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 3kwa_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.308 175.328 -0.034 0.000 0.993 4 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 4 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 5 W N 1.957 123.331 121.300 0.123 0.000 2.170 5 W HA 0.481 5.156 4.660 0.025 0.000 0.342 5 W C -0.460 176.007 176.519 -0.088 0.000 1.294 5 W CA 0.368 57.707 57.345 -0.011 0.000 1.246 5 W CB -0.150 29.123 29.460 -0.311 0.000 1.156 5 W HN 0.681 nan 8.180 nan 0.000 0.572 6 G N 1.853 110.726 108.800 0.122 0.000 2.871 6 G HA2 0.452 4.403 3.960 -0.015 0.000 0.282 6 G HA3 0.452 4.403 3.960 -0.015 0.000 0.282 6 G C -1.646 173.171 174.900 -0.139 0.000 1.212 6 G CA -0.702 44.267 45.100 -0.218 0.000 0.812 6 G HN 0.489 nan 8.290 nan 0.000 0.547 7 Y N 0.357 120.642 120.300 -0.024 0.000 2.626 7 Y HA 0.422 4.955 4.550 -0.028 0.000 0.248 7 Y C 1.582 177.434 175.900 -0.081 0.000 1.147 7 Y CA -0.208 57.892 58.100 -0.000 0.000 1.219 7 Y CB 1.040 39.504 38.460 0.006 0.000 1.279 7 Y HN 0.651 nan 8.280 nan 0.000 0.541 8 G N 0.155 108.959 108.800 0.007 0.000 2.588 8 G HA2 0.104 4.055 3.960 -0.015 0.000 0.281 8 G HA3 0.104 4.055 3.960 -0.015 0.000 0.281 8 G C 0.831 175.708 174.900 -0.038 0.000 1.236 8 G CA -0.312 44.788 45.100 -0.001 0.000 0.969 8 G HN 0.116 nan 8.290 nan 0.000 0.504 9 K N -1.019 119.330 120.400 -0.085 0.000 2.107 9 K HA -0.216 4.096 4.320 -0.015 0.000 0.211 9 K C 2.006 178.409 176.600 -0.328 0.000 1.049 9 K CA 2.209 58.352 56.287 -0.239 0.000 0.927 9 K CB -0.266 31.997 32.500 -0.394 0.000 0.714 9 K HN 0.679 nan 8.250 nan 0.000 0.452 10 H N -1.950 117.059 119.070 -0.101 0.000 2.592 10 H HA 0.143 4.689 4.556 -0.017 0.000 0.265 10 H C 0.286 175.260 175.328 -0.591 0.000 0.955 10 H CA 0.765 56.601 56.048 -0.352 0.000 1.175 10 H CB 0.380 30.021 29.762 -0.202 0.000 1.433 10 H HN 0.365 nan 8.280 nan 0.000 0.537 11 N N -0.472 118.130 118.700 -0.164 0.000 2.184 11 N HA 0.109 4.840 4.740 -0.015 0.000 0.234 11 N C 0.647 176.295 175.510 0.231 0.000 1.282 11 N CA 0.180 53.230 53.050 -0.000 0.000 0.877 11 N CB 0.039 38.544 38.487 0.030 0.000 1.184 11 N HN 0.137 nan 8.380 nan 0.000 0.510 12 G N 1.292 110.162 108.800 0.117 0.000 2.621 12 G HA2 0.320 4.271 3.960 -0.015 0.000 0.271 12 G HA3 0.320 4.271 3.960 -0.015 0.000 0.271 12 G C -1.481 173.028 174.900 -0.652 0.000 1.236 12 G CA -1.182 43.875 45.100 -0.071 0.000 0.958 12 G HN -0.117 nan 8.290 nan 0.000 0.512 13 P HA -0.217 nan 4.420 nan 0.000 0.219 13 P C 1.844 178.622 177.300 -0.870 0.000 1.151 13 P CA 1.810 63.858 63.100 -1.754 0.000 0.850 13 P CB 0.128 31.228 31.700 -1.000 0.000 0.784 14 E N -1.319 118.579 120.200 -0.502 0.000 2.204 14 E HA -0.228 4.113 4.350 -0.015 0.000 0.195 14 E C 1.399 177.849 176.600 -0.250 0.000 0.990 14 E CA 1.356 57.552 56.400 -0.341 0.000 0.821 14 E CB -1.076 28.397 29.700 -0.378 0.000 0.750 14 E HN 0.478 nan 8.360 nan 0.000 0.477 15 H N -1.477 117.523 119.070 -0.116 0.000 2.595 15 H HA 0.043 4.591 4.556 -0.013 0.000 0.265 15 H C 1.249 176.627 175.328 0.083 0.000 0.953 15 H CA 0.283 56.333 56.048 0.004 0.000 1.197 15 H CB 0.029 29.808 29.762 0.028 0.000 1.438 15 H HN 0.250 nan 8.280 nan 0.000 0.531 16 W N 1.887 123.259 121.300 0.121 0.000 2.425 16 W HA -0.106 4.546 4.660 -0.013 0.000 0.277 16 W C 2.286 178.865 176.519 0.100 0.000 1.231 16 W CA 1.111 58.523 57.345 0.113 0.000 1.248 16 W CB -1.145 28.354 29.460 0.066 0.000 1.117 16 W HN 0.564 nan 8.180 nan 0.000 0.568 17 H N -0.579 118.647 119.070 0.261 0.000 2.489 17 H HA -0.064 4.483 4.556 -0.014 0.000 0.295 17 H C 1.774 177.154 175.328 0.088 0.000 1.082 17 H CA 1.844 57.982 56.048 0.150 0.000 1.295 17 H CB -0.511 29.294 29.762 0.073 0.000 1.380 17 H HN 0.028 nan 8.280 nan 0.000 0.548 18 K N 0.364 120.506 120.400 -0.429 0.000 2.001 18 K HA -0.095 4.217 4.320 -0.015 0.000 0.208 18 K C 1.424 177.895 176.600 -0.215 0.000 1.048 18 K CA 1.824 57.916 56.287 -0.325 0.000 0.932 18 K CB 0.012 32.319 32.500 -0.323 0.000 0.715 18 K HN 0.397 nan 8.250 nan 0.000 0.437 19 D N -0.804 119.438 120.400 -0.262 0.000 2.249 19 D HA -0.019 4.612 4.640 -0.015 0.000 0.205 19 D C -0.322 175.461 176.300 -0.860 0.000 0.962 19 D CA 0.775 54.416 54.000 -0.599 0.000 0.860 19 D CB 0.258 40.553 40.800 -0.843 0.000 0.955 19 D HN 0.044 nan 8.370 nan 0.000 0.505 20 F N -0.508 119.438 119.950 -0.008 0.000 2.564 20 F HA 0.327 4.843 4.527 -0.017 0.000 0.368 20 F C -1.947 173.881 175.800 0.047 0.000 1.127 20 F CA -2.239 55.759 58.000 -0.004 0.000 1.170 20 F CB 1.764 40.727 39.000 -0.061 0.000 1.397 20 F HN -0.223 nan 8.300 nan 0.000 0.493 21 P HA -0.188 nan 4.420 nan 0.000 0.218 21 P C 1.966 179.348 177.300 0.137 0.000 1.146 21 P CA 1.262 64.441 63.100 0.132 0.000 0.813 21 P CB 0.409 32.154 31.700 0.075 0.000 0.778 22 I N -0.969 119.684 120.570 0.139 0.000 2.850 22 I HA -0.218 3.943 4.170 -0.015 0.000 0.266 22 I C 1.834 178.024 176.117 0.122 0.000 1.257 22 I CA 0.532 61.899 61.300 0.112 0.000 1.465 22 I CB -0.229 37.826 38.000 0.093 0.000 1.091 22 I HN -0.103 nan 8.210 nan 0.000 0.467 23 A N 0.124 123.047 122.820 0.171 0.000 2.076 23 A HA -0.204 4.107 4.320 -0.015 0.000 0.220 23 A C 1.943 179.601 177.584 0.123 0.000 1.160 23 A CA 1.431 53.579 52.037 0.186 0.000 0.653 23 A CB -0.278 18.896 19.000 0.290 0.000 0.801 23 A HN 0.457 nan 8.150 nan 0.000 0.455 24 K N -0.469 119.988 120.400 0.094 0.000 2.618 24 K HA 0.257 4.569 4.320 -0.015 0.000 0.207 24 K C 0.887 177.511 176.600 0.040 0.000 1.058 24 K CA 0.077 56.387 56.287 0.039 0.000 1.086 24 K CB 0.746 33.243 32.500 -0.004 0.000 0.827 24 K HN 0.384 nan 8.250 nan 0.000 0.481 25 G N 0.700 109.536 108.800 0.060 0.000 2.525 25 G HA2 -0.039 3.912 3.960 -0.015 0.000 0.276 25 G HA3 -0.039 3.912 3.960 -0.015 0.000 0.276 25 G C 0.584 175.515 174.900 0.052 0.000 1.388 25 G CA -0.240 44.894 45.100 0.056 0.000 1.050 25 G HN 0.086 nan 8.290 nan 0.000 0.520 26 E N -0.462 119.771 120.200 0.055 0.000 2.318 26 E HA -0.013 4.329 4.350 -0.015 0.000 0.193 26 E C 1.398 178.045 176.600 0.078 0.000 0.998 26 E CA 0.448 56.882 56.400 0.056 0.000 0.859 26 E CB 0.201 29.930 29.700 0.049 0.000 0.812 26 E HN 0.629 nan 8.360 nan 0.000 0.492 27 R N 0.721 121.280 120.500 0.098 0.000 2.738 27 R HA 0.293 4.624 4.340 -0.015 0.000 0.280 27 R C -0.235 176.166 176.300 0.169 0.000 1.456 27 R CA -0.418 55.769 56.100 0.145 0.000 1.612 27 R CB 0.425 30.815 30.300 0.151 0.000 1.286 27 R HN -0.237 nan 8.270 nan 0.000 0.660 28 Q N 1.026 120.911 119.800 0.142 0.000 2.259 28 Q HA 0.406 4.737 4.340 -0.015 0.000 0.246 28 Q C -0.479 175.612 176.000 0.153 0.000 0.920 28 Q CA -0.209 55.676 55.803 0.138 0.000 0.895 28 Q CB 2.191 30.985 28.738 0.092 0.000 1.220 28 Q HN 0.439 nan 8.270 nan 0.000 0.439 29 S N 2.276 118.059 115.700 0.137 0.000 2.599 29 S HA 0.664 5.125 4.470 -0.015 0.000 0.294 29 S C -2.383 172.187 174.600 -0.050 0.000 1.094 29 S CA -1.152 57.067 58.200 0.033 0.000 0.931 29 S CB 2.126 65.333 63.200 0.011 0.000 1.093 29 S HN 0.441 nan 8.310 nan 0.000 0.488 30 P HA 0.510 nan 4.420 nan 0.000 0.282 30 P C -0.889 176.213 177.300 -0.330 0.000 1.287 30 P CA -0.466 62.255 63.100 -0.631 0.000 0.792 30 P CB 0.618 31.774 31.700 -0.908 0.000 1.163 31 V N -4.167 115.556 119.914 -0.319 0.000 3.160 31 V HA 0.551 4.662 4.120 -0.015 0.000 0.310 31 V C -0.701 175.323 176.094 -0.117 0.000 1.181 31 V CA -1.105 61.068 62.300 -0.212 0.000 1.047 31 V CB 1.442 33.042 31.823 -0.371 0.000 1.068 31 V HN 0.392 nan 8.190 nan 0.000 0.441 32 D N 0.866 121.197 120.400 -0.115 0.000 2.351 32 D HA 0.388 5.019 4.640 -0.015 0.000 0.251 32 D C -0.315 175.888 176.300 -0.162 0.000 1.137 32 D CA 0.036 53.979 54.000 -0.096 0.000 0.879 32 D CB 0.769 41.518 40.800 -0.085 0.000 1.181 32 D HN 0.623 nan 8.370 nan 0.000 0.448 33 I N 3.344 123.797 120.570 -0.195 0.000 2.282 33 I HA 0.115 4.277 4.170 -0.015 0.000 0.290 33 I C -0.036 175.864 176.117 -0.362 0.000 1.090 33 I CA -0.503 60.573 61.300 -0.374 0.000 1.231 33 I CB 0.804 38.408 38.000 -0.659 0.000 1.434 33 I HN 0.373 nan 8.210 nan 0.000 0.487 34 D N 4.394 124.646 120.400 -0.248 0.000 2.359 34 D HA 0.026 4.657 4.640 -0.015 0.000 0.250 34 D C 1.611 177.803 176.300 -0.180 0.000 1.264 34 D CA -0.029 53.876 54.000 -0.158 0.000 0.911 34 D CB 0.986 41.742 40.800 -0.074 0.000 1.056 34 D HN 0.638 nan 8.370 nan 0.000 0.499 35 T N 1.192 115.614 114.554 -0.219 0.000 2.759 35 T HA -0.257 4.084 4.350 -0.015 0.000 0.269 35 T C 1.548 176.140 174.700 -0.180 0.000 1.042 35 T CA 1.068 63.054 62.100 -0.190 0.000 1.140 35 T CB -0.299 68.476 68.868 -0.155 0.000 0.864 35 T HN 0.519 nan 8.240 nan 0.000 0.455 36 H N 0.808 119.892 119.070 0.022 0.000 2.524 36 H HA 0.118 4.665 4.556 -0.015 0.000 0.282 36 H C 1.915 177.249 175.328 0.010 0.000 1.016 36 H CA 1.447 57.509 56.048 0.024 0.000 