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 2f70_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.676 176.600 0.127 0.000 1.382 2 E CA 0.000 56.448 56.400 0.080 0.000 0.976 2 E CB 0.000 29.738 29.700 0.063 0.000 0.812 3 M N 2.129 121.809 119.600 0.132 0.000 2.175 3 M HA 0.030 4.511 4.480 0.002 0.000 0.264 3 M C 1.591 178.092 176.300 0.335 0.000 1.063 3 M CA 1.871 57.309 55.300 0.230 0.000 1.119 3 M CB -0.250 32.399 32.600 0.081 0.000 1.377 3 M HN 0.488 nan 8.290 nan 0.000 0.415 4 E N 1.178 121.504 120.200 0.209 0.000 2.152 4 E HA -0.165 4.186 4.350 0.002 0.000 0.192 4 E C 2.166 178.899 176.600 0.223 0.000 0.983 4 E CA 1.014 57.535 56.400 0.203 0.000 0.818 4 E CB 0.014 29.770 29.700 0.092 0.000 0.758 4 E HN 0.622 nan 8.360 nan 0.000 0.467 5 K N 0.797 121.294 120.400 0.162 0.000 2.025 5 K HA -0.217 4.104 4.320 0.002 0.000 0.207 5 K C 2.179 178.853 176.600 0.123 0.000 1.049 5 K CA 1.582 57.942 56.287 0.121 0.000 0.933 5 K CB -0.086 32.463 32.500 0.082 0.000 0.714 5 K HN 0.121 nan 8.250 nan 0.000 0.438 6 E N -0.206 120.085 120.200 0.152 0.000 2.051 6 E HA -0.217 4.134 4.350 0.002 0.000 0.192 6 E C 1.914 178.543 176.600 0.048 0.000 0.991 6 E CA 1.185 57.645 56.400 0.100 0.000 0.799 6 E CB -0.214 29.590 29.700 0.173 0.000 0.748 6 E HN 0.345 nan 8.360 nan 0.000 0.449 7 F N 2.108 122.109 119.950 0.083 0.000 2.065 7 F HA -0.272 4.256 4.527 0.002 0.000 0.298 7 F C 2.271 178.105 175.800 0.057 0.000 1.112 7 F CA 1.921 59.979 58.000 0.096 0.000 1.212 7 F CB -0.053 39.098 39.000 0.251 0.000 0.975 7 F HN 0.011 nan 8.300 nan 0.000 0.476 8 E N 0.310 120.680 120.200 0.284 0.000 2.085 8 E HA -0.294 4.057 4.350 0.002 0.000 0.194 8 E C 2.049 178.629 176.600 -0.033 0.000 0.994 8 E CA 1.720 58.206 56.400 0.144 0.000 0.801 8 E CB -0.856 28.946 29.700 0.170 0.000 0.743 8 E HN 0.687 nan 8.360 nan 0.000 0.453 9 Q N 0.935 120.695 119.800 -0.067 0.000 2.167 9 Q HA -0.073 4.268 4.340 0.002 0.000 0.202 9 Q C 2.019 177.871 176.000 -0.247 0.000 0.970 9 Q CA 1.336 57.065 55.803 -0.122 0.000 0.855 9 Q CB -0.544 28.138 28.738 -0.094 0.000 0.911 9 Q HN 0.336 nan 8.270 nan 0.000 0.438 10 I N 0.464 120.778 120.570 -0.427 0.000 2.233 10 I HA -0.178 3.993 4.170 0.002 0.000 0.243 10 I C 1.688 177.439 176.117 -0.611 0.000 1.093 10 I CA 1.291 62.145 61.300 -0.743 0.000 1.380 10 I CB -0.335 36.759 38.000 -1.510 0.000 1.067 10 I HN 0.187 nan 8.210 nan 0.000 0.413 11 D N 0.971 121.113 120.400 -0.429 0.000 2.104 11 D HA -0.223 4.418 4.640 0.002 0.000 0.194 11 D C 2.118 178.361 176.300 -0.096 0.000 0.994 11 D CA 1.284 55.196 54.000 -0.148 0.000 0.830 11 D CB -0.066 40.658 40.800 -0.127 0.000 0.959 11 D HN 0.160 nan 8.370 nan 0.000 0.452 12 K N 0.199 120.541 120.400 -0.098 0.000 2.026 12 K HA -0.118 4.203 4.320 0.002 0.000 0.208 12 K C 1.822 178.379 176.600 -0.072 0.000 1.048 12 K CA 1.746 57.999 56.287 -0.057 0.000 0.929 12 K CB -0.112 32.364 32.500 -0.040 0.000 0.713 12 K HN 0.141 nan 8.250 nan 0.000 0.439 13 S N -0.571 115.059 115.700 -0.117 0.000 2.607 13 S HA 0.094 4.565 4.470 0.002 0.000 0.224 13 S C 1.048 175.584 174.600 -0.106 0.000 0.969 13 S CA 0.328 58.462 58.200 -0.110 0.000 0.927 13 S CB -0.155 62.965 63.200 -0.134 0.000 0.772 13 S HN 0.545 nan 8.310 nan 0.000 0.533 14 G N 1.797 110.534 108.800 -0.105 0.000 2.366 14 G HA2 -0.258 3.703 3.960 0.002 0.000 0.299 14 G HA3 -0.258 3.703 3.960 0.002 0.000 0.299 14 G C 0.297 175.139 174.900 -0.097 0.000 1.020 14 G CA 0.436 45.498 45.100 -0.064 0.000 1.026 14 G HN 1.402 nan 8.290 nan 0.000 0.512 15 S N -2.289 113.265 115.700 -0.243 0.000 2.624 15 S HA 0.266 4.737 4.470 0.002 0.000 0.246 15 S C 1.248 175.696 174.600 -0.252 0.000 1.072 15 S CA 0.166 58.233 58.200 -0.223 0.000 1.045 15 S CB -0.167 62.896 63.200 -0.229 0.000 0.851 15 S HN 0.506 nan 8.310 nan 0.000 0.480 16 W N 1.775 123.018 121.300 -0.096 0.000 2.358 16 W HA -0.022 4.640 4.660 0.002 0.000 0.303 16 W C 2.700 179.226 176.519 0.012 0.000 1.208 16 W CA 1.091 58.389 57.345 -0.078 0.000 1.274 16 W CB -0.369 29.022 29.460 -0.115 0.000 1.138 16 W HN 0.543 nan 8.180 nan 0.000 0.515 17 A N 0.480 123.428 122.820 0.215 0.000 1.883 17 A HA -0.168 4.154 4.320 0.002 0.000 0.217 17 A C 2.046 179.720 177.584 0.150 0.000 1.186 17 A CA 2.618 54.766 52.037 0.184 0.000 0.624 17 A CB -1.326 17.743 19.000 0.114 0.000 0.822 17 A HN 0.230 nan 8.150 nan 0.000 0.444 18 A N -0.423 122.434 122.820 0.061 0.000 1.929 18 A HA 0.030 4.351 4.320 0.002 0.000 0.216 18 A C 2.057 179.652 177.584 0.019 0.000 1.176 18 A CA 1.339 53.386 52.037 0.016 0.000 0.628 18 A CB -0.419 18.561 19.000 -0.033 0.000 0.816 18 A HN 0.426 nan 8.150 nan 0.000 0.444 19 I N -1.475 119.102 120.570 0.012 0.000 2.179 19 I HA -0.234 3.937 4.170 0.002 0.000 0.242 19 I C 2.449 178.657 176.117 0.152 0.000 1.088 19 I CA 1.765 63.081 61.300 0.028 0.000 1.357 19 I CB -1.245 36.698 38.000 -0.095 0.000 1.051 19 I HN 0.554 nan 8.210 nan 0.000 0.409 20 Y N 2.103 122.477 120.300 0.123 0.000 2.181 20 Y HA -0.270 4.281 4.550 0.002 0.000 0.288 20 Y C 2.770 178.732 175.900 0.103 0.000 1.146 20 Y CA 1.672 59.858 58.100 0.143 0.000 1.164 20 Y CB -0.341 38.215 38.460 0.160 0.000 0.982 20 Y HN 0.159 nan 8.280 nan 0.000 0.515 21 Q N 0.299 120.096 119.800 -0.005 0.000 2.096 21 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 21 Q C 1.975 177.935 176.000 -0.067 0.000 0.982 21 Q CA 2.028 57.783 55.803 -0.081 0.000 0.850 21 Q CB -0.763 27.970 28.738 -0.009 0.000 0.901 21 Q HN 0.583 nan 8.270 nan 0.000 0.422 22 D N -0.152 120.235 120.400 -0.023 0.000 2.123 22 D HA -0.126 4.515 4.640 0.002 0.000 0.196 22 D C 1.879 178.192 176.300 0.022 0.000 0.992 22 D CA 0.803 54.813 54.000 0.017 0.000 0.833 22 D CB -0.151 40.660 40.800 0.018 0.000 0.954 22 D HN 0.180 nan 8.370 nan 0.000 0.455 23 I N 0.284 120.842 120.570 -0.020 0.000 2.151 23 I HA -0.304 3.867 4.170 0.002 0.000 0.243 23 I C 2.521 178.585 176.117 -0.090 0.000 1.080 23 I CA 1.335 62.613 61.300 -0.037 0.000 1.339 23 I CB -0.172 37.823 38.000 -0.008 0.000 1.039 23 I HN -0.003 nan 8.210 nan 0.000 0.409 24 R N -0.941 119.438 120.500 -0.202 0.000 2.081 24 R HA -0.230 4.111 4.340 0.002 0.000 0.235 24 R C 2.374 178.658 176.300 -0.027 0.000 1.131 24 R CA 1.674 57.685 56.100 -0.149 0.000 0.960 24 R CB -0.690 29.489 30.300 -0.201 0.000 0.856 24 R HN 0.410 nan 8.270 nan 0.000 0.436 25 H N 0.955 119.971 119.070 -0.090 0.000 2.353 25 H HA -0.056 4.501 4.556 0.002 0.000 0.300 25 H C 1.664 176.961 175.328 -0.052 0.000 1.090 25 H CA 1.488 57.500 56.048 -0.060 0.000 1.327 25 H CB 0.176 29.908 29.762 -0.050 0.000 1.383 25 H HN 0.063 nan 8.280 nan 0.000 0.508 26 E N 0.283 120.460 120.200 -0.039 0.000 2.435 26 E HA 0.131 4.482 4.350 0.002 0.000 0.195 26 E C 0.553 177.100 176.600 -0.089 0.000 1.029 26 E CA 0.497 56.843 56.400 -0.091 0.000 0.865 26 E CB -0.090 29.605 29.700 -0.009 0.000 0.833 26 E HN 0.474 nan 8.360 nan 0.000 0.510 27 A N 1.310 124.092 122.820 -0.063 0.000 2.483 27 A HA 0.142 4.463 4.320 0.002 0.000 0.238 27 A C 0.585 178.118 177.584 -0.084 0.000 1.070 27 A CA -0.105 51.916 52.037 -0.026 0.000 0.770 27 A CB 0.334 19.345 19.000 0.017 0.000 1.008 27 A HN 0.023 nan 8.150 nan 0.000 0.497 28 S N 0.544 116.191 115.700 -0.088 0.000 2.566 28 S HA 0.231 4.702 4.470 0.002 0.000 0.280 28 S C -0.134 174.261 174.600 -0.341 0.000 1.343 28 S CA 0.205 58.215 58.200 -0.317 0.000 1.036 28 S CB 0.355 63.386 63.200 -0.281 0.000 0.866 28 S HN 0.729 nan 8.310 nan 0.000 0.526 29 D N 0.723 120.729 120.400 -0.656 0.000 2.620 29 D HA 0.538 5.179 4.640 0.002 0.000 0.252 29 D C -1.446 174.404 176.300 -0.750 0.000 1.207 29 D CA -0.354 53.395 54.000 -0.420 0.000 0.884 29 D CB 0.401 41.062 40.800 -0.232 0.000 1.262 29 D HN 0.192 nan 8.370 nan 0.000 0.552 30 F N 2.678 122.319 119.950 -0.514 0.000 2.611 30 F HA 0.575 5.103 4.527 0.002 0.000 0.324 30 F C -1.728 174.016 175.800 -0.093 0.000 1.061 30 F CA -1.845 55.881 58.000 -0.456 0.000 0.954 30 F CB 1.506 40.029 39.000 -0.794 0.000 1.301 30 F HN 0.104 nan 8.300 nan 0.000 0.482 31 P HA 0.191 nan 4.420 nan 0.000 0.274 31 P C -0.733 176.747 177.300 0.299 0.000 1.237 31 P CA -0.267 62.961 63.100 0.213 0.000 0.793 31 P CB 0.759 32.543 31.700 0.140 0.000 0.977 32 C N 1.664 121.105 119.300 0.235 0.000 2.955 32 C HA 0.288 4.749 4.460 0.002 0.000 0.229 32 C C 2.099 177.153 174.990 0.106 0.000 1.842 32 C CA -0.409 58.730 59.018 0.201 0.000 1.539 32 C CB -1.512 26.344 27.740 0.193 0.000 2.869 32 C HN 0.750 nan 8.230 nan 0.000 0.503 33 R N 1.058 121.612 120.500 0.090 0.000 2.096 33 R HA -0.133 4.209 4.340 0.002 0.000 0.240 33 R C 1.593 177.893 176.300 0.001 0.000 1.139 33 R CA 2.089 58.215 56.100 0.043 0.000 0.952 33 R CB -0.146 30.181 30.300 0.045 0.000 0.854 33 R HN 0.435 nan 8.270 nan 0.000 0.436 34 V N 1.133 121.055 119.914 0.013 0.000 2.358 34 V HA -0.161 3.960 4.120 0.002 0.000 0.246 34 V C 2.579 178.516 176.094 -0.260 0.000 1.047 34 V CA 1.755 64.024 62.300 -0.051 0.000 1.035 34 V CB -0.790 31.065 31.823 0.055 0.000 0.658 34 V HN 0.571 nan 8.190 nan 0.000 0.452 35 A N -0.447 122.237 122.820 -0.226 0.000 1.978 35 A HA -0.205 4.117 4.320 0.002 0.000 0.220 35 A C 2.111 179.511 177.584 -0.305 0.000 1.170 35 A CA 1.593 53.364 52.037 -0.444 0.000 0.636 35 A CB -0.307 18.703 19.000 0.017 0.000 0.810 35 A HN 0.420 nan 8.150 nan 0.000 0.448 36 K N -0.388 119.925 120.400 -0.146 0.000 2.404 36 K HA 0.256 4.577 4.320 0.002 0.000 0.194 36 K C 0.111 176.655 176.600 -0.094 0.000 1.023 36 K CA -0.109 56.125 56.287 -0.088 0.000 1.094 36 K CB -0.279 32.206 32.500 -0.024 0.000 0.841 36 K HN 0.487 nan 8.250 nan 0.000 0.523 37 L N 2.129 123.273 121.223 -0.131 0.000 2.525 37 L HA -0.017 4.324 4.340 0.002 0.000 0.278 37 L C -1.163 175.652 176.870 -0.092 0.000 1.218 37 L CA -1.092 53.689 54.840 -0.098 0.000 0.878 37 L CB -0.042 41.956 42.059 -0.101 0.000 1.127 37 L HN -0.125 nan 8.230 nan 0.000 0.492 38 P HA -0.247 nan 4.420 nan 0.000 0.218 38 P C 1.187 178.461 177.300 -0.042 0.000 1.154 38 P CA 1.587 64.663 63.100 -0.040 0.000 0.872 38 P CB 0.053 31.739 31.700 -0.023 0.000 0.790 39 K N -1.574 118.799 120.400 -0.044 0.000 2.360 39 K HA -0.074 4.247 4.320 0.002 0.000 0.201 39 K C 1.181 177.757 176.600 -0.041 0.000 1.046 39 K CA 1.381 57.650 56.287 -0.030 0.000 0.945 39 K CB -0.569 31.920 32.500 -0.019 0.000 0.750 39 K HN 0.092 nan 8.250 nan 0.000 0.464 40 N N 