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 2crx_1_B DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRIAEIA RIRVKDISRT DGGRMLIHIG XXXXXXXXAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRXX XXXXGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.699 174.700 -0.001 0.000 1.109 19 T CA 0.000 62.101 62.100 0.001 0.000 1.349 19 T CB 0.000 68.872 68.868 0.007 0.000 0.612 20 S N 1.404 117.110 115.700 0.009 0.000 4.238 20 S HA 0.274 4.744 4.470 -0.000 0.000 0.167 20 S C 0.553 175.167 174.600 0.022 0.000 0.921 20 S CA 0.603 58.809 58.200 0.010 0.000 1.128 20 S CB -0.105 63.098 63.200 0.006 0.000 1.636 20 S HN 0.754 nan 8.310 nan 0.000 0.753 21 D N 1.872 122.286 120.400 0.023 0.000 2.277 21 D HA 0.102 4.742 4.640 -0.000 0.000 0.208 21 D C 1.797 178.118 176.300 0.036 0.000 0.962 21 D CA 0.566 54.583 54.000 0.028 0.000 0.865 21 D CB -0.125 40.689 40.800 0.023 0.000 0.939 21 D HN 0.511 nan 8.370 nan 0.000 0.510 22 E N 0.421 120.641 120.200 0.034 0.000 2.038 22 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 22 E C 2.241 178.872 176.600 0.052 0.000 1.000 22 E CA 0.842 57.265 56.400 0.039 0.000 0.803 22 E CB -0.068 29.652 29.700 0.032 0.000 0.750 22 E HN 0.112 nan 8.360 nan 0.000 0.448 23 V N 1.806 121.753 119.914 0.055 0.000 2.287 23 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 23 V C 2.561 178.708 176.094 0.088 0.000 1.053 23 V CA 1.817 64.166 62.300 0.082 0.000 1.027 23 V CB -0.611 31.268 31.823 0.093 0.000 0.646 23 V HN 0.246 nan 8.190 nan 0.000 0.447 24 R N 0.303 120.847 120.500 0.072 0.000 2.152 24 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 24 R C 2.313 178.650 176.300 0.061 0.000 1.117 24 R CA 1.552 57.690 56.100 0.062 0.000 0.981 24 R CB -0.217 30.112 30.300 0.048 0.000 0.870 24 R HN 0.485 nan 8.270 nan 0.000 0.451 25 K N 0.153 120.589 120.400 0.061 0.000 2.098 25 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 25 K C 1.417 178.064 176.600 0.078 0.000 1.051 25 K CA 0.821 57.147 56.287 0.064 0.000 0.957 25 K CB -0.013 32.520 32.500 0.054 0.000 0.738 25 K HN 0.121 nan 8.250 nan 0.000 0.447 26 N N 1.361 120.108 118.700 0.078 0.000 2.166 26 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 26 N C 1.707 177.279 175.510 0.105 0.000 1.019 26 N CA 0.719 53.822 53.050 0.088 0.000 0.856 26 N CB -0.141 38.396 38.487 0.083 0.000 0.993 26 N HN 0.117 nan 8.380 nan 0.000 0.426 27 L N 0.762 122.041 121.223 0.093 0.000 2.072 27 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 27 L C 2.210 179.165 176.870 0.142 0.000 1.079 27 L CA 1.114 56.010 54.840 0.093 0.000 0.752 27 L CB -0.929 41.152 42.059 0.037 0.000 0.906 27 L HN 0.166 nan 8.230 nan 0.000 0.436 28 M N -0.967 118.707 119.600 0.123 0.000 2.296 28 M HA -0.196 4.284 4.480 -0.000 0.000 0.265 28 M C 1.522 177.929 176.300 0.179 0.000 1.064 28 M CA 1.252 56.642 55.300 0.150 0.000 1.109 28 M CB -0.086 32.578 32.600 0.106 0.000 1.396 28 M HN 0.167 nan 8.290 nan 0.000 0.430 29 D N -0.254 120.238 120.400 0.153 0.000 2.123 29 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 29 D C 1.891 178.311 176.300 0.200 0.000 0.976 29 D CA 1.071 55.159 54.000 0.146 0.000 0.831 29 D CB -0.175 40.697 40.800 0.119 0.000 0.974 29 D HN 0.333 nan 8.370 nan 0.000 0.469 30 M N -0.241 119.511 119.600 0.253 0.000 2.082 30 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 30 M C 2.142 178.716 176.300 0.457 0.000 1.071 30 M CA 1.393 56.917 55.300 0.375 0.000 1.103 30 M CB -0.363 32.440 32.600 0.338 0.000 1.307 30 M HN 0.010 nan 8.290 nan 0.000 0.409 31 F N 0.614 120.708 119.950 0.240 0.000 2.202 31 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 31 F C 2.455 178.270 175.800 0.025 0.000 1.082 31 F CA 1.801 59.842 58.000 0.069 0.000 1.313 31 F CB -0.502 38.490 39.000 -0.013 0.000 1.024 31 F HN 0.089 nan 8.300 nan 0.000 0.495 32 R N 0.263 120.761 120.500 -0.003 0.000 2.070 32 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 32 R C 0.587 176.808 176.300 -0.131 0.000 1.138 32 R CA 1.981 58.005 56.100 -0.126 0.000 0.936 32 R CB -0.501 29.805 30.300 0.009 0.000 0.839 32 R HN 0.133 nan 8.270 nan 0.000 0.429 33 D N 0.448 120.857 120.400 0.016 0.000 3.072 33 D HA -0.001 4.639 4.640 -0.000 0.000 0.250 33 D C 0.924 177.326 176.300 0.171 0.000 1.304 33 D CA 0.024 54.050 54.000 0.044 0.000 0.861 33 D CB 0.315 41.148 40.800 0.056 0.000 1.062 33 D HN 0.392 nan 8.370 nan 0.000 0.481 34 R N 0.071 120.654 120.500 0.139 0.000 2.189 34 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 34 R C 1.200 177.789 176.300 0.481 0.000 1.092 34 R CA 0.869 57.233 56.100 0.440 0.000 0.989 34 R CB -0.125 30.011 30.300 -0.273 0.000 0.876 34 R HN 0.101 nan 8.270 nan 0.000 0.457 35 Q N 0.176 120.062 119.800 0.143 0.000 2.431 35 Q HA 0.119 4.459 4.340 -0.000 0.000 0.210 35 Q C 1.204 177.251 176.000 0.079 0.000 0.958 35 Q CA 0.370 56.241 55.803 0.113 0.000 0.957 35 Q CB 0.380 29.122 28.738 0.006 0.000 1.007 35 Q HN 0.555 nan 8.270 nan 0.000 0.511 36 A N -0.410 122.430 122.820 0.033 0.000 2.132 36 A HA 0.121 4.441 4.320 -0.000 0.000 0.213 36 A C 0.090 177.421 177.584 -0.420 0.000 1.154 36 A CA 0.314 52.196 52.037 -0.259 0.000 0.753 36 A CB 0.294 19.017 19.000 -0.461 0.000 0.826 36 A HN 0.230 nan 8.150 nan 0.000 0.469 37 F N -0.886 119.167 119.950 0.171 0.000 2.541 37 F HA 0.519 5.046 4.527 -0.000 0.000 0.331 37 F C 0.928 176.828 175.800 0.167 0.000 1.057 37 F CA -0.791 57.280 58.000 0.119 0.000 0.975 37 F CB 1.312 40.311 39.000 -0.001 0.000 1.246 37 F HN -0.077 nan 8.300 nan 0.000 0.484 38 S N 0.411 116.292 115.700 0.303 0.000 2.564 38 S HA 0.090 4.560 4.470 -0.000 0.000 0.278 38 S C 1.040 175.791 174.600 0.250 0.000 1.333 38 S CA -0.437 57.895 58.200 0.222 0.000 1.048 38 S CB 0.584 63.903 63.200 0.199 0.000 0.900 38 S HN 0.712 nan 8.310 nan 0.000 0.505 39 E N 2.566 122.841 120.200 0.124 0.000 2.219 39 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 39 E C 1.241 177.872 176.600 0.051 0.000 0.998 39 E CA 2.102 58.547 56.400 0.076 0.000 0.818 39 E CB -0.578 29.052 29.700 -0.117 0.000 0.741 39 E HN 0.922 nan 8.360 nan 0.000 0.477 40 H N 0.014 119.175 119.070 0.152 0.000 2.428 40 H HA 0.030 4.586 4.556 0.000 0.000 0.296 40 H C 1.857 177.234 175.328 0.083 0.000 1.062 40 H CA 1.539 57.650 56.048 0.105 0.000 1.350 40 H CB 0.188 29.996 29.762 0.076 0.000 1.403 40 H HN 0.118 nan 8.280 nan 0.000 0.533 41 T N -0.374 114.283 114.554 0.172 0.000 2.777 41 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 41 T C 1.464 176.103 174.700 -0.101 0.000 1.040 41 T CA 1.209 63.308 62.100 -0.000 0.000 1.141 41 T CB -0.352 68.476 68.868 -0.067 0.000 0.868 41 T HN 0.453 nan 8.240 nan 0.000 0.444 42 W N 1.820 123.137 121.300 0.028 0.000 2.381 42 W HA 0.007 4.667 4.660 0.000 0.000 0.301 42 W C 2.628 179.151 176.519 0.008 0.000 1.205 42 W CA 0.691 58.037 57.345 0.002 0.000 1.285 42 W CB -0.047 29.431 29.460 0.031 0.000 1.133 42 W HN 0.080 nan 8.180 nan 0.000 0.521 43 K N -0.214 120.340 120.400 0.257 0.000 2.032 43 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 43 K C 1.830 178.494 176.600 0.107 0.000 1.048 43 K CA 1.515 57.902 56.287 0.167 0.000 0.927 43 K CB -0.360 32.238 32.500 0.164 0.000 0.712 43 K HN 0.066 nan 8.250 nan 0.000 0.441 44 M N 1.073 120.720 119.600 0.077 0.000 2.156 44 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 44 M C 2.262 178.543 176.300 -0.031 0.000 1.067 44 M CA 0.983 56.292 55.300 0.016 0.000 1.131 44 M CB -1.013 31.592 32.600 0.008 0.000 1.368 44 M HN 0.212 nan 8.290 nan 0.000 0.416 45 L N 0.154 121.345 121.223 -0.053 0.000 1.971 45 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 45 L C 2.256 179.115 176.870 -0.018 0.000 1.072 45 L CA 1.555 56.344 54.840 -0.085 0.000 0.758 45 L CB -0.433 41.510 42.059 -0.194 0.000 0.889 45 L HN 0.256 nan 8.230 nan 0.000 0.433 46 L N -1.178 120.076 121.223 0.051 0.000 2.079 46 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 46 L C 2.778 179.645 176.870 -0.005 0.000 1.081 46 L CA 1.465 56.329 54.840 0.041 0.000 0.752 46 L CB -0.934 41.177 42.059 0.087 0.000 0.896 46 L HN 0.346 nan 8.230 nan 0.000 0.433 47 S N 0.156 115.857 115.700 0.001 0.000 2.344 47 S HA -0.160 4.310 4.470 -0.000 0.000 0.217 47 S C 2.013 176.585 174.600 -0.047 0.000 1.033 47 S CA 1.570 59.763 58.200 -0.012 0.000 1.017 47 S CB -0.243 62.955 63.200 -0.003 0.000 0.941 47 S HN 0.165 nan 8.310 nan 0.000 0.430 48 V N 1.284 121.122 119.914 -0.126 0.000 2.380 48 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 48 V C 2.650 178.751 176.094 0.010 0.000 1.063 48 V CA 1.958 64.130 62.300 -0.213 0.000 1.055 48 V CB -1.083 30.580 31.823 -0.267 0.000 0.657 48 V HN 0.698 nan 8.190 nan 0.000 0.455 49 C N -0.740 118.559 119.300 -0.002 0.000 2.425 49 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 49 C C 2.873 177.785 174.990 -0.130 0.000 1.280 49 C CA 0.823 59.829 59.018 -0.020 0.000 1.744 49 C CB -1.184 26.484 27.740 -0.121 0.000 1.989 49 C HN 0.498 nan 8.230 nan 0.000 0.491 50 R N 1.254 121.697 120.500 -0.095 0.000 2.081 50 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 50 R C 2.354 178.647 176.300 -0.011 0.000 1.131 50 R CA 1.967 58.007 56.100 -0.100 0.000 0.960 50 R CB -0.244 30.029 30.300 -0.045 0.000 0.856 50 R HN 0.661 nan 8.270 nan 0.000 0.436 51 S N 0.053 115.827 115.700 0.125 0.000 2.395 51 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 51 S C 1.639 176.422 174.600 0.307 0.000 1.027 51 S CA 0.510 58.890 58.200 0.301 0.000 0.965 51 S CB -0.610 62.903 63.200 0.521 0.000 0.812 51 S HN 0.555 nan 8.310 nan 0.000 0.482 52 W N 2.767 124.042 121.300 -0.042 0.000 2.355 52 W HA -0.111 4.549 4.660 -0.000 0.000 0.309 52 W C 2.300 178.757 176.519 -0.105 0.000 1.206 52 W CA 1.111 58.245 57.345 -0.352 0.000 1.284 52 W CB -0.348 28.969 29.460 -0.238 0.000 1.145 52 W HN 0.399 nan 8.180 nan 0.000 0.502 53 A N 1.191 123.783 122.820 -0.379 0.000 1.898 53 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 53 A C 2.148 179.534 177.584 -0.329 0.000 1.181 53 A CA 2.365 54.071 52.037 -0.552 0.000 0.620 53 A CB -1.361 17.174 19.000 -0.774 0.000 0.819 53 A HN 0.366 nan 8.150 nan 0.000 0.442 54 A N -1.221 121.494 122.820 -0.174 0.000 1.883 54 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 54 A C 2.020 179.538 177.584 -0.109 0.000 1.186 54 A CA 1.730 53.712 52.037 -0.092 0.000 0.624 54 A CB -1.062 17.952 19.000 0.023 0.000 0.822 54 A HN 0.867 nan 8.150 nan 0.000 0.444 55 W N 0.104 121.281 121.300 -0.206 0.000 2.335 55 W HA -0.243 4.417 4.660 -0.000 0.000 0.311 55 W C 2.441 178.755 176.519 -0.343 0.000 1.213 55 W CA 1.948 59.135 57.345 -0.263 0.000 1.274 55 W CB -0.768 28.599 29.460 -0.155 0.000 1.148 55 W HN 0.371 nan 8.180 nan 0.000 0.498 56 C N 0.513 119.553 119.300 -0.433 0.000 2.413 56 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 56 C C 2.723 177.417 174.990 -0.493 0.000 1.236 56 C CA 1.703 60.364 59.018 -0.595 0.000 1.735 56 C CB -1.421 25.952 27.740 -0.611 0.000 2.031 56 C HN 0.439 nan 8.230 nan 0.000 0.474 57 K N 