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 2nvl_1_G DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 4 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 5 I N 2.217 122.804 120.570 0.028 0.000 3.095 5 I HA 0.877 5.128 4.170 0.134 0.000 0.310 5 I C -2.595 173.580 176.117 0.097 0.000 1.196 5 I CA -2.149 59.212 61.300 0.101 0.000 0.985 5 I CB 1.215 39.306 38.000 0.152 0.000 1.250 5 I HN 0.368 nan 8.210 nan 0.000 0.446 6 P HA 0.471 nan 4.420 nan 0.000 0.275 6 P C -1.210 176.179 177.300 0.149 0.000 1.266 6 P CA -0.306 62.848 63.100 0.091 0.000 0.793 6 P CB 0.943 32.656 31.700 0.023 0.000 1.074 7 L N -0.497 120.790 121.223 0.108 0.000 2.333 7 L HA 0.461 4.881 4.340 0.134 0.000 0.263 7 L C 0.457 177.383 176.870 0.094 0.000 1.014 7 L CA -1.381 53.516 54.840 0.096 0.000 0.820 7 L CB 1.664 43.755 42.059 0.054 0.000 1.352 7 L HN 0.221 nan 8.230 nan 0.000 0.421 8 I N 1.885 122.502 120.570 0.079 0.000 2.668 8 I HA 0.061 4.312 4.170 0.134 0.000 0.285 8 I C 1.278 177.418 176.117 0.038 0.000 1.168 8 I CA 1.337 62.672 61.300 0.059 0.000 1.424 8 I CB 0.209 38.237 38.000 0.046 0.000 1.377 8 I HN 1.018 nan 8.210 nan 0.000 0.560 9 G N 5.380 114.196 108.800 0.027 0.000 2.279 9 G HA2 -0.209 3.831 3.960 0.134 0.000 0.223 9 G HA3 -0.209 3.831 3.960 0.134 0.000 0.223 9 G C 0.283 175.191 174.900 0.014 0.000 1.015 9 G CA -0.380 44.727 45.100 0.012 0.000 0.621 9 G HN 0.582 nan 8.290 nan 0.000 0.506 10 E N 0.707 120.924 120.200 0.028 0.000 2.373 10 E HA 0.491 4.922 4.350 0.134 0.000 0.263 10 E C 0.695 177.318 176.600 0.037 0.000 1.073 10 E CA -0.665 55.751 56.400 0.027 0.000 0.894 10 E CB 0.643 30.360 29.700 0.028 0.000 1.008 10 E HN 0.338 nan 8.360 nan 0.000 0.420 11 R N 2.119 122.640 120.500 0.035 0.000 2.490 11 R HA 0.072 4.493 4.340 0.134 0.000 0.280 11 R C -0.550 175.808 176.300 0.096 0.000 1.077 11 R CA -0.386 55.753 56.100 0.064 0.000 1.065 11 R CB 0.363 30.695 30.300 0.053 0.000 1.003 11 R HN 0.433 nan 8.270 nan 0.000 0.470 12 F N 6.181 126.136 119.950 0.008 0.000 2.608 12 F HA 0.097 4.709 4.527 0.142 0.000 0.380 12 F C -1.698 174.116 175.800 0.023 0.000 1.083 12 F CA -1.263 56.750 58.000 0.021 0.000 1.266 12 F CB 0.480 39.528 39.000 0.080 0.000 1.076 12 F HN 0.486 nan 8.300 nan 0.000 0.574 13 P HA -0.056 nan 4.420 nan 0.000 0.261 13 P C -0.906 176.363 177.300 -0.053 0.000 1.183 13 P CA 0.182 63.120 63.100 -0.270 0.000 0.761 13 P CB 0.428 31.878 31.700 -0.416 0.000 0.785 14 E N 3.820 124.034 120.200 0.024 0.000 2.452 14 E HA 0.262 4.692 4.350 0.134 0.000 0.261 14 E C -0.031 176.594 176.600 0.043 0.000 0.987 14 E CA 0.679 57.120 56.400 0.069 0.000 0.926 14 E CB -0.044 29.682 29.700 0.043 0.000 0.934 14 E HN 0.406 nan 8.360 nan 0.000 0.452 15 M N 1.058 120.699 119.600 0.068 0.000 0.000 15 M HA 0.342 4.902 4.480 0.134 0.000 0.000 15 M C -1.408 174.913 176.300 0.035 0.000 0.000 15 M CA -0.737 54.588 55.300 0.042 0.000 0.000 15 M CB 1.414 34.038 32.600 0.040 0.000 0.000 15 M HN 0.129 nan 8.290 nan 0.000 0.000 16 E N 2.422 122.628 120.200 0.010 0.000 2.249 16 E HA 0.669 5.100 4.350 0.134 0.000 0.280 16 E C -0.770 175.821 176.600 -0.014 0.000 1.016 16 E CA -0.561 55.833 56.400 -0.009 0.000 0.830 16 E CB 2.742 32.434 29.700 -0.013 0.000 1.081 16 E HN 0.648 nan 8.360 nan 0.000 0.395 17 V N -0.232 119.661 119.914 -0.035 0.000 3.007 17 V HA 0.599 4.800 4.120 0.134 0.000 0.311 17 V C -0.349 175.709 176.094 -0.059 0.000 1.120 17 V CA -0.803 61.475 62.300 -0.037 0.000 0.980 17 V CB 2.075 33.880 31.823 -0.029 0.000 1.033 17 V HN 0.506 nan 8.190 nan 0.000 0.429 18 T N 3.005 117.527 114.554 -0.052 0.000 2.771 18 T HA 0.725 5.155 4.350 0.134 0.000 0.281 18 T C 0.124 174.785 174.700 -0.064 0.000 0.982 18 T CA 0.148 62.208 62.100 -0.066 0.000 0.978 18 T CB 1.160 69.987 68.868 -0.069 0.000 0.930 18 T HN 1.317 nan 8.240 nan 0.000 0.447 19 T N -1.136 113.372 114.554 -0.076 0.000 2.926 19 T HA 0.398 4.828 4.350 0.134 0.000 0.289 19 T C 0.499 175.172 174.700 -0.046 0.000 1.054 19 T CA -0.884 61.179 62.100 -0.062 0.000 1.015 19 T CB 1.451 70.246 68.868 -0.121 0.000 1.167 19 T HN 0.427 nan 8.240 nan 0.000 0.526 20 D N -1.043 119.347 120.400 -0.016 0.000 2.371 20 D HA -0.040 4.680 4.640 0.134 0.000 0.234 20 D C 0.889 177.281 176.300 0.154 0.000 1.049 20 D CA 0.677 54.694 54.000 0.027 0.000 0.907 20 D CB -0.638 40.200 40.800 0.063 0.000 0.891 20 D HN 0.854 nan 8.370 nan 0.000 0.531 21 H N -1.321 117.706 119.070 -0.073 0.000 2.893 21 H HA 0.450 5.090 4.556 0.139 0.000 0.270 21 H C 0.829 176.106 175.328 -0.085 0.000 1.095 21 H CA -0.226 55.777 56.048 -0.074 0.000 1.186 21 H CB 1.280 30.994 29.762 -0.078 0.000 1.562 21 H HN 0.280 nan 8.280 nan 0.000 0.536 22 G N 0.562 109.374 108.800 0.020 0.000 2.361 22 G HA2 -0.055 3.985 3.960 0.134 0.000 0.331 22 G HA3 -0.055 3.985 3.960 0.134 0.000 0.331 22 G C -1.475 173.379 174.900 -0.076 0.000 1.324 22 G CA -0.849 44.230 45.100 -0.035 0.000 0.984 22 G HN 0.022 nan 8.290 nan 0.000 0.586 23 V N 1.035 120.902 119.914 -0.079 0.000 2.546 23 V HA 0.704 4.904 4.120 0.134 0.000 0.284 23 V C 0.853 176.869 176.094 -0.130 0.000 1.050 23 V CA 0.336 62.582 62.300 -0.090 0.000 0.981 23 V CB 0.764 32.552 31.823 -0.058 0.000 0.990 23 V HN 1.143 nan 8.190 nan 0.000 0.474 24 I N 1.089 121.562 120.570 -0.160 0.000 2.913 24 I HA 0.719 4.970 4.170 0.134 0.000 0.302 24 I C -1.026 175.008 176.117 -0.139 0.000 1.246 24 I CA -1.306 59.860 61.300 -0.223 0.000 1.010 24 I CB 2.345 40.032 38.000 -0.521 0.000 1.259 24 I HN 0.381 nan 8.210 nan 0.000 0.434 25 K N 4.415 124.758 120.400 -0.095 0.000 2.183 25 K HA 0.696 5.096 4.320 0.134 0.000 0.274 25 K C -1.468 175.105 176.600 -0.044 0.000 1.009 25 K CA -0.295 55.968 56.287 -0.039 0.000 0.888 25 K CB 1.163 33.657 32.500 -0.011 0.000 1.078 25 K HN 0.694 nan 8.250 nan 0.000 0.459 26 L N 6.659 127.890 121.223 0.013 0.000 2.334 26 L HA 0.493 4.914 4.340 0.134 0.000 0.276 26 L C -1.682 175.322 176.870 0.224 0.000 1.014 26 L CA -2.170 52.694 54.840 0.040 0.000 0.815 26 L CB 2.124 44.219 42.059 0.059 0.000 1.268 26 L HN 0.633 nan 8.230 nan 0.000 0.428 27 P HA 0.051 nan 4.420 nan 0.000 0.257 27 P C 0.166 177.545 177.300 0.131 0.000 1.281 27 P CA 0.146 63.376 63.100 0.217 0.000 0.826 27 P CB 0.301 32.236 31.700 0.392 0.000 1.237 28 D N -0.281 120.161 120.400 0.070 0.000 2.104 28 D HA -0.221 4.499 4.640 0.134 0.000 0.194 28 D C 1.851 178.125 176.300 -0.043 0.000 0.994 28 D CA 1.446 55.462 54.000 0.026 0.000 0.830 28 D CB -1.247 39.562 40.800 0.015 0.000 0.959 28 D HN 0.312 nan 8.370 nan 0.000 0.452 29 H N -1.039 117.892 119.070 -0.232 0.000 2.390 29 H HA -0.192 4.441 4.556 0.129 0.000 0.298 29 H C 1.517 176.560 175.328 -0.474 0.000 1.106 29 H CA 1.756 57.558 56.048 -0.411 0.000 1.297 29 H CB -0.166 29.213 29.762 -0.638 0.000 1.375 29 H HN 0.305 nan 8.280 nan 0.000 0.509 30 Y N -1.583 118.662 120.300 -0.092 0.000 2.262 30 Y HA -0.045 4.613 4.550 0.179 0.000 0.295 30 Y C 2.699 178.604 175.900 0.009 0.000 1.121 30 Y CA 0.666 58.738 58.100 -0.047 0.000 1.144 30 Y CB -0.284 38.197 38.460 0.035 0.000 1.043 30 Y HN 0.010 nan 8.280 nan 0.000 0.528 31 V N -0.287 119.726 119.914 0.166 0.000 2.231 31 V HA -0.361 3.840 4.120 0.134 0.000 0.250 31 V C 2.156 178.271 176.094 0.034 0.000 1.058 31 V CA 2.342 64.697 62.300 0.092 0.000 1.022 31 V CB -1.146 30.722 31.823 0.075 0.000 0.640 31 V HN 0.376 nan 8.190 nan 0.000 0.445 32 S N -0.702 114.988 115.700 -0.016 0.000 2.461 32 S HA -0.295 4.255 4.470 0.134 0.000 0.246 32 S C 1.659 176.223 174.600 -0.059 0.000 1.007 32 S CA 1.578 59.747 58.200 -0.051 0.000 0.976 32 S CB -0.389 62.750 63.200 -0.101 0.000 0.763 32 S HN 0.746 nan 8.310 nan 0.000 0.508 33 Q N -0.267 119.501 119.800 -0.052 0.000 2.219 33 Q HA 0.292 4.712 4.340 0.134 0.000 0.209 33 Q C 0.968 176.996 176.000 0.046 0.000 0.854 33 Q CA 0.040 55.827 55.803 -0.026 0.000 0.960 33 Q CB 0.574 29.282 28.738 -0.050 0.000 1.116 33 Q HN 0.513 nan 8.270 nan 0.000 0.500 34 G N 2.489 111.328 108.800 0.064 0.000 2.393 34 G HA2 -0.277 3.764 3.960 0.134 0.000 0.299 34 G HA3 -0.277 3.764 3.960 0.134 0.000 0.299 34 G C -0.295 174.709 174.900 0.172 0.000 0.990 34 G CA 0.605 45.767 45.100 0.104 0.000 1.118 34 G HN 0.043 nan 8.290 nan 0.000 0.513 35 K