1.173 119.811 118.700 -0.103 0.000 2.236 40 N HA -0.001 4.740 4.740 0.002 0.000 0.196 40 N C 1.001 176.459 175.510 -0.086 0.000 1.114 40 N CA 0.280 53.244 53.050 -0.144 0.000 0.859 40 N CB 0.525 38.723 38.487 -0.481 0.000 0.982 40 N HN 0.342 nan 8.380 nan 0.000 0.493 41 K N 1.954 122.319 120.400 -0.058 0.000 2.074 41 K HA -0.160 4.161 4.320 0.002 0.000 0.209 41 K C 1.242 177.842 176.600 0.000 0.000 1.048 41 K CA 1.741 58.011 56.287 -0.030 0.000 0.926 41 K CB 0.064 32.552 32.500 -0.020 0.000 0.713 41 K HN 0.154 nan 8.250 nan 0.000 0.444 42 N N 0.181 118.890 118.700 0.014 0.000 2.461 42 N HA -0.085 4.656 4.740 0.002 0.000 0.188 42 N C 0.667 176.210 175.510 0.055 0.000 1.134 42 N CA 0.582 53.647 53.050 0.025 0.000 0.878 42 N CB 0.045 38.547 38.487 0.025 0.000 0.972 42 N HN 0.221 nan 8.380 nan 0.000 0.456 43 R N -0.714 119.843 120.500 0.096 0.000 2.334 43 R HA 0.226 4.567 4.340 0.002 0.000 0.216 43 R C -0.467 175.931 176.300 0.162 0.000 0.905 43 R CA -0.109 56.094 56.100 0.172 0.000 1.064 43 R CB 0.109 30.599 30.300 0.317 0.000 1.046 43 R HN 0.185 nan 8.270 nan 0.000 0.508 44 N N 0.654 119.412 118.700 0.097 0.000 2.372 44 N HA 0.115 4.856 4.740 0.002 0.000 0.291 44 N C 0.145 175.628 175.510 -0.045 0.000 1.024 44 N CA -0.217 52.873 53.050 0.065 0.000 0.873 44 N CB 2.151 40.686 38.487 0.079 0.000 1.206 44 N HN 0.017 nan 8.380 nan 0.000 0.486 45 R N 1.734 122.151 120.500 -0.138 0.000 2.100 45 R HA 0.059 4.400 4.340 0.002 0.000 0.220 45 R C -0.421 175.536 176.300 -0.571 0.000 1.091 45 R CA 1.127 56.985 56.100 -0.403 0.000 0.986 45 R CB 0.248 30.209 30.300 -0.566 0.000 0.888 45 R HN 0.480 nan 8.270 nan 0.000 0.444 46 Y N -0.069 120.251 120.300 0.034 0.000 2.338 46 Y HA 0.345 4.896 4.550 0.002 0.000 0.333 46 Y C 0.712 176.634 175.900 0.036 0.000 0.968 46 Y CA -1.173 56.949 58.100 0.037 0.000 1.123 46 Y CB 1.512 39.996 38.460 0.040 0.000 1.165 46 Y HN -0.143 nan 8.280 nan 0.000 0.452 47 R N 0.829 121.432 120.500 0.171 0.000 2.119 47 R HA -0.202 4.139 4.340 0.002 0.000 0.246 47 R C -0.076 176.290 176.300 0.110 0.000 1.146 47 R CA 2.260 58.425 56.100 0.109 0.000 0.962 47 R CB 0.130 30.483 30.300 0.089 0.000 0.863 47 R HN 0.735 nan 8.270 nan 0.000 0.442 48 D N -0.620 119.857 120.400 0.130 0.000 2.342 48 D HA 0.108 4.749 4.640 0.002 0.000 0.221 48 D C -0.747 175.607 176.300 0.089 0.000 1.101 48 D CA 0.212 54.268 54.000 0.093 0.000 0.837 48 D CB 0.931 41.775 40.800 0.074 0.000 0.938 48 D HN -0.054 nan 8.370 nan 0.000 0.508 49 V N 0.842 120.827 119.914 0.119 0.000 2.398 49 V HA 0.343 4.464 4.120 0.002 0.000 0.282 49 V C -0.189 175.953 176.094 0.081 0.000 1.014 49 V CA -0.483 61.870 62.300 0.089 0.000 0.838 49 V CB 1.626 33.523 31.823 0.124 0.000 1.018 49 V HN -0.131 nan 8.190 nan 0.000 0.432 50 S N 6.056 121.773 115.700 0.027 0.000 2.568 50 S HA 0.704 5.176 4.470 0.002 0.000 0.293 50 S C -2.829 171.734 174.600 -0.063 0.000 1.089 50 S CA -1.180 57.043 58.200 0.039 0.000 0.945 50 S CB 2.721 65.963 63.200 0.070 0.000 1.077 50 S HN 0.559 nan 8.310 nan 0.000 0.485 51 P HA 0.311 nan 4.420 nan 0.000 0.280 51 P C -0.802 176.502 177.300 0.006 0.000 1.244 51 P CA -0.465 62.587 63.100 -0.081 0.000 0.784 51 P CB 0.114 31.815 31.700 0.002 0.000 0.913 52 F N 1.648 121.631 119.950 0.055 0.000 2.628 52 F HA -0.045 4.483 4.527 0.002 0.000 0.362 52 F C 1.886 177.686 175.800 0.001 0.000 1.148 52 F CA 0.511 58.540 58.000 0.048 0.000 1.352 52 F CB -0.539 38.458 39.000 -0.004 0.000 1.081 52 F HN 0.336 nan 8.300 nan 0.000 0.605 53 D N 0.526 121.090 120.400 0.274 0.000 2.144 53 D HA -0.216 4.425 4.640 0.002 0.000 0.199 53 D C 2.016 178.385 176.300 0.115 0.000 0.984 53 D CA 2.124 56.225 54.000 0.168 0.000 0.834 53 D CB -0.466 40.424 40.800 0.150 0.000 0.955 53 D HN 0.813 nan 8.370 nan 0.000 0.465 54 H N 0.021 119.130 119.070 0.065 0.000 2.457 54 H HA 0.049 4.606 4.556 0.002 0.000 0.294 54 H C 1.468 176.826 175.328 0.049 0.000 1.064 54 H CA 1.729 57.767 56.048 -0.018 0.000 1.330 54 H CB -0.139 29.499 29.762 -0.207 0.000 1.395 54 H HN 0.054 nan 8.280 nan 0.000 0.541 55 S N 0.292 115.781 115.700 -0.352 0.000 2.629 55 S HA 0.149 4.620 4.470 0.002 0.000 0.236 55 S C 0.714 175.295 174.600 -0.032 0.000 1.010 55 S CA -0.818 57.288 58.200 -0.155 0.000 0.981 55 S CB -0.018 63.064 63.200 -0.197 0.000 0.919 55 S HN 0.611 nan 8.310 nan 0.000 0.514 56 R N 1.278 121.769 120.500 -0.015 0.000 2.694 56 R HA 0.354 4.695 4.340 0.002 0.000 0.268 56 R C -0.268 176.018 176.300 -0.023 0.000 1.061 56 R CA -0.586 55.507 56.100 -0.012 0.000 1.133 56 R CB 0.166 30.486 30.300 0.033 0.000 1.020 56 R HN 0.116 nan 8.270 nan 0.000 0.475 57 I N 2.389 122.918 120.570 -0.068 0.000 2.416 57 I HA 0.117 4.288 4.170 0.002 0.000 0.288 57 I C 0.402 176.470 176.117 -0.080 0.000 1.051 57 I CA -0.153 61.102 61.300 -0.075 0.000 1.375 57 I CB 0.841 38.769 38.000 -0.121 0.000 1.407 57 I HN 0.617 nan 8.210 nan 0.000 0.516 58 K N 6.758 127.148 120.400 -0.018 0.000 2.213 58 K HA 0.530 4.851 4.320 0.002 0.000 0.270 58 K C -0.523 176.085 176.600 0.012 0.000 1.002 58 K CA -0.703 55.592 56.287 0.014 0.000 0.868 58 K CB 1.740 34.287 32.500 0.078 0.000 1.093 58 K HN 0.412 nan 8.250 nan 0.000 0.454 59 L N 3.016 124.215 121.223 -0.040 0.000 2.439 59 L HA 0.131 4.473 4.340 0.002 0.000 0.269 59 L C 0.845 177.776 176.870 0.101 0.000 1.179 59 L CA -0.192 54.608 54.840 -0.066 0.000 0.828 59 L CB 0.226 42.224 42.059 -0.100 0.000 1.106 59 L HN 0.689 nan 8.230 nan 0.000 0.467 60 H N 0.460 119.535 119.070 0.008 0.000 2.660 60 H HA 0.064 4.621 4.556 0.002 0.000 0.310 60 H C -0.168 175.173 175.328 0.022 0.000 1.080 60 H CA -0.597 55.463 56.048 0.021 0.000 1.145 60 H CB 0.020 29.806 29.762 0.039 0.000 1.432 60 H HN 0.546 nan 8.280 nan 0.000 0.542 61 Q N 0.936 120.801 119.800 0.108 0.000 2.299 61 Q HA 0.257 4.599 4.340 0.002 0.000 0.246 61 Q C -0.220 175.817 176.000 0.061 0.000 0.935 61 Q CA -0.358 55.487 55.803 0.069 0.000 0.887 61 Q CB 1.746 30.510 28.738 0.043 0.000 1.223 61 Q HN 0.466 nan 8.270 nan 0.000 0.439 62 E N 0.402 120.631 120.200 0.048 0.000 2.658 62 E HA -0.296 4.055 4.350 0.002 0.000 0.312 62 E C 0.539 177.158 176.600 0.032 0.000 1.337 62 E CA 1.089 57.512 56.400 0.039 0.000 1.216 62 E CB -1.566 28.160 29.700 0.043 0.000 1.843 62 E HN 0.975 nan 8.360 nan 0.000 0.577 63 D N 1.326 121.745 120.400 0.032 0.000 2.091 63 D HA -0.082 4.559 4.640 0.002 0.000 0.199 63 D C 0.601 176.915 176.300 0.023 0.000 0.980 63 D CA 1.578 55.595 54.000 0.028 0.000 0.831 63 D CB -0.126 40.694 40.800 0.034 0.000 0.987 63 D HN 0.172 nan 8.370 nan 0.000 0.460 64 N N 0.399 119.107 118.700 0.014 0.000 2.500 64 N HA 0.066 4.808 4.740 0.002 0.000 0.291 64 N C -1.181 174.321 175.510 -0.013 0.000 1.092 64 N CA -0.417 52.639 53.050 0.010 0.000 0.890 64 N CB 1.850 40.342 38.487 0.008 0.000 1.466 64 N HN -0.005 nan 8.380 nan 0.000 0.507 65 D N 1.877 122.290 120.400 0.022 0.000 2.325 65 D HA -0.018 4.624 4.640 0.002 0.000 0.225 65 D C -0.162 176.133 176.300 -0.009 0.000 1.096 65 D CA -0.014 53.991 54.000 0.007 0.000 0.844 65 D CB -0.521 40.306 40.800 0.044 0.000 0.925 65 D HN 0.412 nan 8.370 nan 0.000 0.513 66 Y N 0.890 121.122 120.300 -0.113 0.000 2.313 66 Y HA 0.490 5.041 4.550 0.002 0.000 0.332 66 Y C -0.705 175.114 175.900 -0.136 0.000 1.071 66 Y CA -1.111 56.933 58.100 -0.093 0.000 1.169 66 Y CB 0.602 39.024 38.460 -0.063 0.000 1.192 66 Y HN 0.009 nan 8.280 nan 0.000 0.487 67 I N 5.915 125.873 120.570 -1.021 0.000 2.865 67 I HA 0.312 4.484 4.170 0.002 0.000 0.302 67 I C -1.298 174.182 176.117 -1.061 0.000 1.140 67 I CA -0.992 59.804 61.300 -0.840 0.000 1.021 67 I CB 1.829 39.599 38.000 -0.383 0.000 1.233 67 I HN 0.650 nan 8.210 nan 0.000 0.427 68 N N 5.819 124.159 118.700 -0.600 0.000 2.555 68 N HA 0.541 5.282 4.740 0.002 0.000 0.244 68 N C -1.309 174.084 175.510 -0.194 0.000 1.114 68 N CA 0.183 53.061 53.050 -0.286 0.000 0.963 68 N CB 0.479 38.948 38.487 -0.030 0.000 1.276 68 N HN 0.689 nan 8.380 nan 0.000 0.510 69 A N 1.751 124.448 122.820 -0.205 0.000 2.577 69 A HA 0.598 4.919 4.320 0.002 0.000 0.297 69 A C -1.126 176.391 177.584 -0.111 0.000 1.060 69 A CA -0.648 51.303 52.037 -0.144 0.000 0.697 69 A CB 1.079 19.973 19.000 -0.177 0.000 1.281 69 A HN 0.345 nan 8.150 nan 0.000 0.402 70 S N 0.544 116.204 115.700 -0.067 0.000 2.521 70 S HA 0.613 5.085 4.470 0.002 0.000 0.295 70 S C -0.972 173.628 174.600 -0.000 0.000 1.098 70 S CA -0.485 57.698 58.200 -0.028 0.000 0.999 70 S CB 1.521 64.711 63.200 -0.017 0.000 1.034 70 S HN 1.111 nan 8.310 nan 0.000 0.483 71 L N 3.940 125.171 121.223 0.013 0.000 2.260 71 L HA 0.538 4.879 4.340 0.002 0.000 0.289 71 L C -1.335 175.515 176.870 -0.033 0.000 1.057 71 L CA -0.253 54.581 54.840 -0.008 0.000 0.811 71 L CB 0.062 42.107 42.059 -0.023 0.000 1.184 71 L HN 0.464 nan 8.230 nan 0.000 0.429 72 I N 5.786 126.320 120.570 -0.060 0.000 2.291 72 I HA 0.303 4.474 4.170 0.002 0.000 0.290 72 I C 0.169 176.042 176.117 -0.407 0.000 1.050 72 I CA -0.165 61.011 61.300 -0.208 0.000 1.245 72 I CB 0.606 38.661 38.000 0.092 0.000 1.405 72 I HN 0.543 nan 8.210 nan 0.000 0.478 73 K N 7.263 127.083 120.400 -0.967 0.000 2.334 73 K HA 0.419 4.741 4.320 0.002 0.000 0.265 73 K C -0.903 175.392 176.600 -0.508 0.000 1.039 73 K CA -0.628 55.317 56.287 -0.569 0.000 0.920 73 K CB 0.622 32.885 32.500 -0.393 0.000 1.160 73 K HN 0.324 nan 8.250 nan 0.000 0.451 74 M N 4.073 123.536 119.600 -0.228 0.000 2.261 74 M HA 0.076 4.557 4.480 0.002 0.000 0.349 74 M C 0.935 177.213 176.300 -0.037 0.000 1.305 74 M CA 0.178 55.436 55.300 -0.069 0.000 1.240 74 M CB 0.554 33.173 32.600 0.032 0.000 1.394 74 M HN 0.732 nan 8.290 nan 0.000 0.438 75 E N 2.668 122.872 120.200 0.007 0.000 2.028 75 E HA -0.199 4.152 4.350 0.002 0.000 0.191 75 E C 1.416 178.027 176.600 0.017 0.000 0.988 75 E CA 1.436 57.846 56.400 0.016 0.000 0.799 75 E CB 0.292 30.027 29.700 0.058 0.000 0.755 75 E HN 0.772 nan 8.360 nan 0.000 0.447 76 E N -0.367 119.855 120.200 0.036 0.000 2.152 76 E HA -0.131 4.220 4.350 0.002 0.000 0.192 76 E C 1.774 178.384 176.600 0.018 0.000 0.983 76 E CA 0.790 57.208 56.400 0.029 0.000 0.818 76 E CB -0.049 29.675 29.700 0.041 0.000 0.758 76 E HN 0.305 nan 8.360 nan 0.000 0.467 77 A N 0.393 123.224 122.820 0.019 0.000 2.066 77 A HA -0.109 4.213 4.320 0.002 0.000 0.218 77 A C 0.816 178.388 177.584 -0.020 0.000 1.157 77 A CA 0.899 