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 3hf1_1_A DATA FIRST_RESID 29 DATA SEQUENCE SNEEPLLRKS SRRFVIFPIQ YPDIWKMYKQ AQASFWTAEE VDLSKDLPHW DATA SEQUENCE NKLKADEKYF ISHILAFFAA SDXXXXENLV ERFSQEVQVP EARCFYGFQI DATA SEQUENCE LIENVHSEMY SLLIDTYIRD PKKREFLFNA IETMPYVKKK ADWALRWIAD DATA SEQUENCE RKSTFGERVV AFAAVEGVFF SGSFAAIFWL KKRGLMPGLT FSNELISRDE DATA SEQUENCE GLHCDFACLM FQYLVNKPSE ERVREIIVDA VKIEQEFLTE ALPVGLIGMN DATA SEQUENCE CILMKQYIEF VADRLLVELG FSKVFQAENP FDF 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.539 174.600 -0.101 0.000 1.055 29 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 29 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 30 N N 1.998 120.651 118.700 -0.078 0.000 2.443 30 N HA -0.010 4.729 4.740 -0.002 0.000 0.184 30 N C 1.309 176.783 175.510 -0.060 0.000 1.037 30 N CA 1.493 54.500 53.050 -0.071 0.000 0.896 30 N CB -0.120 38.334 38.487 -0.055 0.000 0.959 30 N HN 0.654 nan 8.380 nan 0.000 0.442 31 E N -0.222 119.946 120.200 -0.053 0.000 2.515 31 E HA -0.118 4.231 4.350 -0.002 0.000 0.201 31 E C -0.490 176.085 176.600 -0.043 0.000 1.071 31 E CA 0.319 56.696 56.400 -0.039 0.000 0.880 31 E CB 0.149 29.831 29.700 -0.030 0.000 0.828 31 E HN 0.226 nan 8.360 nan 0.000 0.540 32 E N -0.198 119.960 120.200 -0.070 0.000 2.129 32 E HA 0.177 4.525 4.350 -0.002 0.000 0.268 32 E C -2.070 174.481 176.600 -0.081 0.000 0.900 32 E CA -2.669 53.682 56.400 -0.082 0.000 0.755 32 E CB 1.575 31.186 29.700 -0.148 0.000 1.117 32 E HN -0.088 nan 8.360 nan 0.000 0.410 33 P HA -0.187 nan 4.420 nan 0.000 0.216 33 P C 0.922 178.187 177.300 -0.059 0.000 1.153 33 P CA 1.170 64.274 63.100 0.006 0.000 0.858 33 P CB 0.221 31.976 31.700 0.091 0.000 0.789 34 L N -1.997 119.160 121.223 -0.110 0.000 2.201 34 L HA -0.101 4.237 4.340 -0.002 0.000 0.212 34 L C 2.135 178.863 176.870 -0.236 0.000 1.105 34 L CA 1.152 55.890 54.840 -0.168 0.000 0.775 34 L CB -0.515 41.480 42.059 -0.108 0.000 0.913 34 L HN -0.006 nan 8.230 nan 0.000 0.440 35 L N -1.499 119.545 121.223 -0.298 0.000 2.556 35 L HA 0.108 4.446 4.340 -0.002 0.000 0.226 35 L C 1.224 177.972 176.870 -0.204 0.000 1.089 35 L CA -0.258 54.380 54.840 -0.337 0.000 0.864 35 L CB -0.025 41.748 42.059 -0.477 0.000 1.067 35 L HN 0.055 nan 8.230 nan 0.000 0.477 36 R N 1.763 122.175 120.500 -0.146 0.000 2.513 36 R HA -0.149 4.190 4.340 -0.002 0.000 0.333 36 R C 1.295 177.539 176.300 -0.092 0.000 0.925 36 R CA 0.064 56.105 56.100 -0.099 0.000 1.072 36 R CB 0.407 30.670 30.300 -0.061 0.000 0.914 36 R HN -0.115 nan 8.270 nan 0.000 0.408 37 K N 1.886 122.231 120.400 -0.092 0.000 2.362 37 K HA -0.131 4.187 4.320 -0.002 0.000 0.202 37 K C 1.044 177.592 176.600 -0.086 0.000 1.045 37 K CA 1.885 58.120 56.287 -0.087 0.000 0.936 37 K CB 0.128 32.581 32.500 -0.079 0.000 0.747 37 K HN 0.627 nan 8.250 nan 0.000 0.467 38 S N -1.773 113.879 115.700 -0.080 0.000 2.660 38 S HA 0.101 4.569 4.470 -0.002 0.000 0.227 38 S C 1.341 175.890 174.600 -0.084 0.000 0.948 38 S CA 0.194 58.340 58.200 -0.090 0.000 0.948 38 S CB 0.351 63.506 63.200 -0.074 0.000 0.779 38 S HN 0.139 nan 8.310 nan 0.000 0.487 39 S N 1.163 116.825 115.700 -0.063 0.000 2.524 39 S HA 0.275 4.744 4.470 -0.002 0.000 0.215 39 S C 0.861 175.436 174.600 -0.042 0.000 0.986 39 S CA -0.500 57.687 58.200 -0.023 0.000 0.911 39 S CB -0.213 62.995 63.200 0.012 0.000 0.805 39 S HN 0.467 nan 8.310 nan 0.000 0.501 40 R N 3.242 123.694 120.500 -0.081 0.000 2.853 40 R HA 0.199 4.538 4.340 -0.002 0.000 0.238 40 R C 0.007 176.227 176.300 -0.135 0.000 1.538 40 R CA -0.126 55.922 56.100 -0.086 0.000 1.166 40 R CB -0.938 29.312 30.300 -0.083 0.000 1.201 40 R HN 0.322 nan 8.270 nan 0.000 0.606 41 R N 2.293 122.726 120.500 -0.111 0.000 2.802 41 R HA -0.110 4.229 4.340 -0.002 0.000 0.264 41 R C 0.770 177.003 176.300 -0.112 0.000 0.996 41 R CA 0.393 56.414 56.100 -0.133 0.000 1.123 41 R CB 0.118 30.391 30.300 -0.044 0.000 0.996 41 R HN 0.445 nan 8.270 nan 0.000 0.444 42 F N 0.160 120.095 119.950 -0.026 0.000 2.045 42 F HA -0.323 4.202 4.527 -0.003 0.000 0.297 42 F C 2.120 177.912 175.800 -0.014 0.000 1.114 42 F CA 2.033 60.024 58.000 -0.016 0.000 1.207 42 F CB -0.583 38.411 39.000 -0.011 0.000 0.964 42 F HN 0.365 nan 8.300 nan 0.000 0.486 43 V N -1.957 118.071 119.914 0.190 0.000 4.508 43 V HA 0.310 4.429 4.120 -0.002 0.000 0.169 43 V C 0.752 176.854 176.094 0.013 0.000 1.084 43 V CA 0.641 62.995 62.300 0.090 0.000 1.371 43 V CB 0.783 32.666 31.823 0.101 0.000 1.878 43 V HN 0.239 nan 8.190 nan 0.000 0.506 44 I N -2.296 118.260 120.570 -0.022 0.000 3.481 44 I HA 0.363 4.531 4.170 -0.002 0.000 0.267 44 I C -0.228 175.771 176.117 -0.197 0.000 1.044 44 I CA -0.304 60.872 61.300 -0.206 0.000 1.902 44 I CB 0.737 38.433 38.000 -0.507 0.000 1.680 44 I HN 0.297 nan 8.210 nan 0.000 0.426 45 F N 3.707 123.609 119.950 -0.080 0.000 2.490 45 F HA 0.293 4.818 4.527 -0.003 0.000 0.336 45 F C -1.813 173.948 175.800 -0.065 0.000 1.178 45 F CA -1.089 56.838 58.000 -0.123 0.000 1.301 45 F CB -0.495 38.439 39.000 -0.109 0.000 1.175 45 F HN 0.103 nan 8.300 nan 0.000 0.593 46 P HA 0.295 nan 4.420 nan 0.000 0.290 46 P C -0.702 176.597 177.300 -0.001 0.000 1.275 46 P CA -0.480 62.723 63.100 0.171 0.000 0.841 46 P CB 1.073 32.825 31.700 0.086 0.000 1.042 47 I N 2.169 122.706 120.570 -0.054 0.000 2.906 47 I HA -0.109 4.060 4.170 -0.002 0.000 0.302 47 I C 1.649 177.677 176.117 -0.149 0.000 1.220 47 I CA 0.923 62.076 61.300 -0.245 0.000 1.441 47 I CB -0.542 37.251 38.000 -0.345 0.000 1.336 47 I HN 0.475 nan 8.210 nan 0.000 0.565 48 Q N 4.337 124.016 119.800 -0.203 0.000 2.392 48 Q HA 0.041 4.379 4.340 -0.002 0.000 0.219 48 Q C -0.449 175.294 176.000 -0.430 0.000 0.895 48 Q CA 0.768 56.377 55.803 -0.323 0.000 0.929 48 Q CB 0.457 28.929 28.738 -0.442 0.000 1.077 48 Q HN 0.610 nan 8.270 nan 0.000 0.532 49 Y N 1.149 121.459 120.300 0.016 0.000 2.726 49 Y HA 0.215 4.764 4.550 -0.003 0.000 0.367 49 Y C -1.684 174.303 175.900 0.145 0.000 1.038 49 Y CA -2.531 55.612 58.100 0.071 0.000 1.174 49 Y CB 0.692 39.149 38.460 -0.006 0.000 1.265 49 Y HN 0.063 nan 8.280 nan 0.000 0.622 50 P HA -0.210 nan 4.420 nan 0.000 0.218 50 P C 0.548 178.045 177.300 0.328 0.000 1.146 50 P CA 1.631 64.899 63.100 0.280 0.000 0.820 50 P CB 0.672 32.487 31.700 0.192 0.000 0.778 51 D N -0.417 120.167 120.400 0.307 0.000 2.103 51 D HA -0.041 4.598 4.640 -0.002 0.000 0.199 51 D C 2.123 178.585 176.300 0.269 0.000 0.978 51 D CA 0.788 54.950 54.000 0.270 0.000 0.829 51 D CB -0.615 40.356 40.800 0.284 0.000 0.981 51 D HN 0.176 nan 8.370 nan 0.000 0.464 52 I N -0.153 120.582 120.570 0.274 0.000 2.315 52 I HA -0.190 3.978 4.170 -0.002 0.000 0.248 52 I C 2.238 178.626 176.117 0.452 0.000 1.117 52 I CA 0.632 62.103 61.300 0.285 0.000 1.404 52 I CB -0.174 37.922 38.000 0.160 0.000 1.071 52 I HN 0.267 nan 8.210 nan 0.000 0.419 53 W N 2.682 124.131 121.300 0.248 0.000 2.402 53 W HA -0.215 4.444 4.660 -0.002 0.000 0.286 53 W C 2.456 179.140 176.519 0.276 0.000 1.221 53 W CA 1.262 58.778 57.345 0.286 0.000 1.257 53 W CB 0.045 29.652 29.460 0.246 0.000 1.120 53 W HN 0.108 nan 8.180 nan 0.000 0.551 54 K N 0.196 120.789 120.400 0.322 0.000 2.097 54 K HA -0.216 4.102 4.320 -0.002 0.000 0.206 54 K C 2.134 178.791 176.600 0.096 0.000 1.049 54 K CA 1.719 58.101 56.287 0.158 0.000 0.933 54 K CB -0.362 32.244 32.500 0.177 0.000 0.717 54 K HN 0.054 nan 8.250 nan 0.000 0.442 55 M N -0.259 119.457 119.600 0.193 0.000 2.175 55 M HA -0.183 4.295 4.480 -0.002 0.000 0.264 55 M C 2.154 178.637 176.300 0.306 0.000 1.063 55 M CA 1.344 56.791 55.300 0.245 0.000 1.119 55 M CB -0.705 32.054 32.600 0.264 0.000 1.377 55 M HN 0.218 nan 8.290 nan 0.000 0.415 56 Y N 2.041 122.415 120.300 0.124 0.000 2.114 56 Y HA -0.202 4.346 4.550 -0.003 0.000 0.284 56 Y C 2.288 177.960 175.900 -0.380 0.000 1.143 56 Y CA 1.629 59.665 58.100 -0.106 0.000 1.135 56 Y CB -0.410 37.883 38.460 -0.278 0.000 0.980 56 Y HN 0.021 nan 8.280 nan 0.000 0.499 57 K N 0.547 120.550 120.400 -0.662 0.000 2.103 57 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 57 K C 2.143 178.484 176.600 -0.432 0.000 1.048 57 K CA 1.640 57.523 56.287 -0.674 0.000 0.930 57 K CB -0.517 31.716 32.500 -0.444 0.000 0.716 57 K HN 0.574 nan 8.250 nan 0.000 0.444 58 Q N 0.003 119.661 119.800 -0.237 0.000 2.061 58 Q HA -0.127 4.211 4.340 -0.002 0.000 0.204 58 Q C 2.141 178.013 176.000 -0.213 0.000 0.984 58 Q CA 1.678 57.397 55.803 -0.139 0.000 0.846 58 Q CB -0.178 28.553 28.738 -0.011 0.000 0.902 58 Q HN 0.353 nan 8.270 nan 0.000 0.421 59 A N 0.706 123.349 122.820 -0.296 0.000 1.865 59 A HA -0.313 4.006 4.320 -0.002 0.000 0.217 59 A C 1.948 179.021 177.584 -0.852 0.000 1.191 59 A CA 1.882 53.635 52.037 -0.474 0.000 0.623 59 A CB -0.780 17.825 19.000 -0.657 0.000 0.826 59 A HN 0.437 nan 8.150 nan 0.000 0.444 60 Q N -0.883 118.230 119.800 -1.144 0.000 2.135 60 Q HA -0.166 4.172 4.340 -0.002 0.000 0.204 60 Q C 2.180 177.948 176.000 -0.387 0.000 0.981 60 Q CA 1.728 56.919 55.803 -1.020 0.000 0.856 60 Q CB -0.337 27.813 28.738 -0.981 0.000 0.902 60 Q HN 0.671 nan 8.270 nan 0.000 0.425 61 A N 0.115 122.765 122.820 -0.283 0.000 1.929 61 A HA -0.100 4.218 4.320 -0.002 0.000 0.216 61 A C 1.878 179.480 177.584 0.031 0.000 1.176 61 A CA 1.375 53.355 52.037 -0.096 0.000 0.628 61 A CB -0.273 18.672 19.000 -0.092 0.000 0.816 61 A HN 0.457 nan 8.150 nan 0.000 0.444 62 S N -0.717 115.007 115.700 0.039 0.000 2.763 62 S HA 0.288 4.756 4.470 -0.002 0.000 0.237 62 S C 0.112 174.937 174.600 0.375 0.000 0.966 62 S CA -0.652 57.636 58.200 0.148 0.000 1.017 62 S CB -0.920 62.334 63.200 0.089 0.000 0.780 62 S HN 0.346 nan 8.310 nan 0.000 0.476 63 F N 4.151 124.246 119.950 0.242 0.000 2.553 63 F HA 0.458 4.983 4.527 -0.004 0.000 0.356 63 F C 0.088 176.123 175.800 0.393 0.000 1.142 63 F CA -0.501 57.720 58.000 0.367 0.000 1.322 63 