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 2f6w_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 0.000 176.680 176.600 0.134 0.000 1.382 2 E CA 0.000 56.451 56.400 0.085 0.000 0.976 2 E CB 0.000 29.739 29.700 0.066 0.000 0.812 3 M N 2.067 121.757 119.600 0.150 0.000 2.132 3 M HA 0.007 4.487 4.480 -0.001 0.000 0.263 3 M C 1.600 178.111 176.300 0.352 0.000 1.065 3 M CA 1.769 57.230 55.300 0.268 0.000 1.122 3 M CB -0.228 32.466 32.600 0.156 0.000 1.365 3 M HN 0.489 nan 8.290 nan 0.000 0.411 4 E N 1.503 121.834 120.200 0.218 0.000 2.072 4 E HA -0.203 4.146 4.350 -0.001 0.000 0.190 4 E C 2.185 178.919 176.600 0.222 0.000 0.982 4 E CA 1.510 58.029 56.400 0.198 0.000 0.803 4 E CB -0.015 29.738 29.700 0.089 0.000 0.755 4 E HN 0.665 nan 8.360 nan 0.000 0.453 5 K N 0.924 121.418 120.400 0.157 0.000 2.026 5 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 5 K C 2.172 178.840 176.600 0.113 0.000 1.048 5 K CA 1.715 58.073 56.287 0.118 0.000 0.929 5 K CB -0.219 32.328 32.500 0.078 0.000 0.713 5 K HN 0.092 nan 8.250 nan 0.000 0.439 6 E N -0.015 120.264 120.200 0.132 0.000 2.058 6 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 6 E C 1.919 178.519 176.600 -0.001 0.000 0.997 6 E CA 1.369 57.811 56.400 0.069 0.000 0.801 6 E CB -0.273 29.506 29.700 0.131 0.000 0.746 6 E HN 0.439 nan 8.360 nan 0.000 0.450 7 F N 2.127 122.081 119.950 0.007 0.000 2.063 7 F HA -0.276 4.250 4.527 -0.002 0.000 0.298 7 F C 2.268 178.081 175.800 0.021 0.000 1.109 7 F CA 2.117 60.123 58.000 0.010 0.000 1.212 7 F CB -0.078 39.018 39.000 0.160 0.000 0.973 7 F HN 0.037 nan 8.300 nan 0.000 0.480 8 E N 0.026 120.388 120.200 0.271 0.000 2.051 8 E HA -0.314 4.036 4.350 -0.001 0.000 0.192 8 E C 2.176 178.764 176.600 -0.021 0.000 0.991 8 E CA 1.515 58.014 56.400 0.164 0.000 0.799 8 E CB -0.787 29.013 29.700 0.167 0.000 0.748 8 E HN 0.636 nan 8.360 nan 0.000 0.449 9 Q N 0.495 120.259 119.800 -0.060 0.000 2.112 9 Q HA -0.174 4.165 4.340 -0.001 0.000 0.206 9 Q C 2.271 178.125 176.000 -0.243 0.000 0.987 9 Q CA 1.349 57.078 55.803 -0.124 0.000 0.858 9 Q CB -0.085 28.588 28.738 -0.108 0.000 0.905 9 Q HN 0.276 nan 8.270 nan 0.000 0.420 10 I N 0.184 120.495 120.570 -0.431 0.000 2.286 10 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 10 I C 1.813 177.577 176.117 -0.589 0.000 1.104 10 I CA 0.973 61.839 61.300 -0.723 0.000 1.397 10 I CB -0.217 36.907 38.000 -1.460 0.000 1.072 10 I HN 0.167 nan 8.210 nan 0.000 0.417 11 D N 1.019 121.175 120.400 -0.406 0.000 2.104 11 D HA -0.225 4.414 4.640 -0.001 0.000 0.194 11 D C 2.125 178.381 176.300 -0.074 0.000 0.994 11 D CA 1.301 55.236 54.000 -0.108 0.000 0.830 11 D CB -0.029 40.719 40.800 -0.087 0.000 0.959 11 D HN 0.147 nan 8.370 nan 0.000 0.452 12 K N 0.097 120.445 120.400 -0.087 0.000 2.002 12 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 12 K C 1.831 178.391 176.600 -0.066 0.000 1.048 12 K CA 1.822 58.077 56.287 -0.053 0.000 0.930 12 K CB -0.103 32.372 32.500 -0.042 0.000 0.714 12 K HN 0.153 nan 8.250 nan 0.000 0.438 13 S N -0.784 114.850 115.700 -0.109 0.000 2.607 13 S HA 0.120 4.589 4.470 -0.001 0.000 0.224 13 S C 1.086 175.630 174.600 -0.093 0.000 0.969 13 S CA 0.314 58.455 58.200 -0.098 0.000 0.927 13 S CB 0.049 63.175 63.200 -0.123 0.000 0.772 13 S HN 0.576 nan 8.310 nan 0.000 0.533 14 G N 1.649 110.392 108.800 -0.094 0.000 2.272 14 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.280 14 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.280 14 G C 0.277 175.137 174.900 -0.067 0.000 1.067 14 G CA 0.302 45.375 45.100 -0.045 0.000 0.902 14 G HN 1.254 nan 8.290 nan 0.000 0.500 15 S N -2.252 113.331 115.700 -0.194 0.000 2.651 15 S HA 0.292 4.761 4.470 -0.001 0.000 0.246 15 S C 1.239 175.708 174.600 -0.218 0.000 1.039 15 S CA 0.129 58.216 58.200 -0.189 0.000 1.013 15 S CB -0.182 62.893 63.200 -0.208 0.000 0.861 15 S HN 0.503 nan 8.310 nan 0.000 0.485 16 W N 1.966 123.216 121.300 -0.084 0.000 2.358 16 W HA -0.020 4.642 4.660 0.002 0.000 0.303 16 W C 2.667 179.204 176.519 0.030 0.000 1.208 16 W CA 1.056 58.361 57.345 -0.067 0.000 1.274 16 W CB -0.309 29.087 29.460 -0.107 0.000 1.138 16 W HN 0.521 nan 8.180 nan 0.000 0.515 17 A N 0.473 123.441 122.820 0.247 0.000 1.883 17 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 17 A C 2.038 179.722 177.584 0.167 0.000 1.186 17 A CA 2.595 54.761 52.037 0.215 0.000 0.624 17 A CB -1.365 17.720 19.000 0.141 0.000 0.822 17 A HN 0.222 nan 8.150 nan 0.000 0.444 18 A N 0.045 122.910 122.820 0.074 0.000 1.877 18 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 18 A C 2.061 179.658 177.584 0.022 0.000 1.186 18 A CA 1.565 53.615 52.037 0.022 0.000 0.620 18 A CB -0.563 18.420 19.000 -0.028 0.000 0.822 18 A HN 0.428 nan 8.150 nan 0.000 0.443 19 I N -1.386 119.186 120.570 0.004 0.000 2.118 19 I HA -0.280 3.889 4.170 -0.001 0.000 0.241 19 I C 2.499 178.707 176.117 0.151 0.000 1.070 19 I CA 2.176 63.490 61.300 0.023 0.000 1.327 19 I CB -1.421 36.513 38.000 -0.110 0.000 1.034 19 I HN 0.600 nan 8.210 nan 0.000 0.405 20 Y N 2.148 122.522 120.300 0.123 0.000 2.200 20 Y HA -0.205 4.344 4.550 -0.002 0.000 0.290 20 Y C 2.695 178.661 175.900 0.110 0.000 1.137 20 Y CA 1.447 59.638 58.100 0.151 0.000 1.163 20 Y CB -0.283 38.289 38.460 0.186 0.000 0.988 20 Y HN 0.183 nan 8.280 nan 0.000 0.518 21 Q N 0.328 120.095 119.800 -0.055 0.000 2.170 21 Q HA -0.178 4.161 4.340 -0.001 0.000 0.203 21 Q C 1.615 177.566 176.000 -0.081 0.000 0.976 21 Q CA 1.590 57.311 55.803 -0.137 0.000 0.858 21 Q CB -0.356 28.361 28.738 -0.035 0.000 0.907 21 Q HN 0.605 nan 8.270 nan 0.000 0.433 22 D N 0.439 120.826 120.400 -0.023 0.000 2.123 22 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 22 D C 2.086 178.412 176.300 0.042 0.000 0.976 22 D CA 0.503 54.523 54.000 0.034 0.000 0.831 22 D CB -0.134 40.685 40.800 0.031 0.000 0.974 22 D HN 0.231 nan 8.370 nan 0.000 0.469 23 I N 1.087 121.659 120.570 0.003 0.000 2.118 23 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 23 I C 2.563 178.644 176.117 -0.061 0.000 1.070 23 I CA 1.273 62.572 61.300 -0.002 0.000 1.327 23 I CB -0.168 37.869 38.000 0.062 0.000 1.034 23 I HN -0.081 nan 8.210 nan 0.000 0.405 24 R N -0.454 119.937 120.500 -0.181 0.000 2.091 24 R HA -0.242 4.097 4.340 -0.001 0.000 0.238 24 R C 2.426 178.701 176.300 -0.041 0.000 1.136 24 R CA 1.756 57.767 56.100 -0.148 0.000 0.959 24 R CB -0.824 29.328 30.300 -0.247 0.000 0.856 24 R HN 0.571 nan 8.270 nan 0.000 0.437 25 H N 0.683 119.697 119.070 -0.094 0.000 2.423 25 H HA -0.031 4.524 4.556 -0.002 0.000 0.297 25 H C 1.281 176.576 175.328 -0.055 0.000 1.075 25 H CA 1.059 57.069 56.048 -0.064 0.000 1.342 25 H CB 0.398 30.126 29.762 -0.056 0.000 1.395 25 H HN 0.149 nan 8.280 nan 0.000 0.530 26 E N 0.786 120.889 120.200 -0.161 0.000 2.385 26 E HA 0.118 4.467 4.350 -0.001 0.000 0.194 26 E C 0.780 177.291 176.600 -0.149 0.000 1.013 26 E CA 0.274 56.556 56.400 -0.196 0.000 0.866 26 E CB 0.135 29.801 29.700 -0.056 0.000 0.832 26 E HN 0.437 nan 8.360 nan 0.000 0.500 27 A N 1.432 124.192 122.820 -0.099 0.000 2.507 27 A HA 0.107 4.426 4.320 -0.001 0.000 0.235 27 A C 0.545 178.055 177.584 -0.124 0.000 1.070 27 A CA -0.064 51.942 52.037 -0.053 0.000 0.768 27 A CB 0.276 19.277 19.000 0.003 0.000 1.011 27 A HN 0.037 nan 8.150 nan 0.000 0.502 28 S N 0.622 116.237 115.700 -0.142 0.000 2.563 28 S HA 0.235 4.704 4.470 -0.001 0.000 0.284 28 S C -0.143 174.220 174.600 -0.395 0.000 1.331 28 S CA 0.161 58.118 58.200 -0.405 0.000 1.047 28 S CB 0.410 63.324 63.200 -0.477 0.000 0.859 28 S HN 0.708 nan 8.310 nan 0.000 0.514 29 D N 1.064 121.071 120.400 -0.654 0.000 2.469 29 D HA 0.516 5.155 4.640 -0.001 0.000 0.251 29 D C -1.462 174.435 176.300 -0.672 0.000 1.173 29 D CA -0.360 53.391 54.000 -0.416 0.000 0.882 29 D CB 0.245 40.908 40.800 -0.229 0.000 1.129 29 D HN 0.178 nan 8.370 nan 0.000 0.549 30 F N 3.019 122.690 119.950 -0.464 0.000 2.593 30 F HA 0.558 5.084 4.527 -0.001 0.000 0.320 30 F C -1.719 174.022 175.800 -0.098 0.000 1.060 30 F CA -1.987 55.740 58.000 -0.453 0.000 0.940 30 F CB 1.574 40.047 39.000 -0.879 0.000 1.268 30 F HN 0.114 nan 8.300 nan 0.000 0.475 31 P HA 0.175 nan 4.420 nan 0.000 0.274 31 P C -0.875 176.607 177.300 0.303 0.000 1.231 31 P CA -0.276 62.955 63.100 0.219 0.000 0.790 31 P CB 0.819 32.604 31.700 0.142 0.000 0.951 32 C N 2.518 121.966 119.300 0.247 0.000 3.094 32 C HA 0.325 4.784 4.460 -0.001 0.000 0.262 32 C C 2.054 177.110 174.990 0.109 0.000 1.459 32 C CA -0.477 58.664 59.018 0.205 0.000 1.570 32 C CB -1.380 26.479 27.740 0.198 0.000 2.056 32 C HN 0.730 nan 8.230 nan 0.000 0.499 33 R N 0.962 121.516 120.500 0.091 0.000 2.070 33 R HA -0.103 4.236 4.340 -0.001 0.000 0.233 33 R C 1.814 178.114 176.300 -0.001 0.000 1.137 33 R CA 1.851 57.977 56.100 0.042 0.000 0.945 33 R CB -0.129 30.198 30.300 0.044 0.000 0.845 33 R HN 0.499 nan 8.270 nan 0.000 0.430 34 V N 1.192 121.114 119.914 0.014 0.000 2.287 34 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 34 V C 2.551 178.482 176.094 -0.272 0.000 1.053 34 V CA 1.992 64.262 62.300 -0.050 0.000 1.027 34 V CB -0.960 30.900 31.823 0.063 0.000 0.646 34 V HN 0.531 nan 8.190 nan 0.000 0.447 35 A N -0.404 122.267 122.820 -0.248 0.000 1.978 35 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 35 A C 2.096 179.482 177.584 -0.330 0.000 1.170 35 A CA 1.616 53.367 52.037 -0.477 0.000 0.636 35 A CB -0.333 18.674 19.000 0.011 0.000 0.810 35 A HN 0.441 nan 8.150 nan 0.000 0.448 36 K N -0.258 120.047 120.400 -0.158 0.000 2.444 36 K HA 0.252 4.571 4.320 -0.001 0.000 0.193 36 K C 0.184 176.723 176.600 -0.102 0.000 1.024 36 K CA -0.090 56.139 56.287 -0.096 0.000 1.077 36 K CB -0.447 32.036 32.500 -0.029 0.000 0.833 36 K HN 0.485 nan 8.250 nan 0.000 0.517 37 L N 2.412 123.549 121.223 -0.143 0.000 2.490 37 L HA -0.014 4.325 4.340 -0.001 0.000 0.274 37 L C -1.129 175.683 176.870 -0.097 0.000 1.201 37 L CA -1.103 53.675 54.840 -0.104 0.000 0.869 37 L CB 0.116 42.111 42.059 -0.107 0.000 1.123 37 L HN -0.102 nan 8.230 nan 0.000 0.484 38 P HA -0.242 nan 4.420 nan 0.000 0.216 38 P C 1.188 178.461 177.300 -0.045 0.000 1.154 38 P CA 1.506 64.580 63.100 -0.042 0.000 0.865 38 P CB 0.045 31.730 31.700 -0.024 0.000 0.789 39 K N -1.384 118.988 120.400 -0.046 0.000 2.360 39 K HA -0.068 4.252 4.320 -0.001 0.000 0.201 39 K C 1.141 177.715 176.600 -0.043 0.000 1.046 39 K CA 1.302 57.570 56.287 -0.032 0.000 0.945 39 K CB -0.609 31.878 32.500 -0.021 0.000 0.750 39 K HN 0.064 nan 8.250 nan 