N -1.134 119.396 120.400 0.217 0.000 2.316 35 K HA 0.418 4.818 4.320 0.134 0.000 0.251 35 K C -0.164 176.657 176.600 0.369 0.000 0.934 35 K CA -0.910 55.561 56.287 0.306 0.000 0.802 35 K CB 1.471 34.143 32.500 0.286 0.000 1.171 35 K HN 0.154 nan 8.250 nan 0.000 0.426 36 W N 2.553 123.905 121.300 0.085 0.000 2.129 36 W HA 0.281 4.978 4.660 0.062 0.000 0.349 36 W C 0.452 176.980 176.519 0.016 0.000 1.279 36 W CA 0.027 57.389 57.345 0.028 0.000 1.306 36 W CB 0.134 29.590 29.460 -0.006 0.000 1.140 36 W HN 0.450 nan 8.180 nan 0.000 0.613 37 F N -1.036 118.880 119.950 -0.057 0.000 2.619 37 F HA 0.722 5.338 4.527 0.149 0.000 0.308 37 F C -1.530 174.148 175.800 -0.203 0.000 1.097 37 F CA -1.681 56.120 58.000 -0.331 0.000 0.953 37 F CB 0.643 39.084 39.000 -0.931 0.000 1.287 37 F HN -0.059 nan 8.300 nan 0.000 0.446 38 V N 4.263 124.122 119.914 -0.091 0.000 2.328 38 V HA 0.353 4.553 4.120 0.134 0.000 0.278 38 V C -0.398 175.663 176.094 -0.054 0.000 1.021 38 V CA -0.605 61.647 62.300 -0.080 0.000 0.838 38 V CB 1.340 33.106 31.823 -0.094 0.000 0.999 38 V HN 0.858 nan 8.190 nan 0.000 0.447 39 L N 7.475 128.715 121.223 0.027 0.000 2.257 39 L HA 0.643 5.063 4.340 0.134 0.000 0.290 39 L C -0.738 176.163 176.870 0.052 0.000 1.044 39 L CA -0.379 54.447 54.840 -0.025 0.000 0.810 39 L CB 0.450 42.578 42.059 0.116 0.000 1.193 39 L HN 0.684 nan 8.230 nan 0.000 0.425 40 F N 2.566 122.416 119.950 -0.168 0.000 2.508 40 F HA 0.795 5.353 4.527 0.051 0.000 0.325 40 F C -0.083 175.605 175.800 -0.187 0.000 1.090 40 F CA -0.788 57.098 58.000 -0.190 0.000 0.945 40 F CB 1.439 40.245 39.000 -0.322 0.000 1.156 40 F HN 0.373 nan 8.300 nan 0.000 0.463 41 S N 1.419 117.049 115.700 -0.116 0.000 2.607 41 S HA 0.646 5.197 4.470 0.134 0.000 0.303 41 S C -1.499 172.874 174.600 -0.378 0.000 1.086 41 S CA -0.636 57.479 58.200 -0.141 0.000 0.995 41 S CB 1.404 64.637 63.200 0.055 0.000 1.084 41 S HN 0.827 nan 8.310 nan 0.000 0.507 42 H N 0.771 119.955 119.070 0.190 0.000 2.856 42 H HA 0.339 4.975 4.556 0.135 0.000 0.355 42 H C -2.335 173.057 175.328 0.106 0.000 1.079 42 H CA -1.548 54.602 56.048 0.171 0.000 1.240 42 H CB 1.934 31.826 29.762 0.217 0.000 1.701 42 H HN 0.377 nan 8.280 nan 0.000 0.527 43 P HA -0.080 nan 4.420 nan 0.000 0.215 43 P C -0.107 177.161 177.300 -0.053 0.000 1.157 43 P CA 1.484 64.632 63.100 0.080 0.000 0.874 43 P CB 0.645 32.351 31.700 0.011 0.000 0.790 44 A N -2.006 120.712 122.820 -0.170 0.000 2.599 44 A HA 0.429 4.829 4.320 0.134 0.000 0.294 44 A C -1.502 175.747 177.584 -0.558 0.000 1.055 44 A CA -0.724 51.141 52.037 -0.287 0.000 0.683 44 A CB 0.346 19.042 19.000 -0.507 0.000 1.278 44 A HN -0.182 nan 8.150 nan 0.000 0.412 45 D N -0.143 119.869 120.400 -0.647 0.000 2.361 45 D HA 0.486 5.206 4.640 0.134 0.000 0.239 45 D C 0.305 175.784 176.300 -1.368 0.000 1.200 45 D CA 0.645 53.720 54.000 -1.541 0.000 0.915 45 D CB -0.183 40.144 40.800 -0.789 0.000 1.170 45 D HN 0.594 nan 8.370 nan 0.000 0.444 46 F N -1.791 116.898 119.950 -2.101 0.000 3.080 46 F HA -0.247 4.364 4.527 0.140 0.000 0.292 46 F C 0.412 175.767 175.800 -0.742 0.000 0.891 46 F CA 0.549 57.855 58.000 -1.156 0.000 1.086 46 F CB -1.987 36.582 39.000 -0.719 0.000 1.095 46 F HN 0.238 nan 8.300 nan 0.000 0.633 47 T N -2.346 111.843 114.554 -0.608 0.000 2.855 47 T HA 0.511 4.941 4.350 0.134 0.000 0.281 47 T C -1.198 173.417 174.700 -0.142 0.000 1.007 47 T CA -1.643 60.273 62.100 -0.306 0.000 1.009 47 T CB 2.624 71.314 68.868 -0.297 0.000 0.983 47 T HN -0.167 nan 8.240 nan 0.000 0.455 48 P HA -0.016 nan 4.420 nan 0.000 0.214 48 P C 1.035 178.361 177.300 0.043 0.000 1.162 48 P CA 0.366 63.468 63.100 0.002 0.000 0.874 48 P CB -0.152 31.545 31.700 -0.006 0.000 0.784 52 T N 1.646 116.285 114.554 0.141 0.000 2.720 52 T HA -0.133 4.298 4.350 0.134 0.000 0.268 52 T C 1.542 176.332 174.700 0.150 0.000 1.037 52 T CA 1.983 64.163 62.100 0.134 0.000 1.144 52 T CB -0.419 68.507 68.868 0.096 0.000 0.864 52 T HN 0.505 nan 8.240 nan 0.000 0.444 53 E N 0.205 120.519 120.200 0.189 0.000 2.051 53 E HA -0.043 4.388 4.350 0.134 0.000 0.192 53 E C 1.976 178.869 176.600 0.489 0.000 0.991 53 E CA 1.101 57.664 56.400 0.271 0.000 0.799 53 E CB -0.291 29.647 29.700 0.397 0.000 0.748 53 E HN 0.440 nan 8.360 nan 0.000 0.449 54 F N 0.823 120.907 119.950 0.224 0.000 2.095 54 F HA -0.200 4.406 4.527 0.132 0.000 0.298 54 F C 2.408 178.338 175.800 0.217 0.000 1.104 54 F CA 0.666 58.815 58.000 0.247 0.000 1.232 54 F CB -1.036 37.902 39.000 -0.103 0.000 0.987 54 F HN -0.133 nan 8.300 nan 0.000 0.475 55 V N -0.993 119.110 119.914 0.315 0.000 2.392 55 V HA -0.310 3.891 4.120 0.134 0.000 0.249 55 V C 2.592 178.785 176.094 0.165 0.000 1.059 55 V CA 2.057 64.474 62.300 0.194 0.000 1.051 55 V CB -1.008 30.906 31.823 0.152 0.000 0.658 55 V HN 0.425 nan 8.190 nan 0.000 0.455 56 S N -0.921 114.857 115.700 0.130 0.000 2.383 56 S HA -0.128 4.423 4.470 0.134 0.000 0.227 56 S C 1.868 176.465 174.600 -0.006 0.000 1.026 56 S CA 1.391 59.593 58.200 0.003 0.000 0.981 56 S CB -0.382 62.748 63.200 -0.118 0.000 0.818 56 S HN 0.528 nan 8.310 nan 0.000 0.472 57 F N 1.771 121.756 119.950 0.058 0.000 2.146 57 F HA 0.071 4.604 4.527 0.010 0.000 0.298 57 F C 2.669 178.616 175.800 0.245 0.000 1.096 57 F CA 0.918 58.946 58.000 0.047 0.000 1.275 57 F CB -0.584 38.270 39.000 -0.245 0.000 1.008 57 F HN 0.290 nan 8.300 nan 0.000 0.480 58 A N -0.029 123.080 122.820 0.481 0.000 1.908 58 A HA -0.248 4.152 4.320 0.134 0.000 0.218 58 A C 2.086 179.819 177.584 0.249 0.000 1.181 58 A CA 1.809 54.032 52.037 0.310 0.000 0.627 58 A CB -0.637 18.430 19.000 0.112 0.000 0.818 58 A HN 0.218 nan 8.150 nan 0.000 0.445 59 R N -0.581 120.032 120.500 0.189 0.000 2.120 59 R HA 0.002 4.423 4.340 0.134 0.000 0.234 59 R C 1.736 178.130 176.300 0.156 0.000 1.123 59 R CA 1.454 57.638 56.100 0.140 0.000 0.975 59 R CB -0.250 30.100 30.300 0.083 0.000 0.866 59 R HN 0.538 nan 8.270 nan 0.000 0.446 60 R N -1.405 119.216 120.500 0.202 0.000 2.427 60 R HA 0.073 4.493 4.340 0.134 0.000 0.262 60 R C 0.792 177.300 176.300 0.346 0.000 0.943 60 R CA -0.138 56.060 56.100 0.162 0.000 1.081 60 R CB 0.074 30.397 30.300 0.037 0.000 1.166 60 R HN 0.200 nan 8.270 nan 0.000 0.534 61 Y N 1.625 122.093 120.300 0.280 0.000 2.165 61 Y HA -0.256 4.369 4.550 0.125 0.000 0.286 61 Y C 1.943 177.987 175.900 0.241 0.000 1.155 61 Y CA 1.804 60.096 58.100 0.319 0.000 1.164 61 Y CB 0.213 38.825 38.460 0.253 0.000 0.978 61 Y HN -0.041 nan 8.280 nan 0.000 0.513 62 E N 0.169 120.448 120.200 0.132 0.000 2.107 62 E HA -0.140 4.291 4.350 0.134 0.000 0.191 62 E C 1.809 178.391 176.600 -0.029 0.000 0.982 62 E CA 1.313 57.715 56.400 0.005 0.000 0.809 62 E CB -0.360 29.389 29.700 0.082 0.000 0.756 62 E HN 0.448 nan 8.360 nan 0.000 0.459 63 D N -0.741 119.643 120.400 -0.026 0.000 2.149 63 D HA -0.158 4.563 4.640 0.134 0.000 0.198 63 D C 1.581 177.741 176.300 -0.233 0.000 0.990 63 D CA 0.841 54.764 54.000 -0.129 0.000 0.839 63 D CB -0.231 40.432 40.800 -0.227 0.000 0.948 63 D HN 0.223 nan 8.370 nan 0.000 0.460 64 F N 0.846 120.722 119.950 -0.123 0.000 2.146 64 F HA -0.135 4.459 4.527 0.112 0.000 0.298 64 F C 2.593 178.293 175.800 -0.166 0.000 1.096 64 F CA 0.654 58.567 58.000 -0.146 0.000 1.275 64 F CB -0.080 38.856 39.000 -0.107 0.000 1.008 64 F HN -0.130 nan 8.300 nan 0.000 0.480 65 Q N 0.423 120.186 119.800 -0.061 0.000 2.124 65 Q HA -0.153 4.267 4.340 0.134 0.000 0.202 65 Q C 2.206 178.178 176.000 -0.047 0.000 0.977 65 Q CA 1.298 57.041 55.803 -0.100 0.000 0.850 65 Q CB -0.643 27.976 28.738 -0.199 0.000 0.901 65 Q HN 0.438 nan 8.270 nan 0.000 0.429 66 R N 0.222 120.694 120.500 -0.046 0.000 2.105 66 R HA -0.039 4.381 4.340 0.134 0.000 0.239 66 R C 2.209 178.485 176.300 -0.040 0.000 1.135 66 R CA 0.879 56.960 56.100 -0.031 0.000 0.967 66 R CB -0.271 30.017 30.300 -0.020 0.000 0.861 66 R HN 0.213 nan 8.270 nan 0.000 0.442 67 L N -0.343 120.842 121.223 -0.065 0.000 2.599 67 L HA 0.137 4.557 4.340 0.134 0.000 0.230 67 L C 0.934 177.736 176.870 -0.115 0.000 1.141 67 L CA 0.380 55.154 54.840 -0.110 0.000 0.877 67 L CB -0.039 41.920 42.059 -0.167 0.000 1.009 67 L HN 0.460 nan 8.230 nan 0.000 0.447 68 G N 0.810 109.588 108.800 -0.036 0.000 2.225 