F CB 0.334 39.522 39.000 0.314 0.000 1.126 63 F HN 0.504 nan 8.300 nan 0.000 0.599 64 W N 4.292 125.101 121.300 -0.819 0.000 3.161 64 W HA 0.474 5.133 4.660 -0.003 0.000 0.314 64 W C -2.041 174.028 176.519 -0.749 0.000 1.245 64 W CA -0.609 56.324 57.345 -0.687 0.000 1.191 64 W CB 0.278 29.573 29.460 -0.274 0.000 1.392 64 W HN 0.812 nan 8.180 nan 0.000 0.568 65 T N -1.732 112.600 114.554 -0.369 0.000 2.907 65 T HA 0.595 4.944 4.350 -0.002 0.000 0.292 65 T C 0.943 175.582 174.700 -0.102 0.000 1.043 65 T CA 0.080 61.927 62.100 -0.422 0.000 1.003 65 T CB 1.943 70.640 68.868 -0.285 0.000 1.084 65 T HN 1.026 nan 8.240 nan 0.000 0.483 66 A N 1.345 124.049 122.820 -0.195 0.000 1.884 66 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 66 A C 2.035 179.651 177.584 0.054 0.000 1.197 66 A CA 2.381 54.407 52.037 -0.018 0.000 0.637 66 A CB -1.367 17.572 19.000 -0.102 0.000 0.827 66 A HN 0.967 nan 8.150 nan 0.000 0.450 67 E N 0.161 120.361 120.200 -0.001 0.000 2.169 67 E HA -0.237 4.111 4.350 -0.002 0.000 0.202 67 E C 1.792 178.422 176.600 0.050 0.000 1.016 67 E CA 1.757 58.164 56.400 0.013 0.000 0.817 67 E CB -0.364 29.334 29.700 -0.004 0.000 0.736 67 E HN 0.809 nan 8.360 nan 0.000 0.462 68 E N -0.080 120.177 120.200 0.095 0.000 2.265 68 E HA -0.083 4.266 4.350 -0.002 0.000 0.196 68 E C -0.057 176.629 176.600 0.144 0.000 0.996 68 E CA 0.441 56.915 56.400 0.123 0.000 0.832 68 E CB 0.136 29.945 29.700 0.181 0.000 0.756 68 E HN 0.051 nan 8.360 nan 0.000 0.491 69 V N 2.778 122.798 119.914 0.177 0.000 2.408 69 V HA 0.014 4.133 4.120 -0.002 0.000 0.267 69 V C -0.161 175.978 176.094 0.075 0.000 1.047 69 V CA -0.474 61.938 62.300 0.188 0.000 0.937 69 V CB 0.929 32.879 31.823 0.211 0.000 0.999 69 V HN 0.048 nan 8.190 nan 0.000 0.472 70 D N 4.994 125.404 120.400 0.017 0.000 2.339 70 D HA 0.203 4.842 4.640 -0.002 0.000 0.256 70 D C 0.372 176.672 176.300 0.000 0.000 1.214 70 D CA 0.054 54.044 54.000 -0.016 0.000 0.877 70 D CB 0.734 41.496 40.800 -0.063 0.000 1.111 70 D HN 0.482 nan 8.370 nan 0.000 0.478 71 L N 3.306 124.529 121.223 0.001 0.000 2.984 71 L HA 0.184 4.522 4.340 -0.002 0.000 0.246 71 L C 1.383 178.268 176.870 0.025 0.000 1.268 71 L CA -0.215 54.630 54.840 0.007 0.000 1.054 71 L CB 0.108 42.137 42.059 -0.050 0.000 1.393 71 L HN 0.332 nan 8.230 nan 0.000 0.532 72 S N -0.099 115.617 115.700 0.026 0.000 2.406 72 S HA -0.077 4.392 4.470 -0.002 0.000 0.224 72 S C 1.835 176.474 174.600 0.065 0.000 1.030 72 S CA 0.765 58.984 58.200 0.031 0.000 0.958 72 S CB 0.171 63.380 63.200 0.015 0.000 0.811 72 S HN 0.386 nan 8.310 nan 0.000 0.489 73 K N 0.870 121.324 120.400 0.090 0.000 2.404 73 K HA 0.040 4.359 4.320 -0.002 0.000 0.194 73 K C 0.551 177.303 176.600 0.254 0.000 1.023 73 K CA 0.258 56.634 56.287 0.147 0.000 1.094 73 K CB 0.151 32.743 32.500 0.153 0.000 0.841 73 K HN 0.131 nan 8.250 nan 0.000 0.523 74 D N 1.411 121.947 120.400 0.227 0.000 2.077 74 D HA -0.171 4.467 4.640 -0.002 0.000 0.196 74 D C 1.866 178.382 176.300 0.360 0.000 0.986 74 D CA 1.116 55.305 54.000 0.315 0.000 0.829 74 D CB -0.155 40.864 40.800 0.365 0.000 0.983 74 D HN 0.168 nan 8.370 nan 0.000 0.453 75 L N 0.787 122.185 121.223 0.291 0.000 2.103 75 L HA -0.205 4.133 4.340 -0.002 0.000 0.215 75 L C -0.579 176.451 176.870 0.267 0.000 1.080 75 L CA 1.577 56.594 54.840 0.294 0.000 0.764 75 L CB -1.376 40.799 42.059 0.193 0.000 0.890 75 L HN 0.114 nan 8.230 nan 0.000 0.435 76 P HA -0.109 nan 4.420 nan 0.000 0.218 76 P C 1.441 178.745 177.300 0.007 0.000 1.152 76 P CA 1.230 64.359 63.100 0.049 0.000 0.826 76 P CB -0.035 31.642 31.700 -0.039 0.000 0.790 77 H N -2.216 116.920 119.070 0.110 0.000 2.363 77 H HA -0.105 4.449 4.556 -0.003 0.000 0.301 77 H C 1.958 177.344 175.328 0.097 0.000 1.074 77 H CA 1.170 57.265 56.048 0.078 0.000 1.354 77 H CB -0.797 29.011 29.762 0.075 0.000 1.397 77 H HN 0.299 nan 8.280 nan 0.000 0.516 78 W N 2.726 124.067 121.300 0.069 0.000 2.317 78 W HA -0.217 4.443 4.660 0.000 0.000 0.318 78 W C 1.210 177.724 176.519 -0.009 0.000 1.227 78 W CA 1.216 58.538 57.345 -0.038 0.000 1.269 78 W CB -0.147 29.293 29.460 -0.034 0.000 1.155 78 W HN 0.148 nan 8.180 nan 0.000 0.484 79 N N 1.144 119.869 118.700 0.042 0.000 2.573 79 N HA -0.147 4.591 4.740 -0.002 0.000 0.187 79 N C 1.231 176.662 175.510 -0.132 0.000 1.107 79 N CA 1.220 54.213 53.050 -0.094 0.000 0.918 79 N CB -0.430 38.081 38.487 0.040 0.000 0.966 79 N HN 0.138 nan 8.380 nan 0.000 0.448 80 K N 0.632 120.967 120.400 -0.109 0.000 2.404 80 K HA 0.226 4.544 4.320 -0.002 0.000 0.194 80 K C 0.173 176.694 176.600 -0.132 0.000 1.023 80 K CA -0.018 56.208 56.287 -0.101 0.000 1.094 80 K CB 0.123 32.580 32.500 -0.073 0.000 0.841 80 K HN 0.056 nan 8.250 nan 0.000 0.523 81 L N 1.914 123.004 121.223 -0.221 0.000 2.395 81 L HA 0.225 4.563 4.340 -0.002 0.000 0.269 81 L C 0.461 177.192 176.870 -0.232 0.000 1.133 81 L CA -0.783 53.910 54.840 -0.245 0.000 0.812 81 L CB 0.820 42.642 42.059 -0.395 0.000 1.125 81 L HN -0.036 nan 8.230 nan 0.000 0.452 82 K N 1.264 121.568 120.400 -0.161 0.000 2.126 82 K HA 0.256 4.575 4.320 -0.002 0.000 0.257 82 K C 0.874 177.396 176.600 -0.130 0.000 1.007 82 K CA -0.032 56.179 56.287 -0.126 0.000 0.928 82 K CB 0.959 33.407 32.500 -0.085 0.000 1.013 82 K HN 0.698 nan 8.250 nan 0.000 0.473 83 A N 1.877 124.638 122.820 -0.098 0.000 1.903 83 A HA -0.256 4.062 4.320 -0.002 0.000 0.219 83 A C 1.577 179.148 177.584 -0.022 0.000 1.191 83 A CA 2.432 54.430 52.037 -0.065 0.000 0.638 83 A CB -0.602 18.368 19.000 -0.050 0.000 0.823 83 A HN 0.867 nan 8.150 nan 0.000 0.451 84 D N -0.653 119.726 120.400 -0.036 0.000 2.224 84 D HA -0.149 4.490 4.640 -0.002 0.000 0.205 84 D C 1.605 177.943 176.300 0.063 0.000 0.965 84 D CA 1.437 55.431 54.000 -0.009 0.000 0.852 84 D CB -0.607 40.159 40.800 -0.057 0.000 0.947 84 D HN 0.638 nan 8.370 nan 0.000 0.494 85 E N 0.473 120.676 120.200 0.005 0.000 2.072 85 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 85 E C 2.008 178.645 176.600 0.061 0.000 0.982 85 E CA 0.786 57.198 56.400 0.019 0.000 0.803 85 E CB 0.148 29.812 29.700 -0.060 0.000 0.755 85 E HN 0.225 nan 8.360 nan 0.000 0.453 86 K N -0.455 119.903 120.400 -0.071 0.000 2.211 86 K HA -0.164 4.154 4.320 -0.002 0.000 0.203 86 K C 1.916 178.635 176.600 0.198 0.000 1.050 86 K CA 0.887 57.100 56.287 -0.123 0.000 0.945 86 K CB -0.101 32.170 32.500 -0.381 0.000 0.732 86 K HN 0.208 nan 8.250 nan 0.000 0.451 87 Y N 0.387 120.735 120.300 0.079 0.000 2.184 87 Y HA -0.222 4.327 4.550 -0.002 0.000 0.290 87 Y C 2.020 177.978 175.900 0.097 0.000 1.129 87 Y CA 1.277 59.422 58.100 0.074 0.000 1.144 87 Y CB -0.265 38.167 38.460 -0.047 0.000 0.995 87 Y HN -0.002 nan 8.280 nan 0.000 0.513 88 F N 0.318 120.363 119.950 0.157 0.000 2.102 88 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 88 F C 2.010 177.894 175.800 0.140 0.000 1.105 88 F CA 1.879 59.938 58.000 0.097 0.000 1.239 88 F CB -0.556 38.487 39.000 0.072 0.000 0.991 88 F HN 0.044 nan 8.300 nan 0.000 0.474 89 I N 0.068 120.873 120.570 0.392 0.000 2.202 89 I HA -0.303 3.865 4.170 -0.002 0.000 0.242 89 I C 2.634 178.901 176.117 0.250 0.000 1.091 89 I CA 1.518 63.021 61.300 0.339 0.000 1.368 89 I CB -0.709 37.555 38.000 0.440 0.000 1.058 89 I HN 0.286 nan 8.210 nan 0.000 0.410 90 S N -0.354 115.530 115.700 0.308 0.000 2.419 90 S HA -0.232 4.236 4.470 -0.002 0.000 0.233 90 S C 1.823 176.443 174.600 0.034 0.000 1.016 90 S CA 1.193 59.515 58.200 0.203 0.000 0.974 90 S CB -0.591 62.760 63.200 0.252 0.000 0.786 90 S HN 0.461 nan 8.310 nan 0.000 0.492 91 H N 2.192 121.174 119.070 -0.145 0.000 2.343 91 H HA 0.218 4.772 4.556 -0.002 0.000 0.303 91 H C 2.197 177.560 175.328 0.058 0.000 1.068 91 H CA 1.479 57.435 56.048 -0.153 0.000 1.359 91 H CB -0.517 29.124 29.762 -0.200 0.000 1.402 91 H HN 0.632 nan 8.280 nan 0.000 0.515 92 I N -1.385 119.228 120.570 0.071 0.000 2.286 92 I HA -0.181 3.987 4.170 -0.002 0.000 0.248 92 I C 1.857 178.066 176.117 0.153 0.000 1.115 92 I CA 1.441 62.795 61.300 0.091 0.000 1.392 92 I CB -0.609 37.300 38.000 -0.152 0.000 1.065 92 I HN 0.074 nan 8.210 nan 0.000 0.418 93 L N 1.251 122.581 121.223 0.178 0.000 2.083 93 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 93 L C 3.020 179.960 176.870 0.116 0.000 1.083 93 L CA 1.470 56.435 54.840 0.208 0.000 0.752 93 L CB -0.668 41.524 42.059 0.221 0.000 0.899 93 L HN 0.428 nan 8.230 nan 0.000 0.433 94 A N -0.614 122.214 122.820 0.014 0.000 1.930 94 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 94 A C 2.026 179.621 177.584 0.019 0.000 1.175 94 A CA 1.173 53.199 52.037 -0.018 0.000 0.627 94 A CB -0.713 17.971 19.000 -0.525 0.000 0.815 94 A HN 0.303 nan 8.150 nan 0.000 0.443 95 F N -1.527 118.437 119.950 0.023 0.000 2.171 95 F HA -0.106 4.420 4.527 -0.002 0.000 0.300 95 F C 2.036 177.860 175.800 0.041 0.000 1.090 95 F CA 1.253 59.279 58.000 0.043 0.000 1.293 95 F CB -0.383 38.631 39.000 0.024 0.000 1.013 95 F HN 0.218 nan 8.300 nan 0.000 0.486 96 F N 0.205 120.161 119.950 0.010 0.000 2.069 96 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 96 F C 2.538 178.183 175.800 -0.259 0.000 1.113 96 F CA 1.213 58.909 58.000 -0.507 0.000 1.214 96 F CB -1.326 36.820 39.000 -1.423 0.000 0.978 96 F HN -0.090 nan 8.300 nan 0.000 0.474 97 A N -0.358 122.504 122.820 0.070 0.000 2.024 97 A HA -0.094 4.224 4.320 -0.002 0.000 0.220 97 A C 2.355 179.998 177.584 0.099 0.000 1.164 97 A CA 1.808 53.934 52.037 0.147 0.000 0.643 97 A CB -1.227 17.913 19.000 0.233 0.000 0.806 97 A HN 0.346 nan 8.150 nan 0.000 0.451 98 A N 0.236 123.122 122.820 0.110 0.000 1.874 98 A HA -0.010 4.309 4.320 -0.002 0.000 0.214 98 A C 2.498 180.134 177.584 0.087 0.000 1.189 98 A CA 2.009 54.084 52.037 0.063 0.000 0.615 98 A CB -1.130 17.899 19.000 0.048 0.000 0.830 98 A HN 1.085 nan 8.150 nan 0.000 0.443 99 S N -0.796 115.002 115.700 0.163 