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 2f6v_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 0.000 176.674 176.600 0.123 0.000 1.382 2 E CA 0.000 56.447 56.400 0.078 0.000 0.976 2 E CB 0.000 29.737 29.700 0.062 0.000 0.812 3 M N 1.979 121.657 119.600 0.131 0.000 2.175 3 M HA 0.020 4.501 4.480 0.002 0.000 0.264 3 M C 1.532 178.026 176.300 0.325 0.000 1.063 3 M CA 1.770 57.207 55.300 0.228 0.000 1.119 3 M CB -0.172 32.487 32.600 0.099 0.000 1.377 3 M HN 0.494 nan 8.290 nan 0.000 0.415 4 E N 1.157 121.477 120.200 0.201 0.000 2.107 4 E HA -0.174 4.177 4.350 0.002 0.000 0.191 4 E C 2.156 178.886 176.600 0.216 0.000 0.982 4 E CA 1.075 57.590 56.400 0.191 0.000 0.809 4 E CB 0.061 29.812 29.700 0.086 0.000 0.756 4 E HN 0.628 nan 8.360 nan 0.000 0.459 5 K N 0.811 121.305 120.400 0.157 0.000 2.057 5 K HA -0.206 4.115 4.320 0.002 0.000 0.206 5 K C 2.128 178.802 176.600 0.123 0.000 1.050 5 K CA 1.518 57.878 56.287 0.121 0.000 0.935 5 K CB -0.041 32.507 32.500 0.081 0.000 0.715 5 K HN 0.076 nan 8.250 nan 0.000 0.439 6 E N -0.155 120.137 120.200 0.152 0.000 2.051 6 E HA -0.218 4.133 4.350 0.002 0.000 0.192 6 E C 1.874 178.508 176.600 0.057 0.000 0.991 6 E CA 1.175 57.637 56.400 0.103 0.000 0.799 6 E CB -0.226 29.577 29.700 0.172 0.000 0.748 6 E HN 0.361 nan 8.360 nan 0.000 0.449 7 F N 2.146 122.139 119.950 0.072 0.000 2.063 7 F HA -0.282 4.246 4.527 0.002 0.000 0.298 7 F C 2.272 178.097 175.800 0.041 0.000 1.109 7 F CA 1.998 60.038 58.000 0.067 0.000 1.212 7 F CB -0.029 39.106 39.000 0.225 0.000 0.973 7 F HN 0.033 nan 8.300 nan 0.000 0.480 8 E N 0.071 120.449 120.200 0.297 0.000 2.077 8 E HA -0.296 4.055 4.350 0.002 0.000 0.193 8 E C 2.147 178.742 176.600 -0.009 0.000 0.989 8 E CA 1.469 57.971 56.400 0.171 0.000 0.800 8 E CB -0.750 29.048 29.700 0.163 0.000 0.746 8 E HN 0.643 nan 8.360 nan 0.000 0.452 9 Q N 0.365 120.134 119.800 -0.051 0.000 2.084 9 Q HA -0.118 4.224 4.340 0.002 0.000 0.202 9 Q C 2.334 178.193 176.000 -0.235 0.000 0.978 9 Q CA 1.074 56.810 55.803 -0.112 0.000 0.844 9 Q CB -0.057 28.626 28.738 -0.092 0.000 0.898 9 Q HN 0.252 nan 8.270 nan 0.000 0.426 10 I N 0.725 121.047 120.570 -0.415 0.000 2.226 10 I HA -0.257 3.914 4.170 0.002 0.000 0.245 10 I C 1.827 177.581 176.117 -0.604 0.000 1.100 10 I CA 1.134 61.998 61.300 -0.728 0.000 1.374 10 I CB -0.268 36.857 38.000 -1.460 0.000 1.057 10 I HN 0.192 nan 8.210 nan 0.000 0.413 11 D N 0.890 121.054 120.400 -0.394 0.000 2.117 11 D HA -0.202 4.439 4.640 0.002 0.000 0.197 11 D C 2.157 178.411 176.300 -0.077 0.000 0.987 11 D CA 1.199 55.130 54.000 -0.114 0.000 0.829 11 D CB -0.066 40.697 40.800 -0.062 0.000 0.961 11 D HN 0.177 nan 8.370 nan 0.000 0.460 12 K N 0.148 120.496 120.400 -0.087 0.000 2.057 12 K HA -0.084 4.237 4.320 0.002 0.000 0.206 12 K C 1.774 178.334 176.600 -0.068 0.000 1.050 12 K CA 1.463 57.720 56.287 -0.051 0.000 0.935 12 K CB -0.000 32.478 32.500 -0.036 0.000 0.715 12 K HN 0.138 nan 8.250 nan 0.000 0.439 13 S N -0.727 114.904 115.700 -0.114 0.000 2.593 13 S HA 0.112 4.583 4.470 0.002 0.000 0.217 13 S C 1.000 175.534 174.600 -0.110 0.000 0.966 13 S CA 0.324 58.458 58.200 -0.109 0.000 0.914 13 S CB 0.151 63.273 63.200 -0.131 0.000 0.776 13 S HN 0.479 nan 8.310 nan 0.000 0.523 14 G N 1.736 110.469 108.800 -0.113 0.000 2.338 14 G HA2 -0.252 3.709 3.960 0.002 0.000 0.296 14 G HA3 -0.252 3.709 3.960 0.002 0.000 0.296 14 G C 0.296 175.140 174.900 -0.094 0.000 1.040 14 G CA 0.368 45.429 45.100 -0.065 0.000 1.004 14 G HN 1.329 nan 8.290 nan 0.000 0.509 15 S N -2.394 113.162 115.700 -0.239 0.000 2.651 15 S HA 0.272 4.743 4.470 0.002 0.000 0.246 15 S C 1.285 175.727 174.600 -0.263 0.000 1.039 15 S CA 0.193 58.256 58.200 -0.228 0.000 1.013 15 S CB -0.168 62.883 63.200 -0.249 0.000 0.861 15 S HN 0.515 nan 8.310 nan 0.000 0.485 16 W N 2.099 123.342 121.300 -0.097 0.000 2.358 16 W HA -0.024 4.638 4.660 0.002 0.000 0.303 16 W C 2.712 179.238 176.519 0.013 0.000 1.208 16 W CA 1.101 58.397 57.345 -0.080 0.000 1.274 16 W CB -0.445 28.942 29.460 -0.122 0.000 1.138 16 W HN 0.504 nan 8.180 nan 0.000 0.515 17 A N 0.568 123.523 122.820 0.224 0.000 1.883 17 A HA -0.173 4.148 4.320 0.002 0.000 0.217 17 A C 2.059 179.737 177.584 0.157 0.000 1.186 17 A CA 2.701 54.854 52.037 0.193 0.000 0.624 17 A CB -1.363 17.711 19.000 0.123 0.000 0.822 17 A HN 0.234 nan 8.150 nan 0.000 0.444 18 A N -0.193 122.666 122.820 0.065 0.000 1.898 18 A HA -0.033 4.288 4.320 0.002 0.000 0.216 18 A C 2.051 179.649 177.584 0.024 0.000 1.181 18 A CA 1.508 53.557 52.037 0.019 0.000 0.620 18 A CB -0.488 18.492 19.000 -0.033 0.000 0.819 18 A HN 0.422 nan 8.150 nan 0.000 0.442 19 I N -1.445 119.133 120.570 0.014 0.000 2.163 19 I HA -0.248 3.923 4.170 0.002 0.000 0.243 19 I C 2.448 178.658 176.117 0.155 0.000 1.085 19 I CA 1.816 63.135 61.300 0.032 0.000 1.347 19 I CB -1.380 36.578 38.000 -0.071 0.000 1.044 19 I HN 0.560 nan 8.210 nan 0.000 0.408 20 Y N 1.965 122.334 120.300 0.114 0.000 2.181 20 Y HA -0.294 4.257 4.550 0.002 0.000 0.288 20 Y C 2.784 178.747 175.900 0.103 0.000 1.146 20 Y CA 2.041 60.226 58.100 0.141 0.000 1.164 20 Y CB -0.476 38.083 38.460 0.165 0.000 0.982 20 Y HN 0.136 nan 8.280 nan 0.000 0.515 21 Q N 0.769 120.560 119.800 -0.015 0.000 2.135 21 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 21 Q C 1.626 177.588 176.000 -0.065 0.000 0.981 21 Q CA 2.214 57.963 55.803 -0.091 0.000 0.856 21 Q CB -0.566 28.168 28.738 -0.006 0.000 0.902 21 Q HN 0.503 nan 8.270 nan 0.000 0.425 22 D N -0.418 119.969 120.400 -0.021 0.000 2.117 22 D HA -0.140 4.501 4.640 0.002 0.000 0.197 22 D C 1.888 178.207 176.300 0.030 0.000 0.987 22 D CA 1.235 55.242 54.000 0.013 0.000 0.829 22 D CB -0.208 40.600 40.800 0.013 0.000 0.961 22 D HN 0.350 nan 8.370 nan 0.000 0.460 23 I N 0.743 121.309 120.570 -0.008 0.000 2.163 23 I HA -0.267 3.905 4.170 0.002 0.000 0.243 23 I C 2.525 178.603 176.117 -0.066 0.000 1.085 23 I CA 1.117 62.410 61.300 -0.012 0.000 1.347 23 I CB -0.108 37.912 38.000 0.032 0.000 1.044 23 I HN -0.068 nan 8.210 nan 0.000 0.408 24 R N -0.584 119.806 120.500 -0.183 0.000 2.091 24 R HA -0.228 4.113 4.340 0.002 0.000 0.238 24 R C 2.406 178.683 176.300 -0.038 0.000 1.136 24 R CA 1.564 57.572 56.100 -0.154 0.000 0.959 24 R CB -0.777 29.380 30.300 -0.239 0.000 0.856 24 R HN 0.543 nan 8.270 nan 0.000 0.437 25 H N 0.585 119.599 119.070 -0.092 0.000 2.353 25 H HA -0.080 4.477 4.556 0.002 0.000 0.300 25 H C 1.331 176.626 175.328 -0.054 0.000 1.090 25 H CA 1.246 57.256 56.048 -0.062 0.000 1.327 25 H CB 0.466 30.197 29.762 -0.052 0.000 1.383 25 H HN 0.086 nan 8.280 nan 0.000 0.508 26 E N 0.684 120.861 120.200 -0.038 0.000 2.435 26 E HA 0.119 4.470 4.350 0.002 0.000 0.195 26 E C 0.568 177.113 176.600 -0.091 0.000 1.029 26 E CA 0.223 56.576 56.400 -0.077 0.000 0.865 26 E CB -0.040 29.667 29.700 0.011 0.000 0.833 26 E HN 0.398 nan 8.360 nan 0.000 0.510 27 A N 1.156 123.935 122.820 -0.069 0.000 2.483 27 A HA 0.164 4.485 4.320 0.002 0.000 0.238 27 A C 0.559 178.080 177.584 -0.104 0.000 1.070 27 A CA -0.137 51.877 52.037 -0.038 0.000 0.770 27 A CB 0.272 19.279 19.000 0.011 0.000 1.008 27 A HN 0.040 nan 8.150 nan 0.000 0.497 28 S N 0.723 116.355 115.700 -0.113 0.000 2.558 28 S HA 0.175 4.646 4.470 0.002 0.000 0.287 28 S C -0.110 174.265 174.600 -0.374 0.000 1.321 28 S CA 0.344 58.330 58.200 -0.357 0.000 1.048 28 S CB 0.289 63.275 63.200 -0.357 0.000 0.844 28 S HN 0.717 nan 8.310 nan 0.000 0.512 29 D N 1.205 121.210 120.400 -0.658 0.000 2.469 29 D HA 0.511 5.153 4.640 0.002 0.000 0.251 29 D C -1.380 174.471 176.300 -0.749 0.000 1.173 29 D CA -0.362 53.369 54.000 -0.450 0.000 0.882 29 D CB 0.269 40.926 40.800 -0.237 0.000 1.129 29 D HN 0.177 nan 8.370 nan 0.000 0.549 30 F N 2.774 122.386 119.950 -0.563 0.000 2.579 30 F HA 0.565 5.093 4.527 0.002 0.000 0.324 30 F C -1.702 174.028 175.800 -0.116 0.000 1.058 30 F CA -2.190 55.514 58.000 -0.494 0.000 0.944 30 F CB 1.244 39.748 39.000 -0.826 0.000 1.245 30 F HN 0.121 nan 8.300 nan 0.000 0.477 31 P HA 0.127 nan 4.420 nan 0.000 0.271 31 P C -0.670 176.797 177.300 0.279 0.000 1.218 31 P CA -0.186 63.030 63.100 0.193 0.000 0.780 31 P CB 0.470 32.250 31.700 0.134 0.000 0.901 32 C N 2.884 122.323 119.300 0.231 0.000 2.667 32 C HA 0.288 4.749 4.460 0.002 0.000 0.261 32 C C 2.124 177.176 174.990 0.104 0.000 1.590 32 C CA -0.440 58.699 59.018 0.202 0.000 1.668 32 C CB -1.556 26.303 27.740 0.199 0.000 2.962 32 C HN 0.736 nan 8.230 nan 0.000 0.525 33 R N 1.016 121.568 120.500 0.086 0.000 2.096 33 R HA -0.142 4.199 4.340 0.002 0.000 0.240 33 R C 1.705 178.000 176.300 -0.008 0.000 1.139 33 R CA 1.979 58.102 56.100 0.038 0.000 0.952 33 R CB -0.152 30.173 30.300 0.041 0.000 0.854 33 R HN 0.474 nan 8.270 nan 0.000 0.436 34 V N 0.950 120.864 119.914 0.001 0.000 2.307 34 V HA -0.206 3.915 4.120 0.002 0.000 0.245 34 V C 2.564 178.481 176.094 -0.295 0.000 1.045 34 V CA 1.821 64.079 62.300 -0.070 0.000 1.024 34 V CB -0.855 30.994 31.823 0.044 0.000 0.651 34 V HN 0.542 nan 8.190 nan 0.000 0.449 35 A N -0.306 122.363 122.820 -0.251 0.000 1.948 35 A HA -0.212 4.109 4.320 0.002 0.000 0.220 35 A C 2.068 179.465 177.584 -0.311 0.000 1.177 35 A CA 1.697 53.471 52.037 -0.439 0.000 0.636 35 A CB -0.319 18.681 19.000 0.000 0.000 0.815 35 A HN 0.430 nan 8.150 nan 0.000 0.449 36 K N -0.287 120.023 120.400 -0.150 0.000 2.404 36 K HA 0.288 4.609 4.320 0.002 0.000 0.194 36 K C 0.121 176.666 176.600 -0.092 0.000 1.023 36 K CA -0.141 56.093 56.287 -0.088 0.000 1.094 36 K CB -0.392 32.094 32.500 -0.024 0.000 0.841 36 K HN 0.488 nan 8.250 nan 0.000 0.523 37 L N 2.350 123.494 121.223 -0.132 0.000 2.525 37 L HA -0.024 4.317 4.340 0.002 0.000 0.278 37 L C -1.114 175.703 176.870 -0.089 0.000 1.218 37 L CA -1.019 53.761 54.840 -0.100 0.000 0.878 37 L CB 0.049 42.043 42.059 -0.108 0.000 1.127 37 L HN -0.102 nan 8.230 nan 0.000 0.492 38 P HA -0.230 nan 4.420 nan 0.000 0.217 38 P C 1.176 178.454 177.300 -0.037 0.000 1.151 38 P CA 1.425 64.503 63.100 -0.037 0.000 0.849 38 P CB 0.052 31.740 31.700 -0.021 0.000 0.787 39 K N -1.452 118.924 120.400 -0.040 0.000 2.362 39 K HA -0.062 4.260 4.320 0.002 0.000 0.200 39 K C 1.121 177.702 176.600 -0.032 0.000 1.046 39 K CA 1.291 57.563 56.287 -0.025 0.000 0.952 39 K CB -0.529 31.961 32.500 -0.016 0.000 0.753 39 K HN 0.065 nan 8.250 nan 0.000 0.466 