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 1pty_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 VVHSSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHEDL 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 0.000 176.671 176.600 0.119 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.739 29.700 0.064 0.000 0.812 3 M N -0.323 119.360 119.600 0.139 0.000 2.279 3 M HA -0.035 4.446 4.480 0.001 0.000 0.264 3 M C 1.596 178.085 176.300 0.314 0.000 1.062 3 M CA 2.205 57.655 55.300 0.250 0.000 1.099 3 M CB -0.409 32.295 32.600 0.174 0.000 1.394 3 M HN 0.675 nan 8.290 nan 0.000 0.426 4 E N 1.307 121.625 120.200 0.196 0.000 2.072 4 E HA -0.150 4.201 4.350 0.001 0.000 0.191 4 E C 1.891 178.619 176.600 0.214 0.000 0.985 4 E CA 1.397 57.907 56.400 0.184 0.000 0.801 4 E CB 0.111 29.866 29.700 0.092 0.000 0.750 4 E HN 0.621 nan 8.360 nan 0.000 0.452 5 K N 0.402 120.894 120.400 0.152 0.000 2.025 5 K HA -0.180 4.141 4.320 0.001 0.000 0.207 5 K C 2.269 178.937 176.600 0.113 0.000 1.049 5 K CA 1.417 57.772 56.287 0.114 0.000 0.933 5 K CB -0.145 32.401 32.500 0.076 0.000 0.714 5 K HN 0.185 nan 8.250 nan 0.000 0.438 6 E N 0.538 120.819 120.200 0.135 0.000 2.118 6 E HA -0.221 4.129 4.350 0.001 0.000 0.195 6 E C 1.861 178.479 176.600 0.031 0.000 0.992 6 E CA 0.980 57.433 56.400 0.087 0.000 0.804 6 E CB -0.101 29.697 29.700 0.164 0.000 0.741 6 E HN 0.247 nan 8.360 nan 0.000 0.458 7 F N 1.643 121.610 119.950 0.029 0.000 2.126 7 F HA -0.183 4.344 4.527 0.001 0.000 0.299 7 F C 2.161 177.965 175.800 0.007 0.000 1.096 7 F CA 1.895 59.904 58.000 0.016 0.000 1.255 7 F CB -0.049 39.053 39.000 0.170 0.000 0.997 7 F HN 0.013 nan 8.300 nan 0.000 0.479 8 E N 0.199 120.505 120.200 0.177 0.000 2.051 8 E HA -0.233 4.118 4.350 0.001 0.000 0.192 8 E C 2.237 178.790 176.600 -0.079 0.000 0.991 8 E CA 1.736 58.179 56.400 0.072 0.000 0.799 8 E CB -0.277 29.492 29.700 0.115 0.000 0.748 8 E HN 0.554 nan 8.360 nan 0.000 0.449 9 Q N -0.228 119.514 119.800 -0.098 0.000 2.020 9 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 9 Q C 2.319 178.158 176.000 -0.269 0.000 0.982 9 Q CA 1.539 57.255 55.803 -0.145 0.000 0.838 9 Q CB -0.214 28.452 28.738 -0.121 0.000 0.899 9 Q HN 0.356 nan 8.270 nan 0.000 0.423 10 I N 0.699 121.000 120.570 -0.448 0.000 2.226 10 I HA -0.271 3.900 4.170 0.001 0.000 0.245 10 I C 1.788 177.485 176.117 -0.699 0.000 1.100 10 I CA 1.065 61.911 61.300 -0.757 0.000 1.374 10 I CB -0.259 36.892 38.000 -1.415 0.000 1.057 10 I HN 0.189 nan 8.210 nan 0.000 0.413 11 D N 1.195 121.287 120.400 -0.513 0.000 2.097 11 D HA -0.191 4.449 4.640 0.001 0.000 0.197 11 D C 2.161 178.380 176.300 -0.135 0.000 0.984 11 D CA 1.425 55.292 54.000 -0.221 0.000 0.826 11 D CB -0.022 40.648 40.800 -0.217 0.000 0.973 11 D HN 0.380 nan 8.370 nan 0.000 0.460 12 K N -0.279 120.044 120.400 -0.128 0.000 2.057 12 K HA -0.030 4.290 4.320 0.001 0.000 0.207 12 K C 1.958 178.504 176.600 -0.090 0.000 1.049 12 K CA 1.523 57.763 56.287 -0.078 0.000 0.931 12 K CB -0.275 32.189 32.500 -0.059 0.000 0.714 12 K HN -0.122 nan 8.250 nan 0.000 0.440 13 S N 0.362 115.979 115.700 -0.138 0.000 2.481 13 S HA 0.077 4.547 4.470 0.001 0.000 0.231 13 S C 1.146 175.675 174.600 -0.118 0.000 0.996 13 S CA 0.656 58.778 58.200 -0.129 0.000 0.942 13 S CB -0.184 62.917 63.200 -0.165 0.000 0.768 13 S HN 0.718 nan 8.310 nan 0.000 0.520 14 G N 2.039 110.761 108.800 -0.129 0.000 2.272 14 G HA2 -0.265 3.696 3.960 0.001 0.000 0.280 14 G HA3 -0.265 3.696 3.960 0.001 0.000 0.280 14 G C 0.306 175.151 174.900 -0.091 0.000 1.067 14 G CA 0.439 45.499 45.100 -0.066 0.000 0.902 14 G HN 0.764 nan 8.290 nan 0.000 0.500 15 S N -2.125 113.437 115.700 -0.230 0.000 2.562 15 S HA 0.311 4.782 4.470 0.001 0.000 0.246 15 S C 1.205 175.655 174.600 -0.250 0.000 1.056 15 S CA 0.047 58.117 58.200 -0.216 0.000 1.042 15 S CB -0.177 62.885 63.200 -0.231 0.000 0.822 15 S HN 0.507 nan 8.310 nan 0.000 0.465 16 W N 1.723 122.979 121.300 -0.074 0.000 2.388 16 W HA 0.082 4.743 4.660 0.001 0.000 0.294 16 W C 2.613 179.157 176.519 0.042 0.000 1.212 16 W CA 0.814 58.129 57.345 -0.051 0.000 1.271 16 W CB -0.263 29.144 29.460 -0.087 0.000 1.126 16 W HN 0.524 nan 8.180 nan 0.000 0.535 17 A N 0.425 123.391 122.820 0.242 0.000 1.902 17 A HA -0.108 4.213 4.320 0.001 0.000 0.217 17 A C 2.045 179.732 177.584 0.172 0.000 1.181 17 A CA 2.356 54.522 52.037 0.215 0.000 0.623 17 A CB -1.238 17.845 19.000 0.139 0.000 0.818 17 A HN 0.199 nan 8.150 nan 0.000 0.443 18 A N -0.143 122.724 122.820 0.079 0.000 1.898 18 A HA 0.008 4.329 4.320 0.001 0.000 0.216 18 A C 2.031 179.636 177.584 0.034 0.000 1.181 18 A CA 1.446 53.499 52.037 0.028 0.000 0.620 18 A CB -0.452 18.533 19.000 -0.025 0.000 0.819 18 A HN 0.392 nan 8.150 nan 0.000 0.442 19 I N -1.343 119.245 120.570 0.031 0.000 2.127 19 I HA -0.238 3.933 4.170 0.001 0.000 0.241 19 I C 2.440 178.655 176.117 0.164 0.000 1.075 19 I CA 1.729 63.059 61.300 0.049 0.000 1.334 19 I CB -1.502 36.486 38.000 -0.020 0.000 1.040 19 I HN 0.549 nan 8.210 nan 0.000 0.405 20 Y N 1.911 122.294 120.300 0.138 0.000 2.165 20 Y HA -0.303 4.248 4.550 0.001 0.000 0.286 20 Y C 2.774 178.744 175.900 0.117 0.000 1.155 20 Y CA 2.111 60.307 58.100 0.159 0.000 1.164 20 Y CB -0.496 38.072 38.460 0.181 0.000 0.978 20 Y HN 0.162 nan 8.280 nan 0.000 0.513 21 Q N 0.449 120.233 119.800 -0.027 0.000 2.167 21 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 21 Q C 1.675 177.631 176.000 -0.073 0.000 0.970 21 Q CA 1.998 57.739 55.803 -0.104 0.000 0.855 21 Q CB -0.389 28.348 28.738 -0.002 0.000 0.911 21 Q HN 0.468 nan 8.270 nan 0.000 0.438 22 D N -0.539 119.845 120.400 -0.026 0.000 2.144 22 D HA -0.109 4.532 4.640 0.001 0.000 0.199 22 D C 1.695 178.012 176.300 0.028 0.000 0.984 22 D CA 0.902 54.906 54.000 0.007 0.000 0.834 22 D CB -0.052 40.752 40.800 0.007 0.000 0.955 22 D HN 0.344 nan 8.370 nan 0.000 0.465 23 I N 0.618 121.180 120.570 -0.014 0.000 2.252 23 I HA -0.214 3.957 4.170 0.001 0.000 0.245 23 I C 2.418 178.498 176.117 -0.061 0.000 1.102 23 I CA 0.888 62.182 61.300 -0.010 0.000 1.385 23 I CB -0.042 37.978 38.000 0.034 0.000 1.064 23 I HN -0.082 nan 8.210 nan 0.000 0.414 24 R N -0.447 119.949 120.500 -0.173 0.000 2.096 24 R HA -0.228 4.113 4.340 0.001 0.000 0.235 24 R C 2.315 178.595 176.300 -0.034 0.000 1.127 24 R CA 1.688 57.704 56.100 -0.140 0.000 0.968 24 R CB -0.671 29.500 30.300 -0.216 0.000 0.861 24 R HN 0.430 nan 8.270 nan 0.000 0.440 25 H N 1.112 120.129 119.070 -0.087 0.000 2.357 25 H HA -0.051 4.505 4.556 0.001 0.000 0.301 25 H C 1.398 176.696 175.328 -0.050 0.000 1.082 25 H CA 1.691 57.704 56.048 -0.058 0.000 1.342 25 H CB 0.213 29.946 29.762 -0.049 0.000 1.389 25 H HN 0.236 nan 8.280 nan 0.000 0.511 26 E N 0.190 120.389 120.200 -0.001 0.000 2.435 26 E HA 0.137 4.487 4.350 0.001 0.000 0.195 26 E C 0.644 177.202 176.600 -0.070 0.000 1.029 26 E CA 0.169 56.543 56.400 -0.043 0.000 0.865 26 E CB 0.231 29.948 29.700 0.029 0.000 0.833 26 E HN 0.485 nan 8.360 nan 0.000 0.510 27 A N 1.600 124.388 122.820 -0.054 0.000 2.531 27 A HA 0.087 4.408 4.320 0.001 0.000 0.236 27 A C 0.452 177.976 177.584 -0.099 0.000 1.062 27 A CA -0.135 51.884 52.037 -0.030 0.000 0.760 27 A CB 0.317 19.326 19.000 0.015 0.000 0.995 27 A HN 0.051 nan 8.150 nan 0.000 0.501 28 S N 0.681 116.316 115.700 -0.109 0.000 2.573 28 S HA 0.266 4.737 4.470 0.001 0.000 0.277 28 S C -0.133 174.214 174.600 -0.421 0.000 1.346 28 S CA 0.111 58.093 58.200 -0.364 0.000 1.034 28 S CB 0.469 63.446 63.200 -0.372 0.000 0.879 28 S HN 0.735 nan 8.310 nan 0.000 0.528 29 D N 0.654 120.602 120.400 -0.755 0.000 2.575 29 D HA 0.525 5.166 4.640 0.001 0.000 0.250 29 D C -1.533 174.275 176.300 -0.819 0.000 1.279 29 D CA -0.356 53.337 54.000 -0.512 0.000 0.925 29 D CB 0.348 40.983 40.800 -0.275 0.000 1.261 29 D HN 0.195 nan 8.370 nan 0.000 0.567 30 F N 2.942 122.575 119.950 -0.528 0.000 2.593 30 F HA 0.563 5.090 4.527 0.001 0.000 0.320 30 F C -1.680 174.061 175.800 -0.098 0.000 1.060 30 F CA -1.872 55.862 58.000 -0.443 0.000 0.940 30 F CB 1.501 40.062 39.000 -0.732 0.000 1.268 30 F HN 0.092 nan 8.300 nan 0.000 0.475 31 P HA 0.117 nan 4.420 nan 0.000 0.272 31 P C -0.671 176.801 177.300 0.286 0.000 1.223 31 P CA -0.168 63.053 63.100 0.202 0.000 0.784 31 P CB 0.874 32.654 31.700 0.134 0.000 0.923 32 C N 2.361 121.797 119.300 0.227 0.000 2.955 32 C HA 0.281 4.742 4.460 0.001 0.000 0.229 32 C C 1.995 177.045 174.990 0.099 0.000 1.842 32 C CA -0.379 58.760 59.018 0.201 0.000 1.539 32 C CB -1.132 26.727 27.740 0.197 0.000 2.869 32 C HN 0.656 nan 8.230 nan 0.000 0.503 33 R N 0.438 120.987 120.500 0.082 0.000 2.081 33 R HA -0.086 4.255 4.340 0.001 0.000 0.235 33 R C 1.953 178.241 176.300 -0.020 0.000 1.131 33 R CA 1.368 57.486 56.100 0.031 0.000 0.960 33 R CB -0.183 30.139 30.300 0.036 0.000 0.856 33 R HN 0.465 nan 8.270 nan 0.000 0.436 34 V N 1.172 121.077 119.914 -0.015 0.000 2.343 34 V HA -0.239 3.881 4.120 0.001 0.000 0.247 34 V C 2.481 178.371 176.094 -0.341 0.000 1.051 34 V CA 1.951 64.193 62.300 -0.096 0.000 1.036 34 V CB -0.783 31.049 31.823 0.014 0.000 0.654 34 V HN 0.408 nan 8.190 nan 0.000 0.451 35 A N -0.543 122.095 122.820 -0.304 0.000 1.978 35 A HA -0.194 4.127 4.320 0.001 0.000 0.220 35 A C 2.078 179.467 177.584 -0.324 0.000 1.170 35 A CA 1.565 53.305 52.037 -0.495 0.000 0.636 35 A CB -0.318 18.675 19.000 -0.013 0.000 0.810 35 A HN 0.404 nan 8.150 nan 0.000 0.448 36 K N -0.283 120.020 120.400 -0.160 0.000 2.444 36 K HA 0.279 4.599 4.320 0.001 0.000 0.193 36 K C 0.118 176.660 176.600 -0.096 0.000 1.024 36 K CA -0.085 56.147 56.287 -0.092 0.000 1.077 36 K CB -0.372 32.111 32.500 -0.028 0.000 0.833 36 K HN 0.480 nan 8.250 nan 0.000 0.517 37 L N 1.805 122.943 121.223 -0.142 0.000 2.456 37 L HA 0.020 4.360 4.340 0.001 0.000 0.272 37 L C -1.149 175.669 176.870 -0.087 0.000 1.189 37 L CA -1.248 53.531 54.840 -0.101 0.000 0.846 37 L CB 0.224 42.216 42.059 -0.112 0.000 1.111 37 L HN -0.123 nan 8.230 nan 0.000 0.475 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.130 178.411 177.300 -0.032 0.000 1.150 38 P CA 1.357 64.437 63.100 -0.033 0.000 0.843 38 P CB 0.076 31.765 31.700 -0.019 0.000 0.787 39 K N -1.377 119.002 120.400 -0.034 0.000 2.360 39 K HA -0.064 4.256 4.320 0.001 0.000 0.201 39 K C 1.050 177.637 176.600 -0.021 0.000 1.046 39 K CA 1.301 57.577 56.287 -0.019 0.000 0.945 39 K CB -0.544 31.949 