0.000 2.381 99 S HA -0.184 4.284 4.470 -0.002 0.000 0.230 99 S C 0.805 175.492 174.600 0.144 0.000 1.052 99 S CA 1.657 59.965 58.200 0.180 0.000 1.068 99 S CB -0.340 63.069 63.200 0.350 0.000 0.918 99 S HN 0.576 nan 8.310 nan 0.000 0.448 106 N N 0.713 119.462 118.700 0.082 0.000 2.109 106 N HA -0.112 4.626 4.740 -0.002 0.000 0.188 106 N C 1.853 177.352 175.510 -0.018 0.000 1.034 106 N CA 0.677 53.750 53.050 0.039 0.000 0.846 106 N CB 0.273 38.778 38.487 0.030 0.000 1.010 106 N HN 0.220 nan 8.380 nan 0.000 0.425 107 L N 1.077 122.306 121.223 0.008 0.000 2.056 107 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 107 L C 2.239 179.157 176.870 0.080 0.000 1.078 107 L CA 1.137 56.014 54.840 0.060 0.000 0.749 107 L CB -0.803 41.391 42.059 0.225 0.000 0.901 107 L HN 0.138 nan 8.230 nan 0.000 0.433 108 V N -0.723 119.230 119.914 0.066 0.000 2.343 108 V HA -0.285 3.833 4.120 -0.002 0.000 0.247 108 V C 2.373 178.483 176.094 0.028 0.000 1.051 108 V CA 2.456 64.783 62.300 0.046 0.000 1.036 108 V CB -0.084 31.759 31.823 0.033 0.000 0.654 108 V HN 0.756 nan 8.190 nan 0.000 0.451 109 E N -1.190 119.025 120.200 0.024 0.000 2.192 109 E HA -0.008 4.340 4.350 -0.002 0.000 0.196 109 E C 2.420 179.017 176.600 -0.006 0.000 0.922 109 E CA -0.117 56.289 56.400 0.009 0.000 0.924 109 E CB 0.060 29.768 29.700 0.013 0.000 0.911 109 E HN 0.498 nan 8.360 nan 0.000 0.478 110 R N -0.319 120.192 120.500 0.018 0.000 2.056 110 R HA 0.016 4.355 4.340 -0.002 0.000 0.227 110 R C 2.279 178.526 176.300 -0.090 0.000 1.149 110 R CA 1.467 57.562 56.100 -0.007 0.000 0.937 110 R CB -0.407 29.934 30.300 0.068 0.000 0.835 110 R HN 0.174 nan 8.270 nan 0.000 0.430 111 F N 0.286 120.080 119.950 -0.260 0.000 2.456 111 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 111 F C 2.539 177.954 175.800 -0.642 0.000 1.104 111 F CA 0.734 58.470 58.000 -0.440 0.000 1.435 111 F CB 0.084 38.654 39.000 -0.715 0.000 1.078 111 F HN 0.048 nan 8.300 nan 0.000 0.546 112 S N -0.961 114.589 115.700 -0.251 0.000 2.603 112 S HA -0.027 4.441 4.470 -0.002 0.000 0.220 112 S C 1.755 176.300 174.600 -0.092 0.000 0.967 112 S CA 0.490 58.598 58.200 -0.153 0.000 0.920 112 S CB -0.022 63.187 63.200 0.014 0.000 0.773 112 S HN 0.273 nan 8.310 nan 0.000 0.529 113 Q N 0.334 120.064 119.800 -0.118 0.000 2.580 113 Q HA 0.212 4.551 4.340 -0.002 0.000 0.239 113 Q C 1.714 177.634 176.000 -0.132 0.000 0.873 113 Q CA 0.526 56.272 55.803 -0.096 0.000 0.951 113 Q CB -0.316 28.379 28.738 -0.072 0.000 1.172 113 Q HN 0.591 nan 8.270 nan 0.000 0.616 114 E N 0.674 120.763 120.200 -0.185 0.000 2.072 114 E HA -0.058 4.290 4.350 -0.002 0.000 0.191 114 E C 0.773 177.212 176.600 -0.269 0.000 0.985 114 E CA 0.438 56.695 56.400 -0.238 0.000 0.801 114 E CB 0.201 29.726 29.700 -0.292 0.000 0.750 114 E HN -0.053 nan 8.360 nan 0.000 0.452 115 V N 1.981 121.754 119.914 -0.235 0.000 2.572 115 V HA -0.069 4.050 4.120 -0.002 0.000 0.291 115 V C 0.622 176.658 176.094 -0.096 0.000 1.039 115 V CA 0.251 62.456 62.300 -0.158 0.000 1.055 115 V CB 1.259 33.091 31.823 0.015 0.000 0.969 115 V HN 0.209 nan 8.190 nan 0.000 0.482 116 Q N 4.124 123.865 119.800 -0.099 0.000 2.396 116 Q HA 0.183 4.522 4.340 -0.002 0.000 0.209 116 Q C 0.477 176.463 176.000 -0.023 0.000 0.906 116 Q CA 0.288 56.051 55.803 -0.065 0.000 0.927 116 Q CB 0.294 28.980 28.738 -0.087 0.000 1.069 116 Q HN 0.640 nan 8.270 nan 0.000 0.523 117 V N 5.804 125.709 119.914 -0.015 0.000 2.458 117 V HA -0.052 4.066 4.120 -0.002 0.000 0.287 117 V C -1.059 175.075 176.094 0.068 0.000 1.009 117 V CA -0.319 61.994 62.300 0.021 0.000 1.091 117 V CB 0.390 32.155 31.823 -0.096 0.000 0.960 117 V HN 0.143 nan 8.190 nan 0.000 0.476 118 P HA -0.192 nan 4.420 nan 0.000 0.216 118 P C 1.230 178.589 177.300 0.098 0.000 1.153 118 P CA 1.351 64.474 63.100 0.038 0.000 0.858 118 P CB 0.521 32.197 31.700 -0.040 0.000 0.789 119 E N 0.470 120.761 120.200 0.151 0.000 2.085 119 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 119 E C 2.359 179.143 176.600 0.305 0.000 0.994 119 E CA 1.818 58.418 56.400 0.333 0.000 0.801 119 E CB -1.246 28.698 29.700 0.408 0.000 0.743 119 E HN 0.257 nan 8.360 nan 0.000 0.453 120 A N 0.881 123.883 122.820 0.303 0.000 1.930 120 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 120 A C 1.996 179.898 177.584 0.529 0.000 1.175 120 A CA 1.426 53.763 52.037 0.499 0.000 0.627 120 A CB -0.337 18.987 19.000 0.540 0.000 0.815 120 A HN 0.097 nan 8.150 nan 0.000 0.443 121 R N -1.045 119.667 120.500 0.354 0.000 2.148 121 R HA -0.097 4.242 4.340 -0.002 0.000 0.227 121 R C 2.086 178.480 176.300 0.156 0.000 1.103 121 R CA 1.297 57.576 56.100 0.299 0.000 0.983 121 R CB -0.714 29.671 30.300 0.141 0.000 0.874 121 R HN 0.583 nan 8.270 nan 0.000 0.451 122 C N 0.095 119.380 119.300 -0.026 0.000 2.440 122 C HA -0.069 4.390 4.460 -0.002 0.000 0.278 122 C C 2.333 177.118 174.990 -0.342 0.000 1.295 122 C CA 0.196 58.966 59.018 -0.413 0.000 1.738 122 C CB -0.908 26.206 27.740 -1.043 0.000 1.987 122 C HN 0.435 nan 8.230 nan 0.000 0.492 123 F N 0.324 120.092 119.950 -0.303 0.000 2.146 123 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 123 F C 2.132 177.779 175.800 -0.256 0.000 1.096 123 F CA 1.585 59.401 58.000 -0.305 0.000 1.275 123 F CB -0.527 37.950 39.000 -0.873 0.000 1.008 123 F HN 0.266 nan 8.300 nan 0.000 0.480 124 Y N 0.105 120.471 120.300 0.111 0.000 2.242 124 Y HA -0.033 4.516 4.550 -0.003 0.000 0.291 124 Y C 2.744 178.654 175.900 0.017 0.000 1.137 124 Y CA 1.264 59.431 58.100 0.112 0.000 1.181 124 Y CB -1.305 37.279 38.460 0.206 0.000 0.989 124 Y HN 0.101 nan 8.280 nan 0.000 0.527 125 G N -0.910 107.993 108.800 0.171 0.000 2.442 125 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.219 125 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.219 125 G C 1.554 176.476 174.900 0.036 0.000 1.141 125 G CA 0.798 45.951 45.100 0.089 0.000 0.763 125 G HN 0.425 nan 8.290 nan 0.000 0.554 126 F N 0.553 120.447 119.950 -0.095 0.000 2.293 126 F HA 0.110 4.636 4.527 -0.002 0.000 0.297 126 F C 2.782 178.462 175.800 -0.199 0.000 1.089 126 F CA 1.408 59.334 58.000 -0.124 0.000 1.377 126 F CB 0.068 38.995 39.000 -0.123 0.000 1.051 126 F HN 0.216 nan 8.300 nan 0.000 0.511 127 Q N 0.412 120.126 119.800 -0.144 0.000 2.167 127 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 127 Q C 2.127 178.011 176.000 -0.193 0.000 0.970 127 Q CA 1.781 57.440 55.803 -0.240 0.000 0.855 127 Q CB -0.138 28.378 28.738 -0.369 0.000 0.911 127 Q HN 0.533 nan 8.270 nan 0.000 0.438 128 I N 0.225 120.722 120.570 -0.121 0.000 2.163 128 I HA -0.276 3.892 4.170 -0.002 0.000 0.240 128 I C 2.251 178.253 176.117 -0.193 0.000 1.081 128 I CA 0.571 61.808 61.300 -0.105 0.000 1.353 128 I CB -0.329 37.643 38.000 -0.047 0.000 1.054 128 I HN 0.305 nan 8.210 nan 0.000 0.407 129 L N 0.917 121.975 121.223 -0.275 0.000 1.989 129 L HA -0.239 4.100 4.340 -0.002 0.000 0.211 129 L C 2.353 178.983 176.870 -0.400 0.000 1.071 129 L CA 1.996 56.629 54.840 -0.344 0.000 0.749 129 L CB -0.656 41.112 42.059 -0.485 0.000 0.890 129 L HN 0.110 nan 8.230 nan 0.000 0.431 130 I N 0.084 120.373 120.570 -0.468 0.000 2.208 130 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 130 I C 2.529 178.238 176.117 -0.681 0.000 1.097 130 I CA 1.287 62.289 61.300 -0.497 0.000 1.363 130 I CB -1.231 36.632 38.000 -0.228 0.000 1.051 130 I HN 0.422 nan 8.210 nan 0.000 0.413 131 E N 0.510 120.418 120.200 -0.486 0.000 2.118 131 E HA -0.226 4.122 4.350 -0.002 0.000 0.195 131 E C 1.865 178.309 176.600 -0.259 0.000 0.992 131 E CA 1.246 57.413 56.400 -0.387 0.000 0.804 131 E CB -0.646 28.983 29.700 -0.119 0.000 0.741 131 E HN 0.650 nan 8.360 nan 0.000 0.458 132 N N 0.154 118.709 118.700 -0.241 0.000 2.244 132 N HA -0.104 4.635 4.740 -0.002 0.000 0.183 132 N C 1.916 177.292 175.510 -0.223 0.000 1.016 132 N CA 0.827 53.771 53.050 -0.176 0.000 0.866 132 N CB 0.115 38.504 38.487 -0.164 0.000 0.980 132 N HN -0.070 nan 8.380 nan 0.000 0.430 133 V N 1.048 120.743 119.914 -0.365 0.000 2.407 133 V HA -0.242 3.876 4.120 -0.002 0.000 0.248 133 V C 1.617 177.520 176.094 -0.319 0.000 1.055 133 V CA 1.654 63.676 62.300 -0.464 0.000 1.049 133 V CB -0.719 30.619 31.823 -0.809 0.000 0.662 133 V HN 0.449 nan 8.190 nan 0.000 0.455 134 H N -0.599 118.287 119.070 -0.307 0.000 2.387 134 H HA -0.139 4.416 4.556 -0.003 0.000 0.299 134 H C 2.562 177.754 175.328 -0.226 0.000 1.099 134 H CA 1.286 57.176 56.048 -0.264 0.000 1.315 134 H CB 0.046 29.779 29.762 -0.050 0.000 1.380 134 H HN 0.365 nan 8.280 nan 0.000 0.513 135 S N 0.136 115.874 115.700 0.063 0.000 2.368 135 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 135 S C 2.000 176.611 174.600 0.018 0.000 1.029 135 S CA 0.887 59.150 58.200 0.105 0.000 0.988 135 S CB -0.007 63.231 63.200 0.063 0.000 0.838 135 S HN 0.445 nan 8.310 nan 0.000 0.462 136 E N 0.394 120.551 120.200 -0.072 0.000 2.077 136 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 136 E C 2.037 178.581 176.600 -0.093 0.000 0.989 136 E CA 1.100 57.448 56.400 -0.087 0.000 0.800 136 E CB -0.123 29.498 29.700 -0.132 0.000 0.746 136 E HN 0.297 nan 8.360 nan 0.000 0.452 137 M N -0.219 119.285 119.600 -0.160 0.000 2.080 137 M HA -0.193 4.286 4.480 -0.002 0.000 0.260 137 M C 1.626 177.818 176.300 -0.180 0.000 1.068 137 M CA 1.594 56.779 55.300 -0.192 0.000 1.109 137 M CB -0.435 32.007 32.600 -0.263 0.000 1.342 137 M HN 0.165 nan 8.290 nan 0.000 0.405 138 Y N -0.624 119.667 120.300 -0.015 0.000 2.200 138 Y HA -0.109 4.440 4.550 -0.002 0.000 0.290 138 Y C 2.689 178.594 175.900 0.009 0.000 1.137 138 Y CA 1.544 59.645 58.100 0.002 0.000 1.163 138 Y CB -1.261 37.224 38.460 0.043 0.000 0.988 138 Y HN 0.259 nan 8.280 nan 0.000 0.518 139 S N -0.018 115.769 115.700 0.145 0.000 2.359 139 S HA -0.182 4.286 4.470 -0.002 0.000 0.224 139 S C 2.061 176.664 174.600 0.005 0.000 