68 G HA2 -0.225 3.815 3.960 0.134 0.000 0.264 68 G HA3 -0.225 3.815 3.960 0.134 0.000 0.264 68 G C -0.170 174.772 174.900 0.071 0.000 1.060 68 G CA 0.047 45.158 45.100 0.018 0.000 0.833 68 G HN 0.129 nan 8.290 nan 0.000 0.498 69 V N 0.731 120.693 119.914 0.081 0.000 2.444 69 V HA 0.476 4.677 4.120 0.134 0.000 0.294 69 V C -0.380 175.762 176.094 0.079 0.000 1.022 69 V CA -1.096 61.293 62.300 0.148 0.000 0.850 69 V CB 1.830 33.795 31.823 0.237 0.000 0.992 69 V HN 0.276 nan 8.190 nan 0.000 0.426 70 D N 3.966 124.389 120.400 0.039 0.000 2.253 70 D HA 0.595 5.316 4.640 0.134 0.000 0.249 70 D C -0.327 175.854 176.300 -0.198 0.000 1.049 70 D CA -0.156 53.828 54.000 -0.026 0.000 0.929 70 D CB 2.180 43.024 40.800 0.074 0.000 1.176 70 D HN 0.294 nan 8.370 nan 0.000 0.437 71 L N 1.511 122.612 121.223 -0.205 0.000 2.325 71 L HA 0.623 5.043 4.340 0.134 0.000 0.278 71 L C -0.110 176.526 176.870 -0.389 0.000 1.023 71 L CA -0.816 53.772 54.840 -0.420 0.000 0.811 71 L CB 1.759 43.402 42.059 -0.694 0.000 1.249 71 L HN 0.208 nan 8.230 nan 0.000 0.431 72 I N 0.923 121.155 120.570 -0.563 0.000 2.649 72 I HA 0.544 4.794 4.170 0.134 0.000 0.289 72 I C -0.071 175.461 176.117 -0.976 0.000 1.222 72 I CA -0.160 60.816 61.300 -0.539 0.000 1.046 72 I CB 1.820 39.615 38.000 -0.341 0.000 1.272 72 I HN 0.635 nan 8.210 nan 0.000 0.425 73 G N 6.893 115.149 108.800 -0.908 0.000 2.522 73 G HA2 0.615 4.656 3.960 0.134 0.000 0.304 73 G HA3 0.615 4.656 3.960 0.134 0.000 0.304 73 G C -1.484 173.206 174.900 -0.351 0.000 1.210 73 G CA -0.494 44.042 45.100 -0.941 0.000 0.960 73 G HN 0.479 nan 8.290 nan 0.000 0.497 74 L N 0.295 121.467 121.223 -0.085 0.000 2.543 74 L HA 0.679 5.100 4.340 0.134 0.000 0.265 74 L C -1.047 175.946 176.870 0.205 0.000 0.945 74 L CA -0.465 54.402 54.840 0.045 0.000 0.869 74 L CB 1.353 43.418 42.059 0.010 0.000 1.294 74 L HN 0.710 nan 8.230 nan 0.000 0.405 75 S N 3.502 119.340 115.700 0.230 0.000 2.541 75 S HA 0.667 5.218 4.470 0.134 0.000 0.271 75 S C -1.142 173.627 174.600 0.282 0.000 1.133 75 S CA -0.393 57.972 58.200 0.274 0.000 0.876 75 S CB 2.038 65.402 63.200 0.273 0.000 1.105 75 S HN 0.370 nan 8.310 nan 0.000 0.470 76 V N 4.668 124.718 119.914 0.227 0.000 2.276 76 V HA 0.496 4.697 4.120 0.134 0.000 0.249 76 V C -0.440 175.767 176.094 0.188 0.000 1.160 76 V CA 0.107 62.521 62.300 0.189 0.000 1.042 76 V CB -0.420 31.516 31.823 0.188 0.000 1.224 76 V HN 0.793 nan 8.190 nan 0.000 0.496 77 D N 0.975 121.483 120.400 0.180 0.000 2.766 77 D HA 0.195 4.916 4.640 0.134 0.000 0.244 77 D C -0.309 175.944 176.300 -0.079 0.000 1.198 77 D CA -0.246 53.828 54.000 0.123 0.000 0.739 77 D CB 2.298 43.221 40.800 0.205 0.000 1.379 77 D HN 0.480 nan 8.370 nan 0.000 0.437 78 S N -0.604 115.023 115.700 -0.121 0.000 2.608 78 S HA 0.160 4.710 4.470 0.134 0.000 0.261 78 S C 1.335 175.577 174.600 -0.595 0.000 1.314 78 S CA -0.413 57.640 58.200 -0.244 0.000 0.992 78 S CB 1.242 64.443 63.200 0.001 0.000 0.935 78 S HN 0.301 nan 8.310 nan 0.000 0.564 79 V N 0.920 120.457 119.914 -0.628 0.000 2.427 79 V HA -0.069 4.132 4.120 0.134 0.000 0.248 79 V C 1.774 177.610 176.094 -0.430 0.000 1.051 79 V CA 1.760 63.685 62.300 -0.625 0.000 1.048 79 V CB -1.124 30.319 31.823 -0.633 0.000 0.666 79 V HN 0.827 nan 8.190 nan 0.000 0.456 80 F N 0.321 120.255 119.950 -0.026 0.000 2.146 80 F HA -0.114 4.495 4.527 0.138 0.000 0.298 80 F C 2.703 178.572 175.800 0.115 0.000 1.096 80 F CA 1.548 59.579 58.000 0.051 0.000 1.275 80 F CB -0.922 38.104 39.000 0.045 0.000 1.008 80 F HN 0.071 nan 8.300 nan 0.000 0.480 81 S N -0.971 114.882 115.700 0.255 0.000 2.382 81 S HA -0.187 4.363 4.470 0.134 0.000 0.228 81 S C 1.738 176.550 174.600 0.354 0.000 1.027 81 S CA 1.193 59.586 58.200 0.321 0.000 0.991 81 S CB -0.468 62.895 63.200 0.270 0.000 0.823 81 S HN 0.360 nan 8.310 nan 0.000 0.469 82 H N 1.580 120.754 119.070 0.173 0.000 2.321 82 H HA 0.053 4.693 4.556 0.139 0.000 0.300 82 H C 2.095 177.507 175.328 0.140 0.000 1.087 82 H CA 1.074 57.236 56.048 0.190 0.000 1.319 82 H CB -0.740 29.085 29.762 0.105 0.000 1.379 82 H HN 0.362 nan 8.280 nan 0.000 0.501 83 I N 0.399 121.122 120.570 0.255 0.000 2.226 83 I HA -0.232 4.018 4.170 0.134 0.000 0.245 83 I C 2.189 178.442 176.117 0.226 0.000 1.100 83 I CA 1.102 62.513 61.300 0.184 0.000 1.374 83 I CB -0.204 37.891 38.000 0.157 0.000 1.057 83 I HN 0.090 nan 8.210 nan 0.000 0.413 84 K N 0.005 120.590 120.400 0.308 0.000 2.148 84 K HA -0.211 4.190 4.320 0.134 0.000 0.204 84 K C 1.769 178.656 176.600 0.478 0.000 1.050 84 K CA 1.188 57.721 56.287 0.411 0.000 0.942 84 K CB -0.518 32.285 32.500 0.505 0.000 0.724 84 K HN 0.442 nan 8.250 nan 0.000 0.446 85 W N 2.603 123.868 121.300 -0.059 0.000 2.379 85 W HA -0.079 4.661 4.660 0.133 0.000 0.307 85 W C 1.734 178.231 176.519 -0.037 0.000 1.200 85 W CA 1.131 58.161 57.345 -0.524 0.000 1.297 85 W CB -0.339 28.549 29.460 -0.953 0.000 1.140 85 W HN -0.052 nan 8.180 nan 0.000 0.507 86 K N 0.060 120.457 120.400 -0.005 0.000 2.074 86 K HA -0.260 4.141 4.320 0.134 0.000 0.209 86 K C 2.061 178.708 176.600 0.078 0.000 1.048 86 K CA 1.965 58.209 56.287 -0.073 0.000 0.926 86 K CB -0.531 31.908 32.500 -0.103 0.000 0.713 86 K HN 0.239 nan 8.250 nan 0.000 0.444 87 E N -0.170 120.132 120.200 0.169 0.000 2.085 87 E HA -0.231 4.199 4.350 0.134 0.000 0.194 87 E C 1.811 178.579 176.600 0.279 0.000 0.994 87 E CA 1.260 57.774 56.400 0.191 0.000 0.801 87 E CB -0.125 29.704 29.700 0.215 0.000 0.743 87 E HN 0.421 nan 8.360 nan 0.000 0.453 88 W N 1.006 122.456 121.300 0.249 0.000 2.358 88 W HA -0.157 4.581 4.660 0.131 0.000 0.303 88 W C 1.845 178.553 176.519 0.316 0.000 1.208 88 W CA 1.470 59.042 57.345 0.379 0.000 1.274 88 W CB -0.139 29.619 29.460 0.495 0.000 1.138 88 W HN 0.025 nan 8.180 nan 0.000 0.515 89 I N 0.390 121.278 120.570 0.531 0.000 2.179 89 I HA -0.313 3.937 4.170 0.134 0.000 0.242 89 I C 2.500 178.633 176.117 0.027 0.000 1.088 89 I CA 2.016 63.491 61.300 0.292 0.000 1.357 89 I CB -0.790 37.323 38.000 0.187 0.000 1.051 89 I HN 0.078 nan 8.210 nan 0.000 0.409 90 E N 1.102 121.308 120.200 0.010 0.000 2.077 90 E HA -0.290 4.140 4.350 0.134 0.000 0.193 90 E C 2.360 178.898 176.600 -0.104 0.000 0.989 90 E CA 1.262 57.635 56.400 -0.046 0.000 0.800 90 E CB 0.029 29.705 29.700 -0.039 0.000 0.746 90 E HN 0.295 nan 8.360 nan 0.000 0.452 91 R N -0.590 119.826 120.500 -0.140 0.000 2.066 91 R HA -0.130 4.290 4.340 0.134 0.000 0.232 91 R C 2.242 178.260 176.300 -0.470 0.000 1.131 91 R CA 1.787 57.712 56.100 -0.291 0.000 0.955 91 R CB -0.133 29.972 30.300 -0.326 0.000 0.851 91 R HN 0.342 nan 8.270 nan 0.000 0.432 92 H N -1.024 117.729 119.070 -0.529 0.000 2.520 92 H HA 0.101 4.737 4.556 0.133 0.000 0.279 92 H C 1.774 176.899 175.328 -0.339 0.000 0.990 92 H CA 1.190 56.888 56.048 -0.583 0.000 1.288 92 H CB 0.569 29.605 29.762 -1.209 0.000 1.446 92 H HN 0.275 nan 8.280 nan 0.000 0.538 93 I N -0.907 119.570 120.570 -0.154 0.000 4.035 93 I HA 0.117 4.368 4.170 0.134 0.000 0.321 93 I C 1.514 177.611 176.117 -0.033 0.000 1.289 93 I CA 0.595 61.874 61.300 -0.035 0.000 1.236 93 I CB 0.853 38.889 38.000 0.061 0.000 1.076 93 I HN 0.276 nan 8.210 nan 0.000 0.418 94 G N 1.681 110.443 108.800 -0.063 0.000 2.176 94 G HA2 -0.211 3.830 3.960 0.134 0.000 0.253 94 G HA3 -0.211 3.830 3.960 0.134 0.000 0.253 94 G C 0.162 175.042 174.900 -0.033 0.000 0.979 94 G CA 0.010 45.078 45.100 -0.053 0.000 0.641 94 G HN 0.155 nan 8.290 nan 0.000 0.530 95 V N 1.074 120.975 119.914 -0.022 0.000 2.417 95 V HA 0.550 4.751 4.120 0.134 0.000 0.291 95 V C 0.794 176.858 176.094 -0.050 0.000 1.024 95 V CA -0.935 61.353 62.300 -0.020 0.000 0.861 95 V CB 1.639 33.470 31.823 0.014 0.000 0.985 95 V HN 0.399 nan 8.190 nan 0.000 0.436 96 R N 4.447 124.901 120.500 -0.077 0.000 2.340 96 R HA 0.408 4.829 4.340 0.134 0.000 0.300 96 R C -0.799 175.373 176.300 -0.214 0.000 1.069 96 R CA -0.542 55.482 56.100 -0.126 0.000 0.984 96 R CB 0.583 30.814 30.300 -0.114 0.000 1.003 96 R HN 0.530 nan 8.270 nan 0.000 0.459 97 I N 8.042 128.422 120.570 -0.317 0.000 2.297 97 I HA 0.195 4.445 4.170 0.134 0.000 0.291 97 I C -1.484 174.233 176.117 -0.666 0.000 1.033 97 I CA -2.595 58.348 61.300 -0.595 0.000 1.253 97 I