32.500 -0.012 0.000 0.750 39 K HN 0.073 nan 8.250 nan 0.000 0.464 40 N N 0.727 119.383 118.700 -0.075 0.000 2.230 40 N HA 0.016 4.757 4.740 0.001 0.000 0.202 40 N C 0.833 176.320 175.510 -0.039 0.000 1.119 40 N CA 0.057 53.053 53.050 -0.091 0.000 0.851 40 N CB 0.461 38.710 38.487 -0.397 0.000 0.990 40 N HN 0.113 nan 8.380 nan 0.000 0.497 41 K N 2.345 122.730 120.400 -0.025 0.000 2.044 41 K HA -0.110 4.211 4.320 0.001 0.000 0.210 41 K C 1.115 177.730 176.600 0.024 0.000 1.049 41 K CA 1.233 57.518 56.287 -0.003 0.000 0.927 41 K CB -0.352 32.147 32.500 -0.002 0.000 0.713 41 K HN 0.364 nan 8.250 nan 0.000 0.443 42 N N 0.213 118.935 118.700 0.036 0.000 2.449 42 N HA -0.070 4.671 4.740 0.001 0.000 0.191 42 N C 0.810 176.364 175.510 0.072 0.000 1.161 42 N CA 0.476 53.551 53.050 0.043 0.000 0.863 42 N CB -0.095 38.415 38.487 0.039 0.000 0.980 42 N HN 0.141 nan 8.380 nan 0.000 0.458 43 R N -0.816 119.755 120.500 0.119 0.000 2.397 43 R HA 0.236 4.577 4.340 0.001 0.000 0.241 43 R C -0.525 175.879 176.300 0.173 0.000 0.914 43 R CA -0.224 55.986 56.100 0.184 0.000 1.071 43 R CB 0.198 30.695 30.300 0.329 0.000 1.116 43 R HN 0.151 nan 8.270 nan 0.000 0.524 44 N N 1.006 119.778 118.700 0.120 0.000 2.392 44 N HA 0.120 4.861 4.740 0.001 0.000 0.283 44 N C 0.193 175.690 175.510 -0.022 0.000 1.003 44 N CA -0.195 52.907 53.050 0.087 0.000 0.892 44 N CB 2.172 40.725 38.487 0.109 0.000 1.193 44 N HN 0.027 nan 8.380 nan 0.000 0.487 45 R N 1.971 122.404 120.500 -0.111 0.000 2.090 45 R HA 0.010 4.351 4.340 0.001 0.000 0.228 45 R C -0.387 175.616 176.300 -0.495 0.000 1.110 45 R CA 1.303 57.189 56.100 -0.356 0.000 0.973 45 R CB 0.207 30.201 30.300 -0.511 0.000 0.869 45 R HN 0.476 nan 8.270 nan 0.000 0.440 46 Y N -0.507 119.818 120.300 0.040 0.000 2.376 46 Y HA 0.335 4.886 4.550 0.002 0.000 0.340 46 Y C 0.775 176.700 175.900 0.043 0.000 0.965 46 Y CA -1.116 57.010 58.100 0.043 0.000 1.078 46 Y CB 1.535 40.023 38.460 0.047 0.000 1.193 46 Y HN -0.167 nan 8.280 nan 0.000 0.452 47 R N 1.277 121.894 120.500 0.195 0.000 2.105 47 R HA -0.154 4.186 4.340 0.001 0.000 0.239 47 R C 0.632 177.000 176.300 0.114 0.000 1.135 47 R CA 2.119 58.290 56.100 0.120 0.000 0.967 47 R CB 0.016 30.373 30.300 0.096 0.000 0.861 47 R HN 0.909 nan 8.270 nan 0.000 0.442 48 D N -0.708 119.771 120.400 0.132 0.000 2.342 48 D HA 0.009 4.650 4.640 0.001 0.000 0.221 48 D C -0.383 175.970 176.300 0.087 0.000 1.101 48 D CA -0.014 54.042 54.000 0.094 0.000 0.837 48 D CB 0.512 41.355 40.800 0.071 0.000 0.938 48 D HN -0.046 nan 8.370 nan 0.000 0.508 49 V N 0.746 120.732 119.914 0.120 0.000 2.419 49 V HA 0.395 4.515 4.120 0.001 0.000 0.287 49 V C -0.470 175.675 176.094 0.086 0.000 1.017 49 V CA -0.551 61.802 62.300 0.088 0.000 0.844 49 V CB 1.461 33.355 31.823 0.119 0.000 1.011 49 V HN 0.063 nan 8.190 nan 0.000 0.429 50 S N 6.044 121.765 115.700 0.034 0.000 2.595 50 S HA 0.723 5.194 4.470 0.001 0.000 0.281 50 S C -2.942 171.629 174.600 -0.048 0.000 1.117 50 S CA -1.186 57.045 58.200 0.053 0.000 0.873 50 S CB 2.937 66.188 63.200 0.085 0.000 1.108 50 S HN 0.575 nan 8.310 nan 0.000 0.477 51 P HA 0.416 nan 4.420 nan 0.000 0.284 51 P C -1.032 176.271 177.300 0.005 0.000 1.253 51 P CA -0.501 62.549 63.100 -0.083 0.000 0.800 51 P CB 0.295 31.997 31.700 0.003 0.000 0.961 52 F N 1.330 121.312 119.950 0.053 0.000 2.506 52 F HA 0.031 4.559 4.527 0.001 0.000 0.351 52 F C 1.917 177.714 175.800 -0.005 0.000 1.136 52 F CA 0.191 58.223 58.000 0.054 0.000 1.298 52 F CB -0.390 38.621 39.000 0.019 0.000 1.145 52 F HN 0.307 nan 8.300 nan 0.000 0.593 53 D N 0.335 120.894 120.400 0.265 0.000 2.117 53 D HA -0.221 4.420 4.640 0.001 0.000 0.197 53 D C 2.043 178.408 176.300 0.108 0.000 0.987 53 D CA 2.113 56.210 54.000 0.162 0.000 0.829 53 D CB -0.473 40.414 40.800 0.146 0.000 0.961 53 D HN 0.802 nan 8.370 nan 0.000 0.460 54 H N 0.217 119.322 119.070 0.058 0.000 2.456 54 H HA 0.006 4.563 4.556 0.001 0.000 0.296 54 H C 1.561 176.922 175.328 0.054 0.000 1.079 54 H CA 1.908 57.947 56.048 -0.016 0.000 1.322 54 H CB -0.193 29.448 29.762 -0.201 0.000 1.388 54 H HN 0.066 nan 8.280 nan 0.000 0.538 55 S N 0.406 115.849 115.700 -0.427 0.000 2.559 55 S HA 0.126 4.597 4.470 0.001 0.000 0.226 55 S C 0.796 175.374 174.600 -0.037 0.000 1.000 55 S CA -0.712 57.384 58.200 -0.172 0.000 0.948 55 S CB -0.068 63.028 63.200 -0.173 0.000 0.870 55 S HN 0.634 nan 8.310 nan 0.000 0.497 56 R N 1.228 121.718 120.500 -0.017 0.000 2.694 56 R HA 0.298 4.639 4.340 0.001 0.000 0.268 56 R C -0.347 175.947 176.300 -0.011 0.000 1.061 56 R CA -0.464 55.635 56.100 -0.002 0.000 1.133 56 R CB 0.140 30.473 30.300 0.055 0.000 1.020 56 R HN 0.121 nan 8.270 nan 0.000 0.475 57 I N 2.640 123.178 120.570 -0.054 0.000 2.371 57 I HA 0.140 4.311 4.170 0.001 0.000 0.290 57 I C 0.382 176.466 176.117 -0.055 0.000 1.028 57 I CA -0.335 60.931 61.300 -0.057 0.000 1.345 57 I CB 1.124 39.061 38.000 -0.106 0.000 1.407 57 I HN 0.643 nan 8.210 nan 0.000 0.501 58 K N 6.787 127.191 120.400 0.007 0.000 2.183 58 K HA 0.504 4.824 4.320 0.001 0.000 0.274 58 K C -0.513 176.119 176.600 0.054 0.000 1.009 58 K CA -0.698 55.611 56.287 0.036 0.000 0.888 58 K CB 1.622 34.171 32.500 0.082 0.000 1.078 58 K HN 0.417 nan 8.250 nan 0.000 0.459 59 L N 3.184 124.406 121.223 -0.000 0.000 2.426 59 L HA 0.109 4.449 4.340 0.001 0.000 0.271 59 L C 0.794 177.746 176.870 0.137 0.000 1.169 59 L CA -0.188 54.640 54.840 -0.019 0.000 0.836 59 L CB 0.237 42.250 42.059 -0.077 0.000 1.112 59 L HN 0.646 nan 8.230 nan 0.000 0.465 60 H N 1.844 120.920 119.070 0.010 0.000 2.820 60 H HA 0.068 4.625 4.556 0.001 0.000 0.291 60 H C -0.315 175.028 175.328 0.024 0.000 1.412 60 H CA -0.510 55.552 56.048 0.023 0.000 1.176 60 H CB -0.041 29.747 29.762 0.044 0.000 1.467 60 H HN 0.524 nan 8.280 nan 0.000 0.517 61 Q N -0.438 119.432 119.800 0.117 0.000 2.345 61 Q HA 0.270 4.610 4.340 0.001 0.000 0.268 61 Q C -0.016 176.015 176.000 0.052 0.000 1.054 61 Q CA -0.854 54.992 55.803 0.073 0.000 0.835 61 Q CB 1.800 30.567 28.738 0.049 0.000 1.339 61 Q HN 0.284 nan 8.270 nan 0.000 0.447 62 E N 1.144 121.370 120.200 0.043 0.000 2.274 62 E HA -0.177 4.174 4.350 0.001 0.000 0.194 62 E C 0.461 177.078 176.600 0.028 0.000 0.996 62 E CA 1.086 57.505 56.400 0.032 0.000 0.840 62 E CB 0.191 29.907 29.700 0.028 0.000 0.772 62 E HN 0.767 nan 8.360 nan 0.000 0.491 63 D N 0.992 121.409 120.400 0.028 0.000 2.088 63 D HA -0.126 4.515 4.640 0.001 0.000 0.196 63 D C 0.331 176.643 176.300 0.019 0.000 0.983 63 D CA 1.072 55.088 54.000 0.026 0.000 0.846 63 D CB 0.230 41.050 40.800 0.033 0.000 0.992 63 D HN -0.064 nan 8.370 nan 0.000 0.448 64 N N -0.659 118.044 118.700 0.006 0.000 2.519 64 N HA 0.094 4.835 4.740 0.001 0.000 0.291 64 N C -1.421 174.076 175.510 -0.023 0.000 1.107 64 N CA -0.423 52.630 53.050 0.004 0.000 0.904 64 N CB 1.553 40.041 38.487 0.002 0.000 1.500 64 N HN 0.081 nan 8.380 nan 0.000 0.510 65 D N 1.884 122.294 120.400 0.017 0.000 2.319 65 D HA -0.031 4.610 4.640 0.001 0.000 0.230 65 D C -0.037 176.267 176.300 0.007 0.000 1.094 65 D CA 0.002 54.007 54.000 0.008 0.000 0.856 65 D CB -0.497 40.330 40.800 0.045 0.000 0.915 65 D HN 0.412 nan 8.370 nan 0.000 0.517 66 Y N 0.953 121.195 120.300 -0.098 0.000 2.319 66 Y HA 0.455 5.005 4.550 0.001 0.000 0.328 66 Y C -0.513 175.320 175.900 -0.113 0.000 1.133 66 Y CA -0.865 57.186 58.100 -0.082 0.000 1.265 66 Y CB 0.537 38.965 38.460 -0.052 0.000 1.218 66 Y HN 0.017 nan 8.280 nan 0.000 0.508 67 I N 6.269 126.194 120.570 -1.074 0.000 2.692 67 I HA 0.229 4.399 4.170 0.001 0.000 0.293 67 I C -1.293 174.226 176.117 -0.997 0.000 1.200 67 I CA -0.835 59.972 61.300 -0.821 0.000 1.036 67 I CB 1.536 39.315 38.000 -0.368 0.000 1.258 67 I HN 0.644 nan 8.210 nan 0.000 0.421 68 N N 6.544 124.858 118.700 -0.643 0.000 2.671 68 N HA 0.441 5.182 4.740 0.001 0.000 0.274 68 N C -1.152 174.241 175.510 -0.194 0.000 1.188 68 N CA 0.304 53.175 53.050 -0.298 0.000 1.065 68 N CB 0.199 38.658 38.487 -0.047 0.000 1.415 68 N HN 0.656 nan 8.380 nan 0.000 0.511 69 A N 1.530 124.229 122.820 -0.201 0.000 2.547 69 A HA 0.626 4.947 4.320 0.001 0.000 0.297 69 A C -0.970 176.553 177.584 -0.101 0.000 1.056 69 A CA -0.661 51.295 52.037 -0.136 0.000 0.688 69 A CB 1.158 20.057 19.000 -0.168 0.000 1.282 69 A HN 0.339 nan 8.150 nan 0.000 0.400 70 S N 0.594 116.257 115.700 -0.062 0.000 2.513 70 S HA 0.628 5.099 4.470 0.001 0.000 0.299 70 S C -0.925 173.675 174.600 -0.000 0.000 1.087 70 S CA -0.517 57.667 58.200 -0.027 0.000 1.012 70 S CB 1.574 64.762 63.200 -0.019 0.000 1.044 70 S HN 1.046 nan 8.310 nan 0.000 0.485 71 L N 3.979 125.210 121.223 0.014 0.000 2.261 71 L HA 0.482 4.823 4.340 0.001 0.000 0.289 71 L C -1.101 175.736 176.870 -0.056 0.000 1.059 71 L CA -0.264 54.568 54.840 -0.013 0.000 0.816 71 L CB 0.055 42.103 42.059 -0.019 0.000 1.191 71 L HN 0.495 nan 8.230 nan 0.000 0.431 72 I N 5.445 125.962 120.570 -0.088 0.000 2.281 72 I HA 0.228 4.399 4.170 0.001 0.000 0.293 72 I C 0.298 176.140 176.117 -0.459 0.000 1.085 72 I CA -0.112 61.029 61.300 -0.265 0.000 1.257 72 I CB 0.272 38.310 38.000 0.063 0.000 1.430 72 I HN 0.631 nan 8.210 nan 0.000 0.489 73 K N 7.185 126.971 120.400 -1.023 0.000 2.266 73 K HA 0.345 4.665 4.320 0.001 0.000 0.274 73 K C -0.444 175.874 176.600 -0.471 0.000 1.090 73 K CA -0.615 55.316 56.287 -0.593 0.000 0.925 73 K CB 0.580 32.845 32.500 -0.392 0.000 1.225 73 K HN 0.337 nan 8.250 nan 0.000 0.458 74 M N 3.959 123.430 119.600 -0.215 0.000 2.497 74 M HA 0.041 4.522 4.480 0.001 0.000 0.336 74 M C 1.014 177.296 176.300 -0.030 0.000 1.378 74 M CA 0.256 55.524 55.300 -0.055 0.000 1.375 74 M CB 0.324 32.943 32.600 0.031 0.000 1.337 74 M HN 0.697 nan 8.290 nan 0.000 0.461 75 E N 2.587 122.795 120.200 0.014 0.000 2.038 75 E HA -0.243 4.108 4.350 0.001 0.000 0.195 75 E C 1.441 178.052 176.600 0.019 0.000 1.000 75 E CA 1.816 58.229 56.400 0.023 0.000 0.803 75 E CB 0.253 29.991 29.700 0.064 0.000 0.750 75 E HN 0.763 nan 8.360 nan 0.000 0.448 76 E N -0.411 119.811 120.200 0.037 0.000 2.051 76 E HA -0.185 4.166 4.350 0.001 0.000 0.192 76 E C 1.867 178.476 176.600 0.015 0.000 0.991 76 E CA 1.003 57.420 56.400 0.029 0.000 0.799 76 E CB -0.133 29.593 29.700 0.042 0.000 0.748 76 E HN 0.326 nan 8.360 nan 0.000 0.449 77 A N 0.164 122.993 122.820 0.015 0.000 2.066 77 A HA -0.108 4.212 4.320 0.001 0.000 0.218 77 A C 0.822 178.389 177.584 -0.028 0.000 1.157 