1.035 139 S CA 1.272 59.516 58.200 0.074 0.000 1.018 139 S CB -0.723 62.490 63.200 0.021 0.000 0.876 139 S HN 0.274 nan 8.310 nan 0.000 0.448 140 L N 1.624 122.825 121.223 -0.037 0.000 2.042 140 L HA -0.027 4.311 4.340 -0.002 0.000 0.210 140 L C 1.978 178.744 176.870 -0.173 0.000 1.076 140 L CA 1.567 56.352 54.840 -0.092 0.000 0.749 140 L CB -0.690 41.315 42.059 -0.090 0.000 0.893 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -1.578 119.544 121.223 -0.168 0.000 2.056 141 L HA -0.210 4.128 4.340 -0.002 0.000 0.207 141 L C 2.437 179.048 176.870 -0.430 0.000 1.078 141 L CA 1.195 55.813 54.840 -0.369 0.000 0.749 141 L CB -0.400 41.599 42.059 -0.099 0.000 0.901 141 L HN 0.216 nan 8.230 nan 0.000 0.433 142 I N -0.122 120.380 120.570 -0.112 0.000 2.252 142 I HA -0.298 3.870 4.170 -0.002 0.000 0.245 142 I C 2.000 178.055 176.117 -0.104 0.000 1.102 142 I CA 1.439 62.714 61.300 -0.042 0.000 1.385 142 I CB -0.231 37.829 38.000 0.100 0.000 1.064 142 I HN 0.251 nan 8.210 nan 0.000 0.414 143 D N -0.123 120.218 120.400 -0.099 0.000 2.263 143 D HA -0.193 4.445 4.640 -0.002 0.000 0.208 143 D C 2.094 178.307 176.300 -0.146 0.000 0.971 143 D CA 1.652 55.599 54.000 -0.089 0.000 0.867 143 D CB 0.193 40.951 40.800 -0.069 0.000 0.929 143 D HN 0.345 nan 8.370 nan 0.000 0.492 144 T N -2.687 111.699 114.554 -0.280 0.000 3.023 144 T HA -0.044 4.304 4.350 -0.002 0.000 0.249 144 T C 1.408 175.926 174.700 -0.303 0.000 1.050 144 T CA 0.101 62.028 62.100 -0.289 0.000 1.088 144 T CB -0.338 68.325 68.868 -0.341 0.000 0.946 144 T HN 0.026 nan 8.240 nan 0.000 0.480 145 Y N 1.192 121.263 120.300 -0.382 0.000 2.519 145 Y HA 0.519 5.069 4.550 -0.000 0.000 0.287 145 Y C 0.979 176.559 175.900 -0.533 0.000 1.128 145 Y CA -1.077 56.531 58.100 -0.820 0.000 1.282 145 Y CB 0.011 37.657 38.460 -1.358 0.000 1.027 145 Y HN 0.271 nan 8.280 nan 0.000 0.551 146 I N 0.854 121.354 120.570 -0.116 0.000 2.623 146 I HA 0.219 4.387 4.170 -0.002 0.000 0.275 146 I C 0.162 176.286 176.117 0.012 0.000 1.108 146 I CA -0.562 60.741 61.300 0.005 0.000 1.120 146 I CB 1.384 39.398 38.000 0.022 0.000 1.249 146 I HN -0.083 nan 8.210 nan 0.000 0.500 147 R N 1.310 121.830 120.500 0.033 0.000 2.066 147 R HA -0.071 4.267 4.340 -0.002 0.000 0.232 147 R C 0.689 177.015 176.300 0.043 0.000 1.131 147 R CA 0.765 56.884 56.100 0.031 0.000 0.955 147 R CB -0.557 29.771 30.300 0.046 0.000 0.851 147 R HN 0.423 nan 8.270 nan 0.000 0.432 148 D N 2.318 122.758 120.400 0.067 0.000 2.382 148 D HA -0.001 4.637 4.640 -0.002 0.000 0.259 148 D C -1.373 174.963 176.300 0.059 0.000 1.224 148 D CA -1.909 52.132 54.000 0.069 0.000 0.894 148 D CB 1.067 41.926 40.800 0.098 0.000 1.127 148 D HN 0.016 nan 8.370 nan 0.000 0.487 149 P HA -0.153 nan 4.420 nan 0.000 0.218 149 P C 0.966 178.264 177.300 -0.003 0.000 1.149 149 P CA 0.762 63.873 63.100 0.020 0.000 0.817 149 P CB 0.449 32.151 31.700 0.004 0.000 0.785 150 K N 0.551 120.944 120.400 -0.012 0.000 2.155 150 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 150 K C 2.077 178.641 176.600 -0.060 0.000 1.052 150 K CA 0.927 57.148 56.287 -0.110 0.000 0.948 150 K CB -0.324 32.133 32.500 -0.072 0.000 0.728 150 K HN 0.240 nan 8.250 nan 0.000 0.448 151 K N 0.405 120.890 120.400 0.140 0.000 2.097 151 K HA -0.035 4.283 4.320 -0.002 0.000 0.205 151 K C 2.175 178.857 176.600 0.135 0.000 1.050 151 K CA 0.787 57.232 56.287 0.262 0.000 0.938 151 K CB 0.021 32.642 32.500 0.201 0.000 0.718 151 K HN 0.082 nan 8.250 nan 0.000 0.442 152 R N 1.184 121.724 120.500 0.067 0.000 2.083 152 R HA -0.177 4.161 4.340 -0.002 0.000 0.237 152 R C 2.252 178.610 176.300 0.095 0.000 1.137 152 R CA 1.974 58.107 56.100 0.055 0.000 0.951 152 R CB -0.240 30.146 30.300 0.143 0.000 0.851 152 R HN 0.464 nan 8.270 nan 0.000 0.434 153 E N -0.298 119.944 120.200 0.069 0.000 2.274 153 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 153 E C 1.480 178.092 176.600 0.020 0.000 0.996 153 E CA 0.672 57.114 56.400 0.069 0.000 0.840 153 E CB -0.241 29.429 29.700 -0.050 0.000 0.772 153 E HN 0.188 nan 8.360 nan 0.000 0.491 154 F N 1.089 121.045 119.950 0.010 0.000 2.293 154 F HA -0.028 4.498 4.527 -0.002 0.000 0.300 154 F C 1.978 177.730 175.800 -0.079 0.000 1.086 154 F CA 0.582 58.578 58.000 -0.007 0.000 1.375 154 F CB -0.202 38.804 39.000 0.010 0.000 1.045 154 F HN 0.125 nan 8.300 nan 0.000 0.516 155 L N -1.504 119.714 121.223 -0.009 0.000 2.131 155 L HA -0.038 4.301 4.340 -0.002 0.000 0.206 155 L C 1.731 178.305 176.870 -0.492 0.000 1.087 155 L CA 1.803 56.432 54.840 -0.351 0.000 0.767 155 L CB -0.869 40.855 42.059 -0.557 0.000 0.917 155 L HN -0.029 nan 8.230 nan 0.000 0.441 156 F N -0.375 119.496 119.950 -0.132 0.000 2.615 156 F HA 0.045 4.570 4.527 -0.003 0.000 0.297 156 F C 2.208 177.938 175.800 -0.118 0.000 1.124 156 F CA 0.295 58.198 58.000 -0.162 0.000 1.451 156 F CB -0.721 38.204 39.000 -0.126 0.000 1.103 156 F HN 0.169 nan 8.300 nan 0.000 0.569 157 N N 0.728 119.482 118.700 0.090 0.000 2.058 157 N HA -0.151 4.587 4.740 -0.002 0.000 0.191 157 N C 2.183 177.720 175.510 0.044 0.000 1.037 157 N CA 1.493 54.587 53.050 0.073 0.000 0.848 157 N CB -0.749 37.800 38.487 0.103 0.000 1.021 157 N HN 0.258 nan 8.380 nan 0.000 0.422 158 A N 1.976 124.809 122.820 0.021 0.000 1.865 158 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 158 A C 2.140 179.708 177.584 -0.028 0.000 1.191 158 A CA 1.109 53.161 52.037 0.025 0.000 0.623 158 A CB -0.570 18.452 19.000 0.037 0.000 0.826 158 A HN 0.107 nan 8.150 nan 0.000 0.444 159 I N 1.049 121.508 120.570 -0.185 0.000 2.052 159 I HA -0.282 3.887 4.170 -0.002 0.000 0.235 159 I C 2.371 178.403 176.117 -0.142 0.000 1.046 159 I CA 2.036 63.125 61.300 -0.351 0.000 1.308 159 I CB -1.911 35.760 38.000 -0.548 0.000 1.031 159 I HN 0.714 nan 8.210 nan 0.000 0.395 160 E N -0.038 120.127 120.200 -0.058 0.000 2.533 160 E HA -0.133 4.216 4.350 -0.002 0.000 0.203 160 E C 1.194 177.808 176.600 0.023 0.000 1.101 160 E CA 0.987 57.382 56.400 -0.009 0.000 0.894 160 E CB -0.547 29.150 29.700 -0.005 0.000 0.843 160 E HN 0.419 nan 8.360 nan 0.000 0.552 161 T N 0.270 114.847 114.554 0.039 0.000 3.022 161 T HA 0.136 4.485 4.350 -0.002 0.000 0.250 161 T C 0.451 175.209 174.700 0.096 0.000 1.060 161 T CA -0.073 62.064 62.100 0.062 0.000 1.013 161 T CB 0.172 69.079 68.868 0.065 0.000 0.982 161 T HN 0.085 nan 8.240 nan 0.000 0.508 162 M N 1.003 120.689 119.600 0.143 0.000 2.267 162 M HA 0.355 4.834 4.480 -0.002 0.000 0.303 162 M C -1.768 174.637 176.300 0.174 0.000 1.164 162 M CA -3.245 52.180 55.300 0.209 0.000 1.060 162 M CB -0.231 32.599 32.600 0.383 0.000 1.455 162 M HN -0.279 nan 8.290 nan 0.000 0.483 163 P HA -0.130 nan 4.420 nan 0.000 0.214 163 P C 1.614 178.959 177.300 0.075 0.000 1.162 163 P CA 1.375 64.541 63.100 0.110 0.000 0.879 163 P CB -0.229 31.541 31.700 0.117 0.000 0.786 164 Y N 0.011 120.250 120.300 -0.102 0.000 2.181 164 Y HA -0.247 4.301 4.550 -0.003 0.000 0.284 164 Y C 2.224 177.926 175.900 -0.330 0.000 1.179 164 Y CA 1.054 58.940 58.100 -0.356 0.000 1.179 164 Y CB -0.599 37.330 38.460 -0.884 0.000 0.973 164 Y HN -0.231 nan 8.280 nan 0.000 0.519 165 V N -0.067 119.772 119.914 -0.125 0.000 2.453 165 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 165 V C 2.192 178.194 176.094 -0.153 0.000 1.048 165 V CA 2.303 64.501 62.300 -0.169 0.000 1.049 165 V CB -0.218 31.618 31.823 0.022 0.000 0.672 165 V HN 0.339 nan 8.190 nan 0.000 0.457 166 K N 0.434 120.792 120.400 -0.070 0.000 2.044 166 K HA -0.040 4.279 4.320 -0.002 0.000 0.204 166 K C 2.183 178.751 176.600 -0.053 0.000 1.049 166 K CA 1.521 57.783 56.287 -0.041 0.000 0.945 166 K CB -0.351 32.151 32.500 0.003 0.000 0.724 166 K HN 0.358 nan 8.250 nan 0.000 0.440 167 K N 0.165 120.527 120.400 -0.064 0.000 2.281 167 K HA -0.109 4.210 4.320 -0.002 0.000 0.203 167 K C 1.738 178.286 176.600 -0.086 0.000 1.046 167 K CA 1.235 57.499 56.287 -0.038 0.000 0.938 167 K CB 0.095 32.585 32.500 -0.018 0.000 0.737 167 K HN 0.070 nan 8.250 nan 0.000 0.458 168 K N -0.551 119.681 120.400 -0.281 0.000 2.128 168 K HA 0.055 4.373 4.320 -0.002 0.000 0.202 168 K C 2.093 178.658 176.600 -0.059 0.000 1.050 168 K CA 0.704 56.747 56.287 -0.407 0.000 0.966 168 K CB 0.122 32.052 32.500 -0.950 0.000 0.759 168 K HN 0.046 nan 8.250 nan 0.000 0.454 169 A N 2.009 124.786 122.820 -0.072 0.000 1.902 169 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 169 A C 1.534 179.163 177.584 0.075 0.000 1.181 169 A CA 1.928 53.974 52.037 0.016 0.000 0.623 169 A CB -0.422 18.570 19.000 -0.013 0.000 0.818 169 A HN 0.169 nan 8.150 nan 0.000 0.443 170 D N -1.601 118.841 120.400 0.069 0.000 2.144 170 D HA -0.161 4.478 4.640 -0.002 0.000 0.199 170 D C 1.527 177.903 176.300 0.127 0.000 0.984 170 D CA 1.112 55.154 54.000 0.070 0.000 0.834 170 D CB -0.450 40.383 40.800 0.054 0.000 0.955 170 D HN 0.751 nan 8.370 nan 0.000 0.465 171 W N 1.879 123.189 121.300 0.016 0.000 2.374 171 W HA -0.128 4.531 4.660 -0.003 0.000 0.288 171 W C 2.193 178.808 176.519 0.159 0.000 1.218 171 W CA 2.078 59.495 57.345 0.120 0.000 1.245 171 W CB -0.127 29.507 29.460 0.290 0.000 1.126 171 W HN -0.049 nan 8.180 nan 0.000 0.545 172 A N -0.495 122.527 122.820 0.337 0.000 2.066 172 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 172 A C 1.737 179.326 177.584 0.008 0.000 1.157 172 A CA 1.333 53.472 52.037 0.171 0.000 0.670 172 A CB -0.591 18.551 19.000 0.237 0.000 0.804 172 A HN 0.287 nan 8.150 nan 0.000 0.453 173 L N -0.799 120.404 121.223 -0.034 0.000 2.068 173 L HA 0.102 4.441 4.340 -0.002 0.000 0.204 173 L C 2.355 179.100 176.870 -0.209 0.000 1.076 173 L CA 1.789 56.577 54.840 -0.087 0.000 0.753 173 L CB -1.161 40.856 42.059 -0.070 0.000 0.910 173 L HN 0.417 nan 8.230 nan 0.000 0.439 174 R N -1.897 118.368 120.500 -0.392 0.000 2.293 174 R HA -0.185 4.154 4.340 -0.002 0.000 0.219 174 R C 1.321 