40 N N 1.197 119.844 118.700 -0.088 0.000 2.236 40 N HA 0.006 4.747 4.740 0.002 0.000 0.196 40 N C 0.938 176.407 175.510 -0.067 0.000 1.114 40 N CA 0.226 53.202 53.050 -0.123 0.000 0.859 40 N CB 0.496 38.721 38.487 -0.437 0.000 0.982 40 N HN 0.325 nan 8.380 nan 0.000 0.493 41 K N 1.816 122.189 120.400 -0.044 0.000 2.044 41 K HA -0.160 4.161 4.320 0.002 0.000 0.210 41 K C 1.150 177.757 176.600 0.011 0.000 1.049 41 K CA 1.682 57.958 56.287 -0.017 0.000 0.927 41 K CB 0.070 32.563 32.500 -0.011 0.000 0.713 41 K HN 0.183 nan 8.250 nan 0.000 0.443 42 N N 0.270 118.985 118.700 0.024 0.000 2.461 42 N HA -0.090 4.651 4.740 0.002 0.000 0.188 42 N C 0.710 176.257 175.510 0.062 0.000 1.134 42 N CA 0.605 53.675 53.050 0.034 0.000 0.878 42 N CB -0.001 38.505 38.487 0.032 0.000 0.972 42 N HN 0.209 nan 8.380 nan 0.000 0.456 43 R N -0.721 119.842 120.500 0.105 0.000 2.334 43 R HA 0.217 4.558 4.340 0.002 0.000 0.216 43 R C -0.458 175.943 176.300 0.168 0.000 0.905 43 R CA -0.107 56.100 56.100 0.178 0.000 1.064 43 R CB 0.098 30.594 30.300 0.326 0.000 1.046 43 R HN 0.174 nan 8.270 nan 0.000 0.508 44 N N 0.920 119.683 118.700 0.106 0.000 2.392 44 N HA 0.102 4.843 4.740 0.002 0.000 0.283 44 N C 0.214 175.701 175.510 -0.038 0.000 1.003 44 N CA -0.162 52.931 53.050 0.072 0.000 0.892 44 N CB 2.008 40.548 38.487 0.088 0.000 1.193 44 N HN 0.023 nan 8.380 nan 0.000 0.487 45 R N 1.949 122.366 120.500 -0.139 0.000 2.115 45 R HA -0.009 4.332 4.340 0.002 0.000 0.226 45 R C -0.420 175.566 176.300 -0.523 0.000 1.100 45 R CA 1.356 57.214 56.100 -0.402 0.000 0.980 45 R CB 0.212 30.147 30.300 -0.609 0.000 0.875 45 R HN 0.476 nan 8.270 nan 0.000 0.445 46 Y N -0.710 119.611 120.300 0.034 0.000 2.406 46 Y HA 0.323 4.874 4.550 0.002 0.000 0.340 46 Y C 0.706 176.628 175.900 0.036 0.000 0.975 46 Y CA -1.246 56.876 58.100 0.036 0.000 1.056 46 Y CB 1.494 39.978 38.460 0.039 0.000 1.210 46 Y HN -0.195 nan 8.280 nan 0.000 0.448 47 R N 0.656 121.275 120.500 0.198 0.000 2.103 47 R HA -0.177 4.165 4.340 0.002 0.000 0.242 47 R C -0.125 176.241 176.300 0.110 0.000 1.142 47 R CA 2.254 58.425 56.100 0.118 0.000 0.960 47 R CB 0.127 30.483 30.300 0.093 0.000 0.858 47 R HN 0.751 nan 8.270 nan 0.000 0.439 48 D N -0.569 119.905 120.400 0.123 0.000 2.402 48 D HA 0.112 4.753 4.640 0.002 0.000 0.216 48 D C -0.753 175.598 176.300 0.084 0.000 1.128 48 D CA 0.154 54.206 54.000 0.087 0.000 0.833 48 D CB 1.050 41.889 40.800 0.064 0.000 0.971 48 D HN -0.049 nan 8.370 nan 0.000 0.503 49 V N 0.892 120.877 119.914 0.118 0.000 2.376 49 V HA 0.419 4.540 4.120 0.002 0.000 0.287 49 V C -0.095 176.052 176.094 0.088 0.000 1.015 49 V CA -0.405 61.950 62.300 0.092 0.000 0.834 49 V CB 1.681 33.581 31.823 0.128 0.000 1.001 49 V HN -0.118 nan 8.190 nan 0.000 0.428 50 S N 6.037 121.760 115.700 0.038 0.000 2.569 50 S HA 0.692 5.163 4.470 0.002 0.000 0.280 50 S C -2.924 171.654 174.600 -0.038 0.000 1.111 50 S CA -1.122 57.112 58.200 0.056 0.000 0.887 50 S CB 2.856 66.107 63.200 0.085 0.000 1.095 50 S HN 0.571 nan 8.310 nan 0.000 0.476 51 P HA 0.347 nan 4.420 nan 0.000 0.280 51 P C -0.873 176.447 177.300 0.034 0.000 1.244 51 P CA -0.461 62.599 63.100 -0.066 0.000 0.784 51 P CB 0.123 31.829 31.700 0.010 0.000 0.913 52 F N 1.637 121.628 119.950 0.067 0.000 2.602 52 F HA -0.025 4.503 4.527 0.002 0.000 0.367 52 F C 1.887 177.692 175.800 0.009 0.000 1.126 52 F CA 0.381 58.421 58.000 0.067 0.000 1.321 52 F CB -0.550 38.478 39.000 0.047 0.000 1.094 52 F HN 0.329 nan 8.300 nan 0.000 0.594 53 D N 0.651 121.212 120.400 0.268 0.000 2.123 53 D HA -0.243 4.399 4.640 0.002 0.000 0.196 53 D C 2.035 178.397 176.300 0.103 0.000 0.992 53 D CA 2.263 56.360 54.000 0.161 0.000 0.833 53 D CB -0.488 40.398 40.800 0.143 0.000 0.954 53 D HN 0.822 nan 8.370 nan 0.000 0.455 54 H N -0.060 119.041 119.070 0.052 0.000 2.457 54 H HA 0.044 4.601 4.556 0.002 0.000 0.294 54 H C 1.442 176.796 175.328 0.043 0.000 1.064 54 H CA 1.794 57.824 56.048 -0.030 0.000 1.330 54 H CB -0.140 29.486 29.762 -0.227 0.000 1.395 54 H HN 0.065 nan 8.280 nan 0.000 0.541 55 S N 0.344 115.782 115.700 -0.437 0.000 2.629 55 S HA 0.140 4.612 4.470 0.002 0.000 0.236 55 S C 0.691 175.262 174.600 -0.048 0.000 1.010 55 S CA -0.765 57.317 58.200 -0.196 0.000 0.981 55 S CB -0.073 63.013 63.200 -0.191 0.000 0.919 55 S HN 0.619 nan 8.310 nan 0.000 0.514 56 R N 1.363 121.848 120.500 -0.026 0.000 2.679 56 R HA 0.283 4.624 4.340 0.002 0.000 0.268 56 R C -0.299 175.987 176.300 -0.023 0.000 1.044 56 R CA -0.459 55.634 56.100 -0.013 0.000 1.105 56 R CB 0.132 30.456 30.300 0.040 0.000 0.989 56 R HN 0.125 nan 8.270 nan 0.000 0.447 57 I N 2.893 123.422 120.570 -0.068 0.000 2.416 57 I HA 0.100 4.271 4.170 0.002 0.000 0.288 57 I C 0.430 176.504 176.117 -0.073 0.000 1.051 57 I CA -0.149 61.107 61.300 -0.073 0.000 1.375 57 I CB 0.935 38.863 38.000 -0.121 0.000 1.407 57 I HN 0.645 nan 8.210 nan 0.000 0.516 58 K N 6.798 127.193 120.400 -0.007 0.000 2.183 58 K HA 0.511 4.832 4.320 0.002 0.000 0.274 58 K C -0.455 176.170 176.600 0.041 0.000 1.009 58 K CA -0.686 55.616 56.287 0.025 0.000 0.888 58 K CB 1.622 34.169 32.500 0.078 0.000 1.078 58 K HN 0.413 nan 8.250 nan 0.000 0.459 59 L N 2.906 124.123 121.223 -0.010 0.000 2.452 59 L HA 0.112 4.454 4.340 0.002 0.000 0.267 59 L C 1.345 178.307 176.870 0.153 0.000 1.188 59 L CA -0.122 54.708 54.840 -0.018 0.000 0.821 59 L CB 0.310 42.324 42.059 -0.075 0.000 1.102 59 L HN 0.756 nan 8.230 nan 0.000 0.470 60 H N -0.232 118.842 119.070 0.008 0.000 2.563 60 H HA 0.002 4.559 4.556 0.002 0.000 0.264 60 H C 0.529 175.871 175.328 0.022 0.000 0.957 60 H CA -0.455 55.606 56.048 0.022 0.000 1.173 60 H CB 0.420 30.209 29.762 0.044 0.000 1.420 60 H HN 0.619 nan 8.280 nan 0.000 0.551 61 Q N 1.155 121.033 119.800 0.130 0.000 2.726 61 Q HA 0.001 4.342 4.340 0.002 0.000 0.242 61 Q C -0.112 175.926 176.000 0.063 0.000 1.130 61 Q CA 0.389 56.237 55.803 0.075 0.000 1.031 61 Q CB 1.068 29.836 28.738 0.051 0.000 1.326 61 Q HN 0.178 nan 8.270 nan 0.000 0.572 62 E N -0.167 120.057 120.200 0.041 0.000 3.108 62 E HA -0.192 4.159 4.350 0.002 0.000 0.187 62 E C 0.713 177.329 176.600 0.028 0.000 0.979 62 E CA 0.974 57.395 56.400 0.034 0.000 2.237 62 E CB -1.803 27.921 29.700 0.040 0.000 1.657 62 E HN 0.961 nan 8.360 nan 0.000 0.607 63 D N 1.169 121.586 120.400 0.029 0.000 2.149 63 D HA -0.084 4.558 4.640 0.002 0.000 0.201 63 D C 0.448 176.760 176.300 0.021 0.000 0.972 63 D CA 1.239 55.255 54.000 0.027 0.000 0.835 63 D CB 0.170 40.990 40.800 0.035 0.000 0.966 63 D HN 0.094 nan 8.370 nan 0.000 0.476 64 N N 0.340 119.046 118.700 0.010 0.000 2.578 64 N HA 0.023 4.764 4.740 0.002 0.000 0.282 64 N C -1.188 174.312 175.510 -0.017 0.000 1.119 64 N CA -0.385 52.669 53.050 0.006 0.000 0.948 64 N CB 1.847 40.336 38.487 0.004 0.000 1.546 64 N HN -0.035 nan 8.380 nan 0.000 0.525 65 D N 1.770 122.182 120.400 0.020 0.000 2.325 65 D HA -0.008 4.633 4.640 0.002 0.000 0.225 65 D C -0.106 176.193 176.300 -0.001 0.000 1.096 65 D CA 0.031 54.036 54.000 0.009 0.000 0.844 65 D CB -0.472 40.354 40.800 0.042 0.000 0.925 65 D HN 0.421 nan 8.370 nan 0.000 0.513 66 Y N 0.914 121.149 120.300 -0.107 0.000 2.336 66 Y HA 0.470 5.021 4.550 0.002 0.000 0.335 66 Y C -0.662 175.161 175.900 -0.129 0.000 1.046 66 Y CA -1.006 57.040 58.100 -0.090 0.000 1.198 66 Y CB 0.560 38.985 38.460 -0.058 0.000 1.182 66 Y HN 0.001 nan 8.280 nan 0.000 0.502 67 I N 6.139 126.098 120.570 -1.017 0.000 2.769 67 I HA 0.297 4.468 4.170 0.002 0.000 0.298 67 I C -1.181 174.293 176.117 -1.072 0.000 1.128 67 I CA -0.968 59.828 61.300 -0.840 0.000 1.031 67 I CB 1.682 39.452 38.000 -0.383 0.000 1.235 67 I HN 0.645 nan 8.210 nan 0.000 0.423 68 N N 6.187 124.516 118.700 -0.618 0.000 2.605 68 N HA 0.505 5.246 4.740 0.002 0.000 0.258 68 N C -1.268 174.123 175.510 -0.197 0.000 1.156 68 N CA 0.218 53.098 53.050 -0.283 0.000 1.008 68 N CB 0.313 38.783 38.487 -0.028 0.000 1.354 68 N HN 0.683 nan 8.380 nan 0.000 0.509 69 A N 1.610 124.305 122.820 -0.208 0.000 2.577 69 A HA 0.615 4.936 4.320 0.002 0.000 0.297 69 A C -1.129 176.386 177.584 -0.114 0.000 1.060 69 A CA -0.655 51.293 52.037 -0.149 0.000 0.697 69 A CB 1.073 19.964 19.000 -0.182 0.000 1.281 69 A HN 0.333 nan 8.150 nan 0.000 0.402 70 S N 0.516 116.172 115.700 -0.073 0.000 2.538 70 S HA 0.601 5.072 4.470 0.002 0.000 0.288 70 S C -1.040 173.555 174.600 -0.009 0.000 1.108 70 S CA -0.490 57.688 58.200 -0.035 0.000 0.971 70 S CB 1.539 64.723 63.200 -0.026 0.000 1.041 70 S HN 1.089 nan 8.310 nan 0.000 0.483 71 L N 4.359 125.585 121.223 0.005 0.000 2.283 71 L HA 0.476 4.818 4.340 0.002 0.000 0.287 71 L C -0.847 175.990 176.870 -0.054 0.000 1.073 71 L CA -0.063 54.766 54.840 -0.018 0.000 0.822 71 L CB 0.012 42.057 42.059 -0.024 0.000 1.186 71 L HN 0.566 nan 8.230 nan 0.000 0.436 72 I N 5.762 126.278 120.570 -0.090 0.000 2.281 72 I HA 0.179 4.351 4.170 0.002 0.000 0.293 72 I C 0.198 176.049 176.117 -0.443 0.000 1.085 72 I CA -0.209 60.931 61.300 -0.267 0.000 1.257 72 I CB 0.395 38.417 38.000 0.037 0.000 1.430 72 I HN 0.651 nan 8.210 nan 0.000 0.489 73 K N 7.657 127.459 120.400 -0.998 0.000 2.347 73 K HA 0.355 4.676 4.320 0.002 0.000 0.262 73 K C -0.497 175.825 176.600 -0.463 0.000 1.052 73 K CA -0.667 55.288 56.287 -0.553 0.000 0.946 73 K CB 0.691 32.977 32.500 -0.358 0.000 1.220 73 K HN 0.372 nan 8.250 nan 0.000 0.450 74 M N 3.979 123.454 119.600 -0.209 0.000 2.319 74 M HA 0.055 4.536 4.480 0.002 0.000 0.343 74 M C 0.958 177.244 176.300 -0.023 0.000 1.364 74 M CA 0.227 55.494 55.300 -0.056 0.000 1.292 74 M CB 0.442 33.066 32.600 0.040 0.000 1.432 74 M HN 0.714 nan 8.290 nan 0.000 0.448 75 E N 2.724 122.936 120.200 0.020 0.000 2.031 75 E HA -0.224 4.128 4.350 0.002 0.000 0.193 75 E C 1.474 178.088 176.600 0.024 0.000 0.994 75 E CA 1.677 58.094 56.400 0.028 0.000 0.800 75 E CB 0.269 30.011 29.700 0.068 0.000 0.752 75 E HN 0.763 nan 8.360 nan 0.000 0.447 76 E N -0.391 119.834 120.200 0.041 0.000 2.072 76 E HA -0.174 4.177 4.350 0.002 0.000 0.191 76 E C 1.859 178.471 176.600 0.021 0.000 0.985 76 E CA 0.925 57.345 56.400 0.033 0.000 0.801 76 E CB -0.113 29.613 29.700 0.045 0.000 0.750 76 E HN 0.333 nan 8.360 nan 0.000 0.452 77 A N 0.305 123.138 122.820 0.022 0.000 2.066 77 A HA -0.125 4.197 4.320 0.002 0.000 0.218 77 A C 0.825 178.399 177.584 -0.018 0.000 1.157 77 A CA 0.981 