1.270 36 H CB -0.159 29.612 29.762 0.014 0.000 1.394 36 H HN 0.470 nan 8.280 nan 0.000 0.568 37 T N -0.005 114.588 114.554 0.065 0.000 3.037 37 T HA 0.240 4.581 4.350 -0.015 0.000 0.252 37 T C 1.147 175.859 174.700 0.019 0.000 1.073 37 T CA 0.219 62.339 62.100 0.034 0.000 1.091 37 T CB 0.159 69.032 68.868 0.008 0.000 0.935 37 T HN 0.304 nan 8.240 nan 0.000 0.488 38 A N 2.225 125.051 122.820 0.009 0.000 2.450 38 A HA 0.374 4.685 4.320 -0.015 0.000 0.255 38 A C 0.376 177.984 177.584 0.040 0.000 1.096 38 A CA -0.051 52.009 52.037 0.039 0.000 0.778 38 A CB 0.232 19.289 19.000 0.095 0.000 1.031 38 A HN 0.042 nan 8.150 nan 0.000 0.494 39 K N 2.262 122.681 120.400 0.031 0.000 2.227 39 K HA 0.139 4.450 4.320 -0.015 0.000 0.280 39 K C -0.719 175.872 176.600 -0.015 0.000 1.041 39 K CA -0.273 56.023 56.287 0.014 0.000 0.905 39 K CB 0.891 33.389 32.500 -0.003 0.000 1.068 39 K HN 0.748 nan 8.250 nan 0.000 0.470 40 Y N 2.936 123.160 120.300 -0.127 0.000 2.717 40 Y HA -0.112 4.429 4.550 -0.015 0.000 0.330 40 Y C -0.059 175.783 175.900 -0.098 0.000 1.217 40 Y CA 0.219 58.214 58.100 -0.174 0.000 1.506 40 Y CB 0.477 38.835 38.460 -0.171 0.000 1.268 40 Y HN 0.460 nan 8.280 nan 0.000 0.561 41 D N 8.619 128.570 120.400 -0.748 0.000 2.453 41 D HA 0.297 4.928 4.640 -0.015 0.000 0.238 41 D C -2.210 173.640 176.300 -0.749 0.000 1.088 41 D CA -2.671 50.973 54.000 -0.592 0.000 0.854 41 D CB 1.790 42.441 40.800 -0.248 0.000 1.076 41 D HN 0.349 nan 8.370 nan 0.000 0.533 42 P HA -0.015 nan 4.420 nan 0.000 0.236 42 P C 0.894 178.092 177.300 -0.170 0.000 1.177 42 P CA 0.424 63.274 63.100 -0.416 0.000 0.773 42 P CB 0.123 31.688 31.700 -0.225 0.000 0.878 43 S N -1.466 114.144 115.700 -0.149 0.000 2.754 43 S HA 0.105 4.567 4.470 -0.015 0.000 0.223 43 S C 0.432 175.007 174.600 -0.042 0.000 0.951 43 S CA -0.232 57.926 58.200 -0.070 0.000 0.954 43 S CB -0.930 62.236 63.200 -0.055 0.000 0.780 43 S HN -0.095 nan 8.310 nan 0.000 0.509 44 L N 2.183 123.378 121.223 -0.047 0.000 2.307 44 L HA 0.547 4.878 4.340 -0.015 0.000 0.284 44 L C -0.105 176.784 176.870 0.033 0.000 1.023 44 L CA -0.370 54.474 54.840 0.007 0.000 0.810 44 L CB 1.598 43.659 42.059 0.004 0.000 1.231 44 L HN 0.094 nan 8.230 nan 0.000 0.423 45 K N 4.293 124.720 120.400 0.045 0.000 2.138 45 K HA 0.363 4.674 4.320 -0.015 0.000 0.251 45 K C -2.221 174.419 176.600 0.066 0.000 1.015 45 K CA -1.317 54.993 56.287 0.038 0.000 0.917 45 K CB -0.045 32.465 32.500 0.017 0.000 1.021 45 K HN 0.386 nan 8.250 nan 0.000 0.485 46 P HA -0.042 nan 4.420 nan 0.000 0.268 46 P C -0.686 176.635 177.300 0.035 0.000 1.208 46 P CA -0.090 63.042 63.100 0.054 0.000 0.777 46 P CB 0.463 32.176 31.700 0.021 0.000 0.875 47 L N 1.456 122.705 121.223 0.044 0.000 2.350 47 L HA 0.302 4.633 4.340 -0.015 0.000 0.275 47 L C 0.252 177.060 176.870 -0.103 0.000 1.099 47 L CA -0.010 54.793 54.840 -0.062 0.000 0.808 47 L CB 0.985 42.985 42.059 -0.098 0.000 1.149 47 L HN 0.336 nan 8.230 nan 0.000 0.442 48 S N 2.793 118.401 115.700 -0.153 0.000 2.640 48 S HA 0.467 4.928 4.470 -0.015 0.000 0.320 48 S C -0.772 173.687 174.600 -0.235 0.000 1.097 48 S CA -0.485 57.621 58.200 -0.157 0.000 1.092 48 S CB 1.032 64.164 63.200 -0.113 0.000 0.988 48 S HN 0.316 nan 8.310 nan 0.000 0.470 49 V N 4.835 124.574 119.914 -0.292 0.000 2.313 49 V HA 0.441 4.552 4.120 -0.015 0.000 0.278 49 V C -0.320 175.534 176.094 -0.400 0.000 1.017 49 V CA -0.618 61.387 62.300 -0.492 0.000 0.823 49 V CB 1.403 32.836 31.823 -0.650 0.000 1.010 49 V HN 0.850 nan 8.190 nan 0.000 0.443 50 S N 5.045 120.586 115.700 -0.265 0.000 2.426 50 S HA 0.465 4.926 4.470 -0.015 0.000 0.236 50 S C -0.100 174.562 174.600 0.103 0.000 1.368 50 S CA -0.454 57.695 58.200 -0.085 0.000 1.154 50 S CB -0.028 63.145 63.200 -0.044 0.000 1.037 50 S HN 0.736 nan 8.310 nan 0.000 0.481 51 Y N 1.122 121.389 120.300 -0.055 0.000 2.720 51 Y HA 0.049 4.592 4.550 -0.012 0.000 0.277 51 Y C 1.556 177.430 175.900 -0.044 0.000 1.144 51 Y CA -0.706 57.356 58.100 -0.064 0.000 1.221 51 Y CB 0.154 38.566 38.460 -0.079 0.000 1.163 51 Y HN 0.650 nan 8.280 nan 0.000 0.537 52 D N 0.066 120.533 120.400 0.111 0.000 2.149 52 D HA -0.214 4.417 4.640 -0.015 0.000 0.201 52 D C 1.400 177.731 176.300 0.051 0.000 0.972 52 D CA 1.225 55.260 54.000 0.057 0.000 0.835 52 D CB 0.055 40.872 40.800 0.028 0.000 0.966 52 D HN 0.144 nan 8.370 nan 0.000 0.476 53 Q N -0.129 119.705 119.800 0.056 0.000 2.201 53 Q HA 0.439 4.770 4.340 -0.015 0.000 0.236 53 Q C -0.631 175.412 176.000 0.071 0.000 0.857 53 Q CA -0.350 55.483 55.803 0.052 0.000 1.025 53 Q CB 0.769 29.531 28.738 0.040 0.000 1.124 53 Q HN 0.417 nan 8.270 nan 0.000 0.473 54 A N 0.208 123.076 122.820 0.079 0.000 2.546 54 A HA 0.195 4.506 4.320 -0.015 0.000 0.243 54 A C -0.050 177.676 177.584 0.236 0.000 1.063 54 A CA 0.430 52.543 52.037 0.126 0.000 0.757 54 A CB 0.274 19.307 19.000 0.055 0.000 0.991 54 A HN 0.241 nan 8.150 nan 0.000 0.503 55 T N 2.946 117.692 114.554 0.319 0.000 3.053 55 T HA 0.408 4.749 4.350 -0.015 0.000 0.363 55 T C 0.339 175.168 174.700 0.215 0.000 1.239 55 T CA -0.031 62.203 62.100 0.224 0.000 1.071 55 T CB 0.104 69.054 68.868 0.136 0.000 1.089 55 T HN 0.894 nan 8.240 nan 0.000 0.527 56 S N 2.770 118.477 115.700 0.012 0.000 2.585 56 S HA 0.469 4.930 4.470 -0.015 0.000 0.273 56 S C 0.918 175.394 174.600 -0.207 0.000 1.339 56 S CA -0.776 57.130 58.200 -0.489 0.000 1.028 56 S CB 0.882 63.695 63.200 -0.644 0.000 0.906 56 S HN 0.560 nan 8.310 nan 0.000 0.528 57 L N 0.287 121.380 121.223 -0.217 0.000 2.600 57 L HA 0.417 4.748 4.340 -0.015 0.000 0.213 57 L C 0.671 177.504 176.870 -0.062 0.000 1.045 57 L CA -0.240 54.543 54.840 -0.095 0.000 0.863 57 L CB -0.059 41.964 42.059 -0.061 0.000 1.189 57 L HN 0.885 nan 8.230 nan 0.000 0.484 58 R N -0.371 120.080 120.500 -0.080 0.000 2.739 58 R HA 0.512 4.843 4.340 -0.015 0.000 0.266 58 R C -1.733 174.505 176.300 -0.104 0.000 1.044 58 R CA -0.564 55.517 56.100 -0.033 0.000 0.885 58 R CB 1.141 31.411 30.300 -0.049 0.000 1.260 58 R HN -0.025 nan 8.270 nan 0.000 0.477 59 I N 2.428 122.910 120.570 -0.146 0.000 2.404 59 I HA 0.553 4.715 4.170 -0.015 0.000 0.293 59 I C -1.467 174.530 176.117 -0.199 0.000 0.992 59 I CA -1.471 59.648 61.300 -0.303 0.000 1.149 59 I CB 1.649 39.235 38.000 -0.691 0.000 1.315 59 I HN 0.705 nan 8.210 nan 0.000 0.446 60 L N 8.304 129.439 121.223 -0.145 0.000 2.385 60 L HA 0.524 4.855 4.340 -0.015 0.000 0.273 60 L C -1.038 175.801 176.870 -0.053 0.000 0.990 60 L CA -0.280 54.501 54.840 -0.098 0.000 0.821 60 L CB 1.630 43.635 42.059 -0.090 0.000 1.279 60 L HN 0.554 nan 8.230 nan 0.000 0.412 61 N N 2.855 121.523 118.700 -0.054 0.000 2.469 61 N HA 0.124 4.855 4.740 -0.015 0.000 0.239 61 N C -0.109 175.362 175.510 -0.065 0.000 1.053 61 N CA -0.172 52.864 53.050 -0.024 0.000 0.937 61 N CB 0.452 38.927 38.487 -0.020 0.000 1.163 61 N HN 0.789 nan 8.380 nan 0.000 0.509 62 N N 2.712 121.331 118.700 -0.136 0.000 2.314 62 N HA 0.124 4.856 4.740 -0.015 0.000 0.200 62 N C 1.040 176.442 175.510 -0.179 0.000 1.135 62 N CA 0.277 53.214 53.050 -0.188 0.000 0.835 62 N CB -0.057 38.256 38.487 -0.289 0.000 0.989 62 N HN 0.556 nan 8.380 nan 0.000 0.478 63 G N 0.441 109.197 108.800 -0.074 0.000 2.184 63 G HA2 -0.355 3.596 3.960 -0.015 0.000 0.264 63 G HA3 -0.355 3.596 3.960 -0.015 0.000 0.264 63 G C 0.652 175.662 174.900 0.183 0.000 0.975 63 G CA 0.842 45.975 45.100 0.055 0.000 0.642 63 G HN 0.782 nan 8.290 nan 0.000 0.536 64 H N -2.082 117.077 119.070 0.149 0.000 3.400 64 H HA 0.697 5.255 4.556 0.004 0.000 0.251 64 H C 0.799 176.299 175.328 0.286 0.000 1.040 64 H CA 0.975 57.196 56.048 0.288 0.000 1.175 64 H CB 0.300 30.136 29.762 0.123 0.000 1.487 64 H HN 1.362 nan 8.280 nan 0.000 0.505 65 A N 1.111 123.912 122.820 -0.032 0.000 2.467 65 A HA 0.485 4.796 4.320 -0.015 0.000 0.301 65 A C -1.932 175.645 177.584 -0.010 0.000 1.126 65 A CA -0.702 51.327 52.037 -0.015 0.000 0.632 65 A CB 0.568 19.520 19.000 -0.079 0.000 1.331 65 A HN 0.241 nan 8.150 nan 0.000 0.482 66 F N 0.128 120.105 119.950 0.045 0.000 2.469 66 F HA 0.719 5.223 4.527 -0.038 0.000 0.332 66 F C -0.352 175.406 175.800 -0.069 0.000 1.103 66 F CA -0.882 57.067 58.000 -0.086 0.000 0.979 66 F CB 1.179 40.077 39.000 -0.170 0.000 1.137 66 F HN 0.482 nan 8.300 nan 0.000 0.463 67 N N 2.289 120.981 118.700 -0.014 0.000 2.419 67 N HA 0.460 5.191 4.740 -0.015 0.000 0.277 67 N C -1.406 173.981 175.510 -0.204 0.000 1.006 67 N CA -0.823 52.166 53.050 -0.102 0.000 0.923 67 N CB 2.198 40.624 38.487 -0.101 0.000 1.140 67 N HN 0.435 nan 8.380 nan 0.000 0.488 68 V N 2.764 122.400 119.914 -0.465 0.000 2.385 68 V HA 0.143 4.254 4.120 -0.015 0.000 0.269 68 V C 0.029 175.880 176.094 -0.406 0.000 1.043 68 V CA -0.261 61.677 62.300 -0.603 0.000 0.906 68 V CB 0.760 31.928 