77 A CA 0.911 52.949 52.037 0.002 0.000 0.670 77 A CB -0.121 18.891 19.000 0.019 0.000 0.804 77 A HN 0.434 nan 8.150 nan 0.000 0.453 78 Q N -1.874 117.902 119.800 -0.040 0.000 2.478 78 Q HA -0.200 4.141 4.340 0.001 0.000 0.286 78 Q C -0.059 175.876 176.000 -0.108 0.000 1.299 78 Q CA 1.067 56.833 55.803 -0.063 0.000 0.826 78 Q CB -1.358 27.351 28.738 -0.048 0.000 1.199 78 Q HN 0.780 nan 8.270 nan 0.000 0.451 79 R N -0.170 120.239 120.500 -0.152 0.000 2.651 79 R HA 0.646 4.986 4.340 0.001 0.000 0.278 79 R C -1.335 174.739 176.300 -0.377 0.000 1.010 79 R CA -0.341 55.591 56.100 -0.280 0.000 0.896 79 R CB 1.935 32.041 30.300 -0.323 0.000 1.211 79 R HN 0.049 nan 8.270 nan 0.000 0.456 80 S N 1.832 117.257 115.700 -0.460 0.000 2.568 80 S HA 0.661 5.132 4.470 0.001 0.000 0.293 80 S C -1.719 172.570 174.600 -0.518 0.000 1.089 80 S CA -0.509 57.457 58.200 -0.389 0.000 0.945 80 S CB 1.163 64.230 63.200 -0.221 0.000 1.077 80 S HN 0.454 nan 8.310 nan 0.000 0.485 81 Y N 0.062 120.320 120.300 -0.070 0.000 2.562 81 Y HA 0.589 5.140 4.550 0.001 0.000 0.345 81 Y C -0.495 175.374 175.900 -0.051 0.000 1.045 81 Y CA -0.952 57.131 58.100 -0.028 0.000 1.028 81 Y CB 1.080 39.554 38.460 0.023 0.000 1.297 81 Y HN 0.436 nan 8.280 nan 0.000 0.463 82 I N 3.467 124.107 120.570 0.117 0.000 2.355 82 I HA 0.278 4.448 4.170 0.001 0.000 0.288 82 I C -1.286 174.854 176.117 0.038 0.000 0.999 82 I CA -0.572 60.744 61.300 0.026 0.000 1.163 82 I CB 0.941 38.908 38.000 -0.055 0.000 1.316 82 I HN 0.295 nan 8.210 nan 0.000 0.454 83 L N 6.244 127.484 121.223 0.029 0.000 2.282 83 L HA 0.575 4.915 4.340 0.001 0.000 0.288 83 L C 0.195 177.061 176.870 -0.007 0.000 1.033 83 L CA 0.245 55.096 54.840 0.018 0.000 0.807 83 L CB 1.645 43.710 42.059 0.009 0.000 1.209 83 L HN 0.505 nan 8.230 nan 0.000 0.423 84 T N 1.942 116.505 114.554 0.014 0.000 2.864 84 T HA 0.457 4.808 4.350 0.001 0.000 0.299 84 T C -0.863 173.847 174.700 0.015 0.000 1.166 84 T CA -0.688 61.407 62.100 -0.009 0.000 1.007 84 T CB 1.336 70.183 68.868 -0.034 0.000 1.219 84 T HN 0.661 nan 8.240 nan 0.000 0.506 85 Q N 1.333 121.120 119.800 -0.022 0.000 2.396 85 Q HA 0.559 4.899 4.340 0.001 0.000 0.221 85 Q C 0.531 176.455 176.000 -0.126 0.000 1.025 85 Q CA -0.777 55.021 55.803 -0.009 0.000 0.946 85 Q CB 0.155 28.891 28.738 -0.004 0.000 1.224 85 Q HN 0.743 nan 8.270 nan 0.000 0.539 86 G N 1.785 110.531 108.800 -0.090 0.000 2.343 86 G HA2 0.320 4.281 3.960 0.001 0.000 0.254 86 G HA3 0.320 4.281 3.960 0.001 0.000 0.254 86 G C -2.386 172.319 174.900 -0.325 0.000 1.277 86 G CA -1.050 43.893 45.100 -0.263 0.000 0.909 86 G HN 0.468 nan 8.290 nan 0.000 0.502 87 P HA 0.041 nan 4.420 nan 0.000 0.266 87 P C 0.100 177.274 177.300 -0.210 0.000 1.193 87 P CA 0.092 62.939 63.100 -0.422 0.000 0.770 87 P CB 0.671 31.942 31.700 -0.715 0.000 0.836 88 L N 5.146 126.283 121.223 -0.143 0.000 2.400 88 L HA 0.336 4.676 4.340 0.001 0.000 0.264 88 L C -1.229 175.606 176.870 -0.057 0.000 1.061 88 L CA -2.004 52.785 54.840 -0.085 0.000 0.799 88 L CB 0.638 42.657 42.059 -0.067 0.000 1.240 88 L HN 0.268 nan 8.230 nan 0.000 0.461 89 P HA -0.143 nan 4.420 nan 0.000 0.217 89 P C 0.542 177.835 177.300 -0.011 0.000 1.148 89 P CA 1.185 64.281 63.100 -0.007 0.000 0.828 89 P CB 0.022 31.717 31.700 -0.008 0.000 0.783 90 N N -1.917 116.763 118.700 -0.033 0.000 2.336 90 N HA -0.009 4.732 4.740 0.001 0.000 0.189 90 N C 0.733 176.133 175.510 -0.183 0.000 1.113 90 N CA 0.957 53.973 53.050 -0.057 0.000 0.858 90 N CB -0.955 37.526 38.487 -0.010 0.000 0.970 90 N HN 0.160 nan 8.380 nan 0.000 0.471 91 T N -4.139 110.313 114.554 -0.171 0.000 3.132 91 T HA 0.239 4.589 4.350 0.001 0.000 0.274 91 T C 1.417 175.973 174.700 -0.239 0.000 1.011 91 T CA -0.329 61.612 62.100 -0.266 0.000 0.899 91 T CB -0.917 67.942 68.868 -0.016 0.000 1.089 91 T HN 0.098 nan 8.240 nan 0.000 0.543 92 C N 1.434 120.633 119.300 -0.169 0.000 2.435 92 C HA 0.201 4.662 4.460 0.001 0.000 0.279 92 C C 3.031 177.837 174.990 -0.307 0.000 1.321 92 C CA 0.812 59.737 59.018 -0.155 0.000 1.752 92 C CB -1.290 26.535 27.740 0.142 0.000 1.959 92 C HN 0.779 nan 8.230 nan 0.000 0.500 93 G N -0.556 108.113 108.800 -0.219 0.000 2.408 93 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 93 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 93 G C 1.134 176.001 174.900 -0.054 0.000 1.150 93 G CA 0.683 45.691 45.100 -0.154 0.000 0.776 93 G HN 0.730 nan 8.290 nan 0.000 0.542 94 H N -1.263 117.783 119.070 -0.040 0.000 2.389 94 H HA -0.012 4.544 4.556 0.000 0.000 0.299 94 H C 2.193 177.447 175.328 -0.124 0.000 1.081 94 H CA 0.955 56.965 56.048 -0.064 0.000 1.345 94 H CB -0.106 29.617 29.762 -0.066 0.000 1.393 94 H HN 0.371 nan 8.280 nan 0.000 0.520 95 F N 0.435 120.232 119.950 -0.255 0.000 2.102 95 F HA -0.241 4.286 4.527 0.001 0.000 0.298 95 F C 1.580 177.079 175.800 -0.502 0.000 1.105 95 F CA 1.431 59.136 58.000 -0.490 0.000 1.239 95 F CB -0.368 38.157 39.000 -0.792 0.000 0.991 95 F HN 0.107 nan 8.300 nan 0.000 0.474 96 W N 0.819 122.066 121.300 -0.087 0.000 2.467 96 W HA -0.063 4.597 4.660 0.000 0.000 0.275 96 W C 2.536 179.014 176.519 -0.069 0.000 1.239 96 W CA 1.033 58.309 57.345 -0.116 0.000 1.266 96 W CB -0.437 28.913 29.460 -0.184 0.000 1.112 96 W HN 0.143 nan 8.180 nan 0.000 0.576 97 E N 0.801 121.063 120.200 0.103 0.000 2.077 97 E HA -0.287 4.064 4.350 0.001 0.000 0.193 97 E C 2.137 178.747 176.600 0.017 0.000 0.989 97 E CA 1.574 58.031 56.400 0.094 0.000 0.800 97 E CB -0.339 29.400 29.700 0.065 0.000 0.746 97 E HN 0.299 nan 8.360 nan 0.000 0.452 98 M N 0.372 119.893 119.600 -0.130 0.000 2.086 98 M HA -0.159 4.321 4.480 0.001 0.000 0.261 98 M C 2.117 178.281 176.300 -0.226 0.000 1.067 98 M CA 1.406 56.568 55.300 -0.231 0.000 1.116 98 M CB 0.003 32.402 32.600 -0.335 0.000 1.348 98 M HN 0.077 nan 8.290 nan 0.000 0.407 99 V N 0.145 119.892 119.914 -0.278 0.000 2.332 99 V HA -0.325 3.796 4.120 0.001 0.000 0.248 99 V C 2.143 178.232 176.094 -0.008 0.000 1.055 99 V CA 2.266 64.462 62.300 -0.174 0.000 1.038 99 V CB -1.094 30.680 31.823 -0.081 0.000 0.651 99 V HN 0.763 nan 8.190 nan 0.000 0.450 100 W N 1.216 122.499 121.300 -0.028 0.000 2.353 100 W HA -0.170 4.492 4.660 0.003 0.000 0.319 100 W C 2.404 178.889 176.519 -0.056 0.000 1.207 100 W CA 2.091 59.434 57.345 -0.003 0.000 1.291 100 W CB -0.294 29.181 29.460 0.024 0.000 1.159 100 W HN 0.350 nan 8.180 nan 0.000 0.478 101 E N -0.242 119.987 120.200 0.048 0.000 2.153 101 E HA -0.253 4.097 4.350 0.001 0.000 0.194 101 E C 1.932 178.428 176.600 -0.173 0.000 0.988 101 E CA 1.136 57.460 56.400 -0.127 0.000 0.811 101 E CB -0.247 29.179 29.700 -0.457 0.000 0.746 101 E HN 0.226 nan 8.360 nan 0.000 0.466 102 Q N 0.203 119.901 119.800 -0.171 0.000 2.403 102 Q HA 0.044 4.384 4.340 0.001 0.000 0.203 102 Q C -0.038 175.884 176.000 -0.130 0.000 0.932 102 Q CA 0.263 55.988 55.803 -0.131 0.000 0.945 102 Q CB 0.343 29.000 28.738 -0.135 0.000 1.045 102 Q HN 0.216 nan 8.270 nan 0.000 0.511 103 K N 0.304 120.587 120.400 -0.194 0.000 3.129 103 K HA -0.109 4.212 4.320 0.001 0.000 0.273 103 K C -0.547 175.979 176.600 -0.124 0.000 1.123 103 K CA 0.360 56.523 56.287 -0.208 0.000 0.800 103 K CB -1.981 30.426 32.500 -0.156 0.000 1.238 103 K HN 0.066 nan 8.250 nan 0.000 0.492 104 S N 0.216 115.846 115.700 -0.115 0.000 2.564 104 S HA 0.173 4.644 4.470 0.001 0.000 0.278 104 S C 1.279 175.831 174.600 -0.079 0.000 1.333 104 S CA -0.379 57.776 58.200 -0.075 0.000 1.048 104 S CB 1.640 64.794 63.200 -0.077 0.000 0.900 104 S HN 0.464 nan 8.310 nan 0.000 0.505 105 R N 1.798 122.228 120.500 -0.117 0.000 2.225 105 R HA 0.281 4.622 4.340 0.001 0.000 0.194 105 R C 0.662 176.943 176.300 -0.032 0.000 0.957 105 R CA 0.663 56.639 56.100 -0.206 0.000 1.042 105 R CB -0.034 29.866 30.300 -0.666 0.000 1.004 105 R HN 0.672 nan 8.270 nan 0.000 0.509 106 G N -0.519 108.310 108.800 0.048 0.000 2.574 106 G HA2 0.579 4.540 3.960 0.001 0.000 0.299 106 G HA3 0.579 4.540 3.960 0.001 0.000 0.299 106 G C -1.752 173.268 174.900 0.200 0.000 1.298 106 G CA -0.534 44.683 45.100 0.196 0.000 0.952 106 G HN -0.002 nan 8.290 nan 0.000 0.477 107 V N 0.922 121.009 119.914 0.288 0.000 2.525 107 V HA 0.417 4.538 4.120 0.001 0.000 0.299 107 V C -0.447 175.775 176.094 0.215 0.000 1.034 107 V CA -0.663 61.807 62.300 0.284 0.000 0.863 107 V CB 1.699 33.813 31.823 0.486 0.000 0.999 107 V HN 0.569 nan 8.190 nan 0.000 0.423 108 V N 6.286 126.248 119.914 0.080 0.000 2.347 108 V HA 0.465 4.585 4.120 0.001 0.000 0.280 108 V C -0.001 175.946 176.094 -0.245 0.000 1.021 108 V CA -0.283 61.975 62.300 -0.071 0.000 0.847 108 V CB 1.434 33.053 31.823 -0.340 0.000 0.990 108 V HN 0.908 nan 8.190 nan 0.000 0.444 109 M N 6.137 125.540 119.600 -0.328 0.000 2.101 109 M HA 0.491 4.972 4.480 0.001 0.000 0.340 109 M C -0.444 175.683 176.300 -0.289 0.000 1.057 109 M CA -0.357 54.574 55.300 -0.616 0.000 0.984 109 M CB 1.022 33.251 32.600 -0.618 0.000 1.560 109 M HN 0.563 nan 8.290 nan 0.000 0.435 110 L N 4.878 125.882 121.223 -0.365 0.000 2.769 110 L HA 0.278 4.618 4.340 0.001 0.000 0.240 110 L C 0.301 177.073 176.870 -0.162 0.000 1.163 110 L CA -0.378 54.317 54.840 -0.242 0.000 0.962 110 L CB -0.753 41.015 42.059 -0.484 0.000 1.258 110 L HN 0.726 nan 8.230 nan 0.000 0.513 111 N N -0.448 118.224 118.700 -0.046 0.000 2.761 111 N HA 0.472 5.213 4.740 0.001 0.000 0.283 111 N C -0.758 174.919 175.510 0.278 0.000 1.377 111 N CA -0.861 52.228 53.050 0.064 0.000 0.791 111 N CB 1.669 40.174 38.487 0.029 0.000 1.540 111 N HN -0.091 nan 8.380 nan 0.000 0.539 112 R N -0.557 120.099 120.500 0.260 0.000 2.787 112 R HA 0.459 4.800 4.340 0.001 0.000 0.271 112 R C 1.147 177.606 176.300 0.265 0.000 0.993 112 R CA -0.906 55.396 56.100 0.336 0.000 0.993 112 R CB 1.937 32.377 30.300 0.233 0.000 1.155 112 R HN 0.289 nan 8.270 nan 0.000 0.486 113 V N 1.184 121.265 119.914 0.278 0.000 2.332 113 V HA -0.156 3.965 4.120 0.001 0.000 0.248 113 V C 0.988 177.160 176.094 0.130 0.000 1.055 113 V CA 1.620 64.034 62.300 0.191 0.000 1.038 113 V CB -0.199 31.703 31.823 0.131 0.000 0.651 113 V HN 0.621 nan 8.190 nan 0.000 0.450 114 M N 0.129 119.802 119.600 0.122 0.000 2.253 114 M HA 0.459 4.939 4.480 0.001 0.000 0.314 114 M C -1.165 175.196 176.300 0.101 0.000 1.019 114 M CA -0.112 55.244 55.300 0.094 0.000 0.932 114 M CB 1.655 34.296 32.600 0.068 0.000 1.606 114 M HN 0.143 nan 8.290 nan 0.000 0.430 115 