53.024 52.037 0.011 0.000 0.670 77 A CB -0.169 18.849 19.000 0.030 0.000 0.804 77 A HN 0.428 nan 8.150 nan 0.000 0.453 78 Q N -1.839 117.943 119.800 -0.030 0.000 2.478 78 Q HA -0.208 4.134 4.340 0.002 0.000 0.286 78 Q C -0.031 175.913 176.000 -0.094 0.000 1.299 78 Q CA 1.096 56.867 55.803 -0.052 0.000 0.826 78 Q CB -1.469 27.246 28.738 -0.039 0.000 1.199 78 Q HN 0.776 nan 8.270 nan 0.000 0.451 79 R N -0.173 120.248 120.500 -0.133 0.000 2.651 79 R HA 0.664 5.005 4.340 0.002 0.000 0.278 79 R C -1.303 174.791 176.300 -0.344 0.000 1.010 79 R CA -0.368 55.579 56.100 -0.255 0.000 0.896 79 R CB 1.938 32.057 30.300 -0.302 0.000 1.211 79 R HN 0.062 nan 8.270 nan 0.000 0.456 80 S N 1.604 117.039 115.700 -0.441 0.000 2.599 80 S HA 0.648 5.119 4.470 0.002 0.000 0.294 80 S C -1.732 172.539 174.600 -0.549 0.000 1.094 80 S CA -0.527 57.444 58.200 -0.381 0.000 0.931 80 S CB 1.198 64.269 63.200 -0.215 0.000 1.093 80 S HN 0.450 nan 8.310 nan 0.000 0.488 81 Y N 0.083 120.338 120.300 -0.075 0.000 2.524 81 Y HA 0.577 5.129 4.550 0.002 0.000 0.347 81 Y C -0.432 175.432 175.900 -0.059 0.000 1.005 81 Y CA -0.917 57.161 58.100 -0.037 0.000 1.025 81 Y CB 1.009 39.474 38.460 0.009 0.000 1.275 81 Y HN 0.444 nan 8.280 nan 0.000 0.460 82 I N 3.694 124.321 120.570 0.094 0.000 2.321 82 I HA 0.279 4.450 4.170 0.002 0.000 0.291 82 I C -1.173 174.960 176.117 0.025 0.000 0.998 82 I CA -0.527 60.781 61.300 0.013 0.000 1.227 82 I CB 0.856 38.814 38.000 -0.070 0.000 1.368 82 I HN 0.301 nan 8.210 nan 0.000 0.466 83 L N 6.218 127.449 121.223 0.013 0.000 2.307 83 L HA 0.617 4.958 4.340 0.002 0.000 0.284 83 L C 0.110 176.969 176.870 -0.019 0.000 1.023 83 L CA 0.125 54.968 54.840 0.005 0.000 0.810 83 L CB 1.796 43.854 42.059 -0.001 0.000 1.231 83 L HN 0.523 nan 8.230 nan 0.000 0.423 84 T N 1.590 116.145 114.554 0.002 0.000 2.864 84 T HA 0.450 4.801 4.350 0.002 0.000 0.299 84 T C -1.028 173.673 174.700 0.001 0.000 1.166 84 T CA -0.683 61.403 62.100 -0.023 0.000 1.007 84 T CB 1.353 70.192 68.868 -0.049 0.000 1.219 84 T HN 0.657 nan 8.240 nan 0.000 0.506 85 Q N 1.255 121.034 119.800 -0.035 0.000 2.382 85 Q HA 0.540 4.881 4.340 0.002 0.000 0.229 85 Q C 0.582 176.491 176.000 -0.150 0.000 1.006 85 Q CA -0.739 55.047 55.803 -0.028 0.000 0.916 85 Q CB 0.111 28.835 28.738 -0.023 0.000 1.235 85 Q HN 0.763 nan 8.270 nan 0.000 0.512 86 G N 2.060 110.790 108.800 -0.116 0.000 2.313 86 G HA2 0.264 4.225 3.960 0.002 0.000 0.250 86 G HA3 0.264 4.225 3.960 0.002 0.000 0.250 86 G C -2.296 172.392 174.900 -0.353 0.000 1.281 86 G CA -0.914 44.007 45.100 -0.299 0.000 0.917 86 G HN 0.513 nan 8.290 nan 0.000 0.501 87 P HA 0.092 nan 4.420 nan 0.000 0.267 87 P C 0.157 177.325 177.300 -0.221 0.000 1.200 87 P CA -0.059 62.786 63.100 -0.425 0.000 0.772 87 P CB 0.934 32.214 31.700 -0.700 0.000 0.855 88 L N 4.387 125.524 121.223 -0.144 0.000 2.431 88 L HA 0.307 4.648 4.340 0.002 0.000 0.260 88 L C -1.153 175.684 176.870 -0.055 0.000 1.098 88 L CA -2.060 52.728 54.840 -0.087 0.000 0.800 88 L CB 0.472 42.490 42.059 -0.068 0.000 1.210 88 L HN 0.221 nan 8.230 nan 0.000 0.465 89 P HA -0.141 nan 4.420 nan 0.000 0.218 89 P C 0.480 177.775 177.300 -0.007 0.000 1.146 89 P CA 1.150 64.246 63.100 -0.007 0.000 0.813 89 P CB 0.021 31.716 31.700 -0.009 0.000 0.778 90 N N -2.023 116.661 118.700 -0.028 0.000 2.280 90 N HA 0.003 4.744 4.740 0.002 0.000 0.192 90 N C 0.730 176.141 175.510 -0.165 0.000 1.109 90 N CA 0.861 53.881 53.050 -0.051 0.000 0.855 90 N CB -0.789 37.694 38.487 -0.007 0.000 0.974 90 N HN 0.149 nan 8.380 nan 0.000 0.482 91 T N -4.095 110.370 114.554 -0.150 0.000 3.132 91 T HA 0.238 4.590 4.350 0.002 0.000 0.274 91 T C 1.434 176.012 174.700 -0.203 0.000 1.011 91 T CA -0.275 61.695 62.100 -0.216 0.000 0.899 91 T CB -0.888 67.998 68.868 0.030 0.000 1.089 91 T HN 0.093 nan 8.240 nan 0.000 0.543 92 C N 1.462 120.676 119.300 -0.144 0.000 2.440 92 C HA 0.208 4.669 4.460 0.002 0.000 0.278 92 C C 3.050 177.874 174.990 -0.278 0.000 1.295 92 C CA 0.847 59.796 59.018 -0.114 0.000 1.738 92 C CB -1.281 26.569 27.740 0.183 0.000 1.987 92 C HN 0.776 nan 8.230 nan 0.000 0.492 93 G N -0.373 108.288 108.800 -0.232 0.000 2.418 93 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 93 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 93 G C 1.115 175.965 174.900 -0.084 0.000 1.158 93 G CA 0.875 45.849 45.100 -0.210 0.000 0.771 93 G HN 0.736 nan 8.290 nan 0.000 0.545 94 H N -1.145 117.900 119.070 -0.042 0.000 2.352 94 H HA -0.064 4.493 4.556 0.002 0.000 0.299 94 H C 2.218 177.472 175.328 -0.123 0.000 1.097 94 H CA 1.108 57.117 56.048 -0.065 0.000 1.311 94 H CB -0.163 29.560 29.762 -0.064 0.000 1.377 94 H HN 0.376 nan 8.280 nan 0.000 0.504 95 F N 0.475 120.283 119.950 -0.235 0.000 2.095 95 F HA -0.244 4.284 4.527 0.002 0.000 0.298 95 F C 1.621 177.135 175.800 -0.476 0.000 1.104 95 F CA 1.441 59.161 58.000 -0.467 0.000 1.232 95 F CB -0.439 38.120 39.000 -0.735 0.000 0.987 95 F HN 0.108 nan 8.300 nan 0.000 0.475 96 W N 0.854 122.116 121.300 -0.064 0.000 2.436 96 W HA -0.064 4.597 4.660 0.002 0.000 0.284 96 W C 2.571 179.044 176.519 -0.077 0.000 1.225 96 W CA 1.092 58.376 57.345 -0.102 0.000 1.271 96 W CB -0.543 28.811 29.460 -0.177 0.000 1.114 96 W HN 0.137 nan 8.180 nan 0.000 0.559 97 E N 0.841 121.100 120.200 0.098 0.000 2.058 97 E HA -0.319 4.032 4.350 0.002 0.000 0.194 97 E C 2.132 178.738 176.600 0.009 0.000 0.997 97 E CA 1.818 58.264 56.400 0.076 0.000 0.801 97 E CB -0.379 29.353 29.700 0.053 0.000 0.746 97 E HN 0.303 nan 8.360 nan 0.000 0.450 98 M N 0.346 119.866 119.600 -0.134 0.000 2.086 98 M HA -0.172 4.309 4.480 0.002 0.000 0.261 98 M C 2.150 178.320 176.300 -0.216 0.000 1.067 98 M CA 1.517 56.678 55.300 -0.232 0.000 1.116 98 M CB -0.026 32.367 32.600 -0.344 0.000 1.348 98 M HN 0.090 nan 8.290 nan 0.000 0.407 99 V N 0.136 119.891 119.914 -0.265 0.000 2.324 99 V HA -0.336 3.785 4.120 0.002 0.000 0.250 99 V C 2.146 178.258 176.094 0.031 0.000 1.060 99 V CA 2.341 64.557 62.300 -0.140 0.000 1.042 99 V CB -1.183 30.608 31.823 -0.053 0.000 0.650 99 V HN 0.772 nan 8.190 nan 0.000 0.450 100 W N 1.165 122.451 121.300 -0.023 0.000 2.378 100 W HA -0.156 4.505 4.660 0.001 0.000 0.313 100 W C 2.364 178.853 176.519 -0.051 0.000 1.197 100 W CA 2.039 59.384 57.345 0.001 0.000 1.304 100 W CB -0.196 29.281 29.460 0.029 0.000 1.148 100 W HN 0.353 nan 8.180 nan 0.000 0.494 101 E N -0.290 119.966 120.200 0.094 0.000 2.150 101 E HA -0.233 4.118 4.350 0.002 0.000 0.193 101 E C 1.977 178.488 176.600 -0.148 0.000 0.985 101 E CA 1.004 57.355 56.400 -0.080 0.000 0.814 101 E CB -0.188 29.267 29.700 -0.409 0.000 0.752 101 E HN 0.201 nan 8.360 nan 0.000 0.466 102 Q N 0.176 119.884 119.800 -0.153 0.000 2.403 102 Q HA 0.050 4.391 4.340 0.002 0.000 0.203 102 Q C 0.028 175.958 176.000 -0.118 0.000 0.932 102 Q CA 0.267 55.996 55.803 -0.123 0.000 0.945 102 Q CB 0.404 29.062 28.738 -0.134 0.000 1.045 102 Q HN 0.201 nan 8.270 nan 0.000 0.511 103 K N 0.204 120.502 120.400 -0.169 0.000 3.129 103 K HA -0.104 4.217 4.320 0.002 0.000 0.273 103 K C -0.527 176.005 176.600 -0.112 0.000 1.123 103 K CA 0.361 56.537 56.287 -0.184 0.000 0.800 103 K CB -1.939 30.478 32.500 -0.139 0.000 1.238 103 K HN 0.069 nan 8.250 nan 0.000 0.492 104 S N 0.275 115.912 115.700 -0.105 0.000 2.572 104 S HA 0.147 4.619 4.470 0.002 0.000 0.279 104 S C 1.244 175.789 174.600 -0.093 0.000 1.341 104 S CA -0.291 57.863 58.200 -0.077 0.000 1.043 104 S CB 1.592 64.745 63.200 -0.078 0.000 0.887 104 S HN 0.433 nan 8.310 nan 0.000 0.516 105 R N 1.689 122.100 120.500 -0.149 0.000 2.225 105 R HA 0.273 4.615 4.340 0.002 0.000 0.194 105 R C 0.630 176.905 176.300 -0.041 0.000 0.957 105 R CA 0.638 56.594 56.100 -0.239 0.000 1.042 105 R CB -0.032 29.835 30.300 -0.721 0.000 1.004 105 R HN 0.667 nan 8.270 nan 0.000 0.509 106 G N -0.399 108.424 108.800 0.039 0.000 2.519 106 G HA2 0.584 4.545 3.960 0.002 0.000 0.307 106 G HA3 0.584 4.545 3.960 0.002 0.000 0.307 106 G C -1.732 173.277 174.900 0.182 0.000 1.266 106 G CA -0.504 44.710 45.100 0.189 0.000 0.970 106 G HN 0.004 nan 8.290 nan 0.000 0.481 107 V N 1.128 121.199 119.914 0.261 0.000 2.531 107 V HA 0.473 4.595 4.120 0.002 0.000 0.301 107 V C -0.451 175.734 176.094 0.151 0.000 1.034 107 V CA -0.673 61.768 62.300 0.234 0.000 0.865 107 V CB 1.782 33.863 31.823 0.430 0.000 0.995 107 V HN 0.567 nan 8.190 nan 0.000 0.424 108 V N 6.186 126.117 119.914 0.029 0.000 2.384 108 V HA 0.506 4.628 4.120 0.002 0.000 0.287 108 V C -0.089 175.832 176.094 -0.288 0.000 1.020 108 V CA -0.354 61.885 62.300 -0.103 0.000 0.850 108 V CB 1.557 33.171 31.823 -0.349 0.000 0.987 108 V HN 0.905 nan 8.190 nan 0.000 0.436 109 M N 5.952 125.348 119.600 -0.339 0.000 2.167 109 M HA 0.514 4.995 4.480 0.002 0.000 0.333 109 M C -0.597 175.548 176.300 -0.257 0.000 1.030 109 M CA -0.377 54.571 55.300 -0.587 0.000 0.963 109 M CB 1.236 33.502 32.600 -0.558 0.000 1.589 109 M HN 0.573 nan 8.290 nan 0.000 0.431 110 L N 4.359 125.369 121.223 -0.355 0.000 2.808 110 L HA 0.272 4.613 4.340 0.002 0.000 0.246 110 L C 0.318 177.090 176.870 -0.164 0.000 1.153 110 L CA -0.349 54.336 54.840 -0.259 0.000 0.956 110 L CB -0.450 41.278 42.059 -0.552 0.000 1.270 110 L HN 0.720 nan 8.230 nan 0.000 0.528 111 N N -0.132 118.538 118.700 -0.050 0.000 2.545 111 N HA 0.443 5.184 4.740 0.002 0.000 0.289 111 N C -0.671 175.000 175.510 0.268 0.000 1.279 111 N CA -0.813 52.269 53.050 0.053 0.000 0.824 111 N CB 1.576 40.078 38.487 0.026 0.000 1.395 111 N HN -0.077 nan 8.380 nan 0.000 0.526 112 R N -0.343 120.305 120.500 0.248 0.000 2.643 112 R HA 0.332 4.674 4.340 0.002 0.000 0.272 112 R C 1.594 178.047 176.300 0.254 0.000 0.995 112 R CA -0.840 55.452 56.100 0.321 0.000 1.032 112 R CB 1.602 32.037 30.300 0.226 0.000 1.126 112 R HN 0.506 nan 8.270 nan 0.000 0.505 113 V N -0.588 119.485 119.914 0.266 0.000 2.343 113 V HA -0.065 4.056 4.120 0.002 0.000 0.247 113 V C 0.979 177.147 176.094 0.124 0.000 1.051 113 V CA 1.352 63.761 62.300 0.182 0.000 1.036 113 V CB -0.398 31.498 31.823 0.123 0.000 0.654 113 V HN 0.643 nan 8.190 nan 0.000 0.451 114 M N 1.076 120.745 119.600 0.115 0.000 2.205 114 M HA 0.512 4.993 4.480 0.002 0.000 0.344 114 M C -1.033 175.326 176.300 0.098 0.000 1.085 114 M CA -0.146 55.208 55.300 0.090 0.000 1.001 114 M CB 1.376 34.016 32.600 0.067 0.000 1.626 114 M HN 