796 123.997 121.223 -0.037 0.000 2.434 272 L HA 0.692 5.032 4.340 -0.000 0.000 0.260 272 L C -0.272 176.658 176.870 0.100 0.000 0.983 272 L CA -0.978 53.870 54.840 0.013 0.000 0.820 272 L CB 2.692 44.738 42.059 -0.022 0.000 1.361 272 L HN 0.540 nan 8.230 nan 0.000 0.410 273 R N 0.009 120.614 120.500 0.175 0.000 3.003 273 R HA 0.347 4.687 4.340 -0.000 0.000 0.251 273 R C -1.224 175.271 176.300 0.325 0.000 1.265 273 R CA -0.726 55.558 56.100 0.307 0.000 1.026 273 R CB 1.227 31.702 30.300 0.292 0.000 1.307 273 R HN 0.493 nan 8.270 nan 0.000 0.475 274 W N 0.000 121.417 121.300 0.195 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.435 57.345 0.150 0.000 1.226 274 W CB 0.000 29.539 29.460 0.131 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535