31.823 -1.091 0.000 0.995 68 V HN 0.648 nan 8.190 nan 0.000 0.467 69 E N 4.346 124.348 120.200 -0.329 0.000 2.175 69 E HA 0.580 4.921 4.350 -0.015 0.000 0.278 69 E C -1.278 175.144 176.600 -0.298 0.000 0.969 69 E CA -0.352 55.942 56.400 -0.177 0.000 0.796 69 E CB 1.714 31.344 29.700 -0.117 0.000 1.104 69 E HN 0.507 nan 8.360 nan 0.000 0.395 70 F N 0.776 120.721 119.950 -0.009 0.000 2.507 70 F HA 0.189 4.708 4.527 -0.013 0.000 0.327 70 F C 0.396 176.222 175.800 0.042 0.000 1.068 70 F CA -1.092 56.923 58.000 0.025 0.000 0.965 70 F CB 1.174 40.184 39.000 0.016 0.000 1.192 70 F HN 0.324 nan 8.300 nan 0.000 0.476 71 D N 1.302 121.837 120.400 0.225 0.000 2.339 71 D HA 0.092 4.723 4.640 -0.015 0.000 0.256 71 D C -0.016 176.401 176.300 0.195 0.000 1.214 71 D CA -0.098 54.002 54.000 0.167 0.000 0.877 71 D CB 0.452 41.325 40.800 0.122 0.000 1.111 71 D HN 0.521 nan 8.370 nan 0.000 0.478 72 D N 0.979 121.516 120.400 0.227 0.000 2.501 72 D HA -0.033 4.598 4.640 -0.015 0.000 0.224 72 D C 0.510 176.994 176.300 0.306 0.000 1.202 72 D CA -0.184 53.986 54.000 0.283 0.000 0.829 72 D CB -0.383 40.724 40.800 0.512 0.000 1.023 72 D HN 0.190 nan 8.370 nan 0.000 0.499 73 S N -1.501 114.329 115.700 0.216 0.000 2.556 73 S HA 0.201 4.662 4.470 -0.015 0.000 0.216 73 S C 0.627 175.300 174.600 0.123 0.000 0.970 73 S CA -0.346 57.972 58.200 0.197 0.000 0.912 73 S CB 0.234 63.524 63.200 0.150 0.000 0.790 73 S HN 0.187 nan 8.310 nan 0.000 0.504 74 Q N 0.305 120.157 119.800 0.087 0.000 2.495 74 Q HA 0.383 4.714 4.340 -0.015 0.000 0.287 74 Q C -1.827 174.177 176.000 0.006 0.000 1.078 74 Q CA -0.900 54.928 55.803 0.043 0.000 0.793 74 Q CB 1.336 30.098 28.738 0.040 0.000 1.459 74 Q HN 0.066 nan 8.270 nan 0.000 0.422 75 D N 1.689 122.078 120.400 -0.019 0.000 2.398 75 D HA 0.085 4.716 4.640 -0.015 0.000 0.250 75 D C -0.014 176.279 176.300 -0.010 0.000 1.287 75 D CA 0.568 54.543 54.000 -0.042 0.000 0.992 75 D CB 0.551 41.321 40.800 -0.050 0.000 1.071 75 D HN 0.318 nan 8.370 nan 0.000 0.514 76 K N 0.505 120.906 120.400 0.002 0.000 2.362 76 K HA 0.324 4.635 4.320 -0.015 0.000 0.203 76 K C 0.278 176.900 176.600 0.036 0.000 1.198 76 K CA 0.009 56.312 56.287 0.027 0.000 0.908 76 K CB 0.862 33.391 32.500 0.049 0.000 1.236 76 K HN 0.210 nan 8.250 nan 0.000 0.487 77 A N 1.890 124.720 122.820 0.016 0.000 2.340 77 A HA 0.555 4.866 4.320 -0.015 0.000 0.297 77 A C -0.813 176.838 177.584 0.112 0.000 1.195 77 A CA -0.597 51.470 52.037 0.050 0.000 0.769 77 A CB 0.819 19.680 19.000 -0.232 0.000 1.163 77 A HN 0.035 nan 8.150 nan 0.000 0.472 78 V N 0.815 120.846 119.914 0.195 0.000 2.888 78 V HA 0.746 4.857 4.120 -0.015 0.000 0.309 78 V C -0.908 175.215 176.094 0.050 0.000 1.114 78 V CA -0.870 61.494 62.300 0.107 0.000 0.940 78 V CB 1.630 33.453 31.823 -0.000 0.000 1.021 78 V HN 0.739 nan 8.190 nan 0.000 0.426 79 L N 3.575 124.761 121.223 -0.061 0.000 2.309 79 L HA 0.725 5.056 4.340 -0.015 0.000 0.282 79 L C -0.093 176.687 176.870 -0.151 0.000 1.036 79 L CA -0.492 54.185 54.840 -0.271 0.000 0.806 79 L CB 1.791 43.463 42.059 -0.645 0.000 1.220 79 L HN 0.843 nan 8.230 nan 0.000 0.429 80 K N 1.917 122.219 120.400 -0.162 0.000 2.509 80 K HA 0.737 5.048 4.320 -0.015 0.000 0.266 80 K C -0.348 176.178 176.600 -0.123 0.000 0.987 80 K CA -0.500 55.730 56.287 -0.095 0.000 0.868 80 K CB 2.303 34.767 32.500 -0.060 0.000 1.421 80 K HN 0.750 nan 8.250 nan 0.000 0.444 81 G N 0.092 108.844 108.800 -0.080 0.000 2.741 81 G HA2 0.113 4.065 3.960 -0.015 0.000 0.222 81 G HA3 0.113 4.065 3.960 -0.015 0.000 0.222 81 G C 0.440 175.289 174.900 -0.084 0.000 1.364 81 G CA 0.004 45.066 45.100 -0.064 0.000 0.866 81 G HN 1.283 nan 8.290 nan 0.000 0.555 82 G N -0.951 107.837 108.800 -0.020 0.000 2.565 82 G HA2 -0.054 3.897 3.960 -0.015 0.000 0.295 82 G HA3 -0.054 3.897 3.960 -0.015 0.000 0.295 82 G C -0.459 174.458 174.900 0.027 0.000 1.165 82 G CA 1.466 46.591 45.100 0.042 0.000 0.977 82 G HN 1.609 nan 8.290 nan 0.000 0.546 83 P HA 0.289 nan 4.420 nan 0.000 0.249 83 P C 0.597 177.875 177.300 -0.038 0.000 1.229 83 P CA 0.415 63.511 63.100 -0.006 0.000 0.788 83 P CB 0.029 31.730 31.700 0.000 0.000 1.072 84 L N 0.412 121.590 121.223 -0.074 0.000 2.307 84 L HA 0.372 4.703 4.340 -0.015 0.000 0.282 84 L C 0.238 177.143 176.870 0.058 0.000 1.051 84 L CA -0.614 54.202 54.840 -0.039 0.000 0.804 84 L CB 0.787 42.743 42.059 -0.171 0.000 1.197 84 L HN -0.269 nan 8.230 nan 0.000 0.431 85 D N 2.355 122.836 120.400 0.135 0.000 2.233 85 D HA 0.520 5.151 4.640 -0.015 0.000 0.240 85 D C 0.568 176.926 176.300 0.095 0.000 1.074 85 D CA 0.566 54.617 54.000 0.086 0.000 0.838 85 D CB 1.907 42.741 40.800 0.057 0.000 1.124 85 D HN 0.760 nan 8.370 nan 0.000 0.475 86 G N 2.668 111.487 108.800 0.031 0.000 2.553 86 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.242 86 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.242 86 G C -0.474 174.431 174.900 0.009 0.000 1.277 86 G CA -0.312 44.772 45.100 -0.025 0.000 0.910 86 G HN 0.537 nan 8.290 nan 0.000 0.576 87 T N 0.262 114.762 114.554 -0.089 0.000 2.829 87 T HA 0.636 4.977 4.350 -0.015 0.000 0.280 87 T C -1.065 173.529 174.700 -0.176 0.000 0.999 87 T CA -0.177 61.885 62.100 -0.064 0.000 0.983 87 T CB 1.707 70.509 68.868 -0.109 0.000 0.968 87 T HN 0.546 nan 8.240 nan 0.000 0.446 88 Y N 1.101 121.303 120.300 -0.163 0.000 2.350 88 Y HA 0.510 5.051 4.550 -0.016 0.000 0.338 88 Y C 0.736 176.525 175.900 -0.185 0.000 0.961 88 Y CA -1.172 56.829 58.100 -0.164 0.000 1.100 88 Y CB 1.635 40.039 38.460 -0.093 0.000 1.179 88 Y HN 0.330 nan 8.280 nan 0.000 0.454 89 R N 2.420 122.728 120.500 -0.320 0.000 2.349 89 R HA 0.346 4.677 4.340 -0.015 0.000 0.299 89 R C -1.013 175.202 176.300 -0.141 0.000 1.027 89 R CA -1.065 54.827 56.100 -0.347 0.000 0.958 89 R CB 1.072 30.889 30.300 -0.806 0.000 1.047 89 R HN 0.547 nan 8.270 nan 0.000 0.468 90 L N 4.555 125.752 121.223 -0.043 0.000 2.477 90 L HA 0.049 4.380 4.340 -0.015 0.000 0.272 90 L C 0.626 177.458 176.870 -0.064 0.000 1.157 90 L CA 0.839 55.533 54.840 -0.243 0.000 0.889 90 L CB 0.430 42.172 42.059 -0.529 0.000 1.158 90 L HN 0.786 nan 8.230 nan 0.000 0.473 91 I N 2.849 123.438 120.570 0.031 0.000 2.810 91 I HA 0.126 4.287 4.170 -0.015 0.000 0.262 91 I C 0.017 176.219 176.117 0.142 0.000 1.131 91 I CA 0.232 61.627 61.300 0.158 0.000 1.453 91 I CB 0.252 38.342 38.000 0.150 0.000 1.161 91 I HN 0.887 nan 8.210 nan 0.000 0.444 92 Q N 0.058 119.911 119.800 0.087 0.000 2.630 92 Q HA 0.420 4.751 4.340 -0.015 0.000 0.295 92 Q C -1.122 174.990 176.000 0.186 0.000 0.944 92 Q CA -0.806 55.096 55.803 0.166 0.000 0.766 92 Q CB 1.395 30.154 28.738 0.035 0.000 1.471 92 Q HN 0.177 nan 8.270 nan 0.000 0.416 93 F N -1.224 118.831 119.950 0.175 0.000 2.603 93 F HA 0.932 5.455 4.527 -0.007 0.000 0.317 93 F C -0.859 174.921 175.800 -0.034 0.000 1.066 93 F CA -0.590 57.409 58.000 -0.001 0.000 0.941 93 F CB 2.013 40.972 39.000 -0.069 0.000 1.291 93 F HN 0.885 nan 8.300 nan 0.000 0.472 94 H N -0.647 118.465 119.070 0.070 0.000 2.932 94 H HA 0.590 5.140 4.556 -0.009 0.000 0.307 94 H C -2.361 172.770 175.328 -0.329 0.000 1.391 94 H CA -1.165 54.762 56.048 -0.202 0.000 1.130 94 H CB 1.511 31.175 29.762 -0.163 0.000 1.836 94 H HN 0.677 nan 8.280 nan 0.000 0.522 95 F N -0.100 119.767 119.950 -0.139 0.000 2.611 95 F HA 0.492 5.005 4.527 -0.023 0.000 0.324 95 F C 0.149 175.943 175.800 -0.010 0.000 1.061 95 F CA -0.721 57.306 58.000 0.044 0.000 0.954 95 F CB 1.869 41.038 39.000 0.282 0.000 1.301 95 F HN 0.425 nan 8.300 nan 0.000 0.482 96 H N 0.003 119.408 119.070 0.558 0.000 2.538 96 H HA 0.425 4.976 4.556 -0.009 0.000 0.353 96 H C -1.472 174.184 175.328 0.546 0.000 1.109 96 H CA -0.955 55.307 56.048 0.357 0.000 1.192 96 H CB 2.122 32.049 29.762 0.275 0.000 1.555 96 H HN 0.834 nan 8.280 nan 0.000 0.518 97 W N 1.155 122.680 121.300 0.375 0.000 3.042 97 W HA 0.663 5.303 4.660 -0.033 0.000 0.342 97 W C -0.675 176.021 176.519 0.294 0.000 1.240 97 W CA -1.339 56.181 57.345 0.292 0.000 1.166 97 W CB 0.504 30.159 29.460 0.324 0.000 1.469 97 W HN 0.700 nan 8.180 nan 0.000 0.579 98 G N -0.131 108.896 108.800 0.379 0.000 2.642 98 G HA2 0.425 4.376 3.960 -0.015 0.000 0.291 98 G HA3 0.425 4.376 3.960 -0.015 0.000 0.291 98 G C 0.272 175.369 174.900 0.329 0.000 1.345 98 G CA -0.363 44.923 45.100 0.310 0.000 1.043 98 G HN 0.874 nan 8.290 nan 0.000 0.528 99 S N -1.467 114.395 115.700 0.270 0.000 2.486 99 S HA 0.281 4.742 4.470 -0.015 0.000 0.220 99 S C 0.610 175.311 174.600 0.168 0.000 1.011 99 S CA 0.096 58.427 58.200 0.218 0.000 0.921 99 S CB -0.152 63.161 63.200 0.189 0.000 0.785 99 S HN 0.265 nan 8.310 nan 0.000 0.517 100 L N 1.229 122.541 121.223 0.147 0.000 2.303 100 L HA 0.566 4.897 4.340 -0.015 0.000 0.256 100 L C 0.037 176.955 176.870 0.080 0.000 1.034 100 L