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 3k7k_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 RQIKASFK 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 0.000 175.320 175.328 -0.013 0.000 0.993 4 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 4 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 5 W N 1.853 123.266 121.300 0.188 0.000 2.170 5 W HA 0.480 5.151 4.660 0.018 0.000 0.342 5 W C -0.406 176.095 176.519 -0.029 0.000 1.294 5 W CA 0.490 57.874 57.345 0.066 0.000 1.246 5 W CB -0.325 29.052 29.460 -0.137 0.000 1.156 5 W HN 0.684 nan 8.180 nan 0.000 0.572 6 G N 1.541 110.427 108.800 0.143 0.000 2.793 6 G HA2 0.395 4.342 3.960 -0.023 0.000 0.248 6 G HA3 0.395 4.342 3.960 -0.023 0.000 0.248 6 G C -1.586 173.206 174.900 -0.181 0.000 1.198 6 G CA -0.675 44.283 45.100 -0.238 0.000 0.865 6 G HN 0.482 nan 8.290 nan 0.000 0.534 7 Y N 0.579 120.835 120.300 -0.074 0.000 2.527 7 Y HA 0.418 4.946 4.550 -0.036 0.000 0.247 7 Y C 1.712 177.541 175.900 -0.117 0.000 1.138 7 Y CA -0.118 57.947 58.100 -0.058 0.000 1.228 7 Y CB 1.024 39.441 38.460 -0.071 0.000 1.252 7 Y HN 0.640 nan 8.280 nan 0.000 0.531 8 G N 0.109 108.897 108.800 -0.021 0.000 2.621 8 G HA2 0.061 4.007 3.960 -0.023 0.000 0.271 8 G HA3 0.061 4.007 3.960 -0.023 0.000 0.271 8 G C 0.981 175.846 174.900 -0.057 0.000 1.236 8 G CA -0.322 44.766 45.100 -0.020 0.000 0.958 8 G HN -0.034 nan 8.290 nan 0.000 0.512 9 K N -0.768 119.573 120.400 -0.098 0.000 2.152 9 K HA -0.123 4.184 4.320 -0.023 0.000 0.206 9 K C 1.885 178.287 176.600 -0.329 0.000 1.048 9 K CA 1.516 57.663 56.287 -0.233 0.000 0.933 9 K CB -0.130 32.145 32.500 -0.374 0.000 0.721 9 K HN 0.657 nan 8.250 nan 0.000 0.447 10 H N -1.239 117.753 119.070 -0.130 0.000 2.648 10 H HA 0.053 4.594 4.556 -0.025 0.000 0.265 10 H C 0.752 175.650 175.328 -0.716 0.000 0.961 10 H CA 0.604 56.425 56.048 -0.379 0.000 1.185 10 H CB 0.368 30.008 29.762 -0.202 0.000 1.449 10 H HN 0.266 nan 8.280 nan 0.000 0.523 11 N N -0.328 118.211 118.700 -0.269 0.000 2.184 11 N HA 0.109 4.836 4.740 -0.023 0.000 0.234 11 N C 0.632 176.227 175.510 0.141 0.000 1.282 11 N CA 0.177 53.167 53.050 -0.100 0.000 0.877 11 N CB 0.076 38.556 38.487 -0.013 0.000 1.184 11 N HN 0.147 nan 8.380 nan 0.000 0.510 12 G N 1.161 109.986 108.800 0.042 0.000 2.563 12 G HA2 0.323 4.269 3.960 -0.023 0.000 0.283 12 G HA3 0.323 4.269 3.960 -0.023 0.000 0.283 12 G C -1.510 172.997 174.900 -0.655 0.000 1.309 12 G CA -1.238 43.777 45.100 -0.142 0.000 1.022 12 G HN -0.093 nan 8.290 nan 0.000 0.501 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.403 178.254 177.300 -0.747 0.000 1.150 13 P CA 1.350 63.424 63.100 -1.710 0.000 0.841 13 P CB 0.274 31.329 31.700 -1.074 0.000 0.784 14 E N -2.262 117.691 120.200 -0.410 0.000 2.418 14 E HA -0.137 4.200 4.350 -0.023 0.000 0.197 14 E C 1.584 178.091 176.600 -0.155 0.000 1.026 14 E CA 0.768 57.025 56.400 -0.238 0.000 0.862 14 E CB -0.375 29.174 29.700 -0.253 0.000 0.799 14 E HN 0.449 nan 8.360 nan 0.000 0.518 15 H N -2.263 116.774 119.070 -0.054 0.000 2.595 15 H HA -0.002 4.542 4.556 -0.021 0.000 0.265 15 H C 0.834 176.257 175.328 0.159 0.000 0.953 15 H CA 0.291 56.371 56.048 0.054 0.000 1.197 15 H CB 0.163 29.962 29.762 0.063 0.000 1.438 15 H HN 0.285 nan 8.280 nan 0.000 0.531 16 W N 1.854 123.243 121.300 0.149 0.000 2.350 16 W HA -0.144 4.502 4.660 -0.022 0.000 0.289 16 W C 2.438 179.046 176.519 0.149 0.000 1.215 16 W CA 1.364 58.803 57.345 0.155 0.000 1.236 16 W CB -1.209 28.285 29.460 0.057 0.000 1.130 16 W HN 0.568 nan 8.180 nan 0.000 0.541 17 H N -0.634 118.605 119.070 0.283 0.000 2.457 17 H HA -0.065 4.478 4.556 -0.022 0.000 0.297 17 H C 1.836 177.224 175.328 0.101 0.000 1.092 17 H CA 1.963 58.111 56.048 0.167 0.000 1.309 17 H CB -0.599 29.212 29.762 0.083 0.000 1.382 17 H HN 0.032 nan 8.280 nan 0.000 0.535 18 K N 0.045 120.141 120.400 -0.507 0.000 2.025 18 K HA -0.107 4.199 4.320 -0.023 0.000 0.207 18 K C 1.386 177.845 176.600 -0.236 0.000 1.049 18 K CA 1.547 57.609 56.287 -0.374 0.000 0.933 18 K CB 0.089 32.383 32.500 -0.343 0.000 0.714 18 K HN 0.313 nan 8.250 nan 0.000 0.438 19 D N -0.738 119.489 120.400 -0.288 0.000 2.289 19 D HA 0.012 4.639 4.640 -0.023 0.000 0.207 19 D C -0.319 175.459 176.300 -0.871 0.000 0.966 19 D CA 0.779 54.401 54.000 -0.630 0.000 0.868 19 D CB 0.347 40.601 40.800 -0.909 0.000 0.943 19 D HN 0.033 nan 8.370 nan 0.000 0.514 20 F N -0.485 119.450 119.950 -0.024 0.000 2.686 20 F HA 0.316 4.828 4.527 -0.025 0.000 0.365 20 F C -1.827 173.995 175.800 0.036 0.000 1.196 20 F CA -2.088 55.901 58.000 -0.018 0.000 1.198 20 F CB 1.896 40.847 39.000 -0.082 0.000 1.454 20 F HN -0.241 nan 8.300 nan 0.000 0.539 21 P HA -0.211 nan 4.420 nan 0.000 0.218 21 P C 1.955 179.337 177.300 0.137 0.000 1.146 21 P CA 1.160 64.336 63.100 0.127 0.000 0.813 21 P CB 0.360 32.102 31.700 0.070 0.000 0.778 22 I N -0.596 120.054 120.570 0.134 0.000 2.850 22 I HA -0.151 4.005 4.170 -0.023 0.000 0.266 22 I C 1.897 178.087 176.117 0.121 0.000 1.257 22 I CA 0.475 61.840 61.300 0.109 0.000 1.465 22 I CB -0.884 37.170 38.000 0.089 0.000 1.091 22 I HN -0.149 nan 8.210 nan 0.000 0.467 23 A N -0.158 122.763 122.820 0.169 0.000 2.024 23 A HA -0.210 4.097 4.320 -0.023 0.000 0.220 23 A C 2.046 179.702 177.584 0.119 0.000 1.164 23 A CA 1.509 53.654 52.037 0.180 0.000 0.643 23 A CB -0.455 18.713 19.000 0.280 0.000 0.806 23 A HN 0.491 nan 8.150 nan 0.000 0.451 24 K N -0.172 120.285 120.400 0.095 0.000 2.498 24 K HA 0.251 4.557 4.320 -0.023 0.000 0.207 24 K C 0.898 177.523 176.600 0.043 0.000 1.033 24 K CA 0.073 56.385 56.287 0.041 0.000 1.138 24 K CB 0.577 33.080 32.500 0.004 0.000 0.860 24 K HN 0.393 nan 8.250 nan 0.000 0.490 25 G N 0.768 109.604 108.800 0.061 0.000 2.553 25 G HA2 -0.020 3.926 3.960 -0.023 0.000 0.278 25 G HA3 -0.020 3.926 3.960 -0.023 0.000 0.278 25 G C 0.526 175.458 174.900 0.054 0.000 1.349 25 G CA -0.325 44.809 45.100 0.057 0.000 1.037 25 G HN 0.076 nan 8.290 nan 0.000 0.508 26 E N -0.574 119.660 120.200 0.056 0.000 2.385 26 E HA -0.008 4.328 4.350 -0.023 0.000 0.194 26 E C 1.333 177.981 176.600 0.080 0.000 1.013 26 E CA 0.347 56.782 56.400 0.057 0.000 0.866 26 E CB 0.293 30.023 29.700 0.050 0.000 0.832 26 E HN 0.640 nan 8.360 nan 0.000 0.500 27 R N 0.457 121.017 120.500 0.100 0.000 2.718 27 R HA 0.273 4.599 4.340 -0.023 0.000 0.307 27 R C -0.122 176.284 176.300 0.177 0.000 1.244 27 R CA -0.412 55.777 56.100 0.148 0.000 1.348 27 R CB 0.337 30.727 30.300 0.150 0.000 1.304 27 R HN -0.234 nan 8.270 nan 0.000 0.663 28 Q N 0.904 120.792 119.800 0.148 0.000 2.306 28 Q HA 0.384 4.710 4.340 -0.023 0.000 0.241 28 Q C -0.445 175.658 176.000 0.173 0.000 0.948 28 Q CA -0.053 55.839 55.803 0.148 0.000 0.886 28 Q CB 2.087 30.887 28.738 0.103 0.000 1.227 28 Q HN 0.342 nan 8.270 nan 0.000 0.457 29 S N 2.102 117.904 115.700 0.170 0.000 2.600 29 S HA 0.650 5.106 4.470 -0.023 0.000 0.300 29 S C -2.338 172.255 174.600 -0.011 0.000 1.087 29 S CA -1.138 57.110 58.200 0.080 0.000 0.965 29 S CB 2.024 65.307 63.200 0.138 0.000 1.089 29 S HN 0.444 nan 8.310 nan 0.000 0.496 30 P HA 0.465 nan 4.420 nan 0.000 0.279 30 P C -0.907 176.213 177.300 -0.301 0.000 1.282 30 P CA -0.416 62.343 63.100 -0.568 0.000 0.788 30 P CB 0.517 31.740 31.700 -0.796 0.000 1.139 31 V N -4.231 115.487 119.914 -0.327 0.000 3.130 31 V HA 0.552 4.659 4.120 -0.023 0.000 0.310 31 V C -0.752 175.257 176.094 -0.141 0.000 1.158 31 V CA -1.117 61.049 62.300 -0.223 0.000 1.029 31 V CB 1.471 33.067 31.823 -0.378 0.000 1.057 31 V HN 0.406 nan 8.190 nan 0.000 0.436 32 D N 0.934 121.257 120.400 -0.128 0.000 2.351 32 D HA 0.407 5.033 4.640 -0.023 0.000 0.251 32 D C -0.323 175.876 176.300 -0.169 0.000 1.137 32 D CA -0.020 53.916 54.000 -0.107 0.000 0.879 32 D CB 0.820 41.565 40.800 -0.092 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.320 123.770 120.570 -0.199 0.000 2.291 33 I HA 0.123 4.280 4.170 -0.023 0.000 0.292 33 I C -0.033 175.875 176.117 -0.347 0.000 1.064 33 I CA -0.429 60.654 61.300 -0.362 0.000 1.269 33 I CB 0.890 38.515 38.000 -0.625 0.000 1.418 33 I HN 0.385 nan 8.210 nan 0.000 0.485 34 D N 4.337 124.590 120.400 -0.246 0.000 2.393 34 D HA 0.045 4.671 4.640 -0.023 0.000 0.232 34 D C 1.578 177.776 176.300 -0.170 0.000 1.192 34 D CA -0.126 53.783 54.000 -0.153 0.000 0.882 34 D CB 0.958 41.714 40.800 -0.073 0.000 1.038 34 D HN 0.648 nan 8.370 nan 0.000 0.499 35 T N 0.895 115.324 114.554 -0.209 0.000 2.881 35 T HA -0.217 4.119 4.350 -0.023 0.000 0.270 35 T C 1.359 175.946 174.700 -0.190 0.000 1.068 35 T CA 1.013 62.994 62.100 -0.199 0.000 1.131 35 T CB -0.207 68.563 68.868 -0.164 0.000 0.871 35 T HN 0.503 nan 8.240 nan 0.000 0.479 36 H N 0.323 119.401 119.070 0.012 0.000 2.539 36 H HA 0.213 4.755 4.556 -0.023 0.000 0.267 36 H C 1.561 176.893 175.328 0.007 0.000 