0.000 0.464 40 N N 1.378 120.013 118.700 -0.109 0.000 2.322 40 N HA -0.019 4.720 4.740 -0.001 0.000 0.194 40 N C 0.989 176.442 175.510 -0.095 0.000 1.126 40 N CA 0.339 53.295 53.050 -0.157 0.000 0.845 40 N CB 0.506 38.688 38.487 -0.508 0.000 0.976 40 N HN 0.383 nan 8.380 nan 0.000 0.475 41 K N 1.739 122.104 120.400 -0.058 0.000 2.097 41 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 41 K C 1.133 177.734 176.600 0.002 0.000 1.049 41 K CA 1.284 57.552 56.287 -0.031 0.000 0.933 41 K CB 0.111 32.598 32.500 -0.022 0.000 0.717 41 K HN 0.139 nan 8.250 nan 0.000 0.442 42 N N 0.307 119.018 118.700 0.018 0.000 2.461 42 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 42 N C 0.786 176.332 175.510 0.060 0.000 1.134 42 N CA 0.520 53.588 53.050 0.030 0.000 0.878 42 N CB 0.055 38.560 38.487 0.030 0.000 0.972 42 N HN 0.187 nan 8.380 nan 0.000 0.456 43 R N -0.795 119.764 120.500 0.099 0.000 2.362 43 R HA 0.244 4.584 4.340 -0.001 0.000 0.227 43 R C -0.520 175.883 176.300 0.172 0.000 0.905 43 R CA -0.157 56.052 56.100 0.181 0.000 1.067 43 R CB 0.223 30.717 30.300 0.323 0.000 1.078 43 R HN 0.152 nan 8.270 nan 0.000 0.516 44 N N 0.636 119.396 118.700 0.099 0.000 2.372 44 N HA 0.125 4.864 4.740 -0.001 0.000 0.285 44 N C 0.063 175.551 175.510 -0.036 0.000 1.008 44 N CA -0.204 52.890 53.050 0.074 0.000 0.880 44 N CB 2.113 40.652 38.487 0.087 0.000 1.239 44 N HN -0.000 nan 8.380 nan 0.000 0.484 45 R N 1.818 122.242 120.500 -0.125 0.000 2.093 45 R HA 0.036 4.375 4.340 -0.001 0.000 0.224 45 R C -0.410 175.539 176.300 -0.585 0.000 1.101 45 R CA 1.247 57.107 56.100 -0.401 0.000 0.979 45 R CB 0.243 30.207 30.300 -0.561 0.000 0.877 45 R HN 0.470 nan 8.270 nan 0.000 0.441 46 Y N -0.276 120.046 120.300 0.036 0.000 2.338 46 Y HA 0.326 4.875 4.550 -0.001 0.000 0.333 46 Y C 0.714 176.636 175.900 0.037 0.000 0.968 46 Y CA -1.160 56.963 58.100 0.038 0.000 1.123 46 Y CB 1.491 39.976 38.460 0.041 0.000 1.165 46 Y HN -0.158 nan 8.280 nan 0.000 0.452 47 R N 0.834 121.439 120.500 0.174 0.000 2.134 47 R HA -0.206 4.133 4.340 -0.001 0.000 0.248 47 R C -0.025 176.341 176.300 0.111 0.000 1.143 47 R CA 2.362 58.528 56.100 0.110 0.000 0.957 47 R CB 0.111 30.465 30.300 0.090 0.000 0.867 47 R HN 0.736 nan 8.270 nan 0.000 0.441 48 D N -0.529 119.949 120.400 0.130 0.000 2.342 48 D HA 0.102 4.742 4.640 -0.001 0.000 0.221 48 D C -0.699 175.657 176.300 0.092 0.000 1.101 48 D CA 0.199 54.255 54.000 0.094 0.000 0.837 48 D CB 0.841 41.685 40.800 0.074 0.000 0.938 48 D HN -0.039 nan 8.370 nan 0.000 0.508 49 V N 0.689 120.679 119.914 0.128 0.000 2.376 49 V HA 0.430 4.549 4.120 -0.001 0.000 0.287 49 V C -0.021 176.125 176.094 0.086 0.000 1.015 49 V CA -0.521 61.834 62.300 0.092 0.000 0.834 49 V CB 1.741 33.633 31.823 0.114 0.000 1.001 49 V HN -0.140 nan 8.190 nan 0.000 0.428 50 S N 5.994 121.712 115.700 0.029 0.000 2.570 50 S HA 0.709 5.178 4.470 -0.001 0.000 0.286 50 S C -2.877 171.691 174.600 -0.054 0.000 1.099 50 S CA -1.103 57.125 58.200 0.048 0.000 0.913 50 S CB 2.866 66.114 63.200 0.080 0.000 1.085 50 S HN 0.600 nan 8.310 nan 0.000 0.480 51 P HA 0.363 nan 4.420 nan 0.000 0.284 51 P C -0.841 176.454 177.300 -0.009 0.000 1.253 51 P CA -0.517 62.527 63.100 -0.094 0.000 0.800 51 P CB 0.175 31.864 31.700 -0.019 0.000 0.961 52 F N 1.435 121.416 119.950 0.053 0.000 2.595 52 F HA -0.034 4.492 4.527 -0.001 0.000 0.359 52 F C 1.890 177.685 175.800 -0.008 0.000 1.147 52 F CA 0.486 58.511 58.000 0.043 0.000 1.341 52 F CB -0.596 38.400 39.000 -0.008 0.000 1.104 52 F HN 0.325 nan 8.300 nan 0.000 0.603 53 D N 0.445 120.997 120.400 0.254 0.000 2.149 53 D HA -0.223 4.416 4.640 -0.001 0.000 0.198 53 D C 2.066 178.427 176.300 0.102 0.000 0.990 53 D CA 2.132 56.225 54.000 0.155 0.000 0.839 53 D CB -0.489 40.396 40.800 0.142 0.000 0.948 53 D HN 0.813 nan 8.370 nan 0.000 0.460 54 H N 0.073 119.174 119.070 0.051 0.000 2.421 54 H HA 0.008 4.563 4.556 -0.001 0.000 0.298 54 H C 1.577 176.933 175.328 0.047 0.000 1.087 54 H CA 1.955 57.986 56.048 -0.029 0.000 1.330 54 H CB -0.245 29.381 29.762 -0.227 0.000 1.388 54 H HN 0.070 nan 8.280 nan 0.000 0.526 55 S N 0.448 115.919 115.700 -0.382 0.000 2.539 55 S HA 0.128 4.597 4.470 -0.001 0.000 0.221 55 S C 0.789 175.369 174.600 -0.032 0.000 0.987 55 S CA -0.743 57.357 58.200 -0.166 0.000 0.929 55 S CB -0.080 63.012 63.200 -0.180 0.000 0.832 55 S HN 0.638 nan 8.310 nan 0.000 0.492 56 R N 1.192 121.682 120.500 -0.017 0.000 2.594 56 R HA 0.375 4.714 4.340 -0.001 0.000 0.272 56 R C -0.280 176.001 176.300 -0.031 0.000 1.074 56 R CA -0.616 55.472 56.100 -0.019 0.000 1.105 56 R CB 0.205 30.520 30.300 0.025 0.000 1.008 56 R HN 0.118 nan 8.270 nan 0.000 0.472 57 I N 2.493 123.015 120.570 -0.079 0.000 2.416 57 I HA 0.115 4.284 4.170 -0.001 0.000 0.288 57 I C 0.420 176.481 176.117 -0.093 0.000 1.051 57 I CA -0.176 61.073 61.300 -0.085 0.000 1.375 57 I CB 0.940 38.864 38.000 -0.126 0.000 1.407 57 I HN 0.616 nan 8.210 nan 0.000 0.516 58 K N 6.668 127.049 120.400 -0.030 0.000 2.211 58 K HA 0.504 4.823 4.320 -0.001 0.000 0.275 58 K C -0.481 176.113 176.600 -0.009 0.000 1.024 58 K CA -0.638 55.651 56.287 0.002 0.000 0.887 58 K CB 1.537 34.082 32.500 0.075 0.000 1.084 58 K HN 0.415 nan 8.250 nan 0.000 0.463 59 L N 2.950 124.141 121.223 -0.052 0.000 2.436 59 L HA 0.144 4.483 4.340 -0.001 0.000 0.265 59 L C 0.757 177.673 176.870 0.076 0.000 1.168 59 L CA -0.204 54.588 54.840 -0.080 0.000 0.815 59 L CB 0.316 42.316 42.059 -0.099 0.000 1.109 59 L HN 0.693 nan 8.230 nan 0.000 0.462 60 H N 0.335 119.413 119.070 0.014 0.000 2.640 60 H HA 0.085 4.640 4.556 -0.001 0.000 0.312 60 H C -0.281 175.064 175.328 0.029 0.000 1.110 60 H CA -0.614 55.450 56.048 0.026 0.000 1.098 60 H CB 0.041 29.830 29.762 0.045 0.000 1.485 60 H HN 0.531 nan 8.280 nan 0.000 0.526 61 Q N 0.835 120.702 119.800 0.112 0.000 2.299 61 Q HA 0.220 4.559 4.340 -0.001 0.000 0.246 61 Q C -0.137 175.903 176.000 0.067 0.000 0.935 61 Q CA -0.355 55.493 55.803 0.076 0.000 0.887 61 Q CB 1.751 30.521 28.738 0.052 0.000 1.223 61 Q HN 0.473 nan 8.270 nan 0.000 0.439 62 E N 0.541 120.773 120.200 0.053 0.000 2.874 62 E HA -0.337 4.012 4.350 -0.001 0.000 0.357 62 E C 0.666 177.288 176.600 0.037 0.000 1.413 62 E CA 1.473 57.899 56.400 0.043 0.000 1.198 62 E CB -1.491 28.238 29.700 0.047 0.000 1.717 62 E HN 0.987 nan 8.360 nan 0.000 0.543 63 D N 1.158 121.580 120.400 0.037 0.000 2.149 63 D HA -0.054 4.585 4.640 -0.001 0.000 0.206 63 D C 0.529 176.845 176.300 0.027 0.000 0.967 63 D CA 1.262 55.281 54.000 0.033 0.000 0.848 63 D CB 0.009 40.832 40.800 0.038 0.000 0.998 63 D HN 0.164 nan 8.370 nan 0.000 0.474 64 N N 0.515 119.226 118.700 0.018 0.000 2.572 64 N HA 0.040 4.780 4.740 -0.001 0.000 0.287 64 N C -1.059 174.445 175.510 -0.010 0.000 1.136 64 N CA -0.324 52.734 53.050 0.013 0.000 0.900 64 N CB 1.761 40.252 38.487 0.007 0.000 1.484 64 N HN -0.015 nan 8.380 nan 0.000 0.526 65 D N 1.886 122.299 120.400 0.023 0.000 2.324 65 D HA -0.051 4.588 4.640 -0.001 0.000 0.235 65 D C -0.027 176.267 176.300 -0.009 0.000 1.095 65 D CA 0.048 54.053 54.000 0.008 0.000 0.871 65 D CB -0.504 40.323 40.800 0.045 0.000 0.906 65 D HN 0.422 nan 8.370 nan 0.000 0.522 66 Y N 0.885 121.117 120.300 -0.113 0.000 2.336 66 Y HA 0.431 4.980 4.550 -0.002 0.000 0.335 66 Y C -0.545 175.266 175.900 -0.149 0.000 1.046 66 Y CA -0.812 57.228 58.100 -0.100 0.000 1.198 66 Y CB 0.438 38.858 38.460 -0.067 0.000 1.182 66 Y HN 0.001 nan 8.280 nan 0.000 0.502 67 I N 6.146 126.126 120.570 -0.982 0.000 2.769 67 I HA 0.296 4.465 4.170 -0.001 0.000 0.298 67 I C -1.110 174.350 176.117 -1.096 0.000 1.128 67 I CA -1.013 59.771 61.300 -0.859 0.000 1.031 67 I CB 1.708 39.475 38.000 -0.388 0.000 1.235 67 I HN 0.629 nan 8.210 nan 0.000 0.423 68 N N 6.077 124.395 118.700 -0.637 0.000 2.605 68 N HA 0.487 5.226 4.740 -0.001 0.000 0.258 68 N C -1.302 174.092 175.510 -0.193 0.000 1.156 68 N CA 0.167 53.044 53.050 -0.289 0.000 1.008 68 N CB 0.297 38.772 38.487 -0.019 0.000 1.354 68 N HN 0.664 nan 8.380 nan 0.000 0.509 69 A N 1.610 124.304 122.820 -0.210 0.000 2.540 69 A HA 0.611 4.930 4.320 -0.001 0.000 0.297 69 A C -1.016 176.498 177.584 -0.116 0.000 1.056 69 A CA -0.653 51.296 52.037 -0.147 0.000 0.700 69 A CB 1.109 20.002 19.000 -0.178 0.000 1.280 69 A HN 0.339 nan 8.150 nan 0.000 0.398 70 S N 0.600 116.257 115.700 -0.071 0.000 2.513 70 S HA 0.634 5.103 4.470 -0.001 0.000 0.299 70 S C -0.919 173.678 174.600 -0.005 0.000 1.087 70 S CA -0.501 57.679 58.200 -0.034 0.000 1.012 70 S CB 1.543 64.728 63.200 -0.025 0.000 1.044 70 S HN 1.015 nan 8.310 nan 0.000 0.485 71 L N 4.029 125.259 121.223 0.012 0.000 2.260 71 L HA 0.510 4.849 4.340 -0.001 0.000 0.289 71 L C -1.284 175.569 176.870 -0.029 0.000 1.057 71 L CA -0.273 54.564 54.840 -0.006 0.000 0.811 71 L CB 0.145 42.194 42.059 -0.017 0.000 1.184 71 L HN 0.458 nan 8.230 nan 0.000 0.429 72 I N 5.620 126.148 120.570 -0.070 0.000 2.307 72 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 72 I C 0.104 175.968 176.117 -0.422 0.000 1.054 72 I CA -0.315 60.850 61.300 -0.225 0.000 1.218 72 I CB 0.474 38.517 38.000 0.070 0.000 1.398 72 I HN 0.598 nan 8.210 nan 0.000 0.475 73 K N 7.250 127.053 120.400 -0.995 0.000 2.389 73 K HA 0.444 4.763 4.320 -0.001 0.000 0.261 73 K C -0.776 175.533 176.600 -0.485 0.000 1.014 73 K CA -0.587 55.364 56.287 -0.558 0.000 0.920 73 K CB 0.796 33.074 32.500 -0.371 0.000 1.149 73 K HN 0.306 nan 8.250 nan 0.000 0.444 74 M N 4.176 123.645 119.600 -0.218 0.000 2.206 74 M HA 0.078 4.557 4.480 -0.001 0.000 0.353 74 M C 0.914 177.195 176.300 -0.032 0.000 1.242 74 M CA 0.097 55.359 55.300 -0.063 0.000 1.179 74 M CB 0.524 33.145 32.600 0.037 0.000 1.374 74 M HN 0.778 nan 8.290 nan 0.000 0.427 75 E N 2.717 122.924 120.200 0.012 0.000 2.023 75 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 75 E C 1.459 178.070 176.600 0.018 0.000 1.003 75 E CA 1.907 58.321 56.400 0.023 0.000 0.809 75 E CB 0.254 29.992 29.700 0.064 0.000 0.755 75 E HN 0.770 nan 8.360 nan 0.000 0.449 76 E N -0.413 119.808 120.200 0.035 0.000 2.072 76 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 76 E C 1.899 178.509 176.600 0.017 0.000 0.985 76 E CA 0.868 57.285 56.400 0.029 0.000 0.801 76 E CB -0.129 29.596 29.700 0.041 0.000 0.750 76 E HN 0.333 nan 8.360 nan 0.000 0.452 77 A N 0.509 123.340 122.820 0.019 0.000 2.015 77 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 77 A C 0.909 178.481 177.584 -0.020 0.000 1.163 77 A CA 1.220 53.263 52.037 0.009 0.000 0.646 