0.404 nan 8.290 nan 0.000 0.442 115 E N 4.149 124.405 120.200 0.094 0.000 2.272 115 E HA 0.326 4.678 4.350 0.002 0.000 0.269 115 E C -0.966 175.685 176.600 0.085 0.000 0.877 115 E CA -0.819 55.637 56.400 0.092 0.000 0.755 115 E CB 1.751 31.509 29.700 0.096 0.000 1.192 115 E HN 0.689 nan 8.360 nan 0.000 0.422 116 K N 1.123 121.568 120.400 0.076 0.000 3.035 116 K HA -0.284 4.037 4.320 0.002 0.000 0.262 116 K C 0.654 177.291 176.600 0.062 0.000 1.024 116 K CA 0.609 56.937 56.287 0.069 0.000 0.748 116 K CB -1.550 30.998 32.500 0.079 0.000 1.247 116 K HN 1.092 nan 8.250 nan 0.000 0.482 117 G N -0.744 108.090 108.800 0.057 0.000 2.184 117 G HA2 -0.352 3.609 3.960 0.002 0.000 0.264 117 G HA3 -0.352 3.609 3.960 0.002 0.000 0.264 117 G C -0.030 174.900 174.900 0.049 0.000 0.975 117 G CA 0.504 45.633 45.100 0.048 0.000 0.642 117 G HN 0.666 nan 8.290 nan 0.000 0.536 118 S N -0.577 115.159 115.700 0.061 0.000 2.566 118 S HA 0.762 5.233 4.470 0.002 0.000 0.298 118 S C -0.168 174.471 174.600 0.064 0.000 1.083 118 S CA -0.897 57.340 58.200 0.062 0.000 0.978 118 S CB 1.003 64.249 63.200 0.077 0.000 1.073 118 S HN 0.430 nan 8.310 nan 0.000 0.491 119 L N 4.690 125.943 121.223 0.050 0.000 2.295 119 L HA 0.422 4.763 4.340 0.002 0.000 0.288 119 L C 0.979 177.878 176.870 0.048 0.000 1.079 119 L CA 0.150 55.017 54.840 0.045 0.000 0.830 119 L CB 0.848 42.921 42.059 0.023 0.000 1.200 119 L HN 0.777 nan 8.230 nan 0.000 0.438 120 K N 1.496 121.941 120.400 0.075 0.000 2.367 120 K HA 0.155 4.476 4.320 0.002 0.000 0.194 120 K C 0.224 176.867 176.600 0.071 0.000 1.027 120 K CA 0.193 56.535 56.287 0.092 0.000 1.075 120 K CB 0.615 33.190 32.500 0.126 0.000 0.845 120 K HN 0.542 nan 8.250 nan 0.000 0.529 121 C N 0.260 119.602 119.300 0.070 0.000 3.247 121 C HA 0.595 5.056 4.460 0.002 0.000 0.375 121 C C -0.782 174.256 174.990 0.080 0.000 1.102 121 C CA -0.971 58.093 59.018 0.077 0.000 1.227 121 C CB 0.873 28.730 27.740 0.196 0.000 1.586 121 C HN 0.471 nan 8.230 nan 0.000 0.544 122 A N 3.117 125.971 122.820 0.056 0.000 2.346 122 A HA 0.538 4.859 4.320 0.002 0.000 0.252 122 A C 0.084 177.720 177.584 0.086 0.000 1.089 122 A CA 0.070 52.139 52.037 0.053 0.000 0.797 122 A CB 0.238 19.257 19.000 0.033 0.000 1.047 122 A HN 0.999 nan 8.150 nan 0.000 0.494 123 Q N 0.910 120.676 119.800 -0.056 0.000 2.534 123 Q HA 0.251 4.592 4.340 0.002 0.000 0.223 123 Q C -0.251 175.631 176.000 -0.196 0.000 1.239 123 Q CA 0.360 55.980 55.803 -0.306 0.000 0.936 123 Q CB -0.589 27.942 28.738 -0.344 0.000 1.457 123 Q HN 0.706 nan 8.270 nan 0.000 0.547 124 Y N 1.161 121.437 120.300 -0.040 0.000 2.466 124 Y HA 0.338 4.889 4.550 0.002 0.000 0.272 124 Y C -0.541 175.691 175.900 0.552 0.000 1.169 124 Y CA -1.153 57.084 58.100 0.228 0.000 1.285 124 Y CB -0.234 38.239 38.460 0.021 0.000 1.078 124 Y HN 0.393 nan 8.280 nan 0.000 0.523 125 W N 0.603 121.809 121.300 -0.156 0.000 2.950 125 W HA 0.787 5.448 4.660 0.002 0.000 0.340 125 W C -3.226 173.214 176.519 -0.132 0.000 1.139 125 W CA -3.214 54.060 57.345 -0.119 0.000 1.188 125 W CB 0.899 30.141 29.460 -0.362 0.000 1.426 125 W HN -0.330 nan 8.180 nan 0.000 0.531 126 P HA 0.115 nan 4.420 nan 0.000 0.280 126 P C -0.294 176.934 177.300 -0.120 0.000 1.244 126 P CA 0.203 63.207 63.100 -0.160 0.000 0.784 126 P CB 1.780 33.433 31.700 -0.078 0.000 0.913 127 Q N 1.164 120.844 119.800 -0.200 0.000 2.408 127 Q HA 0.083 4.424 4.340 0.002 0.000 0.205 127 Q C 0.157 176.143 176.000 -0.023 0.000 0.919 127 Q CA 0.797 56.547 55.803 -0.087 0.000 0.932 127 Q CB 0.267 28.914 28.738 -0.152 0.000 1.058 127 Q HN 0.473 nan 8.270 nan 0.000 0.517 128 K N -0.112 120.261 120.400 -0.045 0.000 2.443 128 K HA 0.182 4.503 4.320 0.002 0.000 0.252 128 K C -0.321 176.261 176.600 -0.030 0.000 0.933 128 K CA -0.385 55.884 56.287 -0.030 0.000 0.792 128 K CB 1.842 34.316 32.500 -0.043 0.000 1.185 128 K HN -0.174 nan 8.250 nan 0.000 0.425 129 E N 1.593 121.782 120.200 -0.018 0.000 2.070 129 E HA -0.259 4.092 4.350 0.002 0.000 0.197 129 E C 1.406 177.987 176.600 -0.032 0.000 1.004 129 E CA 1.702 58.090 56.400 -0.020 0.000 0.805 129 E CB 0.157 29.849 29.700 -0.014 0.000 0.744 129 E HN 0.599 nan 8.360 nan 0.000 0.451 130 E N 0.656 120.836 120.200 -0.034 0.000 2.502 130 E HA -0.082 4.269 4.350 0.002 0.000 0.194 130 E C -0.047 176.523 176.600 -0.051 0.000 1.062 130 E CA 0.516 56.892 56.400 -0.039 0.000 0.867 130 E CB 0.127 29.808 29.700 -0.033 0.000 0.888 130 E HN 0.069 nan 8.360 nan 0.000 0.510 131 K N 2.766 123.129 120.400 -0.061 0.000 2.606 131 K HA 0.095 4.416 4.320 0.002 0.000 0.196 131 K C 0.058 176.599 176.600 -0.098 0.000 1.048 131 K CA -0.322 55.917 56.287 -0.080 0.000 1.017 131 K CB 0.970 33.420 32.500 -0.083 0.000 1.413 131 K HN 0.193 nan 8.250 nan 0.000 0.568 132 E N 2.778 122.919 120.200 -0.099 0.000 2.392 132 E HA 0.130 4.481 4.350 0.002 0.000 0.256 132 E C -0.441 176.054 176.600 -0.174 0.000 1.145 132 E CA -0.062 56.267 56.400 -0.119 0.000 0.929 132 E CB 0.918 30.556 29.700 -0.103 0.000 0.998 132 E HN 0.237 nan 8.360 nan 0.000 0.442 133 M N 1.456 120.918 119.600 -0.229 0.000 2.336 133 M HA 0.371 4.852 4.480 0.002 0.000 0.342 133 M C -0.588 175.401 176.300 -0.518 0.000 1.128 133 M CA -0.921 54.132 55.300 -0.411 0.000 1.016 133 M CB 1.571 33.881 32.600 -0.484 0.000 1.665 133 M HN 0.326 nan 8.290 nan 0.000 0.445 134 I N 3.303 123.536 120.570 -0.562 0.000 2.389 134 I HA 0.356 4.527 4.170 0.002 0.000 0.288 134 I C -1.020 174.749 176.117 -0.579 0.000 0.999 134 I CA -0.535 60.508 61.300 -0.428 0.000 1.129 134 I CB 0.960 38.828 38.000 -0.220 0.000 1.288 134 I HN 0.560 nan 8.210 nan 0.000 0.444 135 F N 4.902 124.838 119.950 -0.023 0.000 2.303 135 F HA 0.362 4.890 4.527 0.002 0.000 0.368 135 F C 1.637 177.432 175.800 -0.009 0.000 1.105 135 F CA -0.470 57.533 58.000 0.005 0.000 1.153 135 F CB 0.587 39.621 39.000 0.058 0.000 1.362 135 F HN 0.497 nan 8.300 nan 0.000 0.511 136 E N 1.439 121.687 120.200 0.081 0.000 2.072 136 E HA -0.198 4.153 4.350 0.002 0.000 0.191 136 E C 1.658 178.299 176.600 0.069 0.000 0.985 136 E CA 1.501 57.926 56.400 0.042 0.000 0.801 136 E CB -0.049 29.656 29.700 0.009 0.000 0.750 136 E HN 0.685 nan 8.360 nan 0.000 0.452 137 D N 0.871 121.328 120.400 0.096 0.000 2.158 137 D HA -0.164 4.477 4.640 0.002 0.000 0.197 137 D C 1.749 178.111 176.300 0.103 0.000 0.995 137 D CA 2.002 56.060 54.000 0.096 0.000 0.846 137 D CB -0.566 40.293 40.800 0.098 0.000 0.941 137 D HN 0.255 nan 8.370 nan 0.000 0.456 138 T N -4.608 110.020 114.554 0.122 0.000 3.084 138 T HA 0.174 4.525 4.350 0.002 0.000 0.270 138 T C 0.384 175.109 174.700 0.042 0.000 1.008 138 T CA -0.150 62.007 62.100 0.094 0.000 0.900 138 T CB -0.433 68.502 68.868 0.112 0.000 1.084 138 T HN 0.031 nan 8.240 nan 0.000 0.538 139 N N 0.814 119.541 118.700 0.044 0.000 2.714 139 N HA -0.116 4.625 4.740 0.002 0.000 0.253 139 N C -1.093 174.383 175.510 -0.057 0.000 1.024 139 N CA 0.403 53.447 53.050 -0.011 0.000 0.726 139 N CB -1.717 36.746 38.487 -0.040 0.000 0.908 139 N HN 0.699 nan 8.380 nan 0.000 0.542 140 L N -0.525 120.716 121.223 0.030 0.000 2.388 140 L HA 0.534 4.875 4.340 0.002 0.000 0.264 140 L C 0.213 177.137 176.870 0.089 0.000 0.998 140 L CA -0.840 54.010 54.840 0.017 0.000 0.817 140 L CB 2.170 44.282 42.059 0.088 0.000 1.338 140 L HN 0.067 nan 8.230 nan 0.000 0.414 141 K N 2.219 122.621 120.400 0.004 0.000 2.318 141 K HA 0.746 5.067 4.320 0.002 0.000 0.249 141 K C -1.935 174.638 176.600 -0.045 0.000 0.942 141 K CA -0.690 55.576 56.287 -0.035 0.000 0.808 141 K CB 2.383 34.841 32.500 -0.069 0.000 1.189 141 K HN 0.408 nan 8.250 nan 0.000 0.428 142 L N 2.284 123.454 121.223 -0.088 0.000 2.439 142 L HA 0.488 4.830 4.340 0.002 0.000 0.270 142 L C -1.659 175.134 176.870 -0.128 0.000 0.972 142 L CA 0.168 54.915 54.840 -0.155 0.000 0.836 142 L CB 2.243 44.160 42.059 -0.236 0.000 1.255 142 L HN 0.689 nan 8.230 nan 0.000 0.404 143 T N 5.191 119.682 114.554 -0.104 0.000 2.848 143 T HA 0.466 4.817 4.350 0.002 0.000 0.285 143 T C -0.899 173.773 174.700 -0.046 0.000 0.995 143 T CA -0.424 61.635 62.100 -0.069 0.000 0.970 143 T CB 1.578 70.415 68.868 -0.051 0.000 0.976 143 T HN 0.538 nan 8.240 nan 0.000 0.441 144 L N 4.638 125.848 121.223 -0.023 0.000 2.418 144 L HA 0.285 4.627 4.340 0.002 0.000 0.274 144 L C 0.531 177.399 176.870 -0.005 0.000 1.135 144 L CA 0.124 54.967 54.840 0.004 0.000 0.870 144 L CB -0.125 41.954 42.059 0.033 0.000 1.154 144 L HN 0.602 nan 8.230 nan 0.000 0.462 145 I N 2.300 122.868 120.570 -0.005 0.000 2.810 145 I HA 0.187 4.358 4.170 0.002 0.000 0.262 145 I C 0.751 176.867 176.117 -0.002 0.000 1.131 145 I CA 0.953 62.250 61.300 -0.005 0.000 1.453 145 I CB -0.886 37.111 38.000 -0.006 0.000 1.161 145 I HN 0.781 nan 8.210 nan 0.000 0.444 146 S N 0.729 116.429 115.700 -0.001 0.000 2.615 146 S HA 0.579 5.050 4.470 0.002 0.000 0.268 146 S C -1.076 173.525 174.600 0.002 0.000 1.146 146 S CA -0.895 57.306 58.200 0.001 0.000 0.818 146 S CB 2.434 65.633 63.200 -0.003 0.000 1.111 146 S HN 0.294 nan 8.310 nan 0.000 0.465 147 E N 0.069 120.271 120.200 0.004 0.000 2.390 147 E HA 0.648 4.999 4.350 0.002 0.000 0.277 147 E C -2.124 174.471 176.600 -0.008 0.000 0.939 147 E CA -0.793 55.609 56.400 0.004 0.000 0.769 147 E CB 1.959 31.679 29.700 0.033 0.000 1.251 147 E HN 0.433 nan 8.360 nan 0.000 0.450 148 D N 2.531 122.919 120.400 -0.020 0.000 2.462 148 D HA 0.350 4.991 4.640 0.002 0.000 0.245 148 D C -1.231 175.019 176.300 -0.084 0.000 1.122 148 D CA -0.496 53.481 54.000 -0.039 0.000 0.864 148 D CB 0.933 41.719 40.800 -0.024 0.000 1.098 148 D HN 0.494 nan 8.370 nan 0.000 0.541 149 I N 4.287 124.802 120.570 -0.092 0.000 2.315 149 I HA 0.248 4.419 4.170 0.002 0.000 0.291 149 I C 0.721 176.708 176.117 -0.216 0.000 1.006 149 I CA -0.534 60.686 61.300 -0.133 0.000 1.265 149 I CB 0.794 38.753 38.000 -0.068 0.000 1.387 149 I HN 0.017 nan 8.210 nan 0.000 0.475 150 K N 3.177 123.336 120.400 -0.401 0.000 2.354 150 K HA 0.420 4.742 4.320 0.002 0.000 0.238 150 K C 1.105 177.514 176.600 -0.320 0.000 1.068 150 K CA -0.491 55.516 56.287 -0.466 0.000 0.925 150 K CB 1.211 33.138 32.500 -0.955 0.000 1.286 150 K HN 0.550 nan 8.250 nan 0.000 0.500 151 S N -0.429 115.171 115.700 -0.166 0.000 2.402 151 S HA -0.166 4.305 4.470 0.002 0.000 0.229 151 S C 1.538 176.170 174.600 0.053 0.000 1.021 151 S CA 1.335 59.535 