0.390 120.574 120.400 -0.361 0.000 1.978 57 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 57 K C 1.802 178.226 176.600 -0.295 0.000 1.049 57 K CA 1.593 57.725 56.287 -0.259 0.000 0.939 57 K CB -0.567 31.817 32.500 -0.193 0.000 0.721 57 K HN 0.305 nan 8.250 nan 0.000 0.441 58 L N 1.520 122.542 121.223 -0.335 0.000 2.450 58 L HA -0.141 4.199 4.340 -0.000 0.000 0.225 58 L C 0.648 177.282 176.870 -0.394 0.000 1.145 58 L CA 1.578 56.226 54.840 -0.319 0.000 0.801 58 L CB -0.179 41.699 42.059 -0.303 0.000 0.924 58 L HN 0.309 nan 8.230 nan 0.000 0.447 59 N N -0.221 118.153 118.700 -0.544 0.000 2.200 59 N HA 0.117 4.857 4.740 -0.000 0.000 0.224 59 N C -0.532 174.772 175.510 -0.344 0.000 1.179 59 N CA 0.103 52.842 53.050 -0.520 0.000 0.877 59 N CB 0.183 38.130 38.487 -0.899 0.000 1.072 59 N HN 0.370 nan 8.380 nan 0.000 0.519 60 N N 1.800 120.338 118.700 -0.269 0.000 2.681 60 N HA -0.146 4.594 4.740 -0.000 0.000 0.259 60 N C -1.108 174.311 175.510 -0.152 0.000 1.066 60 N CA 0.498 53.445 53.050 -0.171 0.000 0.717 60 N CB -0.231 38.182 38.487 -0.122 0.000 0.885 60 N HN 0.198 nan 8.380 nan 0.000 0.547 61 R N 0.796 121.192 120.500 -0.173 0.000 2.808 61 R HA 0.379 4.719 4.340 -0.000 0.000 0.272 61 R C -0.336 175.927 176.300 -0.060 0.000 0.995 61 R CA -0.839 55.199 56.100 -0.104 0.000 0.917 61 R CB 0.957 31.193 30.300 -0.106 0.000 1.217 61 R HN 0.092 nan 8.270 nan 0.000 0.471 62 K N 2.901 123.303 120.400 0.003 0.000 2.310 62 K HA 0.080 4.400 4.320 -0.000 0.000 0.290 62 K C 1.035 177.686 176.600 0.085 0.000 1.077 62 K CA -0.242 56.057 56.287 0.020 0.000 0.922 62 K CB 0.468 32.967 32.500 -0.002 0.000 1.057 62 K HN 0.653 nan 8.250 nan 0.000 0.479 63 W N 5.788 127.070 121.300 -0.029 0.000 2.519 63 W HA -0.048 4.612 4.660 -0.000 0.000 0.266 63 W C -0.686 176.193 176.519 0.600 0.000 1.253 63 W CA 0.002 57.366 57.345 0.032 0.000 1.274 63 W CB -0.075 29.186 29.460 -0.330 0.000 1.114 63 W HN 0.348 nan 8.180 nan 0.000 0.596 64 F N 2.803 122.344 119.950 -0.681 0.000 2.588 64 F HA 0.510 5.037 4.527 -0.000 0.000 0.318 64 F C -2.528 173.051 175.800 -0.368 0.000 1.155 64 F CA -2.795 54.815 58.000 -0.649 0.000 0.967 64 F CB 0.914 39.064 39.000 -1.416 0.000 1.236 64 F HN -0.373 nan 8.300 nan 0.000 0.455 65 P HA 0.417 nan 4.420 nan 0.000 0.272 65 P C -1.239 176.070 177.300 0.014 0.000 1.230 65 P CA -0.457 62.206 63.100 -0.729 0.000 0.788 65 P CB 0.782 32.132 31.700 -0.584 0.000 0.949 66 A N 1.229 124.281 122.820 0.386 0.000 2.363 66 A HA 0.298 4.617 4.320 -0.000 0.000 0.270 66 A C 0.134 177.775 177.584 0.094 0.000 1.121 66 A CA -0.150 52.085 52.037 0.329 0.000 0.800 66 A CB -0.229 18.823 19.000 0.088 0.000 1.052 66 A HN 0.482 nan 8.150 nan 0.000 0.493 67 E N 2.889 123.209 120.200 0.200 0.000 2.259 67 E HA 0.362 4.712 4.350 -0.000 0.000 0.281 67 E C -1.842 174.800 176.600 0.070 0.000 1.027 67 E CA -1.884 54.581 56.400 0.108 0.000 0.838 67 E CB 1.066 30.857 29.700 0.153 0.000 1.066 67 E HN 0.354 nan 8.360 nan 0.000 0.401 68 P HA -0.227 nan 4.420 nan 0.000 0.215 68 P C 0.608 177.923 177.300 0.024 0.000 1.163 68 P CA 1.313 64.397 63.100 -0.027 0.000 0.894 68 P CB 0.284 31.964 31.700 -0.032 0.000 0.791 69 E N -0.590 119.646 120.200 0.060 0.000 2.160 69 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 69 E C 1.611 178.306 176.600 0.159 0.000 0.991 69 E CA 1.167 57.621 56.400 0.090 0.000 0.810 69 E CB -0.813 28.941 29.700 0.090 0.000 0.742 69 E HN 0.329 nan 8.360 nan 0.000 0.466 70 D N 0.164 120.705 120.400 0.235 0.000 2.084 70 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 70 D C 2.177 178.671 176.300 0.324 0.000 0.985 70 D CA 0.726 54.987 54.000 0.435 0.000 0.826 70 D CB -0.324 40.853 40.800 0.630 0.000 0.978 70 D HN -0.030 nan 8.370 nan 0.000 0.456 71 V N 0.995 120.996 119.914 0.145 0.000 2.324 71 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 71 V C 2.534 178.613 176.094 -0.025 0.000 1.060 71 V CA 1.662 63.902 62.300 -0.100 0.000 1.042 71 V CB -0.440 31.231 31.823 -0.253 0.000 0.650 71 V HN 0.167 nan 8.190 nan 0.000 0.450 72 R N -0.186 120.312 120.500 -0.004 0.000 2.080 72 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 72 R C 2.199 178.492 176.300 -0.013 0.000 1.137 72 R CA 2.176 58.270 56.100 -0.010 0.000 0.943 72 R CB -0.480 29.829 30.300 0.015 0.000 0.846 72 R HN 0.525 nan 8.270 nan 0.000 0.431 73 D N -0.589 119.831 120.400 0.034 0.000 2.133 73 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 73 D C 1.634 177.841 176.300 -0.155 0.000 0.997 73 D CA 1.214 55.251 54.000 0.062 0.000 0.840 73 D CB -0.394 40.584 40.800 0.296 0.000 0.947 73 D HN 0.265 nan 8.370 nan 0.000 0.452 74 Y N 1.520 121.427 120.300 -0.655 0.000 2.114 74 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 74 Y C 2.284 178.014 175.900 -0.283 0.000 1.143 74 Y CA 1.237 58.800 58.100 -0.895 0.000 1.135 74 Y CB -0.613 37.467 38.460 -0.634 0.000 0.980 74 Y HN -0.079 nan 8.280 nan 0.000 0.499 75 L N -0.517 120.524 121.223 -0.303 0.000 2.042 75 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 75 L C 2.480 179.206 176.870 -0.240 0.000 1.076 75 L CA 1.446 56.098 54.840 -0.314 0.000 0.749 75 L CB -0.762 41.197 42.059 -0.167 0.000 0.893 75 L HN 0.277 nan 8.230 nan 0.000 0.432 76 L N -1.407 119.738 121.223 -0.130 0.000 2.275 76 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 76 L C 2.553 179.397 176.870 -0.044 0.000 1.119 76 L CA 0.930 55.730 54.840 -0.067 0.000 0.790 76 L CB -0.519 41.539 42.059 -0.001 0.000 0.919 76 L HN 0.288 nan 8.230 nan 0.000 0.443 77 Y N 0.471 120.662 120.300 -0.182 0.000 2.286 77 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 77 Y C 2.138 177.935 175.900 -0.172 0.000 1.124 77 Y CA 1.224 59.261 58.100 -0.106 0.000 1.178 77 Y CB -0.115 38.304 38.460 -0.068 0.000 1.010 77 Y HN -0.018 nan 8.280 nan 0.000 0.536 78 L N 0.513 121.408 121.223 -0.546 0.000 2.072 78 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 78 L C 2.725 179.352 176.870 -0.405 0.000 1.079 78 L CA 1.768 56.239 54.840 -0.615 0.000 0.752 78 L CB -0.901 40.781 42.059 -0.628 0.000 0.906 78 L HN 0.297 nan 8.230 nan 0.000 0.436 79 Q N 0.956 120.580 119.800 -0.294 0.000 2.045 79 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 79 Q C 2.241 178.135 176.000 -0.177 0.000 0.991 79 Q CA 2.400 58.084 55.803 -0.197 0.000 0.851 79 Q CB -0.281 28.373 28.738 -0.140 0.000 0.911 79 Q HN 0.431 nan 8.270 nan 0.000 0.418 80 A N 0.664 123.383 122.820 -0.169 0.000 2.076 80 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 80 A C 1.978 179.461 177.584 -0.168 0.000 1.160 80 A CA 1.305 53.266 52.037 -0.127 0.000 0.653 80 A CB -0.458 18.502 19.000 -0.067 0.000 0.801 80 A HN 0.381 nan 8.150 nan 0.000 0.455 81 R N -1.387 118.943 120.500 -0.283 0.000 2.313 81 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 81 R C 1.287 177.481 176.300 -0.176 0.000 0.958 81 R CA 0.620 56.559 56.100 -0.268 0.000 1.047 81 R CB -0.224 29.820 30.300 -0.426 0.000 0.955 81 R HN 0.722 nan 8.270 nan 0.000 0.481 82 G N 1.267 109.973 108.800 -0.157 0.000 2.148 82 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 82 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 82 G C 0.248 175.080 174.900 -0.113 0.000 0.981 82 G CA -0.042 44.990 45.100 -0.113 0.000 0.670 82 G HN 0.181 nan 8.290 nan 0.000 0.528 83 L N 0.262 121.395 121.223 -0.150 0.000 2.476 83 L HA 0.533 4.873 4.340 -0.000 0.000 0.264 83 L C 1.402 178.207 176.870 -0.108 0.000 1.224 83 L CA -0.108 54.652 54.840 -0.133 0.000 0.821 83 L CB 0.318 42.263 42.059 -0.189 0.000 1.101 83 L HN 0.346 nan 8.230 nan 0.000 0.488 84 A N 1.079 123.852 122.820 -0.077 0.000 2.388 84 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 84 A C 1.119 178.665 177.584 -0.062 0.000 1.095 84 A CA -0.533 51.471 52.037 -0.054 0.000 0.791 84 A CB 0.804 19.789 19.000 -0.025 0.000 1.029 84 A HN 0.588 nan 8.150 nan 0.000 0.489 85 V N 2.658 122.540 119.914 -0.053 0.000 2.370 85 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 85 V C 2.479 178.550 176.094 -0.038 0.000 1.068 85 V CA 2.390 64.658 62.300 -0.053 0.000 1.061 85 V CB -0.585 31.213 31.823 -0.041 0.000 0.656 85 V HN 0.927 nan 8.190 nan 0.000 0.455 86 K N -0.674 119.715 120.400 -0.019 0.000 2.288 86 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 86 K C 2.108 178.716 176.600 0.012 0.000 1.048 86 K CA 1.480 57.767 56.287 -0.000 0.000 0.956 86 K CB -0.166 32.342 32.500 0.012 0.000 0.746 86 K HN 0.541 nan 8.250 nan 0.000 0.461 87 T N 1.365 115.917 114.554 -0.003 0.000 2.851 87 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 87 T C 1.920 176.620 174.700 -0.001 0.000 1.043 87 T CA 0.642 62.754 62.100 0.020 0.000 1.140 87 T CB -0.005 68.848 68.868 -0.025 0.000 0.872 87 T HN 0.109 nan 8.240 nan 0.000 0.446 88 I N 1.102 121.611 120.570 -0.102 0.000 2.286 88 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 88 I C 2.768 178.858 176.117 -0.044 0.000 1.115 88 I CA 1.246 62.450 61.300 -0.160 0.000 1.392 88 I CB -0.332 37.562 38.000 -0.177 0.000 1.065 88 I HN 0.262 nan 8.210 nan 0.000 0.418 89 Q N 0.014 119.805 119.800 -0.015 0.000 2.170 89 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 89 Q C 2.316 178.343 176.000 0.044 0.000 0.976 89 Q CA 1.213 57.019 55.803 0.005 0.000 0.858 89 Q CB 0.027 28.765 28.738 -0.000 0.000 0.907 89 Q HN 0.427 nan 8.270 nan 0.000 0.433 90 Q N -0.268 119.584 119.800 0.087 0.000 2.016 90 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 90 Q C 1.907 177.987 176.000 0.133 0.000 0.978 90 Q CA 1.486 57.353 55.803 0.107 0.000 0.833 90 Q CB -0.176 28.644 28.738 0.137 0.000 0.895 90 Q HN 0.640 nan 8.270 nan 0.000 0.427 91 H N -0.125 118.961 119.070 0.027 0.000 2.290 91 H HA -0.177 4.379 4.556 -0.000 0.000 0.298 91 H C 2.160 177.513 175.328 0.042 0.000 1.087 91 H CA 1.327 57.424 56.048 0.081 0.000 1.291 91 H CB -0.025 29.819 29.762 0.137 0.000 1.369 91 H HN 0.130 nan 8.280 nan 0.000 0.492 92 L N 1.288 122.594 121.223 0.139 0.000 2.043 92 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 92 L C 2.475 179.348 176.870 0.004 0.000 1.075 92 L CA 2.028 56.886 54.840 0.029 0.000 0.752 92 L CB -1.160 40.895 42.059 -0.006 0.000 0.891 92 L HN 0.243 nan 8.230 nan 0.000 0.432 93 G N -1.567 107.244 108.800 0.018 0.000 2.404 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 93 G C 1.392 176.284 174.900 -0.013 0.000 1.174 93 G CA 0.498 45.599 45.100 0.000 0.000 0.780 93 G HN 0.420 nan 8.290 nan 0.000 0.537 94 Q N -0.183 119.605 119.800 -0.019 0.000 2.096 94 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 94 Q C 2.692 178.683 176.000 -0.015 0.000 0.982 94 Q CA 0.663 56.437 55.803 -0.049 0.000 0.850 94 Q CB -0.688 28.010 28.738 -0.067 0.000 0.901 94 Q HN 0.361 nan 8.270 nan 0.000 0.422 95 L N 1.369 122.595 121.223 0.005 0.000 2.012 95 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 95 L C 1.834 178.791 176.870 0.145 0.000 1.073 95 L CA 1.663 56.530 54.840 0.044 0.000 0.748 95 L CB -1.102 40.889 42.059 -0.113 0.000 0.891 95 L HN 0.220 nan 8.230 nan 0.000 0.431 