CA -0.555 54.344 54.840 0.099 0.000 0.832 100 L CB 0.393 42.498 42.059 0.075 0.000 1.403 100 L HN -0.088 nan 8.230 nan 0.000 0.419 101 D N 0.985 121.414 120.400 0.049 0.000 2.264 101 D HA -0.071 4.560 4.640 -0.015 0.000 0.208 101 D C 1.778 178.076 176.300 -0.002 0.000 0.966 101 D CA 1.407 55.426 54.000 0.030 0.000 0.864 101 D CB 0.155 40.966 40.800 0.017 0.000 0.933 101 D HN 0.876 nan 8.370 nan 0.000 0.499 102 G N 0.128 108.921 108.800 -0.012 0.000 2.776 102 G HA2 -0.073 3.878 3.960 -0.015 0.000 0.209 102 G HA3 -0.073 3.878 3.960 -0.015 0.000 0.209 102 G C 0.565 175.410 174.900 -0.091 0.000 1.145 102 G CA 0.122 45.191 45.100 -0.052 0.000 0.791 102 G HN 0.378 nan 8.290 nan 0.000 0.530 103 Q N -3.251 116.494 119.800 -0.090 0.000 2.553 103 Q HA 0.659 4.990 4.340 -0.015 0.000 0.293 103 Q C 0.202 176.020 176.000 -0.304 0.000 1.038 103 Q CA -0.548 55.098 55.803 -0.261 0.000 0.777 103 Q CB 1.717 30.351 28.738 -0.173 0.000 1.487 103 Q HN 0.302 nan 8.270 nan 0.000 0.426 104 G N 0.532 108.879 108.800 -0.755 0.000 3.514 104 G HA2 -0.179 3.772 3.960 -0.015 0.000 0.197 104 G HA3 -0.179 3.772 3.960 -0.015 0.000 0.197 104 G C 0.099 174.794 174.900 -0.342 0.000 1.098 104 G CA 0.039 44.841 45.100 -0.497 0.000 0.884 104 G HN 1.104 nan 8.290 nan 0.000 0.433 105 S N 0.753 116.362 115.700 -0.151 0.000 2.584 105 S HA 0.486 4.947 4.470 -0.015 0.000 0.270 105 S C 0.903 175.543 174.600 0.067 0.000 1.346 105 S CA 0.889 59.177 58.200 0.148 0.000 1.018 105 S CB 1.879 65.345 63.200 0.445 0.000 0.899 105 S HN 0.455 nan 8.310 nan 0.000 0.542 106 E N 0.920 121.254 120.200 0.224 0.000 2.045 106 E HA 0.019 4.360 4.350 -0.015 0.000 0.190 106 E C 0.010 176.646 176.600 0.059 0.000 0.968 106 E CA 0.495 56.985 56.400 0.151 0.000 0.813 106 E CB -0.218 29.507 29.700 0.043 0.000 0.780 106 E HN 0.790 nan 8.360 nan 0.000 0.455 107 H N 0.552 119.763 119.070 0.235 0.000 2.757 107 H HA 0.094 4.640 4.556 -0.015 0.000 0.370 107 H C 0.051 175.585 175.328 0.343 0.000 1.172 107 H CA 0.666 56.873 56.048 0.265 0.000 1.426 107 H CB 0.744 30.669 29.762 0.271 0.000 1.438 107 H HN 0.044 nan 8.280 nan 0.000 0.612 108 T N -1.268 113.455 114.554 0.282 0.000 2.900 108 T HA 0.569 4.910 4.350 -0.015 0.000 0.295 108 T C -0.989 173.705 174.700 -0.010 0.000 1.044 108 T CA -1.052 61.093 62.100 0.075 0.000 0.995 108 T CB 1.137 69.996 68.868 -0.014 0.000 1.072 108 T HN 0.281 nan 8.240 nan 0.000 0.473 109 V N 2.708 122.552 119.914 -0.117 0.000 2.326 109 V HA 0.355 4.466 4.120 -0.015 0.000 0.281 109 V C -0.391 175.622 176.094 -0.136 0.000 1.015 109 V CA -0.685 61.519 62.300 -0.160 0.000 0.823 109 V CB 0.569 32.331 31.823 -0.101 0.000 1.009 109 V HN 1.124 nan 8.190 nan 0.000 0.436 110 D N 4.995 125.316 120.400 -0.132 0.000 2.689 110 D HA -0.172 4.459 4.640 -0.015 0.000 0.237 110 D C 0.986 177.242 176.300 -0.074 0.000 1.148 110 D CA 0.733 54.687 54.000 -0.077 0.000 0.656 110 D CB -0.416 40.363 40.800 -0.035 0.000 1.050 110 D HN 0.809 nan 8.370 nan 0.000 0.426 111 K N -2.486 117.865 120.400 -0.082 0.000 3.363 111 K HA -0.277 4.034 4.320 -0.015 0.000 0.313 111 K C 0.537 177.069 176.600 -0.114 0.000 1.259 111 K CA 1.254 57.495 56.287 -0.077 0.000 0.942 111 K CB -1.473 30.996 32.500 -0.053 0.000 1.229 111 K HN 0.638 nan 8.250 nan 0.000 0.440 112 K N 2.361 122.664 120.400 -0.162 0.000 2.349 112 K HA 0.117 4.428 4.320 -0.015 0.000 0.288 112 K C -0.459 175.939 176.600 -0.336 0.000 1.058 112 K CA -0.020 56.109 56.287 -0.263 0.000 0.953 112 K CB 0.474 32.772 32.500 -0.336 0.000 0.997 112 K HN 0.003 nan 8.250 nan 0.000 0.477 113 K N 3.750 123.963 120.400 -0.313 0.000 2.201 113 K HA 0.166 4.477 4.320 -0.015 0.000 0.278 113 K C -0.781 175.596 176.600 -0.373 0.000 1.027 113 K CA -0.536 55.574 56.287 -0.294 0.000 0.909 113 K CB 0.790 33.114 32.500 -0.292 0.000 1.062 113 K HN 0.381 nan 8.250 nan 0.000 0.465 114 Y N 0.054 120.243 120.300 -0.184 0.000 2.374 114 Y HA 0.180 4.720 4.550 -0.016 0.000 0.322 114 Y C 1.400 177.278 175.900 -0.038 0.000 1.275 114 Y CA -0.193 57.851 58.100 -0.093 0.000 1.307 114 Y CB 1.252 39.694 38.460 -0.031 0.000 1.282 114 Y HN 0.749 nan 8.280 nan 0.000 0.509 115 A N 1.079 124.014 122.820 0.192 0.000 2.067 115 A HA 0.376 4.687 4.320 -0.015 0.000 0.219 115 A C 0.785 178.485 177.584 0.193 0.000 1.158 115 A CA 1.532 53.643 52.037 0.124 0.000 0.661 115 A CB -0.508 18.550 19.000 0.096 0.000 0.801 115 A HN 0.741 nan 8.150 nan 0.000 0.452 116 A N -1.694 121.293 122.820 0.278 0.000 2.536 116 A HA 0.688 4.999 4.320 -0.015 0.000 0.293 116 A C -1.004 176.836 177.584 0.426 0.000 1.119 116 A CA -0.107 52.156 52.037 0.377 0.000 0.654 116 A CB 0.761 19.986 19.000 0.375 0.000 1.291 116 A HN 0.261 nan 8.150 nan 0.000 0.439 117 E N -0.305 120.182 120.200 0.478 0.000 2.347 117 E HA 0.472 4.813 4.350 -0.015 0.000 0.285 117 E C -2.260 174.512 176.600 0.286 0.000 0.925 117 E CA -0.610 56.008 56.400 0.364 0.000 0.779 117 E CB 1.730 31.625 29.700 0.324 0.000 1.233 117 E HN 0.852 nan 8.360 nan 0.000 0.414 118 L N 4.211 125.526 121.223 0.154 0.000 2.309 118 L HA 0.503 4.835 4.340 -0.015 0.000 0.282 118 L C -1.504 175.340 176.870 -0.043 0.000 1.036 118 L CA -0.131 54.625 54.840 -0.140 0.000 0.806 118 L CB 1.207 43.165 42.059 -0.168 0.000 1.220 118 L HN 0.642 nan 8.230 nan 0.000 0.429 119 H N 5.086 124.023 119.070 -0.221 0.000 2.547 119 H HA 0.567 5.114 4.556 -0.015 0.000 0.342 119 H C -1.200 173.999 175.328 -0.215 0.000 1.048 119 H CA -0.887 55.068 56.048 -0.156 0.000 1.204 119 H CB 1.637 31.328 29.762 -0.118 0.000 1.493 119 H HN 0.462 nan 8.280 nan 0.000 0.511 120 L N 4.157 125.403 121.223 0.039 0.000 2.298 120 L HA 0.343 4.674 4.340 -0.015 0.000 0.284 120 L C -0.581 176.217 176.870 -0.120 0.000 1.013 120 L CA -0.707 54.125 54.840 -0.013 0.000 0.824 120 L CB 1.577 43.672 42.059 0.059 0.000 1.221 120 L HN 0.353 nan 8.230 nan 0.000 0.418 121 V N 2.369 122.160 119.914 -0.204 0.000 2.427 121 V HA 0.491 4.602 4.120 -0.015 0.000 0.286 121 V C -0.664 175.286 176.094 -0.241 0.000 1.034 121 V CA -0.676 61.569 62.300 -0.092 0.000 0.893 121 V CB 1.173 33.050 31.823 0.089 0.000 0.982 121 V HN 0.675 nan 8.190 nan 0.000 0.452 122 H N 3.052 122.210 119.070 0.146 0.000 2.717 122 H HA 0.604 5.152 4.556 -0.012 0.000 0.366 122 H C -0.946 174.636 175.328 0.423 0.000 1.132 122 H CA -0.660 55.510 56.048 0.203 0.000 1.180 122 H CB 1.595 31.419 29.762 0.102 0.000 1.678 122 H HN 0.803 nan 8.280 nan 0.000 0.537 123 W N 1.593 123.147 121.300 0.423 0.000 2.632 123 W HA 0.425 5.076 4.660 -0.015 0.000 0.328 123 W C -0.592 175.996 176.519 0.115 0.000 1.044 123 W CA -0.953 56.601 57.345 0.348 0.000 1.225 123 W CB 0.777 30.465 29.460 0.380 0.000 1.396 123 W HN 0.478 nan 8.180 nan 0.000 0.499 124 N N 3.628 122.316 118.700 -0.020 0.000 2.414 124 N HA -0.060 4.671 4.740 -0.015 0.000 0.268 124 N C 0.786 176.195 175.510 -0.170 0.000 1.286 124 N CA 0.763 53.469 53.050 -0.572 0.000 0.896 124 N CB 0.763 38.946 38.487 -0.507 0.000 1.093 124 N HN 0.545 nan 8.380 nan 0.000 0.480 128 Y N 2.539 122.885 120.300 0.077 0.000 2.716 128 Y HA 0.002 4.543 4.550 -0.015 0.000 0.302 128 Y C 1.980 177.943 175.900 0.106 0.000 1.160 128 Y CA 1.157 59.304 58.100 0.078 0.000 1.362 128 Y CB -0.015 38.471 38.460 0.044 0.000 0.988 128 Y HN 0.606 nan 8.280 nan 0.000 0.546 129 G N 0.478 109.454 108.800 0.294 0.000 2.609 129 G HA2 -0.404 3.547 3.960 -0.015 0.000 0.235 129 G HA3 -0.404 3.547 3.960 -0.015 0.000 0.235 129 G C -0.050 174.947 174.900 0.161 0.000 1.177 129 G CA 0.948 46.198 45.100 0.250 0.000 0.707 129 G HN 0.547 nan 8.290 nan 0.000 0.513 130 D N -1.921 118.408 120.400 -0.117 0.000 2.610 130 D HA 0.584 5.215 4.640 -0.015 0.000 0.271 130 D C 0.643 176.400 176.300 -0.904 0.000 1.174 130 D CA -0.388 53.215 54.000 -0.663 0.000 0.949 130 D CB 0.021 40.629 40.800 -0.320 0.000 1.430 130 D HN 0.254 nan 8.370 nan 0.000 0.467 131 F N 0.452 119.610 119.950 -1.319 0.000 2.234 131 F HA 0.129 4.649 4.527 -0.012 0.000 0.299 131 F C 1.960 177.532 175.800 -0.380 0.000 1.087 131 F CA 1.982 59.419 58.000 -0.937 0.000 1.340 131 F CB -0.115 38.396 39.000 -0.816 0.000 1.031 131 F HN 0.470 nan 8.300 nan 0.000 0.500 132 G N 0.382 108.974 108.800 -0.348 0.000 2.394 132 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.215 132 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.215 132 G C 1.750 176.479 174.900 -0.285 0.000 1.165 132 G CA 0.346 45.274 45.100 -0.288 0.000 0.784 132 G HN 0.148 nan 8.290 nan 0.000 0.535 133 K N 0.800 121.066 120.400 -0.223 0.000 2.148 133 K HA 0.062 4.373 4.320 -0.015 0.000 0.204 133 K C 2.864 179.303 176.600 -0.267 0.000 1.050 133 K CA 1.037 57.219 56.287 -0.175 0.000 0.942 133 K CB -0.384 32.084 32.500 -0.054 0.000 0.724 133 K HN 0.260 nan 8.250 nan 0.000 0.446 134 A N 1.236 123.906 122.820 -0.249 0.000 1.902 134 A HA -0.128 