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 1q1l_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLRYLRFLTA GESHGKGLTA ILEGIPANLP LSEEEINHEL RRRQRGYXXX DATA SEQUENCE XXXXXXKDTA EILSGVRFGK TLGSPIALFI RNRDWXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXADLSGGIK YNQRDLRNIL ERASARETAA RVAVGAVCKK DATA SEQUENCE FLSEFGIKIG SFVVSIGQKE VEELKDKSYF ANPEKLLSYH EKAEDSELRI DATA SEQUENCE PFPEKDEEFK TYIDEVKEKG ESLGGVFEVF ALNVPPGLGS HIQWDRRIDG DATA SEQUENCE RIAQAXXSIQ AIKGVEIGLG FEAARRFGSQ VHDEIGWSEG KGYFRHSNNL DATA SEQUENCE GGTEGGITNG XPIVVRVAXK PIXXXXXXXX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE AVPAASVVGE AXLAIVLADA LLEKLGGDFX EEVKKRFEDY VNHVKSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 2 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 3 L N 1.563 122.778 121.223 -0.013 0.000 2.313 3 L HA 0.667 5.009 4.340 0.002 0.000 0.268 3 L C 1.148 178.017 176.870 -0.003 0.000 1.010 3 L CA -0.870 53.980 54.840 0.016 0.000 0.814 3 L CB 1.460 43.565 42.059 0.076 0.000 1.304 3 L HN 0.707 nan 8.230 nan 0.000 0.441 4 R N -0.584 119.926 120.500 0.017 0.000 2.308 4 R HA 0.061 4.402 4.340 0.002 0.000 0.202 4 R C 0.286 176.635 176.300 0.082 0.000 0.898 4 R CA 0.505 56.616 56.100 0.018 0.000 1.046 4 R CB 0.628 30.928 30.300 -0.000 0.000 1.026 4 R HN 0.616 nan 8.270 nan 0.000 0.512 5 Y N -0.363 119.914 120.300 -0.040 0.000 2.912 5 Y HA 0.289 4.840 4.550 0.002 0.000 0.250 5 Y C 0.227 176.106 175.900 -0.036 0.000 1.073 5 Y CA -0.200 57.874 58.100 -0.043 0.000 1.275 5 Y CB 0.501 38.928 38.460 -0.055 0.000 1.470 5 Y HN -0.251 nan 8.280 nan 0.000 0.447 6 L N 2.815 124.129 121.223 0.152 0.000 2.453 6 L HA 0.365 4.707 4.340 0.002 0.000 0.261 6 L C -0.427 176.473 176.870 0.050 0.000 1.179 6 L CA -0.120 54.765 54.840 0.075 0.000 0.813 6 L CB 0.671 42.798 42.059 0.113 0.000 1.110 6 L HN 0.125 nan 8.230 nan 0.000 0.466 7 R N 1.984 122.522 120.500 0.063 0.000 2.564 7 R HA 0.589 4.931 4.340 0.002 0.000 0.284 7 R C -1.478 174.929 176.300 0.179 0.000 1.031 7 R CA -0.607 55.531 56.100 0.063 0.000 0.904 7 R CB 2.349 32.632 30.300 -0.028 0.000 1.199 7 R HN 0.535 nan 8.270 nan 0.000 0.443 8 F N 0.525 120.454 119.950 -0.036 0.000 2.686 8 F HA 0.733 5.261 4.527 0.002 0.000 0.311 8 F C -2.117 173.670 175.800 -0.022 0.000 1.128 8 F CA -1.132 56.851 58.000 -0.028 0.000 0.946 8 F CB 1.603 40.588 39.000 -0.024 0.000 1.336 8 F HN 0.290 nan 8.300 nan 0.000 0.457 9 L N 1.836 123.078 121.223 0.031 0.000 2.466 9 L HA 0.723 5.064 4.340 0.002 0.000 0.258 9 L C -0.819 176.108 176.870 0.094 0.000 0.973 9 L CA -0.813 53.977 54.840 -0.083 0.000 0.826 9 L CB 2.929 44.950 42.059 -0.063 0.000 1.372 9 L HN 1.009 nan 8.230 nan 0.000 0.409 10 T N -0.642 113.945 114.554 0.054 0.000 2.908 10 T HA 0.948 5.299 4.350 0.002 0.000 0.290 10 T C -0.619 174.094 174.700 0.022 0.000 1.034 10 T CA -0.610 61.540 62.100 0.082 0.000 1.010 10 T CB 2.477 71.412 68.868 0.111 0.000 1.068 10 T HN 0.840 nan 8.240 nan 0.000 0.481 11 A N 0.163 122.994 122.820 0.019 0.000 2.609 11 A HA 1.023 5.345 4.320 0.002 0.000 0.291 11 A C 0.061 177.638 177.584 -0.012 0.000 1.096 11 A CA -0.387 51.649 52.037 -0.002 0.000 0.684 11 A CB 1.152 20.156 19.000 0.006 0.000 1.282 11 A HN 2.455 nan 8.150 nan 0.000 0.412 12 G N 0.224 109.005 108.800 -0.031 0.000 2.528 12 G HA2 0.439 4.401 3.960 0.002 0.000 0.681 12 G HA3 0.439 4.401 3.960 0.002 0.000 0.681 12 G C -1.311 173.546 174.900 -0.071 0.000 1.340 12 G CA -0.645 44.423 45.100 -0.053 0.000 0.855 12 G HN 0.855 nan 8.290 nan 0.000 0.649 13 E N 0.123 120.275 120.200 -0.081 0.000 2.227 13 E HA 0.652 5.003 4.350 0.002 0.000 0.268 13 E C 1.654 178.187 176.600 -0.111 0.000 0.990 13 E CA 0.009 56.362 56.400 -0.078 0.000 0.856 13 E CB 1.478 31.151 29.700 -0.045 0.000 1.159 13 E HN 0.776 nan 8.360 nan 0.000 0.401 14 S N 1.428 117.035 115.700 -0.155 0.000 2.374 14 S HA -0.211 4.261 4.470 0.002 0.000 0.227 14 S C 0.870 175.256 174.600 -0.356 0.000 1.037 14 S CA 1.246 59.270 58.200 -0.294 0.000 1.024 14 S CB -0.288 62.661 63.200 -0.418 0.000 0.861 14 S HN 0.524 nan 8.310 nan 0.000 0.456 15 H N 1.368 120.450 119.070 0.021 0.000 2.472 15 H HA 0.520 