96 N N -0.962 117.762 118.700 0.040 0.000 2.166 96 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 96 N C 1.860 177.410 175.510 0.067 0.000 1.019 96 N CA 1.572 54.647 53.050 0.042 0.000 0.856 96 N CB -0.329 38.156 38.487 -0.004 0.000 0.993 96 N HN 0.417 nan 8.380 nan 0.000 0.426 97 M N 0.061 119.670 119.600 0.015 0.000 2.132 97 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 97 M C 1.867 178.147 176.300 -0.034 0.000 1.065 97 M CA 1.267 56.544 55.300 -0.040 0.000 1.122 97 M CB -0.219 32.303 32.600 -0.130 0.000 1.365 97 M HN 0.088 nan 8.290 nan 0.000 0.411 98 L N -0.234 120.984 121.223 -0.007 0.000 2.131 98 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 98 L C 1.877 178.747 176.870 -0.001 0.000 1.092 98 L CA 2.057 56.874 54.840 -0.039 0.000 0.759 98 L CB -0.754 41.287 42.059 -0.030 0.000 0.903 98 L HN 0.422 nan 8.230 nan 0.000 0.435 99 H N -1.315 117.825 119.070 0.117 0.000 2.317 99 H HA 0.047 4.603 4.556 0.000 0.000 0.304 99 H C 2.378 177.756 175.328 0.083 0.000 1.067 99 H CA 1.481 57.616 56.048 0.145 0.000 1.352 99 H CB -0.047 29.759 29.762 0.074 0.000 1.398 99 H HN 0.149 nan 8.280 nan 0.000 0.510 100 R N 0.655 121.251 120.500 0.161 0.000 2.103 100 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 100 R C 2.183 178.531 176.300 0.080 0.000 1.132 100 R CA 1.509 57.667 56.100 0.096 0.000 0.925 100 R CB -0.172 30.168 30.300 0.066 0.000 0.842 100 R HN 0.094 nan 8.270 nan 0.000 0.430 101 R N 0.328 120.863 120.500 0.058 0.000 2.332 101 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 101 R C 1.631 177.972 176.300 0.067 0.000 1.160 101 R CA 1.699 57.831 56.100 0.053 0.000 1.020 101 R CB -0.057 30.240 30.300 -0.005 0.000 0.859 101 R HN 0.300 nan 8.270 nan 0.000 0.478 102 S N -3.018 112.730 115.700 0.080 0.000 2.650 102 S HA 0.341 4.811 4.470 -0.000 0.000 0.240 102 S C 1.168 175.830 174.600 0.102 0.000 1.007 102 S CA 0.102 58.363 58.200 0.102 0.000 0.984 102 S CB 1.038 64.326 63.200 0.146 0.000 0.910 102 S HN 0.415 nan 8.310 nan 0.000 0.509 103 G N 1.648 110.499 108.800 0.084 0.000 2.490 103 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.214 103 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.214 103 G C 0.027 174.962 174.900 0.058 0.000 1.151 103 G CA -0.112 45.027 45.100 0.065 0.000 0.684 103 G HN 0.571 nan 8.290 nan 0.000 0.518 104 L N 2.772 124.034 121.223 0.065 0.000 2.473 104 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 104 L C -1.664 175.259 176.870 0.088 0.000 1.243 104 L CA -1.508 53.366 54.840 0.056 0.000 0.822 104 L CB -0.222 41.858 42.059 0.035 0.000 1.101 104 L HN 0.144 nan 8.230 nan 0.000 0.507 105 P HA 0.220 nan 4.420 nan 0.000 0.282 105 P C -1.366 175.926 177.300 -0.014 0.000 1.249 105 P CA -0.663 62.447 63.100 0.016 0.000 0.806 105 P CB 0.561 32.251 31.700 -0.017 0.000 0.984 106 R N 3.266 123.749 120.500 -0.027 0.000 2.490 106 R HA 0.251 4.591 4.340 -0.000 0.000 0.280 106 R C -1.986 174.202 176.300 -0.187 0.000 1.077 106 R CA -1.545 54.496 56.100 -0.099 0.000 1.065 106 R CB -0.716 29.565 30.300 -0.032 0.000 1.003 106 R HN 0.263 nan 8.270 nan 0.000 0.470 107 P HA -0.139 nan 4.420 nan 0.000 0.218 107 P C 0.996 178.211 177.300 -0.142 0.000 1.148 107 P CA 1.252 64.202 63.100 -0.251 0.000 0.822 107 P CB 0.160 31.671 31.700 -0.315 0.000 0.784 108 S N -0.966 114.667 115.700 -0.111 0.000 2.507 108 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 108 S C 1.277 175.843 174.600 -0.056 0.000 0.988 108 S CA 0.861 59.018 58.200 -0.071 0.000 0.944 108 S CB -0.921 62.248 63.200 -0.052 0.000 0.762 108 S HN 0.173 nan 8.310 nan 0.000 0.526 109 D N 1.419 121.781 120.400 -0.063 0.000 2.348 109 D HA 0.015 4.655 4.640 -0.000 0.000 0.216 109 D C 0.765 177.040 176.300 -0.042 0.000 0.970 109 D CA 0.318 54.291 54.000 -0.046 0.000 0.889 109 D CB 0.019 40.793 40.800 -0.044 0.000 0.912 109 D HN 0.456 nan 8.370 nan 0.000 0.524 110 S N 0.080 115.749 115.700 -0.051 0.000 2.489 110 S HA 0.259 4.729 4.470 -0.000 0.000 0.291 110 S C 1.033 175.614 174.600 -0.032 0.000 1.151 110 S CA -0.855 57.321 58.200 -0.040 0.000 1.082 110 S CB 2.085 65.259 63.200 -0.044 0.000 1.019 110 S HN -0.166 nan 8.310 nan 0.000 0.492 111 N N 2.171 120.857 118.700 -0.023 0.000 2.132 111 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 111 N C 1.941 177.440 175.510 -0.018 0.000 1.015 111 N CA 1.767 54.806 53.050 -0.019 0.000 0.864 111 N CB -0.936 37.544 38.487 -0.013 0.000 1.006 111 N HN 0.874 nan 8.380 nan 0.000 0.430 112 A N 0.533 123.343 122.820 -0.017 0.000 1.865 112 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 112 A C 2.577 180.148 177.584 -0.022 0.000 1.191 112 A CA 1.712 53.742 52.037 -0.012 0.000 0.623 112 A CB -0.849 18.149 19.000 -0.003 0.000 0.826 112 A HN 0.124 nan 8.150 nan 0.000 0.444 113 V N 0.561 120.454 119.914 -0.035 0.000 2.270 113 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 113 V C 3.033 179.101 176.094 -0.043 0.000 1.043 113 V CA 2.383 64.654 62.300 -0.048 0.000 1.014 113 V CB -0.991 30.790 31.823 -0.071 0.000 0.645 113 V HN 0.830 nan 8.190 nan 0.000 0.447 114 S N 0.282 115.959 115.700 -0.039 0.000 2.359 114 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 114 S C 2.037 176.620 174.600 -0.028 0.000 1.035 114 S CA 1.940 60.120 58.200 -0.033 0.000 1.018 114 S CB -0.655 62.528 63.200 -0.029 0.000 0.876 114 S HN 0.489 nan 8.310 nan 0.000 0.448 115 L N 0.648 121.856 121.223 -0.024 0.000 2.056 115 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 115 L C 2.869 179.725 176.870 -0.023 0.000 1.078 115 L CA 1.232 56.060 54.840 -0.021 0.000 0.749 115 L CB -0.673 41.376 42.059 -0.016 0.000 0.901 115 L HN 0.332 nan 8.230 nan 0.000 0.433 116 V N -0.145 119.754 119.914 -0.026 0.000 2.407 116 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 116 V C 2.478 178.549 176.094 -0.039 0.000 1.055 116 V CA 1.841 64.124 62.300 -0.029 0.000 1.049 116 V CB 0.050 31.855 31.823 -0.030 0.000 0.662 116 V HN 0.409 nan 8.190 nan 0.000 0.455 117 M N 0.735 120.310 119.600 -0.042 0.000 2.067 117 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 117 M C 2.282 178.559 176.300 -0.040 0.000 1.069 117 M CA 2.543 57.815 55.300 -0.046 0.000 1.117 117 M CB -0.859 31.715 32.600 -0.043 0.000 1.334 117 M HN 0.363 nan 8.290 nan 0.000 0.407 118 R N -0.286 120.194 120.500 -0.033 0.000 2.120 118 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 118 R C 2.366 178.650 176.300 -0.028 0.000 1.123 118 R CA 1.945 58.028 56.100 -0.028 0.000 0.975 118 R CB -0.521 29.765 30.300 -0.024 0.000 0.866 118 R HN 0.540 nan 8.270 nan 0.000 0.446 119 R N 0.515 120.999 120.500 -0.028 0.000 2.073 119 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 119 R C 2.186 178.467 176.300 -0.032 0.000 1.120 119 R CA 1.557 57.642 56.100 -0.026 0.000 0.967 119 R CB -0.339 29.947 30.300 -0.022 0.000 0.862 119 R HN 0.303 nan 8.270 nan 0.000 0.436 120 I N 0.780 121.326 120.570 -0.040 0.000 2.226 120 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 120 I C 2.762 178.851 176.117 -0.047 0.000 1.100 120 I CA 1.434 62.704 61.300 -0.050 0.000 1.374 120 I CB -0.218 37.741 38.000 -0.067 0.000 1.057 120 I HN 0.230 nan 8.210 nan 0.000 0.413 121 R N 1.336 121.811 120.500 -0.042 0.000 2.073 121 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 121 R C 2.250 178.531 176.300 -0.032 0.000 1.134 121 R CA 1.805 57.882 56.100 -0.038 0.000 0.952 121 R CB -0.232 30.049 30.300 -0.033 0.000 0.850 121 R HN 0.110 nan 8.270 nan 0.000 0.433 122 K N 0.332 120.714 120.400 -0.029 0.000 2.009 122 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 122 K C 1.831 178.416 176.600 -0.025 0.000 1.049 122 K CA 2.215 58.486 56.287 -0.025 0.000 0.929 122 K CB -0.009 32.478 32.500 -0.022 0.000 0.714 122 K HN 0.383 nan 8.250 nan 0.000 0.440 123 E N -0.083 120.101 120.200 -0.027 0.000 2.106 123 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 123 E C 1.878 178.461 176.600 -0.028 0.000 0.984 123 E CA 1.178 57.562 56.400 -0.026 0.000 0.806 123 E CB -0.177 29.508 29.700 -0.027 0.000 0.750 123 E HN 0.311 nan 8.360 nan 0.000 0.458 124 N N 0.704 119.384 118.700 -0.033 0.000 2.080 124 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 124 N C 1.910 177.403 175.510 -0.029 0.000 1.036 124 N CA 0.839 53.868 53.050 -0.034 0.000 0.846 124 N CB -0.436 38.026 38.487 -0.042 0.000 1.015 124 N HN -0.054 nan 8.380 nan 0.000 0.423 125 V N 1.350 121.247 119.914 -0.028 0.000 2.332 125 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 125 V C 1.484 177.565 176.094 -0.022 0.000 1.055 125 V CA 1.731 64.016 62.300 -0.024 0.000 1.038 125 V CB -0.502 31.306 31.823 -0.025 0.000 0.651 125 V HN 0.275 nan 8.190 nan 0.000 0.450 126 D N 0.210 120.598 120.400 -0.022 0.000 2.178 126 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 126 D C 1.924 178.213 176.300 -0.018 0.000 0.980 126 D CA 1.473 55.462 54.000 -0.019 0.000 0.842 126 D CB -0.178 40.611 40.800 -0.018 0.000 0.948 126 D HN 0.471 nan 8.370 nan 0.000 0.472 127 A N -0.826 121.982 122.820 -0.020 0.000 2.259 127 A HA 0.439 4.759 4.320 -0.000 0.000 0.208 127 A C 1.746 179.319 177.584 -0.018 0.000 1.201 127 A CA 1.062 53.087 52.037 -0.019 0.000 0.824 127 A CB -0.151 18.836 19.000 -0.021 0.000 0.838 127 A HN 0.250 nan 8.150 nan 0.000 0.485 128 G N -0.081 108.708 108.800 -0.018 0.000 2.194 128 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 128 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 128 G C 0.124 175.014 174.900 -0.016 0.000 0.987 128 G CA 0.351 45.441 45.100 -0.016 0.000 0.635 128 G HN 1.059 nan 8.290 nan 0.000 0.520 129 E N 0.469 120.658 120.200 -0.019 0.000 2.415 129 E HA 0.522 4.872 4.350 -0.000 0.000 0.263 129 E C 0.283 176.874 176.600 -0.015 0.000 0.995 129 E CA 0.039 56.429 56.400 -0.018 0.000 0.915 129 E CB 0.434 30.120 29.700 -0.024 0.000 0.951 129 E HN 0.296 nan 8.360 nan 0.000 0.449 130 R N 2.560 123.055 120.500 -0.009 0.000 2.698 130 R HA 0.528 4.868 4.340 -0.000 0.000 0.275 130 R C -1.331 174.972 176.300 0.005 0.000 1.001 130 R CA -0.434 55.662 56.100 -0.007 0.000 0.896 130 R CB 1.918 32.211 30.300 -0.011 0.000 1.218 130 R HN 0.708 nan 8.270 nan 0.000 0.462 131 A N 3.983 126.806 122.820 0.004 0.000 2.522 131 A HA 0.178 4.498 4.320 -0.000 0.000 0.256 131 A C -0.249 177.360 177.584 0.041 0.000 1.086 131 A CA 0.152 52.203 52.037 0.024 0.000 0.763 131 A CB -0.114 18.892 19.000 0.011 0.000 1.024 131 A HN 0.423 nan 8.150 nan 0.000 0.502 132 K N 2.842 123.300 120.400 0.097 0.000 2.382 132 K HA 0.121 4.441 4.320 -0.000 0.000 0.275 132 K C 0.022 176.670 176.600 0.080 0.000 1.009 132 K CA 0.180 56.556 56.287 0.148 0.000 0.970 132 K CB 0.733 33.408 32.500 0.292 0.000 0.934 132 K HN 0.832 nan 8.250 nan 0.000 0.479 133 Q N 0.120 119.861 119.800 -0.098 0.000 2.301 133 Q HA 0.464 4.804 4.340 -0.000 0.000 0.267 133 Q C -0.805 174.667 176.000 -0.881 0.000 1.035 133 Q CA -0.692 54.899 55.803 -0.353 0.000 0.856 133 Q CB 2.059 30.689 28.738 -0.180 0.000 1.337 133 Q HN 0.742 nan 8.270 nan 0.000 0.450 134 A N 1.569 