58.200 0.001 0.000 0.974 151 S CB -0.457 62.819 63.200 0.125 0.000 0.800 151 S HN 0.685 nan 8.310 nan 0.000 0.484 152 Y N 0.022 120.253 120.300 -0.115 0.000 2.563 152 Y HA 0.593 5.144 4.550 0.002 0.000 0.250 152 Y C -0.066 175.745 175.900 -0.149 0.000 1.126 152 Y CA -1.939 56.094 58.100 -0.113 0.000 1.231 152 Y CB -0.264 38.139 38.460 -0.095 0.000 1.288 152 Y HN 0.379 nan 8.280 nan 0.000 0.537 153 Y N -2.040 117.916 120.300 -0.573 0.000 2.624 153 Y HA 0.824 5.375 4.550 0.002 0.000 0.334 153 Y C -1.388 174.396 175.900 -0.194 0.000 1.155 153 Y CA -1.756 56.087 58.100 -0.427 0.000 1.046 153 Y CB 1.288 39.472 38.460 -0.460 0.000 1.316 153 Y HN -0.121 nan 8.280 nan 0.000 0.457 154 T N 2.376 116.956 114.554 0.044 0.000 2.886 154 T HA 0.609 4.960 4.350 0.002 0.000 0.292 154 T C -1.359 173.430 174.700 0.149 0.000 1.012 154 T CA -0.702 61.404 62.100 0.010 0.000 0.982 154 T CB 1.724 70.618 68.868 0.043 0.000 1.018 154 T HN 0.624 nan 8.240 nan 0.000 0.451 155 V N 4.020 123.974 119.914 0.066 0.000 2.435 155 V HA 0.580 4.701 4.120 0.002 0.000 0.290 155 V C 0.052 176.092 176.094 -0.090 0.000 1.030 155 V CA -0.863 61.400 62.300 -0.063 0.000 0.881 155 V CB 1.530 33.312 31.823 -0.069 0.000 0.983 155 V HN 0.708 nan 8.190 nan 0.000 0.445 156 R N 2.871 123.288 120.500 -0.139 0.000 2.670 156 R HA 0.544 4.885 4.340 0.002 0.000 0.289 156 R C -0.773 175.462 176.300 -0.109 0.000 0.965 156 R CA -0.707 55.348 56.100 -0.075 0.000 0.899 156 R CB 2.377 32.654 30.300 -0.038 0.000 1.173 156 R HN 0.748 nan 8.270 nan 0.000 0.456 157 Q N 3.712 123.475 119.800 -0.061 0.000 2.314 157 Q HA 0.411 4.753 4.340 0.002 0.000 0.259 157 Q C -1.306 174.679 176.000 -0.024 0.000 0.951 157 Q CA -0.455 55.320 55.803 -0.047 0.000 0.909 157 Q CB 0.946 29.665 28.738 -0.032 0.000 1.236 157 Q HN 0.500 nan 8.270 nan 0.000 0.444 158 L N 2.592 123.806 121.223 -0.016 0.000 2.333 158 L HA 0.571 4.912 4.340 0.002 0.000 0.269 158 L C -0.503 176.356 176.870 -0.019 0.000 1.010 158 L CA -0.823 54.001 54.840 -0.026 0.000 0.818 158 L CB 2.123 44.153 42.059 -0.048 0.000 1.306 158 L HN 0.662 nan 8.230 nan 0.000 0.430 159 E N 2.060 122.241 120.200 -0.031 0.000 2.145 159 E HA 0.434 4.785 4.350 0.002 0.000 0.270 159 E C -1.672 174.917 176.600 -0.019 0.000 0.906 159 E CA -0.806 55.592 56.400 -0.003 0.000 0.761 159 E CB 1.866 31.569 29.700 0.005 0.000 1.116 159 E HN 0.352 nan 8.360 nan 0.000 0.408 160 L N 4.311 125.563 121.223 0.048 0.000 2.296 160 L HA 0.426 4.767 4.340 0.002 0.000 0.286 160 L C -0.890 176.090 176.870 0.184 0.000 1.023 160 L CA -0.161 54.727 54.840 0.079 0.000 0.812 160 L CB 1.494 43.666 42.059 0.188 0.000 1.223 160 L HN 0.636 nan 8.230 nan 0.000 0.421 161 E N 3.611 123.831 120.200 0.034 0.000 2.176 161 E HA 0.243 4.594 4.350 0.002 0.000 0.267 161 E C -0.990 175.433 176.600 -0.295 0.000 0.893 161 E CA -0.802 55.572 56.400 -0.044 0.000 0.761 161 E CB 1.099 30.780 29.700 -0.031 0.000 1.133 161 E HN 0.596 nan 8.360 nan 0.000 0.409 162 N N 5.082 123.418 118.700 -0.607 0.000 2.399 162 N HA 0.050 4.791 4.740 0.002 0.000 0.259 162 N C 0.735 176.064 175.510 -0.303 0.000 1.160 162 N CA 0.165 52.784 53.050 -0.719 0.000 0.946 162 N CB 0.552 38.424 38.487 -1.025 0.000 1.156 162 N HN 0.671 nan 8.380 nan 0.000 0.489 163 L N 2.153 123.249 121.223 -0.212 0.000 2.275 163 L HA -0.124 4.217 4.340 0.002 0.000 0.215 163 L C 1.821 178.636 176.870 -0.091 0.000 1.119 163 L CA 0.916 55.687 54.840 -0.115 0.000 0.790 163 L CB -0.337 41.672 42.059 -0.083 0.000 0.919 163 L HN 0.488 nan 8.230 nan 0.000 0.443 164 T N -1.501 112.985 114.554 -0.112 0.000 2.821 164 T HA -0.132 4.220 4.350 0.002 0.000 0.267 164 T C 1.779 176.454 174.700 -0.041 0.000 1.046 164 T CA 1.914 63.974 62.100 -0.067 0.000 1.139 164 T CB -0.177 68.652 68.868 -0.066 0.000 0.871 164 T HN 0.551 nan 8.240 nan 0.000 0.454 165 T N -1.840 112.684 114.554 -0.049 0.000 2.975 165 T HA 0.250 4.601 4.350 0.002 0.000 0.257 165 T C 0.889 175.596 174.700 0.013 0.000 1.003 165 T CA -0.029 62.073 62.100 0.003 0.000 0.932 165 T CB 0.063 68.962 68.868 0.052 0.000 1.087 165 T HN 0.311 nan 8.240 nan 0.000 0.512 166 Q N 0.423 120.214 119.800 -0.016 0.000 2.416 166 Q HA -0.193 4.149 4.340 0.002 0.000 0.235 166 Q C -0.023 176.009 176.000 0.054 0.000 0.773 166 Q CA 1.114 56.919 55.803 0.004 0.000 1.286 166 Q CB -1.443 27.300 28.738 0.009 0.000 1.556 166 Q HN 0.854 nan 8.270 nan 0.000 0.650 167 E N 1.279 121.544 120.200 0.108 0.000 2.373 167 E HA 0.242 4.593 4.350 0.002 0.000 0.267 167 E C -0.054 176.733 176.600 0.312 0.000 1.032 167 E CA 0.686 57.226 56.400 0.233 0.000 0.889 167 E CB 0.751 30.685 29.700 0.390 0.000 0.984 167 E HN 0.218 nan 8.360 nan 0.000 0.425 168 T N 2.008 116.726 114.554 0.272 0.000 2.908 168 T HA 0.659 5.010 4.350 0.002 0.000 0.290 168 T C -0.329 174.507 174.700 0.226 0.000 1.034 168 T CA -1.020 61.237 62.100 0.261 0.000 1.010 168 T CB 1.530 70.476 68.868 0.129 0.000 1.068 168 T HN 0.479 nan 8.240 nan 0.000 0.481 169 R N 0.624 121.259 120.500 0.223 0.000 2.725 169 R HA 0.453 4.794 4.340 0.002 0.000 0.277 169 R C -0.997 175.348 176.300 0.075 0.000 0.987 169 R CA -0.874 55.279 56.100 0.089 0.000 0.901 169 R CB 2.485 32.773 30.300 -0.019 0.000 1.207 169 R HN 0.841 nan 8.270 nan 0.000 0.463 170 E N 3.206 123.425 120.200 0.033 0.000 2.229 170 E HA 0.204 4.556 4.350 0.002 0.000 0.283 170 E C -0.590 176.021 176.600 0.019 0.000 1.030 170 E CA -0.439 55.976 56.400 0.024 0.000 0.836 170 E CB 0.683 30.390 29.700 0.012 0.000 1.068 170 E HN 0.263 nan 8.360 nan 0.000 0.401 171 I N 5.198 125.796 120.570 0.047 0.000 2.441 171 I HA 0.269 4.440 4.170 0.002 0.000 0.295 171 I C -0.352 175.800 176.117 0.057 0.000 0.994 171 I CA -0.918 60.436 61.300 0.090 0.000 1.144 171 I CB 1.193 39.328 38.000 0.225 0.000 1.314 171 I HN 0.567 nan 8.210 nan 0.000 0.445 172 L N 5.579 126.822 121.223 0.035 0.000 2.309 172 L HA 0.383 4.724 4.340 0.002 0.000 0.282 172 L C -0.059 176.719 176.870 -0.154 0.000 1.036 172 L CA -0.291 54.471 54.840 -0.130 0.000 0.806 172 L CB 1.167 43.106 42.059 -0.201 0.000 1.220 172 L HN 0.561 nan 8.230 nan 0.000 0.429 173 H N 4.043 122.857 119.070 -0.428 0.000 2.539 173 H HA 0.369 4.926 4.556 0.002 0.000 0.332 173 H C -1.569 173.466 175.328 -0.489 0.000 1.031 173 H CA -0.488 55.389 56.048 -0.286 0.000 1.206 173 H CB 1.225 30.840 29.762 -0.246 0.000 1.446 173 H HN 0.316 nan 8.280 nan 0.000 0.496 174 F N 4.459 124.251 119.950 -0.263 0.000 2.375 174 F HA 0.204 4.732 4.527 0.002 0.000 0.361 174 F C 0.300 176.130 175.800 0.050 0.000 1.117 174 F CA -0.607 57.356 58.000 -0.062 0.000 1.037 174 F CB 0.904 39.794 39.000 -0.183 0.000 1.192 174 F HN 0.538 nan 8.300 nan 0.000 0.452 175 H N 3.743 122.904 119.070 0.152 0.000 2.638 175 H HA 0.233 4.791 4.556 0.002 0.000 0.303 175 H C -1.440 173.981 175.328 0.155 0.000 1.034 175 H CA -0.917 55.145 56.048 0.022 0.000 1.225 175 H CB 0.791 30.519 29.762 -0.057 0.000 1.394 175 H HN 0.634 nan 8.280 nan 0.000 0.477 176 Y N 4.944 125.255 120.300 0.019 0.000 2.452 176 Y HA 0.032 4.583 4.550 0.002 0.000 0.348 176 Y C 1.167 177.004 175.900 -0.105 0.000 0.985 176 Y CA -0.025 57.913 58.100 -0.270 0.000 1.214 176 Y CB 1.049 39.142 38.460 -0.611 0.000 1.136 176 Y HN 0.732 nan 8.280 nan 0.000 0.523 177 T N -1.413 113.124 114.554 -0.028 0.000 3.086 177 T HA 0.020 4.371 4.350 0.002 0.000 0.250 177 T C 0.769 175.568 174.700 0.165 0.000 1.074 177 T CA 0.653 62.722 62.100 -0.051 0.000 0.988 177 T CB -0.292 68.438 68.868 -0.231 0.000 0.988 177 T HN 0.615 nan 8.240 nan 0.000 0.530 178 T N -2.270 112.498 114.554 0.357 0.000 3.380 178 T HA 0.272 4.623 4.350 0.002 0.000 0.289 178 T C -0.744 174.196 174.700 0.400 0.000 1.012 178 T CA -0.785 61.506 62.100 0.318 0.000 0.944 178 T CB -0.412 68.603 68.868 0.246 0.000 1.172 178 T HN 0.365 nan 8.240 nan 0.000 0.502 179 W N 4.284 125.677 121.300 0.155 0.000 2.298 179 W HA 0.508 5.169 4.660 0.002 0.000 0.327 179 W C -3.051 173.419 176.519 -0.081 0.000 0.988 179 W CA -3.479 53.808 57.345 -0.096 0.000 1.448 179 W CB 1.107 30.321 29.460 -0.409 0.000 1.243 179 W HN 0.088 nan 8.180 nan 0.000 0.388 180 P HA -0.009 nan 4.420 nan 0.000 0.271 180 P C -0.155 177.207 177.300 0.103 0.000 1.218 180 P CA 0.102 63.302 63.100 0.166 0.000 0.780 180 P CB 0.884 32.660 31.700 0.126 0.000 0.901 181 D N 1.645 122.059 120.400 0.023 0.000 2.455 181 D HA -0.015 4.626 4.640 0.002 0.000 0.241 181 D C 0.318 176.641 176.300 0.040 0.000 1.138 181 D CA 0.247 54.186 54.000 -0.103 0.000 0.877 181 D CB -0.301 40.471 40.800 -0.047 0.000 1.187 181 D HN 0.349 nan 8.370 nan 0.000 0.451 182 F N -0.282 119.635 119.950 -0.055 0.000 3.069 182 F HA -0.225 4.303 4.527 0.002 0.000 0.285 182 F C 1.059 176.853 175.800 -0.009 0.000 0.827 182 F CA 0.818 58.794 58.000 -0.040 0.000 1.108 182 F CB -1.450 37.526 39.000 -0.039 0.000 1.252 182 F HN 0.380 nan 8.300 nan 0.000 0.483 183 G N -0.742 108.139 108.800 0.135 0.000 3.211 183 G HA2 0.790 4.751 3.960 0.002 0.000 0.262 183 G HA3 0.790 4.751 3.960 0.002 0.000 0.262 183 G C -0.754 174.240 174.900 0.156 0.000 1.352 183 G CA -0.110 45.059 45.100 0.114 0.000 1.004 183 G HN 0.634 nan 8.290 nan 0.000 0.559 184 V N -3.059 116.786 119.914 -0.115 0.000 3.001 184 V HA 0.785 4.906 4.120 0.002 0.000 0.314 184 V C -2.814 172.682 176.094 -0.996 0.000 1.099 184 V CA -2.541 59.390 62.300 -0.615 0.000 0.989 184 V CB 1.675 33.125 31.823 -0.622 0.000 1.040 184 V HN 0.534 nan 8.190 nan 0.000 0.434 185 P HA 0.134 nan 4.420 nan 0.000 0.269 185 P C 0.806 177.771 177.300 -0.559 0.000 1.217 185 P CA 0.095 62.510 63.100 -1.142 0.000 0.783 185 P CB 0.552 31.541 31.700 -1.186 0.000 0.898 186 E N 0.720 120.760 120.200 -0.267 0.000 2.130 186 E HA -0.141 4.211 4.350 0.002 0.000 0.196 186 E C -0.065 176.498 176.600 -0.061 0.000 0.998 186 E CA 1.142 57.458 56.400 -0.139 0.000 0.806 186 E CB 0.109 29.738 29.700 -0.118 0.000 0.738 186 E HN 0.558 nan 8.360 nan 0.000 0.459 187 S N -2.632 113.067 115.700 -0.003 0.000 2.565 187 S HA 0.272 4.743 4.470 0.002 0.000 0.269 187 S C -2.539 172.186 174.600 0.209 0.000 1.153 187 S CA -1.237 57.021 58.200 0.096 0.000 0.835 187 S CB 1.748 64.957 63.200 0.016 0.000 1.122 187 S HN -0.242 nan 8.310 nan 0.000 0.462 188 P HA -0.117 nan 4.420 nan 0.000 0.216 188 P C 1.640 178.840 177.300 -0.167 0.000 1.154 188 P CA 2.456 65.461 63.100 -0.159 0.000 0.865 188 P CB -0.188 31.313 