5.078 4.556 0.002 0.000 0.287 15 H C 0.999 176.398 175.328 0.119 0.000 1.112 15 H CA 0.121 56.216 56.048 0.079 0.000 1.021 15 H CB -0.217 29.604 29.762 0.098 0.000 1.635 15 H HN 0.513 nan 8.280 nan 0.000 0.559 16 G N 0.198 109.019 108.800 0.035 0.000 2.606 16 G HA2 0.138 4.099 3.960 0.002 0.000 0.262 16 G HA3 0.138 4.099 3.960 0.002 0.000 0.262 16 G C 0.982 175.552 174.900 -0.549 0.000 1.394 16 G CA -0.558 44.425 45.100 -0.194 0.000 1.044 16 G HN 0.083 nan 8.290 nan 0.000 0.553 17 K N -0.615 119.216 120.400 -0.949 0.000 2.097 17 K HA 0.157 4.479 4.320 0.002 0.000 0.206 17 K C 1.162 177.553 176.600 -0.348 0.000 1.049 17 K CA 1.183 56.874 56.287 -0.993 0.000 0.933 17 K CB -0.119 31.983 32.500 -0.665 0.000 0.717 17 K HN 0.636 nan 8.250 nan 0.000 0.442 18 G N -0.437 108.214 108.800 -0.248 0.000 2.323 18 G HA2 0.301 4.263 3.960 0.002 0.000 0.291 18 G HA3 0.301 4.263 3.960 0.002 0.000 0.291 18 G C -1.965 172.742 174.900 -0.321 0.000 1.278 18 G CA -1.063 43.788 45.100 -0.414 0.000 0.860 18 G HN -0.014 nan 8.290 nan 0.000 0.504 19 L N 0.782 121.728 121.223 -0.462 0.000 2.322 19 L HA 0.662 5.003 4.340 0.002 0.000 0.281 19 L C -0.069 176.720 176.870 -0.136 0.000 1.014 19 L CA -0.705 54.002 54.840 -0.221 0.000 0.815 19 L CB 2.158 44.106 42.059 -0.185 0.000 1.247 19 L HN 0.515 nan 8.230 nan 0.000 0.421 20 T N 1.790 116.374 114.554 0.050 0.000 2.888 20 T HA 0.819 5.170 4.350 0.002 0.000 0.284 20 T C -0.457 174.294 174.700 0.085 0.000 1.017 20 T CA -0.610 61.582 62.100 0.154 0.000 1.022 20 T CB 2.087 71.067 68.868 0.187 0.000 1.013 20 T HN 0.706 nan 8.240 nan 0.000 0.465 21 A N 2.439 125.314 122.820 0.091 0.000 2.520 21 A HA 0.807 5.128 4.320 0.002 0.000 0.298 21 A C -1.382 176.253 177.584 0.086 0.000 1.051 21 A CA -0.694 51.399 52.037 0.093 0.000 0.690 21 A CB 1.110 20.157 19.000 0.077 0.000 1.281 21 A HN 0.805 nan 8.150 nan 0.000 0.402 22 I N 2.341 122.973 120.570 0.104 0.000 2.447 22 I HA 0.420 4.592 4.170 0.002 0.000 0.287 22 I C -1.251 174.935 176.117 0.116 0.000 1.023 22 I CA -0.735 60.612 61.300 0.079 0.000 1.083 22 I CB 1.881 39.911 38.000 0.051 0.000 1.245 22 I HN 0.585 nan 8.210 nan 0.000 0.434 23 L N 7.178 128.444 121.223 0.072 0.000 2.356 23 L HA 0.565 4.906 4.340 0.002 0.000 0.277 23 L C -0.692 176.195 176.870 0.029 0.000 0.996 23 L CA 0.080 54.962 54.840 0.069 0.000 0.822 23 L CB 1.658 43.711 42.059 -0.010 0.000 1.256 23 L HN 0.630 nan 8.230 nan 0.000 0.413 24 E N 3.219 123.437 120.200 0.030 0.000 2.238 24 E HA 0.619 4.970 4.350 0.002 0.000 0.267 24 E C 0.229 176.807 176.600 -0.038 0.000 0.887 24 E CA 0.000 56.393 56.400 -0.012 0.000 0.769 24 E CB 1.614 31.299 29.700 -0.025 0.000 1.187 24 E HN 0.898 nan 8.360 nan 0.000 0.416 25 G N 3.827 112.598 108.800 -0.049 0.000 2.255 25 G HA2 -0.158 3.803 3.960 0.002 0.000 0.196 25 G HA3 -0.158 3.803 3.960 0.002 0.000 0.196 25 G C 0.054 174.969 174.900 0.025 0.000 0.998 25 G CA -0.162 44.917 45.100 -0.035 0.000 0.656 25 G HN 0.459 nan 8.290 nan 0.000 0.490 26 I N 2.755 123.285 120.570 -0.067 0.000 2.556 26 I HA 0.255 4.426 4.170 0.002 0.000 0.284 26 I C -1.519 174.567 176.117 -0.050 0.000 1.114 26 I CA -2.198 59.000 61.300 -0.170 0.000 1.418 26 I CB 0.237 38.151 38.000 -0.143 0.000 1.394 26 I HN -0.069 nan 8.210 nan 0.000 0.552 27 P HA 0.067 nan 4.420 nan 0.000 0.269 27 P C -0.382 176.993 177.300 0.125 0.000 1.217 27 P CA -0.150 63.009 63.100 0.098 0.000 0.783 27 P CB 0.583 32.378 31.700 0.158 0.000 0.898 28 A N 2.247 125.169 122.820 0.170 0.000 2.332 28 A HA 0.313 4.634 4.320 0.002 0.000 0.258 28 A C 0.546 178.230 177.584 0.166 0.000 1.087 28 A CA -0.173 51.953 52.037 0.149 0.000 0.802 28 A CB -0.458 18.628 19.000 0.144 0.000 1.042 28 A HN 0.737 nan 8.150 nan 0.000 0.489 29 N N -2.062 116.710 118.700 0.120 0.000 2.869 29 N HA -0.138 4.603 4.740 0.002 0.000 0.249 29 N C -0.761 174.808 175.510 0.098 0.000 1.104 29 N CA 1.015 54.130 53.050 0.109 0.000 0.760 29 N CB -1.622 36.942 38.487 0.129 0.000 1.108 29 N HN 0.654 nan 8.380 nan 0.000 0.555 30 L N 1.400 122.682 121.223 0.099 0.000 2.257 30 L HA 0.507 4.849 4.340 0.002 0.000 0.290 30 L C -2.190 174.721 176.870 0.068 0.000 