52.941 52.037 0.008 0.000 0.670 77 A CB -0.167 18.848 19.000 0.026 0.000 0.804 77 A HN 0.412 nan 8.150 nan 0.000 0.453 78 Q N -1.838 117.943 119.800 -0.033 0.000 2.478 78 Q HA -0.209 4.132 4.340 0.002 0.000 0.286 78 Q C -0.016 175.925 176.000 -0.098 0.000 1.299 78 Q CA 1.104 56.873 55.803 -0.057 0.000 0.826 78 Q CB -1.525 27.188 28.738 -0.042 0.000 1.199 78 Q HN 0.773 nan 8.270 nan 0.000 0.451 79 R N -0.112 120.306 120.500 -0.137 0.000 2.673 79 R HA 0.644 4.986 4.340 0.002 0.000 0.281 79 R C -1.259 174.822 176.300 -0.364 0.000 0.991 79 R CA -0.368 55.577 56.100 -0.260 0.000 0.896 79 R CB 1.934 32.055 30.300 -0.299 0.000 1.201 79 R HN 0.052 nan 8.270 nan 0.000 0.457 80 S N 1.951 117.391 115.700 -0.432 0.000 2.568 80 S HA 0.637 5.108 4.470 0.002 0.000 0.302 80 S C -1.684 172.588 174.600 -0.548 0.000 1.082 80 S CA -0.451 57.516 58.200 -0.388 0.000 1.009 80 S CB 1.009 64.079 63.200 -0.218 0.000 1.069 80 S HN 0.435 nan 8.310 nan 0.000 0.500 81 Y N 0.266 120.528 120.300 -0.063 0.000 2.524 81 Y HA 0.564 5.115 4.550 0.002 0.000 0.347 81 Y C -0.348 175.525 175.900 -0.045 0.000 1.005 81 Y CA -0.941 57.144 58.100 -0.025 0.000 1.025 81 Y CB 0.878 39.352 38.460 0.024 0.000 1.275 81 Y HN 0.427 nan 8.280 nan 0.000 0.460 82 I N 3.994 124.630 120.570 0.111 0.000 2.312 82 I HA 0.253 4.425 4.170 0.002 0.000 0.290 82 I C -1.148 174.993 176.117 0.040 0.000 1.008 82 I CA -0.498 60.819 61.300 0.029 0.000 1.226 82 I CB 0.716 38.683 38.000 -0.055 0.000 1.371 82 I HN 0.308 nan 8.210 nan 0.000 0.468 83 L N 6.293 127.533 121.223 0.028 0.000 2.307 83 L HA 0.601 4.942 4.340 0.002 0.000 0.284 83 L C 0.147 177.010 176.870 -0.012 0.000 1.023 83 L CA 0.115 54.963 54.840 0.015 0.000 0.810 83 L CB 1.729 43.792 42.059 0.008 0.000 1.231 83 L HN 0.499 nan 8.230 nan 0.000 0.423 84 T N 1.614 116.173 114.554 0.008 0.000 2.864 84 T HA 0.446 4.797 4.350 0.002 0.000 0.299 84 T C -0.999 173.710 174.700 0.015 0.000 1.166 84 T CA -0.681 61.412 62.100 -0.011 0.000 1.007 84 T CB 1.365 70.212 68.868 -0.035 0.000 1.219 84 T HN 0.664 nan 8.240 nan 0.000 0.506 85 Q N 1.380 121.170 119.800 -0.017 0.000 2.443 85 Q HA 0.533 4.874 4.340 0.002 0.000 0.232 85 Q C 0.583 176.513 176.000 -0.117 0.000 1.026 85 Q CA -0.699 55.101 55.803 -0.005 0.000 0.924 85 Q CB 0.158 28.898 28.738 0.003 0.000 1.256 85 Q HN 0.760 nan 8.270 nan 0.000 0.519 86 G N 2.140 110.898 108.800 -0.071 0.000 2.313 86 G HA2 0.254 4.215 3.960 0.002 0.000 0.250 86 G HA3 0.254 4.215 3.960 0.002 0.000 0.250 86 G C -2.357 172.354 174.900 -0.315 0.000 1.281 86 G CA -0.885 44.060 45.100 -0.259 0.000 0.917 86 G HN 0.484 nan 8.290 nan 0.000 0.501 87 P HA 0.100 nan 4.420 nan 0.000 0.267 87 P C 0.125 177.300 177.300 -0.208 0.000 1.200 87 P CA -0.015 62.839 63.100 -0.410 0.000 0.772 87 P CB 0.749 32.041 31.700 -0.680 0.000 0.855 88 L N 4.817 125.960 121.223 -0.134 0.000 2.376 88 L HA 0.363 4.704 4.340 0.002 0.000 0.267 88 L C -1.256 175.582 176.870 -0.053 0.000 1.035 88 L CA -2.062 52.729 54.840 -0.082 0.000 0.800 88 L CB 0.773 42.793 42.059 -0.065 0.000 1.290 88 L HN 0.261 nan 8.230 nan 0.000 0.462 89 P HA -0.132 nan 4.420 nan 0.000 0.219 89 P C 0.368 177.661 177.300 -0.011 0.000 1.146 89 P CA 1.134 64.229 63.100 -0.009 0.000 0.808 89 P CB 0.018 31.713 31.700 -0.009 0.000 0.779 90 N N -2.187 116.496 118.700 -0.029 0.000 2.236 90 N HA 0.014 4.755 4.740 0.002 0.000 0.196 90 N C 0.656 176.074 175.510 -0.154 0.000 1.114 90 N CA 0.687 53.709 53.050 -0.047 0.000 0.859 90 N CB -0.715 37.771 38.487 -0.002 0.000 0.982 90 N HN 0.135 nan 8.380 nan 0.000 0.493 91 T N -3.900 110.568 114.554 -0.143 0.000 3.132 91 T HA 0.235 4.586 4.350 0.002 0.000 0.274 91 T C 1.368 175.942 174.700 -0.209 0.000 1.011 91 T CA -0.265 61.708 62.100 -0.212 0.000 0.899 91 T CB -0.932 67.957 68.868 0.035 0.000 1.089 91 T HN 0.100 nan 8.240 nan 0.000 0.543 92 C N 1.348 120.554 119.300 -0.156 0.000 2.440 92 C HA 0.217 4.678 4.460 0.002 0.000 0.278 92 C C 3.049 177.867 174.990 -0.286 0.000 1.295 92 C CA 0.782 59.716 59.018 -0.139 0.000 1.738 92 C CB -1.293 26.533 27.740 0.143 0.000 1.987 92 C HN 0.765 nan 8.230 nan 0.000 0.492 93 G N -0.141 108.528 108.800 -0.219 0.000 2.418 93 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 93 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 93 G C 1.090 175.944 174.900 -0.076 0.000 1.158 93 G CA 0.922 45.912 45.100 -0.183 0.000 0.771 93 G HN 0.739 nan 8.290 nan 0.000 0.545 94 H N -1.034 118.013 119.070 -0.039 0.000 2.353 94 H HA -0.125 4.432 4.556 0.002 0.000 0.298 94 H C 2.222 177.472 175.328 -0.130 0.000 1.103 94 H CA 1.277 57.284 56.048 -0.068 0.000 1.293 94 H CB -0.205 29.517 29.762 -0.068 0.000 1.372 94 H HN 0.397 nan 8.280 nan 0.000 0.501 95 F N 0.401 120.206 119.950 -0.240 0.000 2.102 95 F HA -0.216 4.312 4.527 0.002 0.000 0.298 95 F C 1.661 177.166 175.800 -0.490 0.000 1.105 95 F CA 1.329 59.048 58.000 -0.468 0.000 1.239 95 F CB -0.409 38.138 39.000 -0.754 0.000 0.991 95 F HN 0.100 nan 8.300 nan 0.000 0.474 96 W N 0.909 122.160 121.300 -0.081 0.000 2.436 96 W HA -0.072 4.589 4.660 0.002 0.000 0.284 96 W C 2.574 179.044 176.519 -0.081 0.000 1.225 96 W CA 1.123 58.398 57.345 -0.117 0.000 1.271 96 W CB -0.514 28.824 29.460 -0.203 0.000 1.114 96 W HN 0.131 nan 8.180 nan 0.000 0.559 97 E N 0.798 121.054 120.200 0.093 0.000 2.077 97 E HA -0.305 4.047 4.350 0.002 0.000 0.193 97 E C 2.136 178.735 176.600 -0.003 0.000 0.989 97 E CA 1.709 58.151 56.400 0.071 0.000 0.800 97 E CB -0.360 29.370 29.700 0.049 0.000 0.746 97 E HN 0.307 nan 8.360 nan 0.000 0.452 98 M N 0.319 119.833 119.600 -0.142 0.000 2.117 98 M HA -0.153 4.328 4.480 0.002 0.000 0.262 98 M C 2.087 178.257 176.300 -0.217 0.000 1.065 98 M CA 1.348 56.509 55.300 -0.232 0.000 1.114 98 M CB 0.042 32.441 32.600 -0.335 0.000 1.361 98 M HN 0.074 nan 8.290 nan 0.000 0.408 99 V N 0.109 119.863 119.914 -0.267 0.000 2.332 99 V HA -0.318 3.803 4.120 0.002 0.000 0.248 99 V C 2.145 178.256 176.094 0.027 0.000 1.055 99 V CA 2.230 64.439 62.300 -0.152 0.000 1.038 99 V CB -1.110 30.664 31.823 -0.081 0.000 0.651 99 V HN 0.765 nan 8.190 nan 0.000 0.450 100 W N 1.214 122.502 121.300 -0.021 0.000 2.354 100 W HA -0.162 4.499 4.660 0.001 0.000 0.315 100 W C 2.370 178.867 176.519 -0.038 0.000 1.206 100 W CA 2.085 59.435 57.345 0.007 0.000 1.290 100 W CB -0.225 29.255 29.460 0.034 0.000 1.152 100 W HN 0.354 nan 8.180 nan 0.000 0.489 101 E N -0.233 120.048 120.200 0.135 0.000 2.110 101 E HA -0.247 4.104 4.350 0.002 0.000 0.193 101 E C 1.976 178.521 176.600 -0.091 0.000 0.988 101 E CA 1.141 57.529 56.400 -0.022 0.000 0.804 101 E CB -0.299 29.186 29.700 -0.357 0.000 0.745 101 E HN 0.228 nan 8.360 nan 0.000 0.458 102 Q N 0.348 120.077 119.800 -0.118 0.000 2.444 102 Q HA 0.012 4.353 4.340 0.002 0.000 0.206 102 Q C 0.008 175.947 176.000 -0.102 0.000 0.948 102 Q CA 0.312 56.056 55.803 -0.098 0.000 0.946 102 Q CB 0.220 28.890 28.738 -0.113 0.000 1.027 102 Q HN 0.224 nan 8.270 nan 0.000 0.513 103 K N 0.504 120.809 120.400 -0.157 0.000 3.069 103 K HA -0.119 4.202 4.320 0.002 0.000 0.267 103 K C -0.519 176.012 176.600 -0.115 0.000 1.082 103 K CA 0.379 56.555 56.287 -0.185 0.000 0.782 103 K CB -1.880 30.535 32.500 -0.142 0.000 1.230 103 K HN 0.109 nan 8.250 nan 0.000 0.488 104 S N 0.207 115.845 115.700 -0.104 0.000 2.572 104 S HA 0.177 4.649 4.470 0.002 0.000 0.279 104 S C 1.245 175.787 174.600 -0.097 0.000 1.341 104 S CA -0.352 57.803 58.200 -0.076 0.000 1.043 104 S CB 1.651 64.810 63.200 -0.070 0.000 0.887 104 S HN 0.483 nan 8.310 nan 0.000 0.516 105 R N 1.193 121.602 120.500 -0.151 0.000 2.279 105 R HA 0.297 4.638 4.340 0.002 0.000 0.195 105 R C 0.548 176.824 176.300 -0.040 0.000 0.905 105 R CA 0.584 56.538 56.100 -0.244 0.000 1.044 105 R CB 0.090 29.932 30.300 -0.763 0.000 1.056 105 R HN 0.683 nan 8.270 nan 0.000 0.535 106 G N -0.297 108.530 108.800 0.044 0.000 2.620 106 G HA2 0.571 4.532 3.960 0.002 0.000 0.301 106 G HA3 0.571 4.532 3.960 0.002 0.000 0.301 106 G C -1.789 173.228 174.900 0.195 0.000 1.347 106 G CA -0.506 44.710 45.100 0.194 0.000 0.971 106 G HN -0.000 nan 8.290 nan 0.000 0.488 107 V N 1.358 121.441 119.914 0.281 0.000 2.483 107 V HA 0.449 4.570 4.120 0.002 0.000 0.297 107 V C -0.336 175.878 176.094 0.201 0.000 1.027 107 V CA -0.701 61.762 62.300 0.271 0.000 0.855 107 V CB 1.673 33.774 31.823 0.464 0.000 0.995 107 V HN 0.580 nan 8.190 nan 0.000 0.424 108 V N 6.264 126.224 119.914 0.076 0.000 2.370 108 V HA 0.500 4.621 4.120 0.002 0.000 0.279 108 V C -0.053 175.886 176.094 -0.259 0.000 1.029 108 V CA -0.313 61.945 62.300 -0.070 0.000 0.870 108 V CB 1.480 33.122 31.823 -0.301 0.000 0.984 108 V HN 0.913 nan 8.190 nan 0.000 0.451 109 M N 5.871 125.271 119.600 -0.333 0.000 2.181 109 M HA 0.513 4.994 4.480 0.002 0.000 0.323 109 M C -0.563 175.547 176.300 -0.316 0.000 1.004 109 M CA -0.357 54.573 55.300 -0.616 0.000 0.941 109 M CB 1.272 33.511 32.600 -0.603 0.000 1.579 109 M HN 0.561 nan 8.290 nan 0.000 0.427 110 L N 4.389 125.365 121.223 -0.413 0.000 2.766 110 L HA 0.281 4.622 4.340 0.002 0.000 0.242 110 L C 0.326 177.064 176.870 -0.219 0.000 1.136 110 L CA -0.336 54.308 54.840 -0.327 0.000 0.933 110 L CB -0.416 41.268 42.059 -0.625 0.000 1.241 110 L HN 0.726 nan 8.230 nan 0.000 0.522 111 N N -0.255 118.384 118.700 -0.102 0.000 2.545 111 N HA 0.444 5.185 4.740 0.002 0.000 0.289 111 N C -0.681 174.976 175.510 0.246 0.000 1.279 111 N CA -0.805 52.256 53.050 0.018 0.000 0.824 111 N CB 1.646 40.125 38.487 -0.012 0.000 1.395 111 N HN -0.081 nan 8.380 nan 0.000 0.526 112 R N -0.484 120.156 120.500 0.234 0.000 2.758 112 R HA 0.422 4.763 4.340 0.002 0.000 0.265 112 R C 1.211 177.658 176.300 0.246 0.000 1.016 112 R CA -0.902 55.386 56.100 0.314 0.000 1.040 112 R CB 1.598 32.031 30.300 0.222 0.000 1.152 112 R HN 0.297 nan 8.270 nan 0.000 0.503 113 V N 1.050 121.120 119.914 0.260 0.000 2.343 113 V HA -0.139 3.982 4.120 0.002 0.000 0.247 113 V C 0.982 177.150 176.094 0.123 0.000 1.051 113 V CA 1.562 63.970 62.300 0.180 0.000 1.036 113 V CB -0.173 31.727 31.823 0.128 0.000 0.654 113 V HN 0.607 nan 8.190 nan 0.000 0.451 114 M N 0.134 119.804 119.600 0.116 0.000 2.311 114 M HA 0.443 4.924 4.480 0.002 0.000 0.325 114 M C -1.165 175.192 176.300 0.094 0.000 1.061 114 M CA -0.081 55.272 55.300 0.088 0.000 0.957 114 M CB 1.585 34.225 32.600 0.068 0.000 1.646 114 M HN 0.145 