31.700 -0.331 0.000 0.789 189 A N -0.820 121.904 122.820 -0.160 0.000 1.877 189 A HA -0.196 4.125 4.320 0.002 0.000 0.216 189 A C 2.366 179.918 177.584 -0.052 0.000 1.186 189 A CA 2.318 54.243 52.037 -0.188 0.000 0.620 189 A CB -1.541 17.488 19.000 0.049 0.000 0.822 189 A HN 0.140 nan 8.150 nan 0.000 0.443 190 S N -1.148 114.552 115.700 -0.001 0.000 2.368 190 S HA -0.126 4.345 4.470 0.002 0.000 0.225 190 S C 1.684 176.447 174.600 0.272 0.000 1.030 190 S CA 1.470 59.673 58.200 0.004 0.000 0.999 190 S CB -0.526 62.505 63.200 -0.282 0.000 0.844 190 S HN 0.631 nan 8.310 nan 0.000 0.459 191 F N 2.288 122.315 119.950 0.128 0.000 2.075 191 F HA -0.051 4.477 4.527 0.002 0.000 0.297 191 F C 1.816 177.715 175.800 0.165 0.000 1.113 191 F CA 1.298 59.419 58.000 0.202 0.000 1.218 191 F CB -0.417 38.671 39.000 0.146 0.000 0.984 191 F HN 0.073 nan 8.300 nan 0.000 0.472 192 L N 0.235 121.401 121.223 -0.096 0.000 2.093 192 L HA -0.218 4.123 4.340 0.002 0.000 0.208 192 L C 2.248 179.061 176.870 -0.095 0.000 1.085 192 L CA 1.584 56.217 54.840 -0.346 0.000 0.755 192 L CB -0.967 40.408 42.059 -1.140 0.000 0.904 192 L HN 0.257 nan 8.230 nan 0.000 0.435 193 N N 0.401 119.117 118.700 0.026 0.000 2.069 193 N HA -0.290 4.451 4.740 0.002 0.000 0.191 193 N C 1.787 177.334 175.510 0.061 0.000 1.031 193 N CA 1.591 54.753 53.050 0.186 0.000 0.852 193 N CB -0.261 38.394 38.487 0.280 0.000 1.018 193 N HN 0.259 nan 8.380 nan 0.000 0.423 194 F N 0.297 120.155 119.950 -0.154 0.000 2.113 194 F HA -0.058 4.470 4.527 0.002 0.000 0.297 194 F C 2.009 177.642 175.800 -0.279 0.000 1.103 194 F CA 0.899 58.681 58.000 -0.362 0.000 1.248 194 F CB -0.558 38.324 39.000 -0.197 0.000 0.999 194 F HN 0.162 nan 8.300 nan 0.000 0.475 195 L N -0.251 120.820 121.223 -0.252 0.000 2.042 195 L HA -0.194 4.147 4.340 0.002 0.000 0.210 195 L C 1.975 178.555 176.870 -0.483 0.000 1.076 195 L CA 1.931 56.507 54.840 -0.441 0.000 0.749 195 L CB -1.234 40.429 42.059 -0.661 0.000 0.893 195 L HN 0.152 nan 8.230 nan 0.000 0.432 196 F N -0.331 119.442 119.950 -0.296 0.000 2.325 196 F HA -0.110 4.418 4.527 0.002 0.000 0.299 196 F C 2.415 178.074 175.800 -0.235 0.000 1.090 196 F CA 1.256 59.126 58.000 -0.216 0.000 1.392 196 F CB -0.398 38.517 39.000 -0.142 0.000 1.053 196 F HN 0.070 nan 8.300 nan 0.000 0.521 197 K N 0.626 120.911 120.400 -0.192 0.000 2.026 197 K HA -0.117 4.204 4.320 0.002 0.000 0.208 197 K C 1.945 178.289 176.600 -0.426 0.000 1.048 197 K CA 1.367 57.514 56.287 -0.235 0.000 0.929 197 K CB -0.662 31.657 32.500 -0.300 0.000 0.713 197 K HN 0.084 nan 8.250 nan 0.000 0.439 198 V N 0.809 120.230 119.914 -0.822 0.000 2.295 198 V HA -0.246 3.875 4.120 0.002 0.000 0.246 198 V C 2.337 178.099 176.094 -0.553 0.000 1.049 198 V CA 2.102 63.728 62.300 -1.125 0.000 1.024 198 V CB -0.483 30.754 31.823 -0.976 0.000 0.648 198 V HN 0.305 nan 8.190 nan 0.000 0.447 199 R N -0.088 120.159 120.500 -0.422 0.000 2.091 199 R HA -0.189 4.152 4.340 0.002 0.000 0.238 199 R C 2.322 178.542 176.300 -0.134 0.000 1.136 199 R CA 1.829 57.760 56.100 -0.281 0.000 0.959 199 R CB -0.339 29.720 30.300 -0.401 0.000 0.856 199 R HN 0.613 nan 8.270 nan 0.000 0.437 200 E N 0.185 120.331 120.200 -0.091 0.000 2.204 200 E HA -0.143 4.208 4.350 0.002 0.000 0.194 200 E C 1.926 178.542 176.600 0.027 0.000 0.989 200 E CA 1.342 57.746 56.400 0.006 0.000 0.824 200 E CB 0.014 29.737 29.700 0.039 0.000 0.756 200 E HN 0.355 nan 8.360 nan 0.000 0.477 201 S N -0.501 115.210 115.700 0.019 0.000 2.474 201 S HA -0.037 4.434 4.470 0.002 0.000 0.235 201 S C 1.774 176.428 174.600 0.090 0.000 0.997 201 S CA 0.849 59.112 58.200 0.105 0.000 0.949 201 S CB -0.065 63.296 63.200 0.269 0.000 0.766 201 S HN 0.386 nan 8.310 nan 0.000 0.517 202 G N 0.372 109.204 108.800 0.053 0.000 2.179 202 G HA2 -0.316 3.646 3.960 0.002 0.000 0.260 202 G HA3 -0.316 3.646 3.960 0.002 0.000 0.260 202 G C 0.952 175.932 174.900 0.135 0.000 0.977 202 G CA 0.553 45.709 45.100 0.092 0.000 0.641 202 G HN 0.651 nan 8.290 nan 0.000 0.533 203 S N -0.226 115.510 115.700 0.060 0.000 2.442 203 S HA 0.061 4.532 4.470 0.002 0.000 0.236 203 S C 1.913 176.534 174.600 0.035 0.000 1.007 203 S CA 1.200 59.419 58.200 0.031 0.000 0.965 203 S CB -0.115 63.114 63.200 0.048 0.000 0.773 203 S HN 0.547 nan 8.310 nan 0.000 0.504 204 L N 1.098 122.322 121.223 0.001 0.000 2.628 204 L HA 0.233 4.574 4.340 0.002 0.000 0.229 204 L C 0.968 177.823 176.870 -0.024 0.000 1.137 204 L CA -0.289 54.529 54.840 -0.038 0.000 0.909 204 L CB -0.183 41.825 42.059 -0.085 0.000 1.137 204 L HN 0.123 nan 8.230 nan 0.000 0.470 205 S N 1.781 117.511 115.700 0.050 0.000 2.558 205 S HA 0.084 4.555 4.470 0.002 0.000 0.288 205 S C -1.000 173.568 174.600 -0.053 0.000 1.318 205 S CA -0.995 57.201 58.200 -0.007 0.000 1.056 205 S CB 0.723 63.903 63.200 -0.034 0.000 0.853 205 S HN 0.093 nan 8.310 nan 0.000 0.505 206 P HA -0.019 nan 4.420 nan 0.000 0.234 206 P C 0.467 177.697 177.300 -0.116 0.000 1.167 206 P CA 0.747 63.791 63.100 -0.092 0.000 0.763 206 P CB 0.047 31.698 31.700 -0.081 0.000 0.835 207 E N -1.101 118.984 120.200 -0.190 0.000 2.358 207 E HA -0.073 4.278 4.350 0.002 0.000 0.195 207 E C 0.244 176.650 176.600 -0.324 0.000 1.010 207 E CA 0.413 56.647 56.400 -0.276 0.000 0.856 207 E CB -0.214 29.258 29.700 -0.379 0.000 0.795 207 E HN 0.583 nan 8.360 nan 0.000 0.504 208 H N -0.909 118.126 119.070 -0.060 0.000 2.595 208 H HA 0.380 4.937 4.556 0.002 0.000 0.346 208 H C 0.626 175.907 175.328 -0.079 0.000 1.181 208 H CA -0.723 55.286 56.048 -0.066 0.000 1.242 208 H CB 1.339 31.070 29.762 -0.053 0.000 1.652 208 H HN 0.028 nan 8.280 nan 0.000 0.548 209 G N 0.663 109.503 108.800 0.066 0.000 2.716 209 G HA2 0.127 4.088 3.960 0.002 0.000 0.251 209 G HA3 0.127 4.088 3.960 0.002 0.000 0.251 209 G C -2.333 172.550 174.900 -0.029 0.000 1.224 209 G CA -0.955 44.135 45.100 -0.016 0.000 0.891 209 G HN 0.376 nan 8.290 nan 0.000 0.561 210 P HA 0.125 nan 4.420 nan 0.000 0.271 210 P C 0.338 177.607 177.300 -0.052 0.000 1.216 210 P CA -0.383 62.664 63.100 -0.088 0.000 0.771 210 P CB 1.029 32.675 31.700 -0.090 0.000 0.864 211 V N 4.892 124.788 119.914 -0.030 0.000 2.788 211 V HA -0.028 4.093 4.120 0.002 0.000 0.307 211 V C -0.043 176.079 176.094 0.047 0.000 1.069 211 V CA 0.221 62.539 62.300 0.030 0.000 1.173 211 V CB 0.595 32.468 31.823 0.084 0.000 0.925 211 V HN 0.189 nan 8.190 nan 0.000 0.492 212 V N 7.291 127.216 119.914 0.019 0.000 2.432 212 V HA 0.395 4.516 4.120 0.002 0.000 0.275 212 V C -0.013 176.112 176.094 0.051 0.000 1.043 212 V CA -0.240 62.057 62.300 -0.004 0.000 0.925 212 V CB 1.465 33.216 31.823 -0.121 0.000 0.985 212 V HN 0.686 nan 8.190 nan 0.000 0.466 213 V N 5.545 125.486 119.914 0.044 0.000 2.540 213 V HA 0.650 4.771 4.120 0.002 0.000 0.302 213 V C -0.572 175.530 176.094 0.013 0.000 1.035 213 V CA -0.604 61.671 62.300 -0.041 0.000 0.873 213 V CB 1.768 33.550 31.823 -0.068 0.000 0.992 213 V HN 1.182 nan 8.190 nan 0.000 0.428 214 H N 2.080 121.084 119.070 -0.110 0.000 3.016 214 H HA 0.846 5.404 4.556 0.002 0.000 0.362 214 H C -0.245 174.993 175.328 -0.150 0.000 1.233 214 H CA -0.301 55.683 56.048 -0.106 0.000 1.124 214 H CB 1.475 31.197 29.762 -0.066 0.000 1.850 214 H HN 0.774 nan 8.280 nan 0.000 0.549 215 C N -0.014 119.252 119.300 -0.058 0.000 4.334 215 C HA 0.630 5.091 4.460 0.002 0.000 0.217 215 C C 1.562 176.608 174.990 0.093 0.000 3.698 215 C CA 0.235 59.180 59.018 -0.122 0.000 1.802 215 C CB 0.813 28.366 27.740 -0.312 0.000 4.505 215 C HN 0.806 nan 8.230 nan 0.000 0.490 216 S N 1.029 116.739 115.700 0.017 0.000 2.327 216 S HA 0.187 4.658 4.470 0.002 0.000 0.213 216 S C 1.965 176.691 174.600 0.209 0.000 1.032 216 S CA 1.243 59.520 58.200 0.128 0.000 0.960 216 S CB -0.757 62.535 63.200 0.154 0.000 0.900 216 S HN 1.013 nan 8.310 nan 0.000 0.469 217 A N 0.211 123.125 122.820 0.156 0.000 2.132 217 A HA 0.497 4.818 4.320 0.002 0.000 0.213 217 A C 1.579 179.198 177.584 0.059 0.000 1.154 217 A CA 0.846 52.998 52.037 0.192 0.000 0.753 217 A CB -0.733 18.264 19.000 -0.005 0.000 0.826 217 A HN 1.022 nan 8.150 nan 0.000 0.469 218 G N -0.283 108.513 108.800 -0.007 0.000 2.160 218 G HA2 -0.286 3.675 3.960 0.002 0.000 0.244 218 G HA3 -0.286 3.675 3.960 0.002 0.000 0.244 218 G C 0.657 175.521 174.900 -0.060 0.000 1.022 218 G CA 0.864 45.947 45.100 -0.028 0.000 0.741 218 G HN 1.326 nan 8.290 nan 0.000 0.508 219 I N -4.878 115.634 120.570 -0.097 0.000 4.399 219 I HA 0.453 4.624 4.170 0.002 0.000 0.301 219 I C 1.948 177.997 176.117 -0.113 0.000 1.198 219 I CA 0.905 62.156 61.300 -0.082 0.000 1.315 219 I CB -0.393 37.578 38.000 -0.049 0.000 1.452 219 I HN 0.042 nan 8.210 nan 0.000 0.457 220 G N 1.685 110.361 108.800 -0.206 0.000 2.499 220 G HA2 -0.021 3.940 3.960 0.002 0.000 0.213 220 G HA3 -0.021 3.940 3.960 0.002 0.000 0.213 220 G C 1.691 176.416 174.900 -0.291 0.000 1.230 220 G CA 0.530 45.489 45.100 -0.235 0.000 0.813 220 G HN 0.211 nan 8.290 nan 0.000 0.542 221 R N 0.404 120.589 120.500 -0.527 0.000 2.066 221 R HA 0.019 4.360 4.340 0.002 0.000 0.232 221 R C 3.052 179.005 176.300 -0.578 0.000 1.131 221 R CA 1.379 56.922 56.100 -0.927 0.000 0.955 221 R CB -0.402 29.019 30.300 -1.465 0.000 0.851 221 R HN 0.286 nan 8.270 nan 0.000 0.432 222 S N 0.116 115.591 115.700 -0.375 0.000 2.359 222 S HA -0.144 4.328 4.470 0.002 0.000 0.224 222 S C 2.053 176.623 174.600 -0.050 0.000 1.035 222 S CA 1.456 59.546 58.200 -0.184 0.000 1.018 222 S CB -0.571 62.543 63.200 -0.145 0.000 0.876 222 S HN 0.636 nan 8.310 nan 0.000 0.448 223 G N 1.077 109.842 108.800 -0.060 0.000 2.422 223 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 223 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 223 G C 1.459 176.387 174.900 0.047 0.000 1.146 223 G CA 1.519 46.618 45.100 -0.001 0.000 0.769 223 G HN 0.494 nan 8.290 nan 0.000 0.547 224 T N 0.678 115.277 114.554 0.075 0.000 2.708 224 T HA -0.120 4.232 4.350 0.002 0.000 0.266 224 T C 1.921 176.762 174.700 0.236 0.000 1.037 224 T CA 1.153 63.351 62.100 0.162 0.000 1.146 224 T CB -0.334 68.704 68.868 0.284 0.000 0.865 224 T HN 0.258 nan 8.240 nan 0.000 0.435 225 F N 1.190 121.279 119.950 0.231 0.000 2.065 225 F HA -0.225 4.303 4.527 0.002 0.000 0.298 225 F C 2.741 178.624 175.800 0.138 0.000 1.112 225 F CA 1.437 59.672 58.000 0.392 0.000 1.212 225 F CB -0.825 38.356 39.000 0.301 0.000 