0.982 36 H CA 1.065 57.126 56.048 0.021 0.000 1.146 36 H CB 0.224 29.994 29.762 0.013 0.000 1.382 36 H HN 0.469 nan 8.280 nan 0.000 0.577 37 T N -0.177 114.417 114.554 0.066 0.000 3.023 37 T HA 0.228 4.564 4.350 -0.023 0.000 0.249 37 T C 1.188 175.898 174.700 0.018 0.000 1.050 37 T CA 0.148 62.268 62.100 0.034 0.000 1.088 37 T CB 0.273 69.144 68.868 0.006 0.000 0.946 37 T HN 0.292 nan 8.240 nan 0.000 0.480 38 A N 2.114 124.937 122.820 0.004 0.000 2.477 38 A HA 0.437 4.744 4.320 -0.023 0.000 0.246 38 A C 0.206 177.815 177.584 0.042 0.000 1.078 38 A CA -0.003 52.056 52.037 0.036 0.000 0.770 38 A CB 0.121 19.167 19.000 0.077 0.000 1.011 38 A HN 0.281 nan 8.150 nan 0.000 0.494 39 K N 2.250 122.670 120.400 0.033 0.000 2.182 39 K HA 0.319 4.625 4.320 -0.023 0.000 0.262 39 K C -0.844 175.751 176.600 -0.009 0.000 0.957 39 K CA -0.590 55.708 56.287 0.018 0.000 0.842 39 K CB 0.869 33.376 32.500 0.011 0.000 1.099 39 K HN 0.730 nan 8.250 nan 0.000 0.438 40 Y N 2.995 123.214 120.300 -0.135 0.000 2.717 40 Y HA -0.065 4.471 4.550 -0.023 0.000 0.330 40 Y C -0.274 175.561 175.900 -0.107 0.000 1.217 40 Y CA 0.336 58.327 58.100 -0.182 0.000 1.506 40 Y CB 0.625 38.984 38.460 -0.168 0.000 1.268 40 Y HN 0.540 nan 8.280 nan 0.000 0.561 41 D N 8.346 128.280 120.400 -0.776 0.000 2.453 41 D HA 0.284 4.911 4.640 -0.023 0.000 0.238 41 D C -2.143 173.603 176.300 -0.922 0.000 1.088 41 D CA -2.568 51.040 54.000 -0.653 0.000 0.854 41 D CB 1.882 42.508 40.800 -0.290 0.000 1.076 41 D HN 0.343 nan 8.370 nan 0.000 0.533 42 P HA -0.091 nan 4.420 nan 0.000 0.220 42 P C 1.046 178.222 177.300 -0.207 0.000 1.148 42 P CA 0.808 63.635 63.100 -0.456 0.000 0.803 42 P CB 0.221 31.800 31.700 -0.203 0.000 0.782 43 S N -2.067 113.524 115.700 -0.181 0.000 2.593 43 S HA 0.066 4.523 4.470 -0.023 0.000 0.217 43 S C 0.643 175.206 174.600 -0.062 0.000 0.966 43 S CA -0.101 58.045 58.200 -0.090 0.000 0.914 43 S CB -0.863 62.296 63.200 -0.068 0.000 0.776 43 S HN -0.120 nan 8.310 nan 0.000 0.523 44 L N 2.791 123.965 121.223 -0.082 0.000 2.360 44 L HA 0.421 4.747 4.340 -0.023 0.000 0.276 44 L C 0.349 177.230 176.870 0.019 0.000 1.121 44 L CA 0.241 55.075 54.840 -0.010 0.000 0.845 44 L CB 0.382 42.439 42.059 -0.004 0.000 1.143 44 L HN 0.145 nan 8.230 nan 0.000 0.452 45 K N 4.670 125.091 120.400 0.035 0.000 2.168 45 K HA 0.307 4.613 4.320 -0.023 0.000 0.258 45 K C -2.162 174.474 176.600 0.060 0.000 1.010 45 K CA -1.298 55.008 56.287 0.032 0.000 0.929 45 K CB 0.045 32.553 32.500 0.013 0.000 0.998 45 K HN 0.366 nan 8.250 nan 0.000 0.479 46 P HA -0.071 nan 4.420 nan 0.000 0.266 46 P C -0.699 176.620 177.300 0.032 0.000 1.195 46 P CA -0.008 63.123 63.100 0.052 0.000 0.768 46 P CB 0.428 32.141 31.700 0.021 0.000 0.838 47 L N 2.459 123.713 121.223 0.051 0.000 2.367 47 L HA 0.209 4.536 4.340 -0.023 0.000 0.275 47 L C 0.334 177.146 176.870 -0.097 0.000 1.129 47 L CA 0.211 55.017 54.840 -0.056 0.000 0.839 47 L CB 0.659 42.666 42.059 -0.087 0.000 1.133 47 L HN 0.363 nan 8.230 nan 0.000 0.453 48 S N 4.274 119.889 115.700 -0.142 0.000 2.566 48 S HA 0.500 4.957 4.470 -0.023 0.000 0.324 48 S C -0.791 173.676 174.600 -0.222 0.000 1.081 48 S CA -0.612 57.499 58.200 -0.148 0.000 1.105 48 S CB 0.981 64.115 63.200 -0.109 0.000 0.981 48 S HN 0.361 nan 8.310 nan 0.000 0.464 49 V N 5.155 124.907 119.914 -0.270 0.000 2.350 49 V HA 0.461 4.567 4.120 -0.023 0.000 0.285 49 V C -0.191 175.660 176.094 -0.406 0.000 1.014 49 V CA -0.628 61.402 62.300 -0.450 0.000 0.831 49 V CB 1.354 32.831 31.823 -0.577 0.000 1.000 49 V HN 0.869 nan 8.190 nan 0.000 0.433 50 S N 4.653 120.171 115.700 -0.304 0.000 2.426 50 S HA 0.452 4.908 4.470 -0.023 0.000 0.236 50 S C 0.075 174.728 174.600 0.088 0.000 1.368 50 S CA -0.425 57.710 58.200 -0.107 0.000 1.154 50 S CB 0.026 63.197 63.200 -0.048 0.000 1.037 50 S HN 0.748 nan 8.310 nan 0.000 0.481 51 Y N 1.261 121.542 120.300 -0.033 0.000 2.555 51 Y HA 0.018 4.556 4.550 -0.020 0.000 0.259 51 Y C 1.920 177.814 175.900 -0.009 0.000 1.179 51 Y CA -0.695 57.390 58.100 -0.026 0.000 1.230 51 Y CB 0.341 38.781 38.460 -0.033 0.000 1.146 51 Y HN 0.575 nan 8.280 nan 0.000 0.526 52 D N 0.146 120.622 120.400 0.126 0.000 2.104 52 D HA -0.215 4.412 4.640 -0.023 0.000 0.194 52 D C 0.989 177.330 176.300 0.068 0.000 0.994 52 D CA 1.380 55.422 54.000 0.072 0.000 0.830 52 D CB -0.139 40.684 40.800 0.037 0.000 0.959 52 D HN 0.282 nan 8.370 nan 0.000 0.452 53 Q N 0.493 120.337 119.800 0.074 0.000 2.201 53 Q HA 0.419 4.745 4.340 -0.023 0.000 0.217 53 Q C 0.069 176.123 176.000 0.090 0.000 0.860 53 Q CA -0.222 55.621 55.803 0.067 0.000 0.984 53 Q CB 0.621 29.390 28.738 0.052 0.000 1.095 53 Q HN 0.365 nan 8.270 nan 0.000 0.477 54 A N 1.197 124.084 122.820 0.111 0.000 2.511 54 A HA 0.284 4.590 4.320 -0.023 0.000 0.242 54 A C 0.071 177.800 177.584 0.242 0.000 1.069 54 A CA 0.371 52.506 52.037 0.164 0.000 0.763 54 A CB 0.211 19.277 19.000 0.110 0.000 1.001 54 A HN 0.125 nan 8.150 nan 0.000 0.498 55 T N 2.648 117.394 114.554 0.319 0.000 2.977 55 T HA 0.433 4.770 4.350 -0.023 0.000 0.346 55 T C 0.257 175.044 174.700 0.145 0.000 1.140 55 T CA -0.147 62.073 62.100 0.199 0.000 1.040 55 T CB 0.421 69.363 68.868 0.123 0.000 1.046 55 T HN 0.897 nan 8.240 nan 0.000 0.494 56 S N 3.008 118.647 115.700 -0.103 0.000 2.585 56 S HA 0.497 4.953 4.470 -0.023 0.000 0.273 56 S C 0.843 175.307 174.600 -0.226 0.000 1.339 56 S CA -0.800 57.080 58.200 -0.533 0.000 1.028 56 S CB 0.919 63.795 63.200 -0.540 0.000 0.906 56 S HN 0.580 nan 8.310 nan 0.000 0.528 57 L N 0.360 121.455 121.223 -0.215 0.000 2.586 57 L HA 0.399 4.725 4.340 -0.023 0.000 0.204 57 L C 0.633 177.475 176.870 -0.047 0.000 1.053 57 L CA -0.115 54.671 54.840 -0.091 0.000 0.856 57 L CB 0.049 42.072 42.059 -0.060 0.000 1.192 57 L HN 0.884 nan 8.230 nan 0.000 0.484 58 R N -0.690 119.777 120.500 -0.054 0.000 2.741 58 R HA 0.532 4.858 4.340 -0.023 0.000 0.276 58 R C -1.552 174.690 176.300 -0.097 0.000 1.028 58 R CA -0.610 55.483 56.100 -0.012 0.000 0.865 58 R CB 1.356 31.635 30.300 -0.036 0.000 1.268 58 R HN -0.032 nan 8.270 nan 0.000 0.475 59 I N 1.394 121.870 120.570 -0.158 0.000 2.509 59 I HA 0.627 4.783 4.170 -0.023 0.000 0.293 59 I C -1.648 174.353 176.117 -0.194 0.000 1.020 59 I CA -1.484 59.639 61.300 -0.295 0.000 1.088 59 I CB 1.861 39.467 38.000 -0.657 0.000 1.267 59 I HN 0.697 nan 8.210 nan 0.000 0.430 60 L N 8.079 129.221 121.223 -0.135 0.000 2.409 60 L HA 0.515 4.842 4.340 -0.023 0.000 0.272 60 L C -1.141 175.701 176.870 -0.046 0.000 0.980 60 L CA -0.303 54.482 54.840 -0.091 0.000 0.826 60 L CB 1.634 43.643 42.059 -0.083 0.000 1.268 60 L HN 0.584 nan 8.230 nan 0.000 0.407 61 N N 2.902 121.572 118.700 -0.049 0.000 2.401 61 N HA 0.110 4.836 4.740 -0.023 0.000 0.255 61 N C -0.045 175.421 175.510 -0.073 0.000 1.110 61 N CA -0.039 52.998 53.050 -0.023 0.000 0.949 61 N CB 0.673 39.148 38.487 -0.020 0.000 1.110 61 N HN 0.792 nan 8.380 nan 0.000 0.490 62 N N 2.921 121.529 118.700 -0.152 0.000 2.235 62 N HA 0.159 4.886 4.740 -0.023 0.000 0.209 62 N C 1.008 176.384 175.510 -0.222 0.000 1.122 62 N CA 0.248 53.166 53.050 -0.220 0.000 0.845 62 N CB 0.117 38.412 38.487 -0.320 0.000 1.004 62 N HN 0.618 nan 8.380 nan 0.000 0.499 63 G N 0.421 109.155 108.800 -0.110 0.000 2.176 63 G HA2 -0.333 3.614 3.960 -0.023 0.000 0.253 63 G HA3 -0.333 3.614 3.960 -0.023 0.000 0.253 63 G C 0.662 175.666 174.900 0.175 0.000 0.979 63 G CA 0.647 45.765 45.100 0.029 0.000 0.641 63 G HN 0.731 nan 8.290 nan 0.000 0.530 64 H N -1.950 117.214 119.070 0.157 0.000 3.207 64 H HA 0.714 5.273 4.556 0.005 0.000 0.237 64 H C 0.931 176.422 175.328 0.271 0.000 0.959 64 H CA 1.012 57.236 56.048 0.293 0.000 1.091 64 H CB 0.228 30.071 29.762 0.135 0.000 1.447 64 H HN 1.295 nan 8.280 nan 0.000 0.477 65 A N 1.160 123.952 122.820 -0.046 0.000 2.593 65 A HA 0.534 4.841 4.320 -0.023 0.000 0.304 65 A C -1.865 175.738 177.584 0.032 0.000 1.233 65 A CA -0.619 51.422 52.037 0.007 0.000 0.661 65 A CB 0.729 19.704 19.000 -0.042 0.000 1.338 65 A HN 0.241 nan 8.150 nan 0.000 0.495 66 F N -0.121 119.885 119.950 0.093 0.000 2.495 66 F HA 0.739 5.238 4.527 -0.045 0.000 0.327 66 F C -0.618 175.169 175.800 -0.021 0.000 1.103 66 F CA -1.010 56.965 58.000 -0.042 0.000 0.949 66 F CB 1.073 39.995 39.000 -0.130 0.000 1.142 66 F HN 0.449 nan 8.300 nan 0.000 0.457 67 N N 2.272 121.000 118.700 0.046 0.000 2.424 67 N HA 0.510 5.237 4.740 -0.023 0.000 0.271 67 N C -1.479 173.937 175.510 -0.156 0.000 0.985 67 N CA -0.964 52.058 53.050 -0.045 0.000 0.921 67 N CB 2.403 40.857 38.487 -0.055 0.000 1.149 67 N HN 0.458 nan 8.380 nan 0.000 0.492 68 V N 2.401 122.071 119.914 -0.406 0.000 2.408 68 V HA 0.125 4.231 4.120 -0.023 0.000 0.267 68 V C 0.125 175.984 176.094 -0.393 0.000 1.047 68 V CA -0.228 61.713 62.300 -0.599 0.000 0.937 68 V CB 0.452 31.556 