nan 8.290 nan 0.000 0.434 115 E N 4.094 124.347 120.200 0.088 0.000 2.278 115 E HA 0.294 4.645 4.350 0.002 0.000 0.272 115 E C -1.122 175.526 176.600 0.081 0.000 0.890 115 E CA -0.753 55.699 56.400 0.087 0.000 0.770 115 E CB 1.773 31.525 29.700 0.086 0.000 1.212 115 E HN 0.693 nan 8.360 nan 0.000 0.415 116 K N 1.246 121.690 120.400 0.073 0.000 3.077 116 K HA -0.283 4.039 4.320 0.002 0.000 0.264 116 K C 0.678 177.314 176.600 0.060 0.000 1.008 116 K CA 0.631 56.958 56.287 0.067 0.000 0.740 116 K CB -1.501 31.045 32.500 0.076 0.000 1.273 116 K HN 1.100 nan 8.250 nan 0.000 0.477 117 G N -1.165 107.668 108.800 0.055 0.000 2.184 117 G HA2 -0.353 3.608 3.960 0.002 0.000 0.264 117 G HA3 -0.353 3.608 3.960 0.002 0.000 0.264 117 G C 0.062 174.992 174.900 0.049 0.000 0.975 117 G CA 0.593 45.721 45.100 0.047 0.000 0.642 117 G HN 0.433 nan 8.290 nan 0.000 0.536 118 S N 0.069 115.806 115.700 0.061 0.000 2.568 118 S HA 0.747 5.218 4.470 0.002 0.000 0.302 118 S C -0.135 174.504 174.600 0.065 0.000 1.082 118 S CA -0.810 57.428 58.200 0.063 0.000 1.009 118 S CB 1.648 64.898 63.200 0.083 0.000 1.069 118 S HN 0.238 nan 8.310 nan 0.000 0.500 119 L N 3.524 124.779 121.223 0.052 0.000 2.295 119 L HA 0.336 4.677 4.340 0.002 0.000 0.288 119 L C 1.149 178.051 176.870 0.053 0.000 1.079 119 L CA 0.177 55.045 54.840 0.047 0.000 0.830 119 L CB 0.404 42.477 42.059 0.024 0.000 1.200 119 L HN 0.675 nan 8.230 nan 0.000 0.438 120 K N 1.420 121.868 120.400 0.080 0.000 2.379 120 K HA 0.124 4.445 4.320 0.002 0.000 0.194 120 K C 0.316 176.967 176.600 0.085 0.000 1.031 120 K CA 0.287 56.636 56.287 0.104 0.000 1.037 120 K CB 0.525 33.099 32.500 0.122 0.000 0.824 120 K HN 0.543 nan 8.250 nan 0.000 0.516 121 C N 0.228 119.575 119.300 0.078 0.000 3.199 121 C HA 0.583 5.044 4.460 0.002 0.000 0.392 121 C C -0.756 174.283 174.990 0.081 0.000 1.050 121 C CA -1.050 58.019 59.018 0.086 0.000 1.222 121 C CB 0.855 28.720 27.740 0.208 0.000 1.595 121 C HN 0.471 nan 8.230 nan 0.000 0.560 122 A N 3.136 125.989 122.820 0.055 0.000 2.346 122 A HA 0.529 4.850 4.320 0.002 0.000 0.252 122 A C 0.085 177.714 177.584 0.076 0.000 1.089 122 A CA 0.099 52.165 52.037 0.048 0.000 0.797 122 A CB 0.208 19.227 19.000 0.031 0.000 1.047 122 A HN 0.979 nan 8.150 nan 0.000 0.494 123 Q N 0.839 120.600 119.800 -0.065 0.000 2.534 123 Q HA 0.256 4.597 4.340 0.002 0.000 0.223 123 Q C -0.295 175.571 176.000 -0.224 0.000 1.239 123 Q CA 0.364 55.970 55.803 -0.328 0.000 0.936 123 Q CB -0.555 27.963 28.738 -0.366 0.000 1.457 123 Q HN 0.694 nan 8.270 nan 0.000 0.547 124 Y N 1.182 121.444 120.300 -0.063 0.000 2.466 124 Y HA 0.345 4.897 4.550 0.002 0.000 0.272 124 Y C -0.537 175.680 175.900 0.528 0.000 1.169 124 Y CA -1.207 57.023 58.100 0.217 0.000 1.285 124 Y CB -0.335 38.136 38.460 0.019 0.000 1.078 124 Y HN 0.390 nan 8.280 nan 0.000 0.523 125 W N 0.596 121.793 121.300 -0.171 0.000 2.864 125 W HA 0.795 5.456 4.660 0.002 0.000 0.343 125 W C -3.190 173.261 176.519 -0.114 0.000 1.109 125 W CA -3.237 54.042 57.345 -0.110 0.000 1.192 125 W CB 0.898 30.153 29.460 -0.342 0.000 1.426 125 W HN -0.334 nan 8.180 nan 0.000 0.529 126 P HA 0.096 nan 4.420 nan 0.000 0.276 126 P C -0.188 177.045 177.300 -0.111 0.000 1.230 126 P CA 0.195 63.204 63.100 -0.151 0.000 0.776 126 P CB 1.660 33.317 31.700 -0.072 0.000 0.888 127 Q N 1.128 120.816 119.800 -0.187 0.000 2.398 127 Q HA 0.060 4.401 4.340 0.002 0.000 0.204 127 Q C 0.162 176.154 176.000 -0.013 0.000 0.932 127 Q CA 0.900 56.656 55.803 -0.078 0.000 0.916 127 Q CB 0.212 28.866 28.738 -0.140 0.000 1.024 127 Q HN 0.479 nan 8.270 nan 0.000 0.504 128 K N -0.105 120.274 120.400 -0.034 0.000 2.443 128 K HA 0.171 4.492 4.320 0.002 0.000 0.252 128 K C -0.346 176.240 176.600 -0.025 0.000 0.933 128 K CA -0.365 55.908 56.287 -0.023 0.000 0.792 128 K CB 1.852 34.329 32.500 -0.038 0.000 1.185 128 K HN -0.172 nan 8.250 nan 0.000 0.425 129 E N 1.651 121.843 120.200 -0.013 0.000 2.086 129 E HA -0.283 4.068 4.350 0.002 0.000 0.200 129 E C 1.533 178.115 176.600 -0.030 0.000 1.012 129 E CA 1.907 58.297 56.400 -0.017 0.000 0.812 129 E CB 0.147 29.840 29.700 -0.011 0.000 0.743 129 E HN 0.626 nan 8.360 nan 0.000 0.453 130 E N 0.865 121.046 120.200 -0.031 0.000 2.418 130 E HA -0.137 4.214 4.350 0.002 0.000 0.197 130 E C 0.103 176.673 176.600 -0.049 0.000 1.026 130 E CA 0.777 57.155 56.400 -0.037 0.000 0.862 130 E CB 0.061 29.742 29.700 -0.031 0.000 0.799 130 E HN 0.094 nan 8.360 nan 0.000 0.518 131 K N 2.653 123.018 120.400 -0.058 0.000 2.533 131 K HA 0.085 4.406 4.320 0.002 0.000 0.207 131 K C 0.017 176.560 176.600 -0.095 0.000 1.052 131 K CA -0.354 55.887 56.287 -0.077 0.000 1.030 131 K CB 0.844 33.296 32.500 -0.079 0.000 1.522 131 K HN 0.179 nan 8.250 nan 0.000 0.543 132 E N 2.763 122.905 120.200 -0.097 0.000 2.392 132 E HA 0.102 4.454 4.350 0.002 0.000 0.256 132 E C -0.449 176.046 176.600 -0.175 0.000 1.145 132 E CA -0.014 56.315 56.400 -0.119 0.000 0.929 132 E CB 0.898 30.536 29.700 -0.104 0.000 0.998 132 E HN 0.239 nan 8.360 nan 0.000 0.442 133 M N 1.624 121.084 119.600 -0.234 0.000 2.336 133 M HA 0.426 4.907 4.480 0.002 0.000 0.342 133 M C -0.303 175.677 176.300 -0.533 0.000 1.128 133 M CA -0.678 54.370 55.300 -0.420 0.000 1.016 133 M CB 1.557 33.851 32.600 -0.510 0.000 1.665 133 M HN 0.339 nan 8.290 nan 0.000 0.445 134 I N 3.044 123.272 120.570 -0.570 0.000 2.406 134 I HA 0.351 4.523 4.170 0.002 0.000 0.290 134 I C -1.232 174.538 176.117 -0.579 0.000 0.999 134 I CA -0.471 60.568 61.300 -0.435 0.000 1.124 134 I CB 1.412 39.279 38.000 -0.222 0.000 1.289 134 I HN 0.584 nan 8.210 nan 0.000 0.441 135 F N 4.929 124.863 119.950 -0.027 0.000 2.334 135 F HA 0.317 4.845 4.527 0.002 0.000 0.365 135 F C 1.597 177.389 175.800 -0.013 0.000 1.124 135 F CA -0.458 57.545 58.000 0.004 0.000 1.166 135 F CB 0.474 39.511 39.000 0.062 0.000 1.355 135 F HN 0.511 nan 8.300 nan 0.000 0.532 136 E N 1.576 121.814 120.200 0.063 0.000 2.031 136 E HA -0.229 4.122 4.350 0.002 0.000 0.193 136 E C 1.749 178.386 176.600 0.061 0.000 0.994 136 E CA 1.742 58.161 56.400 0.033 0.000 0.800 136 E CB -0.023 29.681 29.700 0.007 0.000 0.752 136 E HN 0.708 nan 8.360 nan 0.000 0.447 137 D N 0.367 120.818 120.400 0.085 0.000 2.116 137 D HA -0.172 4.469 4.640 0.002 0.000 0.193 137 D C 1.829 178.185 176.300 0.093 0.000 0.998 137 D CA 2.133 56.184 54.000 0.085 0.000 0.836 137 D CB -0.774 40.078 40.800 0.086 0.000 0.951 137 D HN 0.248 nan 8.370 nan 0.000 0.449 138 T N -4.312 110.312 114.554 0.117 0.000 3.069 138 T HA 0.143 4.494 4.350 0.002 0.000 0.252 138 T C 0.437 175.162 174.700 0.040 0.000 1.053 138 T CA -0.052 62.103 62.100 0.091 0.000 0.964 138 T CB -0.471 68.462 68.868 0.109 0.000 1.005 138 T HN 0.057 nan 8.240 nan 0.000 0.532 139 N N 0.644 119.368 118.700 0.040 0.000 2.738 139 N HA -0.109 4.632 4.740 0.002 0.000 0.249 139 N C -1.145 174.331 175.510 -0.057 0.000 1.047 139 N CA 0.373 53.413 53.050 -0.016 0.000 0.707 139 N CB -1.784 36.673 38.487 -0.049 0.000 0.937 139 N HN 0.663 nan 8.380 nan 0.000 0.545 140 L N -0.603 120.640 121.223 0.034 0.000 2.370 140 L HA 0.542 4.883 4.340 0.002 0.000 0.266 140 L C 0.271 177.181 176.870 0.067 0.000 1.002 140 L CA -0.808 54.041 54.840 0.015 0.000 0.818 140 L CB 2.161 44.276 42.059 0.093 0.000 1.325 140 L HN 0.029 nan 8.230 nan 0.000 0.418 141 K N 2.109 122.498 120.400 -0.020 0.000 2.318 141 K HA 0.761 5.083 4.320 0.002 0.000 0.249 141 K C -1.888 174.672 176.600 -0.066 0.000 0.942 141 K CA -0.682 55.567 56.287 -0.063 0.000 0.808 141 K CB 2.253 34.703 32.500 -0.083 0.000 1.189 141 K HN 0.415 nan 8.250 nan 0.000 0.428 142 L N 2.169 123.326 121.223 -0.110 0.000 2.438 142 L HA 0.518 4.859 4.340 0.002 0.000 0.270 142 L C -1.640 175.153 176.870 -0.128 0.000 0.972 142 L CA 0.151 54.897 54.840 -0.158 0.000 0.831 142 L CB 2.390 44.309 42.059 -0.233 0.000 1.273 142 L HN 0.686 nan 8.230 nan 0.000 0.405 143 T N 5.079 119.573 114.554 -0.100 0.000 2.881 143 T HA 0.441 4.792 4.350 0.002 0.000 0.290 143 T C -0.942 173.733 174.700 -0.041 0.000 1.000 143 T CA -0.418 61.643 62.100 -0.065 0.000 0.978 143 T CB 1.550 70.388 68.868 -0.049 0.000 0.997 143 T HN 0.579 nan 8.240 nan 0.000 0.443 144 L N 4.720 125.934 121.223 -0.015 0.000 2.477 144 L HA 0.239 4.580 4.340 0.002 0.000 0.272 144 L C 0.536 177.406 176.870 0.001 0.000 1.157 144 L CA 0.272 55.120 54.840 0.013 0.000 0.889 144 L CB -0.124 41.961 42.059 0.043 0.000 1.158 144 L HN 0.606 nan 8.230 nan 0.000 0.473 145 I N 2.293 122.863 120.570 0.001 0.000 2.729 145 I HA 0.187 4.358 4.170 0.002 0.000 0.256 145 I C 0.800 176.918 176.117 0.001 0.000 1.115 145 I CA 1.012 62.311 61.300 -0.002 0.000 1.446 145 I CB -0.905 37.093 38.000 -0.003 0.000 1.176 145 I HN 0.793 nan 8.210 nan 0.000 0.446 146 S N 0.398 116.100 115.700 0.003 0.000 2.636 146 S HA 0.617 5.088 4.470 0.002 0.000 0.266 146 S C -1.164 173.439 174.600 0.005 0.000 1.147 146 S CA -0.950 57.253 58.200 0.004 0.000 0.815 146 S CB 2.448 65.647 63.200 -0.001 0.000 1.119 146 S HN 0.253 nan 8.310 nan 0.000 0.470 147 E N -0.148 120.055 120.200 0.005 0.000 2.390 147 E HA 0.648 4.999 4.350 0.002 0.000 0.277 147 E C -2.140 174.453 176.600 -0.012 0.000 0.939 147 E CA -0.841 55.561 56.400 0.003 0.000 0.769 147 E CB 1.831 31.551 29.700 0.033 0.000 1.251 147 E HN 0.474 nan 8.360 nan 0.000 0.450 148 D N 2.094 122.477 120.400 -0.028 0.000 2.440 148 D HA 0.303 4.944 4.640 0.002 0.000 0.252 148 D C -1.162 175.080 176.300 -0.097 0.000 1.180 148 D CA -0.463 53.508 54.000 -0.048 0.000 0.894 148 D CB 0.760 41.541 40.800 -0.030 0.000 1.111 148 D HN 0.491 nan 8.370 nan 0.000 0.544 149 I N 4.250 124.761 120.570 -0.100 0.000 2.337 149 I HA 0.200 4.371 4.170 0.002 0.000 0.291 149 I C 0.930 176.913 176.117 -0.223 0.000 1.046 149 I CA -0.427 60.787 61.300 -0.143 0.000 1.324 149 I CB 0.614 38.568 38.000 -0.076 0.000 1.409 149 I HN 0.041 nan 8.210 nan 0.000 0.494 150 K N 3.401 123.556 120.400 -0.407 0.000 2.393 150 K HA 0.403 4.724 4.320 0.002 0.000 0.241 150 K C 1.110 177.512 176.600 -0.330 0.000 1.055 150 K CA -0.453 55.547 56.287 -0.480 0.000 0.951 150 K CB 1.162 33.075 32.500 -0.978 0.000 1.285 150 K HN 0.561 nan 8.250 nan 0.000 0.500 151 S N -0.483 115.106 115.700 -0.185 0.000 2.395 151 S HA -0.137 4.334 4.470 0.002 0.000 0.225 151 S C 1.512 176.141 174.600 0.048 0.000 1.027 151 S CA 1.023 59.221 58.200 -0.003 0.000 0.965 151 S CB -0.438 62.846 63.200 0.141 0.000 0.812 151 S HN 0.672 nan 8.310 nan 0.000 0.482 152 Y N 0.250 120.483 120.300 -0.112 0.000 2.641 152 Y HA 0.625 5.176 4.550 0.002 0.000 0.248 152 Y C -0.169 175.640 175.900 -0.152 0.000 1.170 152 Y CA -2.098 55.935 58.100 -0.112 0.000 1.201 152 Y CB -0.478 37.923 38.460 -0.099 0.000 1.232 152 Y HN 0.380 nan 8.280 nan 0.000 0.537 153 Y N -2.386 117.564 120.300 -0.583 0.000 2.604 153 Y HA 0.789 5.340 4.550 0.002 0.000 0.331 153 Y C -1.411 174.354 175.900 -0.225 0.000 1.158 153 Y CA -1.767 56.063 58.100 -0.450 0.000 1.056 153 Y CB 1.118 39.290 38.460 -0.481 0.000 1.330 153 Y HN -0.103 nan 8.280 nan 0.000 0.457 154 T N 2.651 117.196 114.554 -0.015 0.000 2.861 154 T HA 0.614 4.965 4.350 0.002 0.000 0.287 154 T C -1.251 173.518 174.700 0.115 0.000 1.003 154 T CA -0.730 61.353 62.100 -0.028 0.000 0.977 154 T CB 1.717 70.584 68.868 -0.002 0.000 0.996 154 T HN 0.610 nan 8.240 nan 0.000 0.448 155 V N 4.384 124.322 119.914 0.040 0.000 2.398 155 V HA 0.538 4.659 4.120 0.002 0.000 0.286 155 V C 0.089 176.123 176.094 -0.100 0.000 1.026 155 V CA -0.833 61.419 62.300 -0.080 0.000 0.868 155 V CB 1.250 33.029 31.823 -0.073 0.000 0.982 155 V HN 0.711 nan 8.190 nan 0.000 0.443 156 R N 3.342 123.760 120.500 -0.136 0.000 2.637 156 R HA 0.546 4.887 4.340 0.002 0.000 0.291 156 R C -0.747 175.494 176.300 -0.098 0.000 0.963 156 R CA -0.734 55.324 56.100 -0.069 0.000 0.901 156 R CB 2.372 32.659 30.300 -0.022 0.000 1.160 156 R HN 0.707 nan 8.270 nan 0.000 0.457 157 Q N 3.459 123.226 119.800 -0.055 0.000 2.314 157 Q HA 0.382 4.724 4.340 0.002 0.000 0.259 157 Q C -1.220 174.769 176.000 -0.017 0.000 0.951 157 Q CA -0.424 55.355 55.803 -0.041 0.000 0.909 157 Q CB 0.943 29.664 28.738 -0.027 0.000 1.236 157 Q HN 0.494 nan 8.270 nan 0.000 0.444 158 L N 2.708 123.925 121.223 -0.010 0.000 2.330 158 L HA 0.562 4.903 4.340 0.002 0.000 0.271 158 L C -0.414 176.446 176.870 -0.016 0.000 1.013 158 L CA -0.757 54.071 54.840 -0.020 0.000 0.816 158 L CB 2.020 44.057 42.059 -0.036 0.000 1.287 158 L HN 0.648 nan 8.230 nan 0.000 0.435 159 E N 2.282 122.464 120.200 -0.030 0.000 2.165 159 E HA 0.453 4.804 4.350 0.002 0.000 0.266 159 E C -1.720 174.868 176.600 -0.021 0.000 0.889 159 E CA -0.808 55.590 56.400 -0.003 0.000 0.756 159 E CB 1.982 31.685 29.700 0.005 0.000 1.131 159 E HN 0.365 nan 8.360 nan 0.000 0.411 160 L N 4.131 125.382 121.223 0.047 0.000 2.307 160 L HA 0.461 4.802 4.340 0.002 0.000 0.284 160 L C -1.014 175.962 176.870 0.178 0.000 1.023 160 L CA -0.207 54.674 54.840 0.068 0.000 0.810 160 L CB 1.563 43.732 42.059 0.182 0.000 1.231 160 L HN 0.674 nan 8.230 nan 0.000 0.423 161 E N 3.765 123.981 120.200 0.027 0.000 2.224 161 E HA 0.237 4.588 4.350 0.002 0.000 0.265 161 E C -1.145 175.274 176.600 -0.302 0.000 0.878 161 E CA -0.756 55.618 56.400 -0.044 0.000 0.759 161 E CB 1.122 30.804 29.700 -0.029 0.000 1.164 161 E HN 0.622 nan 8.360 nan 0.000 0.414 162 N N 5.608 123.939 118.700 -0.616 0.000 2.402 162 N HA 0.054 4.795 4.740 0.002 0.000 0.252 162 N C 0.691 176.009 175.510 -0.321 0.000 1.118 162 N CA 0.120 52.708 53.050 -0.770 0.000 0.945 162 N CB 0.581 38.340 38.487 -1.213 0.000 1.147 162 N HN 0.697 nan 8.380 nan 0.000 0.495 163 L N 2.290 123.379 121.223 -0.222 0.000 2.275 163 L HA -0.116 4.225 4.340 0.002 0.000 0.215 163 L C 1.842 178.656 176.870 -0.094 0.000 1.119 163 L CA 0.913 55.680 54.840 -0.122 0.000 0.790 163 L CB -0.341 41.664 42.059 -0.090 0.000 0.919 163 L HN 0.480 nan 8.230 nan 0.000 0.443 164 T N -1.703 112.784 114.554 -0.111 0.000 2.821 164 T HA -0.140 4.211 4.350 0.002 0.000 0.267 164 T C 1.850 176.527 174.700 -0.038 0.000 1.046 164 T CA 1.880 63.941 62.100 -0.064 0.000 1.139 164 T CB -0.265 68.567 68.868 -0.059 0.000 0.871 164 T HN 0.526 nan 8.240 nan 0.000 0.454 165 T N -1.146 113.383 114.554 -0.043 0.000 3.001 165 T HA 0.176 4.527 4.350 0.002 0.000 0.251 165 T C 0.933 175.643 174.700 0.017 0.000 1.040 165 T CA -0.004 62.103 62.100 0.012 0.000 0.985 165 T CB -0.140 68.769 68.868 0.069 0.000 1.011 165 T HN 0.385 nan 8.240 nan 0.000 0.509 166 Q N 0.494 120.285 119.800 -0.014 0.000 2.452 166 Q HA -0.199 4.143 4.340 0.002 0.000 0.248 166 Q C -0.035 175.999 176.000 0.056 0.000 0.874 166 Q CA 0.999 56.805 55.803 0.004 0.000 1.208 166 Q CB -1.530 27.213 28.738 0.009 0.000 1.569 166 Q HN 0.844 nan 8.270 nan 0.000 0.579 167 E N 1.319 121.589 120.200 0.117 0.000 2.366 167 E HA 0.261 4.613 4.350 0.002 0.000 0.266 167 E C -0.038 176.751 176.600 0.316 0.000 1.051 167 E CA 0.654 57.198 56.400 0.239 0.000 0.884 167 E CB 0.805 30.732 29.700 0.378 0.000 1.006 167 E HN 0.209 nan 8.360 nan 0.000 0.417 168 T N 1.797 116.516 114.554 0.276 0.000 2.893 168 T HA 0.658 5.010 4.350 0.002 0.000 0.291 168 T C -0.406 174.427 174.700 0.222 0.000 1.028 168 T CA -0.993 61.258 62.100 0.253 0.000 0.995 168 T CB 1.509 70.451 68.868 0.124 0.000 1.051 168 T HN 0.477 nan 8.240 nan 0.000 0.470 169 R N 0.822 121.454 120.500 0.219 0.000 2.725 169 R HA 0.465 4.806 4.340 0.002 0.000 0.277 169 R C -0.905 175.437 176.300 0.071 0.000 0.987 169 R CA -0.918 55.231 56.100 0.082 0.000 0.901 169 R CB 2.428 32.707 30.300 -0.035 0.000 1.207 169 R HN 0.861 nan 8.270 nan 0.000 0.463 170 E N 3.578 123.797 120.200 0.031 0.000 2.229 170 E HA 0.191 4.542 4.350 0.002 0.000 0.283 170 E C -0.610 176.002 176.600 0.021 0.000 1.030 170 E CA -0.415 56.000 56.400 0.025 0.000 0.836 170 E CB 0.694 30.403 29.700 0.015 0.000 1.068 170 E HN 0.296 nan 8.360 nan 0.000 0.401 171 I N 5.813 126.413 120.570 0.050 0.000 2.404 171 I HA 0.275 4.446 4.170 0.002 0.000 0.293 171 I C -0.119 176.035 176.117 0.062 0.000 0.992 171 I CA -0.795 60.562 61.300 0.095 0.000 1.149 171 I CB 1.184 39.325 38.000 0.235 0.000 1.315 171 I HN 0.609 nan 8.210 nan 0.000 0.446 172 L N 5.537 126.780 121.223 0.034 0.000 2.307 172 L HA 0.407 4.748 4.340 0.002 0.000 0.282 172 L C 0.096 176.874 176.870 -0.153 0.000 1.051 172 L CA -0.459 54.301 54.840 -0.134 0.000 0.804 172 L CB 1.146 43.116 42.059 -0.148 0.000 1.197 172 L HN 0.531 nan 8.230 nan 0.000 0.431 173 H N 3.785 122.602 119.070 -0.422 0.000 2.587 173 H HA 0.362 4.919 4.556 0.002 0.000 0.325 173 H C -1.583 173.477 175.328 -0.446 0.000 1.012 173 H CA -0.623 55.263 56.048 -0.270 0.000 1.213 173 H CB 1.114 30.729 29.762 -0.246 0.000 1.431 173 H HN 0.373 nan 8.280 nan 0.000 0.492 174 F N 4.627 124.445 119.950 -0.220 0.000 2.347 174 F HA 0.182 4.710 4.527 0.002 0.000 0.366 174 F C 0.373 176.215 175.800 0.069 0.000 1.107 174 F CA -0.558 57.414 58.000 -0.048 0.000 1.058 174 F CB 0.723 39.615 39.000 -0.181 0.000 1.236 174 F HN 0.544 nan 8.300 nan 0.000 0.456 175 H N 3.974 123.118 119.070 0.124 0.000 2.673 175 H HA 0.212 4.770 4.556 0.002 0.000 0.293 175 H C -1.373 174.033 175.328 0.129 0.000 1.065 175 H CA -0.890 55.142 56.048 -0.026 0.000 1.236 175 H CB 0.664 30.326 29.762 -0.168 0.000 1.389 175 H HN 0.610 nan 8.280 nan 0.000 0.481 176 Y N 4.886 125.181 120.300 -0.009 0.000 2.404 176 Y HA 0.041 4.592 4.550 0.002 0.000 0.344 176 Y C 1.036 176.883 175.900 -0.088 0.000 0.995 176 Y CA -0.045 57.889 58.100 -0.278 0.000 1.201 176 Y CB 1.068 39.136 38.460 -0.654 0.000 1.151 176 Y HN 0.710 nan 8.280 nan 0.000 0.517 177 T N -1.420 113.151 114.554 0.028 0.000 3.069 177 T HA 0.046 4.397 4.350 0.002 0.000 0.252 177 T C 0.658 175.466 174.700 0.181 0.000 1.053 177 T CA 0.566 62.657 62.100 -0.015 0.000 0.964 177 T CB -0.292 68.442 68.868 -0.223 0.000 1.005 177 T HN 0.611 nan 8.240 nan 0.000 0.532 178 T N -1.836 112.941 114.554 0.371 0.000 3.415 178 T HA 0.287 4.639 4.350 0.002 0.000 0.282 178 T C -0.849 174.106 174.700 0.426 0.000 1.007 178 T CA -0.768 61.526 62.100 0.324 0.000 0.958 178 T CB -0.391 68.629 68.868 0.253 0.000 1.171 178 T HN 0.378 nan 8.240 nan 0.000 0.500 179 W N 3.849 125.238 121.300 0.148 0.000 2.296 179 W HA 0.534 5.195 4.660 0.002 0.000 0.316 179 W C -3.156 173.310 176.519 -0.087 0.000 1.022 179 W CA -3.494 53.793 57.345 -0.098 0.000 1.324 179 W CB 1.235 30.440 29.460 -0.425 0.000 1.227 179 W HN 0.084 nan 8.180 nan 0.000 0.409 180 P HA -0.023 nan 4.420 nan 0.000 0.271 180 P C -0.188 177.167 177.300 0.093 0.000 1.218 180 P CA 0.213 63.408 63.100 0.157 0.000 0.780 180 P CB 0.792 32.562 31.700 0.116 0.000 0.901 181 D N 1.710 122.111 120.400 0.002 0.000 2.455 181 D HA -0.017 4.624 4.640 0.002 0.000 0.241 181 D C 0.378 176.660 176.300 -0.030 0.000 1.138 181 D CA 0.302 54.213 54.000 -0.149 0.000 0.877 181 D CB -0.250 40.486 40.800 -0.107 0.000 1.187 181 D HN 0.373 nan 8.370 nan 0.000 0.451 182 F N -0.545 119.370 119.950 -0.058 0.000 3.021 182 F HA -0.238 4.291 4.527 0.002 0.000 0.294 182 F C 1.141 176.933 175.800 -0.012 0.000 0.761 182 F CA 0.798 58.771 58.000 -0.045 0.000 1.102 182 F CB -1.517 37.455 39.000 -0.048 0.000 1.380 182 F HN 0.378 nan 8.300 nan 0.000 0.387 183 G N -0.538 108.336 108.800 0.123 0.000 3.075 183 G HA2 0.765 4.726 3.960 0.002 0.000 0.253 183 G HA3 0.765 4.726 3.960 0.002 0.000 0.253 183 G C -0.649 174.335 174.900 0.139 0.000 1.353 183 G CA -0.088 45.078 45.100 0.111 0.000 1.051 183 G HN 0.643 nan 8.290 nan 0.000 0.553 184 V N -3.056 116.767 119.914 -0.153 0.000 3.001 184 V HA 0.777 4.898 4.120 0.002 0.000 0.314 184 V C -2.793 172.667 176.094 -1.057 0.000 1.099 184 V CA -2.458 59.431 62.300 -0.684 0.000 0.989 184 V CB 1.704 33.135 31.823 -0.654 0.000 1.040 184 V HN 0.542 nan 8.190 nan 0.000 0.434 185 P HA 0.174 nan 4.420 nan 0.000 0.271 185 P C 0.724 177.679 177.300 -0.574 0.000 1.233 185 P CA -0.013 62.404 63.100 -1.138 0.000 0.789 185 P CB 0.579 31.594 31.700 -1.142 0.000 0.951 186 E N 0.525 120.561 120.200 -0.273 0.000 2.153 186 E HA -0.097 4.254 4.350 0.002 0.000 0.194 186 E C -0.145 176.412 176.600 -0.072 0.000 0.988 186 E CA 0.854 57.166 56.400 -0.147 0.000 0.811 186 E CB 0.107 29.736 29.700 -0.118 0.000 0.746 186 E HN 0.505 nan 8.360 nan 0.000 0.466 187 S N -2.176 113.510 115.700 -0.023 0.000 2.570 187 S HA 0.305 4.776 4.470 0.002 0.000 0.270 187 S C -2.497 172.221 174.600 0.197 0.000 1.149 187 S CA -1.284 56.963 58.200 0.078 0.000 0.837 187 S CB 1.764 64.962 63.200 -0.004 0.000 1.124 187 S HN -0.240 nan 8.310 nan 0.000 0.465 188 P HA -0.154 nan 4.420 nan 0.000 0.216 188 P C 1.697 178.905 177.300 -0.153 0.000 1.157 188 P CA 2.617 65.632 63.100 -0.140 0.000 0.880 188 P CB -0.230 31.280 