CB 1.210 38.784 38.000 -0.711 0.000 1.396 97 I HN 0.586 nan 8.210 nan 0.000 0.476 98 P HA 0.055 nan 4.420 nan 0.000 0.245 98 P C 0.028 177.110 177.300 -0.363 0.000 1.203 98 P CA 0.382 63.180 63.100 -0.503 0.000 0.792 98 P CB 0.141 31.463 31.700 -0.629 0.000 0.997 99 F N 0.709 120.493 119.950 -0.276 0.000 2.403 99 F HA 0.748 5.392 4.527 0.196 0.000 0.326 99 F C -2.503 172.981 175.800 -0.528 0.000 1.081 99 F CA -3.997 53.856 58.000 -0.245 0.000 1.041 99 F CB -0.860 38.032 39.000 -0.181 0.000 1.234 99 F HN -0.303 nan 8.300 nan 0.000 0.503 100 P HA 0.318 nan 4.420 nan 0.000 0.272 100 P C -0.775 176.329 177.300 -0.327 0.000 1.240 100 P CA -0.038 62.640 63.100 -0.703 0.000 0.791 100 P CB 1.503 32.875 31.700 -0.547 0.000 0.978 101 I N 1.339 121.745 120.570 -0.274 0.000 2.499 101 I HA 0.330 4.580 4.170 0.134 0.000 0.288 101 I C 0.498 176.610 176.117 -0.008 0.000 1.048 101 I CA -1.088 60.105 61.300 -0.177 0.000 1.062 101 I CB 1.744 39.590 38.000 -0.256 0.000 1.238 101 I HN 0.154 nan 8.210 nan 0.000 0.426 102 I N 5.152 125.714 120.570 -0.014 0.000 2.598 102 I HA 0.162 4.412 4.170 0.134 0.000 0.284 102 I C 0.801 177.070 176.117 0.253 0.000 1.140 102 I CA 0.160 61.493 61.300 0.055 0.000 1.420 102 I CB 0.760 38.764 38.000 0.008 0.000 1.387 102 I HN 0.629 nan 8.210 nan 0.000 0.553 103 A N 4.899 127.815 122.820 0.160 0.000 2.252 103 A HA 0.315 4.715 4.320 0.134 0.000 0.309 103 A C -0.114 177.496 177.584 0.043 0.000 1.285 103 A CA -0.320 51.754 52.037 0.062 0.000 0.900 103 A CB 0.279 19.145 19.000 -0.224 0.000 1.157 103 A HN 0.733 nan 8.150 nan 0.000 0.536 104 D N 3.208 123.660 120.400 0.087 0.000 2.963 104 D HA 0.250 4.971 4.640 0.134 0.000 0.361 104 D C -2.490 173.847 176.300 0.060 0.000 1.317 104 D CA -1.607 52.433 54.000 0.067 0.000 0.832 104 D CB 0.645 41.499 40.800 0.090 0.000 1.135 104 D HN 0.311 nan 8.370 nan 0.000 0.476 105 P HA 0.020 nan 4.420 nan 0.000 0.268 105 P C 0.260 177.582 177.300 0.036 0.000 1.204 105 P CA 0.447 63.570 63.100 0.039 0.000 0.768 105 P CB 1.417 33.130 31.700 0.023 0.000 0.842 106 Q N 1.631 121.454 119.800 0.038 0.000 3.367 106 Q HA -0.185 4.236 4.340 0.134 0.000 0.180 106 Q C 1.058 177.077 176.000 0.033 0.000 1.072 106 Q CA 1.207 57.027 55.803 0.029 0.000 1.061 106 Q CB -2.213 26.539 28.738 0.022 0.000 0.903 106 Q HN 0.900 nan 8.270 nan 0.000 1.058 107 G N 0.210 109.037 108.800 0.046 0.000 2.249 107 G HA2 -0.363 3.678 3.960 0.134 0.000 0.273 107 G HA3 -0.363 3.678 3.960 0.134 0.000 0.273 107 G C 0.452 175.376 174.900 0.040 0.000 1.036 107 G CA 1.285 46.417 45.100 0.053 0.000 0.824 107 G HN 0.388 nan 8.290 nan 0.000 0.504 108 T N -0.304 114.268 114.554 0.029 0.000 2.684 108 T HA -0.144 4.287 4.350 0.134 0.000 0.267 108 T C 2.636 177.345 174.700 0.015 0.000 1.036 108 T CA 1.802 63.912 62.100 0.018 0.000 1.148 108 T CB -0.135 68.740 68.868 0.011 0.000 0.863 108 T HN 0.347 nan 8.240 nan 0.000 0.436 109 V N 1.833 121.760 119.914 0.021 0.000 2.295 109 V HA -0.155 4.045 4.120 0.134 0.000 0.246 109 V C 2.940 179.047 176.094 0.022 0.000 1.049 109 V CA 1.606 63.915 62.300 0.015 0.000 1.024 109 V CB -1.375 30.465 31.823 0.030 0.000 0.648 109 V HN 0.533 nan 8.190 nan 0.000 0.447 110 A N 0.039 122.892 122.820 0.055 0.000 1.927 110 A HA -0.295 4.105 4.320 0.134 0.000 0.220 110 A C 2.404 180.037 177.584 0.082 0.000 1.185 110 A CA 2.314 54.403 52.037 0.087 0.000 0.639 110 A CB -0.537 18.526 19.000 0.104 0.000 0.820 110 A HN 0.534 nan 8.150 nan 0.000 0.451 111 R N -1.773 118.759 120.500 0.053 0.000 2.073 111 R HA -0.059 4.362 4.340 0.134 0.000 0.229 111 R C 2.418 178.733 176.300 0.024 0.000 1.120 111 R CA 1.205 57.331 56.100 0.045 0.000 0.967 111 R CB -0.280 30.036 30.300 0.027 0.000 0.862 111 R HN 0.393 nan 8.270 nan 0.000 0.436 112 R N 1.274 121.771 120.500 -0.005 0.000 2.139 112 R HA -0.089 4.332 4.340 0.134 0.000 0.243 112 R C 1.538 177.794 176.300 -0.074 0.000 1.145 112 R CA 1.463 57.535 56.100 -0.047 0.000 0.976 112 R CB -0.355 29.903 30.300 -0.070 0.000 0.866 112 R HN 0.230 nan 8.270 nan 0.000 0.449 113 L N -1.585 119.613 121.223 -0.042 0.000 2.640 113 L HA 0.321 4.741 4.340 0.134 0.000 0.230 113 L C 1.026 178.022 176.870 0.210 0.000 1.123 113 L CA 0.303 55.132 54.840 -0.018 0.000 0.900 113 L CB 0.265 42.235 42.059 -0.148 0.000 1.146 113 L HN 0.472 nan 8.230 nan 0.000 0.484 114 G N 0.725 109.623 108.800 0.164 0.000 2.143 114 G HA2 -0.293 3.747 3.960 0.134 0.000 0.248 114 G HA3 -0.293 3.747 3.960 0.134 0.000 0.248 114 G C 0.654 175.760 174.900 0.343 0.000 0.991 114 G CA 0.266 45.490 45.100 0.207 0.000 0.689 114 G HN 0.351 nan 8.290 nan 0.000 0.522 115 L N -0.462 120.953 121.223 0.319 0.000 2.599 115 L HA 0.319 4.740 4.340 0.134 0.000 0.230 115 L C 1.353 178.403 176.870 0.301 0.000 1.141 115 L CA 0.105 55.155 54.840 0.349 0.000 0.877 115 L CB 0.149 42.376 42.059 0.280 0.000 1.009 115 L HN 0.219 nan 8.230 nan 0.000 0.447 116 L N 0.328 121.702 121.223 0.251 0.000 2.389 116 L HA 0.169 4.589 4.340 0.134 0.000 0.265 116 L C 0.291 177.283 176.870 0.203 0.000 1.167 116 L CA -0.350 54.603 54.840 0.189 0.000 1.045 116 L CB -0.318 41.804 42.059 0.104 0.000 1.351 116 L HN 0.144 nan 8.230 nan 0.000 0.419 117 H N 0.554 119.660 119.070 0.061 0.000 2.294 117 H HA 0.329 4.969 4.556 0.139 0.000 0.318 117 H C 0.983 176.327 175.328 0.026 0.000 1.644 117 H CA 0.290 56.358 56.048 0.033 0.000 1.466 117 H CB 0.806 30.595 29.762 0.044 0.000 1.735 117 H HN 0.410 nan 8.280 nan 0.000 0.676 118 A N -0.229 122.671 122.820 0.134 0.000 1.997 118 A HA -0.016 4.385 4.320 0.134 0.000 0.212 118 A C 1.784 179.411 177.584 0.072 0.000 1.178 118 A CA 0.753 52.828 52.037 0.064 0.000 0.698 118 A CB -0.398 18.616 19.000 0.023 0.000 0.842 118 A HN 0.780 nan 8.150 nan 0.000 0.458 119 E N -0.069 120.189 120.200 0.096 0.000 2.267 119 E HA -0.042 4.388 4.350 0.134 0.000 0.197 119 E C 0.354 177.000 176.600 0.076 0.000 0.998 119 E CA 1.001 57.449 56.400 0.080 0.000 0.830 119 E CB -0.056 29.698 29.700 0.090 0.000 0.751 119 E HN 0.318 nan 8.360 nan 0.000 0.491 120 S N -1.396 114.354 115.700 0.083 0.000 2.605 120 S HA 0.495 5.045 4.470 0.134 0.000 0.279 120 S C -0.477 174.151 174.600 0.046 0.000 1.166 120 S CA -0.326 57.910 58.200 0.061 0.000 0.975 120 S CB 1.405 64.667 63.200 0.104 0.000 1.111 120 S HN 0.134 nan 8.310 nan 0.000 0.465 121 A N 3.462 126.285 122.820 0.006 0.000 2.278 121 A HA 0.298 4.699 4.320 0.134 0.000 0.212 121 A C 1.481 179.043 177.584 -0.037 0.000 1.213 121 A CA 0.908 52.945 52.037 -0.000 0.000 0.840 121 A CB -0.286 18.710 19.000 -0.007 0.000 0.866 121 A HN 0.709 nan 8.150 nan 0.000 0.489 122 T N -1.110 113.381 114.554 -0.105 0.000 3.019 122 T HA 0.190 4.621 4.350 0.134 0.000 0.247 122 T C 0.026 174.568 174.700 -0.263 0.000 0.992 122 T CA 0.191 62.142 62.100 -0.248 0.000 1.036 122 T CB 0.027 68.653 68.868 -0.404 0.000 1.063 122 T HN 0.516 nan 8.240 nan 0.000 0.476 123 H N 2.396 121.499 119.070 0.055 0.000 2.505 123 H HA 0.349 4.985 4.556 0.133 0.000 0.338 123 H C 0.108 175.484 175.328 0.080 0.000 1.057 123 H CA -0.630 55.456 56.048 0.062 0.000 1.202 123 H CB 0.910 30.702 29.762 0.049 0.000 1.466 123 H HN 0.269 nan 8.280 nan 0.000 0.499 124 T N 0.102 114.779 114.554 0.204 0.000 2.923 124 T HA 0.096 4.527 4.350 0.134 0.000 0.304 124 T C 1.049 175.836 174.700 0.145 0.000 1.044 124 T CA -0.684 61.517 62.100 0.168 0.000 1.141 124 T CB -0.231 68.732 68.868 0.159 0.000 1.023 124 T HN 0.349 nan 8.240 nan 0.000 0.533 125 V N 1.872 121.853 119.914 0.110 0.000 3.367 125 V HA 0.111 4.311 4.120 0.134 0.000 0.304 125 V C 1.318 177.448 176.094 0.060 0.000 1.131 125 V CA -0.539 61.793 62.300 0.053 0.000 1.233 125 V CB -0.376 31.367 31.823 -0.133 0.000 1.021 125 V HN 1.087 nan 8.190 nan 0.000 0.497 126 R N 1.582 122.119 120.500 0.061 0.000 2.608 126 R HA 0.507 4.928 4.340 0.134 0.000 0.277 126 R C 0.038 176.327 176.300 -0.019 0.000 1.341 126 R CA 0.097 56.218 56.100 0.035 0.000 1.199 126 R CB -0.133 30.206 30.300 0.064 0.000 1.156 126 R HN 0.943 nan 8.270 nan 0.000 0.558 127 G N 1.508 110.260 108.800 -0.079 0.000 2.389 127 G HA2 0.503 4.544 3.960 0.134 0.000 0.328 127 G HA3 0.503 4.544 3.960 0.134 0.000 0.328 127 G C -1.069 173.697 174.900 -0.224 0.000 1.133 127 G CA -0.665 44.234 