123.734 122.820 -1.091 0.000 2.332 134 A HA 0.314 4.634 4.320 -0.000 0.000 0.258 134 A C -0.777 176.563 177.584 -0.407 0.000 1.087 134 A CA -0.399 50.971 52.037 -1.111 0.000 0.802 134 A CB 0.252 18.927 19.000 -0.542 0.000 1.042 134 A HN 0.626 nan 8.150 nan 0.000 0.489 135 L N 1.520 122.658 121.223 -0.141 0.000 2.331 135 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 135 L C 0.670 177.638 176.870 0.163 0.000 1.106 135 L CA 0.340 55.195 54.840 0.025 0.000 0.824 135 L CB 0.672 42.756 42.059 0.041 0.000 1.142 135 L HN 0.804 nan 8.230 nan 0.000 0.443 136 A N 4.865 127.777 122.820 0.152 0.000 2.388 136 A HA 0.326 4.646 4.320 -0.000 0.000 0.257 136 A C -0.720 177.082 177.584 0.363 0.000 1.095 136 A CA -0.234 51.907 52.037 0.174 0.000 0.791 136 A CB -0.154 18.889 19.000 0.073 0.000 1.029 136 A HN 0.678 nan 8.150 nan 0.000 0.489 137 F N 2.520 122.473 119.950 0.005 0.000 2.307 137 F HA 0.374 4.901 4.527 0.000 0.000 0.369 137 F C 0.247 176.027 175.800 -0.033 0.000 1.076 137 F CA -0.422 57.429 58.000 -0.248 0.000 1.149 137 F CB 0.491 39.159 39.000 -0.554 0.000 1.410 137 F HN 0.756 nan 8.300 nan 0.000 0.481 138 E N 2.411 122.477 120.200 -0.223 0.000 2.561 138 E HA 0.263 4.613 4.350 -0.000 0.000 0.254 138 E C 0.833 177.141 176.600 -0.487 0.000 1.213 138 E CA -0.830 55.489 56.400 -0.136 0.000 0.995 138 E CB 0.653 30.345 29.700 -0.013 0.000 1.233 138 E HN 0.424 nan 8.360 nan 0.000 0.556 139 R N 0.559 120.865 120.500 -0.323 0.000 2.096 139 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 139 R C 1.876 178.004 176.300 -0.286 0.000 1.139 139 R CA 2.745 58.594 56.100 -0.418 0.000 0.952 139 R CB -1.276 28.980 30.300 -0.073 0.000 0.854 139 R HN 0.658 nan 8.270 nan 0.000 0.436 140 T N 1.257 115.704 114.554 -0.178 0.000 2.652 140 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 140 T C 1.288 175.883 174.700 -0.175 0.000 1.039 140 T CA 1.682 63.706 62.100 -0.126 0.000 1.153 140 T CB -0.529 68.309 68.868 -0.051 0.000 0.863 140 T HN 0.375 nan 8.240 nan 0.000 0.428 141 D N 0.641 120.891 120.400 -0.250 0.000 2.123 141 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 141 D C 1.855 177.881 176.300 -0.457 0.000 0.992 141 D CA 0.964 54.787 54.000 -0.295 0.000 0.833 141 D CB -0.403 40.093 40.800 -0.506 0.000 0.954 141 D HN 0.321 nan 8.370 nan 0.000 0.455 142 F N 2.512 121.925 119.950 -0.895 0.000 2.102 142 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 142 F C 1.775 177.412 175.800 -0.272 0.000 1.105 142 F CA 1.339 58.977 58.000 -0.604 0.000 1.239 142 F CB -0.351 38.220 39.000 -0.716 0.000 0.991 142 F HN -0.233 nan 8.300 nan 0.000 0.474 143 D N 0.085 120.235 120.400 -0.417 0.000 2.123 143 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 143 D C 2.277 178.410 176.300 -0.279 0.000 0.992 143 D CA 1.592 55.355 54.000 -0.396 0.000 0.833 143 D CB -0.462 40.209 40.800 -0.215 0.000 0.954 143 D HN 0.504 nan 8.370 nan 0.000 0.455 144 Q N 0.115 119.809 119.800 -0.176 0.000 2.016 144 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 144 Q C 2.475 178.431 176.000 -0.073 0.000 0.978 144 Q CA 0.833 56.581 55.803 -0.092 0.000 0.833 144 Q CB -0.161 28.562 28.738 -0.024 0.000 0.895 144 Q HN 0.132 nan 8.270 nan 0.000 0.427 145 V N 1.333 121.227 119.914 -0.033 0.000 2.255 145 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 145 V C 2.469 178.527 176.094 -0.060 0.000 1.051 145 V CA 2.327 64.653 62.300 0.042 0.000 1.018 145 V CB -0.651 31.286 31.823 0.190 0.000 0.641 145 V HN 0.356 nan 8.190 nan 0.000 0.445 146 R N 0.803 121.163 120.500 -0.233 0.000 2.097 146 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 146 R C 2.609 178.808 176.300 -0.169 0.000 1.135 146 R CA 2.413 58.340 56.100 -0.289 0.000 0.934 146 R CB -0.709 29.209 30.300 -0.637 0.000 0.846 146 R HN 0.623 nan 8.270 nan 0.000 0.431 147 S N -0.052 115.544 115.700 -0.173 0.000 2.407 147 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 147 S C 1.909 176.469 174.600 -0.065 0.000 1.036 147 S CA 1.625 59.761 58.200 -0.108 0.000 1.013 147 S CB -0.354 62.787 63.200 -0.099 0.000 0.820 147 S HN 0.426 nan 8.310 nan 0.000 0.476 148 L N -0.280 120.912 121.223 -0.052 0.000 2.121 148 L HA 0.257 4.597 4.340 -0.000 0.000 0.200 148 L C 2.815 179.679 176.870 -0.011 0.000 1.077 148 L CA 1.082 55.906 54.840 -0.026 0.000 0.766 148 L CB -0.311 41.739 42.059 -0.014 0.000 0.931 148 L HN 0.286 nan 8.230 nan 0.000 0.452 149 M N -0.762 118.837 119.600 -0.001 0.000 2.557 149 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 149 M C 1.897 178.206 176.300 0.015 0.000 1.086 149 M CA 0.917 56.228 55.300 0.018 0.000 1.096 149 M CB -0.234 32.389 32.600 0.038 0.000 1.424 149 M HN 0.177 nan 8.290 nan 0.000 0.488 150 E N 1.255 121.449 120.200 -0.009 0.000 2.147 150 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 150 E C 0.973 177.579 176.600 0.010 0.000 1.005 150 E CA 1.184 57.580 56.400 -0.007 0.000 0.810 150 E CB 0.052 29.731 29.700 -0.035 0.000 0.736 150 E HN 0.584 nan 8.360 nan 0.000 0.460 151 N N 0.303 119.006 118.700 0.006 0.000 2.383 151 N HA -0.040 4.700 4.740 -0.000 0.000 0.192 151 N C 0.217 175.740 175.510 0.021 0.000 1.141 151 N CA 0.116 53.172 53.050 0.011 0.000 0.851 151 N CB 0.567 39.057 38.487 0.004 0.000 0.976 151 N HN -0.073 nan 8.380 nan 0.000 0.465 152 S N 0.368 116.087 115.700 0.031 0.000 2.610 152 S HA 0.177 4.647 4.470 -0.000 0.000 0.273 152 S C 0.423 175.053 174.600 0.050 0.000 1.274 152 S CA -0.450 57.773 58.200 0.039 0.000 1.023 152 S CB 1.394 64.621 63.200 0.045 0.000 0.962 152 S HN 0.022 nan 8.310 nan 0.000 0.523 153 D N 1.374 121.804 120.400 0.049 0.000 2.454 153 D HA 0.130 4.770 4.640 -0.000 0.000 0.214 153 D C 0.286 176.627 176.300 0.068 0.000 1.088 153 D CA 0.024 54.056 54.000 0.054 0.000 0.855 153 D CB 0.106 40.930 40.800 0.039 0.000 1.025 153 D HN 0.477 nan 8.370 nan 0.000 0.502 154 R N 0.915 121.455 120.500 0.067 0.000 2.537 154 R HA -0.038 4.302 4.340 -0.000 0.000 0.281 154 R C 1.300 177.670 176.300 0.117 0.000 0.988 154 R CA -0.211 55.936 56.100 0.078 0.000 1.077 154 R CB 0.659 30.998 30.300 0.066 0.000 0.932 154 R HN 0.086 nan 8.270 nan 0.000 0.409 155 C N 2.622 122.004 119.300 0.137 0.000 2.413 155 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 155 C C 2.688 177.829 174.990 0.252 0.000 1.236 155 C CA 0.832 59.987 59.018 0.227 0.000 1.735 155 C CB -0.583 27.288 27.740 0.217 0.000 2.031 155 C HN 0.787 nan 8.230 nan 0.000 0.474 156 Q N 0.359 120.256 119.800 0.161 0.000 2.118 156 Q HA -0.228 4.112 4.340 -0.000 0.000 0.211 156 Q C 1.750 177.787 176.000 0.061 0.000 0.998 156 Q CA 2.335 58.195 55.803 0.095 0.000 0.872 156 Q CB -0.507 28.269 28.738 0.063 0.000 0.925 156 Q HN 0.697 nan 8.270 nan 0.000 0.414 157 D N -0.330 120.117 120.400 0.080 0.000 2.123 157 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 157 D C 2.065 178.419 176.300 0.090 0.000 0.976 157 D CA 0.685 54.726 54.000 0.068 0.000 0.831 157 D CB -0.287 40.553 40.800 0.066 0.000 0.974 157 D HN 0.302 nan 8.370 nan 0.000 0.469 158 I N 0.889 121.548 120.570 0.149 0.000 2.335 158 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 158 I C 2.606 178.849 176.117 0.211 0.000 1.129 158 I CA 0.880 62.304 61.300 0.207 0.000 1.402 158 I CB -0.117 38.051 38.000 0.280 0.000 1.069 158 I HN -0.066 nan 8.210 nan 0.000 0.424 159 R N 1.102 121.661 120.500 0.097 0.000 2.055 159 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 159 R C 2.168 178.357 176.300 -0.186 0.000 1.143 159 R CA 1.669 57.545 56.100 -0.374 0.000 0.945 159 R CB -0.183 29.574 30.300 -0.904 0.000 0.841 159 R HN 0.254 nan 8.270 nan 0.000 0.429 160 N N 1.191 119.812 118.700 -0.131 0.000 2.132 160 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 160 N C 1.593 177.105 175.510 0.003 0.000 1.015 160 N CA 1.168 54.171 53.050 -0.079 0.000 0.864 160 N CB -0.382 38.075 38.487 -0.050 0.000 1.006 160 N HN 0.198 nan 8.380 nan 0.000 0.430 161 L N 0.485 121.736 121.223 0.047 0.000 2.109 161 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 161 L C 1.978 178.929 176.870 0.136 0.000 1.086 161 L CA 1.335 56.236 54.840 0.103 0.000 0.760 161 L CB -0.882 41.240 42.059 0.105 0.000 0.910 161 L HN 0.137 nan 8.230 nan 0.000 0.437 162 A N -1.102 121.800 122.820 0.136 0.000 1.969 162 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 162 A C 2.195 179.883 177.584 0.174 0.000 1.169 162 A CA 1.559 53.715 52.037 0.197 0.000 0.635 162 A CB -0.998 18.155 19.000 0.255 0.000 0.810 162 A HN 0.557 nan 8.150 nan 0.000 0.445 163 F N 0.652 120.516 119.950 -0.144 0.000 2.128 163 F HA -0.045 4.482 4.527 0.000 0.000 0.295 163 F C 1.769 177.332 175.800 -0.396 0.000 1.100 163 F CA 1.499 59.196 58.000 -0.505 0.000 1.260 163 F CB -0.430 37.998 39.000 -0.953 0.000 1.009 163 F HN 0.114 nan 8.300 nan 0.000 0.476 164 L N 0.492 121.318 121.223 -0.662 0.000 2.079 164 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 164 L C 2.835 179.413 176.870 -0.486 0.000 1.081 164 L CA 1.407 55.776 54.840 -0.786 0.000 0.752 164 L CB -1.662 40.159 42.059 -0.397 0.000 0.896 164 L HN 0.398 nan 8.230 nan 0.000 0.433 165 G N 0.207 108.873 108.800 -0.223 0.000 2.418 165 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 165 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 165 G C 1.609 176.351 174.900 -0.263 0.000 1.158 165 G CA 0.740 45.658 45.100 -0.303 0.000 0.771 165 G HN 0.282 nan 8.290 nan 0.000 0.545 166 I N 1.236 121.686 120.570 -0.199 0.000 2.252 166 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 166 I C 3.302 179.272 176.117 -0.245 0.000 1.102 166 I CA 0.836 62.050 61.300 -0.142 0.000 1.385 166 I CB -0.199 37.797 38.000 -0.007 0.000 1.064 166 I HN 0.254 nan 8.210 nan 0.000 0.414 167 A N 0.415 122.957 122.820 -0.465 0.000 1.859 167 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 167 A C 2.294 179.754 177.584 -0.206 0.000 1.198 167 A CA 2.029 53.823 52.037 -0.404 0.000 0.629 167 A CB -1.245 17.355 19.000 -0.666 0.000 0.830 167 A HN 0.502 nan 8.150 nan 0.000 0.446 168 Y N 0.657 120.776 120.300 -0.301 0.000 2.089 168 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 168 Y C 2.324 178.108 175.900 -0.194 0.000 1.139 168 Y CA 2.173 60.145 58.100 -0.212 0.000 1.123 168 Y CB -0.749 37.501 38.460 -0.351 0.000 0.980 168 Y HN 0.505 nan 8.280 nan 0.000 0.493 169 N N -1.437 117.122 118.700 -0.234 0.000 2.094 169 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 169 N C 1.661 177.047 175.510 -0.206 0.000 1.023 169 N CA 2.100 55.028 53.050 -0.202 0.000 0.857 169 N CB -0.203 38.234 38.487 -0.082 0.000 1.013 169 N HN 0.585 nan 8.380 nan 0.000 0.426 170 T N -2.256 112.194 114.554 -0.174 0.000 3.040 170 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 170 T C 0.977 175.578 174.700 -0.165 0.000 1.064 170 T CA 0.324 62.339 62.100 -0.142 0.000 1.110 170 T CB 0.120 68.930 68.868 -0.097 0.000 0.921 170 T HN 0.181 nan 8.240 nan 0.000 0.480 171 L N -0.312 120.802 121.223 -0.181 0.000 4.291 171 L HA -0.103 4.237 4.340 -0.000 0.000 0.413 171 L C 0.092 176.856 