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 1qlf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.710 174.900 -0.316 0.000 0.946 1 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 2 P HA 0.310 nan 4.420 nan 0.000 0.272 2 P C -0.913 176.050 177.300 -0.561 0.000 1.254 2 P CA 0.121 63.032 63.100 -0.314 0.000 0.795 2 P CB 0.801 32.426 31.700 -0.125 0.000 1.022 3 H N -1.662 117.397 119.070 -0.018 0.000 2.941 3 H HA 0.636 5.184 4.556 -0.015 0.000 0.344 3 H C -0.137 175.163 175.328 -0.046 0.000 1.235 3 H CA -0.427 55.583 56.048 -0.064 0.000 1.149 3 H CB 1.962 31.621 29.762 -0.171 0.000 1.885 3 H HN 0.635 nan 8.280 nan 0.000 0.558 4 S N 0.222 115.981 115.700 0.098 0.000 2.622 4 S HA 0.448 4.909 4.470 -0.015 0.000 0.275 4 S C -1.265 173.384 174.600 0.083 0.000 1.112 4 S CA -0.971 57.274 58.200 0.075 0.000 0.837 4 S CB 1.986 65.229 63.200 0.072 0.000 1.082 4 S HN 0.614 nan 8.310 nan 0.000 0.456 5 M N 1.535 121.212 119.600 0.129 0.000 2.530 5 M HA 0.767 5.238 4.480 -0.015 0.000 0.307 5 M C -1.494 174.965 176.300 0.265 0.000 1.161 5 M CA -0.399 55.019 55.300 0.197 0.000 0.903 5 M CB 1.756 34.513 32.600 0.261 0.000 1.711 5 M HN 0.833 nan 8.290 nan 0.000 0.451 6 R N 2.492 123.170 120.500 0.298 0.000 2.643 6 R HA 0.418 4.749 4.340 -0.015 0.000 0.269 6 R C -2.260 174.254 176.300 0.356 0.000 1.037 6 R CA -0.605 55.718 56.100 0.372 0.000 0.894 6 R CB 2.029 32.487 30.300 0.264 0.000 1.238 6 R HN 0.780 nan 8.270 nan 0.000 0.459 7 Y N 1.332 121.945 120.300 0.521 0.000 2.326 7 Y HA 0.445 4.986 4.550 -0.014 0.000 0.329 7 Y C -0.557 175.736 175.900 0.655 0.000 0.973 7 Y CA -0.568 57.824 58.100 0.487 0.000 1.162 7 Y CB 1.420 40.080 38.460 0.333 0.000 1.147 7 Y HN 0.331 nan 8.280 nan 0.000 0.456 8 F N 2.918 123.048 119.950 0.300 0.000 2.332 8 F HA 0.398 4.917 4.527 -0.014 0.000 0.368 8 F C 0.089 175.970 175.800 0.135 0.000 1.110 8 F CA -1.507 56.614 58.000 0.203 0.000 1.087 8 F CB 0.897 40.025 39.000 0.213 0.000 1.235 8 F HN 0.400 nan 8.300 nan 0.000 0.470 9 E N 1.649 121.988 120.200 0.232 0.000 2.179 9 E HA 0.623 4.964 4.350 -0.015 0.000 0.275 9 E C -0.684 175.881 176.600 -0.059 0.000 0.945 9 E CA -0.705 55.707 56.400 0.020 0.000 0.792 9 E CB 1.997 31.769 29.700 0.119 0.000 1.125 9 E HN 0.347 nan 8.360 nan 0.000 0.397 10 T N 1.104 115.501 114.554 -0.262 0.000 2.886 10 T HA 0.650 4.992 4.350 -0.015 0.000 0.292 10 T C -1.142 173.424 174.700 -0.223 0.000 1.012 10 T CA -0.759 61.261 62.100 -0.135 0.000 0.982 10 T CB 1.606 70.447 68.868 -0.045 0.000 1.018 10 T HN 0.500 nan 8.240 nan 0.000 0.451 11 A N 2.176 124.989 122.820 -0.012 0.000 2.359 11 A HA 0.776 5.087 4.320 -0.015 0.000 0.303 11 A C -1.037 176.654 177.584 0.179 0.000 1.066 11 A CA -0.654 51.447 52.037 0.107 0.000 0.730 11 A CB 1.261 20.426 19.000 0.275 0.000 1.211 11 A HN 0.667 nan 8.150 nan 0.000 0.439 12 V N 3.121 123.117 119.914 0.136 0.000 2.376 12 V HA 0.436 4.547 4.120 -0.015 0.000 0.287 12 V C 0.658 176.823 176.094 0.119 0.000 1.015 12 V CA -0.290 62.082 62.300 0.121 0.000 0.834 12 V CB 1.296 33.157 31.823 0.063 0.000 1.001 12 V HN 1.113 nan 8.190 nan 0.000 0.428 13 S N 5.955 121.744 115.700 0.149 0.000 2.600 13 S HA 0.714 5.176 4.470 -0.015 0.000 0.265 13 S C -0.122 174.519 174.600 0.067 0.000 1.325 13 S CA -0.664 57.613 58.200 0.129 0.000 1.002 13 S CB 0.839 64.150 63.200 0.185 0.000 0.921 13 S HN 0.922 nan 8.310 nan 0.000 0.554 14 R N -0.693 119.839 120.500 0.053 0.000 2.561 14 R HA 0.464 4.795 4.340 -0.015 0.000 0.266 14 R C -3.426 172.887 176.300 0.022 0.000 1.091 14 R CA -1.894 54.217 56.100 0.019 0.000 0.927 14 R CB 0.615 30.924 30.300 0.015 0.000 1.240 14 R HN 0.454 nan 8.270 nan 0.000 0.449 15 P HA -0.062 nan 4.420 nan 0.000 0.264 15 P C 0.676 177.983 177.300 0.012 0.000 1.183 15 P CA 1.719 64.826 63.100 0.012 0.000 0.763 15 P CB 0.964 32.665 31.700 0.001 0.000 0.807 16 G N 2.644 111.453 108.800 0.015 0.000 4.526 16 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.217 16 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.217 16 G C -0.175 174.733 174.900 0.014 0.000 1.428 16 G CA 0.130 45.237 45.100 0.012 0.000 0.928 16 G HN 0.645 nan 8.290 nan 0.000 0.639 17 L N 2.644 123.877 121.223 0.016 0.000 2.485 17 L HA 0.544 4.875 4.340 -0.015 0.000 0.279 17 L C 1.520 178.406 176.870 0.027 0.000 1.124 17 L CA 1.211 56.063 54.840 0.019 0.000 0.888 17 L CB 0.940 43.011 42.059 0.020 0.000 1.217 17 L HN 0.560 nan 8.230 nan 0.000 0.464 18 E N 2.816 123.030 120.200 0.023 0.000 2.463 18 E HA -0.146 4.195 4.350 -0.015 0.000 0.201 18 E C 0.221 176.841 176.600 0.034 0.000 1.045 18 E CA 0.441 56.856 56.400 0.025 0.000 0.872 18 E CB 0.270 29.980 29.700 0.016 0.000 0.797 18 E HN 0.665 nan 8.360 nan 0.000 0.538 19 E N 1.239 121.463 120.200 0.040 0.000 2.129 19 E HA 0.234 4.576 4.350 -0.015 0.000 0.268 19 E C -2.552 174.090 176.600 0.069 0.000 0.900 19 E CA -2.761 53.671 56.400 0.053 0.000 0.755 19 E CB 1.224 30.952 29.700 0.047 0.000 1.117 19 E HN -0.023 nan 8.360 nan 0.000 0.410 20 P HA 0.134 nan 4.420 nan 0.000 0.274 20 P C -0.841 176.534 177.300 0.125 0.000 1.237 20 P CA -0.321 62.848 63.100 0.114 0.000 0.793 20 P CB 0.539 32.332 31.700 0.155 0.000 0.977 21 R N 1.874 122.439 120.500 0.109 0.000 2.390 21 R HA 0.308 4.639 4.340 -0.015 0.000 0.291 21 R C -1.293 175.099 176.300 0.152 0.000 1.070 21 R CA -0.291 55.872 56.100 0.105 0.000 1.014 21 R CB 0.074 30.405 30.300 0.051 0.000 1.007 21 R HN 0.491 nan 8.270 nan 0.000 0.466 22 Y N 5.307 125.624 120.300 0.028 0.000 2.350 22 Y HA 0.516 5.058 4.550 -0.014 0.000 0.338 22 Y C -1.328 174.596 175.900 0.039 0.000 0.961 22 Y CA -0.923 57.178 58.100 0.002 0.000 1.100 22 Y CB 1.143 39.625 38.460 0.036 0.000 1.179 22 Y HN 0.502 nan 8.280 nan 0.000 0.454 23 I N 5.400 125.571 120.570 -0.664 0.000 2.478 23 I HA 0.325 4.486 4.170 -0.015 0.000 0.287 23 I C -0.794 174.927 176.117 -0.660 0.000 1.042 23 I CA -0.650 60.350 61.300 -0.500 0.000 1.067 23 I CB 2.008 39.874 38.000 -0.224 0.000 1.233 23 I HN 0.565 nan 8.210 nan 0.000 0.431 24 S N 5.356 120.763 115.700 -0.488 0.000 2.503 24 S HA 0.834 5.295 4.470 -0.015 0.000 0.301 24 S C -0.984 173.629 174.600 0.023 0.000 1.087 24 S CA -0.427 57.664 58.200 -0.180 0.000 1.042 24 S CB 1.543 64.755 63.200 0.020 0.000 1.043 24 S HN 0.322 nan 8.310 nan 0.000 0.489 25 V N 3.350 123.333 119.914 0.115 0.000 2.668 25 V HA 0.687 4.798 4.120 -0.015 0.000 0.304 25 V C 0.549 176.506 176.094 -0.228 0.000 1.071 25 V CA -0.663 61.588 62.300 -0.082 0.000 0.894 25 V CB 1.560 33.304 31.823 -0.131 0.000 1.008 25 V HN 0.977 nan 8.190 nan 0.000 0.425 26 G N 2.712 111.130 108.800 -0.637 0.000 2.410 26 G HA2 0.726 4.677 3.960 -0.015 0.000 0.330 26 G HA3 0.726 4.677 3.960 -0.015 0.000 0.330 26 G C -1.734 172.836 174.900 -0.551 0.000 1.142 26 G CA -0.353 44.154 45.100 -0.988 0.000 0.902 26 G HN 0.459 nan 8.290 nan 0.000 0.491 27 Y N -0.604 119.703 120.300 0.011 0.000 2.581 27 Y HA 0.613 5.154 4.550 -0.015 0.000 0.345 27 Y C -0.245 175.754 175.900 0.165 0.000 1.036 27 Y CA -1.005 57.201 58.100 0.176 0.000 1.042 27 Y CB 2.707 41.106 38.460 -0.101 0.000 1.289 27 Y HN 0.388 nan 8.280 nan 0.000 0.471 28 V N 1.835 121.916 119.914 0.278 0.000 2.577 28 V HA 0.268 4.379 4.120 -0.015 0.000 0.303 28 V C -0.917 175.270 176.094 0.155 0.000 1.042 28 V CA -1.161 61.189 62.300 0.084 0.000 0.872 28 V CB 1.624 33.403 31.823 -0.074 0.000 0.998 28 V HN 0.910 nan 8.190 nan 0.000 0.423 29 D N 4.297 124.764 120.400 0.111 0.000 2.737 29 D HA -0.200 4.431 4.640 -0.015 0.000 0.233 29 D C 0.812 177.199 176.300 0.143 0.000 1.155 29 D CA 1.353 55.429 54.000 0.126 0.000 0.667 29 D CB -0.790 40.112 40.800 0.170 0.000 1.060 29 D HN 0.860 nan 8.370 nan 0.000 0.427 30 N N -2.104 116.670 118.700 0.123 0.000 2.829 30 N HA -0.208 4.523 4.740 -0.015 0.000 0.250 30 N C -0.116 175.582 175.510 0.313 0.000 1.090 30 N CA 0.973 54.078 53.050 0.091 0.000 0.781 30 N CB -0.439 38.034 38.487 -0.023 0.000 1.124 30 N HN 0.370 nan 8.380 nan 0.000 0.559 31 K N 2.053 122.694 120.400 0.402 0.000 2.274 31 K HA 0.237 4.549 4.320 -0.015 0.000 0.262 31 K C -0.223 176.577 176.600 0.334 0.000 0.961 31 K CA -0.260 56.271 56.287 0.407 0.000 0.833 31 K CB 1.264 33.995 32.500 0.385 0.000 1.102 31 K HN 0.193 nan 8.250 nan 0.000 0.436 32 E N 3.764 124.022 120.200 0.097 0.000 2.351 32 E HA -0.037 4.304 4.350 -0.015 0.000 0.266 32 E C 0.027 176.559 176.600 -0.113 0.000 1.031 32 E CA 0.085 56.268 56.400 -0.362 0.000 0.911 32 E CB 0.212 29.657 29.700 -0.425 0.000 0.986 32 E HN 0.513 nan 8.360 nan 0.000 0.446 33 F N 3.875 123.614 119.950 -0.352 0.000 2.784 33 F HA 0.264 4.782 4.527 -0.015 0.000 0.323 33 F C -0.552 175.070 175.800 -0.298 0.000 1.085 33 F CA -0.305 57.459 58.000 -0.395 0.000 1.196 33 F CB 0.254 38.954 39.000 -0.500 0.000 1.053 33 F HN 0.138 nan 8.300 nan 0.000 0.578 34 V N -0.758 118.636 119.914 -0.867 0.000 3.178 34 V HA 0.742 4.853 4.120 -0.015 0.000 0.302 34 V C -1.101 174.872 176.094 -0.202 0.000 1.262 34 V CA -1.220 60.815 62.300 -0.442 0.000 1.030 34 V CB 1.905 33.420 31.823 -0.514 0.000 1.074 34 V HN 0.465 nan 8.190 nan 0.000 0.438 35 R N 1.653 122.207 120.500 0.090 0.000 2.604 35 R HA 0.683 5.014 4.340 -0.015 0.000 0.261 35 R C -2.695 173.546 176.300 -0.099 0.000 1.080 35 R CA -0.514 55.579 56.100 -0.012 0.000 0.917 35 R CB 2.283 32.501 30.300 -0.137 0.000 1.252 35 R HN 0.967 nan 8.270 nan 0.000 0.456 36 F N 3.350 123.025 119.950 -0.458 0.000 2.539 36 F HA 0.471 4.990 4.527 -0.015 0.000 0.318 36 F C -1.452 174.160 175.800 -0.312 0.000 1.135 36 F CA -0.643 57.039 58.000 -0.529 0.000 0.915 36 F CB 1.879 40.260 39.000 -1.031 0.000 1.176 36 F HN 0.444 nan 8.300 nan 0.000 0.440 37 D N 2.998 122.961 120.400 -0.729 0.000 2.593 37 D HA 0.166 4.798 4.640 -0.015 0.000 0.251 37 D C 0.530 176.477 176.300 -0.587 0.000 1.140 37 D CA 0.023 53.759 54.000 -0.440 0.000 0.855 37 D CB 2.264 42.881 40.800 -0.305 0.000 1.267 37 D HN 0.610 nan 8.370 nan 0.000 0.532 38 S N 2.389 117.993 115.700 -0.161 0.000 2.481 38 S HA -0.120 4.342 4.470 -0.015 0.000 0.231 38 S C 0.936 175.489 174.600 -0.079 0.000 0.996 38 S CA 0.726 58.915 58.200 -0.019 0.000 0.942 38 S CB 0.186 63.538 63.200 0.254 0.000 0.768 38 S HN 0.335 nan 8.310 nan 0.000 0.520 39 D N 2.088 122.429 120.400 -0.099 0.000 2.348 39 D HA 0.407 5.038 4.640 -0.015 0.000 0.211 39 D C 0.994 177.228 176.300 -0.110 0.000 0.998 39 D CA 0.581 54.534 54.000 -0.078 0.000 0.873 39 D CB -0.119 40.647 40.800 -0.058 0.000 0.925 39 D HN 0.610 nan 8.370 nan 0.000 0.524 40 A N 0.625 123.340 122.820 -0.175 0.000 2.492 40 A HA -0.000 4.311 4.320 -0.015 0.000 0.236 40 A C 1.528 179.033 177.584 -0.132 0.000 1.078 40 A CA -0.039 51.895 52.037 -0.172 0.000 0.773 40 A CB 0.354 19.206 19.000 -0.246 0.000 1.023 40 A HN -0.023 nan 8.150 nan 0.000 0.504 41 E N 0.663 120.799 120.200 -0.106 0.000 2.085 41 E HA -0.123 4.218 4.350 -0.015 0.000 0.194 41 E C -0.045 176.510 176.600 -0.076 0.000 0.994 41 E CA 1.740 58.093 56.400 -0.077 0.000 0.801 41 E CB 0.030 29.691 29.700 -0.066 0.000 0.743 41 E HN 0.622 nan 8.360 nan 0.000 0.453 42 N N 0.978 119.620 118.700 -0.096 0.000 2.804 42 N HA 0.230 4.961 4.740 -0.015 0.000 0.251 42 N C -2.713 172.722 175.510 -0.126 0.000 1.250 42 N CA -1.316 51.685 53.050 -0.081 0.000 0.820 42 N CB 1.521 39.972 38.487 -0.061 0.000 1.156 42 N HN -0.012 nan 8.380 nan 0.000 0.512 43 P HA -0.034 nan 4.420 nan 0.000 0.260 43 P C -0.340 176.895 177.300 -0.108 0.000 1.172 43 P CA 0.612 63.517 63.100 -0.326 0.000 0.760 43 P CB 0.405 32.015 31.700 -0.151 0.000 0.773 44 R N 1.212 121.579 120.500 -0.222 0.000 3.197 44 R HA 0.299 4.631 4.340 -0.015 0.000 0.261 44 R C -1.525 174.892 176.300 0.195 0.000 1.015 44 R CA -0.974 55.245 56.100 0.199 0.000 0.949 44 R CB -0.143 30.217 30.300 0.100 0.000 1.256 44 R HN 0.089 nan 8.270 nan 0.000 0.514 45 Y N 1.483 122.033 120.300 0.417 0.000 2.597 45 Y HA 0.147 4.689 4.550 -0.015 0.000 0.336 45 Y C 0.461 176.400 175.900 0.066 0.000 1.216 45 Y CA 0.936 59.240 58.100 0.339 0.000 1.463 45 Y CB 0.823 39.556 38.460 0.453 0.000 1.303 45 Y HN 0.395 nan 8.280 nan 0.000 0.576 46 E N 5.185 125.442 120.200 0.094 0.000 2.266 46 E HA 0.281 4.622 4.350 -0.015 0.000 0.268 46 E C -2.731 173.754 176.600 -0.191 0.000 0.879 46 E CA -2.265 53.984 56.400 -0.250 0.000 0.762 46 E CB 1.844 31.414 29.700 -0.217 0.000 1.199 46 E HN 0.289 nan 8.360 nan 0.000 0.422 47 P HA 0.159 nan 4.420 nan 0.000 0.271 47 P C 0.259 177.470 177.300 -0.148 0.000 1.226 47 P CA -0.227 62.833 63.100 -0.067 0.000 0.765 47 P CB 1.018 32.690 31.700 -0.046 0.000 0.835 48 R N 1.588 121.985 120.500 -0.171 0.000 2.365 48 R HA 0.370 4.701 4.340 -0.015 0.000 0.223 48 R C 0.536 176.716 176.300 -0.200 0.000 0.899 48 R CA -0.154 55.835 56.100 -0.185 0.000 1.059 48 R CB 0.417 30.594 30.300 -0.205 0.000 1.086 48 R HN 0.535 nan 8.270 nan 0.000 0.522 49 A N 1.276 123.908 122.820 -0.314 0.000 2.374 49 A HA 0.564 4.875 4.320 -0.015 0.000 0.317 49 A C -1.916 175.400 177.584 -0.446 0.000 1.094 49 A CA -1.410 50.364 52.037 -0.438 0.000 0.765 49 A CB 1.607 20.075 19.000 -0.886 0.000 1.268 49 A HN -0.148 nan 8.150 nan 0.000 0.438 50 P HA -0.135 nan 4.420 nan 0.000 0.218 50 P C 1.039 178.320 177.300 -0.031 0.000 1.149 50 P CA 1.316 64.365 63.100 -0.085 0.000 0.817 50 P CB -0.133 31.589 31.700 0.036 0.000 0.785 51 W N -1.668 119.681 121.300 0.081 0.000 2.961 51 W HA 0.175 4.826 4.660 -0.015 0.000 0.240 51 W C 0.766 177.360 176.519 0.125 0.000 1.305 51 W CA -0.106 57.293 57.345 0.090 0.000 1.465 51 W CB -1.287 28.218 29.460 0.074 0.000 1.135 51 W HN -0.118 nan 8.180 nan 0.000 0.688 52 M N 0.955 120.456 119.600 -0.165 0.000 2.428 52 M HA 0.063 4.535 4.480 -0.015 0.000 0.239 52 M C 1.554 177.992 176.300 0.230 0.000 1.121 52 M CA 0.425 55.726 55.300 0.001 0.000 1.019 52 M CB -0.552 31.999 32.600 -0.082 0.000 1.485 52 M HN 0.109 nan 8.290 nan 0.000 0.484 53 E N 0.820 121.111 120.200 0.152 0.000 2.204 53 E HA -0.204 4.137 4.350 -0.015 0.000 0.194 53 E C 1.708 178.435 176.600 0.211 0.000 0.989 53 E CA 0.973 57.477 56.400 0.174 0.000 0.824 53 E CB -0.014 29.739 29.700 0.087 0.000 0.756 53 E HN 0.665 nan 8.360 nan 0.000 0.477 54 Q N 0.929 120.840 119.800 0.184 0.000 2.488 54 Q HA -0.011 4.320 4.340 -0.015 0.000 0.211 54 Q C 0.043 176.137 176.000 0.156 0.000 0.967 54 Q CA 0.508 56.406 55.803 0.158 0.000 0.926 54 Q CB 0.016 28.837 28.738 0.138 0.000 0.992 54 Q HN 0.047 nan 8.270 nan 0.000 0.506 55 E N 2.017 122.316 120.200 0.166 0.000 2.290 55 E HA 0.218 4.559 4.350 -0.015 0.000 0.277 55 E C 0.176 176.946 176.600 0.284 0.000 1.035 55 E CA 0.240 56.656 56.400 0.026 0.000 0.873 55 E CB 1.079 30.463 29.700 -0.527 0.000 1.029 55 E HN 0.344 nan 8.360 nan 0.000 0.419 56 G N 3.278 112.209 108.800 0.219 0.000 2.588 56 G HA2 0.181 4.132 3.960 -0.015 0.000 0.281 56 G HA3 0.181 4.132 3.960 -0.015 0.000 0.281 56 G C -1.586 173.546 174.900 0.387 0.000 1.236 56 G CA -1.067 44.205 45.100 0.286 0.000 0.969 56 G HN 0.262 nan 8.290 nan 0.000 0.504 57 P HA -0.143 nan 4.420 nan 0.000 0.216 57 P C 1.542 178.997 177.300 0.259 0.000 1.150 57 P CA 1.546 64.842 63.100 0.325 0.000 0.843 57 P CB 0.241 32.063 31.700 0.204 0.000 0.787 58 E N -1.579 118.737 120.200 0.193 0.000 2.077 58 E HA -0.249 4.092 4.350 -0.015 0.000 0.193 58 E C 1.986 178.645 176.600 0.098 0.000 0.989 58 E CA 0.840 57.321 56.400 0.135 0.000 0.800 58 E CB -0.590 29.184 29.700 0.123 0.000 0.746 58 E HN 0.190 nan 8.360 nan 0.000 0.452 59 Y N -0.225 120.062 120.300 -0.022 0.000 2.097 59 Y HA -0.248 4.293 4.550 -0.014 0.000 0.282 59 Y C 1.599 177.337 175.900 -0.271 0.000 1.152 59 Y CA 2.271 60.245 58.100 -0.210 0.000 1.136 59 Y CB -0.573 37.654 38.460 -0.387 0.000 0.975 59 Y HN 0.138 nan 8.280 nan 0.000 0.498 60 W N 0.543 121.889 121.300 0.077 0.000 2.402 60 W HA -0.089 4.562 4.660 -0.015 0.000 0.286 60 W C 2.521 179.023 176.519 -0.029 0.000 1.221 60 W CA 1.033 58.383 57.345 0.009 0.000 1.257 60 W CB -0.316 29.236 29.460 0.154 0.000 1.120 60 W HN 0.070 nan 8.180 nan 0.000 0.551 61 E N 1.218 121.524 120.200 0.176 0.000 2.072 61 E HA -0.167 4.174 4.350 -0.015 0.000 0.191 61 E C 2.021 178.626 176.600 0.008 0.000 0.985 61 E CA 1.171 57.635 56.400 0.107 0.000 0.801 61 E CB -0.094 29.663 29.700 0.094 0.000 0.750 61 E HN 0.341 nan 8.360 nan 0.000 0.452 62 R N 0.247 120.691 120.500 -0.093 0.000 2.081 62 R HA -0.099 4.232 4.340 -0.015 0.000 0.235 62 R C 2.295 178.462 176.300 -0.223 0.000 1.131 62 R CA 1.146 57.148 56.100 -0.164 0.000 0.960 62 R CB -0.139 30.026 30.300 -0.225 0.000 0.856 62 R HN 0.122 nan 8.270 nan 0.000 0.436 63 E N 0.163 120.159 120.200 -0.341 0.000 2.047 63 E HA -0.111 4.230 4.350 -0.015 0.000 0.191 63 E C 2.076 178.707 176.600 0.052 0.000 0.987 63 E CA 1.474 57.667 56.400 -0.345 0.000 0.799 63 E CB -0.433 28.897 29.700 -0.618 0.000 0.752 63 E HN 0.239 nan 8.360 nan 0.000 0.449 64 T N 1.483 116.167 114.554 0.216 0.000 2.788 64 T HA -0.178 4.163 4.350 -0.015 0.000 0.268 64 T C 1.864 176.597 174.700 0.056 0.000 1.044 64 T CA 1.504 63.767 62.100 0.272 0.000 1.139 64 T CB -0.119 68.931 68.868 0.303 0.000 0.867 64 T HN 0.015 nan 8.240 nan 0.000 0.454 65 Q N 1.180 120.988 119.800 0.014 0.000 2.084 65 Q HA -0.001 4.330 4.340 -0.015 0.000 0.202 65 Q C 2.166 178.113 176.000 -0.087 0.000 0.978 65 Q CA 1.610 57.393 55.803 -0.033 0.000 0.844 65 Q CB -0.150 28.567 28.738 -0.036 0.000 0.898 65 Q HN 0.416 nan 8.270 nan 0.000 0.426 66 K N -0.863 119.472 120.400 -0.108 0.000 2.057 66 K HA -0.049 4.263 4.320 -0.015 0.000 0.206 66 K C 1.960 178.460 176.600 -0.167 0.000 1.050 66 K CA 0.978 57.181 56.287 -0.139 0.000 0.935 66 K CB -0.204 32.188 32.500 -0.179 0.000 0.715 66 K HN 0.243 nan 8.250 nan 0.000 0.439 67 A N 1.747 124.449 122.820 -0.195 0.000 1.908 67 A HA -0.219 4.092 4.320 -0.015 0.000 0.218 67 A C 1.894 179.100 177.584 -0.630 0.000 1.181 67 A CA 1.590 53.319 52.037 -0.514 0.000 0.627 67 A CB -0.306 17.968 19.000 -1.210 0.000 0.818 67 A HN 0.190 nan 8.150 nan 0.000 0.445 68 K N -0.997 119.168 120.400 -0.391 0.000 2.057 68 K HA -0.103 4.208 4.320 -0.015 0.000 0.207 68 K C 2.124 178.617 176.600 -0.179 0.000 1.049 68 K CA 1.059 57.212 56.287 -0.224 0.000 0.931 68 K CB -0.418 32.035 32.500 -0.079 0.000 0.714 68 K HN 0.487 nan 8.250 nan 0.000 0.440 69 G N 0.921 109.632 108.800 -0.149 0.000 2.408 69 G HA2 -0.242 3.710 3.960 -0.015 0.000 0.217 69 G HA3 -0.242 3.710 3.960 -0.015 0.000 0.217 69 G C 1.387 176.257 174.900 -0.050 0.000 1.150 69 G CA 0.347 45.398 45.100 -0.083 0.000 0.776 69 G HN 0.182 nan 8.290 nan 0.000 0.542 70 Q N 0.592 120.314 119.800 -0.129 0.000 2.084 70 Q HA -0.083 4.248 4.340 -0.015 0.000 0.202 70 Q C 2.443 178.465 176.000 0.037 0.000 0.978 70 Q CA 1.234 57.036 55.803 -0.001 0.000 0.844 70 Q CB -0.405 28.296 28.738 -0.063 0.000 0.898 70 Q HN 0.657 nan 8.270 nan 0.000 0.426 71 E N 0.498 120.459 120.200 -0.397 0.000 2.049 71 E HA -0.228 4.113 4.350 -0.015 0.000 0.198 71 E C 2.057 178.699 176.600 0.070 0.000 1.007 71 E CA 1.061 57.301 56.400 -0.266 0.000 0.809 71 E CB 0.000 29.549 29.700 -0.252 0.000 0.749 71 E HN 0.296 nan 8.360 nan 0.000 0.450 72 Q N -0.163 119.668 119.800 0.051 0.000 2.096 72 Q HA -0.190 4.141 4.340 -0.015 0.000 0.204 72 Q C 1.783 177.867 176.000 