45.100 -0.334 0.000 0.891 127 G HN 0.319 nan 8.290 nan 0.000 0.485 128 V N 1.209 120.877 119.914 -0.410 0.000 2.531 128 V HA 0.510 4.711 4.120 0.134 0.000 0.301 128 V C -1.198 174.682 176.094 -0.357 0.000 1.034 128 V CA -0.668 61.532 62.300 -0.166 0.000 0.865 128 V CB 1.392 33.173 31.823 -0.069 0.000 0.995 128 V HN 0.573 nan 8.190 nan 0.000 0.424 129 F N 4.574 124.499 119.950 -0.041 0.000 2.449 129 F HA 0.619 5.207 4.527 0.103 0.000 0.342 129 F C 0.132 175.871 175.800 -0.101 0.000 1.127 129 F CA -0.696 57.288 58.000 -0.026 0.000 0.975 129 F CB 1.449 40.511 39.000 0.103 0.000 1.146 129 F HN 0.234 nan 8.300 nan 0.000 0.444 130 I N 4.330 124.924 120.570 0.041 0.000 2.331 130 I HA 0.473 4.724 4.170 0.134 0.000 0.292 130 I C -0.815 175.232 176.117 -0.117 0.000 0.998 130 I CA -0.780 60.520 61.300 0.001 0.000 1.267 130 I CB 1.316 39.384 38.000 0.113 0.000 1.386 130 I HN 0.205 nan 8.210 nan 0.000 0.476 131 V N 5.310 125.001 119.914 -0.372 0.000 2.525 131 V HA 0.221 4.421 4.120 0.134 0.000 0.299 131 V C -0.395 175.272 176.094 -0.711 0.000 1.034 131 V CA -0.835 61.087 62.300 -0.630 0.000 0.863 131 V CB 1.825 32.897 31.823 -1.253 0.000 0.999 131 V HN 0.804 nan 8.190 nan 0.000 0.423 132 D N 4.404 124.234 120.400 -0.949 0.000 2.447 132 D HA 0.371 5.092 4.640 0.134 0.000 0.265 132 D C 1.118 176.886 176.300 -0.886 0.000 1.250 132 D CA -0.044 52.909 54.000 -1.746 0.000 1.046 132 D CB 1.201 40.878 40.800 -1.871 0.000 1.095 132 D HN 0.515 nan 8.370 nan 0.000 0.555 133 A N -0.738 121.612 122.820 -0.783 0.000 2.239 133 A HA -0.011 4.390 4.320 0.134 0.000 0.209 133 A C 1.601 179.118 177.584 -0.113 0.000 1.171 133 A CA 0.325 52.245 52.037 -0.195 0.000 0.768 133 A CB -0.568 18.455 19.000 0.038 0.000 0.790 133 A HN 0.492 nan 8.150 nan 0.000 0.478 134 R N -1.472 118.920 120.500 -0.180 0.000 2.397 134 R HA 0.273 4.693 4.340 0.134 0.000 0.241 134 R C 1.066 177.332 176.300 -0.057 0.000 0.914 134 R CA 0.455 56.502 56.100 -0.087 0.000 1.071 134 R CB 0.288 30.536 30.300 -0.086 0.000 1.116 134 R HN 0.561 nan 8.270 nan 0.000 0.524 135 G N 1.145 109.898 108.800 -0.079 0.000 2.136 135 G HA2 -0.243 3.798 3.960 0.134 0.000 0.242 135 G HA3 -0.243 3.798 3.960 0.134 0.000 0.242 135 G C 0.064 174.960 174.900 -0.007 0.000 0.989 135 G CA 0.009 45.117 45.100 0.014 0.000 0.682 135 G HN 0.128 nan 8.290 nan 0.000 0.522 136 V N 1.474 121.317 119.914 -0.118 0.000 2.481 136 V HA 0.490 4.691 4.120 0.134 0.000 0.286 136 V C 1.134 177.157 176.094 -0.119 0.000 1.042 136 V CA -0.772 61.475 62.300 -0.087 0.000 0.928 136 V CB 1.670 33.433 31.823 -0.100 0.000 0.986 136 V HN 0.305 nan 8.190 nan 0.000 0.462 137 I N 6.012 126.581 120.570 -0.001 0.000 2.505 137 I HA 0.203 4.453 4.170 0.134 0.000 0.287 137 I C 1.208 177.324 176.117 -0.003 0.000 1.104 137 I CA -0.086 61.239 61.300 0.042 0.000 1.387 137 I CB 0.473 38.581 38.000 0.179 0.000 1.404 137 I HN 0.609 nan 8.210 nan 0.000 0.528 138 R N 3.389 123.870 120.500 -0.032 0.000 2.225 138 R HA 0.289 4.709 4.340 0.134 0.000 0.194 138 R C 0.005 176.329 176.300 0.040 0.000 0.957 138 R CA 0.406 56.503 56.100 -0.005 0.000 1.042 138 R CB 0.291 30.587 30.300 -0.008 0.000 1.004 138 R HN 0.540 nan 8.270 nan 0.000 0.509 139 T N 0.501 115.078 114.554 0.039 0.000 2.957 139 T HA 0.532 4.962 4.350 0.134 0.000 0.336 139 T C -1.002 173.673 174.700 -0.042 0.000 1.462 139 T CA -0.559 61.554 62.100 0.023 0.000 1.073 139 T CB 2.436 71.331 68.868 0.047 0.000 1.319 139 T HN -0.127 nan 8.240 nan 0.000 0.485 140 M N 2.776 122.317 119.600 -0.097 0.000 2.324 140 M HA 0.592 5.152 4.480 0.134 0.000 0.288 140 M C -1.668 174.484 176.300 -0.247 0.000 1.097 140 M CA -0.602 54.507 55.300 -0.317 0.000 0.928 140 M CB 2.208 34.636 32.600 -0.287 0.000 1.648 140 M HN 0.314 nan 8.290 nan 0.000 0.460 141 L N 2.898 123.870 121.223 -0.417 0.000 2.385 141 L HA 0.586 5.006 4.340 0.134 0.000 0.273 141 L C -1.659 174.951 176.870 -0.433 0.000 0.990 141 L CA -0.770 53.960 54.840 -0.184 0.000 0.821 141 L CB 1.734 43.827 42.059 0.057 0.000 1.279 141 L HN 0.593 nan 8.230 nan 0.000 0.412 142 Y N 1.875 122.207 120.300 0.054 0.000 2.555 142 Y HA 0.458 5.110 4.550 0.170 0.000 0.326 142 Y C -0.499 175.452 175.900 0.085 0.000 0.984 142 Y CA -0.663 57.453 58.100 0.027 0.000 1.298 142 Y CB 0.764 39.183 38.460 -0.069 0.000 1.094 142 Y HN 0.313 nan 8.280 nan 0.000 0.500 143 Y N 4.532 124.852 120.300 0.034 0.000 2.354 143 Y HA 0.420 5.057 4.550 0.145 0.000 0.322 143 Y C -1.882 174.048 175.900 0.050 0.000 1.253 143 Y CA -2.575 55.549 58.100 0.040 0.000 1.272 143 Y CB 0.734 39.206 38.460 0.021 0.000 1.255 143 Y HN 0.354 nan 8.280 nan 0.000 0.500 144 P HA 0.067 nan 4.420 nan 0.000 0.276 144 P C 0.197 177.576 177.300 0.133 0.000 1.252 144 P CA -0.322 62.851 63.100 0.121 0.000 0.802 144 P CB 0.772 32.522 31.700 0.082 0.000 1.035 145 M N 0.044 119.707 119.600 0.105 0.000 2.557 145 M HA -0.064 4.496 4.480 0.134 0.000 0.259 145 M C 1.278 177.630 176.300 0.085 0.000 1.086 145 M CA 1.496 56.855 55.300 0.097 0.000 1.096 145 M CB -0.709 31.945 32.600 0.090 0.000 1.424 145 M HN 0.181 nan 8.290 nan 0.000 0.488 146 E N 1.301 121.550 120.200 0.081 0.000 2.478 146 E HA 0.088 4.518 4.350 0.134 0.000 0.194 146 E C 0.321 176.970 176.600 0.081 0.000 1.045 146 E CA 0.168 56.609 56.400 0.068 0.000 0.868 146 E CB 0.083 29.815 29.700 0.052 0.000 0.885 146 E HN 0.634 nan 8.360 nan 0.000 0.505 147 L N 1.785 123.078 121.223 0.117 0.000 2.342 147 L HA 0.509 4.929 4.340 0.134 0.000 0.276 147 L C -0.006 176.959 176.870 0.157 0.000 0.997 147 L CA -0.638 54.289 54.840 0.144 0.000 0.838 147 L CB 1.457 43.627 42.059 0.185 0.000 1.224 147 L HN 0.041 nan 8.230 nan 0.000 0.416 148 G N 4.539 113.394 108.800 0.093 0.000 2.414 148 G HA2 0.120 4.160 3.960 0.134 0.000 0.236 148 G HA3 0.120 4.160 3.960 0.134 0.000 0.236 148 G C 0.137 174.999 174.900 -0.062 0.000 1.293 148 G CA -0.357 44.762 45.100 0.031 0.000 0.869 148 G HN 0.724 nan 8.290 nan 0.000 0.556 149 R N -0.217 120.127 120.500 -0.262 0.000 2.827 149 R HA 0.207 4.627 4.340 0.134 0.000 0.269 149 R C -0.315 175.794 176.300 -0.317 0.000 1.048 149 R CA -0.546 55.213 56.100 -0.568 0.000 1.173 149 R CB 0.422 30.364 30.300 -0.596 0.000 1.070 149 R HN 0.339 nan 8.270 nan 0.000 0.498 150 L N 2.238 123.289 121.223 -0.288 0.000 2.301 150 L HA 0.155 4.575 4.340 0.134 0.000 0.278 150 L C 0.446 177.170 176.870 -0.244 0.000 1.022 150 L CA 0.032 54.768 54.840 -0.173 0.000 0.854 150 L CB 1.641 43.674 42.059 -0.042 0.000 1.226 150 L HN 0.513 nan 8.230 nan 0.000 0.429 151 V N 3.098 122.797 119.914 -0.358 0.000 2.515 151 V HA -0.160 4.041 4.120 0.134 0.000 0.250 151 V C 1.652 177.566 176.094 -0.300 0.000 1.058 151 V CA 1.597 63.608 62.300 -0.481 0.000 1.064 151 V CB -0.649 30.702 31.823 -0.787 0.000 0.675 151 V HN 0.731 nan 8.190 nan 0.000 0.461 152 D N 0.180 120.437 120.400 -0.239 0.000 2.182 152 D HA -0.202 4.519 4.640 0.134 0.000 0.201 152 D C 2.185 178.397 176.300 -0.148 0.000 0.986 152 D CA 1.586 55.461 54.000 -0.210 0.000 0.847 152 D CB -0.011 40.734 40.800 -0.091 0.000 0.942 152 D HN 0.561 nan 8.370 nan 0.000 0.467 153 E N 0.962 121.112 120.200 -0.083 0.000 2.150 153 E HA -0.116 4.314 4.350 0.134 0.000 0.193 153 E C 2.088 178.672 176.600 -0.026 0.000 0.985 153 E CA 0.632 57.020 56.400 -0.021 0.000 0.814 153 E CB -0.357 29.356 29.700 0.022 0.000 0.752 153 E HN 0.295 nan 8.360 nan 0.000 0.466 154 I N 0.160 120.700 120.570 -0.050 0.000 2.226 154 I HA -0.267 3.983 4.170 0.134 0.000 0.245 154 I C 2.318 178.411 176.117 -0.041 0.000 1.100 154 I CA 0.864 62.178 61.300 0.024 0.000 1.374 154 I CB -0.288 37.795 38.000 0.138 0.000 1.057 154 I HN 0.152 nan 8.210 nan 0.000 0.413 155 L N 0.186 121.224 121.223 -0.308 0.000 2.013 155 L HA -0.289 4.131 4.340 0.134 0.000 0.212 155 L C 2.816 179.474 176.870 -0.354 0.000 1.073 155 L CA 1.579 55.997 54.840 -0.702 0.000 0.753 155 L CB -0.622 40.555 42.059 -1.469 0.000 0.890 155 L HN 0.235 nan 8.230 nan 0.000 0.432 156 R N 0.371 120.813 120.500 -0.097 0.000 2.081 156 R HA -0.170 4.251 4.340 0.134 0.000 0.235 156 R C 2.329 178.707 176.300 0.130 0.000 1.131 156 R CA 1.577 57.795 56.100 0.196 0.000 0.960 156 R CB -0.266 30.157 30.300 0.205 0.000 0.856 156 R HN 0.298 nan 8.270 nan 0.000 