176.870 -0.176 0.000 1.162 171 L CA 0.308 55.047 54.840 -0.169 0.000 0.961 171 L CB -2.368 39.578 42.059 -0.188 0.000 2.095 171 L HN 0.431 nan 8.230 nan 0.000 0.838 172 L N 0.171 121.315 121.223 -0.133 0.000 2.367 172 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 172 L C 1.376 178.210 176.870 -0.060 0.000 1.129 172 L CA -0.234 54.543 54.840 -0.105 0.000 0.839 172 L CB 0.682 42.704 42.059 -0.062 0.000 1.133 172 L HN 0.143 nan 8.230 nan 0.000 0.453 173 R N 2.139 122.604 120.500 -0.057 0.000 2.697 173 R HA -0.051 4.289 4.340 -0.000 0.000 0.265 173 R C 1.590 177.908 176.300 0.030 0.000 1.009 173 R CA 0.141 56.233 56.100 -0.013 0.000 1.099 173 R CB 0.364 30.654 30.300 -0.016 0.000 0.965 173 R HN 0.648 nan 8.270 nan 0.000 0.428 174 I N -0.111 120.496 120.570 0.061 0.000 2.264 174 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 174 I C 1.796 177.949 176.117 0.060 0.000 1.111 174 I CA 1.806 63.176 61.300 0.117 0.000 1.382 174 I CB -0.539 37.536 38.000 0.125 0.000 1.060 174 I HN 0.600 nan 8.210 nan 0.000 0.418 175 A N 1.310 124.148 122.820 0.031 0.000 1.969 175 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 175 A C 2.224 179.823 177.584 0.024 0.000 1.169 175 A CA 1.636 53.687 52.037 0.024 0.000 0.635 175 A CB -0.584 18.441 19.000 0.042 0.000 0.810 175 A HN 0.627 nan 8.150 nan 0.000 0.445 176 E N -0.332 119.885 120.200 0.028 0.000 2.152 176 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 176 E C 1.767 178.403 176.600 0.060 0.000 0.983 176 E CA 0.990 57.407 56.400 0.029 0.000 0.818 176 E CB -0.219 29.482 29.700 0.001 0.000 0.758 176 E HN 0.718 nan 8.360 nan 0.000 0.467 177 I N 1.263 121.884 120.570 0.085 0.000 2.233 177 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 177 I C 2.513 178.733 176.117 0.172 0.000 1.093 177 I CA 0.795 62.190 61.300 0.158 0.000 1.380 177 I CB -0.279 37.838 38.000 0.195 0.000 1.067 177 I HN 0.028 nan 8.210 nan 0.000 0.413 178 A N 0.434 123.295 122.820 0.069 0.000 2.131 178 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 178 A C 2.358 179.873 177.584 -0.116 0.000 1.158 178 A CA 1.358 53.387 52.037 -0.013 0.000 0.665 178 A CB -0.557 18.393 19.000 -0.084 0.000 0.795 178 A HN 0.332 nan 8.150 nan 0.000 0.460 179 R N -0.720 119.758 120.500 -0.037 0.000 2.254 179 R HA 0.217 4.557 4.340 -0.000 0.000 0.195 179 R C -0.040 176.355 176.300 0.159 0.000 0.957 179 R CA -0.146 55.934 56.100 -0.034 0.000 1.024 179 R CB -0.104 30.215 30.300 0.031 0.000 0.952 179 R HN 0.503 nan 8.270 nan 0.000 0.484 180 I N 2.566 123.247 120.570 0.185 0.000 2.826 180 I HA -0.130 4.040 4.170 -0.000 0.000 0.295 180 I C 0.408 176.708 176.117 0.305 0.000 1.213 180 I CA 0.972 62.407 61.300 0.225 0.000 1.436 180 I CB 0.093 38.221 38.000 0.214 0.000 1.348 180 I HN -0.023 nan 8.210 nan 0.000 0.570 181 R N 4.280 124.921 120.500 0.234 0.000 2.664 181 R HA 0.350 4.690 4.340 -0.000 0.000 0.286 181 R C 0.911 177.263 176.300 0.086 0.000 0.967 181 R CA -0.825 55.374 56.100 0.164 0.000 0.933 181 R CB 2.084 32.435 30.300 0.084 0.000 1.146 181 R HN 0.424 nan 8.270 nan 0.000 0.468 182 V N 3.103 123.041 119.914 0.040 0.000 2.282 182 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 182 V C 2.384 178.486 176.094 0.013 0.000 1.057 182 V CA 2.277 64.586 62.300 0.015 0.000 1.032 182 V CB -0.653 31.160 31.823 -0.017 0.000 0.645 182 V HN 0.813 nan 8.190 nan 0.000 0.447 183 K N 0.146 120.547 120.400 0.002 0.000 2.281 183 K HA -0.238 4.082 4.320 -0.000 0.000 0.203 183 K C 1.085 177.693 176.600 0.013 0.000 1.046 183 K CA 1.999 58.284 56.287 -0.003 0.000 0.938 183 K CB -0.526 31.964 32.500 -0.016 0.000 0.737 183 K HN 0.402 nan 8.250 nan 0.000 0.458 184 D N 1.219 121.645 120.400 0.044 0.000 2.352 184 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 184 D C 0.330 176.677 176.300 0.079 0.000 1.055 184 D CA 0.449 54.496 54.000 0.077 0.000 0.891 184 D CB 0.063 40.941 40.800 0.129 0.000 0.897 184 D HN 0.322 nan 8.370 nan 0.000 0.529 185 I N 1.423 122.023 120.570 0.050 0.000 2.313 185 I HA 0.068 4.238 4.170 -0.000 0.000 0.286 185 I C 0.896 177.032 176.117 0.032 0.000 1.091 185 I CA -0.340 60.987 61.300 0.047 0.000 1.216 185 I CB 0.725 38.747 38.000 0.037 0.000 1.434 185 I HN -0.163 nan 8.210 nan 0.000 0.487 186 S N 7.248 122.971 115.700 0.038 0.000 2.671 186 S HA 0.593 5.063 4.470 -0.000 0.000 0.272 186 S C -0.065 174.551 174.600 0.028 0.000 1.174 186 S CA -0.305 57.910 58.200 0.026 0.000 1.004 186 S CB 2.236 65.452 63.200 0.027 0.000 1.077 186 S HN 0.699 nan 8.310 nan 0.000 0.553 187 R N -1.131 119.382 120.500 0.022 0.000 2.855 187 R HA 0.557 4.897 4.340 -0.000 0.000 0.266 187 R C -0.898 175.415 176.300 0.021 0.000 1.034 187 R CA -0.447 55.667 56.100 0.023 0.000 0.944 187 R CB 1.906 32.217 30.300 0.018 0.000 1.219 187 R HN 0.926 nan 8.270 nan 0.000 0.474 188 T N -2.372 112.195 114.554 0.021 0.000 2.940 188 T HA 0.231 4.581 4.350 -0.000 0.000 0.288 188 T C 0.288 174.998 174.700 0.016 0.000 1.045 188 T CA -0.724 61.387 62.100 0.019 0.000 1.018 188 T CB 1.398 70.278 68.868 0.021 0.000 1.151 188 T HN 0.465 nan 8.240 nan 0.000 0.529 189 D N 0.703 121.112 120.400 0.014 0.000 2.351 189 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 189 D C 1.940 178.248 176.300 0.014 0.000 0.968 189 D CA 1.117 55.125 54.000 0.013 0.000 0.899 189 D CB -0.382 40.425 40.800 0.011 0.000 0.907 189 D HN 0.811 nan 8.370 nan 0.000 0.514 190 G N -0.505 108.305 108.800 0.017 0.000 2.551 190 G HA2 0.170 4.130 3.960 -0.000 0.000 0.216 190 G HA3 0.170 4.130 3.960 -0.000 0.000 0.216 190 G C 1.263 176.175 174.900 0.020 0.000 1.137 190 G CA 0.657 45.768 45.100 0.018 0.000 0.798 190 G HN 0.409 nan 8.290 nan 0.000 0.536 191 G N -0.788 108.025 108.800 0.021 0.000 2.201 191 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.212 191 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.212 191 G C 0.435 175.352 174.900 0.028 0.000 0.994 191 G CA -0.044 45.069 45.100 0.022 0.000 0.644 191 G HN 0.548 nan 8.290 nan 0.000 0.508 192 R N 0.673 121.191 120.500 0.029 0.000 2.401 192 R HA 0.536 4.876 4.340 -0.000 0.000 0.299 192 R C 1.185 177.506 176.300 0.035 0.000 1.064 192 R CA -0.195 55.925 56.100 0.034 0.000 1.000 192 R CB 0.272 30.591 30.300 0.032 0.000 0.973 192 R HN 0.352 nan 8.270 nan 0.000 0.438 193 M N 3.222 122.846 119.600 0.041 0.000 2.232 193 M HA 0.151 4.631 4.480 -0.000 0.000 0.321 193 M C -0.384 175.941 176.300 0.042 0.000 1.101 193 M CA 0.628 55.953 55.300 0.042 0.000 1.181 193 M CB 0.565 33.197 32.600 0.052 0.000 1.432 193 M HN 0.434 nan 8.290 nan 0.000 0.457 194 L N 2.902 124.152 121.223 0.044 0.000 2.422 194 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 194 L C -1.514 175.392 176.870 0.060 0.000 0.984 194 L CA -0.693 54.175 54.840 0.047 0.000 0.819 194 L CB 2.448 44.533 42.059 0.044 0.000 1.330 194 L HN 0.637 nan 8.230 nan 0.000 0.410 195 I N 1.266 121.876 120.570 0.066 0.000 2.533 195 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 195 I C -0.960 175.218 176.117 0.102 0.000 1.056 195 I CA -0.605 60.747 61.300 0.086 0.000 1.057 195 I CB 2.143 40.189 38.000 0.077 0.000 1.240 195 I HN 0.500 nan 8.210 nan 0.000 0.423 196 H N 5.777 124.865 119.070 0.030 0.000 2.517 196 H HA 0.638 5.194 4.556 -0.000 0.000 0.317 196 H C -1.246 174.101 175.328 0.032 0.000 1.080 196 H CA -0.209 55.854 56.048 0.025 0.000 1.301 196 H CB 1.041 30.817 29.762 0.023 0.000 1.425 196 H HN 0.398 nan 8.280 nan 0.000 0.471 197 I N 5.083 125.446 120.570 -0.346 0.000 2.355 197 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 197 I C 0.954 176.903 176.117 -0.279 0.000 0.999 197 I CA -0.046 61.141 61.300 -0.188 0.000 1.163 197 I CB 1.724 39.650 38.000 -0.124 0.000 1.316 197 I HN 0.776 nan 8.210 nan 0.000 0.454 208 G N -1.370 107.489 108.800 0.099 0.000 2.451 208 G HA2 0.519 4.479 3.960 -0.000 0.000 0.083 208 G HA3 0.519 4.479 3.960 -0.000 0.000 0.083 208 G C -0.842 173.957 174.900 -0.167 0.000 1.107 208 G CA 0.553 45.581 45.100 -0.120 0.000 1.117 208 G HN 1.875 nan 8.290 nan 0.000 0.454 209 V N 0.205 119.900 119.914 -0.364 0.000 2.969 209 V HA 0.754 4.873 4.120 -0.000 0.000 0.304 209 V C -1.807 174.174 176.094 -0.187 0.000 1.192 209 V CA -0.652 61.532 62.300 -0.193 0.000 0.962 209 V CB 2.037 33.774 31.823 -0.144 0.000 1.045 209 V HN 0.743 nan 8.190 nan 0.000 0.428 210 E N 3.546 123.720 120.200 -0.043 0.000 2.156 210 E HA 0.520 4.870 4.350 -0.000 0.000 0.279 210 E C -1.131 175.464 176.600 -0.008 0.000 0.965 210 E CA -0.616 55.794 56.400 0.016 0.000 0.789 210 E CB 1.967 31.706 29.700 0.065 0.000 1.098 210 E HN 0.566 nan 8.360 nan 0.000 0.397 211 K N 1.072 121.471 120.400 -0.003 0.000 2.394 211 K HA 0.488 4.808 4.320 -0.000 0.000 0.260 211 K C -0.979 175.625 176.600 0.008 0.000 0.967 211 K CA -0.403 55.877 56.287 -0.012 0.000 0.855 211 K CB 1.667 34.151 32.500 -0.026 0.000 1.101 211 K HN 0.506 nan 8.250 nan 0.000 0.433 212 A N 5.013 127.835 122.820 0.005 0.000 2.289 212 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 212 A C -0.516 177.077 177.584 0.014 0.000 1.208 212 A CA -0.641 51.405 52.037 0.016 0.000 0.845 212 A CB 0.069 19.078 19.000 0.016 0.000 1.125 212 A HN 0.716 nan 8.150 nan 0.000 0.517 213 L N 2.561 123.800 121.223 0.027 0.000 2.375 213 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 213 L C 1.293 178.189 176.870 0.044 0.000 1.107 213 L CA -0.527 54.334 54.840 0.035 0.000 0.806 213 L CB 1.297 43.386 42.059 0.051 0.000 1.146 213 L HN 0.920 nan 8.230 nan 0.000 0.447 214 S N 1.726 117.459 115.700 0.055 0.000 2.617 214 S HA 0.169 4.639 4.470 -0.000 0.000 0.255 214 S C 1.087 175.727 174.600 0.068 0.000 1.318 214 S CA -0.531 57.707 58.200 0.064 0.000 0.978 214 S CB 0.603 63.854 63.200 0.085 0.000 0.961 214 S HN 0.580 nan 8.310 nan 0.000 0.582 215 L N 0.702 121.964 121.223 0.064 0.000 2.093 215 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 215 L C 2.835 179.748 176.870 0.072 0.000 1.085 215 L CA 1.437 56.312 54.840 0.059 0.000 0.755 215 L CB -1.229 40.859 42.059 0.049 0.000 0.904 215 L HN 0.990 nan 8.230 nan 0.000 0.435 216 G N -0.749 108.104 108.800 0.088 0.000 2.402 216 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 216 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 216 G C 1.532 176.514 174.900 0.137 0.000 1.162 216 G CA 0.805 45.968 45.100 0.105 0.000 0.777 216 G HN 0.201 nan 8.290 nan 0.000 0.539 217 V N 1.887 121.894 119.914 0.155 0.000 2.548 217 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 217 V C 3.267 179.440 176.094 0.132 0.000 1.055 217 V CA 2.202 64.603 62.300 0.168 0.000 1.065 217 V CB -0.853 31.048 31.823 0.130 0.000 0.681 217 V HN 0.622 nan 8.190 nan 0.000 0.462 218 T N -2.068 112.548 114.554 0.103 0.000 2.803 218 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 218 T C 1.913 176.669 174.700 0.093 0.000 1.052 218 T CA 1.171 63.325 62.100 0.089 0.000 1.136 218 T CB -0.234 68.674 68.868 0.068 0.000 0.864 218 T HN 0.266 nan 8.240 nan 0.000 0.467 219 K N 0.861 121.316 120.400 0.092 0.000 2.062 219 K HA 