177.063 176.300 -0.931 0.000 1.091 174 R CA 1.424 57.070 56.100 -0.756 0.000 1.004 174 R CB -0.028 29.638 30.300 -1.057 0.000 0.865 174 R HN 0.439 nan 8.270 nan 0.000 0.469 175 W N -2.922 118.217 121.300 -0.269 0.000 2.661 175 W HA 0.275 4.933 4.660 -0.003 0.000 0.288 175 W C 0.833 177.233 176.519 -0.199 0.000 1.014 175 W CA -0.710 56.452 57.345 -0.306 0.000 1.396 175 W CB 0.575 29.676 29.460 -0.599 0.000 0.963 175 W HN -0.047 nan 8.180 nan 0.000 0.584 176 I N -0.378 120.214 120.570 0.037 0.000 3.812 176 I HA 0.214 4.382 4.170 -0.002 0.000 0.292 176 I C 2.239 178.381 176.117 0.042 0.000 1.206 176 I CA 1.084 62.420 61.300 0.059 0.000 1.370 176 I CB -0.512 37.534 38.000 0.078 0.000 1.328 176 I HN -0.090 nan 8.210 nan 0.000 0.453 177 A N -0.701 122.126 122.820 0.011 0.000 1.997 177 A HA 0.028 4.346 4.320 -0.002 0.000 0.212 177 A C 1.046 178.623 177.584 -0.011 0.000 1.178 177 A CA 0.226 52.266 52.037 0.004 0.000 0.698 177 A CB -0.364 18.635 19.000 -0.002 0.000 0.842 177 A HN 0.319 nan 8.150 nan 0.000 0.458 178 D N -0.389 119.990 120.400 -0.035 0.000 2.474 178 D HA -0.027 4.612 4.640 -0.002 0.000 0.232 178 D C 1.164 177.457 176.300 -0.012 0.000 1.177 178 D CA 0.107 54.081 54.000 -0.043 0.000 0.876 178 D CB 0.511 41.261 40.800 -0.084 0.000 1.208 178 D HN 0.025 nan 8.370 nan 0.000 0.464 179 R N 2.488 122.980 120.500 -0.012 0.000 2.119 179 R HA -0.005 4.333 4.340 -0.002 0.000 0.222 179 R C 1.345 177.652 176.300 0.012 0.000 1.088 179 R CA 0.733 56.833 56.100 0.000 0.000 0.984 179 R CB -0.210 30.087 30.300 -0.005 0.000 0.884 179 R HN 0.510 nan 8.270 nan 0.000 0.447 180 K N 1.042 121.448 120.400 0.010 0.000 2.611 180 K HA 0.081 4.400 4.320 -0.002 0.000 0.193 180 K C -0.068 176.566 176.600 0.056 0.000 1.026 180 K CA 0.060 56.364 56.287 0.028 0.000 1.063 180 K CB 0.176 32.688 32.500 0.021 0.000 0.839 180 K HN -0.083 nan 8.250 nan 0.000 0.505 181 S N 2.372 118.106 115.700 0.057 0.000 2.423 181 S HA 0.008 4.477 4.470 -0.002 0.000 0.302 181 S C 0.482 175.138 174.600 0.093 0.000 1.143 181 S CA -0.407 57.846 58.200 0.088 0.000 1.080 181 S CB 0.404 63.649 63.200 0.076 0.000 1.081 181 S HN 0.340 nan 8.310 nan 0.000 0.522 182 T N 0.748 115.366 114.554 0.107 0.000 2.813 182 T HA 0.230 4.578 4.350 -0.002 0.000 0.297 182 T C 0.895 175.685 174.700 0.150 0.000 1.036 182 T CA -0.558 61.615 62.100 0.122 0.000 1.044 182 T CB 0.178 69.118 68.868 0.119 0.000 0.993 182 T HN 0.397 nan 8.240 nan 0.000 0.535 183 F N 1.271 121.236 119.950 0.026 0.000 2.293 183 F HA 0.191 4.717 4.527 -0.003 0.000 0.300 183 F C 2.243 178.111 175.800 0.114 0.000 1.086 183 F CA 1.495 59.500 58.000 0.010 0.000 1.375 183 F CB -0.824 38.141 39.000 -0.059 0.000 1.045 183 F HN 0.747 nan 8.300 nan 0.000 0.516 184 G N -0.287 108.593 108.800 0.134 0.000 2.421 184 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 184 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 184 G C 1.511 176.504 174.900 0.155 0.000 1.143 184 G CA 0.701 45.902 45.100 0.168 0.000 0.784 184 G HN 0.434 nan 8.290 nan 0.000 0.541 185 E N 0.334 120.589 120.200 0.091 0.000 2.047 185 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 185 E C 2.715 179.323 176.600 0.014 0.000 0.987 185 E CA 0.555 56.975 56.400 0.032 0.000 0.799 185 E CB -0.132 29.609 29.700 0.068 0.000 0.752 185 E HN 0.294 nan 8.360 nan 0.000 0.449 186 R N 0.518 121.045 120.500 0.044 0.000 2.120 186 R HA -0.103 4.235 4.340 -0.002 0.000 0.234 186 R C 2.378 178.793 176.300 0.192 0.000 1.123 186 R CA 0.916 57.084 56.100 0.113 0.000 0.975 186 R CB -0.231 30.162 30.300 0.154 0.000 0.866 186 R HN 0.064 nan 8.270 nan 0.000 0.446 187 V N 0.287 120.284 119.914 0.138 0.000 2.427 187 V HA -0.179 3.939 4.120 -0.002 0.000 0.248 187 V C 2.252 178.440 176.094 0.157 0.000 1.051 187 V CA 1.414 63.851 62.300 0.228 0.000 1.048 187 V CB -0.151 31.793 31.823 0.201 0.000 0.666 187 V HN 0.109 nan 8.190 nan 0.000 0.456 188 V N 0.398 120.339 119.914 0.045 0.000 2.307 188 V HA -0.200 3.918 4.120 -0.002 0.000 0.245 188 V C 2.728 178.804 176.094 -0.029 0.000 1.045 188 V CA 1.847 64.088 62.300 -0.099 0.000 1.024 188 V CB -1.191 30.513 31.823 -0.198 0.000 0.651 188 V HN 0.532 nan 8.190 nan 0.000 0.449 189 A N -0.048 122.762 122.820 -0.017 0.000 1.883 189 A HA -0.264 4.054 4.320 -0.002 0.000 0.217 189 A C 2.144 179.898 177.584 0.282 0.000 1.186 189 A CA 2.101 54.160 52.037 0.036 0.000 0.624 189 A CB -0.808 18.123 19.000 -0.115 0.000 0.822 189 A HN 0.464 nan 8.150 nan 0.000 0.444 190 F N 1.108 121.077 119.950 0.031 0.000 2.091 190 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 190 F C 2.559 178.407 175.800 0.080 0.000 1.103 190 F CA 1.078 59.081 58.000 0.006 0.000 1.228 190 F CB -0.872 37.975 39.000 -0.255 0.000 0.984 190 F HN 0.252 nan 8.300 nan 0.000 0.477 191 A N -0.398 122.444 122.820 0.036 0.000 2.067 191 A HA 0.105 4.424 4.320 -0.002 0.000 0.219 191 A C 2.354 179.936 177.584 -0.004 0.000 1.158 191 A CA 1.482 53.482 52.037 -0.061 0.000 0.661 191 A CB -1.265 17.699 19.000 -0.060 0.000 0.801 191 A HN 0.457 nan 8.150 nan 0.000 0.452 192 A N -0.692 122.166 122.820 0.063 0.000 1.903 192 A HA 0.145 4.463 4.320 -0.002 0.000 0.213 192 A C 2.145 179.726 177.584 -0.005 0.000 1.185 192 A CA 1.317 53.355 52.037 0.002 0.000 0.628 192 A CB -0.692 18.353 19.000 0.075 0.000 0.830 192 A HN 0.297 nan 8.150 nan 0.000 0.446 193 V N 0.588 120.650 119.914 0.246 0.000 2.295 193 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 193 V C 2.493 178.807 176.094 0.366 0.000 1.049 193 V CA 2.192 64.753 62.300 0.436 0.000 1.024 193 V CB -0.644 31.515 31.823 0.561 0.000 0.648 193 V HN 0.528 nan 8.190 nan 0.000 0.447 194 E N 0.191 120.519 120.200 0.213 0.000 2.158 194 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 194 E C 2.186 178.948 176.600 0.270 0.000 0.982 194 E CA 1.319 57.863 56.400 0.239 0.000 0.823 194 E CB -0.215 29.522 29.700 0.063 0.000 0.766 194 E HN 0.630 nan 8.360 nan 0.000 0.468 195 G N 0.067 108.965 108.800 0.164 0.000 2.762 195 G HA2 0.067 4.025 3.960 -0.002 0.000 0.209 195 G HA3 0.067 4.025 3.960 -0.002 0.000 0.209 195 G C 1.564 176.548 174.900 0.140 0.000 1.134 195 G CA 0.024 45.215 45.100 0.151 0.000 0.781 195 G HN 0.103 nan 8.290 nan 0.000 0.528 196 V N 0.089 120.035 119.914 0.053 0.000 3.048 196 V HA 0.369 4.488 4.120 -0.002 0.000 0.241 196 V C 0.226 176.328 176.094 0.013 0.000 1.129 196 V CA 0.030 62.299 62.300 -0.052 0.000 1.128 196 V CB -0.155 31.482 31.823 -0.310 0.000 0.849 196 V HN 0.086 nan 8.190 nan 0.000 0.475 197 F N 0.131 120.113 119.950 0.053 0.000 2.410 197 F HA 0.552 5.077 4.527 -0.002 0.000 0.348 197 F C 0.675 176.576 175.800 0.167 0.000 1.106 197 F CA -1.387 56.578 58.000 -0.059 0.000 1.163 197 F CB 0.286 39.162 39.000 -0.206 0.000 1.129 197 F HN 0.014 nan 8.300 nan 0.000 0.516 198 F N -0.431 119.712 119.950 0.320 0.000 2.544 198 F HA -0.400 4.126 4.527 -0.001 0.000 0.389 198 F C 1.998 177.866 175.800 0.114 0.000 0.588 198 F CA 0.646 58.692 58.000 0.077 0.000 1.461 198 F CB -1.163 37.852 39.000 0.024 0.000 1.995 198 F HN 0.425 nan 8.300 nan 0.000 0.282 199 S N 0.099 116.114 115.700 0.526 0.000 2.400 199 S HA -0.120 4.349 4.470 -0.002 0.000 0.232 199 S C 2.179 177.161 174.600 0.637 0.000 1.025 199 S CA 1.278 59.886 58.200 0.680 0.000 0.993 199 S CB -0.939 62.572 63.200 0.519 0.000 0.808 199 S HN 0.597 nan 8.310 nan 0.000 0.478 200 G N 1.182 110.247 108.800 0.441 0.000 2.403 200 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.216 200 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.216 200 G C 1.554 176.607 174.900 0.256 0.000 1.154 200 G CA 0.799 46.103 45.100 0.340 0.000 0.784 200 G HN 0.579 nan 8.290 nan 0.000 0.538 201 S N 0.724 116.548 115.700 0.207 0.000 2.402 201 S HA -0.012 4.457 4.470 -0.002 0.000 0.229 201 S C 1.949 176.728 174.600 0.297 0.000 1.021 201 S CA 0.743 59.052 58.200 0.181 0.000 0.974 201 S CB -0.319 62.885 63.200 0.007 0.000 0.800 201 S HN 0.301 nan 8.310 nan 0.000 0.484 202 F N 2.101 122.344 119.950 0.488 0.000 2.146 202 F HA 0.011 4.536 4.527 -0.003 0.000 0.298 202 F C 2.600 178.661 175.800 0.436 0.000 1.096 202 F CA 0.404 58.648 58.000 0.407 0.000 1.275 202 F CB -1.230 38.051 39.000 0.469 0.000 1.008 202 F HN 0.168 nan 8.300 nan 0.000 0.480 203 A N 0.182 123.337 122.820 0.558 0.000 1.883 203 A HA -0.113 4.205 4.320 -0.002 0.000 0.217 203 A C 2.467 180.218 177.584 0.279 0.000 1.186 203 A CA 2.068 54.273 52.037 0.279 0.000 0.624 203 A CB -1.371 17.414 19.000 -0.357 0.000 0.822 203 A HN 0.311 nan 8.150 nan 0.000 0.444 204 A N -0.137 122.821 122.820 0.231 0.000 1.908 204 A HA -0.105 4.213 4.320 -0.002 0.000 0.218 204 A C 2.117 179.895 177.584 0.324 0.000 1.181 204 A CA 1.593 53.778 52.037 0.246 0.000 0.627 204 A CB -0.609 18.590 19.000 0.331 0.000 0.818 204 A HN 0.510 nan 8.150 nan 0.000 0.445 205 I N -1.946 118.808 120.570 0.305 0.000 2.394 205 I HA -0.204 3.964 4.170 -0.002 0.000 0.251 205 I C 2.121 178.285 176.117 0.080 0.000 1.136 205 I CA 1.053 62.467 61.300 0.189 0.000 1.425 205 I CB -0.323 37.767 38.000 0.151 0.000 1.079 205 I HN 0.272 nan 8.210 nan 0.000 0.425 206 F N 0.284 120.340 119.950 0.176 0.000 2.146 206 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 206 F C 2.335 178.049 175.800 -0.144 0.000 1.096 206 F CA 1.353 59.406 58.000 0.089 0.000 1.275 206 F CB -0.707 38.455 39.000 0.270 0.000 1.008 206 F HN 0.259 nan 8.300 nan 0.000 0.480 207 W N 1.070 122.330 121.300 -0.066 0.000 2.325 207 W HA -0.230 4.428 4.660 -0.002 0.000 0.299 207 W C 1.483 177.837 176.519 -0.274 0.000 1.215 207 W CA 1.522 58.638 57.345 -0.381 0.000 1.244 207 W CB -0.556 28.770 29.460 -0.224 0.000 1.140 207 W HN 0.069 nan 8.180 nan 0.000 0.523 208 L N 0.868 121.951 121.223 -0.233 0.000 2.217 208 L HA -0.175 4.164 4.340 -0.002 0.000 0.211 208 L C 2.648 179.336 176.870 -0.303 0.000 1.107 208 L CA 1.373 56.037 54.840 -0.294 0.000 