0.140 0.000 0.982 72 Q CA 1.278 57.129 55.803 0.079 0.000 0.850 72 Q CB -0.678 28.085 28.738 0.042 0.000 0.901 72 Q HN 0.474 nan 8.270 nan 0.000 0.422 73 W N 0.337 121.646 121.300 0.015 0.000 2.335 73 W HA -0.211 4.440 4.660 -0.014 0.000 0.311 73 W C 1.769 178.277 176.519 -0.018 0.000 1.213 73 W CA 1.397 58.731 57.345 -0.018 0.000 1.274 73 W CB -0.452 28.986 29.460 -0.038 0.000 1.148 73 W HN 0.068 nan 8.180 nan 0.000 0.498 74 F N 0.246 120.439 119.950 0.406 0.000 2.186 74 F HA -0.112 4.406 4.527 -0.014 0.000 0.299 74 F C 2.729 178.564 175.800 0.057 0.000 1.090 74 F CA 2.134 60.313 58.000 0.299 0.000 1.307 74 F CB -0.943 38.301 39.000 0.406 0.000 1.019 74 F HN -0.198 nan 8.300 nan 0.000 0.489 75 R N 0.236 120.866 120.500 0.217 0.000 2.091 75 R HA -0.146 4.185 4.340 -0.015 0.000 0.238 75 R C 2.036 178.317 176.300 -0.032 0.000 1.136 75 R CA 1.694 57.850 56.100 0.093 0.000 0.959 75 R CB -0.485 29.856 30.300 0.069 0.000 0.856 75 R HN 0.173 nan 8.270 nan 0.000 0.437 76 V N 0.024 119.867 119.914 -0.119 0.000 2.323 76 V HA -0.174 3.937 4.120 -0.015 0.000 0.244 76 V C 2.252 178.141 176.094 -0.341 0.000 1.041 76 V CA 1.964 64.131 62.300 -0.221 0.000 1.025 76 V CB -0.234 31.437 31.823 -0.253 0.000 0.656 76 V HN 0.355 nan 8.190 nan 0.000 0.451 77 S N 0.111 115.496 115.700 -0.524 0.000 2.359 77 S HA -0.157 4.305 4.470 -0.015 0.000 0.224 77 S C 1.956 176.306 174.600 -0.416 0.000 1.035 77 S CA 1.551 59.379 58.200 -0.620 0.000 1.018 77 S CB -0.425 62.156 63.200 -1.032 0.000 0.876 77 S HN 0.422 nan 8.310 nan 0.000 0.448 78 L N 0.979 122.059 121.223 -0.238 0.000 2.013 78 L HA -0.204 4.128 4.340 -0.015 0.000 0.212 78 L C 2.827 179.575 176.870 -0.204 0.000 1.073 78 L CA 1.506 56.262 54.840 -0.141 0.000 0.753 78 L CB -0.424 41.672 42.059 0.062 0.000 0.890 78 L HN 0.288 nan 8.230 nan 0.000 0.432 79 R N 0.063 120.452 120.500 -0.186 0.000 2.080 79 R HA -0.191 4.140 4.340 -0.015 0.000 0.236 79 R C 2.142 178.254 176.300 -0.315 0.000 1.137 79 R CA 2.019 58.003 56.100 -0.194 0.000 0.943 79 R CB -0.168 30.034 30.300 -0.162 0.000 0.846 79 R HN 0.424 nan 8.270 nan 0.000 0.431 80 N N 0.774 119.220 118.700 -0.423 0.000 2.120 80 N HA -0.169 4.563 4.740 -0.015 0.000 0.188 80 N C 1.918 176.895 175.510 -0.888 0.000 1.024 80 N CA 1.202 53.837 53.050 -0.691 0.000 0.852 80 N CB -0.377 37.699 38.487 -0.685 0.000 1.003 80 N HN 0.243 nan 8.380 nan 0.000 0.424 81 L N 0.199 121.063 121.223 -0.597 0.000 2.079 81 L HA -0.143 4.189 4.340 -0.015 0.000 0.210 81 L C 2.155 178.874 176.870 -0.253 0.000 1.081 81 L CA 0.573 55.146 54.840 -0.445 0.000 0.752 81 L CB -0.409 41.097 42.059 -0.922 0.000 0.896 81 L HN 0.120 nan 8.230 nan 0.000 0.433 82 L N -0.051 121.000 121.223 -0.286 0.000 2.191 82 L HA -0.091 4.240 4.340 -0.015 0.000 0.212 82 L C 2.165 178.965 176.870 -0.116 0.000 1.103 82 L CA 1.862 56.605 54.840 -0.162 0.000 0.769 82 L CB -0.758 41.205 42.059 -0.161 0.000 0.908 82 L HN 0.156 nan 8.230 nan 0.000 0.438 83 G N -2.461 106.194 108.800 -0.241 0.000 2.441 83 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.212 83 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.212 83 G C 1.200 176.015 174.900 -0.142 0.000 1.164 83 G CA 0.311 45.282 45.100 -0.216 0.000 0.811 83 G HN 0.358 nan 8.290 nan 0.000 0.535 84 Y N -0.070 120.127 120.300 -0.172 0.000 2.315 84 Y HA -0.028 4.514 4.550 -0.015 0.000 0.288 84 Y C 1.667 177.359 175.900 -0.347 0.000 1.154 84 Y CA 0.245 58.168 58.100 -0.294 0.000 1.229 84 Y CB -0.435 37.766 38.460 -0.432 0.000 0.980 84 Y HN 0.305 nan 8.280 nan 0.000 0.540 85 Y N -0.328 120.031 120.300 0.098 0.000 2.555 85 Y HA 0.192 4.734 4.550 -0.014 0.000 0.259 85 Y C 0.375 176.300 175.900 0.040 0.000 1.179 85 Y CA -0.847 57.304 58.100 0.085 0.000 1.230 85 Y CB -0.434 38.103 38.460 0.128 0.000 1.146 85 Y HN 0.054 nan 8.280 nan 0.000 0.526 86 N N 1.235 120.003 118.700 0.113 0.000 2.710 86 N HA -0.243 4.488 4.740 -0.015 0.000 0.249 86 N C -0.587 174.966 175.510 0.072 0.000 1.059 86 N CA 0.875 53.963 53.050 0.064 0.000 0.720 86 N CB -1.237 37.284 38.487 0.055 0.000 0.983 86 N HN 0.571 nan 8.380 nan 0.000 0.544 87 Q N 0.046 119.890 119.800 0.073 0.000 2.260 87 Q HA 0.445 4.777 4.340 -0.015 0.000 0.238 87 Q C 0.513 176.540 176.000 0.046 0.000 0.948 87 Q CA -0.422 55.418 55.803 0.061 0.000 0.895 87 Q CB 0.894 29.643 28.738 0.017 0.000 1.218 87 Q HN 0.367 nan 8.270 nan 0.000 0.470 88 S N 0.078 115.820 115.700 0.071 0.000 2.646 88 S HA 0.697 5.159 4.470 -0.015 0.000 0.276 88 S C -0.162 174.493 174.600 0.092 0.000 1.222 88 S CA -0.959 57.278 58.200 0.063 0.000 1.014 88 S CB 1.348 64.580 63.200 0.054 0.000 0.991 88 S HN 0.702 nan 8.310 nan 0.000 0.533 89 A N 0.470 123.329 122.820 0.065 0.000 2.267 89 A HA 0.685 4.996 4.320 -0.015 0.000 0.271 89 A C 1.348 178.973 177.584 0.069 0.000 1.131 89 A CA -0.191 51.890 52.037 0.073 0.000 0.818 89 A CB -1.168 17.857 19.000 0.041 0.000 1.118 89 A HN 2.395 nan 8.150 nan 0.000 0.501 90 G N -2.056 106.778 108.800 0.058 0.000 2.147 90 G HA2 0.207 4.158 3.960 -0.015 0.000 0.244 90 G HA3 0.207 4.158 3.960 -0.015 0.000 0.244 90 G C 0.634 175.548 174.900 0.022 0.000 1.005 90 G CA 0.737 45.857 45.100 0.034 0.000 0.713 90 G HN 1.937 nan 8.290 nan 0.000 0.515 91 G N -1.510 107.309 108.800 0.032 0.000 3.140 91 G HA2 0.788 4.740 3.960 -0.015 0.000 0.271 91 G HA3 0.788 4.740 3.960 -0.015 0.000 0.271 91 G C -0.635 174.162 174.900 -0.171 0.000 1.370 91 G CA 0.398 45.457 45.100 -0.067 0.000 1.014 91 G HN 1.116 nan 8.290 nan 0.000 0.541 92 S N -0.747 114.711 115.700 -0.403 0.000 2.532 92 S HA 0.664 5.125 4.470 -0.015 0.000 0.299 92 S C -1.256 172.953 174.600 -0.652 0.000 1.105 92 S CA -0.737 57.256 58.200 -0.345 0.000 1.018 92 S CB 0.538 63.633 63.200 -0.175 0.000 1.021 92 S HN 0.535 nan 8.310 nan 0.000 0.483 93 H N 1.732 120.835 119.070 0.055 0.000 2.821 93 H HA 0.448 4.995 4.556 -0.015 0.000 0.373 93 H C -0.782 174.609 175.328 0.104 0.000 1.165 93 H CA -0.562 55.521 56.048 0.058 0.000 1.154 93 H CB 1.968 31.840 29.762 0.183 0.000 1.765 93 H HN 0.457 nan 8.280 nan 0.000 0.549 94 T N 2.805 117.460 114.554 0.167 0.000 2.807 94 T HA 0.351 4.693 4.350 -0.015 0.000 0.279 94 T C -0.480 174.409 174.700 0.315 0.000 0.993 94 T CA -0.631 61.581 62.100 0.185 0.000 0.970 94 T CB 1.123 70.040 68.868 0.082 0.000 0.950 94 T HN 0.216 nan 8.240 nan 0.000 0.441 95 L N 3.710 125.175 121.223 0.404 0.000 2.381 95 L HA 0.615 4.946 4.340 -0.015 0.000 0.274 95 L C -0.863 176.337 176.870 0.549 0.000 0.988 95 L CA -0.196 54.958 54.840 0.523 0.000 0.824 95 L CB 1.763 44.164 42.059 0.569 0.000 1.263 95 L HN 0.635 nan 8.230 nan 0.000 0.410 96 Q N 3.166 123.261 119.800 0.493 0.000 2.433 96 Q HA 0.638 4.970 4.340 -0.015 0.000 0.279 96 Q C -1.602 174.640 176.000 0.404 0.000 1.105 96 Q CA -0.713 55.331 55.803 0.401 0.000 0.815 96 Q CB 2.783 31.631 28.738 0.182 0.000 1.403 96 Q HN 0.678 nan 8.270 nan 0.000 0.435 97 Q N 1.609 121.563 119.800 0.257 0.000 2.345 97 Q HA 0.589 4.920 4.340 -0.015 0.000 0.275 97 Q C -1.822 174.098 176.000 -0.133 0.000 1.063 97 Q CA -0.482 55.283 55.803 -0.063 0.000 0.819 97 Q CB 1.923 30.662 28.738 0.001 0.000 1.356 97 Q HN 0.651 nan 8.270 nan 0.000 0.418 98 M N 2.102 121.542 119.600 -0.266 0.000 2.259 98 M HA 0.490 4.961 4.480 -0.015 0.000 0.304 98 M C -1.244 175.037 176.300 -0.032 0.000 1.019 98 M CA -0.411 54.762 55.300 -0.211 0.000 0.922 98 M CB 2.471 34.817 32.600 -0.424 0.000 1.600 98 M HN 0.534 nan 8.290 nan 0.000 0.433 99 S N 0.934 116.746 115.700 0.187 0.000 2.599 99 S HA 1.021 5.482 4.470 -0.015 0.000 0.287 99 S C -0.282 174.561 174.600 0.406 0.000 1.105 99 S CA -0.662 57.699 58.200 0.268 0.000 0.899 99 S CB 2.376 65.740 63.200 0.272 0.000 1.100 99 S HN 1.011 nan 8.310 nan 0.000 0.482 100 G N -0.198 108.844 108.800 0.403 0.000 2.343 100 G HA2 0.448 4.399 3.960 -0.015 0.000 0.289 100 G HA3 0.448 4.399 3.960 -0.015 0.000 0.289 100 G C -1.451 173.620 174.900 0.285 0.000 1.295 100 G CA -0.057 45.264 45.100 0.368 0.000 0.869 100 G HN 1.518 nan 8.290 nan 0.000 0.522 101 c N -0.887 117.847 118.600 0.223 0.000 2.880 101 c HA 0.831 5.392 4.570 -0.015 0.000 0.320 101 c C -1.413 172.769 174.090 0.154 0.000 1.176 101 c CA -1.300 55.126 56.329 0.162 0.000 1.390 101 c CB 1.492 44.025 42.510 0.037 0.000 1.846 101 c HN 0.732 nan 8.230 nan 0.000 0.478 102 D N 1.598 122.093 120.400 0.159 0.000 2.185 102 D HA 0.773 5.405 4.640 -0.015 0.000 0.247 102 D C -0.486 175.861 176.300 0.078 0.000 1.027 102 D CA -0.060 54.015 54.000 0.126 0.000 0.861 102 D CB 1.696 42.597 40.800 0.169 0.000 1.202 102 D HN 0.628 nan 8.370 nan 0.000 0.453 103 L N 0.798 122.063 121.223 0.070 0.000 2.354 103 L HA 0.639 4.971 4.340 -0.015 0.000 0.269 103 L C 1.061 177.980 176.870 0.082 0.000 1.005 103 L CA -1.110 53.782 54.840 0.087 0.000 0.819 103 L CB 2.070 44.184 42.059 0.091 0.000 1.311 103 L HN 0.329 nan 8.230 nan 0.000 0.423 104 G N -0.216 108.646 108.800 0.102 0.000 2.621 104 G HA2 0.226 4.177 3.960 -0.015 0.000 0.271 104 G HA3 0.226 4.177 3.960 -0.015 0.000 0.271 104 G C 0.983 175.964 174.900 0.135 0.000 1.236 104 G CA 0.198 45.342 45.100 0.073 0.000 0.958 104 G HN 0.766 nan 8.290 nan 0.000 0.512 105 S N -0.621 115.128 115.700 0.081 0.000 2.465 105 S HA -0.178 4.284 4.470 -0.015 0.000 0.241 105 S C 1.431 176.197 174.600 0.277 0.000 1.000 105 S CA 1.706 59.992 58.200 0.144 0.000 0.964 105 S CB -0.193 63.040 63.200 0.056 0.000 0.763 105 S HN 0.689 nan 8.310 nan 0.000 0.512 106 D N -1.140 119.386 120.400 0.210 0.000 2.328 106 D HA -0.067 4.565 4.640 -0.015 0.000 0.226 106 D C -0.156 176.330 176.300 0.310 0.000 1.066 106 D CA -0.316 53.782 