0.177 4.497 4.320 -0.000 0.000 0.205 219 K C 2.363 179.029 176.600 0.110 0.000 1.051 219 K CA 0.689 57.028 56.287 0.086 0.000 0.941 219 K CB -0.554 31.990 32.500 0.072 0.000 0.719 219 K HN 0.412 nan 8.250 nan 0.000 0.440 220 L N 0.622 121.925 121.223 0.135 0.000 2.012 220 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 220 L C 2.374 179.368 176.870 0.206 0.000 1.073 220 L CA 1.055 55.995 54.840 0.166 0.000 0.748 220 L CB -0.444 41.731 42.059 0.193 0.000 0.891 220 L HN -0.071 nan 8.230 nan 0.000 0.431 221 V N -0.548 119.484 119.914 0.196 0.000 2.427 221 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 221 V C 2.303 178.512 176.094 0.191 0.000 1.051 221 V CA 1.518 63.953 62.300 0.226 0.000 1.048 221 V CB -0.428 31.498 31.823 0.172 0.000 0.666 221 V HN 0.436 nan 8.190 nan 0.000 0.456 222 E N 0.050 120.325 120.200 0.126 0.000 2.077 222 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 222 E C 2.435 179.079 176.600 0.073 0.000 0.989 222 E CA 1.397 57.843 56.400 0.076 0.000 0.800 222 E CB -0.174 29.561 29.700 0.059 0.000 0.746 222 E HN 0.450 nan 8.360 nan 0.000 0.452 223 R N 0.469 121.036 120.500 0.112 0.000 2.120 223 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 223 R C 2.196 178.586 176.300 0.151 0.000 1.123 223 R CA 1.463 57.630 56.100 0.111 0.000 0.975 223 R CB -0.257 30.119 30.300 0.126 0.000 0.866 223 R HN 0.426 nan 8.270 nan 0.000 0.446 224 W N 0.667 121.988 121.300 0.035 0.000 2.523 224 W HA -0.055 4.605 4.660 -0.000 0.000 0.278 224 W C 1.189 177.702 176.519 -0.010 0.000 1.236 224 W CA 0.496 57.859 57.345 0.031 0.000 1.306 224 W CB -0.080 29.418 29.460 0.063 0.000 1.101 224 W HN 0.064 nan 8.180 nan 0.000 0.577 225 I N 1.576 122.007 120.570 -0.230 0.000 2.315 225 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 225 I C 2.685 178.612 176.117 -0.318 0.000 1.117 225 I CA 1.855 62.932 61.300 -0.371 0.000 1.404 225 I CB -0.534 37.386 38.000 -0.133 0.000 1.071 225 I HN -0.032 nan 8.210 nan 0.000 0.419 226 S N -0.224 115.367 115.700 -0.181 0.000 2.562 226 S HA 0.034 4.504 4.470 -0.000 0.000 0.221 226 S C 1.462 175.974 174.600 -0.147 0.000 0.975 226 S CA 0.296 58.416 58.200 -0.134 0.000 0.918 226 S CB 0.155 63.319 63.200 -0.061 0.000 0.772 226 S HN 0.214 nan 8.310 nan 0.000 0.531 227 V N 1.702 121.492 119.914 -0.206 0.000 3.578 227 V HA 0.218 4.338 4.120 -0.000 0.000 0.290 227 V C 1.867 177.798 176.094 -0.271 0.000 1.376 227 V CA 0.894 63.098 62.300 -0.160 0.000 1.083 227 V CB 0.461 32.263 31.823 -0.036 0.000 0.911 227 V HN 0.707 nan 8.190 nan 0.000 0.433 228 S N -1.021 114.383 115.700 -0.494 0.000 2.575 228 S HA 0.339 4.809 4.470 -0.000 0.000 0.230 228 S C 1.533 175.924 174.600 -0.348 0.000 1.062 228 S CA 0.582 58.460 58.200 -0.537 0.000 0.913 228 S CB 0.882 63.395 63.200 -1.145 0.000 0.837 228 S HN 1.087 nan 8.310 nan 0.000 0.487 229 G N 1.890 110.494 108.800 -0.326 0.000 2.298 229 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 229 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 229 G C 0.628 175.412 174.900 -0.194 0.000 1.075 229 G CA 0.381 45.356 45.100 -0.209 0.000 0.960 229 G HN 1.328 nan 8.290 nan 0.000 0.502 230 V N -3.279 116.485 119.914 -0.250 0.000 2.788 230 V HA 0.408 4.528 4.120 -0.000 0.000 0.251 230 V C 2.687 178.712 176.094 -0.114 0.000 1.068 230 V CA 1.914 64.115 62.300 -0.164 0.000 1.090 230 V CB -0.406 31.321 31.823 -0.160 0.000 0.710 230 V HN 1.401 nan 8.190 nan 0.000 0.467 231 A N 0.336 123.079 122.820 -0.127 0.000 2.248 231 A HA -0.104 4.216 4.320 -0.000 0.000 0.210 231 A C 1.590 179.131 177.584 -0.073 0.000 1.174 231 A CA 1.275 53.260 52.037 -0.088 0.000 0.750 231 A CB -0.769 18.179 19.000 -0.086 0.000 0.780 231 A HN 0.521 nan 8.150 nan 0.000 0.478 232 D N 0.053 120.406 120.400 -0.078 0.000 2.392 232 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 232 D C -0.238 176.030 176.300 -0.054 0.000 1.003 232 D CA 0.991 54.953 54.000 -0.062 0.000 0.917 232 D CB 0.144 40.906 40.800 -0.063 0.000 0.890 232 D HN 0.456 nan 8.370 nan 0.000 0.532 233 D N -1.575 118.791 120.400 -0.057 0.000 2.312 233 D HA 0.095 4.735 4.640 -0.000 0.000 0.229 233 D C -2.260 174.004 176.300 -0.060 0.000 1.337 233 D CA -1.439 52.528 54.000 -0.055 0.000 0.964 233 D CB 1.312 42.078 40.800 -0.057 0.000 1.456 233 D HN -0.262 nan 8.370 nan 0.000 0.547 234 P HA -0.117 nan 4.420 nan 0.000 0.220 234 P C 0.661 177.924 177.300 -0.061 0.000 1.142 234 P CA 0.859 63.930 63.100 -0.047 0.000 0.801 234 P CB 0.240 31.917 31.700 -0.038 0.000 0.764 235 N N -1.418 117.232 118.700 -0.083 0.000 2.314 235 N HA 0.036 4.776 4.740 -0.000 0.000 0.200 235 N C 0.261 175.646 175.510 -0.209 0.000 1.135 235 N CA 0.184 53.159 53.050 -0.124 0.000 0.835 235 N CB -0.263 38.159 38.487 -0.109 0.000 0.989 235 N HN 0.167 nan 8.380 nan 0.000 0.478 236 N N 0.305 118.910 118.700 -0.159 0.000 2.493 236 N HA 0.122 4.862 4.740 -0.000 0.000 0.275 236 N C -0.627 174.805 175.510 -0.129 0.000 1.186 236 N CA -0.129 52.822 53.050 -0.165 0.000 0.978 236 N CB 0.540 38.986 38.487 -0.069 0.000 1.184 236 N HN -0.051 nan 8.380 nan 0.000 0.487 237 Y N 1.330 121.657 120.300 0.045 0.000 2.319 237 Y HA 0.051 4.601 4.550 -0.000 0.000 0.328 237 Y C 1.350 177.291 175.900 0.067 0.000 1.133 237 Y CA -0.465 57.677 58.100 0.069 0.000 1.265 237 Y CB 0.676 39.193 38.460 0.095 0.000 1.218 237 Y HN 0.398 nan 8.280 nan 0.000 0.508 238 L N 2.606 123.960 121.223 0.218 0.000 2.012 238 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 238 L C 0.020 176.904 176.870 0.024 0.000 1.073 238 L CA 1.679 56.537 54.840 0.029 0.000 0.748 238 L CB -0.641 41.338 42.059 -0.133 0.000 0.891 238 L HN 0.408 nan 8.230 nan 0.000 0.431 239 F N -0.196 119.940 119.950 0.311 0.000 2.404 239 F HA 0.455 4.982 4.527 -0.000 0.000 0.339 239 F C 0.662 176.596 175.800 0.224 0.000 1.105 239 F CA -0.646 57.489 58.000 0.224 0.000 1.087 239 F CB 0.765 39.745 39.000 -0.033 0.000 1.143 239 F HN 0.202 nan 8.300 nan 0.000 0.491 240 C N 2.178 121.752 119.300 0.457 0.000 3.236 240 C HA 0.815 5.275 4.460 -0.000 0.000 0.312 240 C C -0.382 174.763 174.990 0.258 0.000 1.374 240 C CA -1.576 57.631 59.018 0.315 0.000 1.455 240 C CB 1.856 29.777 27.740 0.302 0.000 1.834 240 C HN 0.983 nan 8.230 nan 0.000 0.460 241 R N 1.153 121.753 120.500 0.167 0.000 2.738 241 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 241 R C -1.185 175.214 176.300 0.165 0.000 1.062 241 R CA -0.342 55.830 56.100 0.120 0.000 1.158 241 R CB 0.210 30.555 30.300 0.076 0.000 1.046 241 R HN 0.588 nan 8.270 nan 0.000 0.493 242 V N 3.253 123.247 119.914 0.134 0.000 2.447 242 V HA 0.268 4.388 4.120 -0.000 0.000 0.292 242 V C 0.108 176.257 176.094 0.090 0.000 1.021 242 V CA -1.006 61.383 62.300 0.149 0.000 0.850 242 V CB 1.408 33.350 31.823 0.198 0.000 1.005 242 V HN 0.741 nan 8.190 nan 0.000 0.426 243 R N 3.381 123.926 120.500 0.075 0.000 2.801 243 R HA 0.148 4.488 4.340 -0.000 0.000 0.273 243 R C 1.476 177.805 176.300 0.049 0.000 1.080 243 R CA -0.421 55.711 56.100 0.053 0.000 1.197 243 R CB 0.608 30.934 30.300 0.044 0.000 1.109 243 R HN 0.828 nan 8.270 nan 0.000 0.535 244 K N 0.642 121.064 120.400 0.037 0.000 2.281 244 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 244 K C 0.826 177.447 176.600 0.035 0.000 1.046 244 K CA 1.800 58.108 56.287 0.034 0.000 0.938 244 K CB -0.180 32.336 32.500 0.026 0.000 0.737 244 K HN 0.579 nan 8.250 nan 0.000 0.458 245 N N 0.709 119.430 118.700 0.035 0.000 2.346 245 N HA 0.043 4.783 4.740 -0.000 0.000 0.225 245 N C 0.382 175.915 175.510 0.039 0.000 1.144 245 N CA 0.486 53.555 53.050 0.032 0.000 0.837 245 N CB 0.342 38.844 38.487 0.026 0.000 1.069 245 N HN 0.396 nan 8.380 nan 0.000 0.487 246 G N 0.004 108.835 108.800 0.051 0.000 2.323 246 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 246 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 246 G C -0.541 174.397 174.900 0.063 0.000 1.040 246 G CA 0.454 45.592 45.100 0.064 0.000 0.942 246 G HN 0.324 nan 8.290 nan 0.000 0.506 247 V N 0.091 120.041 119.914 0.061 0.000 2.444 247 V HA 0.773 4.893 4.120 -0.000 0.000 0.294 247 V C 0.746 176.880 176.094 0.067 0.000 1.022 247 V CA -0.663 61.666 62.300 0.047 0.000 0.850 247 V CB 1.416 33.257 31.823 0.030 0.000 0.992 247 V HN 1.101 nan 8.190 nan 0.000 0.426 248 A N 3.737 126.591 122.820 0.057 0.000 2.425 248 A HA 0.698 5.018 4.320 -0.000 0.000 0.242 248 A C 0.609 178.230 177.584 0.061 0.000 1.077 248 A CA 0.382 52.470 52.037 0.086 0.000 0.781 248 A CB 0.493 19.482 19.000 -0.019 0.000 1.020 248 A HN 1.621 nan 8.150 nan 0.000 0.494 249 A N 3.321 126.198 122.820 0.095 0.000 2.978 249 A HA 0.623 4.943 4.320 -0.000 0.000 0.341 249 A C -2.603 175.033 177.584 0.086 0.000 1.105 249 A CA -1.406 50.673 52.037 0.072 0.000 0.819 249 A CB -0.071 18.973 19.000 0.073 0.000 1.080 249 A HN 0.610 nan 8.150 nan 0.000 0.476 250 P HA 0.336 nan 4.420 nan 0.000 0.269 250 P C -0.045 177.293 177.300 0.064 0.000 1.215 250 P CA 0.230 63.370 63.100 0.067 0.000 0.780 250 P CB 1.247 32.951 31.700 0.006 0.000 0.898 251 S N -0.190 115.562 115.700 0.086 0.000 2.537 251 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 251 S C -0.157 174.445 174.600 0.003 0.000 1.148 251 S CA -0.121 58.118 58.200 0.066 0.000 0.868 251 S CB 0.911 64.182 63.200 0.119 0.000 1.115 251 S HN 0.395 nan 8.310 nan 0.000 0.461 252 A N 2.144 124.901 122.820 -0.105 0.000 2.390 252 A HA 0.295 4.615 4.320 -0.000 0.000 0.232 252 A C 1.539 178.940 177.584 -0.305 0.000 1.233 252 A CA 1.000 52.836 52.037 -0.336 0.000 0.907 252 A CB -0.399 18.464 19.000 -0.228 0.000 0.967 252 A HN 1.101 nan 8.150 nan 0.000 0.512 253 T N -4.456 110.072 114.554 -0.043 0.000 3.038 253 T HA 0.259 4.609 4.350 -0.000 0.000 0.244 253 T C 0.831 175.683 174.700 0.253 0.000 1.016 253 T CA 0.697 62.839 62.100 0.070 0.000 1.098 253 T CB -0.027 68.868 68.868 0.046 0.000 0.954 253 T HN 0.082 nan 8.240 nan 0.000 0.469 254 S N 1.321 117.188 115.700 0.277 0.000 2.537 254 S HA 0.583 5.053 4.470 -0.000 0.000 0.301 254 S C -0.805 173.987 174.600 0.320 0.000 1.092 254 S CA -0.888 57.465 58.200 0.256 0.000 1.048 254 S CB 1.465 64.746 63.200 0.134 0.000 1.053 254 S HN 0.603 nan 8.310 nan 0.000 0.501 255 Q N 1.363 121.189 119.800 0.043 0.000 2.333 255 Q HA 0.597 4.937 4.340 -0.000 0.000 0.266 255 Q C -1.106 174.862 176.000 -0.054 0.000 1.053 255 Q CA -1.142 54.563 55.803 -0.164 0.000 0.890 255 Q CB 0.936 29.297 28.738 -0.628 0.000 1.337 255 Q HN 0.455 nan 8.270 nan 0.000 0.474 256 L N 1.911 123.103 121.223 -0.052 0.000 2.410 256 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 256 L C -0.214 176.605 176.870 -0.084 0.000 1.144 256 L CA 0.406 55.220 54.840 -0.044 0.000 0.863 256 L CB 0.883 42.914 42.059 -0.046 0.000 1.140 256 L HN 0.785 nan 8.230 nan 0.000 0.463 257 S N 1.919 117.581 115.700 -0.062 0.000 2.552 257 S HA -0.004 4.466 4.470 -0.000 0.000 0.289 257 S C 1.387 175.941 174.600 -0.077 0.000 1.304 257 S CA 0.099 58.266 58.200 -0.055 0.000 1.063 257 S CB 0.285 63.466 63.200 -0.031 0.000 0.848 