77 A CB -0.264 18.753 19.000 0.029 0.000 0.806 77 A HN 0.451 nan 8.150 nan 0.000 0.448 78 Q N -1.854 117.927 119.800 -0.032 0.000 2.468 78 Q HA -0.213 4.126 4.340 -0.001 0.000 0.289 78 Q C -0.021 175.917 176.000 -0.103 0.000 1.299 78 Q CA 1.063 56.830 55.803 -0.059 0.000 0.838 78 Q CB -1.485 27.226 28.738 -0.045 0.000 1.195 78 Q HN 0.767 nan 8.270 nan 0.000 0.456 79 R N -0.138 120.274 120.500 -0.148 0.000 2.686 79 R HA 0.651 4.990 4.340 -0.001 0.000 0.283 79 R C -1.141 174.926 176.300 -0.388 0.000 0.978 79 R CA -0.336 55.594 56.100 -0.283 0.000 0.897 79 R CB 1.898 31.995 30.300 -0.337 0.000 1.192 79 R HN 0.069 nan 8.270 nan 0.000 0.457 80 S N 1.577 117.003 115.700 -0.457 0.000 2.648 80 S HA 0.662 5.131 4.470 -0.001 0.000 0.305 80 S C -1.688 172.550 174.600 -0.603 0.000 1.094 80 S CA -0.498 57.454 58.200 -0.414 0.000 0.983 80 S CB 1.093 64.155 63.200 -0.229 0.000 1.101 80 S HN 0.455 nan 8.310 nan 0.000 0.514 81 Y N -0.123 120.138 120.300 -0.066 0.000 2.534 81 Y HA 0.542 5.091 4.550 -0.002 0.000 0.345 81 Y C -0.594 175.276 175.900 -0.050 0.000 1.031 81 Y CA -0.835 57.247 58.100 -0.030 0.000 1.022 81 Y CB 0.965 39.435 38.460 0.016 0.000 1.292 81 Y HN 0.421 nan 8.280 nan 0.000 0.459 82 I N 3.889 124.521 120.570 0.103 0.000 2.312 82 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 82 I C -1.153 174.986 176.117 0.036 0.000 1.008 82 I CA -0.527 60.787 61.300 0.023 0.000 1.226 82 I CB 0.794 38.757 38.000 -0.062 0.000 1.371 82 I HN 0.305 nan 8.210 nan 0.000 0.468 83 L N 6.215 127.453 121.223 0.026 0.000 2.295 83 L HA 0.605 4.945 4.340 -0.001 0.000 0.285 83 L C 0.150 177.014 176.870 -0.011 0.000 1.035 83 L CA 0.164 55.012 54.840 0.013 0.000 0.806 83 L CB 1.689 43.752 42.059 0.006 0.000 1.214 83 L HN 0.512 nan 8.230 nan 0.000 0.426 84 T N 1.867 116.428 114.554 0.012 0.000 2.883 84 T HA 0.401 4.751 4.350 -0.001 0.000 0.301 84 T C -0.961 173.751 174.700 0.019 0.000 1.158 84 T CA -0.695 61.401 62.100 -0.007 0.000 1.007 84 T CB 1.330 70.184 68.868 -0.024 0.000 1.186 84 T HN 0.671 nan 8.240 nan 0.000 0.499 85 Q N 1.627 121.420 119.800 -0.012 0.000 2.454 85 Q HA 0.468 4.807 4.340 -0.001 0.000 0.247 85 Q C 0.546 176.474 176.000 -0.120 0.000 1.028 85 Q CA -0.519 55.282 55.803 -0.003 0.000 0.910 85 Q CB 0.120 28.862 28.738 0.007 0.000 1.276 85 Q HN 0.754 nan 8.270 nan 0.000 0.489 86 G N 2.360 111.107 108.800 -0.088 0.000 2.313 86 G HA2 0.288 4.247 3.960 -0.001 0.000 0.250 86 G HA3 0.288 4.247 3.960 -0.001 0.000 0.250 86 G C -2.352 172.355 174.900 -0.321 0.000 1.281 86 G CA -0.965 43.976 45.100 -0.265 0.000 0.917 86 G HN 0.516 nan 8.290 nan 0.000 0.501 87 P HA 0.089 nan 4.420 nan 0.000 0.268 87 P C 0.150 177.331 177.300 -0.197 0.000 1.208 87 P CA -0.088 62.766 63.100 -0.410 0.000 0.777 87 P CB 0.782 32.077 31.700 -0.676 0.000 0.875 88 L N 4.108 125.257 121.223 -0.124 0.000 2.400 88 L HA 0.317 4.656 4.340 -0.001 0.000 0.264 88 L C -1.177 175.670 176.870 -0.039 0.000 1.061 88 L CA -2.028 52.770 54.840 -0.070 0.000 0.799 88 L CB 0.637 42.666 42.059 -0.050 0.000 1.240 88 L HN 0.264 nan 8.230 nan 0.000 0.461 89 P HA -0.167 nan 4.420 nan 0.000 0.217 89 P C 0.516 177.818 177.300 0.004 0.000 1.148 89 P CA 1.283 64.385 63.100 0.003 0.000 0.834 89 P CB -0.022 31.678 31.700 -0.001 0.000 0.783 90 N N -1.952 116.740 118.700 -0.013 0.000 2.280 90 N HA -0.004 4.735 4.740 -0.001 0.000 0.192 90 N C 0.713 176.146 175.510 -0.128 0.000 1.109 90 N CA 0.928 53.960 53.050 -0.029 0.000 0.855 90 N CB -0.868 37.627 38.487 0.013 0.000 0.974 90 N HN 0.183 nan 8.380 nan 0.000 0.482 91 T N -4.153 110.331 114.554 -0.118 0.000 3.132 91 T HA 0.238 4.587 4.350 -0.001 0.000 0.274 91 T C 1.346 175.933 174.700 -0.187 0.000 1.011 91 T CA -0.311 61.684 62.100 -0.176 0.000 0.899 91 T CB -0.909 68.004 68.868 0.074 0.000 1.089 91 T HN 0.105 nan 8.240 nan 0.000 0.543 92 C N 1.249 120.471 119.300 -0.131 0.000 2.450 92 C HA 0.263 4.723 4.460 -0.001 0.000 0.279 92 C C 3.018 177.852 174.990 -0.260 0.000 1.335 92 C CA 0.685 59.642 59.018 -0.103 0.000 1.749 92 C CB -1.233 26.627 27.740 0.200 0.000 1.963 92 C HN 0.772 nan 8.230 nan 0.000 0.501 93 G N -0.163 108.507 108.800 -0.217 0.000 2.402 93 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 93 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 93 G C 1.103 175.942 174.900 -0.102 0.000 1.162 93 G CA 0.749 45.727 45.100 -0.204 0.000 0.777 93 G HN 0.728 nan 8.290 nan 0.000 0.539 94 H N -1.177 117.874 119.070 -0.032 0.000 2.421 94 H HA -0.035 4.520 4.556 -0.001 0.000 0.298 94 H C 2.149 177.406 175.328 -0.118 0.000 1.087 94 H CA 1.060 57.072 56.048 -0.059 0.000 1.330 94 H CB -0.123 29.602 29.762 -0.060 0.000 1.388 94 H HN 0.399 nan 8.280 nan 0.000 0.526 95 F N 0.184 119.990 119.950 -0.241 0.000 2.146 95 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 95 F C 1.514 177.019 175.800 -0.492 0.000 1.096 95 F CA 1.159 58.878 58.000 -0.468 0.000 1.275 95 F CB -0.307 38.248 39.000 -0.742 0.000 1.008 95 F HN 0.090 nan 8.300 nan 0.000 0.480 96 W N 0.920 122.163 121.300 -0.095 0.000 2.436 96 W HA -0.047 4.612 4.660 -0.001 0.000 0.284 96 W C 2.564 179.036 176.519 -0.079 0.000 1.225 96 W CA 1.027 58.298 57.345 -0.124 0.000 1.271 96 W CB -0.483 28.843 29.460 -0.223 0.000 1.114 96 W HN 0.092 nan 8.180 nan 0.000 0.559 97 E N 0.901 121.165 120.200 0.106 0.000 2.070 97 E HA -0.333 4.016 4.350 -0.001 0.000 0.197 97 E C 2.147 178.754 176.600 0.012 0.000 1.004 97 E CA 1.950 58.398 56.400 0.079 0.000 0.805 97 E CB -0.409 29.323 29.700 0.054 0.000 0.744 97 E HN 0.291 nan 8.360 nan 0.000 0.451 98 M N 0.336 119.855 119.600 -0.134 0.000 2.117 98 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 98 M C 2.094 178.270 176.300 -0.206 0.000 1.065 98 M CA 1.384 56.551 55.300 -0.223 0.000 1.114 98 M CB 0.031 32.441 32.600 -0.317 0.000 1.361 98 M HN 0.075 nan 8.290 nan 0.000 0.408 99 V N 0.078 119.844 119.914 -0.247 0.000 2.407 99 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 99 V C 2.126 178.234 176.094 0.024 0.000 1.055 99 V CA 2.099 64.307 62.300 -0.153 0.000 1.049 99 V CB -1.041 30.737 31.823 -0.076 0.000 0.662 99 V HN 0.765 nan 8.190 nan 0.000 0.455 100 W N 1.213 122.496 121.300 -0.029 0.000 2.408 100 W HA -0.120 4.540 4.660 -0.001 0.000 0.311 100 W C 2.303 178.803 176.519 -0.032 0.000 1.190 100 W CA 1.813 59.163 57.345 0.007 0.000 1.321 100 W CB -0.192 29.289 29.460 0.035 0.000 1.143 100 W HN 0.331 nan 8.180 nan 0.000 0.501 101 E N -0.072 120.196 120.200 0.114 0.000 2.110 101 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 101 E C 1.973 178.518 176.600 -0.091 0.000 0.988 101 E CA 1.182 57.565 56.400 -0.028 0.000 0.804 101 E CB -0.248 29.252 29.700 -0.333 0.000 0.745 101 E HN 0.189 nan 8.360 nan 0.000 0.458 102 Q N 0.291 120.018 119.800 -0.121 0.000 2.444 102 Q HA 0.013 4.352 4.340 -0.001 0.000 0.206 102 Q C 0.014 175.949 176.000 -0.108 0.000 0.948 102 Q CA 0.341 56.084 55.803 -0.100 0.000 0.946 102 Q CB 0.218 28.884 28.738 -0.119 0.000 1.027 102 Q HN 0.230 nan 8.270 nan 0.000 0.513 103 K N 0.319 120.620 120.400 -0.166 0.000 3.069 103 K HA -0.114 4.205 4.320 -0.001 0.000 0.267 103 K C -0.540 175.991 176.600 -0.115 0.000 1.082 103 K CA 0.372 56.545 56.287 -0.190 0.000 0.782 103 K CB -2.014 30.397 32.500 -0.148 0.000 1.230 103 K HN 0.076 nan 8.250 nan 0.000 0.488 104 S N 0.333 115.969 115.700 -0.107 0.000 2.562 104 S HA 0.150 4.619 4.470 -0.001 0.000 0.281 104 S C 1.254 175.798 174.600 -0.094 0.000 1.333 104 S CA -0.301 57.852 58.200 -0.079 0.000 1.052 104 S CB 1.545 64.698 63.200 -0.079 0.000 0.884 104 S HN 0.486 nan 8.310 nan 0.000 0.506 105 R N 1.451 121.863 120.500 -0.147 0.000 2.335 105 R HA 0.299 4.638 4.340 -0.001 0.000 0.210 105 R C 0.525 176.804 176.300 -0.035 0.000 0.892 105 R CA 0.449 56.417 56.100 -0.221 0.000 1.048 105 R CB 0.175 30.043 30.300 -0.720 0.000 1.067 105 R HN 0.658 nan 8.270 nan 0.000 0.524 106 G N -0.317 108.512 108.800 0.048 0.000 2.620 106 G HA2 0.577 4.536 3.960 -0.001 0.000 0.301 106 G HA3 0.577 4.536 3.960 -0.001 0.000 0.301 106 G C -1.829 173.184 174.900 0.187 0.000 1.347 106 G CA -0.498 44.719 45.100 0.195 0.000 0.971 106 G HN -0.001 nan 8.290 nan 0.000 0.488 107 V N 1.176 121.248 119.914 0.263 0.000 2.531 107 V HA 0.497 4.617 4.120 -0.001 0.000 0.301 107 V C -0.420 175.774 176.094 0.168 0.000 1.034 107 V CA -0.671 61.771 62.300 0.237 0.000 0.865 107 V CB 1.851 33.935 31.823 0.436 0.000 0.995 107 V HN 0.607 nan 8.190 nan 0.000 0.424 108 V N 6.115 126.047 119.914 0.031 0.000 2.370 108 V HA 0.517 4.636 4.120 -0.001 0.000 0.283 108 V C -0.089 175.823 176.094 -0.303 0.000 1.023 108 V CA -0.366 61.871 62.300 -0.105 0.000 0.857 108 V CB 1.489 33.104 31.823 -0.347 0.000 0.985 108 V HN 0.913 nan 8.190 nan 0.000 0.443 109 M N 5.867 125.250 119.600 -0.363 0.000 2.167 109 M HA 0.532 5.011 4.480 -0.001 0.000 0.333 109 M C -0.643 175.468 176.300 -0.316 0.000 1.030 109 M CA -0.332 54.581 55.300 -0.645 0.000 0.963 109 M CB 1.286 33.512 32.600 -0.623 0.000 1.589 109 M HN 0.569 nan 8.290 nan 0.000 0.431 110 L N 4.491 125.482 121.223 -0.387 0.000 2.808 110 L HA 0.301 4.640 4.340 -0.001 0.000 0.246 110 L C 0.213 176.963 176.870 -0.199 0.000 1.153 110 L CA -0.353 54.307 54.840 -0.300 0.000 0.956 110 L CB -0.409 41.299 42.059 -0.586 0.000 1.270 110 L HN 0.743 nan 8.230 nan 0.000 0.528 111 N N -0.323 118.337 118.700 -0.068 0.000 2.469 111 N HA 0.431 5.170 4.740 -0.001 0.000 0.286 111 N C -0.749 174.921 175.510 0.267 0.000 1.275 111 N CA -0.812 52.263 53.050 0.041 0.000 0.790 111 N CB 1.698 40.187 38.487 0.003 0.000 1.446 111 N HN -0.083 nan 8.380 nan 0.000 0.501 112 R N -0.243 120.403 120.500 0.244 0.000 2.643 112 R HA 0.314 4.653 4.340 -0.001 0.000 0.272 112 R C 1.604 178.051 176.300 0.246 0.000 0.995 112 R CA -0.785 55.502 56.100 0.313 0.000 1.032 112 R CB 1.629 32.064 30.300 0.224 0.000 1.126 112 R HN 0.522 nan 8.270 nan 0.000 0.505 113 V N -0.384 119.687 119.914 0.263 0.000 2.407 113 V HA -0.060 4.059 4.120 -0.001 0.000 0.248 113 V C 0.939 177.107 176.094 0.124 0.000 1.055 113 V CA 1.349 63.759 62.300 0.183 0.000 1.049 113 V CB -0.382 31.522 31.823 0.135 0.000 0.662 113 V HN 0.643 nan 8.190 nan 0.000 0.455 114 M N 1.180 120.849 119.600 0.115 0.000 2.167 114 M HA 0.524 5.003 4.480 -0.001 0.000 0.333 114 M C -1.074 175.284 176.300 0.097 0.000 1.030 114 M CA -0.159 55.194 55.300 0.089 0.000 0.963 114 M CB 1.378 34.019 32.600 0.069 0.000 1.589 114 M HN 0.425 nan 8.290 nan 0.000 0.431 115 E N 4.225 124.481 120.200 0.093 0.000 2.293 115 E HA 0.352 