54.000 0.163 0.000 0.861 106 D CB -0.918 39.934 40.800 0.086 0.000 0.912 106 D HN 0.462 nan 8.370 nan 0.000 0.521 107 W N 0.614 121.970 121.300 0.092 0.000 3.834 107 W HA -0.234 4.417 4.660 -0.015 0.000 0.320 107 W C -0.089 176.553 176.519 0.205 0.000 1.201 107 W CA -0.320 57.106 57.345 0.135 0.000 0.701 107 W CB -2.462 26.964 29.460 -0.057 0.000 2.264 107 W HN 0.076 nan 8.180 nan 0.000 1.413 108 R N 0.065 120.748 120.500 0.305 0.000 2.598 108 R HA 0.568 4.900 4.340 -0.015 0.000 0.279 108 R C 0.115 176.495 176.300 0.133 0.000 0.984 108 R CA -1.510 54.713 56.100 0.205 0.000 0.999 108 R CB 1.027 31.408 30.300 0.134 0.000 1.114 108 R HN -0.119 nan 8.270 nan 0.000 0.493 109 L N 2.354 123.627 121.223 0.084 0.000 2.490 109 L HA 0.000 4.332 4.340 -0.015 0.000 0.274 109 L C 0.143 177.033 176.870 0.034 0.000 1.201 109 L CA 0.942 55.807 54.840 0.042 0.000 0.869 109 L CB 0.360 42.425 42.059 0.010 0.000 1.123 109 L HN 0.685 nan 8.230 nan 0.000 0.484 110 L N 3.507 124.748 121.223 0.030 0.000 2.586 110 L HA 0.365 4.696 4.340 -0.015 0.000 0.204 110 L C 0.754 177.616 176.870 -0.013 0.000 1.053 110 L CA -0.147 54.704 54.840 0.019 0.000 0.856 110 L CB 0.189 42.270 42.059 0.038 0.000 1.192 110 L HN 0.541 nan 8.230 nan 0.000 0.484 111 R N -0.732 119.764 120.500 -0.008 0.000 2.740 111 R HA 0.521 4.852 4.340 -0.015 0.000 0.273 111 R C -1.012 175.232 176.300 -0.092 0.000 0.998 111 R CA -0.492 55.541 56.100 -0.112 0.000 0.900 111 R CB 2.228 32.401 30.300 -0.211 0.000 1.223 111 R HN 0.060 nan 8.270 nan 0.000 0.466 112 G N 1.248 109.927 108.800 -0.201 0.000 2.416 112 G HA2 0.597 4.549 3.960 -0.015 0.000 0.329 112 G HA3 0.597 4.549 3.960 -0.015 0.000 0.329 112 G C -1.609 173.166 174.900 -0.207 0.000 1.173 112 G CA -0.130 44.915 45.100 -0.092 0.000 0.929 112 G HN 0.344 nan 8.290 nan 0.000 0.475 113 Y N 0.167 120.495 120.300 0.046 0.000 2.477 113 Y HA 0.662 5.204 4.550 -0.014 0.000 0.347 113 Y C -0.441 175.478 175.900 0.032 0.000 0.981 113 Y CA -0.930 57.192 58.100 0.037 0.000 1.033 113 Y CB 2.873 41.367 38.460 0.056 0.000 1.245 113 Y HN 0.546 nan 8.280 nan 0.000 0.455 114 L N 4.919 126.243 121.223 0.168 0.000 2.973 114 L HA 0.387 4.719 4.340 -0.015 0.000 0.254 114 L C -1.681 175.224 176.870 0.059 0.000 0.947 114 L CA -0.232 54.624 54.840 0.028 0.000 1.064 114 L CB 1.140 43.170 42.059 -0.048 0.000 1.534 114 L HN 0.760 nan 8.230 nan 0.000 0.504 115 Q N 2.679 122.419 119.800 -0.099 0.000 2.511 115 Q HA 0.782 5.113 4.340 -0.015 0.000 0.289 115 Q C -1.722 174.122 176.000 -0.260 0.000 1.021 115 Q CA -0.849 54.981 55.803 0.045 0.000 0.785 115 Q CB 2.334 31.159 28.738 0.145 0.000 1.472 115 Q HN 0.380 nan 8.270 nan 0.000 0.411 116 F N -0.202 119.911 119.950 0.272 0.000 2.593 116 F HA 0.913 5.431 4.527 -0.014 0.000 0.320 116 F C -0.483 175.489 175.800 0.287 0.000 1.060 116 F CA -0.762 57.414 58.000 0.293 0.000 0.940 116 F CB 2.557 41.780 39.000 0.371 0.000 1.268 116 F HN 0.829 nan 8.300 nan 0.000 0.475 117 A N 1.145 124.240 122.820 0.457 0.000 2.486 117 A HA 0.718 5.030 4.320 -0.015 0.000 0.300 117 A C -2.489 175.326 177.584 0.385 0.000 1.048 117 A CA -0.617 51.635 52.037 0.360 0.000 0.696 117 A CB 1.371 20.500 19.000 0.214 0.000 1.278 117 A HN 0.691 nan 8.150 nan 0.000 0.405 118 Y N 1.280 121.684 120.300 0.173 0.000 2.391 118 Y HA 0.494 5.035 4.550 -0.014 0.000 0.341 118 Y C 0.338 176.269 175.900 0.052 0.000 0.965 118 Y CA -0.852 57.298 58.100 0.085 0.000 1.067 118 Y CB 1.321 39.772 38.460 -0.015 0.000 1.199 118 Y HN 0.907 nan 8.280 nan 0.000 0.450 119 E N 3.645 123.590 120.200 -0.424 0.000 2.791 119 E HA -0.232 4.109 4.350 -0.015 0.000 0.271 119 E C 1.046 177.565 176.600 -0.134 0.000 1.044 119 E CA 1.401 57.576 56.400 -0.375 0.000 0.814 119 E CB -1.654 27.707 29.700 -0.565 0.000 1.400 119 E HN 1.423 nan 8.360 nan 0.000 0.423 120 G N -0.290 108.492 108.800 -0.030 0.000 2.159 120 G HA2 -0.367 3.584 3.960 -0.015 0.000 0.256 120 G HA3 -0.367 3.584 3.960 -0.015 0.000 0.256 120 G C 0.245 175.166 174.900 0.035 0.000 0.977 120 G CA 0.623 45.730 45.100 0.012 0.000 0.652 120 G HN 0.312 nan 8.290 nan 0.000 0.531 121 R N 0.329 120.865 120.500 0.059 0.000 2.711 121 R HA 0.434 4.766 4.340 -0.015 0.000 0.284 121 R C -0.723 175.679 176.300 0.170 0.000 0.968 121 R CA -1.067 55.088 56.100 0.091 0.000 0.924 121 R CB 1.043 31.385 30.300 0.070 0.000 1.162 121 R HN 0.120 nan 8.270 nan 0.000 0.465 122 D N 1.448 121.940 120.400 0.155 0.000 2.525 122 D HA -0.118 4.513 4.640 -0.015 0.000 0.235 122 D C -0.095 176.369 176.300 0.274 0.000 1.137 122 D CA 0.933 55.051 54.000 0.197 0.000 0.868 122 D CB 0.660 41.543 40.800 0.138 0.000 1.180 122 D HN 0.487 nan 8.370 nan 0.000 0.465 123 Y N 2.325 122.742 120.300 0.195 0.000 2.891 123 Y HA 0.374 4.915 4.550 -0.015 0.000 0.228 123 Y C 0.050 176.022 175.900 0.119 0.000 1.000 123 Y CA -0.015 58.191 58.100 0.175 0.000 1.491 123 Y CB 0.575 39.164 38.460 0.216 0.000 1.394 123 Y HN 0.403 nan 8.280 nan 0.000 0.477 124 I N 1.096 121.812 120.570 0.243 0.000 2.686 124 I HA 0.689 4.850 4.170 -0.015 0.000 0.295 124 I C -1.729 174.674 176.117 0.476 0.000 1.114 124 I CA -0.996 60.395 61.300 0.152 0.000 1.038 124 I CB 1.956 39.874 38.000 -0.136 0.000 1.238 124 I HN 0.269 nan 8.210 nan 0.000 0.420 125 A N 6.537 129.626 122.820 0.448 0.000 2.414 125 A HA 0.658 4.969 4.320 -0.015 0.000 0.306 125 A C -1.612 176.253 177.584 0.467 0.000 1.054 125 A CA -0.559 51.752 52.037 0.457 0.000 0.724 125 A CB 1.641 20.800 19.000 0.265 0.000 1.267 125 A HN 0.652 nan 8.150 nan 0.000 0.418 126 L N 2.377 123.779 121.223 0.299 0.000 2.360 126 L HA 0.254 4.585 4.340 -0.015 0.000 0.276 126 L C 0.163 176.944 176.870 -0.148 0.000 1.121 126 L CA -0.055 54.651 54.840 -0.224 0.000 0.845 126 L CB 0.022 41.793 42.059 -0.479 0.000 1.143 126 L HN 0.712 nan 8.230 nan 0.000 0.452 127 N N 3.326 121.910 118.700 -0.193 0.000 2.371 127 N HA -0.052 4.679 4.740 -0.015 0.000 0.243 127 N C 0.741 176.149 175.510 -0.169 0.000 1.287 127 N CA -0.031 52.945 53.050 -0.123 0.000 0.911 127 N CB 0.395 38.826 38.487 -0.094 0.000 1.142 127 N HN 0.714 nan 8.380 nan 0.000 0.451 128 E N 0.260 120.371 120.200 -0.148 0.000 2.204 128 E HA -0.209 4.132 4.350 -0.015 0.000 0.195 128 E C 0.376 176.887 176.600 -0.148 0.000 0.990 128 E CA 1.000 57.292 56.400 -0.180 0.000 0.821 128 E CB 0.069 29.675 29.700 -0.157 0.000 0.750 128 E HN 0.539 nan 8.360 nan 0.000 0.477 129 D N 0.134 120.460 120.400 -0.124 0.000 2.350 129 D HA -0.181 4.450 4.640 -0.015 0.000 0.216 129 D C 0.907 177.134 176.300 -0.121 0.000 0.968 129 D CA 0.255 54.193 54.000 -0.103 0.000 0.894 129 D CB -0.189 40.562 40.800 -0.081 0.000 0.909 129 D HN 0.186 nan 8.370 nan 0.000 0.520 130 L N -1.456 119.665 121.223 -0.169 0.000 4.001 130 L HA -0.259 4.072 4.340 -0.015 0.000 0.413 130 L C 0.950 177.712 176.870 -0.180 0.000 1.185 130 L CA 1.120 55.851 54.840 -0.182 0.000 0.963 130 L CB -1.864 40.130 42.059 -0.107 0.000 1.976 130 L HN 0.224 nan 8.230 nan 0.000 0.939 131 K N -2.382 117.898 120.400 -0.201 0.000 2.548 131 K HA 0.297 4.609 4.320 -0.015 0.000 0.209 131 K C 0.781 177.281 176.600 -0.167 0.000 1.420 131 K CA 0.798 57.001 56.287 -0.141 0.000 0.985 131 K CB 1.187 33.645 32.500 -0.070 0.000 1.249 131 K HN 0.462 nan 8.250 nan 0.000 0.557 132 T N -1.725 112.684 114.554 -0.241 0.000 2.888 132 T HA 0.603 4.944 4.350 -0.015 0.000 0.288 132 T C -1.153 173.356 174.700 -0.319 0.000 1.063 132 T CA -0.873 61.133 62.100 -0.157 0.000 1.010 132 T CB 1.309 70.170 68.868 -0.012 0.000 1.214 132 T HN 0.079 nan 8.240 nan 0.000 0.533 133 W N -0.533 120.818 121.300 0.085 0.000 2.850 133 W HA 0.667 5.318 4.660 -0.015 0.000 0.349 133 W C -0.578 175.960 176.519 0.032 0.000 1.133 133 W CA -0.819 56.578 57.345 0.087 0.000 1.117 133 W CB 1.537 31.070 29.460 0.122 0.000 1.442 133 W HN 0.633 nan 8.180 nan 0.000 0.575 134 T N 1.835 116.568 114.554 0.297 0.000 2.847 134 T HA 0.605 4.946 4.350 -0.015 0.000 0.291 134 T C -0.757 173.989 174.700 0.076 0.000 0.998 134 T CA -0.503 61.681 62.100 0.139 0.000 0.967 134 T CB 0.870 69.801 68.868 0.106 0.000 0.954 134 T HN 0.508 nan 8.240 nan 0.000 0.441 135 A N 2.369 125.174 122.820 -0.026 0.000 2.280 135 A HA 0.700 5.012 4.320 -0.015 0.000 0.320 135 A C 1.503 179.007 177.584 -0.134 0.000 1.366 135 A CA -0.448 51.487 52.037 -0.169 0.000 0.938 135 A CB 0.074 18.917 19.000 -0.261 0.000 1.157 135 A HN 1.009 nan 8.150 nan 0.000 0.536 136 A N 2.497 125.250 122.820 -0.112 0.000 2.084 136 A HA 0.077 4.388 4.320 -0.015 0.000 0.221 136 A C 0.842 178.401 177.584 -0.042 0.000 1.161 136 A CA 2.041 54.054 52.037 -0.039 0.000 0.653 136 A CB -0.487 18.527 19.000 0.023 0.000 0.802 136 A HN 0.964 nan 8.150 nan 0.000 0.457 137 D N -5.728 114.609 120.400 -0.105 0.000 2.692 137 D HA 0.305 4.936 4.640 -0.015 0.000 0.303 137 D C 0.368 176.587 176.300 -0.135 0.000 1.278 137 D CA -0.448 53.516 54.000 -0.060 0.000 0.852 137 D CB -0.182 40.650 40.800 0.053 0.000 1.375 137 D HN -0.163 nan 8.370 nan 0.000 0.453 138 M N 0.954 120.499 119.600 -0.093 0.000 2.088 138 M HA -0.079 4.392 4.480 -0.015 0.000 0.256 138 M C 1.952 178.104 176.300 -0.246 0.000 1.071 138 M CA 3.005 58.221 55.300 -0.139 0.000 1.097 138 M CB -1.125 31.422 32.600 -0.089 0.000 1.315 138 M HN 0.658 nan 8.290 nan 0.000 0.406 139 A N -0.734 121.911 122.820 -0.292 0.000 1.908 139 A HA -0.049 4.262 4.320 -0.015 0.000 0.218 139 A C 2.307 179.560 177.584 -0.553 0.000 1.181 139 A CA 2.334 54.085 52.037 -0.477 0.000 0.627 139 A CB -1.469 17.088 19.000 -0.739 0.000 0.818 139 A HN 0.668 nan 8.150 nan 0.000 0.445 140 A N -1.214 121.236 122.820 -0.617 0.000 2.125 140 A HA -0.139 4.172 4.320 -0.015 0.000 0.219 140 A C 2.018 179.220 177.584 -0.637 0.000 1.156 140 A CA 1.494 52.940 52.037 -0.985 0.000 0.671 140 A CB -0.372 17.928 19.000 -1.167 0.000 0.794 140 A HN 0.547 nan 8.150 nan 0.000 0.459 141 Q N -0.020 119.511 119.800 -0.448 0.000 2.084 141 Q HA -0.122 4.209 4.340 -0.015 0.000 0.202 141 Q C 2.075 177.859 176.000 -0.361 0.000 0.978 141 Q CA 1.462 57.067 55.803 -0.330 0.000 0.844 141 Q CB -0.519 28.080 28.738 -0.232 0.000 0.898 141 Q HN 0.805 nan 8.270 nan 0.000 0.426 142 I N 0.565 120.874 120.570 -0.434 0.000 2.208 142 I HA -0.266 3.895 4.170 -0.015 0.000 0.245 142 I C 2.105 177.935 176.117 -0.479 0.000 1.097 142 I CA 1.467 62.507 61.300 -0.434 0.000 1.363 142 I CB -0.542 37.100 38.000 -0.597 0.000 1.051 142 I HN 0.131 nan 8.210 nan 0.000 0.413 143 T N 0.044 114.212 114.554 -0.643 0.000 2.857 143 T HA -0.144 4.198 4.350 -0.015 0.000 0.266 143 T C 1.991 176.161 174.700 -0.882 0.000 1.048 143 T CA 1.007 62.626 62.100 -0.802 0.000 1.139 143 T CB -0.232 68.105 68.868 -0.885 0.000 0.874 143 T HN 0.288 nan 8.240 nan 0.000 0.455 144 R N 0.978 121.091 120.500 -0.644 0.000 2.073 144 R HA -0.049 4.282 4.340 -0.015 0.000 0.234 144 R C 2.549 178.697 176.300 -0.254 0.000 1.134 144 R CA 1.337 57.158 56.100 -0.465 0.000 0.952 144 R CB -0.022 30.128 30.300 -0.250 0.000 0.850 144 R HN 0.291 nan 8.270 nan 0.000 0.433 145 R N 0.366 120.743 120.500 -0.205 0.000 2.070 145 R HA -0.114 4.217 4.340 -0.015 0.000 0.233 145 R C 2.391 178.666 176.300 -0.042 0.000 1.137 145 R CA 2.001 58.045 56.100 -0.093 0.000 0.945 145 R CB -0.250 29.990 30.300 -0.100 0.000 0.845 145 R HN 0.168 nan 8.270 nan 0.000 0.430 146 K N -0.474 119.875 120.400 -0.085 0.000 2.059 146 K HA -0.210 4.101 4.320 -0.015 0.000 0.212 146 K C 1.848 178.585 176.600 0.228 0.000 1.050 146 K CA 1.718 58.032 56.287 0.045 0.000 0.927 146 K CB -0.163 32.354 32.500 0.029 0.000 0.714 146 K HN 0.246 nan 8.250 nan 0.000 0.447 147 W N 1.296 122.508 121.300 -0.146 0.000 2.436 147 W HA -0.030 4.622 4.660 -0.015 0.000 0.284 147 W C 1.731 178.270 176.519 0.034 0.000 1.225 147 W CA 0.445 57.716 57.345 -0.123 0.000 1.271 147 W CB -0.578 28.602 29.460 -0.466 0.000 1.114 147 W HN 0.214 nan 8.180 nan 0.000 0.559 148 E N -0.321 120.027 120.200 0.247 0.000 2.107 148 E HA -0.207 4.134 4.350 -0.015 0.000 0.191 148 E C 2.131 178.834 176.600 0.171 0.000 0.982 148 E CA 0.949 57.496 56.400 0.245 0.000 0.809 148 E CB -0.244 29.560 29.700 0.174 0.000 0.756 148 E HN 0.080 nan 8.360 nan 0.000 0.459 149 Q N 0.672 120.551 119.800 0.132 0.000 2.083 149 Q HA -0.120 4.211 4.340 -0.015 0.000 0.198 149 Q C 2.185 178.246 176.000 0.103 0.000 0.969 149 Q CA 1.880 57.740 55.803 0.096 0.000 0.838 149 Q CB 0.011 28.791 28.738 0.070 0.000 0.900 149 Q HN 0.271 nan 8.270 nan 0.000 0.436 150 S N -1.546 114.233 115.700 0.132 0.000 2.470 150 S HA 0.132 4.594 4.470 -0.015 0.000 0.225 150 S C 1.334 176.004 174.600 0.117 0.000 1.006 150 S CA 0.884 59.153 58.200 0.115 0.000 0.934 150 S CB -0.025 63.242 63.200 0.112 0.000 0.778 150 S HN 0.557 nan 8.310 nan 0.000 0.517 151 G N 1.015 109.906 108.800 0.153 0.000 2.182 151 G HA2 -0.141 3.810 3.960 -0.015 0.000 0.248 151 G HA3 -0.141 3.810 3.960 -0.015 0.000 0.248 151 G C 0.875 175.852 174.900 0.128 0.000 1.042 151 G CA 0.278 45.456 45.100 0.130 0.000 0.775 151 G HN 1.113 nan 8.290 nan 0.000 0.501 152 A N 0.132 123.080 122.820 0.213 0.000 1.892 152 A HA 0.192 4.503 4.320 -0.015 0.000 0.218 152 A C 2.943 180.724 177.584 0.329 0.000 1.188 152 A CA 2.992 55.146 52.037 0.196 0.000 0.631 152 A CB -0.993 17.987 19.000 -0.034 0.000 0.822 152 A HN 2.047 nan 8.150 nan 0.000 0.447 153 A N -0.228 122.942 122.820 0.583 0.000 1.940 153 A HA -0.306 4.005 4.320 -0.015 0.000 0.221 153 A C 1.870 179.544 177.584 0.149 0.000 1.190 153 A CA 2.132 54.402 52.037 0.388 0.000 0.647 153 A CB -0.732 18.363 19.000 0.158 0.000 0.821 153 A HN 0.693 nan 8.150 nan 0.000 0.457 154 E N -1.404 118.803 120.200 0.011 0.000 2.153 154 E HA -0.198 4.144 4.350 -0.015 0.000 0.194 154 E C 1.967 178.486 176.600 -0.135 0.000 0.988 154 E CA 1.192 57.526 56.400 -0.111 0.000 0.811 154 E CB -0.244 29.324 29.700 -0.221 0.000 0.746 154 E HN 0.752 nan 8.360 nan 0.000 0.466 155 H N -0.816 118.227 119.070 -0.044 0.000 2.333 155 H HA -0.090 4.458 4.556 -0.015 0.000 0.302 155 H C 1.833 177.111 175.328 -0.083 0.000 1.075 155 H CA 1.187 57.150 56.048 -0.142 0.000 1.348 155 H CB -0.290 29.271 29.762 -0.335 0.000 1.393 155 H HN 0.266 nan 8.280 nan 0.000 0.509 156 Y N 1.360 121.773 120.300 0.189 0.000 2.200 156 Y HA -0.140 4.401 4.550 -0.014 0.000 0.290 156 Y C 2.717 178.711 175.900 0.158 0.000 1.137 156 Y CA 1.107 59.316 58.100 0.182 0.000 1.163 156 Y CB -0.222 38.339 38.460 0.167 0.000 0.988 156 Y HN 0.071 nan 8.280 nan 0.000 0.518 157 K N 0.524 121.057 120.400 0.222 0.000 2.103 157 K HA -0.199 4.112 4.320 -0.015 0.000 0.207 157 K C 2.201 178.854 176.600 0.089 0.000 1.048 157 K CA 1.206 57.553 56.287 0.100 0.000 0.930 157 K CB -0.282 32.234 32.500 0.027 0.000 0.716 157 K HN 0.261 nan 8.250 nan 0.000 0.444 158 A N 0.681 123.563 122.820 0.104 0.000 1.858 158 A HA -0.200 4.111 4.320 -0.015 0.000 0.216 158 A C 2.094 179.751 177.584 0.122 0.000 1.190 158 A CA 1.516 53.606 52.037 0.089 0.000 0.617 158 A CB -1.010 18.044 19.000 0.089 0.000 0.827 158 A HN 0.610 nan 8.150 nan 0.000 0.443 159 Y N 0.689 121.033 120.300 0.073 0.000 2.114 159 Y HA -0.182 4.360 4.550 -0.015 0.000 0.284 159 Y C 1.958 177.914 175.900 0.093 0.000 1.143 159 Y CA 1.912 60.061 58.100 0.082 0.000 1.135 159 Y CB -0.482 38.036 38.460 0.097 0.000 0.980 159 Y HN 0.199 nan 8.280 nan 0.000 0.499 160 L N 0.146 121.351 121.223 -0.030 0.000 2.012 160 L HA -0.236 4.095 4.340 -0.015 0.000 0.210 160 L C 2.350 179.131 176.870 -0.149 0.000 1.073 160 L CA 2.093 56.848 54.840 -0.141 0.000 0.748 160 L CB -0.586 41.515 42.059 0.069 0.000 0.891 160 L HN 0.323 nan 8.230 nan 0.000 0.431 161 E N -0.679 119.478 120.200 -0.071 0.000 2.230 161 E HA -0.041 4.300 4.350 -0.015 0.000 0.192 161 E C 1.875 178.429 176.600 -0.076 0.000 0.987 161 E CA 0.654 57.017 56.400 -0.062 0.000 0.841 161 E CB 0.076 29.759 29.700 -0.028 0.000 0.783 161 E HN 0.548 nan 8.360 nan 0.000 0.481 162 G N 1.168 109.923 108.800 -0.076 0.000 2.571 162 G HA2 -0.111 3.840 3.960 -0.015 0.000 0.225 162 G HA3 -0.111 3.840 3.960 -0.015 0.000 0.225 162 G C 1.112 175.969 174.900 -0.071 0.000 1.731 162 G CA -0.074 44.993 45.100 -0.055 0.000 0.858 162 G HN 0.019 nan 8.290 nan 0.000 0.611 163 E N -0.398 119.793 120.200 -0.015 0.000 2.130 163 E HA -0.184 4.158 4.350 -0.015 0.000 0.196 163 E C 2.367 178.973 176.600 0.010 0.000 0.998 163 E CA 1.180 57.644 56.400 0.107 0.000 0.806 163 E CB -0.313 29.529 29.700 0.236 0.000 0.738 163 E HN 0.336 nan 8.360 nan 0.000 0.459 164 c N 0.153 118.529 118.600 -0.372 0.000 2.436 164 c HA -0.136 4.426 4.570 -0.015 0.000 0.277 164 c C 2.649 176.647 174.090 -0.153 0.000 1.241 164 c CA 0.865 56.982 56.329 -0.353 0.000 1.721 164 c CB -0.759 41.419 42.510 -0.554 0.000 2.043 164 c HN 0.248 nan 8.230 nan 0.000 0.472 165 V N 1.194 120.977 119.914 -0.220 0.000 2.295 165 V HA -0.146 3.965 4.120 -0.015 0.000 0.246 165 V C 2.659 178.419 176.094 -0.557 0.000 1.049 165 V CA 2.163 64.256 62.300 -0.346 0.000 1.024 165 V CB -0.804 30.833 31.823 -0.309 0.000 0.648 165 V HN 0.505 nan 8.190 nan 0.000 0.447 166 E N -0.692 119.289 120.200 -0.365 0.000 2.038 166 E HA -0.255 4.086 4.350 -0.015 0.000 0.195 166 E C 1.951 178.330 176.600 -0.369 0.000 1.000 166 E CA 1.789 57.981 56.400 -0.347 0.000 0.803 166 E CB -0.480 29.081 29.700 -0.231 0.000 0.750 166 E HN 0.783 nan 8.360 nan 0.000 0.448 167 W N 0.632 121.774 121.300 -0.263 0.000 2.425 167 W HA -0.085 4.566 4.660 -0.015 0.000 0.277 167 W C 2.163 178.334 176.519 -0.579 0.000 1.231 167 W CA 0.315 57.421 57.345 -0.398 0.000 1.248 167 W CB -0.323 29.009 29.460 -0.213 0.000 1.117 167 W HN 0.113 nan 8.180 nan 0.000 0.568 168 L N -0.589 120.545 121.223 -0.148 0.000 2.156 168 L HA -0.105 4.226 4.340 -0.015 0.000 0.208 168 L C 2.119 178.804 176.870 -0.308 0.000 1.095 168 L CA 2.048 56.803 54.840 -0.141 0.000 0.770 168 L CB -1.183 40.799 42.059 -0.128 0.000 0.914 168 L HN 0.115 nan 8.230 nan 0.000 0.439 169 H N -0.790 118.052 119.070 -0.381 0.000 2.290 169 H HA -0.201 4.346 4.556 -0.015 0.000 0.298 169 H C 2.352 177.483 175.328 -0.328 0.000 1.087 169 H CA 1.433 57.220 56.048 -0.436 0.000 1.291 169 H CB 0.093 29.814 29.762 -0.068 0.000 1.369 169 H HN 0.291 nan 8.280 nan 0.000 0.492 170 R N 0.444 120.828 120.500 -0.194 0.000 2.082 170 R HA -0.207 4.124 4.340 -0.015 0.000 0.234 170 R C 1.919 178.125 176.300 -0.158 0.000 1.136 170 R CA 1.891 57.854 56.100 -0.227 0.000 0.935 170 R CB -0.353 29.679 30.300 -0.447 0.000 0.842 170 R HN 0.306 nan 8.270 nan 0.000 0.430 171 Y N 0.975 121.219 120.300 -0.094 0.000 2.241 171 Y HA -0.208 4.333 4.550 -0.015 0.000 0.286 171 Y C 2.176 177.731 175.900 -0.575 0.000 1.166 171 Y CA 1.017 58.984 58.100 -0.222 0.000 1.203 171 Y CB -0.575 37.772 38.460 -0.189 0.000 0.977 171 Y HN 0.119 nan 8.280 nan 0.000 0.529 172 L N -0.217 120.790 121.223 -0.361 0.000 2.109 172 L HA -0.183 4.148 4.340 -0.015 0.000 0.207 172 L C 2.550 179.316 176.870 -0.173 0.000 1.086 172 L CA 1.447 56.023 54.840 -0.441 0.000 0.760 172 L CB -0.460 41.111 42.059 -0.814 0.000 0.910 172 L HN 0.123 nan 8.230 nan 0.000 0.437 173 K N 0.212 120.612 120.400 -0.000 0.000 2.097 173 K HA -0.157 4.154 4.320 -0.015 0.000 0.205 173 K C 1.763 178.349 176.600 -0.024 0.000 1.050 173 K CA 1.419 57.755 56.287 0.080 0.000 0.938 173 K CB 0.116 