257 S HN 0.864 nan 8.310 nan 0.000 0.499 258 T N 0.760 115.282 114.554 -0.053 0.000 2.977 258 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 258 T C 1.628 176.299 174.700 -0.048 0.000 1.105 258 T CA 1.009 63.078 62.100 -0.052 0.000 1.116 258 T CB -0.353 68.509 68.868 -0.011 0.000 0.878 258 T HN 0.636 nan 8.240 nan 0.000 0.509 259 R N 1.945 122.423 120.500 -0.037 0.000 2.115 259 R HA 0.268 4.608 4.340 -0.000 0.000 0.230 259 R C 2.350 178.621 176.300 -0.048 0.000 1.111 259 R CA 1.351 57.433 56.100 -0.029 0.000 0.976 259 R CB -1.060 29.230 30.300 -0.016 0.000 0.870 259 R HN 0.503 nan 8.270 nan 0.000 0.445 260 A N -0.060 122.710 122.820 -0.083 0.000 1.903 260 A HA 0.094 4.414 4.320 -0.000 0.000 0.213 260 A C 2.094 179.550 177.584 -0.213 0.000 1.185 260 A CA 0.670 52.634 52.037 -0.122 0.000 0.628 260 A CB -0.356 18.567 19.000 -0.127 0.000 0.830 260 A HN 0.297 nan 8.150 nan 0.000 0.446 261 L N -0.303 120.749 121.223 -0.285 0.000 2.187 261 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 261 L C 2.313 179.098 176.870 -0.141 0.000 1.100 261 L CA 1.428 55.965 54.840 -0.505 0.000 0.765 261 L CB -0.535 41.260 42.059 -0.440 0.000 0.904 261 L HN 0.512 nan 8.230 nan 0.000 0.437 262 E N -0.286 119.914 120.200 0.000 0.000 2.216 262 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 262 E C 2.215 178.891 176.600 0.127 0.000 0.988 262 E CA 0.706 57.186 56.400 0.134 0.000 0.834 262 E CB -0.082 29.645 29.700 0.045 0.000 0.772 262 E HN 0.522 nan 8.360 nan 0.000 0.479 263 G N 1.476 110.287 108.800 0.019 0.000 2.394 263 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 263 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 263 G C 1.593 176.512 174.900 0.032 0.000 1.165 263 G CA 0.312 45.424 45.100 0.020 0.000 0.784 263 G HN 0.101 nan 8.290 nan 0.000 0.535 264 I N -0.181 120.343 120.570 -0.076 0.000 2.194 264 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 264 I C 2.478 178.616 176.117 0.035 0.000 1.093 264 I CA 1.114 62.347 61.300 -0.112 0.000 1.355 264 I CB -0.343 37.434 38.000 -0.373 0.000 1.046 264 I HN 0.048 nan 8.210 nan 0.000 0.413 265 F N 0.971 120.977 119.950 0.093 0.000 2.146 265 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 265 F C 2.681 178.660 175.800 0.298 0.000 1.096 265 F CA 1.524 59.629 58.000 0.176 0.000 1.275 265 F CB -0.400 38.684 39.000 0.140 0.000 1.008 265 F HN 0.069 nan 8.300 nan 0.000 0.480 266 E N -0.158 120.270 120.200 0.379 0.000 2.107 266 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 266 E C 2.323 179.077 176.600 0.255 0.000 0.982 266 E CA 0.847 57.404 56.400 0.262 0.000 0.809 266 E CB -0.083 29.700 29.700 0.137 0.000 0.756 266 E HN 0.325 nan 8.360 nan 0.000 0.459 267 A N 0.407 123.350 122.820 0.205 0.000 1.855 267 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 267 A C 2.375 180.093 177.584 0.224 0.000 1.191 267 A CA 1.933 54.068 52.037 0.164 0.000 0.613 267 A CB -0.954 18.105 19.000 0.099 0.000 0.829 267 A HN 0.232 nan 8.150 nan 0.000 0.442 268 T N -1.089 113.640 114.554 0.291 0.000 2.849 268 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 268 T C 1.831 176.857 174.700 0.544 0.000 1.066 268 T CA 1.536 63.865 62.100 0.382 0.000 1.130 268 T CB -0.422 68.684 68.868 0.397 0.000 0.864 268 T HN 0.650 nan 8.240 nan 0.000 0.481 269 H N 0.881 120.215 119.070 0.441 0.000 2.403 269 H HA 0.158 4.714 4.556 -0.000 0.000 0.298 269 H C 2.563 177.973 175.328 0.137 0.000 1.059 269 H CA 1.035 57.156 56.048 0.121 0.000 1.363 269 H CB 0.023 29.646 29.762 -0.231 0.000 1.410 269 H HN 0.230 nan 8.280 nan 0.000 0.528 270 R N 0.590 121.235 120.500 0.242 0.000 2.075 270 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 270 R C 2.603 178.937 176.300 0.058 0.000 1.126 270 R CA 0.759 56.946 56.100 0.145 0.000 0.963 270 R CB -0.218 30.160 30.300 0.129 0.000 0.858 270 R HN 0.282 nan 8.270 nan 0.000 0.435 271 L N 1.055 122.326 121.223 0.080 0.000 2.021 271 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 271 L C 1.884 178.723 176.870 -0.052 0.000 1.074 271 L CA 1.985 56.848 54.840 0.038 0.000 0.760 271 L CB -0.349 41.763 42.059 0.088 0.000 0.889 271 L HN 0.337 nan 8.230 nan 0.000 0.433 272 I N -2.151 118.342 120.570 -0.129 0.000 2.628 272 I HA -0.225 3.945 4.170 -0.000 0.000 0.255 272 I C 1.487 177.188 176.117 -0.693 0.000 1.119 272 I CA 0.671 61.716 61.300 -0.424 0.000 1.448 272 I CB -0.135 37.534 38.000 -0.552 0.000 1.133 272 I HN 0.151 nan 8.210 nan 0.000 0.438 273 Y N 1.096 121.232 120.300 -0.273 0.000 2.467 273 Y HA 0.473 5.023 4.550 -0.000 0.000 0.250 273 Y C 1.330 177.158 175.900 -0.119 0.000 1.155 273 Y CA 0.034 57.986 58.100 -0.246 0.000 1.249 273 Y CB -0.133 38.059 38.460 -0.446 0.000 1.146 273 Y HN 0.185 nan 8.280 nan 0.000 0.524 274 G N 1.202 110.012 108.800 0.016 0.000 2.752 274 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.234 274 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.234 274 G C 0.153 175.102 174.900 0.082 0.000 1.367 274 G CA -0.784 44.340 45.100 0.041 0.000 0.879 274 G HN 0.687 nan 8.290 nan 0.000 0.563 275 A N -0.134 122.722 122.820 0.059 0.000 2.586 275 A HA 0.442 4.762 4.320 -0.000 0.000 0.231 275 A C 0.871 178.491 177.584 0.060 0.000 1.055 275 A CA 1.510 53.581 52.037 0.056 0.000 0.756 275 A CB 0.048 19.069 19.000 0.035 0.000 0.988 275 A HN 0.837 nan 8.150 nan 0.000 0.509 276 K N 1.646 122.073 120.400 0.045 0.000 2.322 276 K HA 0.145 4.465 4.320 -0.000 0.000 0.283 276 K C -0.097 176.510 176.600 0.010 0.000 1.042 276 K CA -0.304 55.997 56.287 0.023 0.000 0.958 276 K CB 0.584 33.082 32.500 -0.005 0.000 0.984 276 K HN 0.846 nan 8.250 nan 0.000 0.473 277 D N 2.565 122.969 120.400 0.006 0.000 2.493 277 D HA -0.093 4.547 4.640 -0.000 0.000 0.240 277 D C -0.212 176.084 176.300 -0.005 0.000 1.142 277 D CA -0.165 53.836 54.000 0.002 0.000 0.872 277 D CB 0.823 41.622 40.800 -0.000 0.000 1.173 277 D HN 0.544 nan 8.370 nan 0.000 0.467 278 D N 0.393 120.791 120.400 -0.003 0.000 2.488 278 D HA -0.109 4.531 4.640 -0.000 0.000 0.260 278 D C 1.276 177.570 176.300 -0.011 0.000 1.273 278 D CA 0.150 54.146 54.000 -0.007 0.000 0.912 278 D CB -0.209 40.589 40.800 -0.003 0.000 0.982 278 D HN 0.311 nan 8.370 nan 0.000 0.492 279 S N -1.008 114.684 115.700 -0.013 0.000 2.428 279 S HA 0.101 4.571 4.470 -0.000 0.000 0.230 279 S C 2.151 176.739 174.600 -0.021 0.000 1.014 279 S CA 0.264 58.455 58.200 -0.015 0.000 0.957 279 S CB -0.444 62.747 63.200 -0.015 0.000 0.784 279 S HN 0.628 nan 8.310 nan 0.000 0.499 280 G N 0.849 109.633 108.800 -0.027 0.000 2.225 280 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 280 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 280 G C 0.034 174.903 174.900 -0.051 0.000 0.988 280 G CA 0.168 45.247 45.100 -0.035 0.000 0.625 280 G HN 0.690 nan 8.290 nan 0.000 0.527 281 Q N 0.594 120.366 119.800 -0.047 0.000 2.540 281 Q HA 0.463 4.803 4.340 -0.000 0.000 0.256 281 Q C 0.789 176.730 176.000 -0.098 0.000 1.084 281 Q CA 0.135 55.904 55.803 -0.057 0.000 0.956 281 Q CB 0.573 29.292 28.738 -0.030 0.000 1.303 281 Q HN 0.493 nan 8.270 nan 0.000 0.509 282 R N 0.095 120.506 120.500 -0.149 0.000 2.543 282 R HA 0.152 4.492 4.340 -0.000 0.000 0.268 282 R C -0.645 175.536 176.300 -0.198 0.000 1.067 282 R CA -0.629 55.272 56.100 -0.332 0.000 1.142 282 R CB 0.407 30.316 30.300 -0.651 0.000 1.110 282 R HN 0.685 nan 8.270 nan 0.000 0.549 283 Y N -0.846 119.419 120.300 -0.058 0.000 3.689 283 Y HA -0.195 4.355 4.550 -0.000 0.000 0.221 283 Y C 0.723 176.543 175.900 -0.134 0.000 1.247 283 Y CA 0.037 58.089 58.100 -0.080 0.000 1.671 283 Y CB -2.273 36.162 38.460 -0.042 0.000 1.521 283 Y HN 0.557 nan 8.280 nan 0.000 0.632 284 L N -1.348 119.837 121.223 -0.063 0.000 2.607 284 L HA 0.550 4.890 4.340 -0.000 0.000 0.228 284 L C 1.228 177.883 176.870 -0.359 0.000 1.123 284 L CA 0.654 55.412 54.840 -0.136 0.000 0.890 284 L CB 0.109 42.113 42.059 -0.090 0.000 1.103 284 L HN 0.393 nan 8.230 nan 0.000 0.468 285 A N -1.856 120.695 122.820 -0.448 0.000 2.602 285 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 285 A C -1.674 175.647 177.584 -0.439 0.000 1.114 285 A CA -0.618 50.867 52.037 -0.920 0.000 0.683 285 A CB 0.794 19.495 19.000 -0.498 0.000 1.281 285 A HN -0.009 nan 8.150 nan 0.000 0.416 286 W N 1.255 122.421 121.300 -0.224 0.000 2.150 286 W HA 0.507 5.167 4.660 -0.000 0.000 0.341 286 W C 0.690 177.131 176.519 -0.129 0.000 1.276 286 W CA 0.480 57.797 57.345 -0.047 0.000 1.238 286 W CB 0.950 30.542 29.460 0.220 0.000 1.128 286 W HN 0.998 nan 8.180 nan 0.000 0.581 287 S N -0.896 114.719 115.700 -0.141 0.000 2.776 287 S HA 0.553 5.023 4.470 -0.000 0.000 0.292 287 S C 0.810 174.963 174.600 -0.745 0.000 1.187 287 S CA -0.337 57.700 58.200 -0.272 0.000 0.834 287 S CB 1.164 64.356 63.200 -0.014 0.000 1.199 287 S HN 0.564 nan 8.310 nan 0.000 0.514 288 G N 0.223 108.774 108.800 -0.416 0.000 2.597 288 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 288 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 288 G C 1.019 175.705 174.900 -0.358 0.000 1.135 288 G CA 1.733 46.626 45.100 -0.346 0.000 0.759 288 G HN 0.896 nan 8.290 nan 0.000 0.595 289 H N -0.033 118.916 119.070 -0.201 0.000 2.357 289 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 289 H C 3.057 178.239 175.328 -0.243 0.000 1.082 289 H CA 0.746 56.697 56.048 -0.161 0.000 1.342 289 H CB 0.046 29.721 29.762 -0.145 0.000 1.389 289 H HN 0.336 nan 8.280 nan 0.000 0.511 290 S N 0.661 116.235 115.700 -0.209 0.000 2.425 290 S HA -0.387 4.083 4.470 -0.000 0.000 0.256 290 S C 2.427 177.020 174.600 -0.012 0.000 1.101 290 S CA 1.561 59.668 58.200 -0.154 0.000 1.188 290 S CB -0.667 62.383 63.200 -0.250 0.000 1.085 290 S HN 0.639 nan 8.310 nan 0.000 0.439 291 A N 0.978 123.799 122.820 0.002 0.000 1.930 291 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 291 A C 2.155 179.795 177.584 0.093 0.000 1.175 291 A CA 1.522 53.692 52.037 0.221 0.000 0.627 291 A CB -0.457 18.668 19.000 0.208 0.000 0.815 291 A HN 0.451 nan 8.150 nan 0.000 0.443 292 R N -0.763 119.766 120.500 0.048 0.000 2.075 292 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 292 R C 2.274 178.644 176.300 0.116 0.000 1.140 292 R CA 1.690 57.864 56.100 0.124 0.000 0.928 292 R CB -0.799 29.637 30.300 0.226 0.000 0.834 292 R HN 0.485 nan 8.270 nan 0.000 0.429 293 V N 0.390 120.221 119.914 -0.139 0.000 2.392 293 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 293 V C 1.878 177.889 176.094 -0.139 0.000 1.059 293 V CA 2.437 64.469 62.300 -0.447 0.000 1.051 293 V CB -0.819 30.538 31.823 -0.777 0.000 0.658 293 V HN 0.477 nan 8.190 nan 0.000 0.455 294 G N -0.640 108.155 108.800 -0.008 0.000 2.402 294 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 294 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 294 G C 1.788 176.765 174.900 0.129 0.000 1.162 294 G CA 1.009 46.166 45.100 0.095 0.000 0.777 294 G HN 0.893 nan 8.290 nan 0.000 0.539 295 A N 1.205 124.061 122.820 0.060 0.000 1.933 295 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 