31.700 -0.316 0.000 0.791 189 A N -0.710 122.006 122.820 -0.173 0.000 1.892 189 A HA -0.231 4.090 4.320 0.002 0.000 0.218 189 A C 2.353 179.896 177.584 -0.069 0.000 1.188 189 A CA 2.572 54.489 52.037 -0.199 0.000 0.631 189 A CB -1.601 17.407 19.000 0.014 0.000 0.822 189 A HN 0.179 nan 8.150 nan 0.000 0.447 190 S N -1.211 114.470 115.700 -0.032 0.000 2.383 190 S HA -0.106 4.365 4.470 0.002 0.000 0.227 190 S C 1.664 176.404 174.600 0.233 0.000 1.026 190 S CA 1.366 59.542 58.200 -0.039 0.000 0.981 190 S CB -0.512 62.466 63.200 -0.369 0.000 0.818 190 S HN 0.632 nan 8.310 nan 0.000 0.472 191 F N 2.319 122.331 119.950 0.104 0.000 2.113 191 F HA 0.001 4.529 4.527 0.002 0.000 0.297 191 F C 1.779 177.680 175.800 0.168 0.000 1.103 191 F CA 1.221 59.335 58.000 0.189 0.000 1.248 191 F CB -0.365 38.711 39.000 0.126 0.000 0.999 191 F HN 0.066 nan 8.300 nan 0.000 0.475 192 L N 0.217 121.368 121.223 -0.120 0.000 2.109 192 L HA -0.190 4.151 4.340 0.002 0.000 0.207 192 L C 2.242 179.049 176.870 -0.105 0.000 1.086 192 L CA 1.502 56.133 54.840 -0.349 0.000 0.760 192 L CB -0.929 40.434 42.059 -1.159 0.000 0.910 192 L HN 0.254 nan 8.230 nan 0.000 0.437 193 N N 0.503 119.211 118.700 0.013 0.000 2.069 193 N HA -0.296 4.445 4.740 0.002 0.000 0.191 193 N C 1.799 177.345 175.510 0.059 0.000 1.031 193 N CA 1.630 54.792 53.050 0.186 0.000 0.852 193 N CB -0.276 38.374 38.487 0.272 0.000 1.018 193 N HN 0.253 nan 8.380 nan 0.000 0.423 194 F N 0.267 120.120 119.950 -0.162 0.000 2.102 194 F HA -0.069 4.459 4.527 0.002 0.000 0.298 194 F C 2.023 177.666 175.800 -0.262 0.000 1.105 194 F CA 0.983 58.775 58.000 -0.347 0.000 1.239 194 F CB -0.549 38.329 39.000 -0.203 0.000 0.991 194 F HN 0.177 nan 8.300 nan 0.000 0.474 195 L N -0.201 120.887 121.223 -0.225 0.000 2.046 195 L HA -0.187 4.154 4.340 0.002 0.000 0.208 195 L C 1.985 178.585 176.870 -0.450 0.000 1.077 195 L CA 1.951 56.555 54.840 -0.392 0.000 0.747 195 L CB -1.298 40.375 42.059 -0.643 0.000 0.896 195 L HN 0.150 nan 8.230 nan 0.000 0.432 196 F N -0.325 119.458 119.950 -0.279 0.000 2.293 196 F HA -0.103 4.426 4.527 0.002 0.000 0.300 196 F C 2.371 178.034 175.800 -0.230 0.000 1.086 196 F CA 0.912 58.788 58.000 -0.207 0.000 1.375 196 F CB -0.409 38.508 39.000 -0.138 0.000 1.045 196 F HN 0.013 nan 8.300 nan 0.000 0.516 197 K N 0.331 120.623 120.400 -0.180 0.000 2.057 197 K HA -0.109 4.212 4.320 0.002 0.000 0.207 197 K C 2.205 178.546 176.600 -0.433 0.000 1.049 197 K CA 1.134 57.282 56.287 -0.233 0.000 0.931 197 K CB -0.765 31.546 32.500 -0.315 0.000 0.714 197 K HN 0.137 nan 8.250 nan 0.000 0.440 198 V N 1.147 120.567 119.914 -0.824 0.000 2.287 198 V HA -0.256 3.865 4.120 0.002 0.000 0.248 198 V C 2.485 178.251 176.094 -0.546 0.000 1.053 198 V CA 1.770 63.380 62.300 -1.149 0.000 1.027 198 V CB -0.472 30.773 31.823 -0.963 0.000 0.646 198 V HN 0.306 nan 8.190 nan 0.000 0.447 199 R N -0.177 120.087 120.500 -0.393 0.000 2.091 199 R HA -0.179 4.162 4.340 0.002 0.000 0.238 199 R C 2.344 178.574 176.300 -0.118 0.000 1.136 199 R CA 1.801 57.749 56.100 -0.253 0.000 0.959 199 R CB -0.325 29.768 30.300 -0.346 0.000 0.856 199 R HN 0.617 nan 8.270 nan 0.000 0.437 200 E N 0.165 120.317 120.200 -0.081 0.000 2.204 200 E HA -0.145 4.206 4.350 0.002 0.000 0.194 200 E C 1.906 178.525 176.600 0.032 0.000 0.989 200 E CA 1.347 57.752 56.400 0.010 0.000 0.824 200 E CB 0.008 29.732 29.700 0.040 0.000 0.756 200 E HN 0.351 nan 8.360 nan 0.000 0.477 201 S N -0.431 115.284 115.700 0.025 0.000 2.469 201 S HA -0.063 4.409 4.470 0.002 0.000 0.238 201 S C 1.791 176.453 174.600 0.103 0.000 0.998 201 S CA 0.865 59.134 58.200 0.115 0.000 0.957 201 S CB -0.179 63.185 63.200 0.274 0.000 0.764 201 S HN 0.405 nan 8.310 nan 0.000 0.514 202 G N 0.375 109.215 108.800 0.067 0.000 2.184 202 G HA2 -0.331 3.631 3.960 0.002 0.000 0.264 202 G HA3 -0.331 3.631 3.960 0.002 0.000 0.264 202 G C 0.988 175.988 174.900 0.167 0.000 0.975 202 G CA 0.589 45.755 45.100 0.110 0.000 0.642 202 G HN 0.665 nan 8.290 nan 0.000 0.536 203 S N -0.170 115.584 115.700 0.090 0.000 2.440 203 S HA 0.039 4.510 4.470 0.002 0.000 0.238 203 S C 1.985 176.634 174.600 0.083 0.000 1.010 203 S CA 1.258 59.496 58.200 0.063 0.000 0.972 203 S CB -0.128 63.117 63.200 0.075 0.000 0.774 203 S HN 0.539 nan 8.310 nan 0.000 0.501 204 L N 1.141 122.387 121.223 0.038 0.000 2.592 204 L HA 0.205 4.546 4.340 0.002 0.000 0.227 204 L C 1.037 177.907 176.870 -0.001 0.000 1.127 204 L CA -0.251 54.584 54.840 -0.007 0.000 0.884 204 L CB -0.234 41.789 42.059 -0.061 0.000 1.065 204 L HN 0.140 nan 8.230 nan 0.000 0.457 205 S N 1.703 117.442 115.700 0.066 0.000 2.552 205 S HA 0.062 4.534 4.470 0.002 0.000 0.289 205 S C -0.934 173.622 174.600 -0.074 0.000 1.304 205 S CA -1.060 57.122 58.200 -0.030 0.000 1.063 205 S CB 0.697 63.826 63.200 -0.119 0.000 0.848 205 S HN 0.093 nan 8.310 nan 0.000 0.499 206 P HA -0.063 nan 4.420 nan 0.000 0.228 206 P C 0.577 177.802 177.300 -0.126 0.000 1.151 206 P CA 0.707 63.747 63.100 -0.100 0.000 0.770 206 P CB 0.113 31.761 31.700 -0.087 0.000 0.786 207 E N -0.650 119.425 120.200 -0.209 0.000 2.418 207 E HA -0.076 4.275 4.350 0.002 0.000 0.197 207 E C 0.481 176.911 176.600 -0.283 0.000 1.026 207 E CA 0.596 56.838 56.400 -0.264 0.000 0.862 207 E CB -0.471 29.027 29.700 -0.337 0.000 0.799 207 E HN 0.598 nan 8.360 nan 0.000 0.518 208 H N -0.848 118.189 119.070 -0.055 0.000 2.559 208 H HA 0.462 5.019 4.556 0.002 0.000 0.343 208 H C 0.813 176.097 175.328 -0.073 0.000 1.209 208 H CA -0.517 55.494 56.048 -0.062 0.000 1.287 208 H CB 1.086 30.819 29.762 -0.048 0.000 1.650 208 H HN 0.023 nan 8.280 nan 0.000 0.567 209 G N 0.539 109.380 108.800 0.069 0.000 2.716 209 G HA2 0.129 4.091 3.960 0.002 0.000 0.251 209 G HA3 0.129 4.091 3.960 0.002 0.000 0.251 209 G C -2.341 172.551 174.900 -0.013 0.000 1.224 209 G CA -0.939 44.156 45.100 -0.008 0.000 0.891 209 G HN 0.367 nan 8.290 nan 0.000 0.561 210 P HA 0.120 nan 4.420 nan 0.000 0.268 210 P C 0.333 177.613 177.300 -0.033 0.000 1.205 210 P CA -0.393 62.665 63.100 -0.070 0.000 0.771 210 P CB 1.002 32.655 31.700 -0.078 0.000 0.858 211 V N 4.660 124.569 119.914 -0.007 0.000 2.788 211 V HA -0.021 4.100 4.120 0.002 0.000 0.307 211 V C -0.053 176.081 176.094 0.066 0.000 1.069 211 V CA 0.178 62.508 62.300 0.050 0.000 1.173 211 V CB 0.628 32.513 31.823 0.103 0.000 0.925 211 V HN 0.185 nan 8.190 nan 0.000 0.492 212 V N 7.349 127.287 119.914 0.040 0.000 2.432 212 V HA 0.391 4.512 4.120 0.002 0.000 0.275 212 V C -0.022 176.116 176.094 0.073 0.000 1.043 212 V CA -0.236 62.074 62.300 0.017 0.000 0.925 212 V CB 1.452 33.214 31.823 -0.102 0.000 0.985 212 V HN 0.679 nan 8.190 nan 0.000 0.466 213 V N 5.543 125.495 119.914 0.063 0.000 2.540 213 V HA 0.645 4.766 4.120 0.002 0.000 0.302 213 V C -0.579 175.531 176.094 0.027 0.000 1.035 213 V CA -0.617 61.671 62.300 -0.019 0.000 0.873 213 V CB 1.789 33.585 31.823 -0.044 0.000 0.992 213 V HN 1.175 nan 8.190 nan 0.000 0.428 214 H N 2.128 121.136 119.070 -0.102 0.000 3.016 214 H HA 0.835 5.393 4.556 0.002 0.000 0.362 214 H C -0.257 174.978 175.328 -0.156 0.000 1.233 214 H CA -0.333 55.653 56.048 -0.102 0.000 1.124 214 H CB 1.460 31.185 29.762 -0.062 0.000 1.850 214 H HN 0.769 nan 8.280 nan 0.000 0.549 215 C N 0.165 119.407 119.300 -0.098 0.000 4.131 215 C HA 0.634 5.095 4.460 0.002 0.000 0.187 215 C C 1.951 176.980 174.990 0.065 0.000 3.211 215 C CA 0.230 59.145 59.018 -0.171 0.000 1.865 215 C CB 0.893 28.426 27.740 -0.345 0.000 3.975 215 C HN 0.845 nan 8.230 nan 0.000 0.468 216 S N 0.334 116.035 115.700 0.001 0.000 2.356 216 S HA 0.168 4.639 4.470 0.002 0.000 0.219 216 S C 1.864 176.596 174.600 0.219 0.000 1.036 216 S CA 1.431 59.707 58.200 0.128 0.000 0.965 216 S CB -0.715 62.571 63.200 0.144 0.000 0.864 216 S HN 1.079 nan 8.310 nan 0.000 0.471 217 A N -0.408 122.502 122.820 0.150 0.000 2.147 217 A HA 0.515 4.836 4.320 0.002 0.000 0.211 217 A C 1.575 179.193 177.584 0.056 0.000 1.160 217 A CA 0.903 53.052 52.037 0.187 0.000 0.781 217 A CB -0.773 18.195 19.000 -0.054 0.000 0.842 217 A HN 1.402 nan 8.150 nan 0.000 0.475 218 G N -0.342 108.449 108.800 -0.014 0.000 2.149 218 G HA2 -0.269 3.692 3.960 0.002 0.000 0.235 218 G HA3 -0.269 3.692 3.960 0.002 0.000 0.235 218 G C 0.622 175.486 174.900 -0.060 0.000 1.018 218 G CA 0.849 45.931 45.100 -0.030 0.000 0.728 218 G HN 1.343 nan 8.290 nan 0.000 0.508 219 I N -5.114 115.398 120.570 -0.098 0.000 4.547 219 I HA 0.450 4.621 4.170 0.002 0.000 0.303 219 I C 1.925 177.980 176.117 -0.103 0.000 1.188 219 I CA 0.855 62.110 61.300 -0.075 0.000 1.320 219 I CB -0.413 37.562 38.000 -0.042 0.000 1.495 219 I HN 0.055 nan 8.210 nan 0.000 0.462 220 G N 1.786 110.470 108.800 -0.193 0.000 2.499 220 G HA2 -0.022 3.939 3.960 0.002 0.000 0.213 220 G HA3 -0.022 3.939 3.960 0.002 0.000 0.213 220 G C 1.652 176.390 174.900 -0.270 0.000 1.230 220 G CA 0.655 45.626 45.100 -0.215 0.000 0.813 220 G HN 0.214 nan 8.290 nan 0.000 0.542 221 R N 0.458 120.653 120.500 -0.508 0.000 2.073 221 R HA -0.014 4.327 4.340 0.002 0.000 0.234 221 R C 3.058 179.020 176.300 -0.563 0.000 1.134 221 R CA 1.525 57.093 56.100 -0.887 0.000 0.952 221 R CB -0.508 28.910 30.300 -1.470 0.000 0.850 221 R HN 0.297 nan 8.270 nan 0.000 0.433 222 S N 0.140 115.612 115.700 -0.379 0.000 2.374 222 S HA -0.157 4.314 4.470 0.002 0.000 0.227 222 S C 2.062 176.634 174.600 -0.046 0.000 1.037 222 S CA 1.462 59.552 58.200 -0.182 0.000 1.024 222 S CB -0.603 62.510 63.200 -0.146 0.000 0.861 222 S HN 0.649 nan 8.310 nan 0.000 0.456 223 G N 1.082 109.852 108.800 -0.050 0.000 2.422 223 G HA2 -0.171 3.791 3.960 0.002 0.000 0.218 223 G HA3 -0.171 3.791 3.960 0.002 0.000 0.218 223 G C 1.439 176.370 174.900 0.051 0.000 1.146 223 G CA 1.435 46.539 45.100 0.007 0.000 0.769 223 G HN 0.506 nan 8.290 nan 0.000 0.547 224 T N 0.724 115.325 114.554 0.079 0.000 2.737 224 T HA -0.110 4.241 4.350 0.002 0.000 0.265 224 T C 1.924 176.755 174.700 0.218 0.000 1.038 224 T CA 1.077 63.271 62.100 0.157 0.000 1.144 224 T CB -0.326 68.712 68.868 0.282 0.000 0.866 224 T HN 0.260 nan 8.240 nan 0.000 0.434 225 F N 1.456 121.537 119.950 0.218 0.000 2.069 225 F HA -0.217 4.311 4.527 0.002 0.000 0.298 225 F C 2.422 178.300 175.800 0.129 0.000 1.113 225 F CA 1.180 59.404 58.000 0.374 0.000 1.214 225 F CB -0.604 38.583 39.000 0.312 0.000 0.978 225 F HN 0.161 