32.682 32.500 0.110 0.000 0.718 173 K HN 0.239 nan 8.250 nan 0.000 0.442 174 N N -0.064 118.602 118.700 -0.056 0.000 2.207 174 N HA -0.043 4.689 4.740 -0.015 0.000 0.182 174 N C 1.369 176.820 175.510 -0.098 0.000 1.020 174 N CA 1.332 54.390 53.050 0.012 0.000 0.858 174 N CB -0.153 38.453 38.487 0.199 0.000 0.991 174 N HN 0.298 nan 8.380 nan 0.000 0.427 175 G N -0.218 108.240 108.800 -0.570 0.000 3.448 175 G HA2 -0.052 3.899 3.960 -0.015 0.000 0.261 175 G HA3 -0.052 3.899 3.960 -0.015 0.000 0.261 175 G C 1.168 175.781 174.900 -0.479 0.000 1.173 175 G CA -0.264 44.250 45.100 -0.977 0.000 0.835 175 G HN 0.173 nan 8.290 nan 0.000 0.534 176 N N 2.218 120.770 118.700 -0.247 0.000 2.055 176 N HA -0.281 4.450 4.740 -0.015 0.000 0.200 176 N C 2.507 177.981 175.510 -0.060 0.000 1.037 176 N CA 2.456 55.440 53.050 -0.109 0.000 0.881 176 N CB -0.320 38.144 38.487 -0.038 0.000 1.075 176 N HN 0.239 nan 8.380 nan 0.000 0.470 177 A N -1.540 121.264 122.820 -0.026 0.000 1.958 177 A HA -0.218 4.093 4.320 -0.015 0.000 0.221 177 A C 2.328 179.926 177.584 0.023 0.000 1.178 177 A CA 2.638 54.682 52.037 0.013 0.000 0.642 177 A CB -1.166 17.854 19.000 0.032 0.000 0.816 177 A HN 0.557 nan 8.150 nan 0.000 0.453 178 T N -0.568 113.990 114.554 0.007 0.000 2.953 178 T HA 0.155 4.496 4.350 -0.015 0.000 0.247 178 T C 1.820 176.539 174.700 0.032 0.000 1.029 178 T CA 0.936 63.056 62.100 0.035 0.000 1.144 178 T CB -0.270 68.671 68.868 0.121 0.000 0.870 178 T HN 0.328 nan 8.240 nan 0.000 0.446 179 L N 0.796 122.002 121.223 -0.028 0.000 2.083 179 L HA 0.071 4.402 4.340 -0.015 0.000 0.209 179 L C 1.822 178.785 176.870 0.155 0.000 1.083 179 L CA 1.143 56.008 54.840 0.041 0.000 0.752 179 L CB -0.499 41.466 42.059 -0.158 0.000 0.899 179 L HN 0.209 nan 8.230 nan 0.000 0.433 180 L N 0.152 121.434 121.223 0.099 0.000 2.653 180 L HA 0.096 4.427 4.340 -0.015 0.000 0.232 180 L C 1.148 178.123 176.870 0.175 0.000 1.169 180 L CA -0.249 54.683 54.840 0.155 0.000 0.951 180 L CB -0.421 41.707 42.059 0.115 0.000 1.181 180 L HN 0.289 nan 8.230 nan 0.000 0.460 181 R N 0.111 120.731 120.500 0.199 0.000 2.543 181 R HA 0.519 4.851 4.340 -0.015 0.000 0.268 181 R C -0.488 175.995 176.300 0.305 0.000 1.067 181 R CA -0.319 55.902 56.100 0.200 0.000 1.142 181 R CB 0.860 31.250 30.300 0.150 0.000 1.110 181 R HN -0.014 nan 8.270 nan 0.000 0.549 182 T N -0.939 113.774 114.554 0.265 0.000 2.921 182 T HA 0.321 4.662 4.350 -0.015 0.000 0.297 182 T C -1.258 173.611 174.700 0.282 0.000 1.013 182 T CA -1.092 61.202 62.100 0.323 0.000 0.990 182 T CB 1.707 70.734 68.868 0.266 0.000 1.023 182 T HN 0.546 nan 8.240 nan 0.000 0.447 183 D N 2.561 123.160 120.400 0.332 0.000 2.414 183 D HA 0.413 5.044 4.640 -0.015 0.000 0.232 183 D C -0.057 176.321 176.300 0.130 0.000 1.070 183 D CA -0.325 53.809 54.000 0.223 0.000 0.839 183 D CB 1.951 42.891 40.800 0.234 0.000 1.079 183 D HN 0.523 nan 8.370 nan 0.000 0.521 184 S N 2.422 118.161 115.700 0.065 0.000 2.579 184 S HA 0.277 4.738 4.470 -0.015 0.000 0.275 184 S C -2.176 172.401 174.600 -0.037 0.000 1.345 184 S CA -0.796 57.372 58.200 -0.054 0.000 1.031 184 S CB 0.619 63.829 63.200 0.017 0.000 0.892 184 S HN 0.282 nan 8.310 nan 0.000 0.529 185 P HA 0.258 nan 4.420 nan 0.000 0.275 185 P C -0.802 176.526 177.300 0.047 0.000 1.228 185 P CA -0.366 62.718 63.100 -0.027 0.000 0.786 185 P CB 0.453 31.996 31.700 -0.262 0.000 0.927 186 K N 1.760 122.241 120.400 0.135 0.000 2.425 186 K HA 0.677 4.988 4.320 -0.015 0.000 0.259 186 K C -0.548 176.169 176.600 0.196 0.000 0.978 186 K CA -0.476 55.891 56.287 0.133 0.000 0.883 186 K CB 2.018 34.600 32.500 0.136 0.000 1.110 186 K HN 0.460 nan 8.250 nan 0.000 0.436 187 A N 3.265 126.180 122.820 0.158 0.000 2.311 187 A HA 0.790 5.101 4.320 -0.015 0.000 0.334 187 A C -0.621 177.138 177.584 0.292 0.000 1.139 187 A CA -0.443 51.715 52.037 0.202 0.000 0.830 187 A CB 0.853 19.895 19.000 0.070 0.000 1.234 187 A HN 0.929 nan 8.150 nan 0.000 0.483 188 H N -1.599 117.584 119.070 0.188 0.000 3.024 188 H HA 0.583 5.133 4.556 -0.010 0.000 0.324 188 H C -2.327 173.187 175.328 0.309 0.000 1.347 188 H CA -0.727 55.437 56.048 0.192 0.000 1.182 188 H CB 0.431 30.277 29.762 0.139 0.000 1.889 188 H HN 0.508 nan 8.280 nan 0.000 0.528 189 V N 1.962 122.052 119.914 0.292 0.000 2.628 189 V HA 0.498 4.610 4.120 -0.015 0.000 0.306 189 V C 0.505 176.879 176.094 0.468 0.000 1.045 189 V CA -0.172 62.345 62.300 0.361 0.000 0.905 189 V CB 1.652 33.759 31.823 0.474 0.000 0.997 189 V HN 1.044 nan 8.190 nan 0.000 0.436 190 T N -0.070 114.723 114.554 0.398 0.000 2.942 190 T HA 0.596 4.937 4.350 -0.015 0.000 0.289 190 T C -0.832 173.919 174.700 0.085 0.000 1.044 190 T CA -0.628 61.668 62.100 0.327 0.000 1.023 190 T CB 1.949 71.034 68.868 0.361 0.000 1.123 190 T HN 0.752 nan 8.240 nan 0.000 0.512 191 H N 0.550 119.449 119.070 -0.285 0.000 2.600 191 H HA 0.505 5.053 4.556 -0.014 0.000 0.357 191 H C -1.570 173.365 175.328 -0.655 0.000 1.106 191 H CA -0.448 55.206 56.048 -0.657 0.000 1.193 191 H CB 1.452 30.415 29.762 -1.333 0.000 1.594 191 H HN 0.919 nan 8.280 nan 0.000 0.526 192 H N 3.922 122.752 119.070 -0.400 0.000 3.029 192 H HA 0.260 4.808 4.556 -0.013 0.000 0.358 192 H C -2.509 172.646 175.328 -0.287 0.000 1.129 192 H CA -1.374 54.565 56.048 -0.183 0.000 1.230 192 H CB 2.409 32.079 29.762 -0.154 0.000 1.827 192 H HN 0.460 nan 8.280 nan 0.000 0.530 193 P HA 0.092 nan 4.420 nan 0.000 0.272 193 P C 0.062 177.316 177.300 -0.076 0.000 1.223 193 P CA -0.134 62.929 63.100 -0.062 0.000 0.784 193 P CB 2.217 33.919 31.700 0.004 0.000 0.923 194 R N 0.800 121.238 120.500 -0.104 0.000 2.302 194 R HA 0.232 4.563 4.340 -0.015 0.000 0.187 194 R C 0.256 176.515 176.300 -0.068 0.000 0.904 194 R CA 0.401 56.444 56.100 -0.096 0.000 1.105 194 R CB 0.632 30.853 30.300 -0.132 0.000 1.239 194 R HN 0.515 nan 8.270 nan 0.000 0.620 195 S N -0.682 114.977 115.700 -0.067 0.000 2.929 195 S HA 0.327 4.789 4.470 -0.015 0.000 0.311 195 S C -1.685 172.890 174.600 -0.041 0.000 1.213 195 S CA -0.828 57.343 58.200 -0.048 0.000 0.908 195 S CB 1.351 64.522 63.200 -0.048 0.000 1.287 195 S HN 0.101 nan 8.310 nan 0.000 0.594 196 K N 1.534 121.916 120.400 -0.031 0.000 2.378 196 K HA 0.398 4.709 4.320 -0.015 0.000 0.288 196 K C 0.952 177.535 176.600 -0.028 0.000 1.057 196 K CA 0.803 57.077 56.287 -0.023 0.000 0.971 196 K CB 0.008 32.498 32.500 -0.016 0.000 0.975 196 K HN 0.971 nan 8.250 nan 0.000 0.475 197 G N 2.350 111.136 108.800 -0.025 0.000 2.166 197 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.260 197 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.260 197 G C -0.107 174.763 174.900 -0.049 0.000 0.986 197 G CA 0.251 45.336 45.100 -0.025 0.000 0.683 197 G HN 0.580 nan 8.290 nan 0.000 0.527 198 E N -0.881 119.278 120.200 -0.070 0.000 2.222 198 E HA 0.756 5.097 4.350 -0.015 0.000 0.267 198 E C -0.315 176.188 176.600 -0.162 0.000 0.963 198 E CA -0.716 55.616 56.400 -0.114 0.000 0.837 198 E CB 2.591 32.229 29.700 -0.105 0.000 1.183 198 E HN 0.240 nan 8.360 nan 0.000 0.403 199 V N 0.909 120.672 119.914 -0.252 0.000 2.932 199 V HA 0.297 4.408 4.120 -0.015 0.000 0.307 199 V C -0.709 175.105 176.094 -0.467 0.000 1.147 199 V CA -0.743 61.322 62.300 -0.392 0.000 0.951 199 V CB 2.544 34.079 31.823 -0.480 0.000 1.031 199 V HN 0.651 nan 8.190 nan 0.000 0.426 200 T N 5.623 119.880 114.554 -0.495 0.000 2.772 200 T HA 0.637 4.979 4.350 -0.015 0.000 0.288 200 T C -0.485 173.914 174.700 -0.502 0.000 0.994 200 T CA -0.262 61.580 62.100 -0.430 0.000 0.951 200 T CB 0.634 69.337 68.868 -0.276 0.000 0.933 200 T HN 0.336 nan 8.240 nan 0.000 0.447 201 L N 3.436 124.339 121.223 -0.533 0.000 2.317 201 L HA 0.627 4.959 4.340 -0.015 0.000 0.281 201 L C 0.347 177.108 176.870 -0.183 0.000 1.024 201 L CA -0.888 53.701 54.840 -0.419 0.000 0.810 201 L CB 1.733 43.420 42.059 -0.619 0.000 1.240 201 L HN 0.418 nan 8.230 nan 0.000 0.427 202 R N 2.402 122.940 120.500 0.064 0.000 2.451 202 R HA 0.339 4.671 4.340 -0.015 0.000 0.307 202 R C -1.225 175.218 176.300 0.239 0.000 0.965 202 R CA -0.452 55.692 56.100 0.072 0.000 0.865 202 R CB 1.509 31.660 30.300 -0.249 0.000 1.174 202 R HN 0.694 nan 8.270 nan 0.000 0.455 203 c N 6.594 125.406 118.600 0.353 0.000 2.373 203 c HA 0.440 5.001 4.570 -0.015 0.000 0.354 203 c C -0.657 173.442 174.090 0.015 0.000 1.249 203 c CA -0.551 55.857 56.329 0.132 0.000 1.784 203 c CB -0.831 41.582 42.510 -0.162 0.000 2.408 203 c HN 0.852 nan 8.230 nan 0.000 0.542 204 W N 4.117 125.383 121.300 -0.057 0.000 2.496 204 W HA 0.604 5.258 4.660 -0.010 0.000 0.327 204 W C -0.034 176.522 176.519 0.061 0.000 1.086 204 W CA -0.403 56.941 57.345 -0.000 0.000 1.222 204 W CB 1.419 30.695 29.460 -0.306 0.000 1.304 204 W HN 0.849 nan 8.180 nan 0.000 0.547 205 A N 4.418 127.508 122.820 0.450 0.000 2.357 205 A HA 0.808 5.119 4.320 -0.015 0.000 0.295 205 A C -1.473 176.473 177.584 0.603 0.000 1.121 205 A CA -0.562 51.665 52.037 0.317 0.000 0.742 205 A CB 0.461 19.442 19.000 -0.032 0.000 1.181 205 A HN 0.648 nan 8.150 nan 0.000 0.454 206 L N 1.216 122.756 121.223 0.528 0.000 2.341 206 L HA 0.768 5.099 4.340 -0.015 0.000 0.267 206 L C 1.173 178.289 176.870 0.410 0.000 1.009 206 L CA -0.429 54.705 54.840 0.489 0.000 0.819 206 L CB 1.978 44.241 42.059 0.339 0.000 1.323 206 L HN 1.229 nan 8.230 nan 0.000 0.425 207 G N 1.692 110.645 108.800 0.255 0.000 2.295 207 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.287 207 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.287 207 G C -0.454 174.574 174.900 0.214 0.000 1.055 207 G CA 0.559 45.751 45.100 0.153 0.000 