4.701 4.350 -0.001 0.000 0.270 115 E C -0.955 175.696 176.600 0.085 0.000 0.879 115 E CA -0.940 55.514 56.400 0.091 0.000 0.756 115 E CB 1.695 31.450 29.700 0.092 0.000 1.208 115 E HN 0.684 nan 8.360 nan 0.000 0.428 116 K N 0.969 121.416 120.400 0.077 0.000 3.035 116 K HA -0.293 4.026 4.320 -0.001 0.000 0.262 116 K C 0.683 177.320 176.600 0.062 0.000 1.024 116 K CA 0.613 56.942 56.287 0.070 0.000 0.748 116 K CB -1.684 30.864 32.500 0.080 0.000 1.247 116 K HN 1.101 nan 8.250 nan 0.000 0.482 117 G N -1.261 107.573 108.800 0.057 0.000 2.179 117 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 117 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 117 G C 0.055 174.984 174.900 0.049 0.000 0.977 117 G CA 0.416 45.545 45.100 0.048 0.000 0.641 117 G HN 0.413 nan 8.290 nan 0.000 0.533 118 S N 0.211 115.947 115.700 0.060 0.000 2.568 118 S HA 0.765 5.234 4.470 -0.001 0.000 0.302 118 S C -0.187 174.451 174.600 0.062 0.000 1.082 118 S CA -0.802 57.434 58.200 0.061 0.000 1.009 118 S CB 1.676 64.923 63.200 0.078 0.000 1.069 118 S HN 0.265 nan 8.310 nan 0.000 0.500 119 L N 3.425 124.677 121.223 0.048 0.000 2.261 119 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 119 L C 0.953 177.851 176.870 0.047 0.000 1.059 119 L CA 0.104 54.971 54.840 0.044 0.000 0.816 119 L CB 0.661 42.734 42.059 0.023 0.000 1.191 119 L HN 0.669 nan 8.230 nan 0.000 0.431 120 K N 1.486 121.929 120.400 0.072 0.000 2.353 120 K HA 0.175 4.494 4.320 -0.001 0.000 0.195 120 K C 0.067 176.712 176.600 0.074 0.000 1.031 120 K CA 0.224 56.565 56.287 0.090 0.000 1.079 120 K CB 0.739 33.311 32.500 0.119 0.000 0.857 120 K HN 0.555 nan 8.250 nan 0.000 0.535 121 C N 0.439 119.783 119.300 0.074 0.000 3.199 121 C HA 0.609 5.068 4.460 -0.001 0.000 0.392 121 C C -0.758 174.281 174.990 0.082 0.000 1.050 121 C CA -1.069 57.999 59.018 0.083 0.000 1.222 121 C CB 0.817 28.674 27.740 0.195 0.000 1.595 121 C HN 0.469 nan 8.230 nan 0.000 0.560 122 A N 3.291 126.147 122.820 0.059 0.000 2.406 122 A HA 0.491 4.810 4.320 -0.001 0.000 0.243 122 A C 0.090 177.728 177.584 0.090 0.000 1.082 122 A CA 0.177 52.248 52.037 0.057 0.000 0.786 122 A CB 0.224 19.250 19.000 0.043 0.000 1.029 122 A HN 0.974 nan 8.150 nan 0.000 0.495 123 Q N 1.112 120.878 119.800 -0.056 0.000 2.534 123 Q HA 0.294 4.633 4.340 -0.001 0.000 0.223 123 Q C -0.268 175.606 176.000 -0.210 0.000 1.239 123 Q CA 0.303 55.915 55.803 -0.319 0.000 0.936 123 Q CB -0.415 28.100 28.738 -0.373 0.000 1.457 123 Q HN 0.711 nan 8.270 nan 0.000 0.547 124 Y N 1.435 121.728 120.300 -0.011 0.000 2.466 124 Y HA 0.348 4.897 4.550 -0.001 0.000 0.272 124 Y C -0.488 175.767 175.900 0.591 0.000 1.169 124 Y CA -1.159 57.102 58.100 0.267 0.000 1.285 124 Y CB -0.226 38.261 38.460 0.045 0.000 1.078 124 Y HN 0.408 nan 8.280 nan 0.000 0.523 125 W N 1.026 122.228 121.300 -0.164 0.000 2.864 125 W HA 0.791 5.450 4.660 -0.001 0.000 0.343 125 W C -3.233 173.214 176.519 -0.120 0.000 1.109 125 W CA -3.212 54.070 57.345 -0.104 0.000 1.192 125 W CB 1.081 30.337 29.460 -0.340 0.000 1.426 125 W HN -0.319 nan 8.180 nan 0.000 0.529 126 P HA 0.128 nan 4.420 nan 0.000 0.280 126 P C -0.350 176.873 177.300 -0.128 0.000 1.244 126 P CA 0.169 63.164 63.100 -0.176 0.000 0.784 126 P CB 1.882 33.529 31.700 -0.089 0.000 0.913 127 Q N 1.111 120.789 119.800 -0.203 0.000 2.392 127 Q HA 0.095 4.434 4.340 -0.001 0.000 0.203 127 Q C 0.082 176.068 176.000 -0.023 0.000 0.917 127 Q CA 0.726 56.477 55.803 -0.088 0.000 0.939 127 Q CB 0.258 28.905 28.738 -0.153 0.000 1.063 127 Q HN 0.455 nan 8.270 nan 0.000 0.516 128 K N -0.389 119.985 120.400 -0.043 0.000 2.443 128 K HA 0.166 4.485 4.320 -0.001 0.000 0.252 128 K C -0.308 176.276 176.600 -0.027 0.000 0.933 128 K CA -0.391 55.879 56.287 -0.028 0.000 0.792 128 K CB 1.795 34.270 32.500 -0.042 0.000 1.185 128 K HN -0.171 nan 8.250 nan 0.000 0.425 129 E N 1.567 121.758 120.200 -0.014 0.000 2.086 129 E HA -0.275 4.074 4.350 -0.001 0.000 0.200 129 E C 1.425 178.007 176.600 -0.030 0.000 1.012 129 E CA 1.788 58.177 56.400 -0.017 0.000 0.812 129 E CB 0.125 29.818 29.700 -0.011 0.000 0.743 129 E HN 0.623 nan 8.360 nan 0.000 0.453 130 E N 0.849 121.030 120.200 -0.032 0.000 2.511 130 E HA -0.113 4.237 4.350 -0.001 0.000 0.196 130 E C 0.032 176.601 176.600 -0.051 0.000 1.066 130 E CA 0.645 57.022 56.400 -0.038 0.000 0.871 130 E CB 0.073 29.753 29.700 -0.032 0.000 0.863 130 E HN 0.080 nan 8.360 nan 0.000 0.520 131 K N 2.604 122.967 120.400 -0.061 0.000 2.606 131 K HA 0.082 4.401 4.320 -0.001 0.000 0.196 131 K C 0.041 176.582 176.600 -0.099 0.000 1.048 131 K CA -0.351 55.888 56.287 -0.080 0.000 1.017 131 K CB 0.909 33.358 32.500 -0.085 0.000 1.413 131 K HN 0.186 nan 8.250 nan 0.000 0.568 132 E N 2.790 122.930 120.200 -0.100 0.000 2.410 132 E HA 0.095 4.444 4.350 -0.001 0.000 0.255 132 E C -0.397 176.096 176.600 -0.179 0.000 1.194 132 E CA 0.007 56.334 56.400 -0.121 0.000 0.955 132 E CB 0.868 30.504 29.700 -0.106 0.000 0.988 132 E HN 0.248 nan 8.360 nan 0.000 0.461 133 M N 1.167 120.625 119.600 -0.236 0.000 2.364 133 M HA 0.387 4.866 4.480 -0.001 0.000 0.334 133 M C -0.553 175.440 176.300 -0.513 0.000 1.107 133 M CA -0.916 54.128 55.300 -0.426 0.000 0.988 133 M CB 1.602 33.897 32.600 -0.508 0.000 1.673 133 M HN 0.330 nan 8.290 nan 0.000 0.441 134 I N 3.057 123.295 120.570 -0.554 0.000 2.406 134 I HA 0.371 4.540 4.170 -0.001 0.000 0.290 134 I C -1.075 174.715 176.117 -0.545 0.000 0.999 134 I CA -0.471 60.592 61.300 -0.395 0.000 1.124 134 I CB 1.224 39.097 38.000 -0.211 0.000 1.289 134 I HN 0.577 nan 8.210 nan 0.000 0.441 135 F N 4.809 124.738 119.950 -0.035 0.000 2.293 135 F HA 0.362 4.889 4.527 -0.001 0.000 0.370 135 F C 1.600 177.390 175.800 -0.018 0.000 1.090 135 F CA -0.482 57.516 58.000 -0.004 0.000 1.133 135 F CB 0.631 39.661 39.000 0.050 0.000 1.360 135 F HN 0.520 nan 8.300 nan 0.000 0.489 136 E N 1.346 121.583 120.200 0.063 0.000 2.051 136 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 136 E C 1.757 178.392 176.600 0.059 0.000 0.991 136 E CA 1.654 58.074 56.400 0.033 0.000 0.799 136 E CB -0.034 29.669 29.700 0.005 0.000 0.748 136 E HN 0.692 nan 8.360 nan 0.000 0.449 137 D N 0.337 120.786 120.400 0.083 0.000 2.172 137 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 137 D C 1.760 178.114 176.300 0.089 0.000 0.999 137 D CA 2.133 56.184 54.000 0.084 0.000 0.856 137 D CB -0.597 40.254 40.800 0.086 0.000 0.934 137 D HN 0.304 nan 8.370 nan 0.000 0.453 138 T N -5.032 109.584 114.554 0.104 0.000 3.084 138 T HA 0.183 4.532 4.350 -0.001 0.000 0.270 138 T C 0.331 175.049 174.700 0.028 0.000 1.008 138 T CA -0.108 62.040 62.100 0.080 0.000 0.900 138 T CB -0.345 68.582 68.868 0.098 0.000 1.084 138 T HN 0.027 nan 8.240 nan 0.000 0.538 139 N N 0.755 119.474 118.700 0.032 0.000 2.727 139 N HA -0.104 4.635 4.740 -0.001 0.000 0.251 139 N C -1.137 174.331 175.510 -0.069 0.000 1.040 139 N CA 0.430 53.467 53.050 -0.022 0.000 0.712 139 N CB -1.733 36.726 38.487 -0.047 0.000 0.912 139 N HN 0.704 nan 8.380 nan 0.000 0.545 140 L N -0.686 120.545 121.223 0.013 0.000 2.371 140 L HA 0.563 4.902 4.340 -0.001 0.000 0.262 140 L C 0.145 177.053 176.870 0.063 0.000 1.006 140 L CA -0.826 54.006 54.840 -0.013 0.000 0.818 140 L CB 2.269 44.353 42.059 0.042 0.000 1.354 140 L HN 0.054 nan 8.230 nan 0.000 0.415 141 K N 1.895 122.287 120.400 -0.013 0.000 2.385 141 K HA 0.777 5.096 4.320 -0.001 0.000 0.248 141 K C -2.033 174.531 176.600 -0.059 0.000 0.955 141 K CA -0.686 55.575 56.287 -0.045 0.000 0.816 141 K CB 2.621 35.074 32.500 -0.078 0.000 1.250 141 K HN 0.432 nan 8.250 nan 0.000 0.434 142 L N 1.774 122.938 121.223 -0.099 0.000 2.438 142 L HA 0.503 4.842 4.340 -0.001 0.000 0.270 142 L C -1.678 175.115 176.870 -0.127 0.000 0.972 142 L CA 0.143 54.887 54.840 -0.161 0.000 0.831 142 L CB 2.427 44.321 42.059 -0.275 0.000 1.273 142 L HN 0.680 nan 8.230 nan 0.000 0.405 143 T N 5.299 119.793 114.554 -0.100 0.000 2.841 143 T HA 0.432 4.782 4.350 -0.001 0.000 0.285 143 T C -0.893 173.784 174.700 -0.038 0.000 0.991 143 T CA -0.383 61.679 62.100 -0.063 0.000 0.966 143 T CB 1.408 70.247 68.868 -0.049 0.000 0.962 143 T HN 0.547 nan 8.240 nan 0.000 0.438 144 L N 4.981 126.195 121.223 -0.014 0.000 2.477 144 L HA 0.223 4.563 4.340 -0.001 0.000 0.272 144 L C 0.550 177.423 176.870 0.004 0.000 1.157 144 L CA 0.197 55.046 54.840 0.016 0.000 0.889 144 L CB -0.188 41.897 42.059 0.044 0.000 1.158 144 L HN 0.590 nan 8.230 nan 0.000 0.473 145 I N 2.261 122.834 120.570 0.005 0.000 2.810 145 I HA 0.179 4.348 4.170 -0.001 0.000 0.262 145 I C 0.758 176.878 176.117 0.005 0.000 1.131 145 I CA 0.894 62.196 61.300 0.002 0.000 1.453 145 I CB -0.990 37.010 38.000 0.001 0.000 1.161 145 I HN 0.768 nan 8.210 nan 0.000 0.444 146 S N 0.507 116.211 115.700 0.007 0.000 2.587 146 S HA 0.617 5.086 4.470 -0.001 0.000 0.269 146 S C -1.031 173.574 174.600 0.009 0.000 1.154 146 S CA -0.975 57.229 58.200 0.007 0.000 0.824 146 S CB 2.437 65.638 63.200 0.001 0.000 1.118 146 S HN 0.269 nan 8.310 nan 0.000 0.462 147 E N -0.024 120.182 120.200 0.010 0.000 2.340 147 E HA 0.676 5.025 4.350 -0.001 0.000 0.273 147 E C -2.047 174.549 176.600 -0.007 0.000 0.891 147 E CA -0.829 55.577 56.400 0.010 0.000 0.757 147 E CB 1.923 31.648 29.700 0.041 0.000 1.231 147 E HN 0.457 nan 8.360 nan 0.000 0.439 148 D N 2.362 122.749 120.400 -0.023 0.000 2.505 148 D HA 0.321 4.960 4.640 -0.001 0.000 0.250 148 D C -1.161 175.084 176.300 -0.092 0.000 1.164 148 D CA -0.497 53.477 54.000 -0.043 0.000 0.870 148 D CB 0.926 41.709 40.800 -0.029 0.000 1.160 148 D HN 0.500 nan 8.370 nan 0.000 0.549 149 I N 4.278 124.789 120.570 -0.099 0.000 2.304 149 I HA 0.263 4.433 4.170 -0.001 0.000 0.291 149 I C 0.753 176.740 176.117 -0.218 0.000 1.018 149 I CA -0.669 60.547 61.300 -0.139 0.000 1.260 149 I CB 0.809 38.766 38.000 -0.072 0.000 1.390 149 I HN 0.036 nan 8.210 nan 0.000 0.475 150 K N 3.136 123.294 120.400 -0.404 0.000 2.288 150 K HA 0.386 4.705 4.320 -0.001 0.000 0.234 150 K C 1.151 177.563 176.600 -0.313 0.000 1.037 150 K CA -0.445 55.563 56.287 -0.465 0.000 0.914 150 K CB 1.342 33.243 32.500 -0.997 0.000 1.197 150 K HN 0.581 nan 8.250 nan 0.000 0.471 151 S N -0.356 115.254 115.700 -0.149 0.000 2.399 151 S HA -0.182 4.287 4.470 -0.001 0.000 0.231 151 S C 1.535 176.174 174.600 0.065 0.000 1.022 151 S CA 1.385 59.593 58.200 0.013 0.000 0.983 151 S CB -0.460 62.826 63.200 0.143 0.000 0.803 151 S HN 0.702 nan 8.310 nan 0.000 0.480 152 Y N -0.042 120.196 120.300 -0.104 0.000 2.626 