nan 8.300 nan 0.000 0.474 226 C N -0.018 119.311 119.300 0.049 0.000 2.457 226 C HA -0.082 4.380 4.460 0.002 0.000 0.278 226 C C 2.590 177.441 174.990 -0.231 0.000 1.309 226 C CA 0.595 59.386 59.018 -0.377 0.000 1.735 226 C CB -1.387 25.971 27.740 -0.637 0.000 1.992 226 C HN 0.654 nan 8.230 nan 0.000 0.493 227 L N 2.291 123.466 121.223 -0.080 0.000 1.989 227 L HA -0.115 4.226 4.340 0.002 0.000 0.211 227 L C 2.624 179.472 176.870 -0.038 0.000 1.071 227 L CA 2.566 57.391 54.840 -0.025 0.000 0.749 227 L CB -1.070 41.004 42.059 0.025 0.000 0.890 227 L HN 0.276 nan 8.230 nan 0.000 0.431 228 A N -0.931 121.862 122.820 -0.045 0.000 1.883 228 A HA -0.303 4.018 4.320 0.002 0.000 0.217 228 A C 2.111 179.672 177.584 -0.038 0.000 1.186 228 A CA 2.034 54.050 52.037 -0.036 0.000 0.624 228 A CB -1.141 17.859 19.000 -0.000 0.000 0.822 228 A HN 0.616 nan 8.150 nan 0.000 0.444 229 D N -1.197 119.129 120.400 -0.124 0.000 2.097 229 D HA -0.113 4.528 4.640 0.002 0.000 0.195 229 D C 1.973 178.269 176.300 -0.006 0.000 0.989 229 D CA 1.996 55.913 54.000 -0.139 0.000 0.827 229 D CB -0.189 40.473 40.800 -0.229 0.000 0.966 229 D HN 0.354 nan 8.370 nan 0.000 0.456 230 T N -0.943 113.643 114.554 0.053 0.000 2.746 230 T HA -0.153 4.198 4.350 0.002 0.000 0.267 230 T C 2.203 176.932 174.700 0.048 0.000 1.039 230 T CA 1.210 63.371 62.100 0.101 0.000 1.142 230 T CB -0.606 68.341 68.868 0.132 0.000 0.866 230 T HN 0.298 nan 8.240 nan 0.000 0.444 231 C N 1.036 120.348 119.300 0.020 0.000 2.429 231 C HA 0.030 4.491 4.460 0.002 0.000 0.277 231 C C 2.696 177.699 174.990 0.022 0.000 1.262 231 C CA 0.390 59.412 59.018 0.007 0.000 1.733 231 C CB -1.419 26.302 27.740 -0.031 0.000 2.010 231 C HN 0.519 nan 8.230 nan 0.000 0.483 232 L N 0.161 121.403 121.223 0.032 0.000 2.046 232 L HA -0.164 4.177 4.340 0.002 0.000 0.208 232 L C 2.569 179.481 176.870 0.071 0.000 1.077 232 L CA 1.052 55.937 54.840 0.075 0.000 0.747 232 L CB -0.730 41.396 42.059 0.111 0.000 0.896 232 L HN 0.327 nan 8.230 nan 0.000 0.432 233 L N -0.083 121.164 121.223 0.041 0.000 2.012 233 L HA -0.213 4.128 4.340 0.002 0.000 0.210 233 L C 2.334 179.225 176.870 0.034 0.000 1.073 233 L CA 1.765 56.625 54.840 0.033 0.000 0.748 233 L CB -0.449 41.620 42.059 0.016 0.000 0.891 233 L HN 0.082 nan 8.230 nan 0.000 0.431 234 L N -0.807 120.436 121.223 0.034 0.000 2.017 234 L HA -0.256 4.085 4.340 0.002 0.000 0.208 234 L C 2.714 179.602 176.870 0.030 0.000 1.073 234 L CA 2.092 56.950 54.840 0.030 0.000 0.745 234 L CB -0.676 41.401 42.059 0.030 0.000 0.894 234 L HN 0.485 nan 8.230 nan 0.000 0.432 235 M N -1.856 117.765 119.600 0.034 0.000 2.296 235 M HA -0.135 4.346 4.480 0.002 0.000 0.265 235 M C 1.622 177.945 176.300 0.038 0.000 1.064 235 M CA 1.793 57.114 55.300 0.035 0.000 1.109 235 M CB -0.572 32.050 32.600 0.038 0.000 1.396 235 M HN 0.035 nan 8.290 nan 0.000 0.430 236 D N 1.309 121.739 120.400 0.050 0.000 2.123 236 D HA -0.089 4.552 4.640 0.002 0.000 0.200 236 D C 1.805 178.122 176.300 0.027 0.000 0.976 236 D CA 1.393 55.422 54.000 0.048 0.000 0.831 236 D CB 0.028 40.873 40.800 0.074 0.000 0.974 236 D HN 0.444 nan 8.370 nan 0.000 0.469 237 K N -0.257 120.157 120.400 0.023 0.000 2.063 237 K HA -0.072 4.250 4.320 0.002 0.000 0.208 237 K C 2.201 178.807 176.600 0.011 0.000 1.048 237 K CA 1.070 57.365 56.287 0.014 0.000 0.928 237 K CB 0.020 32.526 32.500 0.011 0.000 0.713 237 K HN 0.066 nan 8.250 nan 0.000 0.442 238 R N 0.522 121.031 120.500 0.014 0.000 2.276 238 R HA 0.091 4.433 4.340 0.002 0.000 0.196 238 R C -0.181 176.124 176.300 0.009 0.000 0.961 238 R CA -0.008 56.098 56.100 0.011 0.000 1.024 238 R CB 0.324 30.633 30.300 0.014 0.000 0.940 238 R HN -0.075 nan 8.270 nan 0.000 0.480 239 K N 1.887 122.292 120.400 0.010 0.000 3.156 239 K HA -0.198 4.123 4.320 0.002 0.000 0.266 239 K C -0.919 175.685 176.600 0.007 0.000 0.966 239 K CA 0.956 57.246 56.287 0.005 0.000 0.719 239 K CB -1.378 31.119 32.500 -0.005 0.000 1.333 239 K HN 0.292 nan 8.250 nan 0.000 0.468 240 D N -1.112 119.296 120.400 0.014 0.000 2.337 240 D HA 0.264 4.905 4.640 0.002 0.000 0.238 240 D C -2.077 174.234 176.300 0.019 0.000 1.331 240 D CA -1.810 52.198 54.000 0.014 0.000 0.967 240 D CB 1.336 42.144 40.800 0.013 0.000 1.382 240 D HN -0.177 nan 8.370 nan 0.000 0.549 241 P HA -0.100 nan 4.420 nan 0.000 0.216 241 P C 1.174 178.487 177.300 0.021 0.000 1.150 241 P CA 0.908 64.022 63.100 0.023 0.000 0.843 241 P CB 0.408 32.123 31.700 0.025 0.000 0.787 242 S N -0.935 114.778 115.700 0.023 0.000 2.515 242 S HA -0.071 4.400 4.470 0.002 0.000 0.231 242 S C 1.793 176.408 174.600 0.024 0.000 0.987 242 S CA 1.195 59.411 58.200 0.026 0.000 0.936 242 S CB -0.831 62.385 63.200 0.026 0.000 0.766 242 S HN 0.297 nan 8.310 nan 0.000 0.528 243 S N 0.428 116.140 115.700 0.021 0.000 2.562 243 S HA 0.108 4.579 4.470 0.002 0.000 0.221 243 S C 0.493 175.105 174.600 0.021 0.000 0.975 243 S CA -0.233 57.980 58.200 0.021 0.000 0.918 243 S CB -0.213 62.999 63.200 0.019 0.000 0.772 243 S HN 0.132 nan 8.310 nan 0.000 0.531 244 V N 2.969 122.893 119.914 0.016 0.000 2.406 244 V HA 0.359 4.480 4.120 0.002 0.000 0.272 244 V C -0.325 175.771 176.094 0.003 0.000 1.043 244 V CA -0.682 61.622 62.300 0.008 0.000 0.915 244 V CB 1.222 33.043 31.823 -0.004 0.000 0.988 244 V HN 0.302 nan 8.190 nan 0.000 0.466 245 D N 4.518 124.926 120.400 0.012 0.000 2.443 245 D HA 0.340 4.981 4.640 0.002 0.000 0.221 245 D C 0.970 177.274 176.300 0.006 0.000 1.097 245 D CA -0.245 53.767 54.000 0.020 0.000 0.865 245 D CB 1.133 41.957 40.800 0.040 0.000 1.034 245 D HN 0.434 nan 8.370 nan 0.000 0.511 246 I N 2.800 123.338 120.570 -0.054 0.000 2.226 246 I HA -0.268 3.903 4.170 0.002 0.000 0.245 246 I C 2.219 178.351 176.117 0.025 0.000 1.100 246 I CA 0.962 62.203 61.300 -0.099 0.000 1.374 246 I CB 0.079 37.834 38.000 -0.408 0.000 1.057 246 I HN 0.283 nan 8.210 nan 0.000 0.413 247 K N 0.576 121.035 120.400 0.098 0.000 2.103 247 K HA -0.165 4.156 4.320 0.002 0.000 0.204 247 K C 2.160 178.827 176.600 0.113 0.000 1.052 247 K CA 0.849 57.228 56.287 0.153 0.000 0.945 247 K CB -0.138 32.476 32.500 0.191 0.000 0.722 247 K HN 0.217 nan 8.250 nan 0.000 0.443 248 K N 1.349 121.802 120.400 0.089 0.000 2.063 248 K HA -0.138 4.184 4.320 0.002 0.000 0.208 248 K C 2.019 178.673 176.600 0.090 0.000 1.048 248 K CA 1.193 57.529 56.287 0.081 0.000 0.928 248 K CB -0.011 32.528 32.500 0.066 0.000 0.713 248 K HN -0.084 nan 8.250 nan 0.000 0.442 249 V N 1.723 121.685 119.914 0.080 0.000 2.287 249 V HA -0.270 3.851 4.120 0.002 0.000 0.248 249 V C 2.330 178.493 176.094 0.115 0.000 1.053 249 V CA 1.632 63.987 62.300 0.091 0.000 1.027 249 V CB -0.484 31.375 31.823 0.061 0.000 0.646 249 V HN 0.367 nan 8.190 nan 0.000 0.447 250 L N -0.500 120.791 121.223 0.113 0.000 2.083 250 L HA -0.101 4.240 4.340 0.002 0.000 0.209 250 L C 2.147 179.105 176.870 0.147 0.000 1.083 250 L CA 1.763 56.684 54.840 0.134 0.000 0.752 250 L CB -0.589 41.561 42.059 0.151 0.000 0.899 250 L HN 0.204 nan 8.230 nan 0.000 0.433 251 L N -0.709 120.593 121.223 0.131 0.000 2.093 251 L HA -0.180 4.161 4.340 0.002 0.000 0.208 251 L C 2.553 179.511 176.870 0.148 0.000 1.085 251 L CA 1.283 56.196 54.840 0.121 0.000 0.755 251 L CB -0.489 41.623 42.059 0.089 0.000 0.904 251 L HN 0.324 nan 8.230 nan 0.000 0.435 252 E N 0.621 120.920 120.200 0.165 0.000 2.058 252 E HA -0.246 4.105 4.350 0.002 0.000 0.194 252 E C 2.229 179.040 176.600 0.351 0.000 0.997 252 E CA 1.688 58.223 56.400 0.225 0.000 0.801 252 E CB -0.173 29.655 29.700 0.213 0.000 0.746 252 E HN 0.297 nan 8.360 nan 0.000 0.450 253 M N -0.282 119.512 119.600 0.323 0.000 2.108 253 M HA -0.159 4.322 4.480 0.002 0.000 0.261 253 M C 2.341 178.885 176.300 0.408 0.000 1.066 253 M CA 1.645 57.178 55.300 0.389 0.000 1.107 253 M CB -0.294 32.442 32.600 0.226 0.000 1.356 253 M HN 0.017 nan 8.290 nan 0.000 0.406 254 R N 0.396 121.069 120.500 0.289 0.000 2.303 254 R HA -0.108 4.233 4.340 0.002 0.000 0.225 254 R C 1.785 178.309 176.300 0.374 0.000 1.114 254 R CA 0.838 57.111 56.100 0.289 0.000 1.007 254 R CB -0.172 30.252 30.300 0.206 0.000 0.861 254 R HN 0.433 nan 8.270 nan 0.000 0.471 255 K N -0.743 119.813 120.400 0.260 0.000 2.288 255 K HA -0.081 4.240 4.320 0.002 0.000 0.201 255 K C 0.954 177.621 176.600 0.112 0.000 1.048 255 K CA 1.011 57.382 56.287 0.140 0.000 0.956 255 K CB 0.155 32.503 32.500 -0.253 0.000 0.746 255 K HN 0.162 nan 8.250 nan 0.000 0.461 256 F N -0.077 120.155 119.950 0.469 0.000 2.653 256 F HA 0.226 4.755 4.527 0.002 0.000 0.288 256 F C 0.767 176.690 175.800 0.204 0.000 1.121 256 F CA -0.272 57.914 58.000 0.310 0.000 1.384 256 F CB 0.616 39.719 39.000 0.170 0.000 1.115 256 F HN -0.226 nan 8.300 nan 0.000 0.599 257 R N 1.028 121.696 120.500 0.279 0.000 2.535 257 R HA 0.396 4.737 4.340 0.002 0.000 0.274 257 R C -0.804 175.441 176.300 -0.092 0.000 1.090 257 R CA -0.725 55.292 56.100 -0.137 0.000 0.930 257 R CB 1.503 31.771 30.300 -0.053 0.000 1.223 257 R HN 0.108 nan 8.270 nan 0.000 0.441 258 M N 2.116 121.483 119.600 -0.389 0.000 2.248 258 M HA 0.378 4.859 4.480 0.002 0.000 0.337 258 M C 0.868 177.167 176.300 -0.002 0.000 1.121 258 M CA 1.399 56.651 55.300 -0.080 0.000 1.155 258 M CB 0.856 33.373 32.600 -0.138 0.000 1.514 258 M HN 0.816 nan 8.290 nan 0.000 0.452 259 G N 2.411 111.252 108.800 0.069 0.000 2.148 259 G HA2 -0.217 3.745 3.960 0.002 0.000 0.254 259 G HA3 -0.217 3.745 3.960 0.002 0.000 0.254 259 G C -0.073 174.886 174.900 0.098 0.000 0.981 259 G CA 0.146 45.296 45.100 0.082 0.000 0.670 259 G HN 0.789 nan 8.290 nan 0.000 0.528 260 L N 0.732 122.012 121.223 0.096 0.000 2.534 260 L HA 0.371 4.712 4.340 0.002 0.000 0.271 260 L C 1.283 178.239 176.870 0.143 0.000 1.178 260 L CA 0.215 55.109 54.840 0.091 0.000 0.907 260 L CB 0.004 42.120 42.059 0.096 0.000 1.164 260 L HN 0.353 nan 8.230 nan 0.000 0.482 261 I N 3.257 123.893 120.570 0.110 0.000 7.870 261 I HA -0.226 3.945 4.170 0.002 0.000 0.126 261 I C 0.550 176.797 176.117 0.218 0.000 1.847 261 I CA 0.123 61.509 61.300 0.143 0.000 2.037 261 I CB -0.230 37.889 38.000 0.200 0.000 3.728 261 I HN 0.807 nan 8.210 nan 0.000 0.169 262 Q N 2.879 122.739 119.800 0.100 0.000 2.319 262 Q HA 0.159 4.500 4.340 0.002 0.000 0.209 262 Q C 0.750 176.774 176.000 0.040 0.000 0.884 262 Q CA 1.218 57.130 55.803 0.181 0.000 0.938 262 Q CB 1.144 