0.922 207 G HN 0.524 nan 8.290 nan 0.000 0.503 208 F N -1.726 118.319 119.950 0.159 0.000 2.507 208 F HA 0.885 5.402 4.527 -0.016 0.000 0.327 208 F C -0.424 175.616 175.800 0.400 0.000 1.068 208 F CA -3.259 54.805 58.000 0.106 0.000 0.965 208 F CB 1.371 40.266 39.000 -0.176 0.000 1.192 208 F HN 0.139 nan 8.300 nan 0.000 0.476 209 Y N 2.109 122.642 120.300 0.389 0.000 2.482 209 Y HA 0.563 5.104 4.550 -0.015 0.000 0.334 209 Y C -3.001 173.205 175.900 0.511 0.000 1.091 209 Y CA -2.635 55.723 58.100 0.430 0.000 1.027 209 Y CB 2.500 41.141 38.460 0.302 0.000 1.306 209 Y HN 0.438 nan 8.280 nan 0.000 0.446 210 P HA 0.208 nan 4.420 nan 0.000 0.275 210 P C -0.227 176.944 177.300 -0.215 0.000 1.270 210 P CA 0.601 63.215 63.100 -0.811 0.000 0.791 210 P CB 0.779 32.105 31.700 -0.623 0.000 1.089 211 A N -0.566 121.891 122.820 -0.606 0.000 2.066 211 A HA -0.072 4.239 4.320 -0.015 0.000 0.218 211 A C 0.903 178.441 177.584 -0.076 0.000 1.157 211 A CA 1.002 52.658 52.037 -0.635 0.000 0.670 211 A CB -1.126 17.073 19.000 -1.335 0.000 0.804 211 A HN 0.509 nan 8.150 nan 0.000 0.453 212 D N -0.267 120.051 120.400 -0.137 0.000 2.425 212 D HA 0.434 5.065 4.640 -0.015 0.000 0.247 212 D C -0.478 175.815 176.300 -0.011 0.000 1.147 212 D CA 0.539 54.485 54.000 -0.090 0.000 0.879 212 D CB 0.344 41.047 40.800 -0.161 0.000 1.179 212 D HN 0.311 nan 8.370 nan 0.000 0.456 213 I N 1.281 121.856 120.570 0.009 0.000 2.947 213 I HA 0.294 4.455 4.170 -0.015 0.000 0.301 213 I C -1.439 174.667 176.117 -0.018 0.000 1.453 213 I CA -0.345 60.950 61.300 -0.007 0.000 0.984 213 I CB 2.153 40.077 38.000 -0.127 0.000 1.333 213 I HN 0.253 nan 8.210 nan 0.000 0.475 214 T N 6.236 120.802 114.554 0.021 0.000 2.848 214 T HA 0.609 4.950 4.350 -0.015 0.000 0.285 214 T C -0.955 173.809 174.700 0.106 0.000 0.995 214 T CA -0.448 61.684 62.100 0.053 0.000 0.970 214 T CB 1.405 70.289 68.868 0.026 0.000 0.976 214 T HN 0.306 nan 8.240 nan 0.000 0.441 215 L N 3.650 124.899 121.223 0.044 0.000 2.356 215 L HA 0.721 5.052 4.340 -0.015 0.000 0.277 215 L C 0.219 177.101 176.870 0.020 0.000 0.996 215 L CA -0.833 54.005 54.840 -0.003 0.000 0.822 215 L CB 2.005 44.038 42.059 -0.044 0.000 1.256 215 L HN 0.789 nan 8.230 nan 0.000 0.413 216 T N -2.122 112.424 114.554 -0.013 0.000 2.900 216 T HA 0.593 4.934 4.350 -0.015 0.000 0.295 216 T C -1.281 173.369 174.700 -0.082 0.000 1.044 216 T CA -0.685 61.437 62.100 0.036 0.000 0.995 216 T CB 1.655 70.600 68.868 0.128 0.000 1.072 216 T HN 0.414 nan 8.240 nan 0.000 0.473 217 W N 1.782 123.138 121.300 0.094 0.000 2.666 217 W HA 0.598 5.248 4.660 -0.016 0.000 0.334 217 W C -0.251 176.335 176.519 0.112 0.000 1.051 217 W CA -0.490 56.923 57.345 0.113 0.000 1.224 217 W CB 1.893 31.427 29.460 0.124 0.000 1.405 217 W HN 0.963 nan 8.180 nan 0.000 0.513 218 Q N 3.257 123.320 119.800 0.439 0.000 2.377 218 Q HA 0.476 4.807 4.340 -0.015 0.000 0.279 218 Q C -2.042 174.039 176.000 0.135 0.000 1.049 218 Q CA -1.065 54.882 55.803 0.239 0.000 0.825 218 Q CB 2.180 30.999 28.738 0.134 0.000 1.401 218 Q HN 0.687 nan 8.270 nan 0.000 0.404 219 L N 3.259 124.465 121.223 -0.028 0.000 2.287 219 L HA 0.330 4.661 4.340 -0.015 0.000 0.280 219 L C -0.697 176.081 176.870 -0.153 0.000 1.055 219 L CA -0.217 54.449 54.840 -0.291 0.000 0.863 219 L CB 0.095 41.928 42.059 -0.377 0.000 1.245 219 L HN 0.822 nan 8.230 nan 0.000 0.432 220 N N 4.005 122.636 118.700 -0.114 0.000 2.714 220 N HA -0.200 4.531 4.740 -0.015 0.000 0.253 220 N C 0.867 176.363 175.510 -0.023 0.000 1.024 220 N CA 1.154 54.170 53.050 -0.056 0.000 0.726 220 N CB -0.825 37.623 38.487 -0.064 0.000 0.908 220 N HN 1.103 nan 8.380 nan 0.000 0.542 221 G N -1.349 107.450 108.800 -0.002 0.000 2.299 221 G HA2 -0.348 3.604 3.960 -0.015 0.000 0.237 221 G HA3 -0.348 3.604 3.960 -0.015 0.000 0.237 221 G C -0.035 174.877 174.900 0.020 0.000 1.027 221 G CA 0.664 45.771 45.100 0.012 0.000 0.619 221 G HN 0.666 nan 8.290 nan 0.000 0.513 222 E N 1.390 121.599 120.200 0.014 0.000 2.277 222 E HA 0.607 4.948 4.350 -0.015 0.000 0.274 222 E C -0.037 176.593 176.600 0.050 0.000 1.022 222 E CA -0.484 55.932 56.400 0.025 0.000 0.853 222 E CB 0.656 30.365 29.700 0.015 0.000 1.086 222 E HN 0.348 nan 8.360 nan 0.000 0.397 223 E N 1.890 122.125 120.200 0.059 0.000 2.301 223 E HA 0.334 4.676 4.350 -0.015 0.000 0.275 223 E C -0.760 175.899 176.600 0.098 0.000 1.030 223 E CA -0.219 56.234 56.400 0.087 0.000 0.852 223 E CB 0.846 30.589 29.700 0.071 0.000 1.060 223 E HN 0.405 nan 8.360 nan 0.000 0.401 224 L N 1.876 123.186 121.223 0.146 0.000 2.289 224 L HA 0.319 4.651 4.340 -0.015 0.000 0.285 224 L C 1.098 178.038 176.870 0.118 0.000 1.049 224 L CA -0.126 54.800 54.840 0.144 0.000 0.804 224 L CB 1.489 43.675 42.059 0.211 0.000 1.195 224 L HN 0.653 nan 8.230 nan 0.000 0.428 225 T N 0.546 115.149 114.554 0.081 0.000 3.019 225 T HA 0.050 4.391 4.350 -0.015 0.000 0.247 225 T C 0.577 175.303 174.700 0.045 0.000 0.992 225 T CA 0.194 62.329 62.100 0.059 0.000 1.036 225 T CB 0.323 69.215 68.868 0.041 0.000 1.063 225 T HN 0.563 nan 8.240 nan 0.000 0.476 226 Q N 0.925 120.748 119.800 0.038 0.000 2.306 226 Q HA 0.191 4.522 4.340 -0.015 0.000 0.241 226 Q C -0.489 175.516 176.000 0.008 0.000 0.948 226 Q CA 0.025 55.840 55.803 0.021 0.000 0.886 226 Q CB 0.541 29.289 28.738 0.017 0.000 1.227 226 Q HN 0.320 nan 8.270 nan 0.000 0.457 227 D N 1.284 121.679 120.400 -0.008 0.000 2.811 227 D HA -0.207 4.424 4.640 -0.015 0.000 0.231 227 D C -0.745 175.530 176.300 -0.042 0.000 1.157 227 D CA 0.920 54.900 54.000 -0.034 0.000 0.716 227 D CB -0.473 40.290 40.800 -0.061 0.000 1.077 227 D HN 0.407 nan 8.370 nan 0.000 0.428 228 M N 1.109 120.709 119.600 -0.001 0.000 2.046 228 M HA 0.216 4.687 4.480 -0.015 0.000 0.309 228 M C -0.414 175.918 176.300 0.054 0.000 0.935 228 M CA -0.221 55.097 55.300 0.030 0.000 0.915 228 M CB 1.399 34.049 32.600 0.083 0.000 1.474 228 M HN -0.017 nan 8.290 nan 0.000 0.415 229 E N 4.191 124.438 120.200 0.078 0.000 2.156 229 E HA 0.379 4.720 4.350 -0.015 0.000 0.279 229 E C -1.737 174.904 176.600 0.068 0.000 0.965 229 E CA -0.638 55.810 56.400 0.079 0.000 0.789 229 E CB 1.463 31.235 29.700 0.119 0.000 1.098 229 E HN 0.598 nan 8.360 nan 0.000 0.397 230 L N 6.328 127.520 121.223 -0.052 0.000 2.276 230 L HA 0.316 4.647 4.340 -0.015 0.000 0.286 230 L C -0.659 175.994 176.870 -0.361 0.000 1.024 230 L CA -0.504 54.239 54.840 -0.162 0.000 0.826 230 L CB 1.383 43.392 42.059 -0.083 0.000 1.211 230 L HN 0.438 nan 8.230 nan 0.000 0.422 231 V N 4.672 124.117 119.914 -0.781 0.000 3.133 231 V HA 0.218 4.330 4.120 -0.015 0.000 0.305 231 V C 0.377 176.186 176.094 -0.476 0.000 1.084 231 V CA -0.466 61.333 62.300 -0.834 0.000 1.089 231 V CB 1.511 32.330 31.823 -1.673 0.000 1.073 231 V HN 0.920 nan 8.190 nan 0.000 0.477 232 E N 2.189 122.205 120.200 -0.307 0.000 2.344 232 E HA 0.110 4.452 4.350 -0.015 0.000 0.270 232 E C -0.370 176.170 176.600 -0.101 0.000 1.021 232 E CA -0.439 55.868 56.400 -0.155 0.000 0.887 232 E CB 0.663 30.310 29.700 -0.088 0.000 0.997 232 E HN 0.795 nan 8.360 nan 0.000 0.429 233 T N 5.620 120.158 114.554 -0.028 0.000 2.871 233 T HA 0.030 4.371 4.350 -0.015 0.000 0.296 233 T C 0.123 174.899 174.700 0.128 0.000 0.998 233 T CA 0.248 62.396 62.100 0.080 0.000 1.162 233 T CB 0.025 68.953 68.868 0.099 0.000 0.947 233 T HN 0.463 nan 8.240 nan 0.000 0.536 234 R N 3.750 124.362 120.500 0.187 0.000 2.803 234 R HA 0.623 4.954 4.340 -0.015 0.000 0.276 234 R C -3.168 173.260 176.300 0.213 0.000 0.978 234 R CA -2.485 53.728 56.100 0.189 0.000 0.939 234 R CB 1.371 31.753 30.300 0.137 0.000 1.179 234 R HN 0.269 nan 8.270 nan 0.000 0.472 235 P HA 0.104 nan 4.420 nan 0.000 0.279 235 P C -0.217 177.001 177.300 -0.137 0.000 1.239 235 P CA -0.201 62.800 63.100 -0.166 0.000 0.789 235 P CB 1.785 33.411 31.700 -0.122 0.000 0.933 236 A N 2.861 125.535 122.820 -0.242 0.000 1.975 236 A HA 0.329 4.640 4.320 -0.015 0.000 0.215 236 A C 1.629 179.150 177.584 -0.105 0.000 1.170 236 A CA 1.560 53.528 52.037 -0.115 0.000 0.656 236 A CB -1.127 17.804 19.000 -0.115 0.000 0.821 236 A HN 0.686 nan 8.150 nan 0.000 0.449 237 G N -0.350 108.353 108.800 -0.162 0.000 2.255 237 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.196 237 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.196 237 G C 0.237 175.068 174.900 -0.116 0.000 0.998 237 G CA 0.723 45.755 45.100 -0.113 0.000 0.656 237 G HN 0.742 nan 8.290 nan 0.000 0.490 238 D N -0.221 120.095 120.400 -0.140 0.000 2.440 238 D HA 0.454 5.085 4.640 -0.015 0.000 0.216 238 D C 1.628 177.836 176.300 -0.153 0.000 1.150 238 D CA 0.450 54.381 54.000 -0.116 0.000 0.832 238 D CB -0.124 40.627 40.800 -0.082 0.000 0.992 238 D HN 1.534 nan 8.370 nan 0.000 0.502 239 G N 0.055 108.714 108.800 -0.235 0.000 2.176 239 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.232 239 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.232 239 G C 0.445 175.153 174.900 -0.320 0.000 0.986 239 G CA 0.347 45.285 45.100 -0.270 0.000 0.643 239 G HN 0.825 nan 8.290 nan 0.000 0.522 240 T N -1.540 112.802 114.554 -0.353 0.000 2.949 240 T HA 0.840 5.181 4.350 -0.015 0.000 0.287 240 T C -0.184 174.127 174.700 -0.649 0.000 1.034 240 T CA -0.842 61.111 62.100 -0.244 0.000 1.018 240 T CB 2.316 71.139 68.868 -0.075 0.000 1.135 240 T HN 0.420 nan 8.240 nan 0.000 0.532 241 F N -0.312 119.360 119.950 -0.464 0.000 2.639 241 F HA 0.687 5.205 4.527 -0.015 0.000 0.339 241 F C 0.330 175.741 175.800 -0.648 0.000 1.071 241 F CA -1.006 56.646 58.000 -0.580 0.000 0.994 241 F CB 2.021 40.628 39.000 -0.655 0.000 1.341 241 F HN 0.610 