0.436 157 I N 0.112 120.721 120.570 0.064 0.000 2.179 157 I HA -0.282 3.969 4.170 0.134 0.000 0.242 157 I C 2.254 178.389 176.117 0.030 0.000 1.088 157 I CA 1.092 62.431 61.300 0.064 0.000 1.357 157 I CB -0.120 37.925 38.000 0.074 0.000 1.051 157 I HN 0.024 nan 8.210 nan 0.000 0.409 158 V N 0.744 120.642 119.914 -0.027 0.000 2.307 158 V HA -0.284 3.917 4.120 0.134 0.000 0.245 158 V C 2.485 178.431 176.094 -0.247 0.000 1.045 158 V CA 2.004 64.190 62.300 -0.190 0.000 1.024 158 V CB -0.664 31.015 31.823 -0.241 0.000 0.651 158 V HN 0.359 nan 8.190 nan 0.000 0.449 159 K N 1.411 121.752 120.400 -0.097 0.000 1.991 159 K HA -0.173 4.228 4.320 0.134 0.000 0.212 159 K C 2.111 178.697 176.600 -0.025 0.000 1.049 159 K CA 2.138 58.417 56.287 -0.013 0.000 0.932 159 K CB -0.994 31.640 32.500 0.224 0.000 0.717 159 K HN 0.332 nan 8.250 nan 0.000 0.441 160 A N 0.467 123.303 122.820 0.025 0.000 1.917 160 A HA -0.172 4.229 4.320 0.134 0.000 0.219 160 A C 2.173 179.661 177.584 -0.161 0.000 1.182 160 A CA 1.895 53.843 52.037 -0.149 0.000 0.633 160 A CB -0.796 18.178 19.000 -0.043 0.000 0.819 160 A HN 0.385 nan 8.150 nan 0.000 0.448 161 L N -0.554 120.630 121.223 -0.065 0.000 2.072 161 L HA -0.037 4.384 4.340 0.134 0.000 0.205 161 L C 2.224 179.111 176.870 0.028 0.000 1.079 161 L CA 2.023 56.873 54.840 0.017 0.000 0.752 161 L CB -0.619 41.528 42.059 0.146 0.000 0.906 161 L HN 0.351 nan 8.230 nan 0.000 0.436 162 K N -0.964 119.381 120.400 -0.093 0.000 2.097 162 K HA -0.150 4.251 4.320 0.134 0.000 0.206 162 K C 2.078 178.656 176.600 -0.037 0.000 1.049 162 K CA 1.320 57.567 56.287 -0.066 0.000 0.933 162 K CB -0.224 32.133 32.500 -0.238 0.000 0.717 162 K HN 0.277 nan 8.250 nan 0.000 0.442 163 L N 0.024 121.194 121.223 -0.088 0.000 1.994 163 L HA -0.170 4.251 4.340 0.134 0.000 0.208 163 L C 2.543 179.345 176.870 -0.113 0.000 1.071 163 L CA 1.565 56.341 54.840 -0.107 0.000 0.745 163 L CB -1.038 40.903 42.059 -0.198 0.000 0.892 163 L HN 0.390 nan 8.230 nan 0.000 0.431 164 G N -0.104 108.606 108.800 -0.150 0.000 2.529 164 G HA2 -0.342 3.699 3.960 0.134 0.000 0.219 164 G HA3 -0.342 3.699 3.960 0.134 0.000 0.219 164 G C 1.095 175.971 174.900 -0.041 0.000 1.177 164 G CA 1.304 46.336 45.100 -0.114 0.000 0.773 164 G HN 0.336 nan 8.290 nan 0.000 0.573 165 D N 0.516 120.920 120.400 0.007 0.000 2.104 165 D HA -0.142 4.579 4.640 0.134 0.000 0.194 165 D C 2.971 179.291 176.300 0.033 0.000 0.994 165 D CA 1.848 55.874 54.000 0.043 0.000 0.830 165 D CB -0.563 40.303 40.800 0.111 0.000 0.959 165 D HN 0.485 nan 8.370 nan 0.000 0.452 166 S N -0.585 115.131 115.700 0.027 0.000 2.461 166 S HA -0.046 4.505 4.470 0.134 0.000 0.228 166 S C 1.492 176.101 174.600 0.016 0.000 1.005 166 S CA 0.315 58.531 58.200 0.027 0.000 0.942 166 S CB 0.054 63.269 63.200 0.026 0.000 0.776 166 S HN 0.047 nan 8.310 nan 0.000 0.514 167 L N 1.120 122.343 121.223 -0.000 0.000 2.693 167 L HA 0.466 4.887 4.340 0.134 0.000 0.235 167 L C 0.901 177.772 176.870 0.002 0.000 1.127 167 L CA 0.079 54.920 54.840 0.002 0.000 0.914 167 L CB -0.944 41.107 42.059 -0.014 0.000 1.193 167 L HN 0.313 nan 8.230 nan 0.000 0.502 168 K N 1.424 121.824 120.400 0.000 0.000 3.278 168 K HA -0.218 4.183 4.320 0.134 0.000 0.270 168 K C -0.485 176.100 176.600 -0.024 0.000 0.955 168 K CA 0.434 56.719 56.287 -0.003 0.000 0.723 168 K CB -0.403 32.105 32.500 0.013 0.000 1.382 168 K HN 0.136 nan 8.250 nan 0.000 0.461 169 R N -0.573 119.897 120.500 -0.049 0.000 2.837 169 R HA 0.619 5.040 4.340 0.134 0.000 0.271 169 R C -0.568 175.668 176.300 -0.105 0.000 0.993 169 R CA -0.235 55.818 56.100 -0.079 0.000 0.931 169 R CB 1.902 32.147 30.300 -0.092 0.000 1.206 169 R HN 0.267 nan 8.270 nan 0.000 0.474 170 A N 1.060 123.810 122.820 -0.117 0.000 2.294 170 A HA 0.698 5.098 4.320 0.134 0.000 0.330 170 A C -0.651 176.822 177.584 -0.187 0.000 1.133 170 A CA -0.585 51.373 52.037 -0.131 0.000 0.836 170 A CB 1.229 20.163 19.000 -0.109 0.000 1.190 170 A HN 0.307 nan 8.150 nan 0.000 0.492 171 V N 3.100 122.896 119.914 -0.197 0.000 2.409 171 V HA 0.444 4.645 4.120 0.134 0.000 0.291 171 V C -2.017 174.004 176.094 -0.121 0.000 1.020 171 V CA -1.138 61.002 62.300 -0.267 0.000 0.848 171 V CB 1.210 32.828 31.823 -0.341 0.000 0.990 171 V HN 0.923 nan 8.190 nan 0.000 0.430 172 P HA 0.411 nan 4.420 nan 0.000 0.276 172 P C -0.287 177.054 177.300 0.068 0.000 1.261 172 P CA -0.368 62.727 63.100 -0.008 0.000 0.800 172 P CB 0.853 32.557 31.700 0.008 0.000 1.066 173 A N 0.954 123.802 122.820 0.046 0.000 2.555 173 A HA 0.047 4.448 4.320 0.134 0.000 0.233 173 A C 0.742 178.380 177.584 0.089 0.000 1.060 173 A CA 0.563 52.635 52.037 0.059 0.000 0.759 173 A CB -0.951 18.071 19.000 0.035 0.000 0.995 173 A HN 0.753 nan 8.150 nan 0.000 0.506 174 D N -1.159 119.295 120.400 0.089 0.000 3.039 174 D HA -0.197 4.523 4.640 0.134 0.000 0.222 174 D C -0.197 176.165 176.300 0.104 0.000 1.179 174 D CA 1.614 55.660 54.000 0.075 0.000 0.880 174 D CB -1.814 39.004 40.800 0.029 0.000 1.115 174 D HN 0.771 nan 8.370 nan 0.000 0.416 175 W N 2.747 124.034 121.300 -0.021 0.000 2.223 175 W HA 0.169 4.905 4.660 0.126 0.000 0.334 175 W C -1.475 175.031 176.519 -0.020 0.000 1.334 175 W CA -0.880 56.450 57.345 -0.024 0.000 1.246 175 W CB 0.592 30.038 29.460 -0.023 0.000 1.184 175 W HN -0.117 nan 8.180 nan 0.000 0.563 176 P HA 0.054 nan 4.420 nan 0.000 0.254 176 P C -0.443 176.488 177.300 -0.614 0.000 1.494 176 P CA 0.414 62.604 63.100 -1.517 0.000 0.961 176 P CB 0.300 30.964 31.700 -1.726 0.000 1.493 177 N N 0.744 119.258 118.700 -0.311 0.000 2.458 177 N HA 0.046 4.867 4.740 0.134 0.000 0.274 177 N C 0.172 175.633 175.510 -0.082 0.000 1.242 177 N CA -0.136 52.812 53.050 -0.169 0.000 0.904 177 N CB -0.260 38.148 38.487 -0.132 0.000 1.206 177 N HN 0.256 nan 8.380 nan 0.000 0.510 178 N N 1.128 119.799 118.700 -0.048 0.000 2.492 178 N HA -0.033 4.787 4.740 0.134 0.000 0.262 178 N C 0.514 176.000 175.510 -0.040 0.000 1.202 178 N CA 0.321 53.365 53.050 -0.010 0.000 0.926 178 N CB 1.129 39.633 38.487 0.029 0.000 1.078 178 N HN 0.110 nan 8.380 nan 0.000 0.454 179 E N 2.769 122.949 120.200 -0.033 0.000 2.268 179 E HA -0.063 4.368 4.350 0.134 0.000 0.195 179 E C 1.357 177.919 176.600 -0.063 0.000 0.995 179 E CA 1.001 57.377 56.400 -0.041 0.000 0.836 179 E CB 0.205 29.888 29.700 -0.029 0.000 0.763 179 E HN 0.665 nan 8.360 nan 0.000 0.491 180 I N 0.219 120.737 120.570 -0.086 0.000 2.429 180 I HA -0.058 4.193 4.170 0.134 0.000 0.247 180 I C 2.022 177.996 176.117 -0.238 0.000 1.099 180 I CA 0.863 62.069 61.300 -0.157 0.000 1.422 180 I CB 0.040 37.932 38.000 -0.180 0.000 1.112 180 I HN 0.110 nan 8.210 nan 0.000 0.430 181 I N -2.379 118.024 120.570 -0.279 0.000 4.147 181 I HA 0.545 4.795 4.170 0.134 0.000 0.329 181 I C 1.214 177.264 176.117 -0.111 0.000 1.424 181 I CA 0.055 61.125 61.300 -0.383 0.000 1.127 181 I CB 0.232 37.635 38.000 -0.994 0.000 1.128 181 I HN 0.255 nan 8.210 nan 0.000 0.417 182 G N 3.816 112.578 108.800 -0.064 0.000 2.646 182 G HA2 -0.429 3.612 3.960 0.134 0.000 0.324 182 G HA3 -0.429 3.612 3.960 0.134 0.000 0.324 182 G C 0.877 175.760 174.900 -0.030 0.000 1.195 182 G CA 1.031 46.106 45.100 -0.041 0.000 0.976 182 G HN 0.682 nan 8.290 nan 0.000 0.546 183 E N 2.880 123.083 120.200 0.005 0.000 2.474 183 E HA 0.349 4.780 4.350 0.134 0.000 0.195 183 E C 1.314 178.185 176.600 0.452 0.000 1.039 183 E CA 0.932 57.367 56.400 0.059 0.000 0.881 183 E CB -0.760 28.901 29.700 -0.065 0.000 0.970 183 E HN 1.121 nan 8.360 nan 0.000 0.486 184 G N 1.086 110.082 108.800 0.326 0.000 2.664 184 G HA2 0.404 4.444 3.960 0.134 0.000 0.242 184 G HA3 0.404 4.444 3.960 0.134 0.000 0.242 184 G C -0.499 174.588 174.900 0.312 0.000 1.225 184 G CA -0.381 44.954 45.100 0.392 0.000 0.849 184 G HN 0.181 nan 8.290 nan 0.000 0.581 185 L N -0.031 121.343 121.223 0.250 0.000 2.370 185 L HA 0.478 4.898 4.340 0.134 0.000 0.266 185 L C -0.270 176.656 176.870 0.094 0.000 1.002 185 L CA -0.856 54.012 54.840 0.046 0.000 0.818 185 L CB 2.330 44.353 42.059 -0.061 0.000 1.325 185 L HN 0.338 nan 8.230 nan 0.000 0.418 186 I N 1.807 122.364 120.570 -0.021 0.000 2.396 186 I HA 0.225 4.475 4.170 0.134 0.000 0.292 186 I C -0.171 175.897 176.117 -0.082 0.000 