295 A C 2.795 180.380 177.584 0.002 0.000 1.175 295 A CA 2.111 54.081 52.037 -0.111 0.000 0.628 295 A CB -0.735 18.043 19.000 -0.369 0.000 0.814 295 A HN 0.778 nan 8.150 nan 0.000 0.444 296 A N -0.149 122.715 122.820 0.073 0.000 1.978 296 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 296 A C 2.269 179.883 177.584 0.050 0.000 1.170 296 A CA 1.524 53.617 52.037 0.094 0.000 0.636 296 A CB -0.430 18.634 19.000 0.106 0.000 0.810 296 A HN 0.566 nan 8.150 nan 0.000 0.448 297 R N -0.459 120.067 120.500 0.044 0.000 2.062 297 R HA -0.075 4.264 4.340 -0.000 0.000 0.229 297 R C 1.579 177.908 176.300 0.048 0.000 1.128 297 R CA 1.318 57.441 56.100 0.038 0.000 0.960 297 R CB -0.533 29.788 30.300 0.035 0.000 0.855 297 R HN 0.451 nan 8.270 nan 0.000 0.432 298 D N 0.925 121.369 120.400 0.073 0.000 2.123 298 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 298 D C 1.894 178.229 176.300 0.059 0.000 0.992 298 D CA 1.419 55.470 54.000 0.085 0.000 0.833 298 D CB -0.165 40.731 40.800 0.161 0.000 0.954 298 D HN 0.145 nan 8.370 nan 0.000 0.455 299 M N 0.365 119.992 119.600 0.045 0.000 2.213 299 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 299 M C 2.078 178.395 176.300 0.029 0.000 1.062 299 M CA 1.206 56.526 55.300 0.033 0.000 1.105 299 M CB 0.013 32.630 32.600 0.029 0.000 1.385 299 M HN 0.008 nan 8.290 nan 0.000 0.417 300 A N 0.182 123.018 122.820 0.028 0.000 1.821 300 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 300 A C 1.993 179.588 177.584 0.018 0.000 1.214 300 A CA 1.851 53.898 52.037 0.018 0.000 0.608 300 A CB -0.826 18.181 19.000 0.011 0.000 0.862 300 A HN 0.404 nan 8.150 nan 0.000 0.448 301 R N -0.235 120.278 120.500 0.021 0.000 2.204 301 R HA -0.187 4.153 4.340 -0.000 0.000 0.253 301 R C 1.716 178.029 176.300 0.022 0.000 1.172 301 R CA 1.642 57.754 56.100 0.020 0.000 0.994 301 R CB -0.414 29.901 30.300 0.025 0.000 0.874 301 R HN 0.473 nan 8.270 nan 0.000 0.462 302 A N -1.148 121.688 122.820 0.026 0.000 2.251 302 A HA 0.276 4.596 4.320 -0.000 0.000 0.209 302 A C 1.439 179.035 177.584 0.020 0.000 1.187 302 A CA 0.617 52.670 52.037 0.026 0.000 0.823 302 A CB -0.191 18.829 19.000 0.033 0.000 0.846 302 A HN 0.550 nan 8.150 nan 0.000 0.486 303 G N -1.308 107.502 108.800 0.017 0.000 2.176 303 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 303 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 303 G C 0.347 175.255 174.900 0.013 0.000 0.979 303 G CA 0.089 45.197 45.100 0.013 0.000 0.641 303 G HN 0.826 nan 8.290 nan 0.000 0.530 304 V N 1.458 121.382 119.914 0.016 0.000 3.061 304 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 304 V C 1.557 177.660 176.094 0.014 0.000 1.118 304 V CA 0.676 62.987 62.300 0.017 0.000 1.231 304 V CB 1.277 33.113 31.823 0.022 0.000 0.956 304 V HN 1.248 nan 8.190 nan 0.000 0.499 305 S N 4.004 119.712 115.700 0.015 0.000 2.580 305 S HA 0.228 4.698 4.470 -0.000 0.000 0.274 305 S C 1.122 175.731 174.600 0.015 0.000 1.329 305 S CA -0.662 57.545 58.200 0.012 0.000 1.036 305 S CB 0.572 63.778 63.200 0.011 0.000 0.919 305 S HN 0.468 nan 8.310 nan 0.000 0.515 306 I N 3.490 124.064 120.570 0.007 0.000 2.118 306 I HA -0.084 4.086 4.170 -0.000 0.000 0.241 306 I C -0.362 175.767 176.117 0.020 0.000 1.070 306 I CA 1.346 62.649 61.300 0.004 0.000 1.327 306 I CB -2.546 35.447 38.000 -0.013 0.000 1.034 306 I HN 0.633 nan 8.210 nan 0.000 0.405 307 P HA -0.163 nan 4.420 nan 0.000 0.217 307 P C 1.572 178.899 177.300 0.045 0.000 1.150 307 P CA 1.371 64.490 63.100 0.032 0.000 0.832 307 P CB -0.120 31.592 31.700 0.020 0.000 0.787 308 E N 0.044 120.265 120.200 0.035 0.000 2.048 308 E HA -0.181 4.169 4.350 -0.000 0.000 0.202 308 E C 2.193 178.829 176.600 0.060 0.000 1.021 308 E CA 1.292 57.714 56.400 0.036 0.000 0.825 308 E CB -0.570 29.146 29.700 0.027 0.000 0.756 308 E HN 0.222 nan 8.360 nan 0.000 0.454 309 I N 0.340 120.955 120.570 0.075 0.000 2.087 309 I HA -0.373 3.797 4.170 -0.000 0.000 0.240 309 I C 2.765 179.026 176.117 0.240 0.000 1.054 309 I CA 1.346 62.726 61.300 0.134 0.000 1.311 309 I CB -0.330 37.733 38.000 0.104 0.000 1.024 309 I HN 0.200 nan 8.210 nan 0.000 0.402 310 M N 0.052 119.779 119.600 0.212 0.000 2.110 310 M HA -0.335 4.145 4.480 -0.000 0.000 0.257 310 M C 2.448 178.884 176.300 0.226 0.000 1.071 310 M CA 2.180 57.660 55.300 0.299 0.000 1.096 310 M CB -0.587 32.107 32.600 0.156 0.000 1.300 310 M HN 0.253 nan 8.290 nan 0.000 0.411 311 Q N -0.142 119.720 119.800 0.104 0.000 2.014 311 Q HA -0.256 4.084 4.340 -0.000 0.000 0.207 311 Q C 2.027 178.012 176.000 -0.025 0.000 0.993 311 Q CA 2.318 58.139 55.803 0.030 0.000 0.850 311 Q CB -0.327 28.421 28.738 0.017 0.000 0.916 311 Q HN 0.588 nan 8.270 nan 0.000 0.417 312 A N 0.502 123.317 122.820 -0.008 0.000 1.903 312 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 312 A C 2.236 179.706 177.584 -0.190 0.000 1.191 312 A CA 2.051 54.050 52.037 -0.064 0.000 0.638 312 A CB -1.370 17.617 19.000 -0.021 0.000 0.823 312 A HN 0.635 nan 8.150 nan 0.000 0.451 313 G N -2.400 106.249 108.800 -0.253 0.000 2.848 313 G HA2 0.327 4.287 3.960 -0.000 0.000 0.208 313 G HA3 0.327 4.287 3.960 -0.000 0.000 0.208 313 G C 1.307 175.508 174.900 -1.165 0.000 1.152 313 G CA 0.765 45.227 45.100 -1.062 0.000 0.789 313 G HN 1.735 nan 8.290 nan 0.000 0.531 314 G N -1.330 107.162 108.800 -0.513 0.000 2.189 314 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 314 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 314 G C 0.588 175.329 174.900 -0.265 0.000 0.975 314 G CA 0.208 45.093 45.100 -0.358 0.000 0.644 314 G HN 0.313 nan 8.290 nan 0.000 0.537 315 W N 0.550 121.847 121.300 -0.005 0.000 2.137 315 W HA 0.408 5.068 4.660 -0.000 0.000 0.344 315 W C 1.575 178.078 176.519 -0.027 0.000 1.286 315 W CA 0.756 58.088 57.345 -0.021 0.000 1.240 315 W CB 0.055 29.489 29.460 -0.043 0.000 1.141 315 W HN 0.251 nan 8.180 nan 0.000 0.579 316 T N -2.094 112.583 114.554 0.204 0.000 2.990 316 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 316 T C 0.240 174.982 174.700 0.071 0.000 1.041 316 T CA -0.034 62.127 62.100 0.100 0.000 1.010 316 T CB 0.203 69.110 68.868 0.064 0.000 1.003 316 T HN 0.324 nan 8.240 nan 0.000 0.499 317 N N -0.024 118.716 118.700 0.067 0.000 2.432 317 N HA 0.411 5.151 4.740 -0.000 0.000 0.292 317 N C 0.603 176.080 175.510 -0.056 0.000 1.193 317 N CA -0.806 52.240 53.050 -0.006 0.000 0.878 317 N CB 1.831 40.298 38.487 -0.034 0.000 1.252 317 N HN -0.177 nan 8.380 nan 0.000 0.520 318 V N 1.157 121.024 119.914 -0.080 0.000 3.052 318 V HA 0.047 4.167 4.120 -0.000 0.000 0.254 318 V C 1.888 177.876 176.094 -0.177 0.000 1.100 318 V CA 0.859 63.094 62.300 -0.109 0.000 1.112 318 V CB -1.075 30.704 31.823 -0.073 0.000 0.738 318 V HN 0.770 nan 8.190 nan 0.000 0.469 319 N N 0.542 119.132 118.700 -0.183 0.000 2.216 319 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 319 N C 1.821 177.113 175.510 -0.364 0.000 1.017 319 N CA 1.211 54.130 53.050 -0.218 0.000 0.861 319 N CB 0.050 38.439 38.487 -0.163 0.000 0.986 319 N HN 0.475 nan 8.380 nan 0.000 0.428 320 I N 0.329 120.617 120.570 -0.470 0.000 2.226 320 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 320 I C 2.111 177.474 176.117 -1.257 0.000 1.100 320 I CA 0.817 61.604 61.300 -0.854 0.000 1.374 320 I CB -0.371 37.116 38.000 -0.855 0.000 1.057 320 I HN -0.073 nan 8.210 nan 0.000 0.413 321 V N 0.524 119.901 119.914 -0.896 0.000 2.667 321 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 321 V C 2.469 178.316 176.094 -0.411 0.000 1.065 321 V CA 1.280 63.147 62.300 -0.723 0.000 1.083 321 V CB -0.438 31.138 31.823 -0.410 0.000 0.692 321 V HN 0.387 nan 8.190 nan 0.000 0.468 322 M N -0.346 119.044 119.600 -0.350 0.000 2.193 322 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 322 M C 2.083 178.274 176.300 -0.182 0.000 1.071 322 M CA 1.356 56.531 55.300 -0.209 0.000 1.140 322 M CB -1.267 31.232 32.600 -0.169 0.000 1.369 322 M HN 0.437 nan 8.290 nan 0.000 0.423 323 N N -0.166 118.380 118.700 -0.258 0.000 2.104 323 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 323 N C 1.588 177.083 175.510 -0.025 0.000 1.024 323 N CA 1.263 54.215 53.050 -0.164 0.000 0.853 323 N CB -0.106 38.246 38.487 -0.226 0.000 1.008 323 N HN 0.273 nan 8.380 nan 0.000 0.424 324 Y N 0.880 121.042 120.300 -0.232 0.000 2.384 324 Y HA 0.034 4.584 4.550 -0.000 0.000 0.289 324 Y C 0.929 176.742 175.900 -0.144 0.000 1.152 324 Y CA 0.382 58.354 58.100 -0.215 0.000 1.258 324 Y CB -0.284 37.993 38.460 -0.306 0.000 0.979 324 Y HN 0.004 nan 8.280 nan 0.000 0.549 325 I N 0.604 121.186 120.570 0.020 0.000 2.390 325 I HA 0.448 4.618 4.170 -0.000 0.000 0.283 325 I C -0.065 176.040 176.117 -0.021 0.000 1.016 325 I CA -0.461 60.836 61.300 -0.005 0.000 1.151 325 I CB 1.459 39.448 38.000 -0.019 0.000 1.293 325 I HN -0.236 nan 8.210 nan 0.000 0.458 334 A N 1.566 124.383 122.820 -0.005 0.000 1.970 334 A HA -0.236 4.084 4.320 -0.000 0.000 0.227 334 A C 2.358 179.939 177.584 -0.005 0.000 1.568 334 A CA 2.774 54.808 52.037 -0.005 0.000 0.813 334 A CB -0.579 18.418 19.000 -0.006 0.000 0.833 334 A HN 0.323 nan 8.150 nan 0.000 0.492 335 M N -0.680 118.916 119.600 -0.005 0.000 2.159 335 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 335 M C 2.085 178.382 176.300 -0.004 0.000 1.063 335 M CA 1.345 56.642 55.300 -0.005 0.000 1.110 335 M CB -1.356 31.241 32.600 -0.006 0.000 1.374 335 M HN 0.313 nan 8.290 nan 0.000 0.411 336 V N 0.171 120.083 119.914 -0.004 0.000 3.186 336 V HA -0.215 3.905 4.120 -0.000 0.000 0.270 336 V C 2.246 178.339 176.094 -0.003 0.000 1.149 336 V CA 1.653 63.951 62.300 -0.003 0.000 1.160 336 V CB -1.391 30.430 31.823 -0.003 0.000 0.758 336 V HN 0.510 nan 8.190 nan 0.000 0.516 337 R N 0.136 120.634 120.500 -0.003 0.000 2.121 337 R HA 0.131 4.471 4.340 -0.000 0.000 0.206 337 R C 2.083 178.382 176.300 -0.002 0.000 1.094 337 R CA 0.501 56.599 56.100 -0.002 0.000 1.055 337 R CB -0.479 29.820 30.300 -0.002 0.000 0.964 337 R HN 0.310 nan 8.270 nan 0.000 0.473 338 L N 1.381 122.602 121.223 -0.003 0.000 2.012 338 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 338 L C 2.456 179.324 176.870 -0.003 0.000 1.073 338 L CA 1.597 56.435 54.840 -0.003 0.000 0.748 338 L CB -0.503 41.554 42.059 -0.003 0.000 0.891 338 L HN 0.196 nan 8.230 nan 0.000 0.431 339 L N -0.817 120.404 121.223 -0.003 0.000 1.994 339 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 339 L C 2.010 178.878 176.870 -0.002 0.000 1.071 339 L CA 1.143 55.981 54.840 -0.003 0.000 0.745 339 L CB -0.532 41.525 42.059 -0.003 0.000 0.892 339 L HN 0.271 nan 8.230 nan 0.000 0.431 340 E N 0.163 120.362 120.200 -0.002 0.000 2.428 340 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 340 E C -0.539 176.060 176.600 -0.001 0.000 1.172 340 E CA 0.267 56.666 56.400 -0.002 0.000 0.941 340 E CB -0.143 29.556 29.700 -0.002 0.000 1.001 340 E HN 0.389 nan 8.360 nan 0.000 0.501 341 D N 0.000 120.399 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683