0.783 208 L CB -0.892 41.137 42.059 -0.050 0.000 0.919 208 L HN -0.107 nan 8.230 nan 0.000 0.442 209 K N 1.015 121.275 120.400 -0.233 0.000 2.148 209 K HA -0.219 4.100 4.320 -0.002 0.000 0.204 209 K C 2.182 178.621 176.600 -0.268 0.000 1.050 209 K CA 1.254 57.433 56.287 -0.179 0.000 0.942 209 K CB 0.076 32.547 32.500 -0.049 0.000 0.724 209 K HN 0.107 nan 8.250 nan 0.000 0.446 210 K N 0.516 120.641 120.400 -0.457 0.000 2.283 210 K HA -0.082 4.237 4.320 -0.002 0.000 0.202 210 K C 1.475 177.794 176.600 -0.469 0.000 1.048 210 K CA 0.987 56.969 56.287 -0.507 0.000 0.948 210 K CB 0.182 32.216 32.500 -0.777 0.000 0.742 210 K HN 0.100 nan 8.250 nan 0.000 0.458 211 R N -0.532 119.655 120.500 -0.522 0.000 2.317 211 R HA 0.093 4.431 4.340 -0.002 0.000 0.208 211 R C 0.298 176.461 176.300 -0.229 0.000 0.914 211 R CA 0.449 56.315 56.100 -0.392 0.000 1.060 211 R CB 0.579 30.613 30.300 -0.443 0.000 1.015 211 R HN 0.285 nan 8.270 nan 0.000 0.498 212 G N 2.136 110.810 108.800 -0.210 0.000 2.370 212 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.293 212 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.293 212 G C -0.368 174.474 174.900 -0.097 0.000 0.992 212 G CA 0.105 45.126 45.100 -0.133 0.000 1.247 212 G HN 0.175 nan 8.290 nan 0.000 0.505 213 L N 1.159 122.309 121.223 -0.121 0.000 2.386 213 L HA 0.664 5.003 4.340 -0.002 0.000 0.271 213 L C 0.942 177.730 176.870 -0.136 0.000 0.993 213 L CA -1.277 53.515 54.840 -0.079 0.000 0.819 213 L CB 1.789 43.829 42.059 -0.031 0.000 1.294 213 L HN 0.410 nan 8.230 nan 0.000 0.414 214 M N 0.945 120.400 119.600 -0.241 0.000 2.691 214 M HA -0.144 4.334 4.480 -0.002 0.000 0.185 214 M C -2.046 174.178 176.300 -0.126 0.000 0.998 214 M CA -0.140 55.080 55.300 -0.135 0.000 0.632 214 M CB -1.752 30.851 32.600 0.004 0.000 1.219 214 M HN 0.389 nan 8.290 nan 0.000 0.829 215 P HA -0.193 nan 4.420 nan 0.000 0.218 215 P C 1.532 178.832 177.300 0.001 0.000 1.152 215 P CA 2.412 65.436 63.100 -0.128 0.000 0.857 215 P CB 0.107 31.715 31.700 -0.154 0.000 0.787 216 G N -0.950 107.878 108.800 0.047 0.000 2.396 216 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.214 216 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.214 216 G C 1.392 176.367 174.900 0.125 0.000 1.166 216 G CA 0.247 45.410 45.100 0.105 0.000 0.793 216 G HN 0.213 nan 8.290 nan 0.000 0.533 217 L N 1.921 123.240 121.223 0.159 0.000 2.017 217 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 217 L C 3.091 179.982 176.870 0.035 0.000 1.073 217 L CA 2.883 57.812 54.840 0.149 0.000 0.745 217 L CB -1.018 41.172 42.059 0.219 0.000 0.894 217 L HN 0.350 nan 8.230 nan 0.000 0.432 218 T N -3.218 111.341 114.554 0.008 0.000 2.821 218 T HA -0.220 4.128 4.350 -0.002 0.000 0.267 218 T C 1.836 176.492 174.700 -0.072 0.000 1.046 218 T CA 1.356 63.415 62.100 -0.069 0.000 1.139 218 T CB -1.063 67.772 68.868 -0.056 0.000 0.871 218 T HN 0.297 nan 8.240 nan 0.000 0.454 219 F N 3.447 123.311 119.950 -0.143 0.000 2.113 219 F HA -0.057 4.468 4.527 -0.003 0.000 0.297 219 F C 2.701 178.353 175.800 -0.247 0.000 1.103 219 F CA 1.434 59.330 58.000 -0.174 0.000 1.248 219 F CB -0.728 38.182 39.000 -0.149 0.000 0.999 219 F HN 0.311 nan 8.300 nan 0.000 0.475 220 S N -0.242 115.282 115.700 -0.292 0.000 2.399 220 S HA -0.252 4.216 4.470 -0.002 0.000 0.231 220 S C 1.905 176.236 174.600 -0.448 0.000 1.022 220 S CA 1.369 59.302 58.200 -0.446 0.000 0.983 220 S CB -1.150 61.938 63.200 -0.188 0.000 0.803 220 S HN 0.571 nan 8.310 nan 0.000 0.480 221 N N 2.766 121.275 118.700 -0.319 0.000 2.120 221 N HA -0.190 4.548 4.740 -0.002 0.000 0.188 221 N C 1.844 177.101 175.510 -0.422 0.000 1.024 221 N CA 1.837 54.708 53.050 -0.297 0.000 0.852 221 N CB -0.356 37.972 38.487 -0.264 0.000 1.003 221 N HN 0.823 nan 8.380 nan 0.000 0.424 222 E N -0.560 119.367 120.200 -0.455 0.000 2.152 222 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 222 E C 1.691 178.054 176.600 -0.396 0.000 0.983 222 E CA 0.544 56.769 56.400 -0.291 0.000 0.818 222 E CB -0.313 29.330 29.700 -0.094 0.000 0.758 222 E HN 0.215 nan 8.360 nan 0.000 0.467 223 L N 1.486 122.306 121.223 -0.672 0.000 2.046 223 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 223 L C 2.364 178.939 176.870 -0.492 0.000 1.077 223 L CA 1.472 55.811 54.840 -0.834 0.000 0.747 223 L CB -0.431 40.690 42.059 -1.564 0.000 0.896 223 L HN 0.218 nan 8.230 nan 0.000 0.432 224 I N -1.378 118.930 120.570 -0.437 0.000 2.353 224 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 224 I C 2.431 178.284 176.117 -0.441 0.000 1.119 224 I CA 1.153 62.208 61.300 -0.409 0.000 1.417 224 I CB -0.401 37.296 38.000 -0.505 0.000 1.078 224 I HN 0.305 nan 8.210 nan 0.000 0.421 225 S N 1.040 116.390 115.700 -0.583 0.000 2.402 225 S HA -0.194 4.275 4.470 -0.002 0.000 0.229 225 S C 2.144 176.550 174.600 -0.324 0.000 1.021 225 S CA 0.655 58.392 58.200 -0.771 0.000 0.974 225 S CB -0.487 62.329 63.200 -0.641 0.000 0.800 225 S HN 0.393 nan 8.310 nan 0.000 0.484 226 R N 1.572 121.942 120.500 -0.216 0.000 2.073 226 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 226 R C 1.352 177.583 176.300 -0.115 0.000 1.134 226 R CA 2.040 58.064 56.100 -0.126 0.000 0.952 226 R CB -0.644 29.578 30.300 -0.130 0.000 0.850 226 R HN 0.364 nan 8.270 nan 0.000 0.433 227 D N 0.560 120.901 120.400 -0.099 0.000 2.123 227 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 227 D C 1.898 178.009 176.300 -0.315 0.000 0.992 227 D CA 1.058 54.980 54.000 -0.130 0.000 0.833 227 D CB -0.202 40.733 40.800 0.224 0.000 0.954 227 D HN 0.293 nan 8.370 nan 0.000 0.455 228 E N 0.407 120.568 120.200 -0.064 0.000 2.077 228 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 228 E C 2.267 178.902 176.600 0.059 0.000 0.989 228 E CA 1.024 57.488 56.400 0.106 0.000 0.800 228 E CB -0.615 29.175 29.700 0.150 0.000 0.746 228 E HN 0.348 nan 8.360 nan 0.000 0.452 229 G N 1.707 110.502 108.800 -0.009 0.000 2.459 229 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 229 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 229 G C 1.666 176.588 174.900 0.037 0.000 1.183 229 G CA 0.892 46.008 45.100 0.027 0.000 0.776 229 G HN 0.254 nan 8.290 nan 0.000 0.552 230 L N 0.238 121.454 121.223 -0.013 0.000 2.081 230 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 230 L C 2.620 179.616 176.870 0.210 0.000 1.080 230 L CA 2.245 57.121 54.840 0.060 0.000 0.754 230 L CB -0.640 41.426 42.059 0.011 0.000 0.893 230 L HN 0.476 nan 8.230 nan 0.000 0.433 231 H N -2.941 116.273 119.070 0.240 0.000 2.428 231 H HA -0.143 4.411 4.556 -0.003 0.000 0.296 231 H C 2.417 177.776 175.328 0.052 0.000 1.062 231 H CA 0.953 57.135 56.048 0.223 0.000 1.350 231 H CB -0.236 29.620 29.762 0.157 0.000 1.403 231 H HN 0.543 nan 8.280 nan 0.000 0.533 232 C N 1.158 120.544 119.300 0.143 0.000 2.429 232 C HA -0.139 4.320 4.460 -0.002 0.000 0.277 232 C C 2.211 177.223 174.990 0.036 0.000 1.262 232 C CA 1.269 60.312 59.018 0.041 0.000 1.733 232 C CB -0.621 27.152 27.740 0.054 0.000 2.010 232 C HN 0.558 nan 8.230 nan 0.000 0.483 233 D N -0.340 120.101 120.400 0.068 0.000 2.144 233 D HA -0.124 4.514 4.640 -0.002 0.000 0.199 233 D C 1.799 178.115 176.300 0.027 0.000 0.984 233 D CA 1.229 55.258 54.000 0.048 0.000 0.834 233 D CB -0.627 40.211 40.800 0.064 0.000 0.955 233 D HN 0.593 nan 8.370 nan 0.000 0.465 234 F N 1.844 121.717 119.950 -0.129 0.000 2.113 234 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 234 F C 2.307 178.037 175.800 -0.118 0.000 1.103 234 F CA 1.376 59.198 58.000 -0.298 0.000 1.248 234 F CB -0.302 38.234 39.000 -0.773 0.000 0.999 234 F HN -0.070 nan 8.300 nan 0.000 0.475 235 A N -0.561 122.270 122.820 0.019 0.000 1.908 235 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 235 A C 2.396 180.003 177.584 0.040 0.000 1.181 235 A CA 1.908 53.984 52.037 0.064 0.000 0.627 235 A CB -1.685 17.293 19.000 -0.037 0.000 0.818 235 A HN 0.574 nan 8.150 nan 0.000 0.445 236 C N -1.565 117.735 119.300 -0.000 0.000 2.413 236 C HA -0.105 4.354 4.460 -0.002 0.000 0.278 236 C C 2.520 177.553 174.990 0.072 0.000 1.224 236 C CA 1.220 60.264 59.018 0.043 0.000 1.732 236 C CB -1.459 26.286 27.740 0.009 0.000 2.050 236 C HN 0.696 nan 8.230 nan 0.000 0.463 237 L N 0.358 121.554 121.223 -0.045 0.000 2.081 237 L HA -0.194 4.144 4.340 -0.002 0.000 0.212 237 L C 2.350 179.220 176.870 -0.001 0.000 1.080 237 L CA 2.028 56.846 54.840 -0.037 0.000 0.754 237 L CB -0.523 41.432 42.059 -0.172 0.000 0.893 237 L HN 0.251 nan 8.230 nan 0.000 0.433 238 M N -1.907 117.606 119.600 -0.144 0.000 2.132 238 M HA -0.192 4.286 4.480 -0.002 0.000 0.263 238 M C 2.319 178.743 176.300 0.207 0.000 1.065 238 M CA 1.521 56.817 55.300 -0.007 0.000 1.122 238 M CB -1.345 31.311 32.600 0.093 0.000 1.365 238 M HN 0.343 nan 8.290 nan 0.000 0.411 239 F N 1.421 121.412 119.950 0.070 0.000 2.126 239 F HA -0.268 4.257 4.527 -0.002 0.000 0.299 239 F C 2.588 178.429 175.800 0.067 0.000 1.096 239 F CA 2.040 60.088 58.000 0.079 0.000 1.255 239 F CB -0.502 38.525 39.000 0.046 0.000 0.997 239 F HN 0.267 nan 8.300 nan 0.000 0.479 240 Q N -1.174 118.701 119.800 0.124 0.000 2.234 240 Q HA -0.239 4.099 4.340 -0.002 0.000 0.206 240 Q C 1.021 176.954 176.000 -0.111 0.000 0.980 240 Q CA 1.591 57.380 55.803 -0.023 0.000 0.869 240 Q CB -0.346 28.404 28.738 0.020 0.000 0.912 240 Q HN 0.573 nan 8.270 nan 0.000 0.436 241 Y N -0.345 119.899 120.300 -0.094 0.000 2.537 241 Y HA 0.190 4.738 4.550 -0.002 0.000 0.303 241 Y C -0.513 175.335 175.900 -0.086 0.000 1.176 241 Y CA -0.362 57.691 58.100 -0.080 0.000 1.273 241 Y CB 0.437 38.843 38.460 -0.091 0.000 1.110 241 Y HN 0.089 nan 8.280 nan 0.000 0.518 242 L N -0.881 120.312 121.223 -0.050 0.000 2.312 242 L HA 0.209 4.547 4.340 -0.002 0.000 0.281 242 L C 0.962 177.765 176.870 -0.112 0.000 1.070 242 L CA 0.131 54.921 54.840 -0.084 0.000 0.805 242 L CB 1.444 43.375 