152 Y HA 0.601 5.150 4.550 -0.001 0.000 0.248 152 Y C -0.133 175.705 175.900 -0.103 0.000 1.147 152 Y CA -1.852 56.197 58.100 -0.085 0.000 1.219 152 Y CB -0.201 38.222 38.460 -0.062 0.000 1.279 152 Y HN 0.377 nan 8.280 nan 0.000 0.541 153 Y N -2.234 117.765 120.300 -0.501 0.000 2.662 153 Y HA 0.764 5.314 4.550 -0.001 0.000 0.334 153 Y C -1.558 174.225 175.900 -0.195 0.000 1.185 153 Y CA -1.576 56.281 58.100 -0.405 0.000 1.074 153 Y CB 1.076 39.235 38.460 -0.501 0.000 1.330 153 Y HN -0.101 nan 8.280 nan 0.000 0.458 154 T N 2.605 117.166 114.554 0.012 0.000 2.861 154 T HA 0.615 4.964 4.350 -0.001 0.000 0.287 154 T C -1.355 173.415 174.700 0.116 0.000 1.003 154 T CA -0.739 61.351 62.100 -0.017 0.000 0.977 154 T CB 1.780 70.655 68.868 0.012 0.000 0.996 154 T HN 0.616 nan 8.240 nan 0.000 0.448 155 V N 4.149 124.085 119.914 0.036 0.000 2.398 155 V HA 0.562 4.681 4.120 -0.001 0.000 0.286 155 V C 0.080 176.112 176.094 -0.104 0.000 1.026 155 V CA -0.781 61.467 62.300 -0.086 0.000 0.868 155 V CB 1.354 33.134 31.823 -0.070 0.000 0.982 155 V HN 0.695 nan 8.190 nan 0.000 0.443 156 R N 3.090 123.503 120.500 -0.145 0.000 2.670 156 R HA 0.523 4.862 4.340 -0.001 0.000 0.289 156 R C -0.819 175.426 176.300 -0.091 0.000 0.965 156 R CA -0.719 55.346 56.100 -0.058 0.000 0.899 156 R CB 2.577 32.878 30.300 0.002 0.000 1.173 156 R HN 0.718 nan 8.270 nan 0.000 0.456 157 Q N 3.675 123.447 119.800 -0.047 0.000 2.314 157 Q HA 0.412 4.752 4.340 -0.001 0.000 0.259 157 Q C -1.280 174.716 176.000 -0.007 0.000 0.951 157 Q CA -0.441 55.342 55.803 -0.034 0.000 0.909 157 Q CB 1.022 29.745 28.738 -0.024 0.000 1.236 157 Q HN 0.492 nan 8.270 nan 0.000 0.444 158 L N 2.642 123.866 121.223 0.001 0.000 2.333 158 L HA 0.558 4.897 4.340 -0.001 0.000 0.269 158 L C -0.469 176.397 176.870 -0.007 0.000 1.010 158 L CA -0.743 54.092 54.840 -0.009 0.000 0.818 158 L CB 2.132 44.180 42.059 -0.019 0.000 1.306 158 L HN 0.651 nan 8.230 nan 0.000 0.430 159 E N 2.256 122.442 120.200 -0.022 0.000 2.165 159 E HA 0.405 4.755 4.350 -0.001 0.000 0.266 159 E C -1.690 174.902 176.600 -0.014 0.000 0.889 159 E CA -0.831 55.572 56.400 0.004 0.000 0.756 159 E CB 1.933 31.640 29.700 0.010 0.000 1.131 159 E HN 0.338 nan 8.360 nan 0.000 0.411 160 L N 4.214 125.470 121.223 0.055 0.000 2.282 160 L HA 0.404 4.743 4.340 -0.001 0.000 0.288 160 L C -0.794 176.173 176.870 0.162 0.000 1.033 160 L CA -0.079 54.813 54.840 0.087 0.000 0.807 160 L CB 1.445 43.637 42.059 0.221 0.000 1.209 160 L HN 0.638 nan 8.230 nan 0.000 0.423 161 E N 3.878 124.075 120.200 -0.004 0.000 2.191 161 E HA 0.191 4.540 4.350 -0.001 0.000 0.263 161 E C -0.938 175.458 176.600 -0.340 0.000 0.881 161 E CA -0.729 55.616 56.400 -0.092 0.000 0.757 161 E CB 1.003 30.673 29.700 -0.051 0.000 1.147 161 E HN 0.584 nan 8.360 nan 0.000 0.414 162 N N 5.580 123.892 118.700 -0.647 0.000 2.406 162 N HA 0.013 4.752 4.740 -0.001 0.000 0.265 162 N C 0.852 176.183 175.510 -0.298 0.000 1.203 162 N CA 0.242 52.865 53.050 -0.711 0.000 0.945 162 N CB 0.598 38.562 38.487 -0.872 0.000 1.165 162 N HN 0.689 nan 8.380 nan 0.000 0.485 163 L N 2.466 123.559 121.223 -0.216 0.000 2.201 163 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 163 L C 1.929 178.746 176.870 -0.089 0.000 1.105 163 L CA 0.933 55.703 54.840 -0.118 0.000 0.775 163 L CB -0.361 41.645 42.059 -0.088 0.000 0.913 163 L HN 0.485 nan 8.230 nan 0.000 0.440 164 T N -1.405 113.088 114.554 -0.102 0.000 2.788 164 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 164 T C 1.788 176.468 174.700 -0.032 0.000 1.044 164 T CA 1.944 64.010 62.100 -0.058 0.000 1.139 164 T CB -0.229 68.607 68.868 -0.054 0.000 0.867 164 T HN 0.532 nan 8.240 nan 0.000 0.454 165 T N -1.711 112.822 114.554 -0.035 0.000 2.971 165 T HA 0.247 4.596 4.350 -0.001 0.000 0.252 165 T C 0.949 175.660 174.700 0.018 0.000 1.022 165 T CA 0.025 62.133 62.100 0.013 0.000 0.980 165 T CB 0.047 68.954 68.868 0.065 0.000 1.044 165 T HN 0.327 nan 8.240 nan 0.000 0.501 166 Q N 0.277 120.070 119.800 -0.012 0.000 2.424 166 Q HA -0.168 4.171 4.340 -0.001 0.000 0.234 166 Q C -0.100 175.930 176.000 0.051 0.000 0.748 166 Q CA 0.875 56.680 55.803 0.004 0.000 1.286 166 Q CB -1.318 27.425 28.738 0.009 0.000 1.494 166 Q HN 0.806 nan 8.270 nan 0.000 0.683 167 E N 1.301 121.563 120.200 0.103 0.000 2.373 167 E HA 0.218 4.567 4.350 -0.001 0.000 0.267 167 E C -0.116 176.657 176.600 0.288 0.000 1.032 167 E CA 0.751 57.286 56.400 0.226 0.000 0.889 167 E CB 0.748 30.670 29.700 0.371 0.000 0.984 167 E HN 0.209 nan 8.360 nan 0.000 0.425 168 T N 2.084 116.799 114.554 0.269 0.000 2.841 168 T HA 0.630 4.979 4.350 -0.001 0.000 0.283 168 T C -0.307 174.539 174.700 0.243 0.000 1.000 168 T CA -0.966 61.280 62.100 0.242 0.000 0.977 168 T CB 1.464 70.403 68.868 0.119 0.000 0.979 168 T HN 0.433 nan 8.240 nan 0.000 0.446 169 R N 1.093 121.751 120.500 0.264 0.000 2.807 169 R HA 0.504 4.843 4.340 -0.001 0.000 0.276 169 R C -0.724 175.630 176.300 0.091 0.000 0.979 169 R CA -0.963 55.207 56.100 0.116 0.000 0.928 169 R CB 2.316 32.619 30.300 0.006 0.000 1.191 169 R HN 0.870 nan 8.270 nan 0.000 0.471 170 E N 3.280 123.506 120.200 0.043 0.000 2.200 170 E HA 0.225 4.575 4.350 -0.001 0.000 0.283 170 E C -0.705 175.912 176.600 0.028 0.000 1.015 170 E CA -0.512 55.908 56.400 0.034 0.000 0.819 170 E CB 0.785 30.498 29.700 0.022 0.000 1.081 170 E HN 0.279 nan 8.360 nan 0.000 0.397 171 I N 5.668 126.272 120.570 0.057 0.000 2.406 171 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 171 I C -0.207 175.951 176.117 0.068 0.000 0.999 171 I CA -0.848 60.513 61.300 0.102 0.000 1.124 171 I CB 1.201 39.343 38.000 0.237 0.000 1.289 171 I HN 0.649 nan 8.210 nan 0.000 0.441 172 L N 5.632 126.880 121.223 0.040 0.000 2.275 172 L HA 0.379 4.718 4.340 -0.001 0.000 0.288 172 L C 0.234 177.018 176.870 -0.144 0.000 1.046 172 L CA -0.424 54.340 54.840 -0.126 0.000 0.805 172 L CB 0.877 42.849 42.059 -0.145 0.000 1.193 172 L HN 0.509 nan 8.230 nan 0.000 0.426 173 H N 4.129 122.974 119.070 -0.376 0.000 2.541 173 H HA 0.348 4.903 4.556 -0.001 0.000 0.316 173 H C -1.428 173.606 175.328 -0.490 0.000 1.043 173 H CA -0.605 55.272 56.048 -0.285 0.000 1.232 173 H CB 0.943 30.559 29.762 -0.244 0.000 1.406 173 H HN 0.362 nan 8.280 nan 0.000 0.469 174 F N 4.330 124.141 119.950 -0.231 0.000 2.388 174 F HA 0.181 4.708 4.527 -0.001 0.000 0.358 174 F C 0.480 176.299 175.800 0.031 0.000 1.122 174 F CA -0.544 57.422 58.000 -0.057 0.000 1.056 174 F CB 0.751 39.634 39.000 -0.196 0.000 1.155 174 F HN 0.546 nan 8.300 nan 0.000 0.461 175 H N 3.949 123.098 119.070 0.132 0.000 2.718 175 H HA 0.213 4.768 4.556 -0.001 0.000 0.295 175 H C -1.300 174.114 175.328 0.143 0.000 1.051 175 H CA -0.948 55.103 56.048 0.005 0.000 1.260 175 H CB 0.634 30.319 29.762 -0.129 0.000 1.403 175 H HN 0.619 nan 8.280 nan 0.000 0.488 176 Y N 4.891 125.196 120.300 0.009 0.000 2.531 176 Y HA -0.015 4.535 4.550 -0.001 0.000 0.347 176 Y C 1.231 177.098 175.900 -0.055 0.000 1.024 176 Y CA 0.335 58.286 58.100 -0.249 0.000 1.306 176 Y CB 0.807 38.919 38.460 -0.580 0.000 1.149 176 Y HN 0.714 nan 8.280 nan 0.000 0.527 177 T N -1.733 112.856 114.554 0.059 0.000 3.069 177 T HA 0.027 4.376 4.350 -0.001 0.000 0.252 177 T C 0.755 175.572 174.700 0.195 0.000 1.053 177 T CA 0.573 62.676 62.100 0.004 0.000 0.964 177 T CB -0.236 68.528 68.868 -0.173 0.000 1.005 177 T HN 0.590 nan 8.240 nan 0.000 0.532 178 T N -1.773 113.015 114.554 0.389 0.000 3.448 178 T HA 0.297 4.646 4.350 -0.001 0.000 0.271 178 T C -0.880 174.070 174.700 0.417 0.000 1.002 178 T CA -0.792 61.511 62.100 0.338 0.000 0.995 178 T CB -0.415 68.612 68.868 0.265 0.000 1.153 178 T HN 0.377 nan 8.240 nan 0.000 0.510 179 W N 4.046 125.414 121.300 0.112 0.000 2.296 179 W HA 0.531 5.190 4.660 -0.002 0.000 0.316 179 W C -3.083 173.376 176.519 -0.100 0.000 1.022 179 W CA -3.532 53.731 57.345 -0.138 0.000 1.324 179 W CB 1.354 30.519 29.460 -0.492 0.000 1.227 179 W HN 0.083 nan 8.180 nan 0.000 0.409 180 P HA -0.001 nan 4.420 nan 0.000 0.271 180 P C -0.209 177.151 177.300 0.100 0.000 1.218 180 P CA 0.109 63.305 63.100 0.159 0.000 0.780 180 P CB 0.864 32.635 31.700 0.118 0.000 0.901 181 D N 1.577 121.986 120.400 0.015 0.000 2.455 181 D HA -0.001 4.638 4.640 -0.001 0.000 0.241 181 D C 0.313 176.627 176.300 0.023 0.000 1.138 181 D CA 0.184 54.118 54.000 -0.111 0.000 0.877 181 D CB -0.303 40.475 40.800 -0.037 0.000 1.187 181 D HN 0.357 nan 8.370 nan 0.000 0.451 182 F N -0.226 119.698 119.950 -0.043 0.000 3.069 182 F HA -0.227 4.299 4.527 -0.002 0.000 0.285 182 F C 1.072 176.869 175.800 -0.005 0.000 0.827 182 F CA 0.805 58.786 58.000 -0.032 0.000 1.108 182 F CB -1.433 37.548 39.000 -0.033 0.000 1.252 182 F HN 0.375 nan 8.300 nan 0.000 0.483 183 G N -0.641 108.237 108.800 0.129 0.000 3.108 183 G HA2 0.777 4.736 3.960 -0.001 0.000 0.268 183 G HA3 0.777 4.736 3.960 -0.001 0.000 0.268 183 G C -0.740 174.239 174.900 0.132 0.000 1.361 183 G CA -0.137 45.028 45.100 0.108 0.000 1.047 183 G HN 0.602 nan 8.290 nan 0.000 0.540 184 V N -2.996 116.818 119.914 -0.167 0.000 3.001 184 V HA 0.775 4.894 4.120 -0.001 0.000 0.314 184 V C -2.759 172.679 176.094 -1.092 0.000 1.099 184 V CA -2.538 59.347 62.300 -0.691 0.000 0.989 184 V CB 1.682 33.122 31.823 -0.638 0.000 1.040 184 V HN 0.548 nan 8.190 nan 0.000 0.434 185 P HA 0.156 nan 4.420 nan 0.000 0.271 185 P C 0.744 177.672 177.300 -0.619 0.000 1.233 185 P CA 0.017 62.395 63.100 -1.204 0.000 0.789 185 P CB 0.603 31.578 31.700 -1.207 0.000 0.951 186 E N 0.434 120.458 120.200 -0.293 0.000 2.110 186 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 186 E C -0.025 176.526 176.600 -0.081 0.000 0.988 186 E CA 0.989 57.296 56.400 -0.154 0.000 0.804 186 E CB 0.124 29.753 29.700 -0.118 0.000 0.745 186 E HN 0.552 nan 8.360 nan 0.000 0.458 187 S N -2.476 113.206 115.700 -0.029 0.000 2.588 187 S HA 0.280 4.749 4.470 -0.001 0.000 0.269 187 S C -2.546 172.178 174.600 0.206 0.000 1.157 187 S CA -1.247 57.001 58.200 0.080 0.000 0.824 187 S CB 1.734 64.932 63.200 -0.004 0.000 1.126 187 S HN -0.242 nan 8.310 nan 0.000 0.464 188 P HA -0.074 nan 4.420 nan 0.000 0.216 188 P C 1.661 178.859 177.300 -0.170 0.000 1.153 188 P CA 2.340 65.361 63.100 -0.131 0.000 0.858 188 P CB -0.211 31.282 31.700 -0.345 0.000 0.789 189 A N -0.730 121.980 122.820 -0.183 0.000 1.883 189 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 189 A C 2.409 179.930 177.584 -0.106 0.000 1.186 189 A CA 2.388 54.284 52.037 -0.235 0.000 0.624 189 A CB -1.607 17.399 19.000 0.009 0.000 0.822 189 A HN 0.132 nan 8.150 nan 0.000 0.444 190 S N -1.379 114.296 115.700 -0.042 0.000 2.368 190 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 190 S C 1.674 176.410 174.600 0.225 0.000 1.030 190 S CA 1.494 59.665 58.200 -0.048 0.000 0.999 190 S CB -0.497 62.537 63.200 -0.277 0.000 0.844 190 S HN 0.637 nan 8.310 nan 0.000 0.459 191 F N 2.083 122.104 119.950 0.119 0.000 2.102 191 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 191 F C 1.795 177.693 175.800 0.163 0.000 1.105 191 F CA 1.278 59.412 58.000 0.224 0.000 1.239 191 F CB -0.353 38.745 39.000 0.162 0.000 0.991 191 F HN 0.085 nan 8.300 nan 0.000 0.474 192 L N 0.216 121.368 121.223 -0.118 0.000 2.093 192 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 192 L C 2.248 179.000 176.870 -0.196 0.000 1.085 192 L CA 1.559 56.151 54.840 -0.413 0.000 0.755 192 L CB -0.910 40.387 42.059 -1.270 0.000 0.904 192 L HN 0.254 nan 8.230 nan 0.000 0.435 193 N N 0.390 119.061 118.700 -0.049 0.000 2.069 193 N HA -0.298 4.441 4.740 -0.001 0.000 0.191 193 N C 1.803 177.333 175.510 0.032 0.000 1.031 193 N CA 1.633 54.765 53.050 0.136 0.000 0.852 193 N CB -0.282 38.351 38.487 0.243 0.000 1.018 193 N HN 0.242 nan 8.380 nan 0.000 0.423 194 F N 0.406 120.246 119.950 -0.183 0.000 2.102 194 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 194 F C 2.043 177.681 175.800 -0.270 0.000 1.105 194 F CA 1.075 58.843 58.000 -0.385 0.000 1.239 194 F CB -0.651 38.197 39.000 -0.253 0.000 0.991 194 F HN 0.182 nan 8.300 nan 0.000 0.474 195 L N -0.136 120.940 121.223 -0.245 0.000 2.013 195 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 195 L C 2.049 178.712 176.870 -0.345 0.000 1.073 195 L CA 2.016 56.641 54.840 -0.358 0.000 0.753 195 L CB -1.313 40.404 42.059 -0.570 0.000 0.890 195 L HN 0.146 nan 8.230 nan 0.000 0.432 196 F N -0.357 119.411 119.950 -0.304 0.000 2.293 196 F HA -0.100 4.425 4.527 -0.002 0.000 0.300 196 F C 2.392 178.044 175.800 -0.247 0.000 1.086 196 F CA 0.875 58.737 58.000 -0.230 0.000 1.375 196 F CB -0.575 38.328 39.000 -0.163 0.000 1.045 196 F HN 0.032 nan 8.300 nan 0.000 0.516 197 K N 0.477 120.770 120.400 -0.178 0.000 2.057 197 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 197 K C 2.211 178.559 176.600 -0.421 0.000 1.049 197 K CA 1.069 57.220 56.287 -0.226 0.000 0.931 197 K CB -0.739 31.569 32.500 -0.319 0.000 0.714 197 K HN 0.135 nan 8.250 nan 0.000 0.440 198 V N 1.043 120.475 119.914 -0.804 0.000 2.295 198 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 198 V C 2.450 178.195 176.094 -0.582 0.000 1.049 198 V CA 1.777 63.394 62.300 -1.138 0.000 1.024 198 V CB -0.442 30.808 31.823 -0.954 0.000 0.648 198 V HN 0.304 nan 8.190 nan 0.000 0.447 199 R N -0.128 120.119 120.500 -0.423 0.000 2.081 199 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 199 R C 2.325 178.523 176.300 -0.170 0.000 1.131 199 R CA 1.613 57.531 56.100 -0.304 0.000 0.960 199 R CB -0.319 29.713 30.300 -0.446 0.000 0.856 199 R HN 0.615 nan 8.270 nan 0.000 0.436 200 E N 0.366 120.488 120.200 -0.129 0.000 2.153 200 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 200 E C 1.964 178.572 176.600 0.012 0.000 0.988 200 E CA 1.488 57.873 56.400 -0.024 0.000 0.811 200 E CB -0.037 29.673 29.700 0.017 0.000 0.746 200 E HN 0.359 nan 8.360 nan 0.000 0.466 201 S N -0.443 115.266 115.700 0.015 0.000 2.469 201 S HA -0.078 4.392 4.470 -0.001 0.000 0.238 201 S C 1.793 176.447 174.600 0.089 0.000 0.998 201 S CA 0.934 59.200 58.200 0.110 0.000 0.957 201 S CB -0.197 63.187 63.200 0.306 0.000 0.764 201 S HN 0.426 nan 8.310 nan 0.000 0.514 202 G N 0.338 109.168 108.800 0.050 0.000 2.179 202 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 202 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 202 G C 0.970 175.952 174.900 0.136 0.000 0.977 202 G CA 0.537 45.693 45.100 0.093 0.000 0.641 202 G HN 0.705 nan 8.290 nan 0.000 0.533 203 S N -0.066 115.670 115.700 0.060 0.000 2.469 203 S HA 0.092 4.561 4.470 -0.001 0.000 0.238 203 S C 1.973 176.601 174.600 0.046 0.000 0.998 203 S CA 1.189 59.410 58.200 0.035 0.000 0.957 203 S CB -0.104 63.126 63.200 0.050 0.000 0.764 203 S HN 0.541 nan 8.310 nan 0.000 0.514 204 L N 0.981 122.210 121.223 0.011 0.000 2.592 204 L HA 0.213 4.552 4.340 -0.001 0.000 0.227 204 L C 1.094 177.950 176.870 -0.023 0.000 1.127 204 L CA -0.243 54.578 54.840 -0.030 0.000 0.884 204 L CB -0.248 41.766 42.059 -0.076 0.000 1.065 204 L HN 0.142 nan 8.230 nan 0.000 0.457 205 S N 1.892 117.615 115.700 0.039 0.000 2.558 205 S HA 0.032 4.502 4.470 -0.001 0.000 0.293 205 S C -0.963 173.596 174.600 -0.068 0.000 1.292 205 S CA -0.988 57.197 58.200 -0.025 0.000 1.063 205 S CB 0.627 63.789 63.200 -0.063 0.000 0.831 205 S HN 0.103 nan 8.310 nan 0.000 0.499 206 P HA -0.035 nan 4.420 nan 0.000 0.234 206 P C 0.538 177.761 177.300 -0.129 0.000 1.167 206 P CA 0.590 63.629 63.100 -0.102 0.000 0.763 206 P CB 0.124 31.770 31.700 -0.091 0.000 0.835 207 E N -0.579 119.493 120.200 -0.214 0.000 2.418 207 E HA -0.070 4.279 4.350 -0.001 0.000 0.197 207 E C 0.369 176.784 176.600 -0.308 0.000 1.026 207 E CA 0.622 56.852 56.400 -0.285 0.000 0.862 207 E CB -0.397 29.082 29.700 -0.369 0.000 0.799 207 E HN 0.600 nan 8.360 nan 0.000 0.518 208 H N -0.999 118.034 119.070 -0.062 0.000 2.651 208 H HA 0.474 5.029 4.556 -0.001 0.000 0.353 208 H C 0.736 176.016 175.328 -0.079 0.000 1.178 208 H CA -0.576 55.432 56.048 -0.067 0.000 1.224 208 H CB 1.354 31.084 29.762 -0.054 0.000 1.702 208 H HN 0.022 nan 8.280 nan 0.000 0.550 209 G N 0.646 109.481 108.800 0.058 0.000 2.712 209 G HA2 0.140 4.099 3.960 -0.001 0.000 0.258 209 G HA3 0.140 4.099 3.960 -0.001 0.000 0.258 209 G C -2.350 172.533 174.900 -0.028 0.000 1.241 209 G CA -0.939 44.150 45.100 -0.019 0.000 0.923 209 G HN 0.360 nan 8.290 nan 0.000 0.548 210 P HA 0.140 nan 4.420 nan 0.000 0.268 210 P C 0.227 177.500 177.300 -0.046 0.000 1.205 210 P CA -0.419 62.632 63.100 -0.082 0.000 0.771 210 P CB 1.040 32.688 31.700 -0.087 0.000 0.858 211 V N 4.904 124.807 119.914 -0.019 0.000 2.740 211 V HA 0.001 4.120 4.120 -0.001 0.000 0.303 211 V C -0.053 176.070 176.094 0.048 0.000 1.054 211 V CA 0.006 62.326 62.300 0.033 0.000 1.106 211 V CB 0.671 32.542 31.823 0.080 0.000 0.957 211 V HN 0.178 nan 8.190 nan 0.000 0.486 212 V N 7.554 127.477 119.914 0.015 0.000 2.432 212 V HA 0.295 4.414 4.120 -0.001 0.000 0.271 212 V C 0.054 176.181 176.094 0.056 0.000 1.046 212 V CA -0.180 62.121 62.300 0.001 0.000 0.945 212 V CB 1.238 32.989 31.823 -0.119 0.000 0.992 212 V HN 0.662 nan 8.190 nan 0.000 0.471 213 V N 5.789 125.732 119.914 0.048 0.000 2.448 213 V HA 0.597 4.717 4.120 -0.001 0.000 0.295 213 V C -0.456 175.647 176.094 0.015 0.000 1.025 213 V CA -0.617 61.659 62.300 -0.040 0.000 0.859 213 V CB 1.548 33.331 31.823 -0.067 0.000 0.988 213 V HN 1.163 nan 8.190 nan 0.000 0.431 214 H N 2.200 121.210 119.070 -0.101 0.000 2.961 214 H HA 0.820 5.375 4.556 -0.001 0.000 0.371 214 H C -0.178 175.057 175.328 -0.156 0.000 1.190 214 H CA -0.453 55.533 56.048 -0.103 0.000 1.138 214 H CB 1.438 31.160 29.762 -0.068 0.000 1.816 214 H HN 0.714 nan 8.280 nan 0.000 0.551 215 C N 0.523 119.760 119.300 -0.106 0.000 3.808 215 C HA 0.609 5.068 4.460 -0.001 0.000 0.158 215 C C 2.013 177.039 174.990 0.060 0.000 2.878 215 C CA 0.238 59.156 59.018 -0.167 0.000 1.915 215 C CB 0.820 28.357 27.740 -0.338 0.000 3.549 215 C HN 0.834 nan 8.230 nan 0.000 0.438 216 S N 0.283 115.984 115.700 0.002 0.000 2.371 216 S HA 0.192 4.661 4.470 -0.001 0.000 0.219 216 S C 1.874 176.604 174.600 0.216 0.000 1.040 216 S CA 1.255 59.529 58.200 0.123 0.000 0.958 216 S CB -0.705 62.580 63.200 0.141 0.000 0.860 216 S HN 0.996 nan 8.310 nan 0.000 0.487 217 A N -0.258 122.657 122.820 0.158 0.000 2.132 217 A HA 0.503 4.822 4.320 -0.001 0.000 0.213 217 A C 1.582 179.198 177.584 0.053 0.000 1.154 217 A CA 0.913 53.058 52.037 0.179 0.000 0.753 217 A CB -0.863 18.070 19.000 -0.112 0.000 0.826 217 A HN 1.399 nan 8.150 nan 0.000 0.469 218 G N -0.283 108.508 108.800 -0.015 0.000 2.160 218 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 218 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 218 G C 0.628 175.490 174.900 -0.062 0.000 1.022 218 G CA 0.876 45.957 45.100 -0.031 0.000 0.741 218 G HN 1.324 nan 8.290 nan 0.000 0.508 219 I N -5.079 115.430 120.570 -0.102 0.000 4.193 219 I HA 0.462 4.631 4.170 -0.001 0.000 0.287 219 I C 1.973 178.020 176.117 -0.115 0.000 1.175 219 I CA 0.858 62.108 61.300 -0.083 0.000 1.320 219 I CB -0.373 37.595 38.000 -0.053 0.000 1.523 219 I HN 0.035 nan 8.210 nan 0.000 0.450 220 G N 1.501 110.175 108.800 -0.210 0.000 2.439 220 G HA2 0.021 3.980 3.960 -0.001 0.000 0.212 220 G HA3 0.021 3.980 3.960 -0.001 0.000 0.212 220 G C 1.721 176.459 174.900 -0.271 0.000 1.199 220 G CA 0.412 45.377 45.100 -0.223 0.000 0.807 220 G HN 0.200 nan 8.290 nan 0.000 0.537 221 R N 0.549 120.752 120.500 -0.495 0.000 2.062 221 R HA 0.045 4.384 4.340 -0.001 0.000 0.229 221 R C 3.050 179.018 176.300 -0.553 0.000 1.128 221 R CA 1.289 56.852 56.100 -0.895 0.000 0.960 221 R CB -0.424 28.997 30.300 -1.465 0.000 0.855 221 R HN 0.284 nan 8.270 nan 0.000 0.432 222 S N 0.385 115.863 115.700 -0.370 0.000 2.368 222 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 222 S C 2.101 176.677 174.600 -0.040 0.000 1.044 222 S CA 1.576 59.672 58.200 -0.172 0.000 1.062 222 S CB -0.771 62.345 63.200 -0.140 0.000 0.931 222 S HN 0.640 nan 8.310 nan 0.000 0.440 223 G N 1.013 109.784 108.800 -0.048 0.000 2.422 223 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 223 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 223 G C 1.439 176.368 174.900 0.047 0.000 1.146 223 G CA 1.502 46.604 45.100 0.003 0.000 0.769 223 G HN 0.511 nan 8.290 nan 0.000 0.547 224 T N 0.668 115.270 114.554 0.080 0.000 2.708 224 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 224 T C 1.903 176.731 174.700 0.214 0.000 1.037 224 T CA 1.121 63.316 62.100 0.159 0.000 1.146 224 T CB -0.327 68.719 68.868 0.298 0.000 0.865 224 T HN 0.252 nan 8.240 nan 0.000 0.435 225 F N 1.533 121.620 119.950 0.228 0.000 2.043 225 F HA -0.243 4.283 4.527 -0.001 0.000 0.297 225 F C 2.564 178.443 175.800 0.131 0.000 1.121 225 F CA 1.344 59.568 58.000 0.373 0.000 1.199 225 F CB -0.724 38.465 39.000 0.315 0.000 0.968 225 F HN 0.173 nan 8.300 nan 0.000 0.478 226 C N 0.186 119.501 119.300 0.025 0.000 2.432 226 C HA -0.157 4.302 4.460 -0.001 0.000 0.277 226 C C 2.601 177.437 174.990 -0.256 