1.044 30 L CA -1.435 53.461 54.840 0.094 0.000 0.810 30 L CB 0.845 42.986 42.059 0.136 0.000 1.193 30 L HN -0.189 nan 8.230 nan 0.000 0.425 31 P HA 0.178 nan 4.420 nan 0.000 0.263 31 P C -1.421 175.902 177.300 0.039 0.000 1.195 31 P CA 0.127 63.251 63.100 0.039 0.000 0.762 31 P CB 0.676 32.389 31.700 0.021 0.000 0.799 32 L N 3.482 124.728 121.223 0.038 0.000 2.526 32 L HA 0.597 4.938 4.340 0.002 0.000 0.263 32 L C -0.739 176.147 176.870 0.027 0.000 0.943 32 L CA -0.154 54.706 54.840 0.033 0.000 0.859 32 L CB 1.946 44.026 42.059 0.035 0.000 1.313 32 L HN 0.438 nan 8.230 nan 0.000 0.406 33 S N 1.665 117.379 115.700 0.024 0.000 2.632 33 S HA 0.567 5.038 4.470 0.002 0.000 0.289 33 S C 0.326 174.938 174.600 0.021 0.000 1.115 33 S CA -0.651 57.562 58.200 0.021 0.000 0.889 33 S CB 1.668 64.880 63.200 0.020 0.000 1.116 33 S HN 0.685 nan 8.310 nan 0.000 0.486 34 E N 0.227 120.439 120.200 0.021 0.000 2.208 34 E HA -0.109 4.242 4.350 0.002 0.000 0.193 34 E C 1.287 177.904 176.600 0.028 0.000 0.988 34 E CA 0.577 56.990 56.400 0.022 0.000 0.828 34 E CB -0.026 29.687 29.700 0.021 0.000 0.763 34 E HN 0.606 nan 8.360 nan 0.000 0.478 35 E N 1.656 121.873 120.200 0.028 0.000 2.072 35 E HA -0.189 4.162 4.350 0.002 0.000 0.191 35 E C 1.662 178.297 176.600 0.058 0.000 0.985 35 E CA 1.058 57.480 56.400 0.036 0.000 0.801 35 E CB 0.083 29.794 29.700 0.019 0.000 0.750 35 E HN 0.341 nan 8.360 nan 0.000 0.452 36 E N -0.085 120.141 120.200 0.043 0.000 2.153 36 E HA -0.142 4.209 4.350 0.002 0.000 0.194 36 E C 2.212 178.864 176.600 0.087 0.000 0.988 36 E CA 0.909 57.345 56.400 0.060 0.000 0.811 36 E CB -0.014 29.707 29.700 0.035 0.000 0.746 36 E HN 0.322 nan 8.360 nan 0.000 0.466 37 I N 0.865 121.467 120.570 0.053 0.000 2.296 37 I HA -0.203 3.968 4.170 0.002 0.000 0.242 37 I C 1.846 177.982 176.117 0.030 0.000 1.087 37 I CA 0.853 62.172 61.300 0.030 0.000 1.393 37 I CB -0.324 37.682 38.000 0.010 0.000 1.093 37 I HN 0.081 nan 8.210 nan 0.000 0.421 38 N N 0.033 118.756 118.700 0.038 0.000 2.137 38 N HA -0.301 4.441 4.740 0.002 0.000 0.190 38 N C 1.897 177.437 175.510 0.050 0.000 1.017 38 N CA 1.358 54.427 53.050 0.032 0.000 0.859 38 N CB -0.327 38.182 38.487 0.036 0.000 1.002 38 N HN 0.375 nan 8.380 nan 0.000 0.428 39 H N 1.520 120.585 119.070 -0.008 0.000 2.289 39 H HA -0.094 4.463 4.556 0.002 0.000 0.296 39 H C 1.795 177.117 175.328 -0.009 0.000 1.091 39 H CA 1.653 57.697 56.048 -0.006 0.000 1.274 39 H CB 0.006 29.767 29.762 -0.002 0.000 1.364 39 H HN 0.123 nan 8.280 nan 0.000 0.490 40 E N 0.436 120.541 120.200 -0.157 0.000 2.072 40 E HA -0.115 4.236 4.350 0.002 0.000 0.191 40 E C 2.709 179.218 176.600 -0.151 0.000 0.985 40 E CA 0.915 57.191 56.400 -0.207 0.000 0.801 40 E CB -0.376 29.271 29.700 -0.089 0.000 0.750 40 E HN 0.526 nan 8.360 nan 0.000 0.452 41 L N 0.427 121.596 121.223 -0.090 0.000 2.042 41 L HA -0.193 4.149 4.340 0.002 0.000 0.210 41 L C 2.659 179.486 176.870 -0.072 0.000 1.076 41 L CA 1.261 56.059 54.840 -0.071 0.000 0.749 41 L CB -0.334 41.694 42.059 -0.050 0.000 0.893 41 L HN 0.064 nan 8.230 nan 0.000 0.432 42 R N -0.311 120.144 120.500 -0.075 0.000 2.075 42 R HA -0.115 4.226 4.340 0.002 0.000 0.232 42 R C 2.413 178.664 176.300 -0.081 0.000 1.126 42 R CA 1.067 57.133 56.100 -0.057 0.000 0.963 42 R CB -0.248 30.034 30.300 -0.030 0.000 0.858 42 R HN 0.351 nan 8.270 nan 0.000 0.435 43 R N 0.214 120.620 120.500 -0.156 0.000 2.120 43 R HA -0.122 4.219 4.340 0.002 0.000 0.234 43 R C 2.383 178.618 176.300 -0.109 0.000 1.123 43 R CA 1.226 57.233 56.100 -0.155 0.000 0.975 43 R CB -0.245 29.916 30.300 -0.232 0.000 0.866 43 R HN 0.186 nan 8.270 nan 0.000 0.446 44 R N 1.186 121.626 120.500 -0.099 0.000 2.062 44 R HA -0.166 4.175 4.340 0.002 0.000 0.231 44 R C 2.043 178.327 176.300 -0.026 0.000 1.136 44 R CA 1.704 57.759 56.100 -0.074 0.000 0.948 44 R CB -0.045 30.212 30.300 -0.071 0.000 0.845 44 R HN 0.278 nan 8.270 nan 0.000 0.430 45 Q N -0.125 119.672 119.800 -0.005 0.000 2.084 45 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 45 Q C 2.244 178.332 176.000 0.146 0.000 0.978 45 Q CA 1.592 57.426 55.803 0.052 0.000 0.844 45 Q CB -0.171 28.582 28.738 0.025 0.000 0.898 45 Q HN 0.304 nan 8.270 nan 0.000 0.426 46 R N -0.016 120.530 120.500 0.077 0.000 2.127 46 R HA -0.135 4.206 4.340 0.002 0.000 0.238 46 R C 1.917 178.197 176.300 -0.034 0.000 1.134 46 R CA 1.393 57.542 56.100 0.082 0.000 0.975 46 R CB -0.264 30.030 30.300 -0.010 0.000 0.865 46 R HN 0.312 nan 8.270 nan 0.000 0.447 47 G N -1.220 107.534 108.800 -0.077 0.000 2.880 47 G HA2 0.027 3.988 3.960 0.002 0.000 0.209 47 G HA3 0.027 3.988 3.960 0.002 0.000 0.209 47 G C -0.406 174.412 174.900 -0.136 0.000 1.157 47 G CA 0.056 45.018 45.100 -0.231 0.000 0.779 47 G HN 0.467 nan 8.290 nan 0.000 0.539 59 D N 2.633 123.023 120.400 -0.016 0.000 2.317 59 D HA 0.194 4.835 4.640 0.002 0.000 0.252 59 D C -0.612 175.669 176.300 -0.031 0.000 1.174 59 D CA 0.687 54.666 54.000 -0.034 0.000 0.866 59 D CB 1.049 41.824 40.800 -0.042 0.000 1.127 59 D HN 0.182 nan 8.370 nan 0.000 0.467 60 T N -0.434 114.097 114.554 -0.039 0.000 2.896 60 T HA 0.845 5.197 4.350 0.002 0.000 0.297 60 T C -0.756 173.918 174.700 -0.044 0.000 1.108 60 T CA -1.082 61.002 62.100 -0.026 0.000 1.004 60 T CB 1.774 70.639 68.868 -0.005 0.000 1.159 60 T HN 0.231 nan 8.240 nan 0.000 0.499 61 A N 1.006 123.812 122.820 -0.023 0.000 2.355 61 A HA 0.758 5.079 4.320 0.002 0.000 0.317 61 A C -0.436 177.159 177.584 0.019 0.000 1.094 61 A CA -0.839 51.186 52.037 -0.020 0.000 0.764 61 A CB 1.308 20.294 19.000 -0.023 0.000 1.230 61 A HN 1.006 nan 8.150 nan 0.000 0.448 62 E N 2.875 123.108 120.200 0.055 0.000 2.151 62 E HA 0.514 4.865 4.350 0.002 0.000 0.275 62 E C -1.207 175.435 176.600 0.071 0.000 0.936 62 E CA -0.515 55.929 56.400 0.073 0.000 0.777 62 E CB 0.827 30.597 29.700 0.117 0.000 1.108 62 E HN 0.600 nan 8.360 nan 0.000 0.401 63 I N 6.310 126.904 120.570 0.040 0.000 2.379 63 I HA 0.019 4.190 4.170 0.002 0.000 0.290 63 I C 0.904 177.032 176.117 0.018 0.000 1.063 63 I CA -0.053 61.263 61.300 0.027 0.000 1.351 63 I CB 0.768 38.774 38.000 0.011 0.000 1.410 63 I HN 0.691 nan 8.210 nan 0.000 0.505 64 L N 5.353 126.587 121.223 0.019 0.000 2.513 64 L HA 0.148 4.490 4.340 0.002 0.000 0.222 64 L C 0.621 177.480 176.870 -0.018 0.000 1.096 64 L CA 0.223 55.062 54.840 -0.002 0.000 0.857 64 L CB -0.201 41.856 42.059 -0.004 0.000 1.026 64 L HN 0.791 nan 8.230 nan 0.000 0.469 65 S N -2.767 112.925 115.700 -0.014 0.000 2.627 65 S HA 0.556 5.027 4.470 0.002 0.000 0.268 65 S C 0.312 174.901 174.600 -0.018 0.000 1.130 65 S CA -0.112 58.074 58.200 -0.023 0.000 0.819 65 S CB 1.347 64.535 63.200 -0.021 0.000 1.100 65 S HN 0.203 nan 8.310 nan 0.000 0.465 66 G N -0.824 107.963 108.800 -0.022 0.000 2.176 66 G HA2 -0.146 3.816 3.960 0.002 0.000 0.253 66 G HA3 -0.146 3.816 3.960 0.002 0.000 0.253 66 G C -0.095 174.796 174.900 -0.014 0.000 0.979 66 G CA 0.158 45.250 45.100 -0.014 0.000 0.641 66 G HN 1.643 nan 8.290 nan 0.000 0.530 67 V N 0.469 120.365 119.914 -0.030 0.000 2.623 67 V HA 0.789 4.910 4.120 0.002 0.000 0.304 67 V C 0.089 176.133 176.094 -0.082 0.000 1.054 67 V CA -0.794 61.487 62.300 -0.031 0.000 0.882 67 V CB 1.945 33.758 31.823 -0.016 0.000 1.002 67 V HN 0.500 nan 8.190 nan 0.000 0.424 68 R N 3.603 124.047 120.500 -0.092 0.000 2.538 68 R HA 0.530 4.871 4.340 0.002 0.000 0.292 68 R C -0.977 175.249 176.300 -0.124 0.000 1.008 68 R CA -0.613 55.336 56.100 -0.252 0.000 0.896 68 R CB 0.936 31.058 30.300 -0.298 0.000 1.187 68 R HN 0.572 nan 8.270 nan 0.000 0.440 69 F N 3.061 123.015 119.950 0.006 0.000 3.091 69 F HA -0.205 4.323 4.527 0.002 0.000 0.288 69 F C 1.160 176.964 175.800 0.007 0.000 0.907 69 F CA 1.577 59.581 58.000 0.005 0.000 1.028 69 F CB -1.722 37.279 39.000 0.003 0.000 1.022 69 F HN 1.056 nan 8.300 nan 0.000 0.665 70 G N -0.562 108.308 108.800 0.117 0.000 2.148 70 G HA2 -0.327 3.634 3.960 0.002 0.000 0.254 70 G HA3 -0.327 3.634 3.960 0.002 0.000 0.254 70 G C 0.271 175.214 174.900 0.071 0.000 0.981 70 G CA 0.467 45.615 45.100 0.081 0.000 0.670 70 G HN 0.568 nan 8.290 nan 0.000 0.528 71 K N 0.442 120.888 120.400 0.077 0.000 2.464 71 K HA 0.541 4.862 4.320 0.002 0.000 0.253 71 K C 0.375 177.006 176.600 0.052 0.000 0.933 71 K CA -0.245 56.084 56.287 