0.975 225 F HN 0.245 nan 8.300 nan 0.000 0.476 226 C N 0.369 119.711 119.300 0.069 0.000 2.432 226 C HA -0.155 4.306 4.460 0.002 0.000 0.277 226 C C 2.718 177.561 174.990 -0.244 0.000 1.249 226 C CA 1.257 60.062 59.018 -0.356 0.000 1.725 226 C CB -1.673 25.805 27.740 -0.436 0.000 2.028 226 C HN 0.671 nan 8.230 nan 0.000 0.477 227 L N 2.099 123.272 121.223 -0.084 0.000 2.012 227 L HA 0.025 4.366 4.340 0.002 0.000 0.210 227 L C 2.675 179.523 176.870 -0.037 0.000 1.073 227 L CA 2.750 57.573 54.840 -0.029 0.000 0.748 227 L CB -1.098 40.974 42.059 0.021 0.000 0.891 227 L HN 0.385 nan 8.230 nan 0.000 0.431 228 A N -0.862 121.937 122.820 -0.034 0.000 1.877 228 A HA -0.289 4.032 4.320 0.002 0.000 0.216 228 A C 2.099 179.663 177.584 -0.033 0.000 1.186 228 A CA 1.940 53.966 52.037 -0.018 0.000 0.620 228 A CB -1.132 17.899 19.000 0.051 0.000 0.822 228 A HN 0.597 nan 8.150 nan 0.000 0.443 229 D N -1.143 119.181 120.400 -0.127 0.000 2.104 229 D HA -0.126 4.515 4.640 0.002 0.000 0.194 229 D C 1.962 178.257 176.300 -0.008 0.000 0.994 229 D CA 2.079 55.991 54.000 -0.147 0.000 0.830 229 D CB -0.187 40.467 40.800 -0.244 0.000 0.959 229 D HN 0.350 nan 8.370 nan 0.000 0.452 230 T N -0.986 113.596 114.554 0.047 0.000 2.777 230 T HA -0.145 4.206 4.350 0.002 0.000 0.266 230 T C 2.195 176.923 174.700 0.047 0.000 1.040 230 T CA 1.157 63.316 62.100 0.098 0.000 1.141 230 T CB -0.592 68.352 68.868 0.127 0.000 0.868 230 T HN 0.301 nan 8.240 nan 0.000 0.444 231 C N 1.023 120.335 119.300 0.020 0.000 2.413 231 C HA -0.001 4.461 4.460 0.002 0.000 0.276 231 C C 2.691 177.696 174.990 0.025 0.000 1.236 231 C CA 0.485 59.508 59.018 0.009 0.000 1.735 231 C CB -1.400 26.324 27.740 -0.026 0.000 2.031 231 C HN 0.518 nan 8.230 nan 0.000 0.474 232 L N 0.007 121.251 121.223 0.034 0.000 2.046 232 L HA -0.162 4.179 4.340 0.002 0.000 0.208 232 L C 2.557 179.470 176.870 0.072 0.000 1.077 232 L CA 1.039 55.924 54.840 0.076 0.000 0.747 232 L CB -0.737 41.388 42.059 0.109 0.000 0.896 232 L HN 0.312 nan 8.230 nan 0.000 0.432 233 L N -0.143 121.104 121.223 0.041 0.000 2.012 233 L HA -0.219 4.123 4.340 0.002 0.000 0.210 233 L C 2.339 179.231 176.870 0.036 0.000 1.073 233 L CA 1.742 56.602 54.840 0.034 0.000 0.748 233 L CB -0.482 41.587 42.059 0.017 0.000 0.891 233 L HN 0.094 nan 8.230 nan 0.000 0.431 234 L N -0.886 120.359 121.223 0.036 0.000 2.012 234 L HA -0.273 4.068 4.340 0.002 0.000 0.210 234 L C 2.717 179.607 176.870 0.033 0.000 1.073 234 L CA 2.144 57.003 54.840 0.032 0.000 0.748 234 L CB -0.592 41.486 42.059 0.033 0.000 0.891 234 L HN 0.504 nan 8.230 nan 0.000 0.431 235 M N -1.806 117.817 119.600 0.039 0.000 2.296 235 M HA -0.158 4.323 4.480 0.002 0.000 0.265 235 M C 1.681 178.007 176.300 0.043 0.000 1.064 235 M CA 1.889 57.212 55.300 0.039 0.000 1.109 235 M CB -0.557 32.069 32.600 0.043 0.000 1.396 235 M HN 0.023 nan 8.290 nan 0.000 0.430 236 D N 1.283 121.716 120.400 0.055 0.000 2.117 236 D HA -0.158 4.483 4.640 0.002 0.000 0.198 236 D C 1.975 178.294 176.300 0.032 0.000 0.982 236 D CA 1.400 55.433 54.000 0.055 0.000 0.828 236 D CB -0.034 40.813 40.800 0.080 0.000 0.967 236 D HN 0.339 nan 8.370 nan 0.000 0.464 237 K N 0.436 120.852 120.400 0.027 0.000 2.147 237 K HA 0.008 4.329 4.320 0.002 0.000 0.205 237 K C 1.822 178.430 176.600 0.014 0.000 1.049 237 K CA 1.142 57.439 56.287 0.017 0.000 0.936 237 K CB 0.074 32.582 32.500 0.013 0.000 0.722 237 K HN 0.050 nan 8.250 nan 0.000 0.446 238 R N 0.004 120.514 120.500 0.016 0.000 2.334 238 R HA 0.138 4.479 4.340 0.002 0.000 0.212 238 R C -0.231 176.076 176.300 0.011 0.000 0.897 238 R CA -0.073 56.035 56.100 0.013 0.000 1.056 238 R CB 0.407 30.716 30.300 0.015 0.000 1.046 238 R HN -0.041 nan 8.270 nan 0.000 0.513 239 K N 1.971 122.379 120.400 0.013 0.000 3.156 239 K HA -0.181 4.141 4.320 0.002 0.000 0.266 239 K C -0.743 175.863 176.600 0.010 0.000 0.966 239 K CA 0.922 57.214 56.287 0.009 0.000 0.719 239 K CB -1.358 31.142 32.500 -0.002 0.000 1.333 239 K HN 0.286 nan 8.250 nan 0.000 0.468 240 D N -0.949 119.461 120.400 0.017 0.000 2.381 240 D HA 0.264 4.905 4.640 0.002 0.000 0.245 240 D C -2.034 174.279 176.300 0.022 0.000 1.297 240 D CA -1.860 52.150 54.000 0.017 0.000 0.931 240 D CB 1.275 42.084 40.800 0.015 0.000 1.334 240 D HN -0.165 nan 8.370 nan 0.000 0.535 241 P HA -0.074 nan 4.420 nan 0.000 0.218 241 P C 1.099 178.414 177.300 0.025 0.000 1.148 241 P CA 0.807 63.923 63.100 0.027 0.000 0.822 241 P CB 0.400 32.117 31.700 0.029 0.000 0.784 242 S N -0.915 114.800 115.700 0.025 0.000 2.561 242 S HA -0.052 4.420 4.470 0.002 0.000 0.225 242 S C 1.781 176.397 174.600 0.026 0.000 0.977 242 S CA 1.037 59.253 58.200 0.028 0.000 0.926 242 S CB -0.812 62.405 63.200 0.028 0.000 0.769 242 S HN 0.300 nan 8.310 nan 0.000 0.533 243 S N 0.413 116.127 115.700 0.023 0.000 2.527 243 S HA 0.108 4.579 4.470 0.002 0.000 0.222 243 S C 0.517 175.131 174.600 0.023 0.000 0.985 243 S CA -0.202 58.011 58.200 0.023 0.000 0.921 243 S CB -0.179 63.034 63.200 0.021 0.000 0.772 243 S HN 0.142 nan 8.310 nan 0.000 0.529 244 V N 2.894 122.820 119.914 0.020 0.000 2.407 244 V HA 0.402 4.523 4.120 0.002 0.000 0.278 244 V C -0.500 175.598 176.094 0.006 0.000 1.037 244 V CA -0.721 61.587 62.300 0.012 0.000 0.900 244 V CB 1.367 33.192 31.823 0.003 0.000 0.983 244 V HN 0.314 nan 8.190 nan 0.000 0.459 245 D N 4.243 124.651 120.400 0.012 0.000 2.473 245 D HA 0.226 4.867 4.640 0.002 0.000 0.226 245 D C 0.786 177.087 176.300 0.001 0.000 1.089 245 D CA -0.345 53.666 54.000 0.019 0.000 0.883 245 D CB 1.327 42.150 40.800 0.038 0.000 1.029 245 D HN 0.508 nan 8.370 nan 0.000 0.517 246 I N 3.713 124.245 120.570 -0.063 0.000 2.286 246 I HA -0.223 3.948 4.170 0.002 0.000 0.248 246 I C 1.828 177.946 176.117 0.001 0.000 1.115 246 I CA 1.038 62.270 61.300 -0.113 0.000 1.392 246 I CB 0.283 38.043 38.000 -0.400 0.000 1.065 246 I HN 0.239 nan 8.210 nan 0.000 0.418 247 K N 0.554 120.997 120.400 0.071 0.000 2.097 247 K HA -0.242 4.079 4.320 0.002 0.000 0.206 247 K C 2.188 178.850 176.600 0.103 0.000 1.049 247 K CA 1.385 57.753 56.287 0.135 0.000 0.933 247 K CB -0.235 32.366 32.500 0.168 0.000 0.717 247 K HN 0.323 nan 8.250 nan 0.000 0.442 248 K N 1.291 121.739 120.400 0.081 0.000 2.057 248 K HA -0.127 4.194 4.320 0.002 0.000 0.207 248 K C 1.998 178.650 176.600 0.087 0.000 1.049 248 K CA 1.100 57.433 56.287 0.077 0.000 0.931 248 K CB 0.065 32.603 32.500 0.063 0.000 0.714 248 K HN -0.076 nan 8.250 nan 0.000 0.440 249 V N 1.654 121.614 119.914 0.077 0.000 2.343 249 V HA -0.246 3.875 4.120 0.002 0.000 0.247 249 V C 2.299 178.460 176.094 0.111 0.000 1.051 249 V CA 1.420 63.772 62.300 0.087 0.000 1.036 249 V CB -0.447 31.411 31.823 0.058 0.000 0.654 249 V HN 0.348 nan 8.190 nan 0.000 0.451 250 L N -0.299 120.988 121.223 0.107 0.000 2.046 250 L HA -0.140 4.202 4.340 0.002 0.000 0.208 250 L C 2.186 179.143 176.870 0.146 0.000 1.077 250 L CA 1.857 56.775 54.840 0.130 0.000 0.747 250 L CB -0.608 41.539 42.059 0.147 0.000 0.896 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 L N -0.694 120.607 121.223 0.130 0.000 2.083 251 L HA -0.203 4.138 4.340 0.002 0.000 0.209 251 L C 2.558 179.518 176.870 0.150 0.000 1.083 251 L CA 1.386 56.299 54.840 0.121 0.000 0.752 251 L CB -0.468 41.644 42.059 0.089 0.000 0.899 251 L HN 0.359 nan 8.230 nan 0.000 0.433 252 E N 0.549 120.850 120.200 0.167 0.000 2.051 252 E HA -0.242 4.110 4.350 0.002 0.000 0.192 252 E C 2.212 179.031 176.600 0.365 0.000 0.991 252 E CA 1.608 58.146 56.400 0.230 0.000 0.799 252 E CB -0.166 29.665 29.700 0.217 0.000 0.748 252 E HN 0.314 nan 8.360 nan 0.000 0.449 253 M N -0.223 119.570 119.600 0.322 0.000 2.108 253 M HA -0.150 4.331 4.480 0.002 0.000 0.261 253 M C 2.288 178.834 176.300 0.410 0.000 1.066 253 M CA 1.645 57.169 55.300 0.374 0.000 1.107 253 M CB -0.272 32.452 32.600 0.207 0.000 1.356 253 M HN 0.005 nan 8.290 nan 0.000 0.406 254 R N 0.352 121.028 120.500 0.294 0.000 2.328 254 R HA -0.056 4.285 4.340 0.002 0.000 0.207 254 R C 1.773 178.300 176.300 0.379 0.000 1.056 254 R CA 0.664 56.939 56.100 0.291 0.000 1.016 254 R CB -0.144 30.279 30.300 0.204 0.000 0.872 254 R HN 0.435 nan 8.270 nan 0.000 0.471 255 K N -0.528 120.040 120.400 0.280 0.000 2.283 255 K HA -0.092 4.229 4.320 0.002 0.000 0.202 255 K C 0.934 177.663 176.600 0.215 0.000 1.048 255 K CA 1.123 57.515 56.287 0.175 0.000 0.948 255 K CB 0.121 32.492 32.500 -0.216 0.000 0.742 255 K HN 0.145 nan 8.250 nan 0.000 0.458 256 F N -0.256 119.991 119.950 0.496 0.000 2.653 256 F HA 0.225 4.753 4.527 0.002 0.000 0.288 256 F C 0.789 176.712 175.800 0.204 0.000 1.121 256 F CA -0.295 57.913 58.000 0.346 0.000 1.384 256 F CB 0.626 39.737 39.000 0.184 0.000 1.115 256 F HN -0.218 nan 8.300 nan 0.000 0.599 257 R N 0.950 121.610 120.500 0.266 0.000 2.604 257 R HA 0.431 4.772 4.340 0.002 0.000 0.270 257 R C -0.898 175.304 176.300 -0.164 0.000 1.052 257 R CA -0.774 55.209 56.100 -0.195 0.000 0.902 257 R CB 1.552 31.807 30.300 -0.075 0.000 1.233 257 R HN 0.087 nan 8.270 nan 0.000 0.455 258 M N 1.759 121.084 119.600 -0.458 0.000 2.240 258 M HA 0.386 4.867 4.480 0.002 0.000 0.333 258 M C 0.883 177.175 176.300 -0.014 0.000 1.110 258 M CA 1.100 56.335 55.300 -0.109 0.000 1.173 258 M CB 0.760 33.286 32.600 -0.123 0.000 1.458 258 M HN 0.825 nan 8.290 nan 0.000 0.458 259 G N 1.987 110.823 108.800 0.060 0.000 2.155 259 G HA2 -0.219 3.742 3.960 0.002 0.000 0.257 259 G HA3 -0.219 3.742 3.960 0.002 0.000 0.257 259 G C -0.066 174.885 174.900 0.085 0.000 0.983 259 G CA 0.114 45.258 45.100 0.073 0.000 0.676 259 G HN 0.770 nan 8.290 nan 0.000 0.528 260 L N 0.638 121.912 121.223 0.085 0.000 2.513 260 L HA 0.372 4.714 4.340 0.002 0.000 0.272 260 L C 1.368 178.318 176.870 0.134 0.000 1.187 260 L CA 0.104 54.992 54.840 0.080 0.000 0.895 260 L CB 0.082 42.193 42.059 0.088 0.000 1.147 260 L HN 0.343 nan 8.230 nan 0.000 0.483 261 I N 3.030 123.661 120.570 0.102 0.000 8.263 261 I HA -0.242 3.929 4.170 0.002 0.000 0.126 261 I C 0.577 176.820 176.117 0.210 0.000 1.853 261 I CA 0.160 61.538 61.300 0.130 0.000 2.038 261 I CB -0.255 37.858 38.000 0.188 0.000 3.798 261 I HN 0.835 nan 8.210 nan 0.000 0.169 262 Q N 2.863 122.725 119.800 0.102 0.000 2.352 262 Q HA 0.145 4.486 4.340 0.002 0.000 0.212 262 Q C 0.774 176.856 176.000 0.137 0.000 0.888 262 Q CA 1.310 57.230 55.803 0.196 0.000 