4.184 4.320 -0.015 0.000 0.217 134 A C 2.241 179.622 177.584 -0.338 0.000 1.181 134 A CA 1.826 53.730 52.037 -0.221 0.000 0.623 134 A CB -0.732 18.306 19.000 0.063 0.000 0.818 134 A HN 0.174 nan 8.150 nan 0.000 0.443 135 V N -2.350 117.292 119.914 -0.453 0.000 2.913 135 V HA -0.194 3.917 4.120 -0.015 0.000 0.260 135 V C 1.566 177.504 176.094 -0.261 0.000 1.098 135 V CA 1.941 64.009 62.300 -0.387 0.000 1.121 135 V CB -1.153 30.359 31.823 -0.518 0.000 0.714 135 V HN 0.638 nan 8.190 nan 0.000 0.487 136 Q N 0.358 119.992 119.800 -0.277 0.000 2.365 136 Q HA 0.202 4.533 4.340 -0.015 0.000 0.203 136 Q C -0.116 175.737 176.000 -0.245 0.000 0.929 136 Q CA 0.152 55.824 55.803 -0.218 0.000 0.948 136 Q CB 0.198 28.817 28.738 -0.198 0.000 1.043 136 Q HN 0.683 nan 8.270 nan 0.000 0.505 137 Q N -0.452 119.164 119.800 -0.307 0.000 2.375 137 Q HA 0.237 4.568 4.340 -0.015 0.000 0.271 137 Q C -2.215 173.696 176.000 -0.148 0.000 1.074 137 Q CA -2.277 53.325 55.803 -0.335 0.000 0.808 137 Q CB 1.535 29.788 28.738 -0.808 0.000 1.327 137 Q HN -0.128 nan 8.270 nan 0.000 0.441 138 P HA -0.130 nan 4.420 nan 0.000 0.220 138 P C 0.221 177.553 177.300 0.054 0.000 1.148 138 P CA 1.301 64.404 63.100 0.005 0.000 0.803 138 P CB 0.307 32.020 31.700 0.022 0.000 0.782 139 D N -1.804 118.657 120.400 0.101 0.000 2.643 139 D HA 0.146 4.777 4.640 -0.015 0.000 0.244 139 D C 1.536 178.017 176.300 0.301 0.000 1.257 139 D CA -0.412 53.711 54.000 0.205 0.000 0.831 139 D CB -1.005 39.932 40.800 0.228 0.000 1.043 139 D HN 0.024 nan 8.370 nan 0.000 0.488 140 G N 0.120 109.023 108.800 0.172 0.000 2.421 140 G HA2 0.111 4.062 3.960 -0.015 0.000 0.217 140 G HA3 0.111 4.062 3.960 -0.015 0.000 0.217 140 G C 0.603 175.697 174.900 0.324 0.000 1.143 140 G CA 0.237 45.441 45.100 0.174 0.000 0.784 140 G HN 0.301 nan 8.290 nan 0.000 0.541 141 L N -0.128 121.289 121.223 0.322 0.000 2.370 141 L HA 0.732 5.064 4.340 -0.015 0.000 0.266 141 L C -0.694 176.270 176.870 0.158 0.000 1.002 141 L CA -1.109 53.935 54.840 0.340 0.000 0.818 141 L CB 2.466 44.632 42.059 0.178 0.000 1.325 141 L HN 0.030 nan 8.230 nan 0.000 0.418 142 A N 2.312 125.149 122.820 0.028 0.000 2.335 142 A HA 0.763 5.074 4.320 -0.015 0.000 0.304 142 A C -1.052 176.408 177.584 -0.206 0.000 1.118 142 A CA -0.459 51.353 52.037 -0.375 0.000 0.757 142 A CB 1.590 20.048 19.000 -0.903 0.000 1.188 142 A HN 0.351 nan 8.150 nan 0.000 0.460 143 V N 3.852 123.473 119.914 -0.487 0.000 2.409 143 V HA 0.323 4.434 4.120 -0.015 0.000 0.291 143 V C -0.028 175.827 176.094 -0.399 0.000 1.020 143 V CA -0.437 61.549 62.300 -0.523 0.000 0.848 143 V CB 1.499 32.606 31.823 -1.193 0.000 0.990 143 V HN 0.827 nan 8.190 nan 0.000 0.430 144 L N 4.494 125.659 121.223 -0.096 0.000 2.315 144 L HA 0.544 4.875 4.340 -0.015 0.000 0.283 144 L C 0.843 177.772 176.870 0.097 0.000 1.089 144 L CA 0.125 54.956 54.840 -0.015 0.000 0.833 144 L CB 0.886 42.982 42.059 0.062 0.000 1.170 144 L HN 0.826 nan 8.230 nan 0.000 0.442 145 G N 5.952 114.861 108.800 0.181 0.000 2.368 145 G HA2 0.641 4.592 3.960 -0.015 0.000 0.320 145 G HA3 0.641 4.592 3.960 -0.015 0.000 0.320 145 G C -0.745 174.155 174.900 -0.000 0.000 1.158 145 G CA -0.388 44.884 45.100 0.286 0.000 0.912 145 G HN 0.521 nan 8.290 nan 0.000 0.456 146 I N 2.174 122.732 120.570 -0.019 0.000 2.439 146 I HA 0.288 4.449 4.170 -0.015 0.000 0.285 146 I C -0.703 175.366 176.117 -0.080 0.000 1.021 146 I CA -0.671 60.584 61.300 -0.075 0.000 1.091 146 I CB 1.837 39.846 38.000 0.015 0.000 1.242 146 I HN 0.257 nan 8.210 nan 0.000 0.439 147 F N 6.031 125.986 119.950 0.008 0.000 2.459 147 F HA 0.320 4.838 4.527 -0.015 0.000 0.346 147 F C 0.050 175.814 175.800 -0.060 0.000 1.128 147 F CA -0.161 57.768 58.000 -0.119 0.000 1.268 147 F CB 0.409 39.003 39.000 -0.676 0.000 1.161 147 F HN 0.159 nan 8.300 nan 0.000 0.583 148 L N 2.604 123.984 121.223 0.262 0.000 2.346 148 L HA 0.538 4.869 4.340 -0.015 0.000 0.274 148 L C -0.491 176.523 176.870 0.240 0.000 1.007 148 L CA -0.882 54.079 54.840 0.202 0.000 0.818 148 L CB 1.956 44.129 42.059 0.191 0.000 1.284 148 L HN 0.631 nan 8.230 nan 0.000 0.424 149 K N 0.763 121.278 120.400 0.192 0.000 2.400 149 K HA 0.841 5.152 4.320 -0.015 0.000 0.246 149 K C -1.332 175.320 176.600 0.087 0.000 0.995 149 K CA -0.965 55.441 56.287 0.197 0.000 0.840 149 K CB 1.785 34.447 32.500 0.270 0.000 1.293 149 K HN 0.111 nan 8.250 nan 0.000 0.445 150 V N 1.395 121.344 119.914 0.057 0.000 2.406 150 V HA 0.561 4.672 4.120 -0.015 0.000 0.272 150 V C 0.378 176.481 176.094 0.015 0.000 1.043 150 V CA 0.721 63.029 62.300 0.014 0.000 0.915 150 V CB 0.300 32.124 31.823 0.001 0.000 0.988 150 V HN 1.061 nan 8.190 nan 0.000 0.466 151 G N 3.670 112.472 108.800 0.004 0.000 3.074 151 G HA2 0.201 4.152 3.960 -0.015 0.000 0.127 151 G HA3 0.201 4.152 3.960 -0.015 0.000 0.127 151 G C -0.224 174.673 174.900 -0.004 0.000 1.216 151 G CA -0.082 45.020 45.100 0.005 0.000 1.390 151 G HN 0.543 nan 8.290 nan 0.000 0.676 152 S N 0.832 116.532 115.700 0.001 0.000 2.585 152 S HA 0.596 5.057 4.470 -0.015 0.000 0.273 152 S C 0.612 175.207 174.600 -0.008 0.000 1.339 152 S CA 0.213 58.411 58.200 -0.003 0.000 1.028 152 S CB 1.323 64.525 63.200 0.003 0.000 0.906 152 S HN 1.176 nan 8.310 nan 0.000 0.528 153 A N 1.716 124.529 122.820 -0.012 0.000 2.407 153 A HA 0.435 4.746 4.320 -0.015 0.000 0.248 153 A C 0.147 177.731 177.584 -0.000 0.000 1.082 153 A CA -0.301 51.725 52.037 -0.018 0.000 0.785 153 A CB 0.069 19.057 19.000 -0.019 0.000 1.020 153 A HN 0.601 nan 8.150 nan 0.000 0.489 154 K N 2.679 123.081 120.400 0.004 0.000 2.264 154 K HA 0.437 4.748 4.320 -0.015 0.000 0.277 154 K C -2.243 174.390 176.600 0.055 0.000 1.067 154 K CA -2.042 54.267 56.287 0.035 0.000 0.900 154 K CB 1.048 33.580 32.500 0.053 0.000 1.124 154 K HN 0.301 nan 8.250 nan 0.000 0.469 155 P HA -0.031 nan 4.420 nan 0.000 0.217 155 P C 0.888 178.252 177.300 0.106 0.000 1.151 155 P CA 0.787 63.926 63.100 0.064 0.000 0.828 155 P CB 0.260 31.986 31.700 0.044 0.000 0.788 156 G N -0.430 108.438 108.800 0.113 0.000 2.586 156 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.215 156 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.215 156 G C 1.250 176.344 174.900 0.324 0.000 1.128 156 G CA 0.270 45.467 45.100 0.162 0.000 0.774 156 G HN 0.256 nan 8.290 nan 0.000 0.543 157 L N -0.756 120.629 121.223 0.270 0.000 2.515 157 L HA 0.351 4.682 4.340 -0.015 0.000 0.223 157 L C 2.444 179.466 176.870 0.253 0.000 1.079 157 L CA 0.880 55.911 54.840 0.318 0.000 0.857 157 L CB 0.138 42.319 42.059 0.203 0.000 1.050 157 L HN 0.164 nan 8.230 nan 0.000 0.476 158 Q N 0.296 120.205 119.800 0.182 0.000 2.181 158 Q HA -0.244 4.087 4.340 -0.015 0.000 0.205 158 Q C 2.076 178.167 176.000 0.151 0.000 0.980 158 Q CA 1.867 57.742 55.803 0.121 0.000 0.862 158 Q CB -0.050 28.738 28.738 0.083 0.000 0.905 158 Q HN 0.435 nan 8.270 nan 0.000 0.429 159 K N -1.188 119.359 120.400 0.244 0.000 2.044 159 K HA -0.153 4.158 4.320 -0.015 0.000 0.210 159 K C 1.891 178.679 176.600 0.314 0.000 1.049 159 K CA 1.662 58.120 56.287 0.285 0.000 0.927 159 K CB -0.191 32.551 32.500 0.405 0.000 0.713 159 K HN 0.071 nan 8.250 nan 0.000 0.443 160 V N 0.332 120.400 119.914 0.256 0.000 2.307 160 V HA -0.207 3.904 4.120 -0.015 0.000 0.245 160 V C 2.122 178.124 176.094 -0.153 0.000 1.045 160 V CA 1.470 63.745 62.300 -0.041 0.000 1.024 160 V CB -0.295 31.554 31.823 0.043 0.000 0.651 160 V HN 0.103 nan 8.190 nan 0.000 0.449 161 V N 0.276 120.188 119.914 -0.004 0.000 2.568 161 V HA -0.248 3.863 4.120 -0.015 0.000 0.253 161 V C 2.010 178.058 176.094 -0.076 0.000 1.072 161 V CA 2.085 64.367 62.300 -0.030 0.000 1.084 161 V CB -0.591 31.233 31.823 0.001 0.000 0.676 161 V HN 0.585 nan 8.190 nan 0.000 0.469 162 D N -1.255 119.125 120.400 -0.033 0.000 2.346 162 D HA 0.035 4.666 4.640 -0.015 0.000 0.206 162 D C 1.737 178.007 176.300 -0.050 0.000 1.001 162 D CA 0.521 54.507 54.000 -0.024 0.000 0.871 162 D CB 0.833 41.647 40.800 0.024 0.000 0.943 162 D HN 0.327 nan 8.370 nan 0.000 0.518 163 V N 0.773 120.629 119.914 -0.097 0.000 3.647 163 V HA 0.075 4.186 4.120 -0.015 0.000 0.279 163 V C 1.888 177.833 176.094 -0.248 0.000 1.314 163 V CA 0.300 62.519 62.300 -0.134 0.000 1.125 163 V CB -0.044 31.716 31.823 -0.105 0.000 0.907 163 V HN 0.145 nan 8.190 nan 0.000 0.434 164 L N -0.592 120.452 121.223 -0.298 0.000 2.376 164 L HA -0.042 4.289 4.340 -0.015 0.000 0.219 164 L C 1.993 178.733 176.870 -0.218 0.000 1.133 164 L CA 0.960 55.585 54.840 -0.358 0.000 0.816 164 L CB -0.453 41.357 42.059 -0.416 0.000 0.933 164 L HN 0.351 nan 8.230 nan 0.000 0.449 165 D N -0.423 119.888 120.400 -0.149 0.000 2.183 165 D HA -0.116 4.516 4.640 -0.015 0.000 0.203 165 D C 2.229 178.473 176.300 -0.093 0.000 0.969 165 D CA 0.972 54.912 54.000 -0.099 0.000 