0.069 0.000 0.801 71 K CB 1.746 34.299 32.500 0.088 0.000 1.271 71 K HN 0.282 nan 8.250 nan 0.000 0.430 72 T N -0.244 114.341 114.554 0.052 0.000 2.930 72 T HA 0.103 4.454 4.350 0.002 0.000 0.306 72 T C 0.953 175.681 174.700 0.047 0.000 1.045 72 T CA -0.377 61.748 62.100 0.042 0.000 1.134 72 T CB 0.322 69.219 68.868 0.049 0.000 0.961 72 T HN 0.308 nan 8.240 nan 0.000 0.545 73 L N 2.458 123.698 121.223 0.029 0.000 2.509 73 L HA 0.368 4.710 4.340 0.002 0.000 0.222 73 L C 2.338 179.231 176.870 0.039 0.000 1.123 73 L CA 1.233 56.090 54.840 0.029 0.000 0.856 73 L CB -0.928 41.135 42.059 0.006 0.000 0.985 73 L HN 1.210 nan 8.230 nan 0.000 0.456 74 G N -1.289 107.536 108.800 0.042 0.000 2.194 74 G HA2 -0.272 3.690 3.960 0.002 0.000 0.236 74 G HA3 -0.272 3.690 3.960 0.002 0.000 0.236 74 G C 0.518 175.435 174.900 0.027 0.000 0.987 74 G CA 0.349 45.479 45.100 0.051 0.000 0.635 74 G HN 0.506 nan 8.290 nan 0.000 0.520 75 S N 0.172 115.880 115.700 0.014 0.000 2.707 75 S HA 0.756 5.227 4.470 0.002 0.000 0.276 75 S C -2.361 172.238 174.600 -0.003 0.000 1.179 75 S CA -1.240 56.961 58.200 0.002 0.000 0.992 75 S CB 1.685 64.882 63.200 -0.003 0.000 1.030 75 S HN 0.105 nan 8.310 nan 0.000 0.554 76 P HA 0.255 nan 4.420 nan 0.000 0.265 76 P C -0.991 176.308 177.300 -0.002 0.000 1.193 76 P CA 0.127 63.224 63.100 -0.005 0.000 0.765 76 P CB 0.102 31.799 31.700 -0.006 0.000 0.823 77 I N 2.249 122.819 120.570 0.001 0.000 2.312 77 I HA 0.444 4.615 4.170 0.002 0.000 0.290 77 I C 0.379 176.504 176.117 0.012 0.000 1.008 77 I CA -0.599 60.703 61.300 0.002 0.000 1.226 77 I CB 1.188 39.187 38.000 -0.002 0.000 1.371 77 I HN 0.291 nan 8.210 nan 0.000 0.468 78 A N 8.267 131.095 122.820 0.014 0.000 2.292 78 A HA 0.863 5.184 4.320 0.002 0.000 0.319 78 A C -0.650 176.960 177.584 0.043 0.000 1.206 78 A CA -0.452 51.602 52.037 0.029 0.000 0.835 78 A CB 0.750 19.761 19.000 0.018 0.000 1.164 78 A HN 0.705 nan 8.150 nan 0.000 0.505 79 L N 1.632 122.894 121.223 0.065 0.000 2.362 79 L HA 0.677 5.019 4.340 0.002 0.000 0.271 79 L C -1.127 175.839 176.870 0.160 0.000 1.002 79 L CA -0.531 54.358 54.840 0.080 0.000 0.818 79 L CB 2.094 44.173 42.059 0.034 0.000 1.298 79 L HN 0.739 nan 8.230 nan 0.000 0.420 80 F N 3.298 123.233 119.950 -0.025 0.000 2.539 80 F HA 0.577 5.105 4.527 0.002 0.000 0.318 80 F C -0.795 174.986 175.800 -0.032 0.000 1.135 80 F CA -0.583 57.397 58.000 -0.033 0.000 0.915 80 F CB 1.468 40.445 39.000 -0.038 0.000 1.176 80 F HN 0.206 nan 8.300 nan 0.000 0.440 81 I N 6.687 126.837 120.570 -0.699 0.000 2.442 81 I HA 0.318 4.490 4.170 0.002 0.000 0.279 81 I C 0.155 175.802 176.117 -0.784 0.000 1.081 81 I CA -0.687 60.301 61.300 -0.521 0.000 1.197 81 I CB 0.747 38.561 38.000 -0.310 0.000 1.394 81 I HN 0.529 nan 8.210 nan 0.000 0.488 82 R N 3.781 123.893 120.500 -0.646 0.000 2.566 82 R HA -0.100 4.242 4.340 0.002 0.000 0.273 82 R C 0.100 176.265 176.300 -0.224 0.000 0.981 82 R CA 0.246 56.118 56.100 -0.380 0.000 1.091 82 R CB 0.331 30.645 30.300 0.023 0.000 0.924 82 R HN 0.510 nan 8.270 nan 0.000 0.411 83 N N 2.758 121.360 118.700 -0.163 0.000 2.437 83 N HA 0.054 4.795 4.740 0.002 0.000 0.243 83 N C 0.474 176.032 175.510 0.079 0.000 1.041 83 N CA -0.358 52.660 53.050 -0.054 0.000 0.940 83 N CB 0.792 39.247 38.487 -0.053 0.000 1.133 83 N HN 0.467 nan 8.380 nan 0.000 0.506 84 R N 1.688 122.227 120.500 0.065 0.000 2.120 84 R HA -0.060 4.281 4.340 0.002 0.000 0.234 84 R C -0.265 176.115 176.300 0.135 0.000 1.123 84 R CA 0.957 57.114 56.100 0.095 0.000 0.975 84 R CB -0.111 30.221 30.300 0.054 0.000 0.866 84 R HN 0.690 nan 8.270 nan 0.000 0.446 85 D N -0.221 120.266 120.400 0.146 0.000 2.841 85 D HA -0.048 4.594 4.640 0.002 0.000 0.244 85 D C 0.119 176.570 176.300 0.252 0.000 1.228 85 D CA 0.282 54.375 54.000 0.155 0.000 0.872 85 D CB -0.098 40.791 40.800 0.149 0.000 1.082 85 D HN 0.216 nan 8.370 nan 0.000 0.457 115 D N 0.081 120.502 120.400 0.035 0.000 2.478 115 D HA 0.316 4.957 4.640 0.002 0.000 0.234 115 D C 1.143 177.466 176.300 0.040 0.000 1.154 115 D CA 1.264 55.286 54.000 0.036 0.000 0.874 115 D CB 0.999 41.817 40.800 0.030 0.000 1.198 115 D HN 0.884 