42.059 -0.214 0.000 1.174 242 L HN -0.019 nan 8.230 nan 0.000 0.434 243 V N 1.870 121.752 119.914 -0.053 0.000 2.500 243 V HA 0.053 4.172 4.120 -0.002 0.000 0.243 243 V C 0.666 176.731 176.094 -0.048 0.000 1.039 243 V CA 0.837 63.108 62.300 -0.049 0.000 1.053 243 V CB -0.237 31.571 31.823 -0.025 0.000 0.695 243 V HN 0.732 nan 8.190 nan 0.000 0.463 244 N N 1.754 120.439 118.700 -0.025 0.000 3.105 244 N HA 0.250 4.988 4.740 -0.002 0.000 0.256 244 N C -0.458 175.055 175.510 0.004 0.000 1.174 244 N CA -0.058 52.993 53.050 0.002 0.000 1.030 244 N CB 0.635 39.142 38.487 0.033 0.000 1.305 244 N HN 0.412 nan 8.380 nan 0.000 0.509 245 K N 1.929 122.298 120.400 -0.052 0.000 2.249 245 K HA 0.277 4.596 4.320 -0.002 0.000 0.280 245 K C -1.735 174.956 176.600 0.151 0.000 1.033 245 K CA -1.093 55.170 56.287 -0.039 0.000 0.946 245 K CB 0.731 33.112 32.500 -0.197 0.000 1.005 245 K HN 0.274 nan 8.250 nan 0.000 0.469 246 P HA 0.012 nan 4.420 nan 0.000 0.273 246 P C -0.858 176.555 177.300 0.188 0.000 1.250 246 P CA -0.559 62.650 63.100 0.182 0.000 0.793 246 P CB 0.644 32.433 31.700 0.149 0.000 1.011 247 S N -0.829 114.921 115.700 0.084 0.000 2.560 247 S HA -0.017 4.452 4.470 -0.002 0.000 0.284 247 S C 1.272 175.803 174.600 -0.115 0.000 1.327 247 S CA -0.354 57.868 58.200 0.036 0.000 1.055 247 S CB 0.582 63.786 63.200 0.006 0.000 0.868 247 S HN 0.662 nan 8.310 nan 0.000 0.506 248 E N 1.723 121.816 120.200 -0.178 0.000 2.171 248 E HA -0.251 4.098 4.350 -0.002 0.000 0.197 248 E C 1.536 177.857 176.600 -0.465 0.000 0.997 248 E CA 1.621 57.620 56.400 -0.667 0.000 0.810 248 E CB -0.084 29.388 29.700 -0.380 0.000 0.738 248 E HN 0.858 nan 8.360 nan 0.000 0.467 249 E N -0.200 119.859 120.200 -0.234 0.000 2.072 249 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 249 E C 2.198 178.691 176.600 -0.178 0.000 0.985 249 E CA 0.867 57.164 56.400 -0.173 0.000 0.801 249 E CB -0.076 29.572 29.700 -0.088 0.000 0.750 249 E HN 0.032 nan 8.360 nan 0.000 0.452 250 R N 1.323 121.726 120.500 -0.162 0.000 2.092 250 R HA -0.100 4.238 4.340 -0.002 0.000 0.231 250 R C 1.969 178.090 176.300 -0.298 0.000 1.119 250 R CA 1.050 57.053 56.100 -0.162 0.000 0.970 250 R CB -0.773 29.476 30.300 -0.086 0.000 0.864 250 R HN 0.021 nan 8.270 nan 0.000 0.440 251 V N 0.622 120.322 119.914 -0.356 0.000 2.223 251 V HA -0.197 3.921 4.120 -0.002 0.000 0.244 251 V C 2.411 178.274 176.094 -0.385 0.000 1.045 251 V CA 2.211 64.252 62.300 -0.431 0.000 1.000 251 V CB -0.606 30.798 31.823 -0.698 0.000 0.635 251 V HN 0.279 nan 8.190 nan 0.000 0.445 252 R N 0.116 120.386 120.500 -0.383 0.000 2.153 252 R HA -0.241 4.097 4.340 -0.002 0.000 0.252 252 R C 2.217 178.400 176.300 -0.195 0.000 1.158 252 R CA 2.149 58.081 56.100 -0.281 0.000 0.975 252 R CB -0.395 29.746 30.300 -0.266 0.000 0.871 252 R HN 0.675 nan 8.270 nan 0.000 0.450 253 E N -0.421 119.663 120.200 -0.194 0.000 2.051 253 E HA -0.203 4.145 4.350 -0.002 0.000 0.192 253 E C 2.014 178.533 176.600 -0.134 0.000 0.991 253 E CA 1.652 57.987 56.400 -0.107 0.000 0.799 253 E CB -0.174 29.475 29.700 -0.086 0.000 0.748 253 E HN 0.424 nan 8.360 nan 0.000 0.449 254 I N 1.006 121.302 120.570 -0.455 0.000 2.315 254 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 254 I C 2.204 178.304 176.117 -0.028 0.000 1.117 254 I CA 0.542 61.529 61.300 -0.523 0.000 1.404 254 I CB -0.210 37.237 38.000 -0.921 0.000 1.071 254 I HN 0.128 nan 8.210 nan 0.000 0.419 255 I N 0.782 121.289 120.570 -0.104 0.000 2.141 255 I HA -0.167 4.001 4.170 -0.002 0.000 0.236 255 I C 2.846 178.970 176.117 0.012 0.000 1.071 255 I CA 1.617 62.882 61.300 -0.057 0.000 1.345 255 I CB -1.332 36.610 38.000 -0.097 0.000 1.066 255 I HN 0.170 nan 8.210 nan 0.000 0.406 256 V N -0.413 119.538 119.914 0.062 0.000 2.407 256 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 256 V C 2.334 178.519 176.094 0.152 0.000 1.055 256 V CA 2.191 64.606 62.300 0.191 0.000 1.049 256 V CB -0.961 30.976 31.823 0.190 0.000 0.662 256 V HN 0.352 nan 8.190 nan 0.000 0.455 257 D N 1.700 122.205 120.400 0.174 0.000 2.106 257 D HA -0.238 4.401 4.640 -0.002 0.000 0.191 257 D C 2.074 178.464 176.300 0.150 0.000 0.997 257 D CA 2.501 56.658 54.000 0.263 0.000 0.834 257 D CB -0.200 40.902 40.800 0.504 0.000 0.956 257 D HN 0.575 nan 8.370 nan 0.000 0.448 258 A N 0.122 122.935 122.820 -0.011 0.000 2.067 258 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 258 A C 2.640 180.063 177.584 -0.269 0.000 1.158 258 A CA 1.174 52.920 52.037 -0.486 0.000 0.661 258 A CB -0.438 17.779 19.000 -1.304 0.000 0.801 258 A HN 0.249 nan 8.150 nan 0.000 0.452 259 V N 0.397 120.239 119.914 -0.120 0.000 2.358 259 V HA -0.225 3.893 4.120 -0.002 0.000 0.246 259 V C 2.484 178.575 176.094 -0.005 0.000 1.047 259 V CA 1.983 64.245 62.300 -0.062 0.000 1.035 259 V CB -0.548 31.258 31.823 -0.028 0.000 0.658 259 V HN 0.432 nan 8.190 nan 0.000 0.452 260 K N 0.270 120.694 120.400 0.040 0.000 2.001 260 K HA -0.163 4.156 4.320 -0.002 0.000 0.214 260 K C 2.038 178.685 176.600 0.077 0.000 1.050 260 K CA 1.888 58.213 56.287 0.062 0.000 0.934 260 K CB -0.799 31.759 32.500 0.097 0.000 0.718 260 K HN 0.416 nan 8.250 nan 0.000 0.443 261 I N 0.953 121.586 120.570 0.105 0.000 2.118 261 I HA -0.306 3.862 4.170 -0.002 0.000 0.241 261 I C 2.599 178.843 176.117 0.211 0.000 1.070 261 I CA 1.587 62.975 61.300 0.148 0.000 1.327 261 I CB -0.387 37.696 38.000 0.138 0.000 1.034 261 I HN 0.208 nan 8.210 nan 0.000 0.405 262 E N 0.984 121.327 120.200 0.238 0.000 2.118 262 E HA -0.250 4.098 4.350 -0.002 0.000 0.195 262 E C 2.175 178.842 176.600 0.112 0.000 0.992 262 E CA 1.548 58.083 56.400 0.225 0.000 0.804 262 E CB -0.081 29.737 29.700 0.197 0.000 0.741 262 E HN 0.447 nan 8.360 nan 0.000 0.458 263 Q N -0.194 119.646 119.800 0.066 0.000 2.046 263 Q HA -0.208 4.131 4.340 -0.002 0.000 0.200 263 Q C 2.221 178.226 176.000 0.008 0.000 0.975 263 Q CA 1.771 57.585 55.803 0.019 0.000 0.836 263 Q CB -0.261 28.470 28.738 -0.013 0.000 0.896 263 Q HN 0.625 nan 8.270 nan 0.000 0.428 264 E N 0.068 120.290 120.200 0.036 0.000 2.208 264 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 264 E C 1.767 178.372 176.600 0.008 0.000 0.988 264 E CA 0.557 56.972 56.400 0.024 0.000 0.828 264 E CB -0.414 29.316 29.700 0.050 0.000 0.763 264 E HN 0.244 nan 8.360 nan 0.000 0.478 265 F N 1.767 121.608 119.950 -0.181 0.000 2.134 265 F HA 0.014 4.539 4.527 -0.003 0.000 0.299 265 F C 1.659 177.257 175.800 -0.337 0.000 1.097 265 F CA 1.283 59.051 58.000 -0.386 0.000 1.264 265 F CB 0.005 38.474 39.000 -0.886 0.000 1.001 265 F HN -0.005 nan 8.300 nan 0.000 0.479 266 L N -0.355 120.610 121.223 -0.430 0.000 2.567 266 L HA 0.032 4.371 4.340 -0.002 0.000 0.225 266 L C 2.058 178.806 176.870 -0.203 0.000 1.119 266 L CA 0.994 55.589 54.840 -0.409 0.000 0.871 266 L CB -0.541 41.390 42.059 -0.214 0.000 1.036 266 L HN 0.293 nan 8.230 nan 0.000 0.459 267 T N -4.680 109.787 114.554 -0.145 0.000 3.042 267 T HA 0.096 4.445 4.350 -0.002 0.000 0.245 267 T C 1.454 176.103 174.700 -0.085 0.000 1.029 267 T CA 0.206 62.250 62.100 -0.092 0.000 1.120 267 T CB 0.290 69.123 68.868 -0.058 0.000 0.917 267 T HN 0.237 nan 8.240 nan 0.000 0.467 268 E N 0.680 120.829 120.200 -0.085 0.000 2.354 268 E HA 0.462 4.811 4.350 -0.002 0.000 0.203 268 E C 2.345 178.915 176.600 -0.050 0.000 0.841 268 E CA 0.471 56.841 56.400 -0.050 0.000 1.046 268 E CB 0.162 29.851 29.700 -0.018 0.000 1.040 268 E HN 0.461 nan 8.360 nan 0.000 0.504 269 A N 1.280 124.054 122.820 -0.076 0.000 1.844 269 A HA 0.134 4.452 4.320 -0.002 0.000 0.212 269 A C 1.348 178.871 177.584 -0.101 0.000 1.221 269 A CA 0.531 52.544 52.037 -0.039 0.000 0.607 269 A CB -0.119 18.906 19.000 0.042 0.000 0.878 269 A HN 0.152 nan 8.150 nan 0.000 0.451 270 L N 1.175 122.193 121.223 -0.341 0.000 2.719 270 L HA 0.284 4.622 4.340 -0.002 0.000 0.236 270 L C -2.652 174.128 176.870 -0.151 0.000 1.221 270 L CA -2.288 52.375 54.840 -0.295 0.000 1.048 270 L CB 1.106 42.742 42.059 -0.704 0.000 1.364 270 L HN 0.088 nan 8.230 nan 0.000 0.447 271 P HA -0.149 nan 4.420 nan 0.000 0.257 271 P C 1.192 178.476 177.300 -0.028 0.000 1.162 271 P CA 0.363 63.426 63.100 -0.062 0.000 0.762 271 P CB 0.554 32.218 31.700 -0.060 0.000 0.753 272 V N 2.140 121.998 119.914 -0.094 0.000 3.078 272 V HA -0.077 4.042 4.120 -0.002 0.000 0.265 272 V C 2.136 178.011 176.094 -0.366 0.000 1.122 272 V CA 1.841 63.978 62.300 -0.271 0.000 1.141 272 V CB -1.659 30.037 31.823 -0.211 0.000 0.735 272 V HN 0.575 nan 8.190 nan 0.000 0.498 273 G N 0.894 109.560 108.800 -0.223 0.000 2.450 273 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.220 273 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.220 273 G C 1.472 176.253 174.900 -0.199 0.000 1.130 273 G CA 1.141 46.124 45.100 -0.196 0.000 0.760 273 G HN 0.554 nan 8.290 nan 0.000 0.557 274 L N 0.449 121.557 121.223 -0.192 0.000 2.270 274 L HA -0.081 4.257 4.340 -0.002 0.000 0.217 274 L C 2.249 178.995 176.870 -0.208 0.000 1.107 274 L CA 1.010 55.763 54.840 -0.144 0.000 0.772 274 L CB -0.280 41.783 42.059 0.005 0.000 0.902 274 L HN 0.532 nan 8.230 nan 0.000 0.439 275 I N -4.477 115.874 120.570 -0.366 0.000 3.936 275 I HA 0.466 4.635 4.170 -0.002 0.000 0.330 275 I C 0.987 177.071 176.117 -0.055 0.000 1.509 275 I CA 0.133 61.291 61.300 -0.236 0.000 1.126 275 I CB 0.352 38.133 38.000 -0.365 0.000 1.115 275 I HN 0.057 nan 8.210 nan 0.000 0.424 276 G N 1.741 110.471 108.800 -0.116 0.000 2.160 276 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.244 276 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.244 276 G C -0.089 174.665 174.900 -0.243 0.000 1.022 276 G CA 0.314 45.383 45.100 -0.052 0.000 0.741 276 G HN 0.453 nan 8.290 nan 0.000 0.508 277 M N -0.221 119.094 119.600 -0.474 0.000 2.573 277 M HA 0.350 4.828 4.480 -0.002 0.000 0.309 277 M C 0.317 176.396 176.300 -0.368 