E N 3.808 124.066 120.200 0.097 0.000 2.292 115 E HA 0.334 4.684 4.350 0.001 0.000 0.272 115 E C -1.054 175.597 176.600 0.085 0.000 0.881 115 E CA -0.823 55.634 56.400 0.096 0.000 0.754 115 E CB 1.895 31.659 29.700 0.106 0.000 1.201 115 E HN 0.702 nan 8.360 nan 0.000 0.425 116 K N 1.017 121.462 120.400 0.075 0.000 3.077 116 K HA -0.275 4.046 4.320 0.001 0.000 0.264 116 K C 0.635 177.268 176.600 0.055 0.000 1.008 116 K CA 0.601 56.926 56.287 0.063 0.000 0.740 116 K CB -1.597 30.945 32.500 0.069 0.000 1.273 116 K HN 1.086 nan 8.250 nan 0.000 0.477 117 G N -0.382 108.449 108.800 0.052 0.000 2.166 117 G HA2 -0.376 3.584 3.960 0.001 0.000 0.260 117 G HA3 -0.376 3.584 3.960 0.001 0.000 0.260 117 G C -0.054 174.873 174.900 0.045 0.000 0.986 117 G CA 0.674 45.800 45.100 0.043 0.000 0.683 117 G HN 0.723 nan 8.290 nan 0.000 0.527 118 S N -0.751 114.983 115.700 0.057 0.000 2.542 118 S HA 0.727 5.198 4.470 0.001 0.000 0.293 118 S C -0.064 174.574 174.600 0.064 0.000 1.089 118 S CA -0.983 57.252 58.200 0.058 0.000 0.961 118 S CB 1.009 64.251 63.200 0.070 0.000 1.062 118 S HN 0.441 nan 8.310 nan 0.000 0.483 119 L N 4.913 126.166 121.223 0.050 0.000 2.363 119 L HA 0.377 4.717 4.340 0.001 0.000 0.286 119 L C 0.955 177.857 176.870 0.054 0.000 1.106 119 L CA 0.145 55.013 54.840 0.048 0.000 0.859 119 L CB 0.497 42.571 42.059 0.025 0.000 1.223 119 L HN 0.740 nan 8.230 nan 0.000 0.446 120 K N 1.444 121.895 120.400 0.085 0.000 2.404 120 K HA 0.143 4.464 4.320 0.001 0.000 0.194 120 K C 0.243 176.897 176.600 0.089 0.000 1.023 120 K CA 0.221 56.572 56.287 0.106 0.000 1.094 120 K CB 0.339 32.926 32.500 0.145 0.000 0.841 120 K HN 0.572 nan 8.250 nan 0.000 0.523 121 C N -0.232 119.118 119.300 0.083 0.000 3.279 121 C HA 0.625 5.086 4.460 0.001 0.000 0.386 121 C C -0.870 174.173 174.990 0.088 0.000 1.081 121 C CA -1.024 58.048 59.018 0.090 0.000 1.192 121 C CB 0.796 28.659 27.740 0.204 0.000 1.552 121 C HN 0.445 nan 8.230 nan 0.000 0.559 122 A N 3.027 125.886 122.820 0.066 0.000 2.332 122 A HA 0.567 4.888 4.320 0.001 0.000 0.258 122 A C 0.039 177.671 177.584 0.080 0.000 1.087 122 A CA 0.046 52.116 52.037 0.055 0.000 0.802 122 A CB 0.290 19.312 19.000 0.035 0.000 1.042 122 A HN 0.995 nan 8.150 nan 0.000 0.489 123 Q N 1.003 120.764 119.800 -0.065 0.000 2.664 123 Q HA 0.237 4.578 4.340 0.001 0.000 0.223 123 Q C -0.196 175.691 176.000 -0.188 0.000 1.298 123 Q CA 0.296 55.900 55.803 -0.332 0.000 0.965 123 Q CB -0.605 27.920 28.738 -0.355 0.000 1.510 123 Q HN 0.707 nan 8.270 nan 0.000 0.567 124 Y N 1.059 121.349 120.300 -0.015 0.000 2.490 124 Y HA 0.307 4.857 4.550 0.001 0.000 0.281 124 Y C -0.529 175.723 175.900 0.587 0.000 1.174 124 Y CA -1.083 57.169 58.100 0.254 0.000 1.295 124 Y CB -0.333 38.148 38.460 0.035 0.000 1.062 124 Y HN 0.387 nan 8.280 nan 0.000 0.522 125 W N 0.452 121.690 121.300 -0.103 0.000 2.950 125 W HA 0.761 5.422 4.660 0.002 0.000 0.340 125 W C -3.178 173.286 176.519 -0.092 0.000 1.139 125 W CA -3.211 54.101 57.345 -0.056 0.000 1.188 125 W CB 0.822 30.102 29.460 -0.300 0.000 1.426 125 W HN -0.328 nan 8.180 nan 0.000 0.531 126 P HA 0.062 nan 4.420 nan 0.000 0.276 126 P C -0.250 176.980 177.300 -0.116 0.000 1.235 126 P CA 0.352 63.367 63.100 -0.141 0.000 0.772 126 P CB 1.714 33.376 31.700 -0.064 0.000 0.871 127 Q N 1.314 120.996 119.800 -0.196 0.000 2.424 127 Q HA 0.063 4.404 4.340 0.001 0.000 0.204 127 Q C 0.175 176.167 176.000 -0.014 0.000 0.933 127 Q CA 0.852 56.604 55.803 -0.085 0.000 0.929 127 Q CB 0.243 28.893 28.738 -0.147 0.000 1.037 127 Q HN 0.485 nan 8.270 nan 0.000 0.511 128 K N -0.229 120.149 120.400 -0.036 0.000 2.443 128 K HA 0.168 4.489 4.320 0.001 0.000 0.252 128 K C -0.335 176.251 176.600 -0.023 0.000 0.933 128 K CA -0.354 55.919 56.287 -0.023 0.000 0.792 128 K CB 1.826 34.304 32.500 -0.037 0.000 1.185 128 K HN -0.171 nan 8.250 nan 0.000 0.425 129 E N 1.568 121.762 120.200 -0.011 0.000 2.086 129 E HA -0.267 4.084 4.350 0.001 0.000 0.200 129 E C 1.427 178.011 176.600 -0.028 0.000 1.012 129 E CA 1.746 58.137 56.400 -0.015 0.000 0.812 129 E CB 0.161 29.855 29.700 -0.009 0.000 0.743 129 E HN 0.600 nan 8.360 nan 0.000 0.453 130 E N 0.799 120.981 120.200 -0.030 0.000 2.511 130 E HA -0.102 4.249 4.350 0.001 0.000 0.196 130 E C 0.048 176.619 176.600 -0.048 0.000 1.066 130 E CA 0.612 56.991 56.400 -0.036 0.000 0.871 130 E CB 0.085 29.767 29.700 -0.031 0.000 0.863 130 E HN 0.072 nan 8.360 nan 0.000 0.520 131 K N 2.617 122.983 120.400 -0.057 0.000 2.606 131 K HA 0.079 4.400 4.320 0.001 0.000 0.196 131 K C -0.036 176.508 176.600 -0.093 0.000 1.048 131 K CA -0.364 55.877 56.287 -0.075 0.000 1.017 131 K CB 0.844 33.297 32.500 -0.078 0.000 1.413 131 K HN 0.170 nan 8.250 nan 0.000 0.568 132 E N 2.788 122.931 120.200 -0.095 0.000 2.392 132 E HA 0.102 4.453 4.350 0.001 0.000 0.256 132 E C -0.471 176.026 176.600 -0.173 0.000 1.145 132 E CA 0.017 56.348 56.400 -0.116 0.000 0.929 132 E CB 0.939 30.578 29.700 -0.102 0.000 0.998 132 E HN 0.247 nan 8.360 nan 0.000 0.442 133 M N 1.602 121.062 119.600 -0.233 0.000 2.364 133 M HA 0.460 4.941 4.480 0.001 0.000 0.334 133 M C -0.376 175.603 176.300 -0.535 0.000 1.107 133 M CA -0.646 54.406 55.300 -0.413 0.000 0.988 133 M CB 1.737 34.035 32.600 -0.503 0.000 1.673 133 M HN 0.396 nan 8.290 nan 0.000 0.441 134 I N 2.748 122.977 120.570 -0.568 0.000 2.418 134 I HA 0.343 4.513 4.170 0.001 0.000 0.287 134 I C -1.328 174.468 176.117 -0.534 0.000 1.008 134 I CA -0.491 60.549 61.300 -0.433 0.000 1.104 134 I CB 1.412 39.283 38.000 -0.215 0.000 1.264 134 I HN 0.558 nan 8.210 nan 0.000 0.438 135 F N 5.341 125.284 119.950 -0.013 0.000 2.334 135 F HA 0.299 4.826 4.527 0.001 0.000 0.365 135 F C 1.477 177.278 175.800 0.003 0.000 1.124 135 F CA -0.462 57.549 58.000 0.018 0.000 1.166 135 F CB 0.398 39.444 39.000 0.077 0.000 1.355 135 F HN 0.507 nan 8.300 nan 0.000 0.532 136 E N 1.276 121.523 120.200 0.078 0.000 2.085 136 E HA -0.241 4.110 4.350 0.001 0.000 0.194 136 E C 1.732 178.376 176.600 0.073 0.000 0.994 136 E CA 1.667 58.095 56.400 0.047 0.000 0.801 136 E CB -0.003 29.706 29.700 0.014 0.000 0.743 136 E HN 0.685 nan 8.360 nan 0.000 0.453 137 D N 0.062 120.522 120.400 0.100 0.000 2.178 137 D HA -0.149 4.492 4.640 0.001 0.000 0.201 137 D C 1.763 178.130 176.300 0.111 0.000 0.980 137 D CA 1.853 55.913 54.000 0.101 0.000 0.842 137 D CB -0.571 40.295 40.800 0.109 0.000 0.948 137 D HN 0.253 nan 8.370 nan 0.000 0.472 138 T N -4.355 110.279 114.554 0.133 0.000 3.054 138 T HA 0.144 4.495 4.350 0.001 0.000 0.255 138 T C 0.453 175.187 174.700 0.056 0.000 1.035 138 T CA -0.134 62.031 62.100 0.108 0.000 0.941 138 T CB -0.432 68.514 68.868 0.130 0.000 1.026 138 T HN 0.022 nan 8.240 nan 0.000 0.533 139 N N 0.789 119.523 118.700 0.057 0.000 2.727 139 N HA -0.114 4.627 4.740 0.001 0.000 0.251 139 N C -1.151 174.338 175.510 -0.036 0.000 1.040 139 N CA 0.370 53.420 53.050 0.001 0.000 0.712 139 N CB -1.782 36.686 38.487 -0.032 0.000 0.912 139 N HN 0.687 nan 8.380 nan 0.000 0.545 140 L N -0.476 120.777 121.223 0.050 0.000 2.370 140 L HA 0.512 4.853 4.340 0.001 0.000 0.266 140 L C 0.278 177.199 176.870 0.085 0.000 1.002 140 L CA -0.811 54.052 54.840 0.038 0.000 0.818 140 L CB 2.159 44.297 42.059 0.132 0.000 1.325 140 L HN 0.025 nan 8.230 nan 0.000 0.418 141 K N 2.484 122.879 120.400 -0.009 0.000 2.259 141 K HA 0.708 5.029 4.320 0.001 0.000 0.252 141 K C -1.886 174.678 176.600 -0.060 0.000 0.936 141 K CA -0.702 55.551 56.287 -0.055 0.000 0.810 141 K CB 2.259 34.711 32.500 -0.079 0.000 1.143 141 K HN 0.415 nan 8.250 nan 0.000 0.427 142 L N 2.392 123.552 121.223 -0.104 0.000 2.409 142 L HA 0.473 4.813 4.340 0.001 0.000 0.272 142 L C -1.504 175.290 176.870 -0.126 0.000 0.980 142 L CA 0.081 54.830 54.840 -0.153 0.000 0.826 142 L CB 2.274 44.201 42.059 -0.220 0.000 1.268 142 L HN 0.645 nan 8.230 nan 0.000 0.407 143 T N 5.094 119.588 114.554 -0.100 0.000 2.848 143 T HA 0.465 4.815 4.350 0.001 0.000 0.285 143 T C -0.911 173.765 174.700 -0.039 0.000 0.995 143 T CA -0.411 61.650 62.100 -0.065 0.000 0.970 143 T CB 1.553 70.390 68.868 -0.051 0.000 0.976 143 T HN 0.537 nan 8.240 nan 0.000 0.441 144 L N 4.665 125.879 121.223 -0.014 0.000 2.361 144 L HA 0.298 4.638 4.340 0.001 0.000 0.278 144 L C 0.555 177.427 176.870 0.003 0.000 1.113 144 L CA 0.103 54.953 54.840 0.016 0.000 0.849 144 L CB -0.121 41.967 42.059 0.049 0.000 1.155 144 L HN 0.599 nan 8.230 nan 0.000 0.452 145 I N 2.322 122.893 120.570 0.001 0.000 2.628 145 I HA 0.161 4.332 4.170 0.001 0.000 0.255 145 I C 0.819 176.937 176.117 0.002 0.000 1.119 145 I CA 1.025 62.324 61.300 -0.002 0.000 1.448 145 I CB -0.808 37.190 38.000 -0.003 0.000 1.133 145 I HN 0.797 nan 8.210 nan 0.000 0.438 146 S N -0.311 115.392 115.700 0.004 0.000 2.611 146 S HA 0.595 5.066 4.470 0.001 0.000 0.268 146 S C -0.930 173.675 174.600 0.007 0.000 1.156 146 S CA -0.819 57.384 58.200 0.005 0.000 0.817 146 S CB 3.046 66.246 63.200 -0.000 0.000 1.122 146 S HN 0.175 nan 8.310 nan 0.000 0.466 147 E N -0.151 120.054 120.200 0.009 0.000 2.321 147 E HA 0.453 4.804 4.350 0.001 0.000 0.278 147 E C -2.370 174.228 176.600 -0.005 0.000 0.902 147 E CA -0.365 56.042 56.400 0.012 0.000 0.758 147 E CB 1.859 31.583 29.700 0.041 0.000 1.213 147 E HN 0.620 nan 8.360 nan 0.000 0.426 148 D N 4.758 125.146 120.400 -0.020 0.000 2.454 148 D HA 0.305 4.945 4.640 0.001 0.000 0.247 148 D C -0.929 175.319 176.300 -0.086 0.000 1.129 148 D CA -0.394 53.583 54.000 -0.039 0.000 0.877 148 D CB 0.553 41.338 40.800 -0.025 0.000 1.082 148 D HN 0.388 nan 8.370 nan 0.000 0.537 149 I N 4.263 124.778 120.570 -0.091 0.000 2.337 149 I HA 0.193 4.363 4.170 0.001 0.000 0.291 149 I C 0.863 176.852 176.117 -0.213 0.000 1.046 149 I CA -0.477 60.741 61.300 -0.138 0.000 1.324 149 I CB 0.577 38.532 38.000 -0.075 0.000 1.409 149 I HN 0.037 nan 8.210 nan 0.000 0.494 150 K N 3.358 123.523 120.400 -0.391 0.000 2.393 150 K HA 0.367 4.688 4.320 0.001 0.000 0.241 150 K C 1.191 177.606 176.600 -0.308 0.000 1.055 150 K CA -0.426 55.593 56.287 -0.448 0.000 0.951 150 K CB 1.112 33.042 32.500 -0.950 0.000 1.285 150 K HN 0.571 nan 8.250 nan 0.000 0.500 151 S N -0.244 115.360 115.700 -0.159 0.000 2.368 151 S HA -0.189 4.282 4.470 0.001 0.000 0.225 151 S C 1.594 176.227 174.600 0.055 0.000 1.030 151 S CA 1.566 59.771 58.200 0.009 0.000 0.999 151 S CB -0.482 62.802 63.200 0.140 0.000 0.844 151 S HN 0.674 