31.823 -1.199 0.000 0.999 68 V HN 0.675 nan 8.190 nan 0.000 0.472 69 E N 4.192 124.224 120.200 -0.281 0.000 2.214 69 E HA 0.632 4.968 4.350 -0.023 0.000 0.274 69 E C -1.272 175.198 176.600 -0.216 0.000 0.977 69 E CA -0.386 55.947 56.400 -0.112 0.000 0.827 69 E CB 1.774 31.424 29.700 -0.083 0.000 1.130 69 E HN 0.494 nan 8.360 nan 0.000 0.394 70 F N 0.561 120.502 119.950 -0.015 0.000 2.579 70 F HA 0.193 4.706 4.527 -0.022 0.000 0.324 70 F C 0.274 176.098 175.800 0.040 0.000 1.058 70 F CA -1.014 57.000 58.000 0.023 0.000 0.944 70 F CB 1.336 40.347 39.000 0.019 0.000 1.245 70 F HN 0.294 nan 8.300 nan 0.000 0.477 71 D N 1.865 122.398 120.400 0.221 0.000 2.338 71 D HA 0.061 4.687 4.640 -0.023 0.000 0.255 71 D C -0.043 176.377 176.300 0.200 0.000 1.237 71 D CA 0.041 54.140 54.000 0.164 0.000 0.883 71 D CB 0.579 41.447 40.800 0.113 0.000 1.087 71 D HN 0.583 nan 8.370 nan 0.000 0.485 72 D N 0.971 121.505 120.400 0.223 0.000 2.462 72 D HA -0.074 4.553 4.640 -0.023 0.000 0.221 72 D C 1.046 177.516 176.300 0.284 0.000 1.173 72 D CA -0.174 53.991 54.000 0.275 0.000 0.831 72 D CB -0.223 40.858 40.800 0.467 0.000 1.001 72 D HN 0.204 nan 8.370 nan 0.000 0.499 73 S N -1.164 114.654 115.700 0.195 0.000 2.522 73 S HA 0.001 4.457 4.470 -0.023 0.000 0.227 73 S C 0.775 175.455 174.600 0.133 0.000 0.986 73 S CA 0.101 58.399 58.200 0.164 0.000 0.929 73 S CB -0.066 63.201 63.200 0.112 0.000 0.769 73 S HN 0.266 nan 8.310 nan 0.000 0.529 74 Q N 0.205 120.073 119.800 0.112 0.000 2.451 74 Q HA 0.364 4.691 4.340 -0.023 0.000 0.281 74 Q C -1.803 174.226 176.000 0.048 0.000 1.099 74 Q CA -0.893 54.954 55.803 0.074 0.000 0.806 74 Q CB 1.491 30.265 28.738 0.059 0.000 1.419 74 Q HN 0.073 nan 8.270 nan 0.000 0.427 75 D N 1.994 122.404 120.400 0.017 0.000 2.367 75 D HA 0.074 4.701 4.640 -0.023 0.000 0.255 75 D C -0.115 176.187 176.300 0.004 0.000 1.300 75 D CA 0.728 54.718 54.000 -0.017 0.000 0.959 75 D CB 0.600 41.380 40.800 -0.032 0.000 1.064 75 D HN 0.361 nan 8.370 nan 0.000 0.509 76 K N 0.925 121.332 120.400 0.012 0.000 2.847 76 K HA 0.346 4.653 4.320 -0.023 0.000 0.251 76 K C 0.228 176.858 176.600 0.050 0.000 1.299 76 K CA -0.428 55.881 56.287 0.037 0.000 0.926 76 K CB 0.169 32.704 32.500 0.059 0.000 1.824 76 K HN 0.177 nan 8.250 nan 0.000 0.388 77 A N 2.898 125.748 122.820 0.050 0.000 2.410 77 A HA 0.372 4.678 4.320 -0.023 0.000 0.292 77 A C -0.113 177.558 177.584 0.146 0.000 1.232 77 A CA -0.262 51.841 52.037 0.110 0.000 0.893 77 A CB -0.691 18.238 19.000 -0.119 0.000 1.131 77 A HN 0.219 nan 8.150 nan 0.000 0.530 78 V N 1.528 121.542 119.914 0.167 0.000 2.823 78 V HA 0.732 4.839 4.120 -0.023 0.000 0.312 78 V C -0.484 175.615 176.094 0.007 0.000 1.072 78 V CA -1.043 61.306 62.300 0.082 0.000 0.937 78 V CB 1.775 33.589 31.823 -0.015 0.000 1.013 78 V HN 0.676 nan 8.190 nan 0.000 0.430 79 L N 4.391 125.561 121.223 -0.089 0.000 2.313 79 L HA 0.743 5.070 4.340 -0.023 0.000 0.283 79 L C -0.187 176.579 176.870 -0.173 0.000 1.013 79 L CA -0.399 54.269 54.840 -0.288 0.000 0.816 79 L CB 1.573 43.215 42.059 -0.695 0.000 1.236 79 L HN 1.108 nan 8.230 nan 0.000 0.419 80 K N 2.937 123.235 120.400 -0.171 0.000 2.499 80 K HA 0.860 5.166 4.320 -0.023 0.000 0.277 80 K C -0.172 176.351 176.600 -0.129 0.000 1.025 80 K CA -0.159 56.066 56.287 -0.102 0.000 0.900 80 K CB 1.806 34.277 32.500 -0.049 0.000 1.494 80 K HN 0.649 nan 8.250 nan 0.000 0.442 81 G N -0.467 108.283 108.800 -0.083 0.000 2.642 81 G HA2 0.172 4.119 3.960 -0.023 0.000 0.231 81 G HA3 0.172 4.119 3.960 -0.023 0.000 0.231 81 G C 0.596 175.442 174.900 -0.089 0.000 1.338 81 G CA 0.353 45.412 45.100 -0.068 0.000 0.883 81 G HN 1.830 nan 8.290 nan 0.000 0.570 82 G N -0.729 108.053 108.800 -0.029 0.000 2.622 82 G HA2 -0.073 3.873 3.960 -0.023 0.000 0.307 82 G HA3 -0.073 3.873 3.960 -0.023 0.000 0.307 82 G C -0.314 174.601 174.900 0.025 0.000 1.226 82 G CA 1.738 46.861 45.100 0.037 0.000 0.997 82 G HN 1.611 nan 8.290 nan 0.000 0.551 83 P HA 0.259 nan 4.420 nan 0.000 0.255 83 P C 0.645 177.921 177.300 -0.040 0.000 1.248 83 P CA 0.326 63.427 63.100 0.001 0.000 0.807 83 P CB 0.017 31.730 31.700 0.021 0.000 1.150 84 L N 0.621 121.792 121.223 -0.087 0.000 2.350 84 L HA 0.356 4.682 4.340 -0.023 0.000 0.275 84 L C 0.323 177.216 176.870 0.039 0.000 1.099 84 L CA -0.405 54.400 54.840 -0.058 0.000 0.808 84 L CB 0.589 42.536 42.059 -0.186 0.000 1.149 84 L HN -0.227 nan 8.230 nan 0.000 0.442 85 D N 2.444 122.911 120.400 0.112 0.000 2.256 85 D HA 0.520 5.147 4.640 -0.023 0.000 0.240 85 D C 0.522 176.872 176.300 0.083 0.000 1.062 85 D CA 0.410 54.453 54.000 0.072 0.000 0.832 85 D CB 2.039 42.865 40.800 0.044 0.000 1.135 85 D HN 0.770 nan 8.370 nan 0.000 0.484 86 G N 2.407 111.221 108.800 0.023 0.000 2.542 86 G HA2 -0.189 3.757 3.960 -0.023 0.000 0.235 86 G HA3 -0.189 3.757 3.960 -0.023 0.000 0.235 86 G C -0.497 174.402 174.900 -0.001 0.000 1.286 86 G CA -0.528 44.551 45.100 -0.035 0.000 0.904 86 G HN 0.518 nan 8.290 nan 0.000 0.577 87 T N 0.584 115.074 114.554 -0.107 0.000 2.824 87 T HA 0.633 4.970 4.350 -0.023 0.000 0.282 87 T C -1.175 173.393 174.700 -0.219 0.000 0.993 87 T CA -0.090 61.959 62.100 -0.086 0.000 0.967 87 T CB 1.343 70.137 68.868 -0.123 0.000 0.960 87 T HN 0.515 nan 8.240 nan 0.000 0.441 88 Y N 1.595 121.779 120.300 -0.192 0.000 2.341 88 Y HA 0.501 5.037 4.550 -0.024 0.000 0.338 88 Y C 0.778 176.542 175.900 -0.228 0.000 0.965 88 Y CA -1.136 56.839 58.100 -0.209 0.000 1.108 88 Y CB 1.499 39.874 38.460 -0.142 0.000 1.180 88 Y HN 0.276 nan 8.280 nan 0.000 0.458 89 R N 2.676 122.953 120.500 -0.373 0.000 2.312 89 R HA 0.315 4.642 4.340 -0.023 0.000 0.311 89 R C -0.984 175.193 176.300 -0.206 0.000 1.004 89 R CA -1.116 54.745 56.100 -0.398 0.000 0.902 89 R CB 1.207 30.995 30.300 -0.853 0.000 1.073 89 R HN 0.542 nan 8.270 nan 0.000 0.457 90 L N 4.509 125.694 121.223 -0.063 0.000 2.513 90 L HA 0.014 4.341 4.340 -0.023 0.000 0.272 90 L C 0.603 177.390 176.870 -0.139 0.000 1.187 90 L CA 0.969 55.618 54.840 -0.319 0.000 0.895 90 L CB 0.380 42.102 42.059 -0.563 0.000 1.147 90 L HN 0.786 nan 8.230 nan 0.000 0.483 91 I N 2.432 122.985 120.570 -0.029 0.000 3.565 91 I HA 0.165 4.322 4.170 -0.023 0.000 0.287 91 I C -0.230 175.987 176.117 0.167 0.000 1.193 91 I CA 0.028 61.427 61.300 0.164 0.000 1.402 91 I CB 0.320 38.486 38.000 0.276 0.000 1.284 91 I HN 0.884 nan 8.210 nan 0.000 0.454 92 Q N 0.358 120.217 119.800 0.097 0.000 2.575 92 Q HA 0.408 4.734 4.340 -0.023 0.000 0.290 92 Q C -1.206 174.904 176.000 0.184 0.000 0.963 92 Q CA -0.808 55.103 55.803 0.181 0.000 0.783 92 Q CB 1.493 30.271 28.738 0.067 0.000 1.467 92 Q HN 0.164 nan 8.270 nan 0.000 0.402 93 F N -1.209 118.854 119.950 0.188 0.000 2.593 93 F HA 0.926 5.444 4.527 -0.015 0.000 0.320 93 F C -0.704 175.100 175.800 0.005 0.000 1.060 93 F CA -0.621 57.388 58.000 0.015 0.000 0.940 93 F CB 1.934 40.900 39.000 -0.057 0.000 1.268 93 F HN 0.881 nan 8.300 nan 0.000 0.475 94 H N -0.807 118.317 119.070 0.089 0.000 2.948 94 H HA 0.611 5.156 4.556 -0.017 0.000 0.315 94 H C -2.332 172.813 175.328 -0.305 0.000 1.360 94 H CA -1.162 54.801 56.048 -0.141 0.000 1.125 94 H CB 1.618 31.323 29.762 -0.094 0.000 1.844 94 H HN 0.672 nan 8.280 nan 0.000 0.529 95 F N -0.177 119.758 119.950 -0.024 0.000 2.620 95 F HA 0.485 4.994 4.527 -0.030 0.000 0.320 95 F C 0.120 175.971 175.800 0.085 0.000 1.069 95 F CA -0.706 57.374 58.000 0.134 0.000 0.953 95 F CB 1.929 41.171 39.000 0.403 0.000 1.322 95 F HN 0.420 nan 8.300 nan 0.000 0.479 96 H N 0.022 119.432 119.070 0.568 0.000 2.538 96 H HA 0.407 4.953 4.556 -0.017 0.000 0.353 96 H C -1.467 174.197 175.328 0.559 0.000 1.109 96 H CA -0.907 55.377 56.048 0.394 0.000 1.192 96 H CB 2.218 32.166 29.762 0.311 0.000 1.555 96 H HN 0.825 nan 8.280 nan 0.000 0.518 97 W N 1.239 122.786 121.300 0.411 0.000 3.042 97 W HA 0.661 5.297 4.660 -0.040 0.000 0.342 97 W C -0.845 175.872 176.519 0.330 0.000 1.240 97 W CA -1.348 56.183 57.345 0.311 0.000 1.166 97 W CB 0.507 30.151 29.460 0.306 0.000 1.469 97 W HN 0.697 nan 8.180 nan 0.000 0.579 98 G N -0.139 108.931 108.800 0.450 0.000 2.552 98 G HA2 0.414 4.360 3.960 -0.023 0.000 0.318 98 G HA3 0.414 4.360 3.960 -0.023 0.000 0.318 98 G C 0.317 175.438 174.900 0.367 0.000 1.240 98 G CA -0.393 44.925 45.100 0.364 0.000 1.002 98 G HN 0.946 nan 8.290 nan 0.000 0.493 99 S N -1.351 114.526 115.700 0.294 0.000 2.496 99 S HA 0.246 4.703 4.470 -0.023 0.000 0.224 99 S C 0.562 175.269 174.600 0.178 0.000 0.996 99 S CA 0.244 58.582 58.200 0.230 0.000 0.927 99 S CB -0.090 63.226 63.200 0.192 0.000 0.774 99 S HN 0.197 nan 8.310 nan 0.000 0.524 100 L N 1.367 122.688 121.223 0.163 0.000 2.415 100 L HA 0.485 4.812 4.340 -0.023 0.000 0.256 100 L C -0.044 176.875 176.870 0.083 0.000 1.010 100 L CA -0.377 54.527 54.840 0.106 0.000 0.826 100 L CB 1.548 