nan 8.300 nan 0.000 0.498 242 Q N 0.541 120.383 119.800 0.069 0.000 2.456 242 Q HA 0.659 4.990 4.340 -0.015 0.000 0.284 242 Q C -1.493 174.812 176.000 0.508 0.000 1.061 242 Q CA -1.303 54.780 55.803 0.467 0.000 0.799 242 Q CB 3.893 32.903 28.738 0.454 0.000 1.445 242 Q HN 0.543 nan 8.270 nan 0.000 0.411 243 K N 1.113 121.823 120.400 0.517 0.000 2.625 243 K HA 0.499 4.811 4.320 -0.015 0.000 0.284 243 K C -2.045 174.598 176.600 0.072 0.000 0.984 243 K CA -0.603 55.784 56.287 0.166 0.000 0.865 243 K CB 1.957 34.572 32.500 0.193 0.000 1.468 243 K HN 0.782 nan 8.250 nan 0.000 0.407 244 W N 0.420 121.575 121.300 -0.242 0.000 3.137 244 W HA 0.780 5.432 4.660 -0.013 0.000 0.324 244 W C -2.046 174.327 176.519 -0.243 0.000 1.253 244 W CA -1.045 56.036 57.345 -0.440 0.000 1.183 244 W CB 1.285 30.021 29.460 -1.208 0.000 1.424 244 W HN 0.687 nan 8.180 nan 0.000 0.566 245 A N 2.276 125.316 122.820 0.367 0.000 2.359 245 A HA 0.674 4.985 4.320 -0.015 0.000 0.303 245 A C -0.551 177.387 177.584 0.590 0.000 1.066 245 A CA -0.499 51.788 52.037 0.418 0.000 0.730 245 A CB 1.400 20.570 19.000 0.284 0.000 1.211 245 A HN 0.786 nan 8.150 nan 0.000 0.439 246 S N 0.918 116.895 115.700 0.461 0.000 2.549 246 S HA 0.813 5.274 4.470 -0.015 0.000 0.297 246 S C -0.627 173.918 174.600 -0.092 0.000 1.115 246 S CA -0.722 57.559 58.200 0.135 0.000 1.059 246 S CB 1.654 64.891 63.200 0.062 0.000 1.046 246 S HN 1.830 nan 8.310 nan 0.000 0.506 247 V N 2.415 122.071 119.914 -0.431 0.000 2.808 247 V HA 0.543 4.654 4.120 -0.015 0.000 0.308 247 V C -1.115 174.673 176.094 -0.509 0.000 1.099 247 V CA -0.718 61.288 62.300 -0.491 0.000 0.920 247 V CB 2.120 33.489 31.823 -0.755 0.000 1.014 247 V HN 0.940 nan 8.190 nan 0.000 0.425 248 V N 7.230 126.931 119.914 -0.355 0.000 2.432 248 V HA 0.452 4.563 4.120 -0.015 0.000 0.271 248 V C 0.038 175.884 176.094 -0.414 0.000 1.046 248 V CA -0.010 62.087 62.300 -0.339 0.000 0.945 248 V CB 1.317 33.014 31.823 -0.209 0.000 0.992 248 V HN 0.653 nan 8.190 nan 0.000 0.471 249 V N 7.668 127.280 119.914 -0.503 0.000 2.769 249 V HA 0.479 4.590 4.120 -0.015 0.000 0.312 249 V C -2.265 173.642 176.094 -0.311 0.000 1.061 249 V CA -2.040 59.917 62.300 -0.572 0.000 0.931 249 V CB 2.710 33.962 31.823 -0.952 0.000 1.010 249 V HN 0.720 nan 8.190 nan 0.000 0.433 250 P HA 0.081 nan 4.420 nan 0.000 0.271 250 P C -0.381 176.885 177.300 -0.057 0.000 1.226 250 P CA -0.265 62.790 63.100 -0.074 0.000 0.765 250 P CB 0.883 32.582 31.700 -0.001 0.000 0.835 251 L N 4.204 125.395 121.223 -0.053 0.000 2.615 251 L HA 0.126 4.457 4.340 -0.015 0.000 0.284 251 L C 1.460 178.350 176.870 0.034 0.000 1.237 251 L CA 2.469 57.300 54.840 -0.015 0.000 0.905 251 L CB -1.065 40.990 42.059 -0.007 0.000 1.149 251 L HN 0.885 nan 8.230 nan 0.000 0.499 252 G N 3.666 112.512 108.800 0.076 0.000 2.490 252 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.214 252 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.214 252 G C 0.649 175.629 174.900 0.132 0.000 1.151 252 G CA 0.192 45.353 45.100 0.102 0.000 0.684 252 G HN 0.590 nan 8.290 nan 0.000 0.518 253 K N 1.360 121.837 120.400 0.129 0.000 3.165 253 K HA 0.391 4.703 4.320 -0.015 0.000 0.259 253 K C 0.913 177.678 176.600 0.274 0.000 1.282 253 K CA 0.026 56.423 56.287 0.183 0.000 1.259 253 K CB 0.538 33.147 32.500 0.181 0.000 1.546 253 K HN 0.482 nan 8.250 nan 0.000 0.384 254 E N 0.729 121.086 120.200 0.262 0.000 2.122 254 E HA -0.119 4.222 4.350 -0.015 0.000 0.190 254 E C 1.675 178.532 176.600 0.428 0.000 0.977 254 E CA 0.684 57.270 56.400 0.311 0.000 0.820 254 E CB 0.191 30.098 29.700 0.344 0.000 0.770 254 E HN 0.282 nan 8.360 nan 0.000 0.462 255 Q N 0.589 120.599 119.800 0.350 0.000 2.439 255 Q HA -0.120 4.211 4.340 -0.015 0.000 0.211 255 Q C 0.726 176.872 176.000 0.244 0.000 0.978 255 Q CA 0.667 56.639 55.803 0.282 0.000 0.897 255 Q CB 0.060 28.905 28.738 0.178 0.000 0.956 255 Q HN 0.143 nan 8.270 nan 0.000 0.483 256 N N -0.823 118.028 118.700 0.253 0.000 2.515 256 N HA -0.026 4.705 4.740 -0.015 0.000 0.185 256 N C -0.981 174.509 175.510 -0.033 0.000 1.109 256 N CA 0.523 53.623 53.050 0.084 0.000 0.903 256 N CB 0.277 38.767 38.487 0.005 0.000 0.969 256 N HN 0.164 nan 8.380 nan 0.000 0.450 257 Y N -0.839 119.579 120.300 0.198 0.000 2.360 257 Y HA 0.478 5.018 4.550 -0.016 0.000 0.337 257 Y C 0.656 176.844 175.900 0.479 0.000 1.039 257 Y CA -0.738 57.545 58.100 0.305 0.000 1.109 257 Y CB 1.793 40.368 38.460 0.191 0.000 1.201 257 Y HN -0.334 nan 8.280 nan 0.000 0.458 258 T N 2.929 117.809 114.554 0.543 0.000 2.909 258 T HA 0.672 5.014 4.350 -0.015 0.000 0.299 258 T C -1.113 173.558 174.700 -0.049 0.000 1.073 258 T CA -0.558 61.697 62.100 0.257 0.000 0.999 258 T CB 0.289 69.225 68.868 0.113 0.000 1.098 258 T HN 0.893 nan 8.240 nan 0.000 0.477 259 c N 3.621 121.917 118.600 -0.507 0.000 2.614 259 c HA 0.924 5.485 4.570 -0.015 0.000 0.320 259 c C -0.556 173.283 174.090 -0.418 0.000 1.200 259 c CA -1.053 54.829 56.329 -0.746 0.000 1.700 259 c CB 0.927 42.477 42.510 -1.600 0.000 2.275 259 c HN 1.024 nan 8.230 nan 0.000 0.492 260 R N 1.363 121.659 120.500 -0.341 0.000 2.686 260 R HA 0.787 5.119 4.340 -0.015 0.000 0.286 260 R C -1.595 174.487 176.300 -0.362 0.000 0.969 260 R CA -0.633 55.255 56.100 -0.354 0.000 0.898 260 R CB 2.378 32.447 30.300 -0.385 0.000 1.183 260 R HN 0.670 nan 8.270 nan 0.000 0.456 261 V N 3.413 123.082 119.914 -0.408 0.000 2.409 261 V HA 0.382 4.493 4.120 -0.015 0.000 0.291 261 V C -1.169 174.717 176.094 -0.347 0.000 1.020 261 V CA -0.790 61.341 62.300 -0.281 0.000 0.848 261 V CB 1.080 32.778 31.823 -0.209 0.000 0.990 261 V HN 0.593 nan 8.190 nan 0.000 0.430 262 Y N 3.784 124.037 120.300 -0.078 0.000 2.352 262 Y HA 0.727 5.270 4.550 -0.012 0.000 0.339 262 Y C 0.170 176.071 175.900 0.002 0.000 0.992 262 Y CA -0.431 57.645 58.100 -0.038 0.000 1.100 262 Y CB 1.437 39.868 38.460 -0.049 0.000 1.192 262 Y HN 0.677 nan 8.280 nan 0.000 0.458 263 H N 2.303 121.402 119.070 0.047 0.000 3.112 263 H HA 0.105 4.653 4.556 -0.013 0.000 0.347 263 H C 0.076 175.421 175.328 0.029 0.000 1.188 263 H CA -0.515 55.534 56.048 0.002 0.000 1.240 263 H CB 1.942 31.667 29.762 -0.061 0.000 1.920 263 H HN 0.923 nan 8.280 nan 0.000 0.535 264 E N 1.808 121.861 120.200 -0.245 0.000 2.401 264 E HA -0.042 4.299 4.350 -0.015 0.000 0.199 264 E C 1.072 177.738 176.600 0.110 0.000 1.023 264 E CA 1.046 57.402 56.400 -0.073 0.000 0.859 264 E CB 0.001 29.605 29.700 -0.158 0.000 0.780 264 E HN 0.601 nan 8.360 nan 0.000 0.523 265 G N 1.038 110.081 108.800 0.406 0.000 3.141 265 G HA2 0.162 4.114 3.960 -0.015 0.000 0.218 265 G HA3 0.162 4.114 3.960 -0.015 0.000 0.218 265 G C 0.305 175.326 174.900 0.203 0.000 1.170 265 G CA -0.366 44.931 45.100 0.329 0.000 0.769 265 G HN 0.088 nan 8.290 nan 0.000 0.546 266 L N 0.788 122.118 121.223 0.179 0.000 2.280 266 L HA 0.294 4.625 4.340 -0.015 0.000 0.287 266 L C -1.288 175.619 176.870 0.062 0.000 1.023 266 L CA -1.824 53.072 54.840 0.092 0.000 0.819 266 L CB 2.292 44.389 42.059 0.063 0.000 1.212 266 L HN -0.068 nan 8.230 nan 0.000 0.420 267 P HA -0.193 nan 4.420 nan 0.000 0.216 267 P C -0.479 176.837 177.300 0.026 0.000 1.167 267 P CA 1.356 64.476 63.100 0.034 0.000 0.914 267 P CB 0.238 31.953 31.700 0.025 0.000 0.793 268 E N -2.246 117.960 120.200 0.010 0.000 2.367 268 E HA 0.525 4.866 4.350 -0.015 0.000 0.273 268 E C -2.970 173.599 176.600 -0.052 0.000 0.903 268 E CA -2.877 53.519 56.400 -0.007 0.000 0.764 268 E CB 0.941 30.634 29.700 -0.012 0.000 1.252 268 E HN -0.186 nan 8.360 nan 0.000 0.446 269 P HA -0.002 nan 4.420 nan 0.000 0.266 269 P C -0.701 176.459 177.300 -0.232 0.000 1.195 269 P CA 0.106 63.034 63.100 -0.287 0.000 0.768 269 P CB 0.395 31.759 31.700 -0.560 0.000 0.838 270 L N 2.508 123.589 121.223 -0.237 0.000 2.397 270 L HA 0.311 4.642 4.340 -0.015 0.000 0.271 270 L C 0.520 177.272 176.870 -0.196 0.000 1.148 270 L CA 0.325 55.067 54.840 -0.164 0.000 0.825 270 L CB 0.409 42.391 42.059 -0.128 0.000 1.117 270 L HN 0.339 nan 8.230 nan 0.000 0.456 271 T N 4.661 119.136 114.554 -0.132 0.000 2.879 271 T HA 0.706 5.047 4.350 -0.015 0.000 0.290 271 T C -0.540 174.114 174.700 -0.076 0.000 0.993 271 T CA -0.538 61.488 62.100 -0.123 0.000 0.975 271 T CB 1.459 70.273 68.868 -0.090 0.000 0.981 271 T HN 0.496 nan 8.240 nan 0.000 0.439 272 L N 0.344 121.517 121.223 -0.083 0.000 2.568 272 L HA 0.833 5.164 4.340 -0.015 0.000 0.257 272 L C -1.133 175.755 176.870 0.030 0.000 1.024 272 L CA -1.458 53.371 54.840 -0.017 0.000 0.854 272 L CB 2.212 44.271 42.059 0.000 0.000 1.460 272 L HN 0.408 nan 8.230 nan 0.000 0.409 273 R N -0.401 120.174 120.500 0.126 0.000 2.987 273 R HA 0.392 4.723 4.340 -0.015 0.000 0.248 273 R C -1.903 174.602 176.300 0.341 0.000 1.264 273 R CA -0.663 55.599 56.100 0.271 0.000 1.026 273 R CB 1.801 32.243 30.300 0.237 0.000 1.286 273 R HN 0.766 nan 8.270 nan 0.000 0.483 274 W N 3.662 125.114 121.300 0.253 0.000 2.433 274 W HA 0.167 4.823 4.660 -0.008 0.000 0.331 274 W C -0.500 176.106 176.519 0.146 0.000 1.110 274 W CA -0.547 56.926 57.345 0.214 0.000 1.450 274 W CB 0.267 29.871 29.460 0.239 0.000 1.348 274 W HN 0.383 nan 8.180 nan 0.000 0.415 275 E N 6.744 126.747 120.200 -0.328 0.000 2.044 275 E HA 0.337 4.679 4.350 -0.015 0.000 0.282 275 E C -1.942 174.219 176.600 -0.731 0.000 1.031 275 E CA -1.607 54.533 56.400 -0.434 0.000 0.824 275 E CB 0.341 29.933 29.700 -0.181 0.000 1.076 275 E HN 0.250 nan 8.360 nan 0.000 0.395 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.600 63.100 -0.832 0.000 0.800 276 P CB 0.000 31.256 31.700 -0.740 0.000 0.726