nan 8.370 nan 0.000 0.455 116 L N 1.786 123.034 121.223 0.042 0.000 3.467 116 L HA -0.402 3.939 4.340 0.002 0.000 0.185 116 L C 1.753 178.651 176.870 0.047 0.000 4.356 116 L CA 2.751 57.615 54.840 0.040 0.000 0.777 116 L CB -1.741 40.337 42.059 0.031 0.000 3.491 116 L HN 0.450 nan 8.230 nan 0.000 0.841 117 S N -0.086 115.641 115.700 0.046 0.000 2.370 117 S HA -0.073 4.398 4.470 0.002 0.000 0.226 117 S C 1.611 176.256 174.600 0.075 0.000 1.033 117 S CA 1.810 60.039 58.200 0.047 0.000 1.011 117 S CB -0.858 62.368 63.200 0.043 0.000 0.852 117 S HN 0.917 nan 8.310 nan 0.000 0.457 118 G N 0.942 109.804 108.800 0.102 0.000 2.408 118 G HA2 -0.001 3.960 3.960 0.002 0.000 0.217 118 G HA3 -0.001 3.960 3.960 0.002 0.000 0.217 118 G C 1.427 176.446 174.900 0.199 0.000 1.150 118 G CA 0.853 46.065 45.100 0.186 0.000 0.776 118 G HN 0.561 nan 8.290 nan 0.000 0.542 119 G N 1.067 109.935 108.800 0.114 0.000 2.418 119 G HA2 -0.169 3.793 3.960 0.002 0.000 0.217 119 G HA3 -0.169 3.793 3.960 0.002 0.000 0.217 119 G C 1.757 176.709 174.900 0.086 0.000 1.158 119 G CA 0.811 45.968 45.100 0.096 0.000 0.771 119 G HN 0.437 nan 8.290 nan 0.000 0.545 120 I N 0.312 120.919 120.570 0.060 0.000 2.202 120 I HA -0.115 4.057 4.170 0.002 0.000 0.242 120 I C 2.689 178.811 176.117 0.009 0.000 1.091 120 I CA 1.386 62.705 61.300 0.030 0.000 1.368 120 I CB -0.225 37.785 38.000 0.017 0.000 1.058 120 I HN 0.157 nan 8.210 nan 0.000 0.410 121 K N 0.954 121.356 120.400 0.004 0.000 2.001 121 K HA -0.224 4.098 4.320 0.002 0.000 0.214 121 K C 1.597 178.059 176.600 -0.230 0.000 1.050 121 K CA 1.987 58.201 56.287 -0.122 0.000 0.934 121 K CB -0.224 32.201 32.500 -0.125 0.000 0.718 121 K HN 0.237 nan 8.250 nan 0.000 0.443 122 Y N 0.689 120.992 120.300 0.006 0.000 2.470 122 Y HA 0.108 4.659 4.550 0.002 0.000 0.284 122 Y C 0.188 176.092 175.900 0.007 0.000 1.188 122 Y CA 0.009 58.112 58.100 0.006 0.000 1.269 122 Y CB -0.207 38.257 38.460 0.006 0.000 1.094 122 Y HN 0.296 nan 8.280 nan 0.000 0.518 123 N N 1.450 120.204 118.700 0.091 0.000 2.714 123 N HA -0.215 4.527 4.740 0.002 0.000 0.252 123 N C -1.209 174.349 175.510 0.079 0.000 1.014 123 N CA 0.374 53.462 53.050 0.063 0.000 0.735 123 N CB -0.625 37.886 38.487 0.039 0.000 0.924 123 N HN 0.185 nan 8.380 nan 0.000 0.540 124 Q N 0.418 120.275 119.800 0.095 0.000 2.398 124 Q HA 0.219 4.561 4.340 0.002 0.000 0.251 124 Q C 1.111 177.143 176.000 0.053 0.000 0.999 124 Q CA -0.334 55.514 55.803 0.075 0.000 0.874 124 Q CB 1.243 30.029 28.738 0.079 0.000 1.215 124 Q HN 0.397 nan 8.270 nan 0.000 0.470 125 R N 1.641 122.166 120.500 0.041 0.000 2.090 125 R HA -0.056 4.286 4.340 0.002 0.000 0.228 125 R C 0.480 176.798 176.300 0.030 0.000 1.110 125 R CA 0.806 56.925 56.100 0.032 0.000 0.973 125 R CB 0.403 30.719 30.300 0.027 0.000 0.869 125 R HN 0.441 nan 8.270 nan 0.000 0.440 126 D N 1.337 121.756 120.400 0.030 0.000 2.551 126 D HA -0.066 4.576 4.640 0.002 0.000 0.223 126 D C 1.218 177.536 176.300 0.030 0.000 1.144 126 D CA -0.041 53.976 54.000 0.028 0.000 1.025 126 D CB 0.323 41.139 40.800 0.027 0.000 1.085 126 D HN 0.123 nan 8.370 nan 0.000 0.506 127 L N 3.473 124.715 121.223 0.030 0.000 2.171 127 L HA -0.266 4.075 4.340 0.002 0.000 0.216 127 L C 1.886 178.774 176.870 0.029 0.000 1.084 127 L CA 1.637 56.496 54.840 0.031 0.000 0.771 127 L CB -0.383 41.694 42.059 0.030 0.000 0.890 127 L HN 0.411 nan 8.230 nan 0.000 0.437 128 R N -0.318 120.201 120.500 0.032 0.000 2.200 128 R HA -0.151 4.190 4.340 0.002 0.000 0.234 128 R C 1.688 178.006 176.300 0.031 0.000 1.127 128 R CA 1.176 57.299 56.100 0.039 0.000 0.989 128 R CB -1.433 28.896 30.300 0.049 0.000 0.869 128 R HN 0.631 nan 8.270 nan 0.000 0.459 129 N N 0.878 119.590 118.700 0.020 0.000 2.289 129 N HA -0.079 4.662 4.740 0.002 0.000 0.184 129 N C 1.823 177.313 175.510 -0.033 0.000 1.016 129 N CA 1.221 54.271 53.050 0.000 0.000 0.872 129 N CB -0.058 38.430 38.487 0.002 0.000 0.973 129 N HN 0.379 nan 8.380 nan 0.000 0.433 130 I N -2.239 118.317 120.570 -0.024 0.000 2.729 130 I HA 0.046 4.218 4.170 0.002 0.000 0.256 130 I C 2.117 178.216 176.117 -0.029 0.000 1.115 130 I CA 0.215 61.486 