43.660 42.059 0.087 0.000 1.405 100 L HN -0.063 nan 8.230 nan 0.000 0.410 101 D N 1.307 121.736 120.400 0.049 0.000 2.218 101 D HA -0.082 4.544 4.640 -0.023 0.000 0.204 101 D C 1.696 177.996 176.300 -0.000 0.000 0.976 101 D CA 1.385 55.401 54.000 0.027 0.000 0.853 101 D CB 0.250 41.056 40.800 0.009 0.000 0.939 101 D HN 0.846 nan 8.370 nan 0.000 0.481 102 G N 0.002 108.797 108.800 -0.008 0.000 2.776 102 G HA2 -0.071 3.875 3.960 -0.023 0.000 0.209 102 G HA3 -0.071 3.875 3.960 -0.023 0.000 0.209 102 G C 0.505 175.355 174.900 -0.082 0.000 1.145 102 G CA 0.155 45.228 45.100 -0.046 0.000 0.791 102 G HN 0.394 nan 8.290 nan 0.000 0.530 103 Q N -3.499 116.255 119.800 -0.078 0.000 2.534 103 Q HA 0.595 4.921 4.340 -0.023 0.000 0.290 103 Q C 0.087 175.932 176.000 -0.258 0.000 0.991 103 Q CA -0.488 55.177 55.803 -0.231 0.000 0.783 103 Q CB 1.507 30.161 28.738 -0.139 0.000 1.470 103 Q HN 0.372 nan 8.270 nan 0.000 0.406 104 G N 0.587 108.965 108.800 -0.703 0.000 3.211 104 G HA2 -0.167 3.780 3.960 -0.023 0.000 0.202 104 G HA3 -0.167 3.780 3.960 -0.023 0.000 0.202 104 G C 0.082 174.798 174.900 -0.307 0.000 1.035 104 G CA 0.071 44.894 45.100 -0.461 0.000 0.846 104 G HN 1.152 nan 8.290 nan 0.000 0.464 105 S N 0.523 116.118 115.700 -0.175 0.000 2.593 105 S HA 0.568 5.024 4.470 -0.023 0.000 0.269 105 S C 0.844 175.466 174.600 0.035 0.000 1.334 105 S CA 0.721 58.993 58.200 0.121 0.000 1.015 105 S CB 2.019 65.449 63.200 0.384 0.000 0.912 105 S HN 0.393 nan 8.310 nan 0.000 0.541 106 E N 0.696 121.012 120.200 0.194 0.000 2.065 106 E HA 0.039 4.376 4.350 -0.023 0.000 0.191 106 E C -0.109 176.499 176.600 0.014 0.000 0.960 106 E CA 0.370 56.840 56.400 0.117 0.000 0.824 106 E CB -0.228 29.488 29.700 0.027 0.000 0.793 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 H N 0.825 120.008 119.070 0.188 0.000 2.771 107 H HA 0.093 4.636 4.556 -0.023 0.000 0.364 107 H C 0.121 175.625 175.328 0.294 0.000 1.133 107 H CA 0.595 56.771 56.048 0.214 0.000 1.423 107 H CB 0.737 30.651 29.762 0.253 0.000 1.425 107 H HN 0.052 nan 8.280 nan 0.000 0.606 108 T N -1.063 113.623 114.554 0.220 0.000 2.916 108 T HA 0.622 4.959 4.350 -0.023 0.000 0.292 108 T C -0.847 173.834 174.700 -0.032 0.000 1.055 108 T CA -1.044 61.086 62.100 0.049 0.000 1.009 108 T CB 1.270 70.118 68.868 -0.033 0.000 1.118 108 T HN 0.281 nan 8.240 nan 0.000 0.497 109 V N 2.305 122.142 119.914 -0.128 0.000 2.376 109 V HA 0.351 4.457 4.120 -0.023 0.000 0.287 109 V C -0.530 175.475 176.094 -0.149 0.000 1.015 109 V CA -0.727 61.462 62.300 -0.184 0.000 0.834 109 V CB 0.820 32.562 31.823 -0.136 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 5.006 125.319 120.400 -0.145 0.000 2.686 110 D HA -0.187 4.439 4.640 -0.023 0.000 0.235 110 D C 1.083 177.335 176.300 -0.079 0.000 1.160 110 D CA 0.941 54.892 54.000 -0.082 0.000 0.645 110 D CB -0.444 40.336 40.800 -0.032 0.000 1.039 110 D HN 0.847 nan 8.370 nan 0.000 0.423 111 K N -2.765 117.582 120.400 -0.088 0.000 3.529 111 K HA -0.271 4.035 4.320 -0.023 0.000 0.313 111 K C 0.603 177.135 176.600 -0.113 0.000 1.316 111 K CA 1.271 57.509 56.287 -0.082 0.000 0.988 111 K CB -1.263 31.202 32.500 -0.059 0.000 1.252 111 K HN 0.574 nan 8.250 nan 0.000 0.438 112 K N 2.563 122.870 120.400 -0.154 0.000 2.379 112 K HA 0.085 4.392 4.320 -0.023 0.000 0.284 112 K C -0.432 175.999 176.600 -0.281 0.000 1.044 112 K CA 0.260 56.401 56.287 -0.243 0.000 0.974 112 K CB 0.434 32.736 32.500 -0.329 0.000 0.962 112 K HN 0.004 nan 8.250 nan 0.000 0.474 113 K N 3.797 124.031 120.400 -0.277 0.000 2.183 113 K HA 0.172 4.478 4.320 -0.023 0.000 0.274 113 K C -0.798 175.619 176.600 -0.305 0.000 1.009 113 K CA -0.571 55.565 56.287 -0.252 0.000 0.888 113 K CB 0.815 33.150 32.500 -0.276 0.000 1.078 113 K HN 0.373 nan 8.250 nan 0.000 0.459 114 Y N 0.160 120.353 120.300 -0.177 0.000 2.334 114 Y HA 0.155 4.690 4.550 -0.023 0.000 0.325 114 Y C 1.492 177.367 175.900 -0.041 0.000 1.308 114 Y CA -0.084 57.964 58.100 -0.087 0.000 1.389 114 Y CB 0.925 39.380 38.460 -0.009 0.000 1.328 114 Y HN 0.733 nan 8.280 nan 0.000 0.532 115 A N 0.783 123.716 122.820 0.189 0.000 2.015 115 A HA 0.361 4.667 4.320 -0.023 0.000 0.219 115 A C 0.785 178.479 177.584 0.182 0.000 1.163 115 A CA 1.576 53.684 52.037 0.119 0.000 0.646 115 A CB -0.541 18.509 19.000 0.084 0.000 0.806 115 A HN 0.740 nan 8.150 nan 0.000 0.448 116 A N -1.684 121.292 122.820 0.260 0.000 2.586 116 A HA 0.666 4.972 4.320 -0.023 0.000 0.290 116 A C -1.042 176.774 177.584 0.387 0.000 1.086 116 A CA -0.270 51.978 52.037 0.351 0.000 0.665 116 A CB 0.763 19.966 19.000 0.338 0.000 1.279 116 A HN 0.210 nan 8.150 nan 0.000 0.423 117 E N 0.049 120.501 120.200 0.420 0.000 2.290 117 E HA 0.508 4.845 4.350 -0.023 0.000 0.274 117 E C -1.982 174.732 176.600 0.190 0.000 0.889 117 E CA -0.647 55.918 56.400 0.276 0.000 0.760 117 E CB 1.756 31.587 29.700 0.218 0.000 1.206 117 E HN 0.731 nan 8.360 nan 0.000 0.419 118 L N 4.690 125.960 121.223 0.077 0.000 2.292 118 L HA 0.400 4.726 4.340 -0.023 0.000 0.284 118 L C -1.403 175.399 176.870 -0.112 0.000 1.065 118 L CA -0.007 54.708 54.840 -0.210 0.000 0.806 118 L CB 0.836 42.763 42.059 -0.222 0.000 1.175 118 L HN 0.620 nan 8.230 nan 0.000 0.431 119 H N 5.598 124.520 119.070 -0.245 0.000 2.587 119 H HA 0.450 4.992 4.556 -0.024 0.000 0.325 119 H C -1.028 174.174 175.328 -0.210 0.000 1.012 119 H CA -0.848 55.099 56.048 -0.169 0.000 1.213 119 H CB 1.322 30.977 29.762 -0.177 0.000 1.431 119 H HN 0.494 nan 8.280 nan 0.000 0.492 120 L N 4.712 125.969 121.223 0.057 0.000 2.262 120 L HA 0.270 4.596 4.340 -0.023 0.000 0.288 120 L C -0.462 176.365 176.870 -0.071 0.000 1.035 120 L CA -0.662 54.188 54.840 0.016 0.000 0.820 120 L CB 1.066 43.190 42.059 0.110 0.000 1.204 120 L HN 0.359 nan 8.230 nan 0.000 0.424 121 V N 2.785 122.612 119.914 -0.145 0.000 2.407 121 V HA 0.391 4.498 4.120 -0.023 0.000 0.278 121 V C -0.508 175.474 176.094 -0.187 0.000 1.037 121 V CA -0.656 61.621 62.300 -0.038 0.000 0.900 121 V CB 1.004 32.910 31.823 0.138 0.000 0.983 121 V HN 0.633 nan 8.190 nan 0.000 0.459 122 H N 3.260 122.412 119.070 0.137 0.000 2.690 122 H HA 0.620 5.164 4.556 -0.020 0.000 0.368 122 H C -0.783 174.757 175.328 0.354 0.000 1.150 122 H CA -0.703 55.441 56.048 0.160 0.000 1.174 122 H CB 1.559 31.364 29.762 0.072 0.000 1.684 122 H HN 0.792 nan 8.280 nan 0.000 0.538 123 W N 1.356 122.880 121.300 0.373 0.000 2.666 123 W HA 0.425 5.070 4.660 -0.024 0.000 0.334 123 W C -0.631 175.927 176.519 0.065 0.000 1.051 123 W CA -0.922 56.593 57.345 0.284 0.000 1.224 123 W CB 0.916 30.548 29.460 0.286 0.000 1.405 123 W HN 0.465 nan 8.180 nan 0.000 0.513 124 N N 3.370 122.082 118.700 0.020 0.000 2.429 124 N HA -0.033 4.693 4.740 -0.023 0.000 0.271 124 N C 0.609 176.032 175.510 -0.145 0.000 1.272 124 N CA 0.664 53.358 53.050 -0.593 0.000 0.921 124 N CB 0.817 38.980 38.487 -0.540 0.000 1.128 124 N HN 0.547 nan 8.380 nan 0.000 0.481 128 Y N 1.670 122.016 120.300 0.077 0.000 2.468 128 Y HA 0.314 4.851 4.550 -0.023 0.000 0.268 128 Y C 1.760 177.697 175.900 0.060 0.000 1.177 128 Y CA 0.142 58.276 58.100 0.057 0.000 1.265 128 Y CB 1.314 39.786 38.460 0.021 0.000 1.103 128 Y HN 0.442 nan 8.280 nan 0.000 0.522 129 G N 0.983 109.938 108.800 0.258 0.000 2.708 129 G HA2 -0.363 3.584 3.960 -0.023 0.000 0.229 129 G HA3 -0.363 3.584 3.960 -0.023 0.000 0.229 129 G C -0.069 174.818 174.900 -0.021 0.000 1.236 129 G CA 0.831 46.031 45.100 0.166 0.000 0.749 129 G HN 0.490 nan 8.290 nan 0.000 0.515 130 D N -1.916 118.285 120.400 -0.332 0.000 2.665 130 D HA 0.502 5.129 4.640 -0.023 0.000 0.287 130 D C 0.647 176.391 176.300 -0.927 0.000 1.266 130 D CA -0.178 53.230 54.000 -0.987 0.000 0.830 130 D CB -0.147 40.361 40.800 -0.488 0.000 1.356 130 D HN 0.318 nan 8.370 nan 0.000 0.437 131 F N 0.896 120.107 119.950 -1.231 0.000 2.065 131 F HA 0.007 4.523 4.527 -0.018 0.000 0.298 131 F C 2.237 177.856 175.800 -0.301 0.000 1.112 131 F CA 2.813 60.404 58.000 -0.682 0.000 1.212 131 F CB -0.391 38.314 39.000 -0.491 0.000 0.975 131 F HN 0.511 nan 8.300 nan 0.000 0.476 132 G N 0.153 108.841 108.800 -0.187 0.000 2.442 132 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.219 132 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.219 132 G C 1.770 176.529 174.900 -0.235 0.000 1.141 132 G CA 0.718 45.715 45.100 -0.172 0.000 0.763 132 G HN 0.200 nan 8.290 nan 0.000 0.554 133 K N 0.643 120.915 120.400 -0.213 0.000 2.103 133 K HA 0.140 4.447 4.320 -0.023 0.000 0.204 133 K C 2.949 179.388 176.600 -0.269 0.000 1.052 133 K CA 0.945 57.121 56.287 -0.186 0.000 0.945 133 K CB -0.498 31.946 32.500 -0.093 0.000 0.722 133 K HN 0.240 nan 8.250 nan 0.000 0.443 134 A N 1.438 124.115 122.820 -0.238 0.000 1.908 134 A HA -0.145 4.162 4.320 -0.023 0.000 0.218 134 A C 2.061 179.446 177.584 -0.333 0.000 1.181 134 A