0.000 1.249 226 C CA 0.816 59.571 59.018 -0.438 0.000 1.725 226 C CB -1.555 25.774 27.740 -0.685 0.000 2.028 226 C HN 0.679 nan 8.230 nan 0.000 0.477 227 L N 2.247 123.410 121.223 -0.100 0.000 1.971 227 L HA -0.151 4.189 4.340 -0.001 0.000 0.215 227 L C 2.633 179.476 176.870 -0.046 0.000 1.072 227 L CA 2.649 57.464 54.840 -0.040 0.000 0.758 227 L CB -1.074 40.989 42.059 0.006 0.000 0.889 227 L HN 0.285 nan 8.230 nan 0.000 0.433 228 A N -1.011 121.778 122.820 -0.052 0.000 1.908 228 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 228 A C 2.086 179.659 177.584 -0.020 0.000 1.181 228 A CA 2.059 54.074 52.037 -0.037 0.000 0.627 228 A CB -1.135 17.859 19.000 -0.009 0.000 0.818 228 A HN 0.659 nan 8.150 nan 0.000 0.445 229 D N -1.315 119.033 120.400 -0.087 0.000 2.097 229 D HA -0.110 4.529 4.640 -0.001 0.000 0.195 229 D C 1.960 178.270 176.300 0.016 0.000 0.989 229 D CA 1.970 55.913 54.000 -0.095 0.000 0.827 229 D CB -0.178 40.503 40.800 -0.199 0.000 0.966 229 D HN 0.329 nan 8.370 nan 0.000 0.456 230 T N -0.923 113.670 114.554 0.065 0.000 2.720 230 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 230 T C 2.164 176.895 174.700 0.052 0.000 1.037 230 T CA 1.251 63.417 62.100 0.109 0.000 1.144 230 T CB -0.615 68.333 68.868 0.133 0.000 0.864 230 T HN 0.310 nan 8.240 nan 0.000 0.444 231 C N 0.785 120.098 119.300 0.022 0.000 2.446 231 C HA 0.084 4.543 4.460 -0.001 0.000 0.277 231 C C 2.689 177.694 174.990 0.025 0.000 1.275 231 C CA 0.331 59.354 59.018 0.008 0.000 1.727 231 C CB -1.336 26.386 27.740 -0.030 0.000 2.010 231 C HN 0.518 nan 8.230 nan 0.000 0.486 232 L N 0.115 121.360 121.223 0.037 0.000 2.056 232 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 232 L C 2.531 179.441 176.870 0.067 0.000 1.078 232 L CA 0.973 55.859 54.840 0.077 0.000 0.749 232 L CB -0.725 41.407 42.059 0.121 0.000 0.901 232 L HN 0.301 nan 8.230 nan 0.000 0.433 233 L N -0.089 121.158 121.223 0.039 0.000 2.042 233 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 233 L C 2.329 179.217 176.870 0.030 0.000 1.076 233 L CA 1.777 56.634 54.840 0.028 0.000 0.749 233 L CB -0.417 41.650 42.059 0.014 0.000 0.893 233 L HN 0.098 nan 8.230 nan 0.000 0.432 234 L N -0.889 120.354 121.223 0.032 0.000 2.017 234 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 234 L C 2.680 179.567 176.870 0.028 0.000 1.073 234 L CA 2.023 56.880 54.840 0.029 0.000 0.745 234 L CB -0.559 41.518 42.059 0.030 0.000 0.894 234 L HN 0.517 nan 8.230 nan 0.000 0.432 235 M N -2.075 117.546 119.600 0.034 0.000 2.394 235 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 235 M C 1.597 177.918 176.300 0.035 0.000 1.073 235 M CA 1.639 56.959 55.300 0.034 0.000 1.111 235 M CB -0.432 32.192 32.600 0.039 0.000 1.401 235 M HN 0.004 nan 8.290 nan 0.000 0.448 236 D N 1.466 121.892 120.400 0.043 0.000 2.097 236 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 236 D C 1.774 178.086 176.300 0.020 0.000 0.984 236 D CA 1.436 55.459 54.000 0.038 0.000 0.826 236 D CB -0.033 40.800 40.800 0.055 0.000 0.973 236 D HN 0.433 nan 8.370 nan 0.000 0.460 237 K N -0.213 120.197 120.400 0.017 0.000 2.077 237 K HA -0.181 4.139 4.320 -0.001 0.000 0.213 237 K C 2.300 178.904 176.600 0.007 0.000 1.051 237 K CA 1.417 57.709 56.287 0.009 0.000 0.929 237 K CB -0.053 32.452 32.500 0.008 0.000 0.715 237 K HN 0.050 nan 8.250 nan 0.000 0.451 238 R N -0.028 120.478 120.500 0.011 0.000 2.265 238 R HA 0.082 4.422 4.340 -0.001 0.000 0.194 238 R C -0.198 176.106 176.300 0.007 0.000 0.931 238 R CA -0.019 56.087 56.100 0.009 0.000 1.032 238 R CB 0.544 30.852 30.300 0.014 0.000 0.980 238 R HN -0.040 nan 8.270 nan 0.000 0.497 239 K N 1.782 122.187 120.400 0.007 0.000 3.071 239 K HA -0.206 4.113 4.320 -0.001 0.000 0.262 239 K C -1.025 175.579 176.600 0.007 0.000 0.977 239 K CA 1.080 57.369 56.287 0.004 0.000 0.721 239 K CB -1.352 31.145 32.500 -0.006 0.000 1.293 239 K HN 0.282 nan 8.250 nan 0.000 0.475 240 D N -0.995 119.413 120.400 0.014 0.000 2.323 240 D HA 0.288 4.928 4.640 -0.001 0.000 0.242 240 D C -2.042 174.270 176.300 0.020 0.000 1.347 240 D CA -2.016 51.993 54.000 0.015 0.000 0.988 240 D CB 1.470 42.278 40.800 0.013 0.000 1.314 240 D HN -0.199 nan 8.370 nan 0.000 0.564 241 P HA -0.068 nan 4.420 nan 0.000 0.218 241 P C 1.030 178.346 177.300 0.027 0.000 1.148 241 P CA 0.770 63.886 63.100 0.027 0.000 0.822 241 P CB 0.390 32.108 31.700 0.029 0.000 0.784 242 S N -0.960 114.756 115.700 0.027 0.000 2.561 242 S HA -0.043 4.426 4.470 -0.001 0.000 0.225 242 S C 1.685 176.302 174.600 0.028 0.000 0.977 242 S CA 1.016 59.234 58.200 0.030 0.000 0.926 242 S CB -0.773 62.444 63.200 0.029 0.000 0.769 242 S HN 0.281 nan 8.310 nan 0.000 0.533 243 S N 0.426 116.140 115.700 0.024 0.000 2.593 243 S HA 0.165 4.635 4.470 -0.001 0.000 0.217 243 S C 0.353 174.967 174.600 0.024 0.000 0.966 243 S CA -0.376 57.838 58.200 0.023 0.000 0.914 243 S CB -0.119 63.093 63.200 0.021 0.000 0.776 243 S HN 0.106 nan 8.310 nan 0.000 0.523 244 V N 2.875 122.802 119.914 0.021 0.000 2.370 244 V HA 0.398 4.517 4.120 -0.001 0.000 0.279 244 V C -0.496 175.604 176.094 0.009 0.000 1.029 244 V CA -0.774 61.534 62.300 0.013 0.000 0.870 244 V CB 1.282 33.106 31.823 0.002 0.000 0.984 244 V HN 0.320 nan 8.190 nan 0.000 0.451 245 D N 4.483 124.892 120.400 0.015 0.000 2.443 245 D HA 0.345 4.984 4.640 -0.001 0.000 0.221 245 D C 0.942 177.242 176.300 -0.000 0.000 1.097 245 D CA -0.263 53.750 54.000 0.022 0.000 0.865 245 D CB 1.151 41.975 40.800 0.040 0.000 1.034 245 D HN 0.425 nan 8.370 nan 0.000 0.511 246 I N 2.961 123.491 120.570 -0.066 0.000 2.226 246 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 246 I C 2.249 178.359 176.117 -0.011 0.000 1.100 246 I CA 0.836 62.057 61.300 -0.133 0.000 1.374 246 I CB 0.040 37.754 38.000 -0.476 0.000 1.057 246 I HN 0.318 nan 8.210 nan 0.000 0.413 247 K N 0.718 121.159 120.400 0.069 0.000 2.097 247 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 247 K C 2.185 178.846 176.600 0.103 0.000 1.049 247 K CA 1.074 57.442 56.287 0.135 0.000 0.933 247 K CB -0.180 32.422 32.500 0.171 0.000 0.717 247 K HN 0.236 nan 8.250 nan 0.000 0.442 248 K N 1.289 121.737 120.400 0.080 0.000 2.057 248 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 248 K C 2.014 178.664 176.600 0.084 0.000 1.049 248 K CA 1.208 57.539 56.287 0.074 0.000 0.931 248 K CB 0.005 32.542 32.500 0.061 0.000 0.714 248 K HN -0.073 nan 8.250 nan 0.000 0.440 249 V N 1.790 121.747 119.914 0.072 0.000 2.343 249 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 249 V C 2.347 178.507 176.094 0.109 0.000 1.051 249 V CA 1.492 63.842 62.300 0.084 0.000 1.036 249 V CB -0.467 31.389 31.823 0.054 0.000 0.654 249 V HN 0.351 nan 8.190 nan 0.000 0.451 250 L N -0.374 120.911 121.223 0.103 0.000 2.046 250 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 250 L C 2.179 179.135 176.870 0.144 0.000 1.077 250 L CA 1.817 56.733 54.840 0.126 0.000 0.747 250 L CB -0.620 41.523 42.059 0.140 0.000 0.896 250 L HN 0.201 nan 8.230 nan 0.000 0.432 251 L N -0.651 120.648 121.223 0.127 0.000 2.083 251 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 251 L C 2.573 179.529 176.870 0.144 0.000 1.083 251 L CA 1.437 56.346 54.840 0.116 0.000 0.752 251 L CB -0.492 41.616 42.059 0.082 0.000 0.899 251 L HN 0.348 nan 8.230 nan 0.000 0.433 252 E N 0.449 120.747 120.200 0.163 0.000 2.077 252 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 252 E C 2.219 179.034 176.600 0.359 0.000 0.989 252 E CA 1.584 58.119 56.400 0.225 0.000 0.800 252 E CB -0.155 29.673 29.700 0.213 0.000 0.746 252 E HN 0.308 nan 8.360 nan 0.000 0.452 253 M N -0.184 119.612 119.600 0.326 0.000 2.108 253 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 253 M C 2.321 178.874 176.300 0.420 0.000 1.066 253 M CA 1.672 57.206 55.300 0.390 0.000 1.107 253 M CB -0.306 32.426 32.600 0.220 0.000 1.356 253 M HN 0.029 nan 8.290 nan 0.000 0.406 254 R N 0.373 121.050 120.500 0.295 0.000 2.293 254 R HA -0.100 4.239 4.340 -0.001 0.000 0.219 254 R C 1.843 178.366 176.300 0.371 0.000 1.091 254 R CA 0.803 57.078 56.100 0.290 0.000 1.004 254 R CB -0.218 30.204 30.300 0.203 0.000 0.865 254 R HN 0.433 nan 8.270 nan 0.000 0.469 255 K N -0.511 120.050 120.400 0.267 0.000 2.209 255 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 255 K C 1.081 177.805 176.600 0.207 0.000 1.048 255 K CA 1.229 57.619 56.287 0.171 0.000 0.940 255 K CB 0.067 32.413 32.500 -0.256 0.000 0.729 255 K HN 0.152 nan 8.250 nan 0.000 0.451 256 F N -0.334 119.913 119.950 0.496 0.000 2.622 256 F HA 0.212 4.738 4.527 -0.002 0.000 0.288 256 F C 0.780 176.705 175.800 0.208 0.000 1.120 256 F CA -0.272 57.930 58.000 0.337 0.000 1.423 256 F CB 0.571 39.687 39.000 0.194 0.000 1.127 256 F HN -0.225 nan 8.300 nan 0.000 0.588 257 R N 1.166 121.841 120.500 0.293 0.000 2.535 257 R HA 0.385 4.724 4.340 -0.001 0.000 0.274 257 R C -0.699 175.538 176.300 -0.105 0.000 1.090 257 R CA -0.747 55.274 56.100 -0.131 0.000 0.930 257 R CB 1.384 31.655 30.300 -0.047 0.000 1.223 257 R HN 0.117 nan 8.270 nan 0.000 0.441 258 M N 2.348 121.699 119.600 -0.416 0.000 2.252 258 M HA 0.292 4.771 4.480 -0.001 0.000 0.329 258 M C 0.847 177.145 176.300 -0.003 0.000 1.101 258 M CA 1.576 56.824 55.300 -0.086 0.000 1.117 258 M CB 0.578 33.103 32.600 -0.125 0.000 1.563 258 M HN 0.845 nan 8.290 nan 0.000 0.445 259 G N 2.645 111.486 108.800 0.068 0.000 2.148 259 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 259 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 259 G C -0.100 174.854 174.900 0.090 0.000 0.981 259 G CA 0.139 45.285 45.100 0.077 0.000 0.670 259 G HN 0.790 nan 8.290 nan 0.000 0.528 260 L N 0.692 121.971 121.223 0.093 0.000 2.477 260 L HA 0.436 4.775 4.340 -0.001 0.000 0.272 260 L C 1.352 178.305 176.870 0.138 0.000 1.157 260 L CA -0.065 54.827 54.840 0.087 0.000 0.889 260 L CB 0.135 42.249 42.059 0.092 0.000 1.158 260 L HN 0.337 nan 8.230 nan 0.000 0.473 261 I N 3.143 123.773 120.570 0.100 0.000 8.587 261 I HA -0.247 3.922 4.170 -0.001 0.000 0.126 261 I C 0.497 176.724 176.117 0.182 0.000 1.857 261 I CA 0.226 61.594 61.300 0.113 0.000 2.041 261 I CB -0.223 37.868 38.000 0.152 0.000 3.855 261 I HN 0.821 nan 8.210 nan 0.000 0.170 262 Q N 2.977 122.822 119.800 0.075 0.000 2.246 262 Q HA 0.179 4.519 4.340 -0.001 0.000 0.222 262 Q C 0.544 176.619 176.000 0.125 0.000 0.851 262 Q CA 1.138 57.054 55.803 0.188 0.000 0.945 262 Q CB 1.282 30.093 28.738 0.121 0.000 1.122 262 Q HN 0.865 nan 8.270 nan 0.000 0.508 263 