0.842 165 D CB 0.205 40.964 40.800 -0.069 0.000 0.957 165 D HN 0.122 nan 8.370 nan 0.000 0.484 166 S N 0.408 116.043 115.700 -0.108 0.000 2.474 166 S HA -0.032 4.430 4.470 -0.015 0.000 0.235 166 S C 1.626 176.162 174.600 -0.106 0.000 0.997 166 S CA 0.302 58.446 58.200 -0.094 0.000 0.949 166 S CB 0.051 63.196 63.200 -0.092 0.000 0.766 166 S HN 0.436 nan 8.310 nan 0.000 0.517 167 I N -1.669 118.816 120.570 -0.142 0.000 3.176 167 I HA 0.457 4.618 4.170 -0.015 0.000 0.339 167 I C 0.879 176.931 176.117 -0.109 0.000 1.505 167 I CA -0.416 60.803 61.300 -0.136 0.000 0.969 167 I CB 0.373 38.254 38.000 -0.197 0.000 1.636 167 I HN -0.117 nan 8.210 nan 0.000 0.523 168 K N 1.859 122.210 120.400 -0.082 0.000 2.057 168 K HA -0.045 4.266 4.320 -0.015 0.000 0.207 168 K C 0.843 177.425 176.600 -0.030 0.000 1.049 168 K CA 1.968 58.220 56.287 -0.059 0.000 0.931 168 K CB 0.057 32.531 32.500 -0.043 0.000 0.714 168 K HN 0.696 nan 8.250 nan 0.000 0.440 169 T N -1.373 113.168 114.554 -0.023 0.000 2.940 169 T HA 0.257 4.599 4.350 -0.015 0.000 0.288 169 T C -0.549 174.149 174.700 -0.002 0.000 1.033 169 T CA -1.096 61.004 62.100 -0.000 0.000 1.033 169 T CB 1.740 70.609 68.868 0.002 0.000 1.079 169 T HN 0.082 nan 8.240 nan 0.000 0.496 170 K N 0.214 120.624 120.400 0.017 0.000 2.569 170 K HA 0.226 4.537 4.320 -0.015 0.000 0.280 170 K C 1.485 178.076 176.600 -0.016 0.000 0.984 170 K CA 1.645 57.934 56.287 0.004 0.000 1.064 170 K CB -0.611 31.898 32.500 0.015 0.000 0.866 170 K HN 1.091 nan 8.250 nan 0.000 0.492 171 G N 3.198 111.980 108.800 -0.030 0.000 2.317 171 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.227 171 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.227 171 G C -0.383 174.493 174.900 -0.040 0.000 1.042 171 G CA 0.095 45.174 45.100 -0.034 0.000 0.623 171 G HN 0.594 nan 8.290 nan 0.000 0.509 172 K N 1.573 121.948 120.400 -0.042 0.000 2.326 172 K HA 0.525 4.836 4.320 -0.015 0.000 0.275 172 K C 0.267 176.827 176.600 -0.068 0.000 1.018 172 K CA 0.635 56.892 56.287 -0.051 0.000 0.962 172 K CB 1.223 33.692 32.500 -0.053 0.000 0.953 172 K HN 0.576 nan 8.250 nan 0.000 0.475 173 S N 0.212 115.871 115.700 -0.068 0.000 2.570 173 S HA 0.770 5.231 4.470 -0.015 0.000 0.286 173 S C -0.977 173.578 174.600 -0.076 0.000 1.099 173 S CA -1.110 57.040 58.200 -0.083 0.000 0.913 173 S CB 2.048 65.205 63.200 -0.072 0.000 1.085 173 S HN 0.640 nan 8.310 nan 0.000 0.480 174 A N 1.109 123.875 122.820 -0.090 0.000 2.354 174 A HA 0.727 5.039 4.320 -0.015 0.000 0.321 174 A C -0.627 176.954 177.584 -0.005 0.000 1.125 174 A CA -0.841 51.169 52.037 -0.046 0.000 0.799 174 A CB 0.359 19.331 19.000 -0.046 0.000 1.293 174 A HN 0.884 nan 8.150 nan 0.000 0.452 175 D N -0.348 120.064 120.400 0.020 0.000 2.506 175 D HA 0.260 4.891 4.640 -0.015 0.000 0.234 175 D C -0.800 175.590 176.300 0.151 0.000 1.143 175 D CA 1.900 55.927 54.000 0.045 0.000 0.871 175 D CB 0.134 40.947 40.800 0.021 0.000 1.190 175 D HN 0.338 nan 8.370 nan 0.000 0.459 176 F N 1.867 121.756 119.950 -0.101 0.000 2.514 176 F HA 0.119 4.646 4.527 -0.002 0.000 0.374 176 F C -0.239 175.508 175.800 -0.088 0.000 1.532 176 F CA -0.424 57.510 58.000 -0.111 0.000 1.082 176 F CB 0.083 38.971 39.000 -0.186 0.000 1.610 176 F HN 0.223 nan 8.300 nan 0.000 0.531 177 T N -2.074 112.405 114.554 -0.125 0.000 2.882 177 T HA 0.297 4.638 4.350 -0.015 0.000 0.287 177 T C 0.573 175.188 174.700 -0.142 0.000 1.014 177 T CA 0.017 62.050 62.100 -0.111 0.000 1.049 177 T CB 0.965 69.799 68.868 -0.057 0.000 1.001 177 T HN 0.397 nan 8.240 nan 0.000 0.525 178 N N -1.484 117.176 118.700 -0.067 0.000 2.747 178 N HA -0.180 4.552 4.740 -0.015 0.000 0.249 178 N C -0.949 174.544 175.510 -0.028 0.000 1.107 178 N CA 0.508 53.535 53.050 -0.037 0.000 0.707 178 N CB -1.887 36.573 38.487 -0.045 0.000 1.054 178 N HN 0.651 nan 8.380 nan 0.000 0.555 179 F N 1.458 121.298 119.950 -0.183 0.000 2.410 179 F HA 0.354 4.877 4.527 -0.006 0.000 0.348 179 F C 0.304 176.189 175.800 0.141 0.000 1.106 179 F CA -0.962 56.979 58.000 -0.098 0.000 1.163 179 F CB 0.767 39.666 39.000 -0.168 0.000 1.129 179 F HN -0.040 nan 8.300 nan 0.000 0.516 180 D N 8.388 128.328 120.400 -0.766 0.000 2.412 180 D HA 0.264 4.895 4.640 -0.015 0.000 0.224 180 D C -1.737 174.142 176.300 -0.701 0.000 1.093 180 D CA -2.255 51.450 54.000 -0.491 0.000 0.850 180 D CB 1.673 42.305 40.800 -0.279 0.000 1.046 180 D HN 0.296 nan 8.370 nan 0.000 0.507 181 P HA -0.061 nan 4.420 nan 0.000 0.226 181 P C 1.075 178.380 177.300 0.008 0.000 1.153 181 P CA 0.357 63.414 63.100 -0.071 0.000 0.777 181 P CB 0.458 32.103 31.700 -0.091 0.000 0.794 182 R N -0.182 120.338 120.500 0.034 0.000 2.241 182 R HA -0.010 4.321 4.340 -0.015 0.000 0.224 182 R C 2.276 178.576 176.300 0.000 0.000 1.101 182 R CA 1.187 57.324 56.100 0.061 0.000 0.995 182 R CB -0.876 29.444 30.300 0.034 0.000 0.870 182 R HN 0.234 nan 8.270 nan 0.000 0.463 183 G N -0.195 108.573 108.800 -0.053 0.000 3.026 183 G HA2 -0.014 3.938 3.960 -0.015 0.000 0.208 183 G HA3 -0.014 3.938 3.960 -0.015 0.000 0.208 183 G C 1.034 175.968 174.900 0.056 0.000 1.169 183 G CA -0.031 45.060 45.100 -0.015 0.000 0.788 183 G HN 0.170 nan 8.290 nan 0.000 0.533 184 L N -0.352 120.906 121.223 0.057 0.000 2.731 184 L HA 0.392 4.723 4.340 -0.015 0.000 0.240 184 L C 0.514 177.420 176.870 0.059 0.000 1.120 184 L CA -0.124 54.768 54.840 0.088 0.000 0.913 184 L CB 0.216 42.297 42.059 0.038 0.000 1.213 184 L HN 0.051 nan 8.230 nan 0.000 0.515 185 L N 1.655 122.900 121.223 0.036 0.000 2.395 185 L HA 0.335 4.666 4.340 -0.015 0.000 0.269 185 L C -1.934 174.943 176.870 0.013 0.000 1.133 185 L CA -1.707 53.143 54.840 0.017 0.000 0.812 185 L CB 0.242 42.297 42.059 -0.007 0.000 1.125 185 L HN -0.161 nan 8.230 nan 0.000 0.452 186 P HA 0.089 nan 4.420 nan 0.000 0.279 186 P C -0.056 177.232 177.300 -0.020 0.000 1.276 186 P CA -0.576 62.523 63.100 -0.002 0.000 0.801 186 P CB 0.883 32.582 31.700 -0.002 0.000 1.127 187 E N -0.149 120.036 120.200 -0.024 0.000 2.072 187 E HA -0.077 4.264 4.350 -0.015 0.000 0.191 187 E C 0.532 177.103 176.600 -0.048 0.000 0.985 187 E CA 0.560 56.940 56.400 -0.034 0.000 0.801 187 E CB -0.270 29.412 29.700 -0.030 0.000 0.750 187 E HN 0.269 nan 8.360 nan 0.000 0.452 188 S N -0.115 115.549 115.700 -0.062 0.000 2.537 188 S HA 0.233 4.694 4.470 -0.015 0.000 0.275 188 S C 0.565 175.122 174.600 -0.071 0.000 1.272 188 S CA -0.650 57.500 58.200 -0.083 0.000 1.050 188 S CB 0.892 64.013 63.200 -0.132 0.000 0.961 188 S HN 0.358 nan 8.310 nan 0.000 0.496 189 L N 3.091 124.281 121.223 -0.054 0.000 2.653 189 L HA 0.238 4.569 4.340 -0.015 0.000 0.232 189 L C -0.087 176.816 176.870 0.055 0.000 1.169 189 L CA -0.218 54.620 54.840 -0.004 0.000 0.951 189 L CB -0.213 41.847 42.059 0.002 0.000 1.181 189 L HN 0.527 nan 8.230 nan 0.000 0.460 190 D N 1.172 121.518 120.400 -0.090 0.000 2.455 190 D HA 0.166 4.797 4.640 -0.015 0.000 0.241 190 D C -0.409 175.819 176.300 -0.120 0.000 1.138 190 D CA 0.693 54.583 54.000 -0.184 0.000 0.877 190 D CB 0.529 40.985 40.800 -0.574 0.000 1.187 190 D HN 0.124 nan 8.370 nan 0.000 0.451 191 Y N -1.006 119.243 120.300 -0.086 0.000 2.615 191 Y HA 0.618 5.159 4.550 -0.014 0.000 0.341 191 Y C -1.153 174.689 175.900 -0.096 0.000 1.089 191 Y CA -1.515 56.525 58.100 -0.099 0.000 1.049 191 Y CB 0.972 39.426 38.460 -0.010 0.000 1.296 191 Y HN 0.229 nan 8.280 nan 0.000 0.470 192 W N 0.947 122.488 121.300 0.402 0.000 2.516 192 W HA 0.607 5.257 4.660 -0.016 0.000 0.343 192 W C -0.607 176.171 176.519 0.431 0.000 1.094 192 W CA -0.685 56.842 57.345 0.303 0.000 1.250 192 W CB 2.208 31.811 29.460 0.237 0.000 1.308 192 W HN 0.693 nan 8.180 nan 0.000 0.588 193 T N 2.569 117.478 114.554 0.591 0.000 2.952 193 T HA 0.607 4.949 4.350 -0.015 0.000 0.305 193 T C -1.568 173.392 174.700 0.434 0.000 1.064 193 T CA -0.280 62.091 62.100 0.451 0.000 1.008 193 T CB 1.039 70.126 68.868 0.366 0.000 1.078 193 T HN 0.330 nan 8.240 nan 0.000 0.459 194 Y N 2.412 122.848 120.300 0.227 0.000 2.638 194 Y HA 0.832 5.372 4.550 -0.016 0.000 0.335 194 Y C -3.176 172.847 175.900 0.205 0.000 1.155 194 Y CA -2.726 55.482 58.100 0.180 0.000 1.046 194 Y CB 0.920 39.468 38.460 0.147 0.000 1.303 194 Y HN 0.373 nan 8.280 nan 0.000 0.460 195 P HA 0.528 nan 4.420 nan 0.000 0.285 195 P C -0.444 176.935 177.300 0.131 0.000 1.259 195 P CA 0.333 63.475 63.100 0.071 0.000 0.794 195 P CB 1.860 33.630 31.700 0.118 0.000 0.940 196 G N 1.239 110.109 108.800 0.117 0.000 2.677 196 G HA2 0.593 4.544 3.960 -0.015 0.000 0.283 196 G HA3 0.593 4.544 3.960 -0.015 0.000 0.283 196 G C -1.175 173.893 174.900 0.281 0.000 1.221 196 G CA -0.301 44.960 45.100 0.268 0.000 0.851 196 G HN 0.673 nan 8.290 nan 0.000 0.504 197 S N -1.287 114.654 115.700 0.401 0.000 2.661 197 S HA 0.737 5.199 4.470 -0.015 