CA 2.016 53.934 52.037 -0.200 0.000 0.627 134 A CB -0.800 18.218 19.000 0.031 0.000 0.818 134 A HN 0.184 nan 8.150 nan 0.000 0.445 135 V N -2.688 116.959 119.914 -0.444 0.000 3.623 135 V HA 0.017 4.124 4.120 -0.023 0.000 0.274 135 V C 1.067 177.005 176.094 -0.259 0.000 1.244 135 V CA 1.435 63.507 62.300 -0.380 0.000 1.182 135 V CB -1.004 30.519 31.823 -0.501 0.000 0.925 135 V HN 0.607 nan 8.190 nan 0.000 0.462 136 Q N 0.010 119.646 119.800 -0.274 0.000 2.219 136 Q HA 0.297 4.623 4.340 -0.023 0.000 0.209 136 Q C -0.177 175.674 176.000 -0.248 0.000 0.854 136 Q CA -0.045 55.627 55.803 -0.218 0.000 0.960 136 Q CB 0.607 29.227 28.738 -0.196 0.000 1.116 136 Q HN 0.669 nan 8.270 nan 0.000 0.500 137 Q N 0.278 119.889 119.800 -0.313 0.000 2.365 137 Q HA 0.242 4.568 4.340 -0.023 0.000 0.269 137 Q C -2.090 173.826 176.000 -0.140 0.000 1.061 137 Q CA -2.190 53.417 55.803 -0.328 0.000 0.816 137 Q CB 1.534 29.805 28.738 -0.779 0.000 1.325 137 Q HN -0.100 nan 8.270 nan 0.000 0.446 138 P HA -0.120 nan 4.420 nan 0.000 0.223 138 P C 0.097 177.428 177.300 0.051 0.000 1.151 138 P CA 1.234 64.336 63.100 0.004 0.000 0.787 138 P CB 0.367 32.080 31.700 0.022 0.000 0.788 139 D N -1.566 118.898 120.400 0.106 0.000 2.696 139 D HA 0.152 4.778 4.640 -0.023 0.000 0.269 139 D C 1.518 178.017 176.300 0.332 0.000 1.319 139 D CA -0.539 53.586 54.000 0.207 0.000 0.826 139 D CB -0.902 40.034 40.800 0.227 0.000 1.086 139 D HN -0.004 nan 8.370 nan 0.000 0.481 140 G N 0.201 109.121 108.800 0.201 0.000 2.421 140 G HA2 0.124 4.070 3.960 -0.023 0.000 0.217 140 G HA3 0.124 4.070 3.960 -0.023 0.000 0.217 140 G C 0.620 175.707 174.900 0.313 0.000 1.143 140 G CA 0.302 45.532 45.100 0.217 0.000 0.784 140 G HN 0.296 nan 8.290 nan 0.000 0.541 141 L N -0.240 121.143 121.223 0.266 0.000 2.354 141 L HA 0.750 5.076 4.340 -0.023 0.000 0.264 141 L C -0.610 176.319 176.870 0.099 0.000 1.008 141 L CA -1.145 53.856 54.840 0.267 0.000 0.819 141 L CB 2.460 44.578 42.059 0.099 0.000 1.339 141 L HN 0.031 nan 8.230 nan 0.000 0.420 142 A N 1.944 124.758 122.820 -0.010 0.000 2.343 142 A HA 0.788 5.095 4.320 -0.023 0.000 0.308 142 A C -1.101 176.345 177.584 -0.230 0.000 1.092 142 A CA -0.476 51.336 52.037 -0.375 0.000 0.751 142 A CB 1.695 20.192 19.000 -0.839 0.000 1.203 142 A HN 0.350 nan 8.150 nan 0.000 0.452 143 V N 3.532 123.149 119.914 -0.494 0.000 2.409 143 V HA 0.359 4.465 4.120 -0.023 0.000 0.291 143 V C -0.130 175.781 176.094 -0.305 0.000 1.020 143 V CA -0.498 61.521 62.300 -0.469 0.000 0.848 143 V CB 1.596 32.762 31.823 -1.095 0.000 0.990 143 V HN 0.831 nan 8.190 nan 0.000 0.430 144 L N 4.584 125.781 121.223 -0.044 0.000 2.283 144 L HA 0.618 4.945 4.340 -0.023 0.000 0.287 144 L C 0.710 177.649 176.870 0.115 0.000 1.073 144 L CA 0.017 54.861 54.840 0.006 0.000 0.822 144 L CB 0.769 42.860 42.059 0.054 0.000 1.186 144 L HN 0.838 nan 8.230 nan 0.000 0.436 145 G N 6.280 115.179 108.800 0.165 0.000 2.335 145 G HA2 0.608 4.554 3.960 -0.023 0.000 0.316 145 G HA3 0.608 4.554 3.960 -0.023 0.000 0.316 145 G C -0.742 174.120 174.900 -0.064 0.000 1.129 145 G CA -0.430 44.801 45.100 0.218 0.000 0.899 145 G HN 0.571 nan 8.290 nan 0.000 0.448 146 I N 1.821 122.338 120.570 -0.088 0.000 2.466 146 I HA 0.308 4.464 4.170 -0.023 0.000 0.289 146 I C -0.750 175.272 176.117 -0.158 0.000 1.026 146 I CA -0.695 60.521 61.300 -0.140 0.000 1.078 146 I CB 2.019 40.006 38.000 -0.020 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.869 125.784 119.950 -0.058 0.000 2.418 147 F HA 0.358 4.871 4.527 -0.023 0.000 0.341 147 F C 0.004 175.740 175.800 -0.106 0.000 1.120 147 F CA -0.260 57.611 58.000 -0.214 0.000 1.232 147 F CB 0.553 39.035 39.000 -0.863 0.000 1.175 147 F HN 0.166 nan 8.300 nan 0.000 0.569 148 L N 3.187 124.545 121.223 0.225 0.000 2.341 148 L HA 0.460 4.786 4.340 -0.023 0.000 0.278 148 L C -0.382 176.632 176.870 0.240 0.000 1.005 148 L CA -0.674 54.281 54.840 0.191 0.000 0.818 148 L CB 1.760 43.922 42.059 0.171 0.000 1.259 148 L HN 0.611 nan 8.230 nan 0.000 0.418 149 K N 1.764 122.284 120.400 0.199 0.000 2.340 149 K HA 0.811 5.117 4.320 -0.023 0.000 0.244 149 K C -1.239 175.407 176.600 0.077 0.000 0.973 149 K CA -0.944 55.456 56.287 0.187 0.000 0.828 149 K CB 1.957 34.600 32.500 0.238 0.000 1.226 149 K HN 0.152 nan 8.250 nan 0.000 0.437 150 V N 1.870 121.811 119.914 0.044 0.000 2.432 150 V HA 0.475 4.581 4.120 -0.023 0.000 0.271 150 V C 0.510 176.610 176.094 0.010 0.000 1.046 150 V CA 0.654 62.957 62.300 0.005 0.000 0.945 150 V CB 0.129 31.947 31.823 -0.009 0.000 0.992 150 V HN 1.088 nan 8.190 nan 0.000 0.471 151 G N 3.700 112.502 108.800 0.003 0.000 3.218 151 G HA2 0.266 4.213 3.960 -0.023 0.000 0.143 151 G HA3 0.266 4.213 3.960 -0.023 0.000 0.143 151 G C -0.054 174.846 174.900 0.000 0.000 1.220 151 G CA 0.260 45.363 45.100 0.006 0.000 1.382 151 G HN 0.781 nan 8.290 nan 0.000 0.682 152 S N 0.708 116.412 115.700 0.007 0.000 2.576 152 S HA 0.613 5.070 4.470 -0.023 0.000 0.276 152 S C 0.604 175.205 174.600 0.003 0.000 1.339 152 S CA 0.396 58.599 58.200 0.005 0.000 1.039 152 S CB 1.265 64.471 63.200 0.010 0.000 0.902 152 S HN 1.743 nan 8.310 nan 0.000 0.516 153 A N 1.493 124.314 122.820 0.001 0.000 2.483 153 A HA 0.390 4.696 4.320 -0.023 0.000 0.238 153 A C 0.361 177.955 177.584 0.018 0.000 1.070 153 A CA -0.292 51.746 52.037 0.002 0.000 0.770 153 A CB -0.110 18.893 19.000 0.004 0.000 1.008 153 A HN 0.783 nan 8.150 nan 0.000 0.497 154 K N 2.825 123.241 120.400 0.026 0.000 2.268 154 K HA 0.436 4.743 4.320 -0.023 0.000 0.276 154 K C -2.226 174.418 176.600 0.073 0.000 1.080 154 K CA -2.203 54.117 56.287 0.054 0.000 0.910 154 K CB 1.029 33.572 32.500 0.072 0.000 1.163 154 K HN 0.294 nan 8.250 nan 0.000 0.465 155 P HA -0.085 nan 4.420 nan 0.000 0.216 155 P C 0.853 178.219 177.300 0.110 0.000 1.150 155 P CA 1.008 64.151 63.100 0.072 0.000 0.837 155 P CB 0.268 31.998 31.700 0.049 0.000 0.786 156 G N -0.808 108.064 108.800 0.119 0.000 2.776 156 G HA2 -0.144 3.802 3.960 -0.023 0.000 0.209 156 G HA3 -0.144 3.802 3.960 -0.023 0.000 0.209 156 G C 1.204 176.310 174.900 0.343 0.000 1.145 156 G CA 0.128 45.325 45.100 0.162 0.000 0.791 156 G HN 0.241 nan 8.290 nan 0.000 0.530 157 L N -0.610 120.790 121.223 0.296 0.000 2.513 157 L HA 0.354 4.680 4.340 -0.023 0.000 0.222 157 L C 2.377 179.410 176.870 0.271 0.000 1.096 157 L CA 0.808 55.854 54.840 0.344 0.000 0.857 157 L CB 0.218 42.419 42.059 0.237 0.000 1.026 157 L HN 0.146 nan 8.230 nan 0.000 0.469 158 Q N 0.351 120.278 119.800 0.210 0.000 2.124 158 Q HA -0.218 4.109 4.340 -0.023 0.000 0.202 158 Q C 2.058 178.157 176.000 0.165 0.000 0.977 158 Q CA 1.863 57.753 55.803 0.145 0.000 0.850 158 Q CB -0.049 28.751 28.738 0.104 0.000 0.901 158 Q HN 0.456 nan 8.270 nan 0.000 0.429 159 K N -1.140 119.418 120.400 0.263 0.000 2.103 159 K HA -0.108 4.198 4.320 -0.023 0.000 0.207 159 K C 1.929 178.717 176.600 0.314 0.000 1.048 159 K CA 1.345 57.812 56.287 0.300 0.000 0.930 159 K CB -0.084 32.658 32.500 0.403 0.000 0.716 159 K HN 0.053 nan 8.250 nan 0.000 0.444 160 V N 0.537 120.588 119.914 0.228 0.000 2.270 160 V HA -0.228 3.878 4.120 -0.023 0.000 0.245 160 V C 2.183 178.154 176.094 -0.205 0.000 1.043 160 V CA 1.482 63.728 62.300 -0.091 0.000 1.014 160 V CB -0.309 31.497 31.823 -0.028 0.000 0.645 160 V HN 0.078 nan 8.190 nan 0.000 0.447 161 V N 0.453 120.338 119.914 -0.049 0.000 2.278 161 V HA -0.324 3.782 4.120 -0.023 0.000 0.251 161 V C 2.222 178.255 176.094 -0.101 0.000 1.062 161 V CA 2.406 64.668 62.300 -0.064 0.000 1.038 161 V CB -0.742 31.096 31.823 0.025 0.000 0.646 161 V HN 0.587 nan 8.190 nan 0.000 0.447 162 D N -0.849 119.529 120.400 -0.037 0.000 2.264 162 D HA -0.083 4.543 4.640 -0.023 0.000 0.208 162 D C 1.901 178.162 176.300 -0.064 0.000 0.966 162 D CA 0.898 54.880 54.000 -0.029 0.000 0.864 162 D CB 0.110 40.924 40.800 0.023 0.000 0.933 162 D HN 0.372 nan 8.370 nan 0.000 0.499 163 V N 0.556 120.400 119.914 -0.116 0.000 3.235 163 V HA -0.009 4.097 4.120 -0.023 0.000 0.259 163 V C 2.165 178.098 176.094 -0.267 0.000 1.133 163 V CA 0.339 62.542 62.300 -0.160 0.000 1.128 163 V CB -0.048 31.673 31.823 -0.170 0.000 0.757 163 V HN 0.145 nan 8.190 nan 0.000 0.469 164 L N -0.388 120.630 121.223 -0.341 0.000 2.127 164 L HA -0.178 4.148 4.340 -0.023 0.000 0.211 164 L C 2.247 178.974 176.870 -0.237 0.000 1.089 164 L CA 1.614 56.219 54.840 -0.391 0.000 0.757 164 L CB -0.718 41.072 42.059 -0.448 0.000 0.899 164 L HN 0.345 nan 8.230 nan 0.000 0.434 165 D N -0.153 120.149 120.400 -0.164 0.000 2.182 165 D HA -0.149 4.477 4.640 -0.023 0.000 0.201 165 D C 2.305 178.546 176.300 -0.098 0.000 0.986 165 D CA 1.767 55.702 54.000 -0.108 0.000 0.847 165 D CB 0.062 40.816 40.800 -0.077 0.000 0.942 165 D HN 0.392 nan 8.370 nan 0.000 0.467 166 S N 0.172 115.806 115.700 -0.111 0.000 2.527 166 S HA -0.037 4.419 4.470 -0.023 0.000 0.222 166 S C 1.494 176.031 174.600 -0.105 0.000 0.985 166 S CA -0.098 58.047 58.200 -0.092 0.000 0.921 166 S CB -0.400 62.752 63.200 -0.081 0.000 0.772 166 S HN 0.423 nan 8.310 nan 0.000 0.529 167 I N -2.284 118.202 120.570 -0.141 0.000 3.176 167 I HA 0.507 4.663 4.170 -0.023 0.000 0.339 167 I C 1.031 177.081 176.117 -0.112 0.000 1.505 167 I CA -0.759 60.461 61.300 -0.135 0.000 0.969 167 I CB 0.471 38.361 38.000 -0.183 0.000 1.636 167 I HN -0.062 nan 8.210 nan 0.000 0.523 168 K N 1.663 122.010 120.400 -0.087 0.000 2.103 168 K HA -0.066 4.240 4.320 -0.023 0.000 0.207 168 K C 0.668 177.245 176.600 -0.037 0.000 1.048 168 K CA 1.915 58.163 56.287 -0.065 0.000 0.930 168 K CB 0.081 32.551 32.500 -0.049 0.000 0.716 168 K HN 0.709 nan 8.250 nan 0.000 0.444 169 T N -1.667 112.869 114.554 -0.030 0.000 2.942 169 T HA 0.235 4.572 4.350 -0.023 0.000 0.289 169 T C -0.683 174.012 174.700 -0.009 0.000 1.044 169 T CA -1.106 60.989 62.100 -0.009 0.000 1.023 169 T CB 1.915 70.781 68.868 -0.004 0.000 1.123 169 T HN 0.056 nan 8.240 nan 0.000 0.512 170 K N 0.261 120.665 120.400 0.008 0.000 2.491 170 K HA 0.295 4.602 4.320 -0.023 0.000 0.279 170 K C 1.340 177.928 176.600 -0.019 0.000 1.026 170 K CA 1.313 57.599 56.287 -0.002 0.000 1.070 170 K CB -0.696 31.812 32.500 0.013 0.000 0.887 170 K HN 1.119 nan 8.250 nan 0.000 0.481 171 G N 3.462 112.241 108.800 -0.034 0.000 2.232 171 G HA2 -0.203 3.744 3.960 -0.023 0.000 0.226 171 G HA3 -0.203 3.744 3.960 -0.023 0.000 0.226 171 G C -0.362 174.514 174.900 -0.041 0.000 0.996 171 G CA -0.294 44.784 45.100 -0.036 0.000 0.626 171 G HN 0.572 nan 8.290 nan 0.000 0.509 172 K N 1.642 122.016 120.400 -0.044 0.000 2.298 172 K HA 0.527 4.833 4.320 -0.023 0.000 0.280 172 K C 0.356 176.915 176.600 -0.069 0.000 1.032 172 K CA 0.663 56.918 56.287 -0.053 0.000 0.958 172 K CB 1.523 33.989 32.500 -0.057 0.000 0.978 172 K HN 0.698 nan 8.250 nan 0.000 0.472 173 S N 0.185 115.845 115.700 -0.068 0.000 2.632 173 S HA 0.841 5.297 4.470 -0.023 0.000 0.289 173 S C -1.095 173.460 174.600 -0.076 0.000 1.115 173 S CA -0.971 57.180 58.200 -0.081 0.000 0.889 173 S CB 2.225 65.384 63.200 -0.068 0.000 1.116 173 S HN 0.640 nan 8.310 nan 0.000 0.486 174 A N 0.938 123.708 122.820 -0.084 0.000 2.515 174 A HA 0.683 4.990 4.320 -0.023 0.000 0.298 174 A C -1.298 176.284 177.584 -0.003 0.000 1.059 174 A CA -0.836 51.172 52.037 -0.049 0.000 0.698 174 A CB 0.896 19.859 19.000 -0.063 0.000 1.289 174 A HN 0.802 nan 8.150 nan 0.000 0.404 175 D N 0.608 121.020 120.400 0.021 0.000 2.487 175 D HA 0.237 4.863 4.640 -0.023 0.000 0.243 175 D C -1.132 175.253 176.300 0.141 0.000 1.154 175 D CA 1.493 55.520 54.000 0.045 0.000 0.876 175 D CB 0.302 41.113 40.800 0.018 0.000 1.161 175 D HN 0.334 nan 8.370 nan 0.000 0.478 176 F N 2.102 121.993 119.950 -0.099 0.000 2.794 176 F HA 0.086 4.607 4.527 -0.010 0.000 0.353 176 F C -0.149 175.597 175.800 -0.090 0.000 1.371 176 F CA -0.562 57.374 58.000 -0.107 0.000 1.173 176 F CB 0.451 39.348 39.000 -0.173 0.000 1.693 176 F HN 0.062 nan 8.300 nan 0.000 0.606 177 T N -1.392 113.047 114.554 -0.191 0.000 2.918 177 T HA 0.357 4.693 4.350 -0.023 0.000 0.283 177 T C 0.381 174.959 174.700 -0.203 0.000 1.001 177 T CA -0.368 61.636 62.100 -0.160 0.000 1.041 177 T CB 1.259 70.077 68.868 -0.083 0.000 1.028 177 T HN 0.471 nan 8.240 nan 0.000 0.511 178 N N -1.328 117.302 118.700 -0.115 0.000 2.747 178 N HA -0.183 4.543 4.740 -0.023 0.000 0.249 178 N C -0.992 174.468 175.510 -0.083 0.000 1.107 178 N CA 0.407 53.410 53.050 -0.079 0.000 0.707 178 N CB -1.807 36.637 38.487 -0.073 0.000 1.054 178 N HN 0.645 nan 8.380 nan 0.000 0.555 179 F N 1.531 121.336 119.950 -0.241 0.000 2.410 179 F HA 0.335 4.853 4.527 -0.014 0.000 0.348 179 F C 0.304 176.165 175.800 0.103 0.000 1.106 179 F CA -0.947 56.971 58.000 -0.137 0.000 1.163 179 F CB 0.765 39.656 39.000 -0.182 0.000 1.129 179 F HN -0.034 nan 8.300 nan 0.000 0.516 180 D N 8.477 128.418 120.400 -0.766 0.000 2.412 180 D HA 0.270 4.896 4.640 -0.023 0.000 0.224 180 D C -1.791 174.162 176.300 -0.580 0.000 1.093 180 D CA -2.388 51.346 54.000 -0.443 0.000 0.850 180 D CB 1.662 42.288 40.800 -0.289 0.000 1.046 180 D HN 0.286 nan 8.370 nan 0.000 0.507 181 P HA -0.048 nan 4.420 nan 0.000 0.230 181 P C 1.002 178.358 177.300 0.093 0.000 1.158 181 P CA 0.348 63.468 63.100 0.033 0.000 0.769 181 P CB 0.410 32.062 31.700 -0.080 0.000 0.807 182 R N -0.192 120.363 120.500 0.092 0.000 2.193 182 R HA -0.004 4.322 4.340 -0.023 0.000 0.229 182 R C 2.379 178.693 176.300 0.023 0.000 1.110 182 R CA 1.240 57.394 56.100 0.091 0.000 0.988 182 R CB -0.933 29.401 30.300 0.056 0.000 0.871 182 R HN 0.236 nan 8.270 nan 0.000 0.458 183 G N 0.158 108.939 108.800 -0.032 0.000 2.848 183 G HA2 -0.057 3.890 3.960 -0.023 0.000 0.208 183 G HA3 -0.057 3.890 3.960 -0.023 0.000 0.208 183 G C 1.100 176.042 174.900 0.069 0.000 1.152 183 G CA 0.037 45.136 45.100 -0.002 0.000 0.789 183 G HN 0.169 nan 8.290 nan 0.000 0.531 184 L N 0.024 121.297 121.223 0.082 0.000 2.693 184 L HA 0.399 4.726 4.340 -0.023 0.000 0.235 184 L C 0.302 177.214 176.870 0.070 0.000 1.127 184 L CA -0.141 54.763 54.840 0.105 0.000 0.914 184 L CB 0.173 42.280 42.059 0.080 0.000 1.193 184 L HN 0.044 nan 8.230 nan 0.000 0.502 185 L N 1.837 123.090 121.223 0.051 0.000 2.312 185 L HA 0.407 4.733 4.340 -0.023 0.000 0.281 185 L C -1.911 174.969 176.870 0.016 0.000 1.070 185 L CA -1.824 53.031 54.840 0.025 0.000 0.805 185 L CB 0.781 42.841 42.059 0.001 0.000 1.174 185 L HN -0.151 nan 8.230 nan 0.000 0.434 186 P HA 0.159 nan 4.420 nan 0.000 0.279 186 P C 0.010 177.301 177.300 -0.014 0.000 1.282 186 P CA -0.455 62.647 63.100 0.003 0.000 0.788 186 P CB 1.009 32.711 31.700 0.002 0.000 1.139 187 E N -0.547 119.642 120.200 -0.018 0.000 2.031 187 E HA -0.083 4.254 4.350 -0.023 0.000 0.193 187 E C 0.878 177.453 176.600 -0.042 0.000 0.994 187 E CA 1.102 57.485 56.400 -0.028 0.000 0.800 187 E CB -0.296 29.388 29.700 -0.027 0.000 0.752 187 E HN 0.335 nan 8.360 nan 0.000 0.447 188 S N -0.160 115.507 115.700 -0.054 0.000 2.562 188 S HA 0.220 4.676 4.470 -0.023 0.000 0.275 188 S C 0.421 174.983 174.600 -0.063 0.000 1.281 188 S CA -0.537 57.620 58.200 -0.073 0.000 1.045 188 S CB 0.638 63.767 63.200 -0.117 0.000 0.962 188 S HN 0.157 nan 8.310 nan 0.000 0.503 189 L N 2.897 124.094 121.223 -0.044 0.000 2.741 189 L HA 0.294 4.620 4.340 -0.023 0.000 0.237 189 L C -0.146 176.772 176.870 0.081 0.000 1.178 189 L CA -0.302 54.541 54.840 0.005 0.000 0.973 189 L CB -0.081 41.980 42.059 0.004 0.000 1.255 189 L HN 0.533 nan 8.230 nan 0.000 0.498 190 D N 1.348 121.715 120.400 -0.056 0.000 2.488 190 D HA 0.166 4.792 4.640 -0.023 0.000 0.238 190 D C -0.445 175.804 176.300 -0.085 0.000 1.138 190 D CA 0.791 54.708 54.000 -0.139 0.000 0.873 190 D CB 0.591 41.082 40.800 -0.515 0.000 1.183 190 D HN 0.137 nan 8.370 nan 0.000 0.458 191 Y N -1.182 119.084 120.300 -0.057 0.000 2.625 191 Y HA 0.592 5.129 4.550 -0.022 0.000 0.338 191 Y C -1.339 174.498 175.900 -0.105 0.000 1.123 191 Y CA -1.503 56.535 58.100 -0.103 0.000 1.046 191 Y CB 0.970 39.422 38.460 -0.014 0.000 1.299 191 Y HN 0.221 nan 8.280 nan 0.000 0.464 192 W N 1.008 122.556 121.300 0.414 0.000 2.512 192 W HA 0.620 5.265 4.660 -0.024 0.000 0.335 192 W C -0.628 176.145 176.519 0.423 0.000 1.088 192 W CA -0.719 56.807 57.345 0.302 0.000 1.236 192 W CB 2.235 31.845 29.460 0.249 0.000 1.307 192 W HN 0.701 nan 8.180 nan 0.000 0.567 193 T N 2.728 117.627 114.554 0.576 0.000 2.912 193 T HA 0.636 4.973 4.350 -0.023 0.000 0.299 193 T C -1.629 173.328 174.700 0.429 0.000 1.052 193 T CA -0.265 62.102 62.100 0.447 0.000 0.996 193 T CB 1.153 70.237 68.868 0.361 0.000 1.070 193 T HN 0.327 nan 8.240 nan 0.000 0.465 194 Y N 2.366 122.810 120.300 0.240 0.000 2.624 194 Y HA 0.782 5.318 4.550 -0.023 0.000 0.334 194 Y C -3.212 172.826 175.900 0.231 0.000 1.155 194 Y CA -2.587 55.632 58.100 0.198 0.000 1.046 194 Y CB 0.940 39.502 38.460 0.170 0.000 1.316 194 Y HN 0.377 nan 8.280 nan 0.000 0.457 195 P HA 0.497 nan 4.420 nan 0.000 0.281 195 P C -0.434 176.958 177.300 0.153 0.000 1.252 195 P CA 0.408 63.552 63.100 0.074 0.000 0.778 195 P CB 1.852 33.626 31.700 0.122 0.000 0.895 196 G N 1.480 110.364 108.800 0.139 0.000 2.896 196 G HA2 0.626 4.573 3.960 -0.023 0.000 0.247 196 G HA3 0.626 4.573 3.960 -0.023 0.000 0.247 196 G C -1.095 173.984 174.900 0.299 0.000 1.187 196 G CA -0.359 44.941 45.100 0.333 0.000 0.837 196 G HN 0.659 nan 8.290 nan 0.000 0.559 197 S N -1.336 114.627 115.700 0.439 0.000 2.661 197 S HA 0.729 5.186 4.470 -0.023 0.000 0.285 197 S C -0.481 174.348 174.600 0.382 0.000 1.138 197 S CA -0.756 57.619 58.200 0.291 0.000 0.855 197 S CB 1.186 64.509 63.200 0.206 0.000 1.136 197 S HN 0.665 nan 8.310 nan 0.000 0.484 198 L N 1.612 122.957 