0.934 262 Q CB 1.151 29.968 28.738 0.132 0.000 1.093 262 Q HN 0.870 nan 8.270 nan 0.000 0.523 263 T N -4.987 109.456 114.554 -0.185 0.000 2.896 263 T HA 0.647 4.998 4.350 0.002 0.000 0.297 263 T C 0.802 174.972 174.700 -0.882 0.000 1.108 263 T CA -0.162 61.691 62.100 -0.411 0.000 1.004 263 T CB 1.725 70.526 68.868 -0.110 0.000 1.159 263 T HN -0.088 nan 8.240 nan 0.000 0.499 264 A N 0.814 123.168 122.820 -0.777 0.000 1.940 264 A HA -0.045 4.276 4.320 0.002 0.000 0.219 264 A C 1.893 179.316 177.584 -0.269 0.000 1.176 264 A CA 2.173 53.950 52.037 -0.433 0.000 0.631 264 A CB -1.210 17.772 19.000 -0.031 0.000 0.814 264 A HN 0.949 nan 8.150 nan 0.000 0.446 265 D N -0.827 119.435 120.400 -0.230 0.000 2.178 265 D HA -0.121 4.520 4.640 0.002 0.000 0.202 265 D C 2.157 178.359 176.300 -0.163 0.000 0.974 265 D CA 1.261 55.130 54.000 -0.219 0.000 0.841 265 D CB -0.161 40.556 40.800 -0.138 0.000 0.953 265 D HN 0.591 nan 8.370 nan 0.000 0.478 266 Q N -0.611 119.113 119.800 -0.127 0.000 2.124 266 Q HA -0.117 4.225 4.340 0.002 0.000 0.202 266 Q C 2.046 178.053 176.000 0.011 0.000 0.977 266 Q CA 0.638 56.424 55.803 -0.028 0.000 0.850 266 Q CB -0.058 28.674 28.738 -0.008 0.000 0.901 266 Q HN 0.277 nan 8.270 nan 0.000 0.429 267 L N 0.996 122.191 121.223 -0.047 0.000 1.994 267 L HA -0.209 4.132 4.340 0.002 0.000 0.208 267 L C 2.375 179.267 176.870 0.036 0.000 1.071 267 L CA 1.864 56.768 54.840 0.108 0.000 0.745 267 L CB -0.456 41.749 42.059 0.243 0.000 0.892 267 L HN 0.051 nan 8.230 nan 0.000 0.431 268 R N -1.466 118.773 120.500 -0.434 0.000 2.103 268 R HA -0.275 4.067 4.340 0.002 0.000 0.242 268 R C 2.391 178.560 176.300 -0.219 0.000 1.142 268 R CA 2.199 57.749 56.100 -0.916 0.000 0.960 268 R CB -0.680 28.732 30.300 -1.480 0.000 0.858 268 R HN 0.442 nan 8.270 nan 0.000 0.439 269 F N 1.331 121.130 119.950 -0.252 0.000 2.171 269 F HA -0.228 4.300 4.527 0.002 0.000 0.300 269 F C 2.536 178.227 175.800 -0.183 0.000 1.090 269 F CA 1.870 59.742 58.000 -0.213 0.000 1.293 269 F CB -0.361 38.475 39.000 -0.274 0.000 1.013 269 F HN 0.173 nan 8.300 nan 0.000 0.486 270 S N -0.595 115.106 115.700 0.001 0.000 2.368 270 S HA -0.285 4.186 4.470 0.002 0.000 0.225 270 S C 1.987 176.538 174.600 -0.081 0.000 1.030 270 S CA 1.395 59.552 58.200 -0.072 0.000 0.999 270 S CB -1.436 61.790 63.200 0.043 0.000 0.844 270 S HN 0.484 nan 8.310 nan 0.000 0.459 271 Y N 2.034 122.296 120.300 -0.063 0.000 2.128 271 Y HA 0.028 4.579 4.550 0.002 0.000 0.284 271 Y C 2.432 178.203 175.900 -0.214 0.000 1.154 271 Y CA 1.274 59.386 58.100 0.018 0.000 1.149 271 Y CB -0.606 38.081 38.460 0.380 0.000 0.976 271 Y HN 0.210 nan 8.280 nan 0.000 0.505 272 L N -1.085 120.016 121.223 -0.204 0.000 2.042 272 L HA -0.288 4.053 4.340 0.002 0.000 0.210 272 L C 2.656 179.235 176.870 -0.485 0.000 1.076 272 L CA 1.261 55.821 54.840 -0.468 0.000 0.749 272 L CB -0.903 40.821 42.059 -0.559 0.000 0.893 272 L HN 0.234 nan 8.230 nan 0.000 0.432 273 A N -0.533 121.900 122.820 -0.646 0.000 1.902 273 A HA -0.134 4.188 4.320 0.002 0.000 0.217 273 A C 2.296 179.747 177.584 -0.222 0.000 1.181 273 A CA 1.748 53.482 52.037 -0.505 0.000 0.623 273 A CB -0.725 17.908 19.000 -0.613 0.000 0.818 273 A HN 0.212 nan 8.150 nan 0.000 0.443 274 V N 0.045 119.854 119.914 -0.174 0.000 2.379 274 V HA -0.215 3.906 4.120 0.002 0.000 0.245 274 V C 2.391 178.457 176.094 -0.047 0.000 1.044 274 V CA 1.797 64.053 62.300 -0.074 0.000 1.036 274 V CB -0.665 31.103 31.823 -0.091 0.000 0.664 274 V HN 0.556 nan 8.190 nan 0.000 0.453 275 I N 0.251 120.767 120.570 -0.089 0.000 2.226 275 I HA -0.250 3.921 4.170 0.002 0.000 0.245 275 I C 2.623 178.723 176.117 -0.029 0.000 1.100 275 I CA 1.845 63.106 61.300 -0.065 0.000 1.374 275 I CB -0.276 37.645 38.000 -0.132 0.000 1.057 275 I HN 0.353 nan 8.210 nan 0.000 0.413 276 E N 1.363 121.524 120.200 -0.064 0.000 2.047 276 E HA -0.152 4.199 4.350 0.002 0.000 0.191 276 E C 2.195 178.912 176.600 0.195 0.000 0.987 276 E CA 1.680 58.098 56.400 0.031 0.000 0.799 276 E CB -0.601 29.056 29.700 -0.071 0.000 0.752 276 E HN 0.367 nan 8.360 nan 0.000 0.449 277 G N 0.130 109.000 108.800 0.117 0.000 2.448 277 G HA2 -0.229 3.732 3.960 0.002 0.000 0.219 277 G HA3 -0.229 3.732 3.960 0.002 0.000 0.219 277 G C 1.660 176.764 174.900 0.340 0.000 1.127 277 G CA 0.930 46.204 45.100 0.289 0.000 0.766 277 G HN 0.444 nan 8.290 nan 0.000 0.552 278 A N 0.892 123.830 122.820 0.198 0.000 2.019 278 A HA -0.021 4.300 4.320 0.002 0.000 0.219 278 A C 2.276 179.947 177.584 0.146 0.000 1.164 278 A CA 1.889 54.017 52.037 0.153 0.000 0.644 278 A CB -0.320 18.730 19.000 0.084 0.000 0.805 278 A HN 0.413 nan 8.150 nan 0.000 0.449 279 K N -1.515 118.985 120.400 0.166 0.000 2.063 279 K HA -0.167 4.155 4.320 0.002 0.000 0.208 279 K C 1.767 178.418 176.600 0.086 0.000 1.048 279 K CA 1.740 58.093 56.287 0.110 0.000 0.928 279 K CB -0.352 32.219 32.500 0.118 0.000 0.713 279 K HN 0.563 nan 8.250 nan 0.000 0.442 280 F N 1.675 121.627 119.950 0.003 0.000 2.084 280 F HA -0.181 4.347 4.527 0.002 0.000 0.296 280 F C 1.961 177.752 175.800 -0.016 0.000 1.111 280 F CA 1.049 58.989 58.000 -0.101 0.000 1.224 280 F CB 0.013 38.887 39.000 -0.210 0.000 0.991 280 F HN -0.141 nan 8.300 nan 0.000 0.471 281 I N 0.525 121.194 120.570 0.164 0.000 2.194 281 I HA -0.307 3.864 4.170 0.002 0.000 0.246 281 I C 1.921 177.995 176.117 -0.071 0.000 1.093 281 I CA 1.483 62.827 61.300 0.073 0.000 1.355 281 I CB -1.224 36.885 38.000 0.182 0.000 1.046 281 I HN 0.284 nan 8.210 nan 0.000 0.413 282 M N -0.191 119.382 119.600 -0.046 0.000 2.568 282 M HA 0.205 4.686 4.480 0.002 0.000 0.226 282 M C 1.358 177.593 176.300 -0.108 0.000 1.148 282 M CA 0.557 55.822 55.300 -0.058 0.000 1.007 282 M CB -0.675 31.915 32.600 -0.017 0.000 1.651 282 M HN 0.466 nan 8.290 nan 0.000 0.488 283 G N 0.536 109.215 108.800 -0.201 0.000 2.192 283 G HA2 -0.180 3.781 3.960 0.002 0.000 0.193 283 G HA3 -0.180 3.781 3.960 0.002 0.000 0.193 283 G C -0.037 174.736 174.900 -0.213 0.000 0.999 283 G CA -0.127 44.836 45.100 -0.227 0.000 0.659 283 G HN 0.427 nan 8.290 nan 0.000 0.503 284 D N 1.495 121.783 120.400 -0.188 0.000 2.558 284 D HA 0.528 5.169 4.640 0.002 0.000 0.221 284 D C 1.750 177.941 176.300 -0.181 0.000 1.143 284 D CA 0.438 54.349 54.000 -0.147 0.000 1.010 284 D CB 0.042 40.786 40.800 -0.094 0.000 1.068 284 D HN 0.125 nan 8.370 nan 0.000 0.511 285 S N 0.663 116.233 115.700 -0.217 0.000 2.402 285 S HA -0.246 4.225 4.470 0.002 0.000 0.233 285 S C 2.077 176.647 174.600 -0.050 0.000 1.030 285 S CA 1.351 59.461 58.200 -0.151 0.000 1.003 285 S CB -0.235 62.889 63.200 -0.127 0.000 0.813 285 S HN 0.647 nan 8.310 nan 0.000 0.477 286 S N 2.057 117.691 115.700 -0.110 0.000 2.442 286 S HA -0.106 4.365 4.470 0.002 0.000 0.236 286 S C 1.992 176.446 174.600 -0.243 0.000 1.007 286 S CA 1.038 59.157 58.200 -0.136 0.000 0.965 286 S CB -0.926 62.209 63.200 -0.107 0.000 0.773 286 S HN 0.552 nan 8.310 nan 0.000 0.504 287 V N -0.332 119.381 119.914 -0.335 0.000 2.594 287 V HA -0.165 3.956 4.120 0.002 0.000 0.253 287 V C 2.620 177.992 176.094 -1.204 0.000 1.069 287 V CA 1.957 63.865 62.300 -0.653 0.000 1.082 287 V CB -1.429 30.034 31.823 -0.600 0.000 0.680 287 V HN 0.583 nan 8.190 nan 0.000 0.469 288 Q N 0.596 119.784 119.800 -1.019 0.000 2.096 288 Q HA -0.316 4.025 4.340 0.002 0.000 0.204 288 Q C 2.106 177.848 176.000 -0.429 0.000 0.982 288 Q CA 2.517 57.740 55.803 -0.968 0.000 0.850 288 Q CB -0.261 28.033 28.738 -0.739 0.000 0.901 288 Q HN 0.792 nan 8.270 nan 0.000 0.422 289 D N -0.711 119.519 120.400 -0.282 0.000 2.219 289 D HA -0.139 4.502 4.640 0.002 0.000 0.205 289 D C 1.820 178.050 176.300 -0.117 0.000 0.970 289 D CA 0.934 54.852 54.000 -0.136 0.000 0.851 289 D CB 0.204 40.952 40.800 -0.087 0.000 0.943 289 D HN 0.309 nan 8.370 nan 0.000 0.488 290 Q N -0.753 118.926 119.800 -0.201 0.000 2.084 290 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 290 Q C 1.735 177.743 176.000 0.014 0.000 0.978 290 Q CA 1.039 56.773 55.803 -0.116 0.000 0.844 290 Q CB -0.137 28.504 28.738 -0.161 0.000 0.898 290 Q HN 0.500 nan 8.270 nan 0.000 0.426 291 W N 1.316 122.575 121.300 -0.068 0.000 2.363 291 W HA -0.086 4.575 4.660 0.002 0.000 0.296 291 W C 2.077 178.572 176.519 -0.039 0.000 1.212 291 W CA 0.610 57.919 57.345 -0.061 0.000 1.260 291 W CB -0.714 28.700 29.460 -0.077 0.000 1.131 291 W HN 0.184 nan 8.180 nan 0.000 0.530 292 K N 0.569 121.080 120.400 0.185 0.000 2.026 292 K HA -0.180 4.141 4.320 0.002 0.000 0.208 292 K C 1.867 178.510 176.600 0.071 0.000 1.048 292 K CA 1.574 57.948 56.287 0.145 0.000 0.929 292 K CB -0.042 32.515 32.500 0.095 0.000 0.713 292 K HN -0.148 nan 8.250 nan 0.000 0.439 293 E N 0.922 121.132 120.200 0.017 0.000 2.051 293 E HA -0.197 4.154 4.350 0.002 0.000 0.192 293 E C 2.124 178.587 176.600 -0.228 0.000 0.991 293 E CA 1.143 57.514 56.400 -0.048 0.000 0.799 293 E CB -0.269 29.416 29.700 -0.025 0.000 0.748 293 E HN 0.367 nan 8.360 nan 0.000 0.449 294 L N 1.443 122.562 121.223 -0.172 0.000 2.265 294 L HA -0.128 4.213 4.340 0.002 0.000 0.215 294 L C 2.501 179.125 176.870 -0.410 0.000 1.117 294 L CA 1.252 55.921 54.840 -0.286 0.000 0.782 294 L CB -0.430 41.602 42.059 -0.046 0.000 0.914 294 L HN 0.107 nan 8.230 nan 0.000 0.441 295 S N -1.959 113.622 115.700 -0.198 0.000 2.522 295 S HA -0.142 4.329 4.470 0.002 0.000 0.227 295 S C 0.665 175.250 174.600 -0.026 0.000 0.986 295 S CA 0.049 58.186 58.200 -0.106 0.000 0.929 295 S CB -0.557 62.731 63.200 0.146 0.000 0.769 295 S HN 0.606 nan 8.310 nan 0.000 0.529 296 H N 1.694 120.826 119.070 0.104 0.000 2.626 296 H HA -0.167 4.390 4.556 0.002 0.000 0.317 296 H C 1.080 176.512 175.328 0.173 0.000 1.140 296 H CA 0.883 56.994 56.048 0.105 0.000 1.134 296 H CB -1.992 27.802 29.762 0.052 0.000 1.486 296 H HN 0.881 nan 8.280 nan 0.000 0.417 297 E N -0.652 119.733 120.200 0.309 0.000 2.268 297 E HA -0.106 4.245 4.350 0.002 0.000 0.195 297 E C 0.541 177.204 176.600 0.105 0.000 0.995 297 E CA 0.870 57.444 56.400 0.289 0.000 0.836 297 E CB 0.312 30.201 29.700 0.315 0.000 0.763 297 E HN 0.469 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.466 120.400 0.109 0.000 6.856 298 D HA 0.000 4.641 4.640 0.002 0.000 0.175 298 D CA 0.000 54.034 54.000 0.056 0.000 0.868 298 D CB 0.000 40.837 40.800 0.061 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683