0.000 0.285 197 S C -0.336 174.495 174.600 0.386 0.000 1.138 197 S CA -0.742 57.634 58.200 0.294 0.000 0.855 197 S CB 1.150 64.468 63.200 0.196 0.000 1.136 197 S HN 0.733 nan 8.310 nan 0.000 0.484 198 L N 1.630 122.978 121.223 0.208 0.000 2.506 198 L HA 0.203 4.534 4.340 -0.015 0.000 0.281 198 L C 1.774 178.771 176.870 0.211 0.000 1.228 198 L CA 0.157 55.117 54.840 0.200 0.000 0.850 198 L CB 0.198 42.294 42.059 0.061 0.000 1.110 198 L HN 1.070 nan 8.230 nan 0.000 0.496 199 T N -3.696 111.027 114.554 0.281 0.000 3.086 199 T HA 0.079 4.420 4.350 -0.015 0.000 0.250 199 T C 0.575 175.373 174.700 0.163 0.000 1.074 199 T CA 0.189 62.446 62.100 0.263 0.000 0.988 199 T CB -0.187 68.881 68.868 0.333 0.000 0.988 199 T HN 0.729 nan 8.240 nan 0.000 0.530 200 T N -0.477 114.010 114.554 -0.111 0.000 2.908 200 T HA 0.630 4.971 4.350 -0.015 0.000 0.290 200 T C -3.335 170.720 174.700 -1.076 0.000 1.034 200 T CA -2.548 59.099 62.100 -0.755 0.000 1.010 200 T CB 1.654 70.155 68.868 -0.611 0.000 1.068 200 T HN -0.230 nan 8.240 nan 0.000 0.481 201 P HA 0.107 nan 4.420 nan 0.000 0.264 201 P C -1.797 174.801 177.300 -1.170 0.000 1.179 201 P CA -0.830 61.188 63.100 -1.804 0.000 0.763 201 P CB 0.031 30.237 31.700 -2.490 0.000 0.806 202 P HA 0.145 nan 4.420 nan 0.000 0.257 202 P C 0.090 177.077 177.300 -0.521 0.000 1.325 202 P CA 0.056 62.532 63.100 -1.039 0.000 0.850 202 P CB -0.084 31.360 31.700 -0.427 0.000 1.324 203 L N -2.660 118.317 121.223 -0.410 0.000 3.843 203 L HA -0.215 4.116 4.340 -0.015 0.000 0.411 203 L C 0.134 176.978 176.870 -0.044 0.000 1.205 203 L CA 0.119 54.863 54.840 -0.160 0.000 0.945 203 L CB -2.347 39.654 42.059 -0.098 0.000 1.929 203 L HN 0.081 nan 8.230 nan 0.000 0.934 204 L N 0.685 121.874 121.223 -0.056 0.000 2.499 204 L HA 0.036 4.367 4.340 -0.015 0.000 0.273 204 L C 1.282 178.164 176.870 0.019 0.000 1.195 204 L CA 0.389 55.216 54.840 -0.021 0.000 0.882 204 L CB 0.186 42.212 42.059 -0.056 0.000 1.133 204 L HN 0.150 nan 8.230 nan 0.000 0.483 205 E N 2.631 122.849 120.200 0.029 0.000 2.110 205 E HA 0.092 4.433 4.350 -0.015 0.000 0.300 205 E C -0.029 176.594 176.600 0.038 0.000 1.278 205 E CA -0.257 56.178 56.400 0.058 0.000 1.365 205 E CB 0.081 29.820 29.700 0.064 0.000 1.283 205 E HN 0.687 nan 8.360 nan 0.000 0.490 206 C N 0.217 119.533 119.300 0.028 0.000 3.336 206 C HA 0.190 4.641 4.460 -0.015 0.000 0.291 206 C C 0.790 175.795 174.990 0.024 0.000 1.363 206 C CA -0.551 58.473 59.018 0.010 0.000 1.737 206 C CB -0.354 27.367 27.740 -0.033 0.000 2.274 206 C HN 0.226 nan 8.230 nan 0.000 0.663 207 V N 2.325 122.244 119.914 0.008 0.000 2.432 207 V HA 0.290 4.401 4.120 -0.015 0.000 0.275 207 V C 0.261 176.282 176.094 -0.122 0.000 1.043 207 V CA 0.490 62.725 62.300 -0.108 0.000 0.925 207 V CB 1.077 32.741 31.823 -0.265 0.000 0.985 207 V HN 0.358 nan 8.190 nan 0.000 0.466 208 T N 5.146 119.586 114.554 -0.189 0.000 2.729 208 T HA 0.235 4.576 4.350 -0.015 0.000 0.296 208 T C -0.465 174.034 174.700 -0.335 0.000 0.928 208 T CA 0.059 62.035 62.100 -0.208 0.000 1.045 208 T CB 0.004 68.748 68.868 -0.208 0.000 0.902 208 T HN 0.603 nan 8.240 nan 0.000 0.500 209 W N 3.882 124.960 121.300 -0.370 0.000 2.338 209 W HA 0.535 5.184 4.660 -0.019 0.000 0.307 209 W C -0.125 176.248 176.519 -0.244 0.000 1.167 209 W CA -0.801 56.327 57.345 -0.362 0.000 1.208 209 W CB 0.608 29.694 29.460 -0.624 0.000 1.228 209 W HN 0.473 nan 8.180 nan 0.000 0.499 210 I N 5.414 125.986 120.570 0.003 0.000 2.390 210 I HA 0.237 4.398 4.170 -0.015 0.000 0.283 210 I C -0.715 175.463 176.117 0.101 0.000 1.016 210 I CA -0.948 60.319 61.300 -0.055 0.000 1.151 210 I CB 0.684 38.446 38.000 -0.396 0.000 1.293 210 I HN -0.092 nan 8.210 nan 0.000 0.458 211 V N 7.066 127.124 119.914 0.240 0.000 2.334 211 V HA 0.364 4.475 4.120 -0.015 0.000 0.281 211 V C 0.381 176.634 176.094 0.266 0.000 1.016 211 V CA -0.612 61.803 62.300 0.192 0.000 0.832 211 V CB 1.549 33.433 31.823 0.101 0.000 0.999 211 V HN 0.522 nan 8.190 nan 0.000 0.439 212 L N 4.180 125.469 121.223 0.110 0.000 2.456 212 L HA 0.261 4.593 4.340 -0.015 0.000 0.272 212 L C 1.674 178.615 176.870 0.118 0.000 1.189 212 L CA 0.023 54.909 54.840 0.076 0.000 0.846 212 L CB 0.552 42.620 42.059 0.016 0.000 1.111 212 L HN 0.716 nan 8.230 nan 0.000 0.475 213 K N 2.187 122.520 120.400 -0.111 0.000 2.137 213 K HA -0.040 4.271 4.320 -0.015 0.000 0.202 213 K C 0.602 177.234 176.600 0.053 0.000 1.052 213 K CA 0.637 56.802 56.287 -0.203 0.000 0.961 213 K CB 0.300 32.320 32.500 -0.800 0.000 0.741 213 K HN 0.642 nan 8.250 nan 0.000 0.452 214 E N 2.334 122.517 120.200 -0.028 0.000 2.130 214 E HA 0.185 4.526 4.350 -0.015 0.000 0.284 214 E C -2.427 174.195 176.600 0.037 0.000 1.018 214 E CA -2.823 53.575 56.400 -0.003 0.000 0.817 214 E CB 1.096 30.764 29.700 -0.053 0.000 1.078 214 E HN 0.077 nan 8.360 nan 0.000 0.396 215 P HA 0.095 nan 4.420 nan 0.000 0.274 215 P C -0.417 176.907 177.300 0.040 0.000 1.231 215 P CA -0.119 62.984 63.100 0.005 0.000 0.790 215 P CB 0.431 32.097 31.700 -0.056 0.000 0.951 216 I N -1.513 119.093 120.570 0.060 0.000 2.499 216 I HA 0.554 4.715 4.170 -0.015 0.000 0.296 216 I C 0.064 176.223 176.117 0.070 0.000 0.992 216 I CA -0.675 60.664 61.300 0.064 0.000 1.297 216 I CB 1.605 39.654 38.000 0.080 0.000 1.410 216 I HN 0.234 nan 8.210 nan 0.000 0.507 217 S N 6.055 121.787 115.700 0.053 0.000 2.489 217 S HA 0.736 5.197 4.470 -0.015 0.000 0.291 217 S C -0.231 174.379 174.600 0.017 0.000 1.151 217 S CA -0.448 57.779 58.200 0.043 0.000 1.082 217 S CB 1.470 64.692 63.200 0.036 0.000 1.019 217 S HN 0.935 nan 8.310 nan 0.000 0.492 218 V N 1.058 120.965 119.914 -0.012 0.000 3.166 218 V HA 0.902 5.013 4.120 -0.015 0.000 0.317 218 V C 0.157 176.209 176.094 -0.070 0.000 1.136 218 V CA -0.711 61.550 62.300 -0.064 0.000 1.035 218 V CB 1.141 32.871 31.823 -0.154 0.000 1.110 218 V HN 1.136 nan 8.190 nan 0.000 0.450 219 S N 0.082 115.726 115.700 -0.093 0.000 2.652 219 S HA 0.360 4.821 4.470 -0.015 0.000 0.270 219 S C 1.088 175.633 174.600 -0.093 0.000 1.243 219 S CA 0.251 58.407 58.200 -0.073 0.000 0.999 219 S CB 1.137 64.302 63.200 -0.058 0.000 0.973 219 S HN 0.921 nan 8.310 nan 0.000 0.544 220 S N 1.297 116.960 115.700 -0.062 0.000 2.370 220 S HA -0.141 4.320 4.470 -0.015 0.000 0.226 220 S C 2.074 176.629 174.600 -0.075 0.000 1.033 220 S CA 1.609 59.774 58.200 -0.057 0.000 1.011 220 S CB -0.572 62.610 63.200 -0.031 0.000 0.852 220 S HN 0.861 nan 8.310 nan 0.000 0.457 221 E N 1.244 121.402 120.200 -0.070 0.000 2.072 221 E HA -0.186 4.155 4.350 -0.015 0.000 0.191 221 E C 2.003 178.537 176.600 -0.111 0.000 0.985 221 E CA 0.851 57.208 56.400 -0.070 0.000 0.801 221 E CB -0.648 29.023 29.700 -0.048 0.000 0.750 221 E HN 0.599 nan 8.360 nan 0.000 0.452 222 Q N 0.768 120.477 119.800 -0.151 0.000 2.002 222 Q HA -0.119 4.212 4.340 -0.015 0.000 0.204 222 Q C 2.495 178.236 176.000 -0.430 0.000 0.988 222 Q CA 2.067 57.718 55.803 -0.253 0.000 0.843 222 Q CB -0.126 28.452 28.738 -0.266 0.000 0.908 222 Q HN 0.184 nan 8.270 nan 0.000 0.420 223 V N 0.868 120.523 119.914 -0.433 0.000 2.626 223 V HA -0.214 3.897 4.120 -0.015 0.000 0.252 223 V C 2.133 178.085 176.094 -0.236 0.000 1.067 223 V CA 1.131 63.135 62.300 -0.493 0.000 1.081 223 V CB -0.532 31.105 31.823 -0.310 0.000 0.686 223 V HN 0.312 nan 8.190 nan 0.000 0.468 224 L N -0.369 120.772 121.223 -0.137 0.000 2.083 224 L HA -0.177 4.154 4.340 -0.015 0.000 0.209 224 L C 2.597 179.448 176.870 -0.033 0.000 1.083 224 L CA 1.717 56.526 54.840 -0.050 0.000 0.752 224 L CB -0.399 41.636 42.059 -0.039 0.000 0.899 224 L HN 0.279 nan 8.230 nan 0.000 0.433 225 K N -1.260 119.103 120.400 -0.063 0.000 2.167 225 K HA -0.077 4.234 4.320 -0.015 0.000 0.203 225 K C 2.046 178.656 176.600 0.018 0.000 1.052 225 K CA 0.763 57.034 56.287 -0.027 0.000 0.956 225 K CB -0.087 32.387 32.500 -0.043 0.000 0.735 225 K HN 0.047 nan 8.250 nan 0.000 0.451 226 F N 1.930 121.655 119.950 -0.376 0.000 2.091 226 F HA -0.177 4.351 4.527 0.001 0.000 0.299 226 F C 2.077 177.746 175.800 -0.219 0.000 1.103 226 F CA 1.365 58.976 58.000 -0.649 0.000 1.228 226 F CB -0.663 37.471 39.000 -1.443 0.000 0.984 226 F HN -0.050 nan 8.300 nan 0.000 0.477 227 R N -0.048 120.547 120.500 0.158 0.000 2.293 227 R HA -0.113 4.219 4.340 -0.015 0.000 0.219 227 R C 1.745 178.135 176.300 0.150 0.000 1.091 227 R CA 0.760 57.030 56.100 0.283 0.000 1.004 227 R CB -0.285 30.150 30.300 0.225 0.000 0.865 227 R HN 0.285 nan 8.270 nan 0.000 0.469 228 K N -0.127 120.321 120.400 0.081 0.000 2.400 228 K HA 0.053 4.364 4.320 -0.015 0.000 0.194 228 K C 0.118 176.730 176.600 0.019 0.000 1.033 228 K CA -0.108 56.201 56.287 0.037 0.000 1.021 228 K CB 0.257 32.762 32.500 0.009 0.000 0.808 228 K HN -0.070 nan 8.250 nan 0.000 0.505 229 L N 1.530 122.775 121.223 