121.223 0.204 0.000 2.483 198 L HA 0.254 4.580 4.340 -0.023 0.000 0.276 198 L C 1.730 178.730 176.870 0.217 0.000 1.213 198 L CA 0.048 55.015 54.840 0.211 0.000 0.843 198 L CB 0.454 42.561 42.059 0.080 0.000 1.107 198 L HN 1.081 nan 8.230 nan 0.000 0.487 199 T N -3.557 111.173 114.554 0.294 0.000 3.086 199 T HA 0.073 4.410 4.350 -0.023 0.000 0.250 199 T C 0.550 175.348 174.700 0.164 0.000 1.074 199 T CA 0.062 62.319 62.100 0.261 0.000 0.988 199 T CB -0.277 68.771 68.868 0.299 0.000 0.988 199 T HN 0.714 nan 8.240 nan 0.000 0.530 200 T N -0.250 114.244 114.554 -0.100 0.000 2.885 200 T HA 0.633 4.969 4.350 -0.023 0.000 0.285 200 T C -3.332 170.722 174.700 -1.077 0.000 1.019 200 T CA -2.554 59.120 62.100 -0.709 0.000 1.010 200 T CB 1.666 70.250 68.868 -0.473 0.000 1.022 200 T HN -0.206 nan 8.240 nan 0.000 0.466 201 P HA 0.129 nan 4.420 nan 0.000 0.265 201 P C -1.780 174.806 177.300 -1.190 0.000 1.187 201 P CA -0.995 60.954 63.100 -1.918 0.000 0.766 201 P CB 0.001 29.905 31.700 -2.993 0.000 0.820 202 P HA 0.134 nan 4.420 nan 0.000 0.255 202 P C 0.038 177.095 177.300 -0.406 0.000 1.357 202 P CA 0.031 62.687 63.100 -0.740 0.000 0.839 202 P CB -0.134 31.444 31.700 -0.204 0.000 1.356 203 L N -2.206 118.776 121.223 -0.401 0.000 3.737 203 L HA -0.208 4.119 4.340 -0.023 0.000 0.418 203 L C 0.167 177.009 176.870 -0.047 0.000 1.216 203 L CA 0.144 54.882 54.840 -0.170 0.000 0.915 203 L CB -2.141 39.847 42.059 -0.117 0.000 1.834 203 L HN 0.123 nan 8.230 nan 0.000 0.943 204 L N 0.632 121.824 121.223 -0.053 0.000 2.416 204 L HA 0.088 4.414 4.340 -0.023 0.000 0.272 204 L C 1.270 178.147 176.870 0.012 0.000 1.161 204 L CA 0.199 55.024 54.840 -0.024 0.000 0.845 204 L CB 0.375 42.400 42.059 -0.056 0.000 1.119 204 L HN 0.171 nan 8.230 nan 0.000 0.464 205 E N 2.499 122.712 120.200 0.021 0.000 2.110 205 E HA 0.100 4.437 4.350 -0.023 0.000 0.300 205 E C -0.090 176.524 176.600 0.024 0.000 1.278 205 E CA -0.232 56.198 56.400 0.049 0.000 1.365 205 E CB 0.113 29.848 29.700 0.058 0.000 1.283 205 E HN 0.660 nan 8.360 nan 0.000 0.490 206 C N 0.482 119.786 119.300 0.006 0.000 3.491 206 C HA 0.196 4.642 4.460 -0.023 0.000 0.298 206 C C 0.673 175.653 174.990 -0.017 0.000 1.424 206 C CA -0.453 58.554 59.018 -0.019 0.000 1.772 206 C CB -0.047 27.653 27.740 -0.067 0.000 2.447 206 C HN 0.236 nan 8.230 nan 0.000 0.670 207 V N 2.037 121.924 119.914 -0.045 0.000 2.394 207 V HA 0.328 4.434 4.120 -0.023 0.000 0.282 207 V C 0.188 176.153 176.094 -0.214 0.000 1.031 207 V CA 0.345 62.526 62.300 -0.197 0.000 0.881 207 V CB 1.462 33.035 31.823 -0.417 0.000 0.982 207 V HN 0.332 nan 8.190 nan 0.000 0.451 208 T N 4.959 119.357 114.554 -0.260 0.000 2.723 208 T HA 0.251 4.587 4.350 -0.023 0.000 0.297 208 T C -0.414 174.047 174.700 -0.398 0.000 0.925 208 T CA -0.025 61.920 62.100 -0.258 0.000 1.030 208 T CB -0.019 68.710 68.868 -0.231 0.000 0.905 208 T HN 0.569 nan 8.240 nan 0.000 0.502 209 W N 3.596 124.679 121.300 -0.361 0.000 2.287 209 W HA 0.530 5.174 4.660 -0.027 0.000 0.313 209 W C 0.040 176.421 176.519 -0.229 0.000 1.267 209 W CA -0.724 56.408 57.345 -0.354 0.000 1.201 209 W CB 0.470 29.565 29.460 -0.609 0.000 1.196 209 W HN 0.468 nan 8.180 nan 0.000 0.536 210 I N 4.653 125.254 120.570 0.052 0.000 2.493 210 I HA 0.195 4.352 4.170 -0.023 0.000 0.279 210 I C -0.867 175.308 176.117 0.096 0.000 1.045 210 I CA -0.820 60.467 61.300 -0.021 0.000 1.106 210 I CB 0.925 38.715 38.000 -0.350 0.000 1.216 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.888 126.937 119.914 0.226 0.000 2.347 211 V HA 0.372 4.479 4.120 -0.023 0.000 0.280 211 V C 0.364 176.603 176.094 0.240 0.000 1.021 211 V CA -0.615 61.782 62.300 0.162 0.000 0.847 211 V CB 1.498 33.393 31.823 0.120 0.000 0.990 211 V HN 0.496 nan 8.190 nan 0.000 0.444 212 L N 4.301 125.574 121.223 0.083 0.000 2.416 212 L HA 0.245 4.572 4.340 -0.023 0.000 0.272 212 L C 1.678 178.614 176.870 0.111 0.000 1.161 212 L CA 0.015 54.892 54.840 0.063 0.000 0.845 212 L CB 0.503 42.565 42.059 0.005 0.000 1.119 212 L HN 0.709 nan 8.230 nan 0.000 0.464 213 K N 2.411 122.744 120.400 -0.111 0.000 2.103 213 K HA -0.081 4.226 4.320 -0.023 0.000 0.204 213 K C 0.706 177.341 176.600 0.058 0.000 1.052 213 K CA 0.861 57.056 56.287 -0.152 0.000 0.945 213 K CB 0.236 32.306 32.500 -0.717 0.000 0.722 213 K HN 0.619 nan 8.250 nan 0.000 0.443 214 E N 2.552 122.736 120.200 -0.027 0.000 2.180 214 E HA 0.130 4.466 4.350 -0.023 0.000 0.283 214 E C -2.354 174.279 176.600 0.055 0.000 1.061 214 E CA -2.596 53.807 56.400 0.005 0.000 0.861 214 E CB 0.923 30.597 29.700 -0.044 0.000 1.056 214 E HN 0.151 nan 8.360 nan 0.000 0.407 215 P HA 0.130 nan 4.420 nan 0.000 0.276 215 P C -0.170 177.170 177.300 0.067 0.000 1.252 215 P CA -0.264 62.872 63.100 0.059 0.000 0.802 215 P CB 0.736 32.457 31.700 0.036 0.000 1.035 216 I N -2.121 118.494 120.570 0.075 0.000 2.577 216 I HA 0.456 4.612 4.170 -0.023 0.000 0.300 216 I C -0.159 176.006 176.117 0.080 0.000 0.990 216 I CA -0.595 60.750 61.300 0.074 0.000 1.283 216 I CB 1.228 39.277 38.000 0.082 0.000 1.411 216 I HN 0.064 nan 8.210 nan 0.000 0.515 217 S N 4.357 120.095 115.700 0.062 0.000 2.525 217 S HA 0.600 5.057 4.470 -0.023 0.000 0.278 217 S C -0.099 174.518 174.600 0.027 0.000 1.234 217 S CA -0.705 57.525 58.200 0.049 0.000 1.058 217 S CB 1.528 64.752 63.200 0.039 0.000 0.983 217 S HN 0.633 nan 8.310 nan 0.000 0.495 218 V N 0.716 120.629 119.914 -0.001 0.000 2.960 218 V HA 0.879 4.985 4.120 -0.023 0.000 0.315 218 V C 0.120 176.180 176.094 -0.057 0.000 1.087 218 V CA -1.135 61.137 62.300 -0.047 0.000 0.982 218 V CB 1.611 33.356 31.823 -0.130 0.000 1.039 218 V HN 0.841 nan 8.190 nan 0.000 0.437 219 S N 1.343 117.003 115.700 -0.066 0.000 2.617 219 S HA 0.285 4.741 4.470 -0.023 0.000 0.269 219 S C 1.374 175.925 174.600 -0.083 0.000 1.292 219 S CA 0.156 58.322 58.200 -0.056 0.000 1.010 219 S CB 1.168 64.345 63.200 -0.039 0.000 0.944 219 S HN 1.820 nan 8.310 nan 0.000 0.536 220 S N 1.234 116.899 115.700 -0.058 0.000 2.370 220 S HA -0.196 4.260 4.470 -0.023 0.000 0.226 220 S C 1.635 176.194 174.600 -0.069 0.000 1.033 220 S CA 1.143 59.308 58.200 -0.058 0.000 1.011 220 S CB -0.849 62.331 63.200 -0.032 0.000 0.852 220 S HN 0.884 nan 8.310 nan 0.000 0.457 221 E N 1.853 122.019 120.200 -0.057 0.000 2.150 221 E HA -0.176 4.160 4.350 -0.023 0.000 0.193 221 E C 2.066 178.620 176.600 -0.077 0.000 0.985 221 E CA 0.975 57.344 56.400 -0.052 0.000 0.814 221 E CB -0.683 28.998 29.700 -0.032 0.000 0.752 221 E HN 0.712 nan 8.360 nan 0.000 0.466 222 Q N 0.763 120.498 119.800 -0.109 0.000 2.050 222 Q HA -0.088 4.238 4.340 -0.023 0.000 0.202 222 Q C 2.494 178.304 176.000 -0.316 0.000 0.980 222 Q CA 1.878 57.581 55.803 -0.166 0.000 0.840 222 Q CB -0.047 28.585 28.738 -0.178 0.000 0.898 222 Q HN 0.192 nan 8.270 nan 0.000 0.424 223 V N 0.965 120.646 119.914 -0.388 0.000 2.515 223 V HA -0.222 3.884 4.120 -0.023 0.000 0.250 223 V C 2.194 178.146 176.094 -0.236 0.000 1.058 223 V CA 1.233 63.224 62.300 -0.514 0.000 1.064 223 V CB -0.585 31.029 31.823 -0.348 0.000 0.675 223 V HN 0.322 nan 8.190 nan 0.000 0.461 224 L N -0.243 120.907 121.223 -0.121 0.000 2.079 224 L HA -0.224 4.102 4.340 -0.023 0.000 0.210 224 L C 2.647 179.506 176.870 -0.018 0.000 1.081 224 L CA 1.796 56.612 54.840 -0.040 0.000 0.752 224 L CB -0.545 41.498 42.059 -0.027 0.000 0.896 224 L HN 0.308 nan 8.230 nan 0.000 0.433 225 K N -0.978 119.404 120.400 -0.029 0.000 2.148 225 K HA -0.126 4.180 4.320 -0.023 0.000 0.204 225 K C 2.058 178.664 176.600 0.010 0.000 1.050 225 K CA 1.016 57.298 56.287 -0.009 0.000 0.942 225 K CB -0.176 32.312 32.500 -0.020 0.000 0.724 225 K HN 0.049 nan 8.250 nan 0.000 0.446 226 F N 1.742 121.472 119.950 -0.367 0.000 2.091 226 F HA -0.181 4.341 4.527 -0.008 0.000 0.299 226 F C 2.088 177.735 175.800 -0.254 0.000 1.103 226 F CA 1.394 59.023 58.000 -0.619 0.000 1.228 226 F CB -0.498 37.718 39.000 -1.306 0.000 0.984 226 F HN -0.058 nan 8.300 nan 0.000 0.477 227 R N -0.020 120.550 120.500 0.117 0.000 2.328 227 R HA -0.081 4.245 4.340 -0.023 0.000 0.207 227 R C 1.679 178.063 176.300 0.141 0.000 1.056 227 R CA 0.591 56.847 56.100 0.259 0.000 1.016 227 R CB -0.219 30.204 30.300 0.206 0.000 0.872 227 R HN 0.298 nan 8.270 nan 0.000 0.471 228 K N -0.140 120.301 120.400 0.069 0.000 2.379 228 K HA 0.061 4.367 4.320 -0.023 0.000 0.194 228 K C 0.195 176.800 176.600 0.009 0.000 1.031 228 K CA -0.105 56.198 56.287 0.027 0.000 1.037 228 K CB 0.274 32.773 32.500 -0.001 0.000 0.824 228 K HN -0.055 nan 8.250 nan 0.000 0.516 229 L N 1.680 122.919 121.223 0.025 0.000 2.479 229 L HA -0.010 4.317 4.340 -0.023 0.000 0.270 229 L C 0.089 176.941 176.870 -0.031 0.000 1.236 229 L CA 0.800 55.646 54.840 0.011 0.000 0.823 229 L CB 0.005 42.124 42.059 0.101 0.000 1.098 229 L HN 0.129 nan 8.230 nan 0.000 