61.300 -0.049 0.000 1.446 130 I CB -0.380 37.612 38.000 -0.012 0.000 1.176 130 I HN -0.077 nan 8.210 nan 0.000 0.446 131 L N 2.139 123.361 121.223 -0.001 0.000 2.081 131 L HA -0.228 4.114 4.340 0.002 0.000 0.212 131 L C 2.414 179.278 176.870 -0.009 0.000 1.080 131 L CA 2.154 56.997 54.840 0.005 0.000 0.754 131 L CB -0.915 41.159 42.059 0.024 0.000 0.893 131 L HN 0.382 nan 8.230 nan 0.000 0.433 132 E N -0.304 119.892 120.200 -0.007 0.000 2.058 132 E HA -0.288 4.064 4.350 0.002 0.000 0.194 132 E C 2.324 178.889 176.600 -0.059 0.000 0.997 132 E CA 1.576 57.962 56.400 -0.023 0.000 0.801 132 E CB -0.191 29.511 29.700 0.004 0.000 0.746 132 E HN 0.405 nan 8.360 nan 0.000 0.450 133 R N -0.398 120.065 120.500 -0.061 0.000 2.173 133 R HA 0.233 4.574 4.340 0.002 0.000 0.208 133 R C 1.725 177.991 176.300 -0.056 0.000 1.035 133 R CA 1.229 57.286 56.100 -0.071 0.000 1.004 133 R CB -0.439 29.803 30.300 -0.097 0.000 0.917 133 R HN 0.162 nan 8.270 nan 0.000 0.462 134 A N -0.194 122.600 122.820 -0.043 0.000 2.067 134 A HA 0.100 4.421 4.320 0.002 0.000 0.217 134 A C 1.063 178.635 177.584 -0.019 0.000 1.156 134 A CA 0.564 52.587 52.037 -0.022 0.000 0.683 134 A CB -0.477 18.519 19.000 -0.007 0.000 0.808 134 A HN 0.343 nan 8.150 nan 0.000 0.455 135 S N -0.254 115.426 115.700 -0.033 0.000 2.561 135 S HA 0.207 4.678 4.470 0.002 0.000 0.294 135 S C 1.358 175.937 174.600 -0.035 0.000 1.294 135 S CA 0.168 58.346 58.200 -0.038 0.000 1.055 135 S CB 0.603 63.758 63.200 -0.074 0.000 0.819 135 S HN 0.945 nan 8.310 nan 0.000 0.503 136 A N 4.469 127.276 122.820 -0.022 0.000 2.234 136 A HA -0.066 4.256 4.320 0.002 0.000 0.216 136 A C 1.996 179.561 177.584 -0.032 0.000 1.167 136 A CA 1.557 53.585 52.037 -0.015 0.000 0.698 136 A CB -0.506 18.493 19.000 -0.002 0.000 0.779 136 A HN 0.871 nan 8.150 nan 0.000 0.475 137 R N 0.670 121.136 120.500 -0.056 0.000 2.152 137 R HA -0.131 4.211 4.340 0.002 0.000 0.232 137 R C 1.935 178.195 176.300 -0.067 0.000 1.117 137 R CA 1.663 57.718 56.100 -0.074 0.000 0.981 137 R CB -0.420 29.808 30.300 -0.120 0.000 0.870 137 R HN 0.583 nan 8.270 nan 0.000 0.451 138 E N -0.021 120.146 120.200 -0.054 0.000 2.160 138 E HA -0.165 4.186 4.350 0.002 0.000 0.195 138 E C 1.217 177.805 176.600 -0.020 0.000 0.991 138 E CA 1.816 58.193 56.400 -0.038 0.000 0.810 138 E CB -0.137 29.548 29.700 -0.025 0.000 0.742 138 E HN 0.571 nan 8.360 nan 0.000 0.466 139 T N -1.711 112.832 114.554 -0.018 0.000 2.897 139 T HA -0.006 4.345 4.350 0.002 0.000 0.271 139 T C 1.945 176.628 174.700 -0.029 0.000 1.084 139 T CA 1.262 63.355 62.100 -0.012 0.000 1.123 139 T CB -0.303 68.556 68.868 -0.014 0.000 0.865 139 T HN 0.206 nan 8.240 nan 0.000 0.496 140 A N 1.814 124.608 122.820 -0.043 0.000 1.902 140 A HA 0.335 4.656 4.320 0.002 0.000 0.217 140 A C 2.842 180.392 177.584 -0.056 0.000 1.181 140 A CA 1.719 53.721 52.037 -0.057 0.000 0.623 140 A CB -1.372 17.585 19.000 -0.072 0.000 0.818 140 A HN 0.760 nan 8.150 nan 0.000 0.443 141 A N -0.274 122.519 122.820 -0.045 0.000 1.930 141 A HA -0.138 4.183 4.320 0.002 0.000 0.217 141 A C 2.238 179.810 177.584 -0.020 0.000 1.175 141 A CA 1.378 53.398 52.037 -0.029 0.000 0.627 141 A CB -0.432 18.566 19.000 -0.002 0.000 0.815 141 A HN 0.553 nan 8.150 nan 0.000 0.443 142 R N -0.700 119.797 120.500 -0.004 0.000 2.081 142 R HA -0.077 4.264 4.340 0.002 0.000 0.235 142 R C 2.008 178.257 176.300 -0.084 0.000 1.131 142 R CA 1.480 57.569 56.100 -0.019 0.000 0.960 142 R CB -0.614 29.702 30.300 0.025 0.000 0.856 142 R HN 0.388 nan 8.270 nan 0.000 0.436 143 V N 1.202 121.076 119.914 -0.067 0.000 2.407 143 V HA -0.228 3.893 4.120 0.002 0.000 0.248 143 V C 2.473 178.518 176.094 -0.083 0.000 1.055 143 V CA 1.851 64.104 62.300 -0.077 0.000 1.049 143 V CB -0.659 31.121 31.823 -0.072 0.000 0.662 143 V HN 0.391 nan 8.190 nan 0.000 0.455 144 A N -0.115 122.659 122.820 -0.077 0.000 1.877 144 A HA -0.172 4.150 4.320 0.002 0.000 0.216 144 A C 2.402 179.930 177.584 -0.093 0.000 1.186 144 A CA 2.199 54.195 52.037 -0.069 0.000 0.620 144 A CB -0.721 18.244 19.000 -0.058 0.000 0.822 144 A HN 0.330 nan 8.150 nan 0.000 0.443 145 V N -0.045 