0.000 1.202 277 M CA -0.849 54.020 55.300 -0.717 0.000 0.975 277 M CB 1.122 33.237 32.600 -0.807 0.000 1.600 277 M HN 0.099 nan 8.290 nan 0.000 0.479 278 N N 0.536 119.069 118.700 -0.279 0.000 2.469 278 N HA 0.125 4.863 4.740 -0.002 0.000 0.239 278 N C 0.404 175.850 175.510 -0.107 0.000 1.053 278 N CA -0.083 52.876 53.050 -0.152 0.000 0.937 278 N CB 0.847 39.268 38.487 -0.110 0.000 1.163 278 N HN 0.715 nan 8.380 nan 0.000 0.509 279 C N 3.029 122.265 119.300 -0.106 0.000 2.392 279 C HA -0.175 4.284 4.460 -0.002 0.000 0.276 279 C C 2.610 177.563 174.990 -0.062 0.000 1.212 279 C CA 0.568 59.537 59.018 -0.082 0.000 1.791 279 C CB -0.946 26.747 27.740 -0.078 0.000 2.063 279 C HN 0.783 nan 8.230 nan 0.000 0.481 280 I N -0.305 120.224 120.570 -0.068 0.000 2.286 280 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 280 I C 2.216 178.282 176.117 -0.085 0.000 1.104 280 I CA 1.276 62.536 61.300 -0.068 0.000 1.397 280 I CB -0.114 37.847 38.000 -0.064 0.000 1.072 280 I HN 0.319 nan 8.210 nan 0.000 0.417 281 L N -0.366 120.794 121.223 -0.106 0.000 2.083 281 L HA -0.251 4.087 4.340 -0.002 0.000 0.209 281 L C 2.572 179.340 176.870 -0.170 0.000 1.083 281 L CA 1.110 55.831 54.840 -0.197 0.000 0.752 281 L CB -0.541 41.371 42.059 -0.244 0.000 0.899 281 L HN 0.370 nan 8.230 nan 0.000 0.433 282 M N 0.330 119.941 119.600 0.018 0.000 2.086 282 M HA -0.198 4.281 4.480 -0.002 0.000 0.261 282 M C 2.137 178.494 176.300 0.094 0.000 1.067 282 M CA 1.824 57.223 55.300 0.166 0.000 1.116 282 M CB -0.341 32.335 32.600 0.126 0.000 1.348 282 M HN -0.058 nan 8.290 nan 0.000 0.407 283 K N -0.584 119.816 120.400 0.000 0.000 2.160 283 K HA -0.255 4.064 4.320 -0.002 0.000 0.206 283 K C 2.170 178.719 176.600 -0.084 0.000 1.047 283 K CA 1.857 58.117 56.287 -0.044 0.000 0.930 283 K CB -0.286 32.173 32.500 -0.068 0.000 0.720 283 K HN 0.616 nan 8.250 nan 0.000 0.450 284 Q N -0.371 119.378 119.800 -0.085 0.000 2.212 284 Q HA -0.144 4.195 4.340 -0.002 0.000 0.199 284 Q C 1.896 177.859 176.000 -0.063 0.000 0.950 284 Q CA 0.779 56.516 55.803 -0.111 0.000 0.863 284 Q CB 0.012 28.660 28.738 -0.150 0.000 0.944 284 Q HN 0.351 nan 8.270 nan 0.000 0.465 285 Y N 1.052 121.268 120.300 -0.140 0.000 2.145 285 Y HA -0.199 4.349 4.550 -0.002 0.000 0.286 285 Y C 1.791 177.767 175.900 0.125 0.000 1.145 285 Y CA 1.731 59.830 58.100 -0.001 0.000 1.148 285 Y CB -0.206 38.347 38.460 0.156 0.000 0.981 285 Y HN 0.073 nan 8.280 nan 0.000 0.507 286 I N 0.330 120.970 120.570 0.117 0.000 2.248 286 I HA -0.328 3.841 4.170 -0.002 0.000 0.248 286 I C 2.185 178.204 176.117 -0.162 0.000 1.107 286 I CA 1.907 63.207 61.300 -0.000 0.000 1.373 286 I CB -0.488 37.538 38.000 0.043 0.000 1.055 286 I HN 0.365 nan 8.210 nan 0.000 0.418 287 E N 0.368 120.426 120.200 -0.238 0.000 2.106 287 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 287 E C 2.022 178.562 176.600 -0.099 0.000 0.984 287 E CA 1.159 57.322 56.400 -0.396 0.000 0.806 287 E CB -0.153 29.185 29.700 -0.604 0.000 0.750 287 E HN 0.453 nan 8.360 nan 0.000 0.458 288 F N 1.317 121.141 119.950 -0.209 0.000 2.051 288 F HA -0.226 4.299 4.527 -0.003 0.000 0.296 288 F C 2.130 177.824 175.800 -0.177 0.000 1.122 288 F CA 1.152 59.051 58.000 -0.169 0.000 1.201 288 F CB -0.594 38.267 39.000 -0.232 0.000 0.978 288 F HN -0.230 nan 8.300 nan 0.000 0.472 289 V N 0.897 120.560 119.914 -0.419 0.000 2.380 289 V HA -0.363 3.756 4.120 -0.002 0.000 0.251 289 V C 2.728 178.643 176.094 -0.298 0.000 1.063 289 V CA 1.976 64.005 62.300 -0.452 0.000 1.055 289 V CB -1.550 30.080 31.823 -0.321 0.000 0.657 289 V HN 0.588 nan 8.190 nan 0.000 0.455 290 A N -0.815 121.902 122.820 -0.173 0.000 1.929 290 A HA -0.180 4.138 4.320 -0.002 0.000 0.216 290 A C 2.018 179.577 177.584 -0.042 0.000 1.176 290 A CA 1.627 53.632 52.037 -0.054 0.000 0.628 290 A CB -0.473 18.575 19.000 0.080 0.000 0.816 290 A HN 0.520 nan 8.150 nan 0.000 0.444 291 D N -0.464 119.911 120.400 -0.041 0.000 2.097 291 D HA -0.160 4.479 4.640 -0.002 0.000 0.195 291 D C 2.061 178.263 176.300 -0.164 0.000 0.989 291 D CA 1.326 55.289 54.000 -0.061 0.000 0.827 291 D CB -0.354 40.425 40.800 -0.035 0.000 0.966 291 D HN 0.493 nan 8.370 nan 0.000 0.456 292 R N 0.245 120.543 120.500 -0.338 0.000 2.133 292 R HA -0.194 4.144 4.340 -0.002 0.000 0.247 292 R C 2.232 178.423 176.300 -0.182 0.000 1.151 292 R CA 1.080 56.980 56.100 -0.333 0.000 0.971 292 R CB -0.374 29.599 30.300 -0.544 0.000 0.866 292 R HN 0.151 nan 8.270 nan 0.000 0.447 293 L N 0.823 121.955 121.223 -0.153 0.000 2.005 293 L HA -0.088 4.250 4.340 -0.002 0.000 0.207 293 L C 2.041 178.870 176.870 -0.069 0.000 1.072 293 L CA 1.591 56.371 54.840 -0.099 0.000 0.744 293 L CB -0.493 41.511 42.059 -0.091 0.000 0.895 293 L HN 0.239 nan 8.230 nan 0.000 0.433 294 L N -1.294 119.898 121.223 -0.051 0.000 2.013 294 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 294 L C 2.617 179.522 176.870 0.059 0.000 1.073 294 L CA 1.542 56.397 54.840 0.025 0.000 0.753 294 L CB -0.897 41.157 42.059 -0.008 0.000 0.890 294 L HN 0.244 nan 8.230 nan 0.000 0.432 295 V N -0.467 119.442 119.914 -0.008 0.000 2.667 295 V HA -0.236 3.882 4.120 -0.002 0.000 0.252 295 V C 2.336 178.409 176.094 -0.037 0.000 1.065 295 V CA 1.801 64.090 62.300 -0.018 0.000 1.083 295 V CB -0.074 31.725 31.823 -0.039 0.000 0.692 295 V HN 0.495 nan 8.190 nan 0.000 0.468 296 E N -0.581 119.591 120.200 -0.046 0.000 2.216 296 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 296 E C 1.784 178.360 176.600 -0.040 0.000 0.988 296 E CA 0.553 56.928 56.400 -0.043 0.000 0.834 296 E CB 0.024 29.695 29.700 -0.048 0.000 0.772 296 E HN 0.600 nan 8.360 nan 0.000 0.479 297 L N -0.591 120.599 121.223 -0.056 0.000 2.612 297 L HA 0.190 4.529 4.340 -0.002 0.000 0.230 297 L C 1.365 178.119 176.870 -0.193 0.000 1.140 297 L CA 0.491 55.273 54.840 -0.097 0.000 0.896 297 L CB 0.295 42.242 42.059 -0.187 0.000 1.065 297 L HN 0.410 nan 8.230 nan 0.000 0.447 298 G N -0.482 108.213 108.800 -0.174 0.000 2.268 298 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.240 298 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.240 298 G C 0.323 175.046 174.900 -0.296 0.000 1.010 298 G CA -0.128 44.812 45.100 -0.268 0.000 0.618 298 G HN 0.165 nan 8.290 nan 0.000 0.516 299 F N 2.189 122.139 119.950 -0.000 0.000 2.188 299 F HA 0.585 5.110 4.527 -0.003 0.000 0.279 299 F C 1.463 177.238 175.800 -0.041 0.000 1.210 299 F CA 0.192 58.178 58.000 -0.023 0.000 1.200 299 F CB 0.175 39.147 39.000 -0.048 0.000 1.552 299 F HN 0.363 nan 8.300 nan 0.000 0.507 300 S N -0.958 114.855 115.700 0.188 0.000 2.578 300 S HA 0.514 4.983 4.470 -0.002 0.000 0.301 300 S C -0.831 173.772 174.600 0.004 0.000 1.091 300 S CA -1.231 57.005 58.200 0.061 0.000 1.032 300 S CB 1.308 64.531 63.200 0.038 0.000 1.064 300 S HN 0.437 nan 8.310 nan 0.000 0.508 301 K N 0.344 120.732 120.400 -0.020 0.000 2.455 301 K HA 0.173 4.491 4.320 -0.002 0.000 0.269 301 K C 0.166 176.696 176.600 -0.116 0.000 0.972 301 K CA -0.029 56.227 56.287 -0.052 0.000 0.938 301 K CB 0.342 32.831 32.500 -0.019 0.000 0.931 301 K HN 0.471 nan 8.250 nan 0.000 0.507 302 V N 1.629 121.411 119.914 -0.220 0.000 3.392 302 V HA 0.107 4.225 4.120 -0.002 0.000 0.294 302 V C -0.347 175.441 176.094 -0.511 0.000 1.561 302 V CA 0.236 62.298 62.300 -0.396 0.000 1.056 302 V CB 0.075 31.548 31.823 -0.584 0.000 0.882 302 V HN 0.755 nan 8.190 nan 0.000 0.440 303 F N -0.345 119.589 119.950 -0.028 0.000 2.699 303 F HA 0.418 4.943 4.527 -0.002 0.000 0.295 303 F C 1.235 177.030 175.800 -0.008 0.000 1.052 303 F CA -0.165 57.824 58.000 -0.019 0.000 1.239 303 F CB 0.356 39.342 39.000 -0.024 0.000 1.018 303 F HN 0.025 nan 8.300 nan 0.000 0.627 304 Q N -0.035 119.861 119.800 0.160 0.000 2.487 304 Q HA -0.175 4.164 4.340 -0.002 0.000 0.279 304 Q C -0.053 176.017 176.000 0.117 0.000 1.228 304 Q CA 0.855 56.721 55.803 0.104 0.000 0.873 304 Q CB -2.256 26.522 28.738 0.066 0.000 1.260 304 Q HN 0.363 nan 8.270 nan 0.000 0.471 305 A N 0.544 123.457 122.820 0.156 0.000 2.269 305 A HA 0.452 4.770 4.320 -0.002 0.000 0.302 305 A C 0.435 178.111 177.584 0.153 0.000 1.266 305 A CA -0.320 51.786 52.037 0.115 0.000 0.894 305 A CB 0.501 19.549 19.000 0.080 0.000 1.147 305 A HN 0.288 nan 8.150 nan 0.000 0.537 306 E N 2.153 122.385 120.200 0.052 0.000 2.391 306 E HA 0.004 4.353 4.350 -0.002 0.000 0.255 306 E C -0.135 176.352 176.600 -0.188 0.000 1.187 306 E CA -0.507 55.886 56.400 -0.011 0.000 0.941 306 E CB 0.433 30.100 29.700 -0.055 0.000 1.010 306 E HN 0.694 nan 8.360 nan 0.000 0.458 307 N N 2.560 120.968 118.700 -0.486 0.000 2.401 307 N HA 0.064 4.803 4.740 -0.002 0.000 0.255 307 N C -1.752 173.483 175.510 -0.458 0.000 1.110 307 N CA -1.515 51.057 53.050 -0.796 0.000 0.949 307 N CB 1.163 38.942 38.487 -1.180 0.000 1.110 307 N HN 0.352 nan 8.380 nan 0.000 0.490 308 P HA -0.015 nan 4.420 nan 0.000 0.222 308 P C -0.172 176.813 177.300 -0.526 0.000 1.153 308 P CA 0.790 63.570 63.100 -0.533 0.000 0.798 308 P CB 0.189 31.447 31.700 -0.737 0.000 0.796 309 F N 1.737 121.542 119.950 -0.241 0.000 2.399 309 F HA 0.195 4.721 4.527 -0.002 0.000 0.328 309 F C 1.637 177.201 175.800 -0.393 0.000 1.084 309 F CA -1.180 56.557 58.000 -0.439 0.000 1.053 309 F CB 0.450 38.853 39.000 -0.995 0.000 1.209 309 F HN -0.157 nan 8.300 nan 0.000 0.502 310 D N 0.385 120.762 120.400 -0.039 0.000 2.369 310 D HA 0.061 4.700 4.640 -0.002 0.000 0.211 310 D C -0.092 176.269 176.300 0.101 0.000 1.077 310 D CA 0.333 54.368 54.000 0.058 0.000 0.842 310 D CB -0.200 40.709 40.800 0.180 0.000 0.947 310 D HN 0.283 nan 8.370 nan 0.000 0.509 311 F N 0.000 119.985 119.950 0.058 0.000 2.286 311 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 311 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 311 F CB 0.000 38.966 39.000 -0.057 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574