0.500 230 N N 1.212 119.887 118.700 -0.043 0.000 2.321 230 N HA 0.268 4.994 4.740 -0.023 0.000 0.299 230 N C 0.423 175.919 175.510 -0.022 0.000 1.048 230 N CA -0.536 52.486 53.050 -0.047 0.000 0.836 230 N CB 1.349 39.841 38.487 0.008 0.000 1.269 230 N HN 0.412 nan 8.380 nan 0.000 0.486 231 F N 0.475 120.459 119.950 0.057 0.000 2.206 231 F HA -0.085 4.405 4.527 -0.062 0.000 0.298 231 F C 1.679 177.483 175.800 0.006 0.000 1.090 231 F CA 0.159 58.179 58.000 0.033 0.000 1.323 231 F CB 0.089 39.115 39.000 0.043 0.000 1.028 231 F HN 0.518 nan 8.300 nan 0.000 0.492 232 N N 1.326 120.150 118.700 0.207 0.000 2.399 232 N HA 0.120 4.846 4.740 -0.023 0.000 0.250 232 N C 0.189 175.735 175.510 0.061 0.000 1.272 232 N CA 0.202 53.317 53.050 0.109 0.000 0.928 232 N CB 0.648 39.188 38.487 0.088 0.000 1.158 232 N HN 0.046 nan 8.380 nan 0.000 0.463 233 G N -0.649 108.172 108.800 0.035 0.000 2.537 233 G HA2 0.094 4.040 3.960 -0.023 0.000 0.273 233 G HA3 0.094 4.040 3.960 -0.023 0.000 0.273 233 G C -0.287 174.620 174.900 0.012 0.000 1.189 233 G CA -0.564 44.545 45.100 0.016 0.000 0.881 233 G HN 0.738 nan 8.290 nan 0.000 0.535 234 E N -0.449 119.753 120.200 0.003 0.000 2.481 234 E HA 0.251 4.587 4.350 -0.023 0.000 0.263 234 E C 1.368 177.970 176.600 0.003 0.000 0.992 234 E CA 1.083 57.483 56.400 0.000 0.000 0.938 234 E CB 0.086 29.782 29.700 -0.007 0.000 0.933 234 E HN 1.066 nan 8.360 nan 0.000 0.453 235 G N 3.406 112.209 108.800 0.004 0.000 2.148 235 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.254 235 G HA3 -0.292 3.654 3.960 -0.023 0.000 0.254 235 G C -0.100 174.805 174.900 0.009 0.000 0.981 235 G CA 0.615 45.718 45.100 0.005 0.000 0.670 235 G HN 0.586 nan 8.290 nan 0.000 0.528 236 E N 0.185 120.394 120.200 0.014 0.000 2.235 236 E HA 0.493 4.830 4.350 -0.023 0.000 0.265 236 E C -2.489 174.127 176.600 0.025 0.000 0.940 236 E CA -2.306 54.105 56.400 0.019 0.000 0.819 236 E CB 1.235 30.949 29.700 0.022 0.000 1.206 236 E HN 0.046 nan 8.360 nan 0.000 0.409 237 P HA -0.091 nan 4.420 nan 0.000 0.261 237 P C -0.809 176.519 177.300 0.047 0.000 1.183 237 P CA 0.437 63.557 63.100 0.034 0.000 0.761 237 P CB 0.324 32.044 31.700 0.034 0.000 0.785 238 E N 2.678 122.905 120.200 0.045 0.000 2.299 238 E HA -0.005 4.332 4.350 -0.023 0.000 0.272 238 E C -0.419 176.226 176.600 0.075 0.000 1.043 238 E CA -0.004 56.428 56.400 0.052 0.000 0.895 238 E CB 0.296 30.019 29.700 0.038 0.000 1.011 238 E HN 0.347 nan 8.360 nan 0.000 0.432 239 E N 5.365 125.627 120.200 0.103 0.000 2.186 239 E HA 0.200 4.537 4.350 -0.023 0.000 0.255 239 E C -0.660 176.007 176.600 0.112 0.000 0.881 239 E CA -0.568 55.928 56.400 0.160 0.000 0.752 239 E CB 0.790 30.644 29.700 0.256 0.000 1.176 239 E HN 0.556 nan 8.360 nan 0.000 0.421 240 L N 4.207 125.468 121.223 0.063 0.000 2.490 240 L HA 0.098 4.424 4.340 -0.023 0.000 0.274 240 L C 0.852 177.545 176.870 -0.294 0.000 1.201 240 L CA 0.405 55.224 54.840 -0.035 0.000 0.869 240 L CB 0.416 42.494 42.059 0.032 0.000 1.123 240 L HN 0.596 nan 8.230 nan 0.000 0.484 241 M N 6.101 125.408 119.600 -0.489 0.000 2.618 241 M HA 0.280 4.746 4.480 -0.023 0.000 0.322 241 M C -0.734 175.333 176.300 -0.387 0.000 1.471 241 M CA -0.233 54.429 55.300 -1.063 0.000 1.450 241 M CB -0.184 32.060 32.600 -0.593 0.000 1.444 241 M HN 0.442 nan 8.290 nan 0.000 0.471 242 V N 0.810 120.519 119.914 -0.341 0.000 3.114 242 V HA 0.562 4.668 4.120 -0.023 0.000 0.308 242 V C -0.370 175.729 176.094 0.009 0.000 1.168 242 V CA -0.956 61.307 62.300 -0.061 0.000 1.015 242 V CB 1.971 33.885 31.823 0.152 0.000 1.050 242 V HN 0.726 nan 8.190 nan 0.000 0.433 243 D N 2.116 122.547 120.400 0.053 0.000 2.699 243 D HA -0.153 4.474 4.640 -0.023 0.000 0.239 243 D C 0.227 176.381 176.300 -0.245 0.000 1.136 243 D CA 1.369 55.452 54.000 0.138 0.000 0.668 243 D CB -0.892 39.983 40.800 0.124 0.000 1.060 243 D HN 1.069 nan 8.370 nan 0.000 0.429 244 N N 0.376 118.851 118.700 -0.375 0.000 2.802 244 N HA 0.065 4.791 4.740 -0.023 0.000 0.288 244 N C -0.125 175.030 175.510 -0.591 0.000 1.268 244 N CA -0.565 51.846 53.050 -1.066 0.000 1.035 244 N CB -0.432 37.662 38.487 -0.654 0.000 1.353 244 N HN 0.414 nan 8.380 nan 0.000 0.522 245 W N -0.544 120.573 121.300 -0.304 0.000 2.736 245 W HA 0.532 5.177 4.660 -0.025 0.000 0.335 245 W C -0.473 176.176 176.519 0.217 0.000 1.059 245 W CA -1.089 56.299 57.345 0.072 0.000 1.226 245 W CB 0.729 30.235 29.460 0.077 0.000 1.416 245 W HN -0.137 nan 8.180 nan 0.000 0.505 246 R N 4.437 125.184 120.500 0.412 0.000 2.308 246 R HA 0.352 4.678 4.340 -0.023 0.000 0.305 246 R C -2.042 174.416 176.300 0.264 0.000 1.053 246 R CA -1.400 54.826 56.100 0.211 0.000 0.957 246 R CB 1.248 31.706 30.300 0.263 0.000 1.022 246 R HN 0.196 nan 8.270 nan 0.000 0.461 247 P HA 0.072 nan 4.420 nan 0.000 0.274 247 P C -0.978 176.384 177.300 0.103 0.000 1.256 247 P CA -0.355 62.905 63.100 0.268 0.000 0.795 247 P CB 0.557 32.353 31.700 0.161 0.000 1.038 248 A N 1.627 124.492 122.820 0.076 0.000 2.540 248 A HA 0.127 4.433 4.320 -0.023 0.000 0.239 248 A C 0.458 178.028 177.584 -0.024 0.000 1.061 248 A CA 0.277 52.305 52.037 -0.015 0.000 0.758 248 A CB -0.475 18.509 19.000 -0.027 0.000 0.991 248 A HN 0.434 nan 8.150 nan 0.000 0.502 249 Q N 0.834 120.607 119.800 -0.044 0.000 2.297 249 Q HA 0.492 4.818 4.340 -0.023 0.000 0.269 249 Q C -2.566 173.411 176.000 -0.038 0.000 1.051 249 Q CA -2.115 53.671 55.803 -0.029 0.000 0.869 249 Q CB 0.329 29.065 28.738 -0.004 0.000 1.346 249 Q HN 0.477 nan 8.270 nan 0.000 0.457 250 P HA -0.009 nan 4.420 nan 0.000 0.267 250 P C 0.534 177.818 177.300 -0.026 0.000 1.205 250 P CA -0.100 62.984 63.100 -0.027 0.000 0.765 250 P CB 0.478 32.168 31.700 -0.017 0.000 0.828 251 L N 4.016 125.213 121.223 -0.045 0.000 2.093 251 L HA -0.087 4.239 4.340 -0.023 0.000 0.208 251 L C 0.667 177.534 176.870 -0.006 0.000 1.085 251 L CA 1.463 56.273 54.840 -0.051 0.000 0.755 251 L CB -0.875 41.138 42.059 -0.077 0.000 0.904 251 L HN 0.399 nan 8.230 nan 0.000 0.435 252 K N 0.774 121.172 120.400 -0.003 0.000 3.150 252 K HA -0.302 4.004 4.320 -0.023 0.000 0.267 252 K C 0.303 176.914 176.600 0.019 0.000 1.028 252 K CA 0.735 57.029 56.287 0.011 0.000 0.753 252 K CB -2.318 30.196 32.500 0.023 0.000 1.288 252 K HN 0.752 nan 8.250 nan 0.000 0.473 253 N N -1.552 117.154 118.700 0.011 0.000 2.936 253 N HA -0.222 4.504 4.740 -0.023 0.000 0.236 253 N C -0.116 175.412 175.510 0.031 0.000 0.930 253 N CA 1.081 54.141 53.050 0.017 0.000 0.966 253 N CB -0.507 37.991 38.487 0.019 0.000 1.090 253 N HN 0.432 nan 8.380 nan 0.000 0.592 254 R N 1.448 121.973 120.500 0.043 0.000 2.784 254 R HA 0.126 4.452 4.340 -0.023 0.000 0.266 254 R C 0.403 176.738 176.300 0.058 0.000 1.044 254 R CA 0.447 56.590 56.100 0.073 0.000 1.151 254 R CB 0.411 30.781 30.300 0.117 0.000 1.037 254 R HN 0.212 nan 8.270 nan 0.000 0.478 255 Q N 2.290 122.142 119.800 0.087 0.000 2.331 255 Q HA 0.334 4.660 4.340 -0.023 0.000 0.267 255 Q C -1.191 174.881 176.000 0.120 0.000 1.006 255 Q CA -0.496 55.352 55.803 0.075 0.000 0.818 255 Q CB 1.143 29.919 28.738 0.063 0.000 1.276 255 Q HN 0.505 nan 8.270 nan 0.000 0.450 256 I N 4.109 124.733 120.570 0.090 0.000 2.331 256 I HA 0.323 4.479 4.170 -0.023 0.000 0.292 256 I C -0.184 176.021 176.117 0.145 0.000 0.998 256 I CA -0.483 60.906 61.300 0.147 0.000 1.267 256 I CB 1.186 39.219 38.000 0.054 0.000 1.386 256 I HN 0.466 nan 8.210 nan 0.000 0.476 257 K N 4.978 125.490 120.400 0.186 0.000 2.156 257 K HA 0.791 5.098 4.320 -0.023 0.000 0.254 257 K C -0.643 176.030 176.600 0.121 0.000 0.950 257 K CA -0.732 55.620 56.287 0.107 0.000 0.849 257 K CB 2.208 34.744 32.500 0.060 0.000 1.100 257 K HN 0.660 nan 8.250 nan 0.000 0.434 258 A N 0.717 123.508 122.820 -0.047 0.000 2.324 258 A HA 0.264 4.571 4.320 -0.023 0.000 0.330 258 A C 0.733 178.075 177.584 -0.404 0.000 1.165 258 A CA -0.609 51.222 52.037 -0.343 0.000 0.813 258 A CB 0.987 19.552 19.000 -0.725 0.000 1.197 258 A HN 0.785 nan 8.150 nan 0.000 0.484 259 S N 0.822 116.166 115.700 -0.594 0.000 2.562 259 S HA 0.233 4.689 4.470 -0.023 0.000 0.221 259 S C 0.191 174.808 174.600 0.028 0.000 0.975 259 S CA 0.418 58.355 58.200 -0.439 0.000 0.918 259 S CB -0.819 61.742 63.200 -1.065 0.000 0.772 259 S HN 1.047 nan 8.310 nan 0.000 0.531 260 F N -0.749 119.168 119.950 -0.054 0.000 2.620 260 F HA 0.952 5.465 4.527 -0.023 0.000 0.320 260 F C -0.307 175.324 175.800 -0.281 0.000 1.069 260 F CA -1.298 56.599 58.000 -0.173 0.000 0.953 260 F CB 1.121 39.981 39.000 -0.233 0.000 1.322 260 F HN -0.022 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.231 120.400 -0.281 0.000 2.780 261 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 261 K CA 0.000 56.105 56.287 -0.304 0.000 0.838 261 K CB 0.000 32.320 32.500 -0.300 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543