0.999 186 I CA -0.591 60.689 61.300 -0.033 0.000 1.310 186 I CB 1.793 39.693 38.000 -0.167 0.000 1.404 186 I HN 0.176 nan 8.210 nan 0.000 0.496 187 V N 8.308 128.148 119.914 -0.124 0.000 2.530 187 V HA 0.179 4.379 4.120 0.134 0.000 0.282 187 V C -2.029 173.998 176.094 -0.111 0.000 1.048 187 V CA -1.561 60.618 62.300 -0.202 0.000 0.997 187 V CB 0.574 32.109 31.823 -0.480 0.000 0.987 187 V HN 0.598 nan 8.190 nan 0.000 0.477 188 P HA 0.115 nan 4.420 nan 0.000 0.265 188 P C -2.384 174.933 177.300 0.029 0.000 1.193 188 P CA -0.759 62.329 63.100 -0.021 0.000 0.765 188 P CB -0.278 31.419 31.700 -0.005 0.000 0.823 189 P HA 0.139 nan 4.420 nan 0.000 0.266 189 P C -2.489 174.938 177.300 0.213 0.000 1.195 189 P CA -1.111 62.090 63.100 0.170 0.000 0.768 189 P CB -0.641 31.165 31.700 0.177 0.000 0.838 190 P HA 0.059 nan 4.420 nan 0.000 0.269 190 P C 0.851 178.301 177.300 0.251 0.000 1.209 190 P CA 0.271 63.528 63.100 0.262 0.000 0.776 190 P CB 0.135 32.025 31.700 0.318 0.000 0.876 191 T N -2.885 111.751 114.554 0.138 0.000 3.044 191 T HA 0.215 4.645 4.350 0.134 0.000 0.260 191 T C 0.402 175.129 174.700 0.046 0.000 1.019 191 T CA -0.021 62.142 62.100 0.104 0.000 0.921 191 T CB -0.461 68.451 68.868 0.073 0.000 1.053 191 T HN 0.531 nan 8.240 nan 0.000 0.533 192 T N -1.899 112.663 114.554 0.012 0.000 2.883 192 T HA 0.528 4.959 4.350 0.134 0.000 0.301 192 T C 0.416 175.054 174.700 -0.105 0.000 1.158 192 T CA -0.713 61.366 62.100 -0.036 0.000 1.007 192 T CB 2.401 71.259 68.868 -0.018 0.000 1.186 192 T HN -0.075 nan 8.240 nan 0.000 0.499 193 E N 0.307 120.428 120.200 -0.132 0.000 2.110 193 E HA -0.138 4.292 4.350 0.134 0.000 0.193 193 E C 1.165 177.681 176.600 -0.141 0.000 0.988 193 E CA 1.514 57.801 56.400 -0.188 0.000 0.804 193 E CB 0.001 29.616 29.700 -0.142 0.000 0.745 193 E HN 0.655 nan 8.360 nan 0.000 0.458 194 D N 0.203 120.555 120.400 -0.079 0.000 2.117 194 D HA -0.164 4.556 4.640 0.134 0.000 0.197 194 D C 1.873 178.155 176.300 -0.031 0.000 0.987 194 D CA 0.989 54.960 54.000 -0.048 0.000 0.829 194 D CB -0.141 40.643 40.800 -0.027 0.000 0.961 194 D HN 0.241 nan 8.370 nan 0.000 0.460 195 Q N 0.052 119.841 119.800 -0.019 0.000 2.084 195 Q HA -0.065 4.355 4.340 0.134 0.000 0.202 195 Q C 2.215 178.236 176.000 0.035 0.000 0.978 195 Q CA 1.338 57.156 55.803 0.025 0.000 0.844 195 Q CB -0.106 28.663 28.738 0.052 0.000 0.898 195 Q HN 0.229 nan 8.270 nan 0.000 0.426 196 A N 1.171 123.967 122.820 -0.039 0.000 1.902 196 A HA -0.215 4.186 4.320 0.134 0.000 0.217 196 A C 2.034 179.598 177.584 -0.034 0.000 1.181 196 A CA 1.426 53.421 52.037 -0.069 0.000 0.623 196 A CB -0.472 18.182 19.000 -0.576 0.000 0.818 196 A HN 0.195 nan 8.150 nan 0.000 0.443 197 R N -0.640 119.810 120.500 -0.083 0.000 2.073 197 R HA -0.103 4.317 4.340 0.134 0.000 0.234 197 R C 2.440 178.747 176.300 0.012 0.000 1.134 197 R CA 1.375 57.451 56.100 -0.039 0.000 0.952 197 R CB -0.400 29.867 30.300 -0.054 0.000 0.850 197 R HN 0.474 nan 8.270 nan 0.000 0.433 198 A N 0.841 123.671 122.820 0.017 0.000 1.883 198 A HA -0.232 4.169 4.320 0.134 0.000 0.217 198 A C 2.118 179.740 177.584 0.063 0.000 1.186 198 A CA 1.731 53.788 52.037 0.033 0.000 0.624 198 A CB -0.533 18.486 19.000 0.031 0.000 0.822 198 A HN 0.287 nan 8.150 nan 0.000 0.444 199 R N -1.165 119.398 120.500 0.105 0.000 2.091 199 R HA -0.103 4.317 4.340 0.134 0.000 0.238 199 R C 1.912 178.298 176.300 0.143 0.000 1.136 199 R CA 2.043 58.242 56.100 0.165 0.000 0.959 199 R CB -0.327 30.116 30.300 0.238 0.000 0.856 199 R HN 0.410 nan 8.270 nan 0.000 0.437 200 M N 0.010 119.687 119.600 0.129 0.000 2.447 200 M HA 0.019 4.580 4.480 0.134 0.000 0.264 200 M C 1.287 177.620 176.300 0.056 0.000 1.095 200 M CA 1.306 56.672 55.300 0.110 0.000 1.125 200 M CB -0.246 32.433 32.600 0.131 0.000 1.389 200 M HN 0.209 nan 8.290 nan 0.000 0.459 201 E N -0.282 119.941 120.200 0.039 0.000 2.318 201 E HA -0.040 4.391 4.350 0.134 0.000 0.193 201 E C 1.938 178.536 176.600 -0.003 0.000 0.998 201 E CA 0.880 57.289 56.400 0.015 0.000 0.859 201 E CB 0.178 29.885 29.700 0.011 0.000 0.812 201 E HN 0.484 nan 8.360 nan 0.000 0.492 202 S N -0.245 115.452 115.700 -0.005 0.000 2.428 202 S HA -0.010 4.540 4.470 0.134 0.000 0.230 202 S C 1.932 176.485 174.600 -0.078 0.000 1.014 202 S CA 0.573 58.747 58.200 -0.043 0.000 0.957 202 S CB -0.265 62.902 63.200 -0.055 0.000 0.784 202 S HN 0.325 nan 8.310 nan 0.000 0.499 203 G N 2.029 110.793 108.800 -0.060 0.000 2.212 203 G HA2 -0.392 3.649 3.960 0.134 0.000 0.267 203 G HA3 -0.392 3.649 3.960 0.134 0.000 0.267 203 G C 0.716 175.525 174.900 -0.152 0.000 1.002 203 G CA 0.805 45.858 45.100 -0.078 0.000 0.729 203 G HN 0.836 nan 8.290 nan 0.000 0.517 204 Q N -1.653 117.986 119.800 -0.268 0.000 2.432 204 Q HA 0.285 4.706 4.340 0.134 0.000 0.205 204 Q C 0.638 176.292 176.000 -0.576 0.000 0.945 204 Q CA 0.489 56.020 55.803 -0.453 0.000 0.924 204 Q CB 0.172 28.520 28.738 -0.650 0.000 1.016 204 Q HN 0.638 nan 8.270 nan 0.000 0.503 205 Y N 0.318 120.553 120.300 -0.108 0.000 2.598 205 Y HA 0.475 5.106 4.550 0.136 0.000 0.340 205 Y C 0.085 175.805 175.900 -0.301 0.000 1.038 205 Y CA -1.634 56.350 58.100 -0.193 0.000 1.100 205 Y CB 1.284 39.662 38.460 -0.137 0.000 1.281 205 Y HN -0.222 nan 8.280 nan 0.000 0.488 206 R N 1.382 121.656 120.500 -0.376 0.000 2.491 206 R HA 0.423 4.844 4.340 0.134 0.000 0.283 206 R C -0.617 175.291 176.300 -0.653 0.000 1.072 206 R CA -0.043 55.623 56.100 -0.723 0.000 1.048 206 R CB 0.657 30.151 30.300 -1.343 0.000 0.983 206 R HN 0.805 nan 8.270 nan 0.000 0.450 207 S N 1.469 116.974 115.700 -0.324 0.000 2.550 207 S HA 0.324 4.874 4.470 0.134 0.000 0.270 207 S C -0.410 174.175 174.600 -0.025 0.000 1.145 207 S CA -0.900 57.279 58.200 -0.035 0.000 0.852 207 S CB 1.381 64.588 63.200 0.012 0.000 1.119 207 S HN 0.385 nan 8.310 nan 0.000 0.465 208 L N 1.017 122.172 121.223 -0.113 0.000 2.575 208 L HA 0.587 5.007 4.340 0.134 0.000 0.228 208 L C 0.198 176.881 176.870 -0.311 0.000 1.075 208 L CA 0.863 55.536 54.840 -0.278 0.000 0.867 208 L CB 0.105 41.812 42.059 -0.586 0.000 1.097 208 L HN 0.895 nan 8.230 nan 0.000 0.485 209 D N -2.809 117.360 120.400 -0.385 0.000 2.692 209 D HA 0.048 4.769 4.640 0.134 0.000 0.290 209 D C 0.259 176.370 176.300 -0.315 0.000 1.281 209 D CA -0.497 53.241 54.000 -0.436 0.000 0.804 209 D CB 0.460 40.741 40.800 -0.865 0.000 1.331 209 D HN 0.003 nan 8.370 nan 0.000 0.432 210 W N 1.186 122.469 121.300 -0.028 0.000 2.359 210 W HA -0.083 4.658 4.660 0.135 0.000 0.275 210 W C 1.016 177.620 176.519 0.142 0.000 1.217 210 W CA 0.720 58.116 57.345 0.084 0.000 1.196 210 W CB -0.826 28.722 29.460 0.147 0.000 1.129 210 W HN 0.531 nan 8.180 nan 0.000 0.566 211 W N -1.753 119.250 121.300 -0.495 0.000 3.220 211 W HA 0.363 5.102 4.660 0.132 0.000 0.328 211 W C -0.413 176.032 176.519 -0.123 0.000 1.205 211 W CA -0.990 56.113 57.345 -0.404 0.000 1.773 211 W CB -1.488 27.426 29.460 -0.909 0.000 1.086 211 W HN -0.162 nan 8.180 nan 0.000 0.622 212 F N 2.510 122.083 119.950 -0.627 0.000 2.564 212 F HA 0.477 5.085 4.527 0.136 0.000 0.361 212 F C -0.783 174.949 175.800 -0.114 0.000 1.161 212 F CA -0.320 57.418 58.000 -0.437 0.000 1.198 212 F CB 0.271 38.751 39.000 -0.867 0.000 1.424 212 F HN -0.313 nan 8.300 nan 0.000 0.517 213 C N 3.072 122.543 119.300 0.285 0.000 2.561 213 C HA 0.731 5.271 4.460 0.134 0.000 0.319 213 C C -0.956 174.212 174.990 0.297 0.000 1.198 213 C CA -0.684 58.473 59.018 0.232 0.000 1.665 213 C CB 0.764 28.502 27.740 -0.003 0.000 2.258 213 C HN 0.958 nan 8.230 nan 0.000 0.493 214 W N 2.582 123.882 121.300 0.000 0.000 3.066 214 W HA 0.713 5.454 4.660 0.135 0.000 0.330 214 W C -1.506 175.056 176.519 0.071 0.000 1.253 214 W CA -0.566 56.773 57.345 -0.009 0.000 1.187 214 W CB 0.632 30.152 29.460 0.100 0.000 1.434 214 W HN 0.679 nan 8.180 nan 0.000 0.572 215 D N -0.210 120.294 120.400 0.173 0.000 2.867 215 D HA 0.570 5.290 4.640 0.134 0.000 0.308 215 D C -0.773 175.692 176.300 0.274 0.000 1.202 215 D CA -0.419 53.650 54.000 0.113 0.000 1.035 215 D CB 1.208 42.111 40.800 0.171 0.000 1.427 215 D HN 0.508 nan 8.370 nan 0.000 0.570 216 T N -2.506 112.163 114.554 0.193 0.000 3.410 216 T HA 0.429 4.860 4.350 0.134 0.000 