T N -5.054 109.353 114.554 -0.245 0.000 2.900 263 T HA 0.650 4.999 4.350 -0.001 0.000 0.303 263 T C 0.873 175.023 174.700 -0.917 0.000 1.142 263 T CA -0.134 61.708 62.100 -0.430 0.000 1.007 263 T CB 1.692 70.503 68.868 -0.095 0.000 1.156 263 T HN -0.091 nan 8.240 nan 0.000 0.490 264 A N 1.182 123.539 122.820 -0.772 0.000 1.892 264 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 264 A C 1.910 179.348 177.584 -0.243 0.000 1.188 264 A CA 2.446 54.280 52.037 -0.338 0.000 0.631 264 A CB -1.372 17.655 19.000 0.046 0.000 0.822 264 A HN 0.969 nan 8.150 nan 0.000 0.447 265 D N -0.808 119.463 120.400 -0.215 0.000 2.182 265 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 265 D C 2.196 178.397 176.300 -0.165 0.000 0.986 265 D CA 1.450 55.319 54.000 -0.218 0.000 0.847 265 D CB -0.190 40.526 40.800 -0.140 0.000 0.942 265 D HN 0.649 nan 8.370 nan 0.000 0.467 266 Q N -0.686 119.034 119.800 -0.133 0.000 2.170 266 Q HA -0.120 4.219 4.340 -0.001 0.000 0.203 266 Q C 2.036 178.037 176.000 0.001 0.000 0.976 266 Q CA 0.557 56.337 55.803 -0.037 0.000 0.858 266 Q CB -0.039 28.693 28.738 -0.010 0.000 0.907 266 Q HN 0.282 nan 8.270 nan 0.000 0.433 267 L N 1.038 122.228 121.223 -0.055 0.000 1.994 267 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 267 L C 2.415 179.294 176.870 0.015 0.000 1.071 267 L CA 1.840 56.739 54.840 0.098 0.000 0.745 267 L CB -0.447 41.751 42.059 0.231 0.000 0.892 267 L HN 0.046 nan 8.230 nan 0.000 0.431 268 R N -1.498 118.729 120.500 -0.455 0.000 2.091 268 R HA -0.257 4.082 4.340 -0.001 0.000 0.238 268 R C 2.403 178.558 176.300 -0.242 0.000 1.136 268 R CA 2.027 57.549 56.100 -0.963 0.000 0.959 268 R CB -0.646 28.759 30.300 -1.491 0.000 0.856 268 R HN 0.415 nan 8.270 nan 0.000 0.437 269 F N 1.198 120.988 119.950 -0.267 0.000 2.171 269 F HA -0.179 4.348 4.527 -0.001 0.000 0.300 269 F C 2.231 177.914 175.800 -0.194 0.000 1.090 269 F CA 1.796 59.659 58.000 -0.228 0.000 1.293 269 F CB -0.230 38.593 39.000 -0.294 0.000 1.013 269 F HN -0.007 nan 8.300 nan 0.000 0.486 270 S N -0.472 115.200 115.700 -0.046 0.000 2.359 270 S HA -0.250 4.219 4.470 -0.001 0.000 0.224 270 S C 1.778 176.300 174.600 -0.131 0.000 1.035 270 S CA 1.695 59.830 58.200 -0.109 0.000 1.018 270 S CB -0.765 62.448 63.200 0.022 0.000 0.876 270 S HN 0.484 nan 8.310 nan 0.000 0.448 271 Y N 1.677 121.925 120.300 -0.087 0.000 2.181 271 Y HA -0.053 4.496 4.550 -0.002 0.000 0.288 271 Y C 2.195 177.957 175.900 -0.231 0.000 1.146 271 Y CA 0.907 59.005 58.100 -0.003 0.000 1.164 271 Y CB -0.501 38.167 38.460 0.346 0.000 0.982 271 Y HN 0.160 nan 8.280 nan 0.000 0.515 272 L N -1.079 120.009 121.223 -0.225 0.000 2.042 272 L HA -0.299 4.041 4.340 -0.001 0.000 0.210 272 L C 2.641 179.217 176.870 -0.489 0.000 1.076 272 L CA 1.300 55.857 54.840 -0.471 0.000 0.749 272 L CB -0.901 40.818 42.059 -0.567 0.000 0.893 272 L HN 0.258 nan 8.230 nan 0.000 0.432 273 A N -0.554 121.877 122.820 -0.647 0.000 1.898 273 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 273 A C 2.279 179.721 177.584 -0.236 0.000 1.181 273 A CA 1.640 53.369 52.037 -0.514 0.000 0.620 273 A CB -0.682 17.935 19.000 -0.638 0.000 0.819 273 A HN 0.214 nan 8.150 nan 0.000 0.442 274 V N 0.067 119.868 119.914 -0.188 0.000 2.379 274 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 274 V C 2.398 178.460 176.094 -0.053 0.000 1.044 274 V CA 1.859 64.109 62.300 -0.084 0.000 1.036 274 V CB -0.675 31.086 31.823 -0.103 0.000 0.664 274 V HN 0.553 nan 8.190 nan 0.000 0.453 275 I N 0.294 120.810 120.570 -0.090 0.000 2.226 275 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 275 I C 2.601 178.696 176.117 -0.036 0.000 1.100 275 I CA 1.891 63.151 61.300 -0.066 0.000 1.374 275 I CB -0.232 37.689 38.000 -0.133 0.000 1.057 275 I HN 0.366 nan 8.210 nan 0.000 0.413 276 E N 1.223 121.378 120.200 -0.074 0.000 2.076 276 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 276 E C 2.168 178.866 176.600 0.163 0.000 0.979 276 E CA 1.447 57.854 56.400 0.012 0.000 0.807 276 E CB -0.443 29.207 29.700 -0.083 0.000 0.761 276 E HN 0.338 nan 8.360 nan 0.000 0.454 277 G N 0.182 109.034 108.800 0.086 0.000 2.443 277 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.219 277 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.219 277 G C 1.649 176.750 174.900 0.336 0.000 1.131 277 G CA 0.704 45.960 45.100 0.260 0.000 0.775 277 G HN 0.423 nan 8.290 nan 0.000 0.547 278 A N 1.067 124.003 122.820 0.193 0.000 2.024 278 A HA -0.048 4.271 4.320 -0.001 0.000 0.220 278 A C 2.274 179.943 177.584 0.141 0.000 1.164 278 A CA 1.898 54.025 52.037 0.150 0.000 0.643 278 A CB -0.319 18.730 19.000 0.080 0.000 0.806 278 A HN 0.417 nan 8.150 nan 0.000 0.451 279 K N -1.445 119.052 120.400 0.162 0.000 2.044 279 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 279 K C 1.797 178.451 176.600 0.090 0.000 1.049 279 K CA 1.748 58.102 56.287 0.112 0.000 0.927 279 K CB -0.418 32.155 32.500 0.122 0.000 0.713 279 K HN 0.538 nan 8.250 nan 0.000 0.443 280 F N 2.030 121.999 119.950 0.031 0.000 2.075 280 F HA -0.246 4.280 4.527 -0.002 0.000 0.297 280 F C 2.005 177.836 175.800 0.051 0.000 1.113 280 F CA 1.279 59.257 58.000 -0.038 0.000 1.218 280 F CB -0.065 38.865 39.000 -0.117 0.000 0.984 280 F HN -0.129 nan 8.300 nan 0.000 0.472 281 I N 0.348 120.995 120.570 0.129 0.000 2.194 281 I HA -0.302 3.867 4.170 -0.001 0.000 0.246 281 I C 1.919 177.987 176.117 -0.082 0.000 1.093 281 I CA 1.419 62.740 61.300 0.035 0.000 1.355 281 I CB -1.377 36.718 38.000 0.159 0.000 1.046 281 I HN 0.282 nan 8.210 nan 0.000 0.413 282 M N -0.022 119.548 119.600 -0.050 0.000 2.639 282 M HA 0.216 4.695 4.480 -0.001 0.000 0.220 282 M C 1.381 177.620 176.300 -0.101 0.000 1.155 282 M CA 0.445 55.709 55.300 -0.059 0.000 1.003 282 M CB -0.935 31.655 32.600 -0.017 0.000 1.725 282 M HN 0.474 nan 8.290 nan 0.000 0.489 283 G N 0.344 109.033 108.800 -0.186 0.000 2.192 283 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.193 283 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.193 283 G C -0.070 174.719 174.900 -0.185 0.000 0.999 283 G CA -0.107 44.878 45.100 -0.193 0.000 0.659 283 G HN 0.437 nan 8.290 nan 0.000 0.503 284 D N 1.156 121.451 120.400 -0.175 0.000 2.500 284 D HA 0.621 5.260 4.640 -0.001 0.000 0.219 284 D C 1.513 177.728 176.300 -0.141 0.000 1.137 284 D CA 0.276 54.197 54.000 -0.131 0.000 0.946 284 D CB 0.470 41.218 40.800 -0.087 0.000 1.022 284 D HN 0.015 nan 8.370 nan 0.000 0.518 285 S N 0.899 116.515 115.700 -0.139 0.000 2.402 285 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 285 S C 2.087 176.674 174.600 -0.021 0.000 1.021 285 S CA 1.020 59.201 58.200 -0.031 0.000 0.974 285 S CB -0.122 63.054 63.200 -0.040 0.000 0.800 285 S HN 0.671 nan 8.310 nan 0.000 0.484 286 S N 2.338 117.985 115.700 -0.088 0.000 2.407 286 S HA -0.172 4.297 4.470 -0.001 0.000 0.235 286 S C 2.003 176.452 174.600 -0.253 0.000 1.036 286 S CA 1.569 59.690 58.200 -0.133 0.000 1.013 286 S CB -1.002 62.138 63.200 -0.101 0.000 0.820 286 S HN 0.508 nan 8.310 nan 0.000 0.476 287 V N -0.325 119.374 119.914 -0.359 0.000 2.759 287 V HA -0.126 3.994 4.120 -0.001 0.000 0.256 287 V C 2.668 178.027 176.094 -1.225 0.000 1.080 287 V CA 1.897 63.793 62.300 -0.674 0.000 1.101 287 V CB -1.527 29.877 31.823 -0.698 0.000 0.698 287 V HN 0.620 nan 8.190 nan 0.000 0.477 288 Q N 0.899 120.086 119.800 -1.021 0.000 2.061 288 Q HA -0.315 4.024 4.340 -0.001 0.000 0.204 288 Q C 2.109 177.855 176.000 -0.423 0.000 0.984 288 Q CA 2.541 57.788 55.803 -0.927 0.000 0.846 288 Q CB -0.278 28.072 28.738 -0.648 0.000 0.902 288 Q HN 0.763 nan 8.270 nan 0.000 0.421 289 D N -0.801 119.431 120.400 -0.279 0.000 2.219 289 D HA -0.144 4.495 4.640 -0.001 0.000 0.205 289 D C 1.833 178.066 176.300 -0.111 0.000 0.970 289 D CA 0.986 54.906 54.000 -0.134 0.000 0.851 289 D CB 0.205 40.956 40.800 -0.083 0.000 0.943 289 D HN 0.340 nan 8.370 nan 0.000 0.488 290 Q N -0.718 118.970 119.800 -0.187 0.000 2.124 290 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 290 Q C 1.700 177.706 176.000 0.009 0.000 0.977 290 Q CA 0.969 56.706 55.803 -0.110 0.000 0.850 290 Q CB -0.135 28.509 28.738 -0.155 0.000 0.901 290 Q HN 0.497 nan 8.270 nan 0.000 0.429 291 W N 1.532 122.783 121.300 -0.081 0.000 2.381 291 W HA -0.080 4.579 4.660 -0.002 0.000 0.301 291 W C 2.105 178.591 176.519 -0.055 0.000 1.205 291 W CA 0.633 57.928 57.345 -0.083 0.000 1.285 291 W CB -0.781 28.610 29.460 -0.115 0.000 1.133 291 W HN 0.187 nan 8.180 nan 0.000 0.521 292 K N 0.623 121.132 120.400 0.182 0.000 2.063 292 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 292 K C 1.828 178.478 176.600 0.085 0.000 1.048 292 K CA 1.744 58.116 56.287 0.141 0.000 0.928 292 K CB -0.046 32.511 32.500 0.095 0.000 0.713 292 K HN -0.135 nan 8.250 nan 0.000 0.442 293 E N 1.060 121.283 120.200 0.040 0.000 2.017 293 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 293 E C 2.171 178.696 176.600 -0.126 0.000 0.997 293 E CA 1.206 57.611 56.400 0.009 0.000 0.804 293 E CB -0.408 29.304 29.700 0.019 0.000 0.757 293 E HN 0.375 nan 8.360 nan 0.000 0.448 294 L N 1.655 122.793 121.223 -0.142 0.000 2.187 294 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 294 L C 2.592 179.120 176.870 -0.570 0.000 1.100 294 L CA 1.372 56.027 54.840 -0.308 0.000 0.765 294 L CB -0.599 41.418 42.059 -0.070 0.000 0.904 294 L HN 0.134 nan 8.230 nan 0.000 0.437 295 S N -1.561 113.960 115.700 -0.298 0.000 2.453 295 S HA -0.178 4.291 4.470 -0.001 0.000 0.231 295 S C 0.673 175.179 174.600 -0.156 0.000 1.005 295 S CA 0.424 58.489 58.200 -0.224 0.000 0.949 295 S CB -0.476 62.772 63.200 0.081 0.000 0.774 295 S HN 0.654 nan 8.310 nan 0.000 0.510 296 H N 1.323 120.457 119.070 0.107 0.000 2.756 296 H HA -0.140 4.415 4.556 -0.001 0.000 0.315 296 H C 0.945 176.372 175.328 0.166 0.000 1.210 296 H CA 0.735 56.844 56.048 0.101 0.000 1.150 296 H CB -2.167 27.624 29.762 0.049 0.000 1.463 296 H HN 0.872 nan 8.280 nan 0.000 0.427 297 E N -0.164 120.213 120.200 0.294 0.000 2.274 297 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 297 E C 0.461 177.117 176.600 0.094 0.000 0.996 297 E CA 0.966 57.523 56.400 0.263 0.000 0.840 297 E CB 0.338 30.222 29.700 0.307 0.000 0.772 297 E HN 0.499 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.459 120.400 0.099 0.000 6.856 298 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 298 D CA 0.000 54.029 54.000 0.048 0.000 0.868 298 D CB 0.000 40.828 40.800 0.047 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683