0.035 0.000 2.482 229 L HA 0.009 4.340 4.340 -0.015 0.000 0.273 229 L C -0.066 176.792 176.870 -0.021 0.000 1.228 229 L CA 0.749 55.598 54.840 0.014 0.000 0.827 229 L CB 0.277 42.389 42.059 0.088 0.000 1.099 229 L HN 0.111 nan 8.230 nan 0.000 0.494 230 N N 1.480 120.162 118.700 -0.030 0.000 2.321 230 N HA 0.262 4.993 4.740 -0.015 0.000 0.299 230 N C 0.410 175.917 175.510 -0.005 0.000 1.048 230 N CA -0.536 52.496 53.050 -0.029 0.000 0.836 230 N CB 1.254 39.754 38.487 0.021 0.000 1.269 230 N HN 0.448 nan 8.380 nan 0.000 0.486 231 F N 0.574 120.564 119.950 0.068 0.000 2.186 231 F HA -0.112 4.381 4.527 -0.055 0.000 0.299 231 F C 1.748 177.557 175.800 0.014 0.000 1.090 231 F CA 0.249 58.275 58.000 0.043 0.000 1.307 231 F CB 0.076 39.107 39.000 0.051 0.000 1.019 231 F HN 0.537 nan 8.300 nan 0.000 0.489 232 N N 1.216 120.048 118.700 0.220 0.000 2.354 232 N HA 0.136 4.867 4.740 -0.015 0.000 0.246 232 N C 0.162 175.712 175.510 0.066 0.000 1.285 232 N CA 0.218 53.336 53.050 0.114 0.000 0.925 232 N CB 0.485 39.027 38.487 0.091 0.000 1.174 232 N HN 0.042 nan 8.380 nan 0.000 0.478 233 G N -0.986 107.836 108.800 0.037 0.000 2.477 233 G HA2 0.146 4.097 3.960 -0.015 0.000 0.304 233 G HA3 0.146 4.097 3.960 -0.015 0.000 0.304 233 G C -0.464 174.444 174.900 0.014 0.000 1.175 233 G CA -0.604 44.507 45.100 0.018 0.000 0.907 233 G HN 0.729 nan 8.290 nan 0.000 0.509 234 E N -0.436 119.767 120.200 0.004 0.000 2.529 234 E HA 0.258 4.599 4.350 -0.015 0.000 0.259 234 E C 1.348 177.950 176.600 0.004 0.000 0.966 234 E CA 1.135 57.536 56.400 0.002 0.000 0.937 234 E CB -0.006 29.691 29.700 -0.005 0.000 0.923 234 E HN 1.114 nan 8.360 nan 0.000 0.468 235 G N 3.515 112.319 108.800 0.006 0.000 2.143 235 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.249 235 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.249 235 G C -0.180 174.726 174.900 0.010 0.000 0.981 235 G CA 0.482 45.586 45.100 0.006 0.000 0.665 235 G HN 0.588 nan 8.290 nan 0.000 0.528 236 E N 0.498 120.707 120.200 0.015 0.000 2.222 236 E HA 0.550 4.891 4.350 -0.015 0.000 0.267 236 E C -2.400 174.217 176.600 0.028 0.000 0.963 236 E CA -2.141 54.271 56.400 0.020 0.000 0.837 236 E CB 1.354 31.068 29.700 0.024 0.000 1.183 236 E HN 0.148 nan 8.360 nan 0.000 0.403 237 P HA 0.003 nan 4.420 nan 0.000 0.272 237 P C -0.907 176.422 177.300 0.050 0.000 1.223 237 P CA -0.213 62.908 63.100 0.035 0.000 0.784 237 P CB 0.456 32.175 31.700 0.032 0.000 0.923 238 E N 1.264 121.494 120.200 0.050 0.000 2.217 238 E HA 0.052 4.393 4.350 -0.015 0.000 0.279 238 E C -0.641 176.010 176.600 0.085 0.000 1.068 238 E CA -0.104 56.332 56.400 0.060 0.000 0.882 238 E CB 0.165 29.892 29.700 0.045 0.000 1.039 238 E HN 0.305 nan 8.360 nan 0.000 0.418 239 E N 5.043 125.313 120.200 0.116 0.000 2.149 239 E HA 0.200 4.542 4.350 -0.015 0.000 0.255 239 E C -0.630 176.056 176.600 0.142 0.000 0.888 239 E CA -0.515 55.996 56.400 0.186 0.000 0.742 239 E CB 0.867 30.735 29.700 0.279 0.000 1.164 239 E HN 0.574 nan 8.360 nan 0.000 0.422 240 L N 3.993 125.271 121.223 0.091 0.000 2.513 240 L HA 0.093 4.424 4.340 -0.015 0.000 0.272 240 L C 0.717 177.434 176.870 -0.255 0.000 1.187 240 L CA 0.413 55.248 54.840 -0.007 0.000 0.895 240 L CB 0.288 42.379 42.059 0.053 0.000 1.147 240 L HN 0.542 nan 8.230 nan 0.000 0.483 241 M N 6.413 125.708 119.600 -0.508 0.000 2.538 241 M HA 0.271 4.742 4.480 -0.015 0.000 0.327 241 M C -0.663 175.417 176.300 -0.366 0.000 1.545 241 M CA -0.125 54.513 55.300 -1.102 0.000 1.380 241 M CB -0.102 32.134 32.600 -0.608 0.000 1.657 241 M HN 0.456 nan 8.290 nan 0.000 0.459 242 V N 1.304 121.007 119.914 -0.351 0.000 3.087 242 V HA 0.526 4.637 4.120 -0.015 0.000 0.306 242 V C -0.564 175.521 176.094 -0.015 0.000 1.187 242 V CA -0.954 61.285 62.300 -0.101 0.000 0.999 242 V CB 2.042 33.954 31.823 0.148 0.000 1.049 242 V HN 0.760 nan 8.190 nan 0.000 0.431 243 D N 2.378 122.797 120.400 0.031 0.000 2.699 243 D HA -0.149 4.482 4.640 -0.015 0.000 0.239 243 D C 0.244 176.463 176.300 -0.134 0.000 1.136 243 D CA 1.382 55.513 54.000 0.217 0.000 0.668 243 D CB -0.874 40.049 40.800 0.204 0.000 1.060 243 D HN 1.091 nan 8.370 nan 0.000 0.429 244 N N 0.379 118.884 118.700 -0.325 0.000 2.758 244 N HA 0.060 4.792 4.740 -0.015 0.000 0.293 244 N C -0.130 174.990 175.510 -0.650 0.000 1.273 244 N CA -0.553 51.867 53.050 -1.051 0.000 1.022 244 N CB -0.444 37.634 38.487 -0.682 0.000 1.334 244 N HN 0.408 nan 8.380 nan 0.000 0.519 245 W N -0.529 120.587 121.300 -0.306 0.000 2.702 245 W HA 0.527 5.176 4.660 -0.018 0.000 0.331 245 W C -0.355 176.295 176.519 0.218 0.000 1.049 245 W CA -1.103 56.278 57.345 0.060 0.000 1.230 245 W CB 0.683 30.188 29.460 0.074 0.000 1.408 245 W HN -0.147 nan 8.180 nan 0.000 0.492 246 R N 3.617 124.365 120.500 0.414 0.000 2.340 246 R HA 0.334 4.665 4.340 -0.015 0.000 0.300 246 R C -2.116 174.330 176.300 0.244 0.000 1.069 246 R CA -1.325 54.902 56.100 0.212 0.000 0.984 246 R CB 0.875 31.322 30.300 0.244 0.000 1.003 246 R HN 0.125 nan 8.270 nan 0.000 0.459 247 P HA 0.041 nan 4.420 nan 0.000 0.273 247 P C -1.166 176.183 177.300 0.082 0.000 1.250 247 P CA -0.261 62.967 63.100 0.213 0.000 0.793 247 P CB 0.565 32.312 31.700 0.078 0.000 1.011 248 A N 1.752 124.612 122.820 0.067 0.000 2.520 248 A HA 0.142 4.453 4.320 -0.015 0.000 0.245 248 A C 0.264 177.826 177.584 -0.037 0.000 1.072 248 A CA 0.171 52.195 52.037 -0.022 0.000 0.761 248 A CB -0.508 18.477 19.000 -0.025 0.000 1.004 248 A HN 0.377 nan 8.150 nan 0.000 0.499 249 Q N 1.302 121.066 119.800 -0.059 0.000 2.204 249 Q HA 0.452 4.783 4.340 -0.015 0.000 0.254 249 Q C -2.485 173.484 176.000 -0.052 0.000 0.981 249 Q CA -2.204 53.573 55.803 -0.044 0.000 0.897 249 Q CB 0.186 28.912 28.738 -0.021 0.000 1.273 249 Q HN 0.467 nan 8.270 nan 0.000 0.464 250 P HA -0.024 nan 4.420 nan 0.000 0.267 250 P C 0.604 177.880 177.300 -0.040 0.000 1.209 250 P CA -0.140 62.936 63.100 -0.040 0.000 0.763 250 P CB 0.450 32.133 31.700 -0.029 0.000 0.816 251 L N 4.157 125.344 121.223 -0.060 0.000 2.131 251 L HA -0.133 4.198 4.340 -0.015 0.000 0.210 251 L C 0.719 177.579 176.870 -0.017 0.000 1.092 251 L CA 1.489 56.290 54.840 -0.066 0.000 0.759 251 L CB -1.048 40.956 42.059 -0.092 0.000 0.903 251 L HN 0.433 nan 8.230 nan 0.000 0.435 252 K N 0.577 120.970 120.400 -0.011 0.000 3.148 252 K HA -0.330 3.981 4.320 -0.015 0.000 0.267 252 K C 0.575 177.183 176.600 0.014 0.000 0.996 252 K CA 0.750 57.040 56.287 0.005 0.000 0.737 252 K CB -2.307 30.203 32.500 0.017 0.000 1.308 252 K HN 0.711 nan 8.250 nan 0.000 0.470 253 N N -0.275 118.428 118.700 0.005 0.000 2.765 253 N HA -0.251 4.480 4.740 -0.015 0.000 0.248 253 N C -0.339 175.187 175.510 0.027 0.000 1.063 253 N CA 1.128 54.184 53.050 0.011 0.000 0.862 253 N CB -0.180 38.313 38.487 0.011 0.000 1.145 253 N HN 0.424 nan 8.380 nan 0.000 0.581 254 R N 0.954 121.479 120.500 0.041 0.000 2.756 254 R HA 0.031 4.362 4.340 -0.015 0.000 0.264 254 R C 0.171 176.503 176.300 0.054 0.000 1.026 254 R CA 0.566 56.709 56.100 0.072 0.000 1.121 254 R CB 0.312 30.686 30.300 0.124 0.000 0.999 254 R HN 0.244 nan 8.270 nan 0.000 0.449 255 Q N 1.493 121.338 119.800 0.076 0.000 2.293 255 Q HA 0.342 4.673 4.340 -0.015 0.000 0.261 255 Q C -0.751 175.313 176.000 0.107 0.000 0.960 255 Q CA -0.438 55.403 55.803 0.063 0.000 0.882 255 Q CB 1.491 30.260 28.738 0.052 0.000 1.275 255 Q HN 0.459 nan 8.270 nan 0.000 0.445 256 I N 3.486 124.104 120.570 0.080 0.000 2.371 256 I HA 0.192 4.353 4.170 -0.015 0.000 0.290 256 I C -0.161 176.046 176.117 0.151 0.000 1.028 256 I CA -0.146 61.239 61.300 0.142 0.000 1.345 256 I CB 0.815 38.835 38.000 0.033 0.000 1.407 256 I HN 0.368 nan 8.210 nan 0.000 0.501 257 K N 4.999 125.517 120.400 0.197 0.000 2.138 257 K HA 0.708 5.019 4.320 -0.015 0.000 0.263 257 K C -0.517 176.168 176.600 0.142 0.000 0.965 257 K CA -0.566 55.796 56.287 0.125 0.000 0.868 257 K CB 1.952 34.491 32.500 0.065 0.000 1.083 257 K HN 0.672 nan 8.250 nan 0.000 0.443 258 A N 0.920 123.729 122.820 -0.019 0.000 2.306 258 A HA 0.235 4.546 4.320 -0.015 0.000 0.314 258 A C 0.773 178.149 177.584 -0.345 0.000 1.164 258 A CA -0.531 51.312 52.037 -0.323 0.000 0.822 258 A CB 0.690 19.262 19.000 -0.712 0.000 1.130 258 A HN 0.812 nan 8.150 nan 0.000 0.496 259 S N 1.005 116.392 115.700 -0.521 0.000 2.603 259 S HA 0.240 4.701 4.470 -0.015 0.000 0.220 259 S C 0.256 174.874 174.600 0.030 0.000 0.967 259 S CA 0.500 58.447 58.200 -0.422 0.000 0.920 259 S CB -0.848 61.730 63.200 -1.035 0.000 0.773 259 S HN 1.032 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.922 119.950 -0.046 0.000 2.286 260 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 260 F CA 0.000 57.893 58.000 -0.178 0.000 1.383 260 F CB 0.000 38.851 39.000 -0.248 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574