nan 8.310 nan 0.000 0.459 152 Y N 0.098 120.320 120.300 -0.131 0.000 2.588 152 Y HA 0.602 5.152 4.550 0.001 0.000 0.247 152 Y C -0.062 175.714 175.900 -0.206 0.000 1.157 152 Y CA -1.998 56.015 58.100 -0.146 0.000 1.215 152 Y CB -0.432 37.947 38.460 -0.135 0.000 1.245 152 Y HN 0.423 nan 8.280 nan 0.000 0.534 153 Y N -2.082 117.843 120.300 -0.624 0.000 2.624 153 Y HA 0.807 5.358 4.550 0.001 0.000 0.334 153 Y C -1.449 174.310 175.900 -0.235 0.000 1.155 153 Y CA -1.670 56.139 58.100 -0.483 0.000 1.046 153 Y CB 1.259 39.392 38.460 -0.545 0.000 1.316 153 Y HN -0.111 nan 8.280 nan 0.000 0.457 154 T N 2.550 117.099 114.554 -0.008 0.000 2.886 154 T HA 0.620 4.970 4.350 0.001 0.000 0.292 154 T C -1.433 173.333 174.700 0.110 0.000 1.012 154 T CA -0.723 61.356 62.100 -0.035 0.000 0.982 154 T CB 1.799 70.659 68.868 -0.013 0.000 1.018 154 T HN 0.622 nan 8.240 nan 0.000 0.451 155 V N 3.998 123.934 119.914 0.036 0.000 2.417 155 V HA 0.589 4.710 4.120 0.001 0.000 0.291 155 V C -0.037 175.995 176.094 -0.103 0.000 1.024 155 V CA -0.848 61.405 62.300 -0.079 0.000 0.861 155 V CB 1.530 33.324 31.823 -0.048 0.000 0.985 155 V HN 0.713 nan 8.190 nan 0.000 0.436 156 R N 3.115 123.523 120.500 -0.152 0.000 2.740 156 R HA 0.589 4.930 4.340 0.001 0.000 0.282 156 R C -0.913 175.324 176.300 -0.104 0.000 0.969 156 R CA -0.774 55.282 56.100 -0.073 0.000 0.918 156 R CB 2.539 32.829 30.300 -0.018 0.000 1.175 156 R HN 0.720 nan 8.270 nan 0.000 0.464 157 Q N 3.244 123.010 119.800 -0.056 0.000 2.333 157 Q HA 0.443 4.784 4.340 0.001 0.000 0.265 157 Q C -1.353 174.635 176.000 -0.021 0.000 0.989 157 Q CA -0.482 55.295 55.803 -0.044 0.000 0.842 157 Q CB 1.068 29.788 28.738 -0.029 0.000 1.262 157 Q HN 0.497 nan 8.270 nan 0.000 0.451 158 L N 2.405 123.617 121.223 -0.017 0.000 2.341 158 L HA 0.588 4.928 4.340 0.001 0.000 0.267 158 L C -0.545 176.311 176.870 -0.023 0.000 1.009 158 L CA -0.841 53.982 54.840 -0.028 0.000 0.819 158 L CB 2.166 44.192 42.059 -0.055 0.000 1.323 158 L HN 0.642 nan 8.230 nan 0.000 0.425 159 E N 2.039 122.216 120.200 -0.038 0.000 2.155 159 E HA 0.410 4.760 4.350 0.001 0.000 0.264 159 E C -1.683 174.900 176.600 -0.027 0.000 0.886 159 E CA -0.807 55.588 56.400 -0.009 0.000 0.752 159 E CB 1.855 31.555 29.700 0.000 0.000 1.133 159 E HN 0.358 nan 8.360 nan 0.000 0.414 160 L N 4.384 125.629 121.223 0.037 0.000 2.282 160 L HA 0.425 4.766 4.340 0.001 0.000 0.288 160 L C -0.863 176.106 176.870 0.165 0.000 1.033 160 L CA -0.086 54.796 54.840 0.070 0.000 0.807 160 L CB 1.409 43.586 42.059 0.195 0.000 1.209 160 L HN 0.624 nan 8.230 nan 0.000 0.423 161 E N 3.691 123.900 120.200 0.014 0.000 2.199 161 E HA 0.235 4.586 4.350 0.001 0.000 0.265 161 E C -1.081 175.332 176.600 -0.311 0.000 0.882 161 E CA -0.790 55.563 56.400 -0.078 0.000 0.759 161 E CB 1.147 30.817 29.700 -0.050 0.000 1.148 161 E HN 0.606 nan 8.360 nan 0.000 0.412 162 N N 5.413 123.731 118.700 -0.637 0.000 2.415 162 N HA 0.066 4.807 4.740 0.001 0.000 0.250 162 N C 0.776 176.081 175.510 -0.341 0.000 1.127 162 N CA 0.092 52.684 53.050 -0.763 0.000 0.945 162 N CB 0.528 38.289 38.487 -1.210 0.000 1.196 162 N HN 0.681 nan 8.380 nan 0.000 0.499 163 L N 2.100 123.188 121.223 -0.225 0.000 2.191 163 L HA -0.158 4.182 4.340 0.001 0.000 0.212 163 L C 1.810 178.618 176.870 -0.103 0.000 1.103 163 L CA 1.033 55.797 54.840 -0.128 0.000 0.769 163 L CB -0.414 41.592 42.059 -0.089 0.000 0.908 163 L HN 0.492 nan 8.230 nan 0.000 0.438 164 T N -1.491 112.990 114.554 -0.122 0.000 2.777 164 T HA -0.148 4.203 4.350 0.001 0.000 0.266 164 T C 1.796 176.462 174.700 -0.056 0.000 1.040 164 T CA 1.964 64.018 62.100 -0.077 0.000 1.141 164 T CB -0.242 68.582 68.868 -0.074 0.000 0.868 164 T HN 0.542 nan 8.240 nan 0.000 0.444 165 T N -1.509 113.002 114.554 -0.072 0.000 3.023 165 T HA 0.180 4.531 4.350 0.001 0.000 0.253 165 T C 0.846 175.540 174.700 -0.010 0.000 1.038 165 T CA -0.093 61.995 62.100 -0.020 0.000 0.962 165 T CB 0.094 68.976 68.868 0.023 0.000 1.018 165 T HN 0.304 nan 8.240 nan 0.000 0.521 166 Q N 0.079 119.853 119.800 -0.043 0.000 2.362 166 Q HA -0.188 4.153 4.340 0.001 0.000 0.220 166 Q C -0.038 175.975 176.000 0.021 0.000 0.713 166 Q CA 1.145 56.935 55.803 -0.021 0.000 1.345 166 Q CB -1.716 27.019 28.738 -0.004 0.000 1.570 166 Q HN 0.868 nan 8.270 nan 0.000 0.701 167 E N 1.547 121.782 120.200 0.058 0.000 2.354 167 E HA 0.281 4.632 4.350 0.001 0.000 0.269 167 E C 0.030 176.777 176.600 0.245 0.000 1.036 167 E CA 0.619 57.129 56.400 0.183 0.000 0.876 167 E CB 0.784 30.683 29.700 0.331 0.000 1.009 167 E HN 0.222 nan 8.360 nan 0.000 0.416 168 T N 1.892 116.596 114.554 0.251 0.000 2.908 168 T HA 0.690 5.041 4.350 0.001 0.000 0.290 168 T C -0.321 174.532 174.700 0.255 0.000 1.034 168 T CA -0.990 61.259 62.100 0.248 0.000 1.010 168 T CB 1.587 70.526 68.868 0.119 0.000 1.068 168 T HN 0.492 nan 8.240 nan 0.000 0.481 169 R N 0.376 121.024 120.500 0.247 0.000 2.698 169 R HA 0.440 4.780 4.340 0.001 0.000 0.275 169 R C -1.178 175.174 176.300 0.087 0.000 1.001 169 R CA -0.864 55.307 56.100 0.119 0.000 0.896 169 R CB 2.446 32.756 30.300 0.017 0.000 1.218 169 R HN 0.864 nan 8.270 nan 0.000 0.462 170 E N 3.472 123.696 120.200 0.040 0.000 2.200 170 E HA 0.240 4.591 4.350 0.001 0.000 0.283 170 E C -0.655 175.958 176.600 0.021 0.000 1.015 170 E CA -0.489 55.927 56.400 0.027 0.000 0.819 170 E CB 0.759 30.468 29.700 0.015 0.000 1.081 170 E HN 0.281 nan 8.360 nan 0.000 0.397 171 I N 5.765 126.362 120.570 0.045 0.000 2.404 171 I HA 0.280 4.451 4.170 0.001 0.000 0.293 171 I C -0.153 175.998 176.117 0.057 0.000 0.992 171 I CA -0.799 60.553 61.300 0.088 0.000 1.149 171 I CB 1.245 39.371 38.000 0.210 0.000 1.315 171 I HN 0.605 nan 8.210 nan 0.000 0.446 172 L N 5.622 126.868 121.223 0.038 0.000 2.289 172 L HA 0.400 4.741 4.340 0.001 0.000 0.285 172 L C 0.100 176.889 176.870 -0.137 0.000 1.049 172 L CA -0.452 54.317 54.840 -0.118 0.000 0.804 172 L CB 1.107 43.093 42.059 -0.121 0.000 1.195 172 L HN 0.526 nan 8.230 nan 0.000 0.428 173 H N 3.906 122.723 119.070 -0.421 0.000 2.511 173 H HA 0.367 4.924 4.556 0.002 0.000 0.328 173 H C -1.513 173.501 175.328 -0.524 0.000 1.044 173 H CA -0.646 55.217 56.048 -0.307 0.000 1.212 173 H CB 1.104 30.706 29.762 -0.266 0.000 1.428 173 H HN 0.369 nan 8.280 nan 0.000 0.483 174 F N 4.427 124.259 119.950 -0.196 0.000 2.347 174 F HA 0.180 4.708 4.527 0.001 0.000 0.366 174 F C 0.349 176.168 175.800 0.032 0.000 1.107 174 F CA -0.572 57.395 58.000 -0.056 0.000 1.058 174 F CB 0.728 39.602 39.000 -0.209 0.000 1.236 174 F HN 0.543 nan 8.300 nan 0.000 0.456 175 H N 3.784 122.898 119.070 0.072 0.000 2.638 175 H HA 0.212 4.769 4.556 0.001 0.000 0.303 175 H C -1.306 174.085 175.328 0.105 0.000 1.034 175 H CA -0.910 55.114 56.048 -0.040 0.000 1.225 175 H CB 0.664 30.309 29.762 -0.195 0.000 1.394 175 H HN 0.622 nan 8.280 nan 0.000 0.477 176 Y N 4.896 125.200 120.300 0.007 0.000 2.486 176 Y HA 0.011 4.561 4.550 0.001 0.000 0.348 176 Y C 1.186 177.043 175.900 -0.072 0.000 1.000 176 Y CA 0.077 58.002 58.100 -0.291 0.000 1.253 176 Y CB 0.924 39.021 38.460 -0.605 0.000 1.140 176 Y HN 0.711 nan 8.280 nan 0.000 0.526 177 T N -1.551 112.972 114.554 -0.052 0.000 3.086 177 T HA 0.014 4.364 4.350 0.001 0.000 0.250 177 T C 0.810 175.601 174.700 0.150 0.000 1.074 177 T CA 0.628 62.701 62.100 -0.046 0.000 0.988 177 T CB -0.277 68.447 68.868 -0.241 0.000 0.988 177 T HN 0.619 nan 8.240 nan 0.000 0.530 178 T N -2.254 112.493 114.554 0.323 0.000 3.331 178 T HA 0.281 4.631 4.350 0.001 0.000 0.282 178 T C -0.771 174.179 174.700 0.416 0.000 1.010 178 T CA -0.793 61.495 62.100 0.312 0.000 0.928 178 T CB -0.385 68.624 68.868 0.234 0.000 1.154 178 T HN 0.366 nan 8.240 nan 0.000 0.516 179 W N 4.778 126.188 121.300 0.183 0.000 2.299 179 W HA 0.475 5.136 4.660 0.002 0.000 0.319 179 W C -2.910 173.582 176.519 -0.045 0.000 1.008 179 W CA -3.489 53.834 57.345 -0.038 0.000 1.384 179 W CB 1.448 30.718 29.460 -0.317 0.000 1.220 179 W HN 0.069 nan 8.180 nan 0.000 0.402 180 P HA 0.017 nan 4.420 nan 0.000 0.271 180 P C 0.036 177.377 177.300 0.069 0.000 1.218 180 P CA 0.101 63.291 63.100 0.150 0.000 0.780 180 P CB 1.251 33.030 31.700 0.133 0.000 0.901 181 D N 2.081 122.491 120.400 0.018 0.000 2.414 181 D HA -0.079 4.562 4.640 0.001 0.000 0.242 181 D C 0.212 176.563 176.300 0.086 0.000 1.129 181 D CA -0.311 53.639 54.000 -0.083 0.000 0.885 181 D CB -0.168 40.605 40.800 -0.046 0.000 1.198 181 D HN 0.378 nan 8.370 nan 0.000 0.437 182 F N -0.451 119.452 119.950 -0.078 0.000 3.034 182 F HA -0.139 4.388 4.527 0.001 0.000 0.286 182 F C 1.031 176.817 175.800 -0.024 0.000 0.804 182 F CA 1.131 59.098 58.000 -0.055 0.000 1.161 182 F CB -1.482 37.489 39.000 -0.048 0.000 1.317 182 F HN 0.701 nan 8.300 nan 0.000 0.453 183 G N -0.779 108.080 108.800 0.097 0.000 3.042 183 G HA2 0.788 4.749 3.960 0.001 0.000 0.278 183 G HA3 0.788 4.749 3.960 0.001 0.000 0.278 183 G C -0.792 174.197 174.900 0.149 0.000 1.371 183 G CA -0.164 44.998 45.100 0.103 0.000 1.009 183 G HN 0.679 nan 8.290 nan 0.000 0.523 184 V N -2.990 116.868 119.914 -0.093 0.000 3.046 184 V HA 0.808 4.929 4.120 0.001 0.000 0.316 184 V C -2.764 172.740 176.094 -0.983 0.000 1.104 184 V CA -2.541 59.419 62.300 -0.568 0.000 1.006 184 V CB 1.681 33.132 31.823 -0.620 0.000 1.058 184 V HN 0.541 nan 8.190 nan 0.000 0.440 185 P HA 0.168 nan 4.420 nan 0.000 0.271 185 P C 0.841 177.786 177.300 -0.590 0.000 1.233 185 P CA -0.094 62.280 63.100 -1.210 0.000 0.789 185 P CB 0.446 31.383 31.700 -1.272 0.000 0.951 186 E N 0.274 120.304 120.200 -0.284 0.000 2.171 186 E HA -0.126 4.224 4.350 0.001 0.000 0.197 186 E C 0.204 176.751 176.600 -0.089 0.000 0.997 186 E CA 1.375 57.682 56.400 -0.155 0.000 0.810 186 E CB -0.438 29.190 29.700 -0.120 0.000 0.738 186 E HN 0.479 nan 8.360 nan 0.000 0.467 187 S N -1.440 114.235 115.700 -0.042 0.000 2.578 187 S HA 0.330 4.801 4.470 0.001 0.000 0.272 187 S C -2.733 171.965 174.600 0.163 0.000 1.145 187 S CA -1.173 57.063 58.200 0.061 0.000 0.835 187 S CB 2.085 65.276 63.200 -0.015 0.000 1.104 187 S HN -0.292 nan 8.310 nan 0.000 0.458 188 P HA 0.006 nan 4.420 nan 0.000 0.216 188 P C 1.671 178.839 177.300 -0.220 0.000 1.150 188 P CA 2.129 65.108 63.100 -0.202 0.000 0.837 188 P CB -0.172 31.287 31.700 -0.401 0.000 0.786 189 A N -0.523 122.162 122.820 -0.224 0.000 1.865 189 A HA -0.219 4.102 4.320 0.001 0.000 0.217 189 A C 2.354 