0.328 216 T C -1.989 172.801 174.700 0.149 0.000 1.567 216 T CA -0.903 61.322 62.100 0.209 0.000 1.626 216 T CB 0.843 69.828 68.868 0.194 0.000 0.939 216 T HN 0.301 nan 8.240 nan 0.000 0.656 217 P HA 0.332 nan 4.420 nan 0.000 0.251 217 P C 0.470 177.826 177.300 0.093 0.000 1.223 217 P CA -0.124 63.034 63.100 0.098 0.000 0.796 217 P CB 0.107 31.857 31.700 0.083 0.000 1.068 218 A N 1.208 124.105 122.820 0.130 0.000 2.366 218 A HA 0.434 4.835 4.320 0.134 0.000 0.272 218 A C 0.765 178.418 177.584 0.116 0.000 1.135 218 A CA -0.232 51.888 52.037 0.140 0.000 0.804 218 A CB 0.009 19.167 19.000 0.264 0.000 1.064 218 A HN 0.283 nan 8.150 nan 0.000 0.499 219 S N 2.343 118.092 115.700 0.082 0.000 2.558 219 S HA -0.033 4.517 4.470 0.134 0.000 0.287 219 S C 1.228 175.857 174.600 0.049 0.000 1.321 219 S CA 0.467 58.699 58.200 0.054 0.000 1.048 219 S CB 0.332 63.555 63.200 0.038 0.000 0.844 219 S HN 0.855 nan 8.310 nan 0.000 0.512 220 R N 1.402 121.918 120.500 0.026 0.000 2.139 220 R HA -0.173 4.247 4.340 0.134 0.000 0.243 220 R C 1.018 177.307 176.300 -0.018 0.000 1.145 220 R CA 2.145 58.246 56.100 0.001 0.000 0.976 220 R CB -0.507 29.788 30.300 -0.007 0.000 0.866 220 R HN 0.802 nan 8.270 nan 0.000 0.449 221 D N 0.551 120.944 120.400 -0.012 0.000 2.097 221 D HA -0.157 4.564 4.640 0.134 0.000 0.195 221 D C 1.440 177.721 176.300 -0.033 0.000 0.989 221 D CA 1.233 55.216 54.000 -0.028 0.000 0.827 221 D CB -0.387 40.403 40.800 -0.017 0.000 0.966 221 D HN 0.271 nan 8.370 nan 0.000 0.456 222 D N 0.258 120.666 120.400 0.014 0.000 2.104 222 D HA -0.108 4.612 4.640 0.134 0.000 0.194 222 D C 2.336 178.668 176.300 0.053 0.000 0.994 222 D CA 0.566 54.602 54.000 0.061 0.000 0.830 222 D CB -0.276 40.606 40.800 0.136 0.000 0.959 222 D HN 0.071 nan 8.370 nan 0.000 0.452 223 V N 1.468 121.398 119.914 0.027 0.000 2.295 223 V HA -0.219 3.982 4.120 0.134 0.000 0.246 223 V C 2.238 178.173 176.094 -0.266 0.000 1.049 223 V CA 1.735 63.944 62.300 -0.152 0.000 1.024 223 V CB -0.478 31.273 31.823 -0.122 0.000 0.648 223 V HN 0.229 nan 8.190 nan 0.000 0.447 224 E N -0.574 119.515 120.200 -0.186 0.000 2.158 224 E HA -0.143 4.288 4.350 0.134 0.000 0.191 224 E C 2.228 178.666 176.600 -0.270 0.000 0.982 224 E CA 0.588 56.863 56.400 -0.207 0.000 0.823 224 E CB -0.101 29.515 29.700 -0.139 0.000 0.766 224 E HN 0.606 nan 8.360 nan 0.000 0.468 225 E N 1.064 121.101 120.200 -0.272 0.000 2.038 225 E HA -0.225 4.205 4.350 0.134 0.000 0.195 225 E C 2.191 178.280 176.600 -0.851 0.000 1.000 225 E CA 1.212 57.349 56.400 -0.438 0.000 0.803 225 E CB -0.137 29.393 29.700 -0.284 0.000 0.750 225 E HN 0.216 nan 8.360 nan 0.000 0.448 226 A N 1.334 123.796 122.820 -0.596 0.000 1.940 226 A HA -0.215 4.186 4.320 0.134 0.000 0.219 226 A C 2.135 179.436 177.584 -0.471 0.000 1.176 226 A CA 1.726 53.441 52.037 -0.537 0.000 0.631 226 A CB -0.483 18.409 19.000 -0.180 0.000 0.814 226 A HN 0.114 nan 8.150 nan 0.000 0.446 227 R N -0.732 119.516 120.500 -0.421 0.000 2.153 227 R HA -0.025 4.396 4.340 0.134 0.000 0.218 227 R C 2.357 178.514 176.300 -0.238 0.000 1.072 227 R CA 0.998 56.921 56.100 -0.296 0.000 0.990 227 R CB -0.253 29.879 30.300 -0.280 0.000 0.889 227 R HN 0.551 nan 8.270 nan 0.000 0.452 228 R N -0.166 120.147 120.500 -0.311 0.000 2.083 228 R HA -0.203 4.217 4.340 0.134 0.000 0.237 228 R C 1.805 178.052 176.300 -0.088 0.000 1.137 228 R CA 2.133 58.105 56.100 -0.212 0.000 0.951 228 R CB -0.514 29.637 30.300 -0.248 0.000 0.851 228 R HN 0.375 nan 8.270 nan 0.000 0.434 229 Y N 0.621 120.863 120.300 -0.098 0.000 2.102 229 Y HA -0.320 4.329 4.550 0.164 0.000 0.280 229 Y C 2.415 178.264 175.900 -0.085 0.000 1.178 229 Y CA 1.031 59.070 58.100 -0.102 0.000 1.146 229 Y CB -0.353 38.039 38.460 -0.112 0.000 0.968 229 Y HN 0.093 nan 8.280 nan 0.000 0.504 230 L N -0.245 121.019 121.223 0.068 0.000 2.056 230 L HA -0.203 4.218 4.340 0.134 0.000 0.207 230 L C 2.714 179.578 176.870 -0.009 0.000 1.078 230 L CA 1.224 56.072 54.840 0.014 0.000 0.749 230 L CB -0.546 41.501 42.059 -0.021 0.000 0.901 230 L HN 0.173 nan 8.230 nan 0.000 0.433 231 R N 0.591 121.072 120.500 -0.031 0.000 2.091 231 R HA -0.226 4.195 4.340 0.134 0.000 0.238 231 R C 2.490 178.781 176.300 -0.014 0.000 1.136 231 R CA 1.775 57.856 56.100 -0.032 0.000 0.959 231 R CB -0.209 30.061 30.300 -0.050 0.000 0.856 231 R HN 0.229 nan 8.270 nan 0.000 0.437 232 R N 0.019 120.518 120.500 -0.001 0.000 2.091 232 R HA -0.143 4.278 4.340 0.134 0.000 0.238 232 R C 2.103 178.401 176.300 -0.003 0.000 1.136 232 R CA 1.697 57.799 56.100 0.003 0.000 0.959 232 R CB -0.341 29.970 30.300 0.018 0.000 0.856 232 R HN 0.327 nan 8.270 nan 0.000 0.437 233 A N 0.485 123.303 122.820 -0.003 0.000 1.933 233 A HA -0.070 4.331 4.320 0.134 0.000 0.218 233 A C 2.272 179.852 177.584 -0.007 0.000 1.175 233 A CA 1.607 53.637 52.037 -0.012 0.000 0.628 233 A CB -0.627 18.366 19.000 -0.011 0.000 0.814 233 A HN 0.541 nan 8.150 nan 0.000 0.444 234 A N -0.609 122.207 122.820 -0.007 0.000 2.119 234 A HA 0.086 4.486 4.320 0.134 0.000 0.217 234 A C 0.939 178.520 177.584 -0.005 0.000 1.153 234 A CA 0.391 52.424 52.037 -0.007 0.000 0.692 234 A CB -0.209 18.783 19.000 -0.012 0.000 0.799 234 A HN 0.581 nan 8.150 nan 0.000 0.458 235 E N 0.763 120.960 120.200 -0.005 0.000 2.324 235 E HA 0.165 4.595 4.350 0.134 0.000 0.271 235 E C 0.019 176.621 176.600 0.003 0.000 1.028 235 E CA -0.215 56.183 56.400 -0.002 0.000 0.890 235 E CB 0.490 30.188 29.700 -0.003 0.000 1.004 235 E HN 0.320 nan 8.360 nan 0.000 0.431 236 K N 5.356 125.759 120.400 0.005 0.000 2.447 236 K HA 0.067 4.468 4.320 0.134 0.000 0.281 236 K C -2.004 174.605 176.600 0.015 0.000 1.031 236 K CA -1.262 55.032 56.287 0.012 0.000 1.019 236 K CB 0.361 32.868 32.500 0.013 0.000 0.918 236 K HN 0.290 nan 8.250 nan 0.000 0.476 237 P HA 0.084 nan 4.420 nan 0.000 0.275 237 P C -1.328 175.987 177.300 0.025 0.000 1.228 237 P CA -0.469 62.645 63.100 0.024 0.000 0.786 237 P CB 1.197 32.917 31.700 0.034 0.000 0.927 238 A N 2.880 125.711 122.820 0.019 0.000 2.354 238 A HA 0.361 4.762 4.320 0.134 0.000 0.281 238 A C 0.282 177.876 177.584 0.016 0.000 1.174 238 A CA -0.421 51.625 52.037 0.015 0.000 0.828 238 A CB -0.346 18.659 19.000 0.008 0.000 1.099 238 A HN 0.682 nan 8.150 nan 0.000 0.516 239 K N 1.562 121.971 120.400 0.014 0.000 6.744 239 K HA -0.139 4.261 4.320 0.134 0.000 0.720 239 K C -1.139 175.476 176.600 0.026 0.000 2.325 239 K CA 0.345 56.636 56.287 0.006 0.000 1.691 239 K CB -0.913 31.581 32.500 -0.009 0.000 1.863 239 K HN 0.693 nan 8.250 nan 0.000 0.302 240 L N 5.961 127.210 121.223 0.044 0.000 2.350 240 L HA 0.178 4.598 4.340 0.134 0.000 0.275 240 L C 1.929 178.832 176.870 0.055 0.000 1.099 240 L CA -0.782 54.122 54.840 0.106 0.000 0.808 240 L CB 0.686 42.900 42.059 0.259 0.000 1.149 240 L HN 0.623 nan 8.230 nan 0.000 0.442 241 L N 1.736 123.016 121.223 0.095 0.000 2.265 241 L HA -0.235 4.186 4.340 0.134 0.000 0.215 241 L C 2.225 179.144 176.870 0.083 0.000 1.117 241 L CA 1.242 56.123 54.840 0.067 0.000 0.782 241 L CB -0.546 41.562 42.059 0.082 0.000 0.914 241 L HN 0.749 nan 8.230 nan 0.000 0.441 242 Y N 0.005 120.331 120.300 0.043 0.000 2.242 242 Y HA -0.143 4.486 4.550 0.133 0.000 0.291 242 Y C 2.175 178.096 175.900 0.034 0.000 1.137 242 Y CA 0.916 59.045 58.100 0.048 0.000 1.181 242 Y CB -0.484 38.011 38.460 0.059 0.000 0.989 242 Y HN 0.089 nan 8.280 nan 0.000 0.527 243 E N 1.016 120.616 120.200 -1.000 0.000 2.012 243 E HA -0.224 4.207 4.350 0.134 0.000 0.197 243 E C 1.411 177.814 176.600 -0.329 0.000 1.007 243 E CA 1.769 57.680 56.400 -0.816 0.000 0.816 243 E CB -0.184 29.158 29.700 -0.596 0.000 0.762 243 E HN 0.820 nan 8.360 nan 0.000 0.451 244 E N 0.915 120.991 120.200 -0.207 0.000 2.335 244 E HA 0.247 4.678 4.350 0.134 0.000 0.191 244 E C -0.022 176.529 176.600 -0.082 0.000 1.150 244 E CA -0.089 56.242 56.400 -0.115 0.000 1.001 244 E CB 0.265 29.917 29.700 -0.080 0.000 1.127 244 E HN 0.151 nan 8.360 nan 0.000 0.462 245 A N 0.000 122.772 122.820 -0.079 0.000 2.254 245 A HA 0.000 4.401 4.320 0.134 0.000 0.244 245 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 245 A CB 0.000 19.009 19.000 0.015 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486