29.993 28.738 0.184 0.000 1.098 262 Q HN 0.856 nan 8.270 nan 0.000 0.517 263 T N -5.272 109.105 114.554 -0.295 0.000 2.883 263 T HA 0.633 4.984 4.350 0.002 0.000 0.301 263 T C 0.735 174.912 174.700 -0.872 0.000 1.158 263 T CA -0.170 61.632 62.100 -0.498 0.000 1.007 263 T CB 1.638 70.426 68.868 -0.134 0.000 1.186 263 T HN -0.105 nan 8.240 nan 0.000 0.499 264 A N 0.709 123.084 122.820 -0.741 0.000 1.972 264 A HA -0.020 4.301 4.320 0.002 0.000 0.219 264 A C 1.858 179.308 177.584 -0.223 0.000 1.169 264 A CA 2.117 53.940 52.037 -0.356 0.000 0.635 264 A CB -1.153 17.855 19.000 0.013 0.000 0.810 264 A HN 0.939 nan 8.150 nan 0.000 0.446 265 D N -0.911 119.359 120.400 -0.216 0.000 2.224 265 D HA -0.090 4.551 4.640 0.002 0.000 0.205 265 D C 2.139 178.344 176.300 -0.159 0.000 0.965 265 D CA 1.052 54.923 54.000 -0.216 0.000 0.852 265 D CB -0.123 40.594 40.800 -0.138 0.000 0.947 265 D HN 0.581 nan 8.370 nan 0.000 0.494 266 Q N -0.545 119.183 119.800 -0.120 0.000 2.124 266 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 266 Q C 2.020 178.031 176.000 0.018 0.000 0.977 266 Q CA 0.690 56.478 55.803 -0.025 0.000 0.850 266 Q CB -0.068 28.668 28.738 -0.003 0.000 0.901 266 Q HN 0.272 nan 8.270 nan 0.000 0.429 267 L N 1.076 122.289 121.223 -0.016 0.000 2.017 267 L HA -0.213 4.129 4.340 0.002 0.000 0.208 267 L C 2.377 179.246 176.870 -0.002 0.000 1.073 267 L CA 1.882 56.794 54.840 0.121 0.000 0.745 267 L CB -0.452 41.769 42.059 0.269 0.000 0.894 267 L HN 0.064 nan 8.230 nan 0.000 0.432 268 R N -1.498 118.728 120.500 -0.457 0.000 2.081 268 R HA -0.246 4.096 4.340 0.002 0.000 0.235 268 R C 2.404 178.542 176.300 -0.271 0.000 1.131 268 R CA 1.939 57.432 56.100 -1.012 0.000 0.960 268 R CB -0.673 28.688 30.300 -1.565 0.000 0.856 268 R HN 0.418 nan 8.270 nan 0.000 0.436 269 F N 1.219 121.002 119.950 -0.278 0.000 2.171 269 F HA -0.164 4.364 4.527 0.002 0.000 0.300 269 F C 2.175 177.854 175.800 -0.202 0.000 1.090 269 F CA 1.772 59.633 58.000 -0.231 0.000 1.293 269 F CB -0.174 38.652 39.000 -0.291 0.000 1.013 269 F HN 0.004 nan 8.300 nan 0.000 0.486 270 S N -0.447 115.234 115.700 -0.031 0.000 2.359 270 S HA -0.230 4.241 4.470 0.002 0.000 0.224 270 S C 1.743 176.274 174.600 -0.115 0.000 1.035 270 S CA 1.552 59.699 58.200 -0.089 0.000 1.018 270 S CB -0.720 62.514 63.200 0.057 0.000 0.876 270 S HN 0.470 nan 8.310 nan 0.000 0.448 271 Y N 1.857 122.100 120.300 -0.094 0.000 2.128 271 Y HA -0.112 4.439 4.550 0.002 0.000 0.284 271 Y C 2.188 177.939 175.900 -0.248 0.000 1.154 271 Y CA 0.983 59.072 58.100 -0.018 0.000 1.149 271 Y CB -0.643 38.011 38.460 0.323 0.000 0.976 271 Y HN 0.167 nan 8.280 nan 0.000 0.505 272 L N -1.094 119.975 121.223 -0.256 0.000 2.012 272 L HA -0.292 4.049 4.340 0.002 0.000 0.210 272 L C 2.641 179.201 176.870 -0.516 0.000 1.073 272 L CA 1.329 55.863 54.840 -0.509 0.000 0.748 272 L CB -0.926 40.766 42.059 -0.611 0.000 0.891 272 L HN 0.243 nan 8.230 nan 0.000 0.431 273 A N -0.587 121.826 122.820 -0.679 0.000 1.930 273 A HA -0.104 4.217 4.320 0.002 0.000 0.217 273 A C 2.294 179.738 177.584 -0.233 0.000 1.175 273 A CA 1.475 53.208 52.037 -0.508 0.000 0.627 273 A CB -0.640 17.996 19.000 -0.607 0.000 0.815 273 A HN 0.206 nan 8.150 nan 0.000 0.443 274 V N 0.107 119.905 119.914 -0.192 0.000 2.307 274 V HA -0.240 3.881 4.120 0.002 0.000 0.245 274 V C 2.397 178.456 176.094 -0.059 0.000 1.045 274 V CA 1.936 64.182 62.300 -0.091 0.000 1.024 274 V CB -0.717 31.038 31.823 -0.113 0.000 0.651 274 V HN 0.557 nan 8.190 nan 0.000 0.449 275 I N 0.274 120.783 120.570 -0.101 0.000 2.163 275 I HA -0.260 3.911 4.170 0.002 0.000 0.243 275 I C 2.624 178.720 176.117 -0.036 0.000 1.085 275 I CA 1.965 63.220 61.300 -0.074 0.000 1.347 275 I CB -0.294 37.623 38.000 -0.139 0.000 1.044 275 I HN 0.355 nan 8.210 nan 0.000 0.408 276 E N 1.218 121.376 120.200 -0.071 0.000 2.072 276 E HA -0.132 4.219 4.350 0.002 0.000 0.191 276 E C 2.192 178.907 176.600 0.191 0.000 0.985 276 E CA 1.580 57.996 56.400 0.027 0.000 0.801 276 E CB -0.540 29.119 29.700 -0.068 0.000 0.750 276 E HN 0.366 nan 8.360 nan 0.000 0.452 277 G N 0.260 109.132 108.800 0.119 0.000 2.422 277 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 277 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 277 G C 1.696 176.803 174.900 0.344 0.000 1.140 277 G CA 0.860 46.140 45.100 0.299 0.000 0.775 277 G HN 0.443 nan 8.290 nan 0.000 0.545 278 A N 1.011 123.949 122.820 0.196 0.000 1.997 278 A HA -0.131 4.190 4.320 0.002 0.000 0.221 278 A C 2.281 179.951 177.584 0.144 0.000 1.172 278 A CA 2.111 54.237 52.037 0.147 0.000 0.645 278 A CB -0.370 18.676 19.000 0.077 0.000 0.813 278 A HN 0.432 nan 8.150 nan 0.000 0.454 279 K N -1.758 118.745 120.400 0.170 0.000 2.057 279 K HA -0.120 4.201 4.320 0.002 0.000 0.207 279 K C 1.789 178.440 176.600 0.085 0.000 1.049 279 K CA 1.619 57.973 56.287 0.110 0.000 0.931 279 K CB -0.326 32.245 32.500 0.119 0.000 0.714 279 K HN 0.561 nan 8.250 nan 0.000 0.440 280 F N 1.641 121.593 119.950 0.003 0.000 2.113 280 F HA -0.194 4.334 4.527 0.002 0.000 0.297 280 F C 1.897 177.688 175.800 -0.015 0.000 1.103 280 F CA 1.034 58.968 58.000 -0.109 0.000 1.248 280 F CB 0.046 38.896 39.000 -0.249 0.000 0.999 280 F HN -0.132 nan 8.300 nan 0.000 0.475 281 I N 0.469 121.111 120.570 0.120 0.000 2.163 281 I HA -0.292 3.879 4.170 0.002 0.000 0.243 281 I C 1.962 178.030 176.117 -0.081 0.000 1.085 281 I CA 1.406 62.733 61.300 0.045 0.000 1.347 281 I CB -1.266 36.830 38.000 0.160 0.000 1.044 281 I HN 0.255 nan 8.210 nan 0.000 0.408 282 M N -0.000 119.570 119.600 -0.050 0.000 2.633 282 M HA 0.184 4.666 4.480 0.002 0.000 0.226 282 M C 1.321 177.552 176.300 -0.115 0.000 1.137 282 M CA 0.549 55.811 55.300 -0.064 0.000 1.020 282 M CB -1.039 31.548 32.600 -0.022 0.000 1.675 282 M HN 0.470 nan 8.290 nan 0.000 0.500 283 G N 0.696 109.369 108.800 -0.212 0.000 2.148 283 G HA2 -0.184 3.778 3.960 0.002 0.000 0.203 283 G HA3 -0.184 3.778 3.960 0.002 0.000 0.203 283 G C -0.128 174.645 174.900 -0.213 0.000 0.993 283 G CA -0.087 44.869 45.100 -0.240 0.000 0.661 283 G HN 0.439 nan 8.290 nan 0.000 0.518 284 D N 1.109 121.393 120.400 -0.194 0.000 2.517 284 D HA 0.569 5.210 4.640 0.002 0.000 0.220 284 D C 1.630 177.833 176.300 -0.162 0.000 1.158 284 D CA 0.362 54.275 54.000 -0.145 0.000 0.992 284 D CB 0.224 40.968 40.800 -0.094 0.000 1.058 284 D HN 0.084 nan 8.370 nan 0.000 0.516 285 S N 0.804 116.399 115.700 -0.174 0.000 2.382 285 S HA -0.197 4.274 4.470 0.002 0.000 0.228 285 S C 2.088 176.679 174.600 -0.014 0.000 1.027 285 S CA 1.163 59.314 58.200 -0.083 0.000 0.991 285 S CB -0.168 62.988 63.200 -0.073 0.000 0.823 285 S HN 0.655 nan 8.310 nan 0.000 0.469 286 S N 2.308 117.954 115.700 -0.089 0.000 2.440 286 S HA -0.138 4.333 4.470 0.002 0.000 0.240 286 S C 1.966 176.419 174.600 -0.244 0.000 1.014 286 S CA 1.306 59.428 58.200 -0.129 0.000 0.980 286 S CB -0.980 62.160 63.200 -0.100 0.000 0.775 286 S HN 0.478 nan 8.310 nan 0.000 0.499 287 V N -0.015 119.701 119.914 -0.330 0.000 2.594 287 V HA -0.181 3.940 4.120 0.002 0.000 0.253 287 V C 2.746 178.154 176.094 -1.143 0.000 1.069 287 V CA 1.937 63.861 62.300 -0.626 0.000 1.082 287 V CB -1.661 29.723 31.823 -0.731 0.000 0.680 287 V HN 0.630 nan 8.190 nan 0.000 0.469 288 Q N 0.911 120.098 119.800 -1.021 0.000 2.096 288 Q HA -0.323 4.018 4.340 0.002 0.000 0.204 288 Q C 2.047 177.778 176.000 -0.448 0.000 0.982 288 Q CA 2.534 57.746 55.803 -0.986 0.000 0.850 288 Q CB -0.302 27.964 28.738 -0.786 0.000 0.901 288 Q HN 0.758 nan 8.270 nan 0.000 0.422 289 D N -0.822 119.400 120.400 -0.296 0.000 2.183 289 D HA -0.131 4.510 4.640 0.002 0.000 0.203 289 D C 1.880 178.111 176.300 -0.116 0.000 0.969 289 D CA 0.972 54.888 54.000 -0.141 0.000 0.842 289 D CB 0.222 40.970 40.800 -0.087 0.000 0.957 289 D HN 0.368 nan 8.370 nan 0.000 0.484 290 Q N -0.492 119.192 119.800 -0.192 0.000 2.084 290 Q HA -0.161 4.181 4.340 0.002 0.000 0.202 290 Q C 1.777 177.788 176.000 0.018 0.000 0.978 290 Q CA 0.976 56.716 55.803 -0.105 0.000 0.844 290 Q CB -0.233 28.425 28.738 -0.133 0.000 0.898 290 Q HN 0.482 nan 8.270 nan 0.000 0.426 291 W N 1.808 123.069 121.300 -0.066 0.000 2.338 291 W HA -0.148 4.513 4.660 0.002 0.000 0.304 291 W C 2.130 178.626 176.519 -0.038 0.000 1.212 291 W CA 0.823 58.131 57.345 -0.062 0.000 1.264 291 W CB -0.879 28.534 29.460 -0.079 0.000 1.142 291 W HN 0.220 nan 8.180 nan 0.000 0.512 292 K N 0.446 120.959 120.400 0.188 0.000 2.057 292 K HA -0.203 4.119 4.320 0.002 0.000 0.207 292 K C 1.867 178.523 176.600 0.093 0.000 1.049 292 K CA 1.685 58.060 56.287 0.148 0.000 0.931 292 K CB -0.063 32.500 32.500 0.104 0.000 0.714 292 K HN -0.158 nan 8.250 nan 0.000 0.440 293 E N 1.089 121.318 120.200 0.048 0.000 2.017 293 E HA -0.183 4.168 4.350 0.002 0.000 0.193 293 E C 2.132 178.671 176.600 -0.101 0.000 0.997 293 E CA 1.187 57.598 56.400 0.019 0.000 0.804 293 E CB -0.412 29.301 29.700 0.022 0.000 0.757 293 E HN 0.360 nan 8.360 nan 0.000 0.448 294 L N 1.503 122.659 121.223 -0.113 0.000 2.187 294 L HA -0.183 4.158 4.340 0.002 0.000 0.213 294 L C 2.475 179.023 176.870 -0.537 0.000 1.100 294 L CA 1.439 56.115 54.840 -0.273 0.000 0.765 294 L CB -0.573 41.452 42.059 -0.057 0.000 0.904 294 L HN 0.125 nan 8.230 nan 0.000 0.437 295 S N -1.961 113.579 115.700 -0.268 0.000 2.489 295 S HA -0.143 4.328 4.470 0.002 0.000 0.228 295 S C 0.657 175.174 174.600 -0.138 0.000 0.995 295 S CA 0.257 58.337 58.200 -0.199 0.000 0.934 295 S CB -0.462 62.804 63.200 0.111 0.000 0.771 295 S HN 0.635 nan 8.310 nan 0.000 0.522 296 H N 1.530 120.669 119.070 0.115 0.000 2.770 296 H HA -0.148 4.410 4.556 0.002 0.000 0.309 296 H C 1.009 176.445 175.328 0.181 0.000 1.206 296 H CA 0.736 56.850 56.048 0.110 0.000 1.147 296 H CB -2.152 27.644 29.762 0.056 0.000 1.422 296 H HN 0.863 nan 8.280 nan 0.000 0.420 297 E N -0.389 120.001 120.200 0.317 0.000 2.265 297 E HA -0.108 4.243 4.350 0.002 0.000 0.196 297 E C 0.491 177.152 176.600 0.103 0.000 0.996 297 E CA 0.988 57.557 56.400 0.282 0.000 0.832 297 E CB 0.306 30.183 29.700 0.295 0.000 0.756 297 E HN 0.466 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.467 120.400 0.112 0.000 6.856 298 D HA 0.000 4.641 4.640 0.002 0.000 0.175 298 D CA 0.000 54.034 54.000 0.056 0.000 0.868 298 D CB 0.000 40.835 40.800 0.058 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683