179.853 177.584 -0.142 0.000 1.191 189 A CA 2.437 54.304 52.037 -0.284 0.000 0.623 189 A CB -1.592 17.397 19.000 -0.018 0.000 0.826 189 A HN 0.136 nan 8.150 nan 0.000 0.444 190 S N -1.123 114.540 115.700 -0.062 0.000 2.359 190 S HA -0.159 4.312 4.470 0.001 0.000 0.224 190 S C 1.699 176.449 174.600 0.250 0.000 1.035 190 S CA 1.577 59.747 58.200 -0.050 0.000 1.018 190 S CB -0.559 62.427 63.200 -0.356 0.000 0.876 190 S HN 0.624 nan 8.310 nan 0.000 0.448 191 F N 2.227 122.237 119.950 0.100 0.000 2.102 191 F HA -0.040 4.488 4.527 0.001 0.000 0.298 191 F C 1.840 177.705 175.800 0.109 0.000 1.105 191 F CA 1.247 59.355 58.000 0.179 0.000 1.239 191 F CB -0.398 38.658 39.000 0.093 0.000 0.991 191 F HN 0.071 nan 8.300 nan 0.000 0.474 192 L N 0.281 121.381 121.223 -0.204 0.000 2.083 192 L HA -0.234 4.107 4.340 0.001 0.000 0.209 192 L C 2.241 178.891 176.870 -0.365 0.000 1.083 192 L CA 1.615 56.112 54.840 -0.573 0.000 0.752 192 L CB -0.949 40.229 42.059 -1.468 0.000 0.899 192 L HN 0.260 nan 8.230 nan 0.000 0.433 193 N N 0.349 118.963 118.700 -0.143 0.000 2.120 193 N HA -0.275 4.466 4.740 0.001 0.000 0.188 193 N C 1.769 177.300 175.510 0.035 0.000 1.024 193 N CA 1.479 54.588 53.050 0.098 0.000 0.852 193 N CB -0.235 38.399 38.487 0.246 0.000 1.003 193 N HN 0.257 nan 8.380 nan 0.000 0.424 194 F N 0.391 120.239 119.950 -0.169 0.000 2.113 194 F HA -0.039 4.488 4.527 0.001 0.000 0.297 194 F C 2.006 177.669 175.800 -0.228 0.000 1.103 194 F CA 0.894 58.678 58.000 -0.359 0.000 1.248 194 F CB -0.621 38.274 39.000 -0.176 0.000 0.999 194 F HN 0.158 nan 8.300 nan 0.000 0.475 195 L N -0.292 120.831 121.223 -0.166 0.000 2.042 195 L HA -0.196 4.144 4.340 0.001 0.000 0.210 195 L C 1.995 178.753 176.870 -0.186 0.000 1.076 195 L CA 1.905 56.605 54.840 -0.233 0.000 0.749 195 L CB -1.297 40.532 42.059 -0.384 0.000 0.893 195 L HN 0.119 nan 8.230 nan 0.000 0.432 196 F N 0.013 119.774 119.950 -0.315 0.000 2.293 196 F HA -0.107 4.420 4.527 0.001 0.000 0.300 196 F C 2.463 178.105 175.800 -0.262 0.000 1.086 196 F CA 1.349 59.199 58.000 -0.250 0.000 1.375 196 F CB -0.691 38.215 39.000 -0.156 0.000 1.045 196 F HN 0.136 nan 8.300 nan 0.000 0.516 197 K N 0.402 120.696 120.400 -0.176 0.000 2.097 197 K HA -0.067 4.254 4.320 0.001 0.000 0.205 197 K C 1.964 178.286 176.600 -0.462 0.000 1.050 197 K CA 1.049 57.202 56.287 -0.224 0.000 0.938 197 K CB -0.508 31.843 32.500 -0.248 0.000 0.718 197 K HN 0.075 nan 8.250 nan 0.000 0.442 198 V N 0.949 120.373 119.914 -0.816 0.000 2.358 198 V HA -0.216 3.904 4.120 0.001 0.000 0.246 198 V C 2.305 178.044 176.094 -0.590 0.000 1.047 198 V CA 1.946 63.545 62.300 -1.169 0.000 1.035 198 V CB -0.450 30.822 31.823 -0.918 0.000 0.658 198 V HN 0.299 nan 8.190 nan 0.000 0.452 199 R N 0.011 120.256 120.500 -0.424 0.000 2.083 199 R HA -0.178 4.163 4.340 0.001 0.000 0.237 199 R C 2.297 178.456 176.300 -0.235 0.000 1.137 199 R CA 1.810 57.709 56.100 -0.334 0.000 0.951 199 R CB -0.346 29.666 30.300 -0.480 0.000 0.851 199 R HN 0.618 nan 8.270 nan 0.000 0.434 200 E N 0.352 120.429 120.200 -0.205 0.000 2.204 200 E HA -0.146 4.205 4.350 0.001 0.000 0.195 200 E C 1.944 178.522 176.600 -0.037 0.000 0.990 200 E CA 1.374 57.718 56.400 -0.093 0.000 0.821 200 E CB -0.023 29.653 29.700 -0.040 0.000 0.750 200 E HN 0.348 nan 8.360 nan 0.000 0.477 201 S N -0.427 115.247 115.700 -0.044 0.000 2.474 201 S HA -0.016 4.455 4.470 0.001 0.000 0.235 201 S C 1.770 176.401 174.600 0.052 0.000 0.997 201 S CA 0.813 59.053 58.200 0.066 0.000 0.949 201 S CB 0.003 63.343 63.200 0.233 0.000 0.766 201 S HN 0.396 nan 8.310 nan 0.000 0.517 202 G N 0.234 109.037 108.800 0.005 0.000 2.176 202 G HA2 -0.296 3.665 3.960 0.001 0.000 0.253 202 G HA3 -0.296 3.665 3.960 0.001 0.000 0.253 202 G C 0.953 175.907 174.900 0.090 0.000 0.979 202 G CA 0.497 45.631 45.100 0.056 0.000 0.641 202 G HN 0.607 nan 8.290 nan 0.000 0.530 203 S N -0.202 115.503 115.700 0.009 0.000 2.419 203 S HA 0.061 4.532 4.470 0.001 0.000 0.233 203 S C 2.026 176.633 174.600 0.012 0.000 1.016 203 S CA 1.264 59.459 58.200 -0.009 0.000 0.974 203 S CB -0.122 63.094 63.200 0.026 0.000 0.786 203 S HN 0.521 nan 8.310 nan 0.000 0.492 204 L N 1.105 122.317 121.223 -0.018 0.000 2.592 204 L HA 0.202 4.542 4.340 0.001 0.000 0.227 204 L C 1.075 177.922 176.870 -0.039 0.000 1.127 204 L CA -0.246 54.568 54.840 -0.042 0.000 0.884 204 L CB -0.151 41.861 42.059 -0.077 0.000 1.065 204 L HN 0.135 nan 8.230 nan 0.000 0.457 205 S N 1.260 116.979 115.700 0.031 0.000 2.568 205 S HA 0.102 4.572 4.470 0.001 0.000 0.282 205 S C -0.993 173.581 174.600 -0.044 0.000 1.338 205 S CA -1.087 57.110 58.200 -0.005 0.000 1.045 205 S CB 0.752 63.961 63.200 0.015 0.000 0.873 205 S HN 0.059 nan 8.310 nan 0.000 0.516 206 P HA -0.096 nan 4.420 nan 0.000 0.226 206 P C 0.838 178.064 177.300 -0.123 0.000 1.153 206 P CA 0.829 63.870 63.100 -0.097 0.000 0.777 206 P CB -0.133 31.513 31.700 -0.090 0.000 0.794 207 E N -1.199 118.881 120.200 -0.199 0.000 2.418 207 E HA -0.103 4.248 4.350 0.001 0.000 0.197 207 E C 0.354 176.739 176.600 -0.359 0.000 1.026 207 E CA 0.408 56.635 56.400 -0.288 0.000 0.862 207 E CB -0.374 29.105 29.700 -0.368 0.000 0.799 207 E HN 0.357 nan 8.360 nan 0.000 0.518 208 H N 0.140 119.171 119.070 -0.064 0.000 2.676 208 H HA 0.452 5.009 4.556 0.001 0.000 0.352 208 H C 0.474 175.753 175.328 -0.081 0.000 1.193 208 H CA -0.285 55.722 56.048 -0.069 0.000 1.243 208 H CB 1.350 31.078 29.762 -0.056 0.000 1.751 208 H HN 0.134 nan 8.280 nan 0.000 0.567 209 G N 0.756 109.591 108.800 0.058 0.000 2.651 209 G HA2 0.173 4.133 3.960 0.001 0.000 0.260 209 G HA3 0.173 4.133 3.960 0.001 0.000 0.260 209 G C -2.265 172.620 174.900 -0.026 0.000 1.216 209 G CA -0.928 44.160 45.100 -0.020 0.000 0.913 209 G HN 0.367 nan 8.290 nan 0.000 0.535 210 P HA 0.091 nan 4.420 nan 0.000 0.271 210 P C 0.269 177.547 177.300 -0.036 0.000 1.216 210 P CA -0.179 62.878 63.100 -0.073 0.000 0.776 210 P CB 1.269 32.917 31.700 -0.087 0.000 0.881 211 V N 4.583 124.494 119.914 -0.006 0.000 2.763 211 V HA -0.022 4.099 4.120 0.001 0.000 0.306 211 V C 0.015 176.148 176.094 0.064 0.000 1.059 211 V CA 0.121 62.451 62.300 0.049 0.000 1.138 211 V CB 0.805 32.694 31.823 0.109 0.000 0.940 211 V HN 0.230 nan 8.190 nan 0.000 0.489 212 V N 7.474 127.408 119.914 0.034 0.000 2.383 212 V HA 0.350 4.471 4.120 0.001 0.000 0.275 212 V C -0.016 176.122 176.094 0.074 0.000 1.036 212 V CA -0.272 62.033 62.300 0.009 0.000 0.889 212 V CB 1.403 33.151 31.823 -0.124 0.000 0.985 212 V HN 0.677 nan 8.190 nan 0.000 0.459 213 V N 5.865 125.821 119.914 0.069 0.000 2.459 213 V HA 0.651 4.771 4.120 0.001 0.000 0.295 213 V C -0.408 175.713 176.094 0.046 0.000 1.029 213 V CA -0.547 61.749 62.300 -0.007 0.000 0.874 213 V CB 1.571 33.375 31.823 -0.031 0.000 0.985 213 V HN 1.167 nan 8.190 nan 0.000 0.438 214 H N 1.811 120.832 119.070 -0.081 0.000 3.016 214 H HA 0.879 5.436 4.556 0.002 0.000 0.362 214 H C -0.438 174.818 175.328 -0.120 0.000 1.233 214 H CA -0.082 55.918 56.048 -0.080 0.000 1.124 214 H CB 1.878 31.614 29.762 -0.044 0.000 1.850 214 H HN 0.598 nan 8.280 nan 0.000 0.549 215 S N 0.727 116.420 115.700 -0.011 0.000 3.923 215 S HA 0.322 4.792 4.470 0.001 0.000 0.280 215 S C 0.986 175.659 174.600 0.122 0.000 1.070 215 S CA -0.114 58.023 58.200 -0.103 0.000 1.300 215 S CB 0.693 63.739 63.200 -0.257 0.000 1.322 215 S HN 0.622 nan 8.310 nan 0.000 0.762 216 S N 0.330 116.065 115.700 0.059 0.000 2.356 216 S HA 0.200 4.671 4.470 0.001 0.000 0.219 216 S C 1.782 176.530 174.600 0.247 0.000 1.036 216 S CA 1.038 59.340 58.200 0.170 0.000 0.965 216 S CB -0.941 62.383 63.200 0.207 0.000 0.864 216 S HN 0.867 nan 8.310 nan 0.000 0.471 217 A N -0.432 122.501 122.820 0.188 0.000 2.095 217 A HA 0.513 4.834 4.320 0.001 0.000 0.212 217 A C 1.601 179.227 177.584 0.070 0.000 1.162 217 A CA 0.939 53.099 52.037 0.205 0.000 0.753 217 A CB -0.766 18.229 19.000 -0.009 0.000 0.840 217 A HN 1.388 nan 8.150 nan 0.000 0.468 218 G N -0.315 108.487 108.800 0.003 0.000 2.149 218 G HA2 -0.257 3.704 3.960 0.001 0.000 0.235 218 G HA3 -0.257 3.704 3.960 0.001 0.000 0.235 218 G C 0.612 175.478 174.900 -0.055 0.000 1.018 218 G CA 0.796 45.886 45.100 -0.017 0.000 0.728 218 G HN 1.351 nan 8.290 nan 0.000 0.508 219 I N -5.003 115.506 120.570 -0.101 0.000 4.738 219 I HA 0.449 4.619 4.170 0.001 0.000 0.315 219 I C 1.863 177.899 176.117 -0.136 0.000 1.214 219 I CA 0.843 62.087 61.300 -0.095 0.000 1.337 219 I CB -0.365 37.594 38.000 -0.068 0.000 1.433 219 I HN 0.072 nan 8.210 nan 0.000 0.472 220 G N 1.850 110.503 108.800 -0.245 0.000 2.607 220 G HA2 -0.023 3.938 3.960 0.001 0.000 0.215 220 G HA3 -0.023 3.938 3.960 0.001 0.000 0.215 220 G C 1.601 176.301 174.900 -0.333 0.000 1.275 220 G CA 0.608 45.522 45.100 -0.310 0.000 0.842 220 G HN 0.201 nan 8.290 nan 0.000 0.555 221 R N 0.376 120.535 120.500 -0.568 0.000 2.096 221 R HA -0.016 4.325 4.340 0.001 0.000 0.235 221 R C 3.035 179.018 176.300 -0.528 0.000 1.127 221 R CA 1.416 56.943 56.100 -0.956 0.000 0.968 221 R CB -0.336 29.016 30.300 -1.579 0.000 0.861 221 R HN 0.301 nan 8.270 nan 0.000 0.440 222 S N -0.046 115.451 115.700 -0.339 0.000 2.356 222 S HA -0.120 4.351 4.470 0.001 0.000 0.223 222 S C 2.051 176.633 174.600 -0.029 0.000 1.032 222 S CA 1.389 59.499 58.200 -0.149 0.000 1.005 222 S CB -0.492 62.632 63.200 -0.126 0.000 0.867 222 S HN 0.632 nan 8.310 nan 0.000 0.449 223 G N 1.205 109.971 108.800 -0.056 0.000 2.418 223 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 223 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 223 G C 1.452 176.378 174.900 0.044 0.000 1.158 223 G CA 1.498 46.594 45.100 -0.006 0.000 0.771 223 G HN 0.495 nan 8.290 nan 0.000 0.545 224 T N 0.720 115.319 114.554 0.075 0.000 2.708 224 T HA -0.122 4.229 4.350 0.001 0.000 0.266 224 T C 1.919 176.770 174.700 0.253 0.000 1.037 224 T CA 1.142 63.336 62.100 0.158 0.000 1.146 224 T CB -0.306 68.732 68.868 0.283 0.000 0.865 224 T HN 0.255 nan 8.240 nan 0.000 0.435 225 F N 1.524 121.637 119.950 0.272 0.000 2.069 225 F HA -0.198 4.330 4.527 0.002 0.000 0.298 225 F C 2.481 178.382 175.800 0.169 0.000 1.113 225 F CA 1.072 59.343 58.000 0.452 0.000 1.214 225 F CB -0.730 38.465 39.000 0.324 0.000 0.978 225 F HN 0.162 nan 8.300 nan 0.000 0.474 226 C N 0.175 119.503 119.300 0.048 0.000 2.429 226 C HA -0.131 4.330 4.460 0.001 0.000 0.277 226 C C 2.638 177.497 174.990 -0.219 0.000 1.262 226 C CA 0.802 59.586 59.018 -0.392 0.000 1.733 226 C CB -1.515 25.829 27.740 -0.660 0.000 2.010 226 C HN 0.657 nan 8.230 nan 0.000 0.483 227 L N 2.061 123.240 121.223 -0.073 0.000 2.012 227 L HA -0.072 4.269 4.340 0.001 0.000 0.210 227 L C 2.603 179.455 176.870 -0.030 0.000 1.073 227 L CA 2.432 57.258 54.840 -0.023 0.000 0.748 227 L CB -0.999 41.066 42.059 0.011 0.000 0.891 227 L HN 0.271 nan 8.230 nan 0.000 0.431 228 A N -0.871 121.934 122.820 -0.025 0.000 1.877 228 A HA -0.284 4.037 4.320 0.001 0.000 0.216 228 A C 2.094 179.668 177.584 -0.016 0.000 1.186 228 A CA 1.935 53.966 52.037 -0.010 0.000 0.620 228 A CB -1.077 17.980 19.000 0.095 0.000 0.822 228 A HN 0.595 nan 8.150 nan 0.000 0.443 229 D N -1.152 119.193 120.400 -0.092 0.000 2.084 229 D HA -0.119 4.522 4.640 0.001 0.000 0.194 229 D C 1.978 178.289 176.300 0.018 0.000 0.990 229 D CA 2.062 56.003 54.000 -0.098 0.000 0.826 229 D CB -0.231 40.452 40.800 -0.195 0.000 0.971 229 D HN 0.333 nan 8.370 nan 0.000 0.453 230 T N -0.861 113.740 114.554 0.078 0.000 2.684 230 T HA -0.182 4.169 4.350 0.001 0.000 0.267 230 T C 2.207 176.938 174.700 0.050 0.000 1.036 230 T CA 1.331 63.497 62.100 0.110 0.000 1.148 230 T CB -0.680 68.279 68.868 0.153 0.000 0.863 230 T HN 0.306 nan 8.240 nan 0.000 0.436 231 C N 0.883 120.197 119.300 0.023 0.000 2.413 231 C HA 0.030 4.490 4.460 0.001 0.000 0.276 231 C C 2.706 177.707 174.990 0.018 0.000 1.248 231 C CA 0.409 59.430 59.018 0.006 0.000 1.742 231 C CB -1.401 26.320 27.740 -0.033 0.000 2.017 231 C HN 0.518 nan 8.230 nan 0.000 0.481 232 L N 0.028 121.268 121.223 0.027 0.000 2.027 232 L HA -0.142 4.199 4.340 0.001 0.000 0.206 232 L C 2.561 179.461 176.870 0.050 0.000 1.074 232 L CA 1.026 55.901 54.840 0.059 0.000 0.745 232 L CB -0.723 41.388 42.059 0.087 0.000 0.898 232 L HN 0.313 nan 8.230 nan 0.000 0.433 233 L N -0.116 121.122 121.223 0.025 0.000 2.012 233 L HA -0.217 4.124 4.340 0.001 0.000 0.210 233 L C 2.334 179.216 176.870 0.020 0.000 1.073 233 L CA 1.705 56.553 54.840 0.012 0.000 0.748 233 L CB -0.474 41.583 42.059 -0.002 0.000 0.891 233 L HN 0.091 nan 8.230 nan 0.000 0.431 234 L N -0.724 120.514 121.223 0.026 0.000 1.989 234 L HA -0.282 4.059 4.340 0.001 0.000 0.211 234 L C 2.732 179.618 176.870 0.027 0.000 1.071 234 L CA 2.270 57.125 54.840 0.025 0.000 0.749 234 L CB -0.601 41.475 42.059 0.028 0.000 0.890 234 L HN 0.508 nan 8.230 nan 0.000 0.431 235 M N -2.102 117.518 119.600 0.033 0.000 2.374 235 M HA -0.134 4.346 4.480 0.001 0.000 0.264 235 M C 1.554 177.879 176.300 0.041 0.000 1.067 235 M CA 1.740 57.062 55.300 0.036 0.000 1.103 235 M CB -0.525 32.100 32.600 0.041 0.000 1.402 235 M HN 0.052 nan 8.290 nan 0.000 0.444 236 D N 1.461 121.889 120.400 0.047 0.000 2.103 236 D HA -0.080 4.561 4.640 0.001 0.000 0.199 236 D C 1.806 178.122 176.300 0.028 0.000 0.978 236 D CA 1.363 55.393 54.000 0.049 0.000 0.829 236 D CB 0.020 40.855 40.800 0.058 0.000 0.981 236 D HN 0.432 nan 8.370 nan 0.000 0.464 237 K N -0.182 120.229 120.400 0.019 0.000 2.063 237 K HA -0.075 4.246 4.320 0.001 0.000 0.208 237 K C 2.092 178.698 176.600 0.010 0.000 1.048 237 K CA 1.029 57.322 56.287 0.010 0.000 0.928 237 K CB 0.024 32.528 32.500 0.006 0.000 0.713 237 K HN 0.105 nan 8.250 nan 0.000 0.442 238 R N 0.321 120.829 120.500 0.014 0.000 2.334 238 R HA 0.098 4.438 4.340 0.001 0.000 0.216 238 R C -0.204 176.104 176.300 0.013 0.000 0.905 238 R CA -0.108 56.000 56.100 0.013 0.000 1.064 238 R CB 0.469 30.778 30.300 0.015 0.000 1.046 238 R HN -0.042 nan 8.270 nan 0.000 0.508 239 K N 1.935 122.345 120.400 0.017 0.000 3.156 239 K HA -0.189 4.132 4.320 0.001 0.000 0.266 239 K C -0.816 175.794 176.600 0.017 0.000 0.966 239 K CA 0.941 57.238 56.287 0.016 0.000 0.719 239 K CB -1.314 31.190 32.500 0.006 0.000 1.333 239 K HN 0.278 nan 8.250 nan 0.000 0.468 240 D N -0.911 119.503 120.400 0.022 0.000 2.330 240 D HA 0.286 4.926 4.640 0.001 0.000 0.249 240 D C -1.986 174.330 176.300 0.026 0.000 1.306 240 D CA -2.003 52.010 54.000 0.021 0.000 0.956 240 D CB 1.383 42.194 40.800 0.019 0.000 1.261 240 D HN -0.178 nan 8.370 nan 0.000 0.544 241 P HA -0.142 nan 4.420 nan 0.000 0.216 241 P C 1.237 178.555 177.300 0.030 0.000 1.150 241 P CA 1.151 64.271 63.100 0.032 0.000 0.843 241 P CB 0.232 31.953 31.700 0.035 0.000 0.787 242 S N -1.229 114.489 115.700 0.030 0.000 2.555 242 S HA -0.063 4.407 4.470 0.001 0.000 0.230 242 S C 1.758 176.376 174.600 0.031 0.000 0.978 242 S CA 0.953 59.173 58.200 0.033 0.000 0.934 242 S CB -1.293 61.926 63.200 0.032 0.000 0.766 242 S HN 0.230 nan 8.310 nan 0.000 0.533 243 S N 0.337 116.053 115.700 0.027 0.000 2.603 243 S HA 0.218 4.689 4.470 0.001 0.000 0.220 243 S C 0.387 175.003 174.600 0.026 0.000 0.967 243 S CA -0.385 57.831 58.200 0.026 0.000 0.920 243 S CB -0.360 62.854 63.200 0.023 0.000 0.773 243 S HN 0.285 nan 8.310 nan 0.000 0.529 244 V N 2.958 122.886 119.914 0.023 0.000 2.383 244 V HA 0.382 4.502 4.120 0.001 0.000 0.275 244 V C -0.458 175.644 176.094 0.013 0.000 1.036 244 V CA -0.707 61.603 62.300 0.016 0.000 0.889 244 V CB 1.300 33.125 31.823 0.004 0.000 0.985 244 V HN 0.301 nan 8.190 nan 0.000 0.459 245 D N 4.344 124.755 120.400 0.019 0.000 2.473 245 D HA 0.216 4.857 4.640 0.001 0.000 0.226 245 D C 0.906 177.211 176.300 0.008 0.000 1.089 245 D CA -0.319 53.698 54.000 0.029 0.000 0.883 245 D CB 1.248 42.075 40.800 0.045 0.000 1.029 245 D HN 0.521 nan 8.370 nan 0.000 0.517 246 I N 3.591 124.128 120.570 -0.055 0.000 2.264 246 I HA -0.267 3.903 4.170 0.001 0.000 0.248 246 I C 1.723 177.836 176.117 -0.007 0.000 1.111 246 I CA 1.187 62.418 61.300 -0.115 0.000 1.382 246 I CB 0.312 38.066 38.000 -0.410 0.000 1.060 246 I HN 0.243 nan 8.210 nan 0.000 0.418 247 K N 0.539 120.983 120.400 0.073 0.000 2.057 247 K HA -0.234 4.086 4.320 0.001 0.000 0.207 247 K C 2.207 178.869 176.600 0.104 0.000 1.049 247 K CA 1.463 57.832 56.287 0.137 0.000 0.931 247 K CB -0.193 32.410 32.500 0.171 0.000 0.714 247 K HN 0.293 nan 8.250 nan 0.000 0.440 248 K N 1.125 121.575 120.400 0.083 0.000 2.097 248 K HA -0.110 4.211 4.320 0.001 0.000 0.205 248 K C 1.927 178.579 176.600 0.086 0.000 1.050 248 K CA 1.001 57.335 56.287 0.078 0.000 0.938 248 K CB 0.111 32.650 32.500 0.065 0.000 0.718 248 K HN -0.071 nan 8.250 nan 0.000 0.442 249 V N 1.731 121.690 119.914 0.075 0.000 2.343 249 V HA -0.243 3.878 4.120 0.001 0.000 0.247 249 V C 2.295 178.455 176.094 0.110 0.000 1.051 249 V CA 1.402 63.753 62.300 0.086 0.000 1.036 249 V CB -0.433 31.424 31.823 0.056 0.000 0.654 249 V HN 0.352 nan 8.190 nan 0.000 0.451 250 L N -0.297 120.988 121.223 0.103 0.000 2.046 250 L HA -0.137 4.204 4.340 0.001 0.000 0.208 250 L C 2.173 179.130 176.870 0.144 0.000 1.077 250 L CA 1.860 56.776 54.840 0.126 0.000 0.747 250 L CB -0.593 41.550 42.059 0.140 0.000 0.896 250 L HN 0.202 nan 8.230 nan 0.000 0.432 251 L N -0.693 120.608 121.223 0.129 0.000 2.083 251 L HA -0.192 4.149 4.340 0.001 0.000 0.209 251 L C 2.560 179.518 176.870 0.147 0.000 1.083 251 L CA 1.342 56.255 54.840 0.121 0.000 0.752 251 L CB -0.498 41.615 42.059 0.090 0.000 0.899 251 L HN 0.343 nan 8.230 nan 0.000 0.433 252 E N 0.502 120.799 120.200 0.163 0.000 2.077 252 E HA -0.232 4.119 4.350 0.001 0.000 0.193 252 E C 2.225 179.032 176.600 0.344 0.000 0.989 252 E CA 1.599 58.129 56.400 0.217 0.000 0.800 252 E CB -0.130 29.695 29.700 0.209 0.000 0.746 252 E HN 0.320 nan 8.360 nan 0.000 0.452 253 M N -0.309 119.482 119.600 0.318 0.000 2.159 253 M HA -0.088 4.393 4.480 0.001 0.000 0.263 253 M C 2.217 178.762 176.300 0.408 0.000 1.063 253 M CA 1.368 56.903 55.300 0.391 0.000 1.110 253 M CB -0.214 32.523 32.600 0.229 0.000 1.374 253 M HN 0.013 nan 8.290 nan 0.000 0.411 254 R N 0.368 121.042 120.500 0.290 0.000 2.328 254 R HA -0.081 4.260 4.340 0.001 0.000 0.207 254 R C 1.745 178.279 176.300 0.390 0.000 1.056 254 R CA 0.723 56.998 56.100 0.292 0.000 1.016 254 R CB -0.136 30.288 30.300 0.207 0.000 0.872 254 R HN 0.422 nan 8.270 nan 0.000 0.471 255 K N -0.593 119.979 120.400 0.285 0.000 2.288 255 K HA -0.052 4.269 4.320 0.001 0.000 0.201 255 K C 1.022 177.740 176.600 0.196 0.000 1.048 255 K CA 1.000 57.400 56.287 0.188 0.000 0.956 255 K CB 0.167 32.549 32.500 -0.197 0.000 0.746 255 K HN 0.134 nan 8.250 nan 0.000 0.461 256 F N 0.056 120.294 119.950 0.481 0.000 2.582 256 F HA 0.200 4.728 4.527 0.001 0.000 0.290 256 F C 0.827 176.759 175.800 0.221 0.000 1.115 256 F CA -0.168 58.042 58.000 0.349 0.000 1.445 256 F CB 0.523 39.638 39.000 0.193 0.000 1.126 256 F HN -0.212 nan 8.300 nan 0.000 0.574 257 R N 0.885 121.554 120.500 0.282 0.000 2.566 257 R HA 0.396 4.737 4.340 0.001 0.000 0.271 257 R C -0.801 175.422 176.300 -0.130 0.000 1.071 257 R CA -0.747 55.252 56.100 -0.169 0.000 0.915 257 R CB 1.463 31.729 30.300 -0.057 0.000 1.228 257 R HN 0.099 nan 8.270 nan 0.000 0.449 258 M N 1.880 121.229 119.600 -0.419 0.000 2.240 258 M HA 0.374 4.855 4.480 0.001 0.000 0.333 258 M C 0.923 177.218 176.300 -0.009 0.000 1.110 258 M CA 1.161 56.408 55.300 -0.088 0.000 1.173 258 M CB 0.680 33.213 32.600 -0.111 0.000 1.458 258 M HN 0.797 nan 8.290 nan 0.000 0.458 259 G N 2.107 110.943 108.800 0.059 0.000 2.233 259 G HA2 -0.227 3.734 3.960 0.001 0.000 0.270 259 G HA3 -0.227 3.734 3.960 0.001 0.000 0.270 259 G C -0.089 174.853 174.900 0.069 0.000 1.011 259 G CA 0.250 45.390 45.100 0.067 0.000 0.762 259 G HN 0.775 nan 8.290 nan 0.000 0.511 260 L N 0.671 121.941 121.223 0.078 0.000 2.534 260 L HA 0.318 4.658 4.340 0.001 0.000 0.271 260 L C 1.013 177.954 176.870 0.117 0.000 1.178 260 L CA -0.218 54.664 54.840 0.070 0.000 0.907 260 L CB 0.122 42.232 42.059 0.085 0.000 1.164 260 L HN 0.279 nan 8.230 nan 0.000 0.482 261 I N 3.166 123.779 120.570 0.072 0.000 7.624 261 I HA -0.202 3.968 4.170 0.001 0.000 0.126 261 I C 0.607 176.812 176.117 0.147 0.000 1.843 261 I CA 0.155 61.509 61.300 0.090 0.000 2.037 261 I CB -0.456 37.654 38.000 0.184 0.000 3.685 261 I HN 0.861 nan 8.210 nan 0.000 0.169 262 Q N 2.619 122.419 119.800 -0.001 0.000 2.384 262 Q HA 0.130 4.470 4.340 0.001 0.000 0.207 262 Q C 1.006 177.040 176.000 0.057 0.000 0.904 262 Q CA 1.284 57.130 55.803 0.073 0.000 0.933 262 Q CB 1.062 29.708 28.738 -0.154 0.000 1.077 262 Q HN 0.890 nan 8.270 nan 0.000 0.522 263 T N -5.206 109.171 114.554 -0.296 0.000 2.896 263 T HA 0.648 4.998 4.350 0.001 0.000 0.297 263 T C 0.716 174.851 174.700 -0.941 0.000 1.108 263 T CA -0.204 61.609 62.100 -0.479 0.000 1.004 263 T CB 1.657 70.452 68.868 -0.122 0.000 1.159 263 T HN -0.101 nan 8.240 nan 0.000 0.499 264 A N 0.539 122.915 122.820 -0.742 0.000 1.969 264 A HA 0.012 4.333 4.320 0.001 0.000 0.218 264 A C 1.851 179.285 177.584 -0.250 0.000 1.169 264 A CA 1.986 53.792 52.037 -0.386 0.000 0.635 264 A CB -1.158 17.864 19.000 0.038 0.000 0.810 264 A HN 0.942 nan 8.150 nan 0.000 0.445 265 D N -0.762 119.503 120.400 -0.224 0.000 2.178 265 D HA -0.111 4.530 4.640 0.001 0.000 0.202 265 D C 2.159 178.357 176.300 -0.170 0.000 0.974 265 D CA 1.156 55.026 54.000 -0.216 0.000 0.841 265 D CB -0.114 40.605 40.800 -0.135 0.000 0.953 265 D HN 0.569 nan 8.370 nan 0.000 0.478 266 Q N -0.604 119.110 119.800 -0.143 0.000 2.167 266 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 266 Q C 2.016 178.013 176.000 -0.004 0.000 0.970 266 Q CA 0.601 56.376 55.803 -0.047 0.000 0.855 266 Q CB -0.006 28.701 28.738 -0.050 0.000 0.911 266 Q HN 0.293 nan 8.270 nan 0.000 0.438 267 L N 0.809 121.997 121.223 -0.058 0.000 2.027 267 L HA -0.153 4.187 4.340 0.001 0.000 0.206 267 L C 2.374 179.271 176.870 0.044 0.000 1.074 267 L CA 1.735 56.636 54.840 0.102 0.000 0.745 267 L CB -0.386 41.825 42.059 0.254 0.000 0.898 267 L HN 0.017 nan 8.230 nan 0.000 0.433 268 R N -1.388 118.865 120.500 -0.412 0.000 2.091 268 R HA -0.258 4.083 4.340 0.001 0.000 0.238 268 R C 2.364 178.524 176.300 -0.233 0.000 1.136 268 R CA 2.066 57.621 56.100 -0.907 0.000 0.959 268 R CB -0.627 28.807 30.300 -1.443 0.000 0.856 268 R HN 0.440 nan 8.270 nan 0.000 0.437 269 F N 1.144 120.931 119.950 -0.271 0.000 2.134 269 F HA -0.165 4.363 4.527 0.001 0.000 0.299 269 F C 2.234 177.899 175.800 -0.226 0.000 1.097 269 F CA 1.834 59.685 58.000 -0.248 0.000 1.264 269 F CB -0.266 38.549 39.000 -0.308 0.000 1.001 269 F HN -0.018 nan 8.300 nan 0.000 0.479 270 S N -0.449 115.199 115.700 -0.086 0.000 2.370 270 S HA -0.247 4.223 4.470 0.001 0.000 0.226 270 S C 1.783 176.279 174.600 -0.173 0.000 1.033 270 S CA 1.626 59.734 58.200 -0.154 0.000 1.011 270 S CB -0.813 62.381 63.200 -0.010 0.000 0.852 270 S HN 0.477 nan 8.310 nan 0.000 0.457 271 Y N 1.742 121.962 120.300 -0.134 0.000 2.128 271 Y HA -0.104 4.447 4.550 0.001 0.000 0.284 271 Y C 2.208 177.924 175.900 -0.307 0.000 1.154 271 Y CA 1.093 59.155 58.100 -0.063 0.000 1.149 271 Y CB -0.566 38.053 38.460 0.266 0.000 0.976 271 Y HN 0.153 nan 8.280 nan 0.000 0.505 272 L N -1.055 119.987 121.223 -0.303 0.000 2.012 272 L HA -0.299 4.041 4.340 0.001 0.000 0.210 272 L C 2.682 179.235 176.870 -0.529 0.000 1.073 272 L CA 1.264 55.787 54.840 -0.528 0.000 0.748 272 L CB -0.948 40.766 42.059 -0.577 0.000 0.891 272 L HN 0.244 nan 8.230 nan 0.000 0.431 273 A N -0.420 121.976 122.820 -0.707 0.000 1.902 273 A HA -0.154 4.167 4.320 0.001 0.000 0.217 273 A C 2.311 179.722 177.584 -0.287 0.000 1.181 273 A CA 1.916 53.614 52.037 -0.566 0.000 0.623 273 A CB -0.825 17.780 19.000 -0.657 0.000 0.818 273 A HN 0.213 nan 8.150 nan 0.000 0.443 274 V N 0.125 119.902 119.914 -0.228 0.000 2.307 274 V HA -0.250 3.871 4.120 0.001 0.000 0.245 274 V C 2.418 178.463 176.094 -0.081 0.000 1.045 274 V CA 1.946 64.176 62.300 -0.117 0.000 1.024 274 V CB -0.714 31.033 31.823 -0.126 0.000 0.651 274 V HN 0.564 nan 8.190 nan 0.000 0.449 275 I N 0.200 120.697 120.570 -0.122 0.000 2.208 275 I HA -0.256 3.915 4.170 0.001 0.000 0.245 275 I C 2.638 178.725 176.117 -0.050 0.000 1.097 275 I CA 1.914 63.161 61.300 -0.088 0.000 1.363 275 I CB -0.295 37.610 38.000 -0.159 0.000 1.051 275 I HN 0.365 nan 8.210 nan 0.000 0.413 276 E N 1.359 121.503 120.200 -0.092 0.000 2.072 276 E HA -0.142 4.209 4.350 0.001 0.000 0.191 276 E C 2.171 178.868 176.600 0.161 0.000 0.985 276 E CA 1.611 58.014 56.400 0.005 0.000 0.801 276 E CB -0.548 29.095 29.700 -0.096 0.000 0.750 276 E HN 0.370 nan 8.360 nan 0.000 0.452 277 G N 0.222 109.058 108.800 0.059 0.000 2.432 277 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 277 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 277 G C 1.677 176.769 174.900 0.321 0.000 1.135 277 G CA 0.907 46.136 45.100 0.213 0.000 0.767 277 G HN 0.443 nan 8.290 nan 0.000 0.550 278 A N 0.908 123.838 122.820 0.184 0.000 2.024 278 A HA -0.059 4.262 4.320 0.001 0.000 0.220 278 A C 2.283 179.967 177.584 0.167 0.000 1.164 278 A CA 1.958 54.089 52.037 0.157 0.000 0.643 278 A CB -0.326 18.723 19.000 0.083 0.000 0.806 278 A HN 0.428 nan 8.150 nan 0.000 0.451 279 K N -1.543 118.966 120.400 0.182 0.000 2.032 279 K HA -0.150 4.171 4.320 0.001 0.000 0.209 279 K C 1.795 178.469 176.600 0.124 0.000 1.048 279 K CA 1.675 58.039 56.287 0.128 0.000 0.927 279 K CB -0.366 32.206 32.500 0.121 0.000 0.712 279 K HN 0.543 nan 8.250 nan 0.000 0.441 280 F N 1.986 121.988 119.950 0.086 0.000 2.084 280 F HA -0.195 4.333 4.527 0.001 0.000 0.296 280 F C 1.921 177.789 175.800 0.114 0.000 1.111 280 F CA 1.129 59.167 58.000 0.063 0.000 1.224 280 F CB -0.078 39.011 39.000 0.147 0.000 0.991 280 F HN -0.147 nan 8.300 nan 0.000 0.471 281 I N 0.501 121.298 120.570 0.377 0.000 2.194 281 I HA -0.309 3.862 4.170 0.001 0.000 0.246 281 I C 1.981 178.111 176.117 0.021 0.000 1.093 281 I CA 1.433 62.864 61.300 0.218 0.000 1.355 281 I CB -1.346 36.788 38.000 0.224 0.000 1.046 281 I HN 0.269 nan 8.210 nan 0.000 0.413 282 M N -0.169 119.441 119.600 0.016 0.000 2.633 282 M HA 0.174 4.655 4.480 0.001 0.000 0.226 282 M C 1.523 177.776 176.300 -0.077 0.000 1.137 282 M CA 0.596 55.883 55.300 -0.022 0.000 1.020 282 M CB -1.020 31.583 32.600 0.005 0.000 1.675 282 M HN 0.480 nan 8.290 nan 0.000 0.500 283 G N 0.040 108.743 108.800 -0.161 0.000 2.253 283 G HA2 -0.186 3.775 3.960 0.001 0.000 0.209 283 G HA3 -0.186 3.775 3.960 0.001 0.000 0.209 283 G C 0.111 174.888 174.900 -0.206 0.000 0.997 283 G CA -0.063 44.925 45.100 -0.187 0.000 0.640 283 G HN 0.432 nan 8.290 nan 0.000 0.496 284 D N 1.562 121.852 120.400 -0.183 0.000 2.517 284 D HA 0.587 5.227 4.640 0.001 0.000 0.220 284 D C 1.569 177.740 176.300 -0.215 0.000 1.158 284 D CA 0.366 54.272 54.000 -0.157 0.000 0.992 284 D CB 0.269 41.011 40.800 -0.096 0.000 1.058 284 D HN 0.072 nan 8.370 nan 0.000 0.516 285 S N 0.613 116.154 115.700 -0.264 0.000 2.474 285 S HA -0.161 4.310 4.470 0.001 0.000 0.235 285 S C 2.055 176.610 174.600 -0.076 0.000 0.997 285 S CA 0.931 59.001 58.200 -0.217 0.000 0.949 285 S CB -0.054 63.030 63.200 -0.193 0.000 0.766 285 S HN 0.637 nan 8.310 nan 0.000 0.517 286 S N 2.035 117.660 115.700 -0.125 0.000 2.419 286 S HA -0.102 4.369 4.470 0.001 0.000 0.233 286 S C 2.048 176.497 174.600 -0.252 0.000 1.016 286 S CA 1.026 59.142 58.200 -0.139 0.000 0.974 286 S CB -0.903 62.232 63.200 -0.108 0.000 0.786 286 S HN 0.505 nan 8.310 nan 0.000 0.492 287 V N -0.045 119.657 119.914 -0.354 0.000 2.568 287 V HA -0.209 3.912 4.120 0.001 0.000 0.253 287 V C 2.633 177.971 176.094 -1.260 0.000 1.072 287 V CA 2.094 63.986 62.300 -0.680 0.000 1.084 287 V CB -1.484 29.955 31.823 -0.641 0.000 0.676 287 V HN 0.600 nan 8.190 nan 0.000 0.469 288 Q N 0.236 119.456 119.800 -0.966 0.000 2.084 288 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 288 Q C 2.053 177.827 176.000 -0.376 0.000 0.978 288 Q CA 2.247 57.547 55.803 -0.839 0.000 0.844 288 Q CB -0.173 28.373 28.738 -0.320 0.000 0.898 288 Q HN 0.750 nan 8.270 nan 0.000 0.426 289 D N 0.007 120.258 120.400 -0.248 0.000 2.178 289 D HA -0.151 4.490 4.640 0.001 0.000 0.202 289 D C 1.891 178.124 176.300 -0.113 0.000 0.974 289 D CA 0.977 54.909 54.000 -0.114 0.000 0.841 289 D CB -0.063 40.691 40.800 -0.076 0.000 0.953 289 D HN 0.430 nan 8.370 nan 0.000 0.478 290 Q N -0.276 119.398 119.800 -0.210 0.000 2.084 290 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 290 Q C 2.234 178.228 176.000 -0.011 0.000 0.978 290 Q CA 0.938 56.662 55.803 -0.132 0.000 0.844 290 Q CB -0.073 28.559 28.738 -0.178 0.000 0.898 290 Q HN 0.390 nan 8.270 nan 0.000 0.426 291 W N 1.372 122.626 121.300 -0.077 0.000 2.358 291 W HA -0.122 4.539 4.660 0.001 0.000 0.303 291 W C 2.116 178.601 176.519 -0.056 0.000 1.208 291 W CA 0.726 58.018 57.345 -0.088 0.000 1.274 291 W CB -0.883 28.495 29.460 -0.136 0.000 1.138 291 W HN 0.188 nan 8.180 nan 0.000 0.515 292 K N 0.432 120.946 120.400 0.190 0.000 2.063 292 K HA -0.207 4.114 4.320 0.001 0.000 0.208 292 K C 1.869 178.514 176.600 0.076 0.000 1.048 292 K CA 1.786 58.161 56.287 0.147 0.000 0.928 292 K CB -0.013 32.552 32.500 0.109 0.000 0.713 292 K HN -0.125 nan 8.250 nan 0.000 0.442 293 E N 0.894 121.107 120.200 0.022 0.000 2.015 293 E HA -0.175 4.176 4.350 0.001 0.000 0.191 293 E C 2.155 178.633 176.600 -0.203 0.000 0.991 293 E CA 1.093 57.473 56.400 -0.034 0.000 0.802 293 E CB -0.365 29.325 29.700 -0.017 0.000 0.759 293 E HN 0.360 nan 8.360 nan 0.000 0.447 294 L N 1.654 122.774 121.223 -0.171 0.000 2.187 294 L HA -0.171 4.170 4.340 0.001 0.000 0.213 294 L C 2.583 179.175 176.870 -0.464 0.000 1.100 294 L CA 1.439 56.100 54.840 -0.297 0.000 0.765 294 L CB -0.601 41.421 42.059 -0.061 0.000 0.904 294 L HN 0.138 nan 8.230 nan 0.000 0.437 295 S N -2.141 113.420 115.700 -0.231 0.000 2.453 295 S HA -0.172 4.299 4.470 0.001 0.000 0.231 295 S C 0.800 175.353 174.600 -0.078 0.000 1.005 295 S CA 0.093 58.199 58.200 -0.156 0.000 0.949 295 S CB -0.315 62.948 63.200 0.104 0.000 0.774 295 S HN 0.529 nan 8.310 nan 0.000 0.510 296 H N 1.596 120.725 119.070 0.099 0.000 2.748 296 H HA -0.127 4.430 4.556 0.001 0.000 0.322 296 H C 0.936 176.360 175.328 0.159 0.000 1.208 296 H CA 1.202 57.307 56.048 0.094 0.000 1.151 296 H CB -2.302 27.487 29.762 0.044 0.000 1.505 296 H HN 0.963 nan 8.280 nan 0.000 0.429 297 E N -0.107 120.268 120.200 0.290 0.000 2.338 297 E HA -0.076 4.275 4.350 0.001 0.000 0.197 297 E C -0.010 176.648 176.600 0.097 0.000 1.007 297 E CA 0.562 57.120 56.400 0.264 0.000 0.849 297 E CB 0.277 30.138 29.700 0.270 0.000 0.774 297 E HN 0.391 nan 8.360 nan 0.000 0.506 298 D N 1.644 122.107 120.400 0.105 0.000 2.350 298 D HA 0.150 4.790 4.640 0.001 0.000 0.249 298 D C 0.301 176.628 176.300 0.045 0.000 1.119 298 D CA -0.019 54.014 54.000 0.055 0.000 0.886 298 D CB 1.570 42.407 40.800 0.063 0.000 1.195 298 D HN 0.095 nan 8.370 nan 0.000 0.437 299 L N 0.000 121.230 121.223 0.012 0.000 2.949 299 L HA 0.000 4.341 4.340 0.001 0.000 0.249 299 L CA 0.000 54.844 54.840 0.007 0.000 0.813 299 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502