119.780 119.914 -0.148 0.000 2.295 145 V HA -0.178 3.944 4.120 0.002 0.000 0.246 145 V C 2.840 178.801 176.094 -0.223 0.000 1.049 145 V CA 1.973 64.126 62.300 -0.243 0.000 1.024 145 V CB -1.506 30.008 31.823 -0.515 0.000 0.648 145 V HN 0.625 nan 8.190 nan 0.000 0.447 146 G N -0.353 108.328 108.800 -0.199 0.000 2.442 146 G HA2 -0.251 3.711 3.960 0.002 0.000 0.219 146 G HA3 -0.251 3.711 3.960 0.002 0.000 0.219 146 G C 1.777 176.631 174.900 -0.078 0.000 1.141 146 G CA 1.138 46.155 45.100 -0.139 0.000 0.763 146 G HN 0.616 nan 8.290 nan 0.000 0.554 147 A N 0.198 122.981 122.820 -0.062 0.000 1.908 147 A HA -0.001 4.321 4.320 0.002 0.000 0.218 147 A C 2.620 180.204 177.584 -0.001 0.000 1.181 147 A CA 2.030 54.055 52.037 -0.021 0.000 0.627 147 A CB -0.700 18.293 19.000 -0.012 0.000 0.818 147 A HN 0.303 nan 8.150 nan 0.000 0.445 148 V N -0.885 119.018 119.914 -0.019 0.000 2.343 148 V HA -0.321 3.800 4.120 0.002 0.000 0.247 148 V C 2.624 178.746 176.094 0.047 0.000 1.051 148 V CA 2.002 64.306 62.300 0.007 0.000 1.036 148 V CB -1.184 30.625 31.823 -0.024 0.000 0.654 148 V HN 0.716 nan 8.190 nan 0.000 0.451 149 C N -0.327 118.981 119.300 0.014 0.000 2.425 149 C HA -0.122 4.340 4.460 0.002 0.000 0.277 149 C C 2.752 177.824 174.990 0.137 0.000 1.280 149 C CA 0.771 59.836 59.018 0.079 0.000 1.744 149 C CB -0.953 26.785 27.740 -0.003 0.000 1.989 149 C HN 0.539 nan 8.230 nan 0.000 0.491 150 K N 1.026 121.462 120.400 0.059 0.000 2.026 150 K HA -0.181 4.140 4.320 0.002 0.000 0.208 150 K C 2.121 178.756 176.600 0.060 0.000 1.048 150 K CA 1.403 57.715 56.287 0.041 0.000 0.929 150 K CB -0.217 32.290 32.500 0.011 0.000 0.713 150 K HN 0.226 nan 8.250 nan 0.000 0.439 151 K N 1.154 121.598 120.400 0.074 0.000 2.063 151 K HA -0.178 4.143 4.320 0.002 0.000 0.208 151 K C 1.810 178.472 176.600 0.103 0.000 1.048 151 K CA 1.292 57.619 56.287 0.067 0.000 0.928 151 K CB -0.551 31.989 32.500 0.067 0.000 0.713 151 K HN 0.064 nan 8.250 nan 0.000 0.442 152 F N 0.522 120.489 119.950 0.027 0.000 2.069 152 F HA -0.178 4.350 4.527 0.002 0.000 0.298 152 F C 1.513 177.418 175.800 0.175 0.000 1.113 152 F CA 1.362 59.411 58.000 0.082 0.000 1.214 152 F CB -0.559 38.487 39.000 0.077 0.000 0.978 152 F HN 0.006 nan 8.300 nan 0.000 0.474 153 L N 0.802 122.010 121.223 -0.025 0.000 2.046 153 L HA -0.204 4.137 4.340 0.002 0.000 0.208 153 L C 2.910 179.753 176.870 -0.045 0.000 1.077 153 L CA 2.066 56.848 54.840 -0.096 0.000 0.747 153 L CB -1.861 40.180 42.059 -0.030 0.000 0.896 153 L HN 0.431 nan 8.230 nan 0.000 0.432 154 S N -1.239 114.430 115.700 -0.053 0.000 2.400 154 S HA -0.200 4.271 4.470 0.002 0.000 0.232 154 S C 1.709 176.216 174.600 -0.156 0.000 1.025 154 S CA 1.006 59.163 58.200 -0.071 0.000 0.993 154 S CB -0.472 62.700 63.200 -0.047 0.000 0.808 154 S HN 0.434 nan 8.310 nan 0.000 0.478 155 E N 0.837 120.875 120.200 -0.271 0.000 2.331 155 E HA -0.044 4.307 4.350 0.002 0.000 0.199 155 E C 0.697 176.840 176.600 -0.762 0.000 1.008 155 E CA 0.816 56.906 56.400 -0.517 0.000 0.843 155 E CB -0.334 28.947 29.700 -0.699 0.000 0.761 155 E HN 0.808 nan 8.360 nan 0.000 0.507 156 F N -0.954 118.724 119.950 -0.453 0.000 2.653 156 F HA 0.324 4.852 4.527 0.002 0.000 0.304 156 F C 1.609 177.222 175.800 -0.311 0.000 1.092 156 F CA 0.315 57.955 58.000 -0.600 0.000 1.279 156 F CB 0.665 38.994 39.000 -1.119 0.000 1.044 156 F HN 0.018 nan 8.300 nan 0.000 0.564 157 G N 1.008 109.769 108.800 -0.065 0.000 2.179 157 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 157 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 157 G C 0.299 175.214 174.900 0.025 0.000 0.977 157 G CA -0.183 44.916 45.100 -0.001 0.000 0.641 157 G HN 0.310 nan 8.290 nan 0.000 0.533 158 I N 0.886 121.462 120.570 0.011 0.000 2.471 158 I HA 0.387 4.559 4.170 0.002 0.000 0.286 158 I C 0.444 176.562 176.117 0.003 0.000 1.079 158 I CA -0.248 61.061 61.300 0.016 0.000 1.398 158 I CB 1.236 39.224 38.000 -0.019 0.000 1.403 158 I HN 0.049 nan 8.210 nan 0.000 0.530 159 K N 7.659 128.072 120.400 0.022 0.000 2.292 159 K HA 0.559 4.881 4.320 0.002 0.000 0.257 159 K C -1.246 175.319 176.600 -0.058 0.000 0.940 159 K CA -0.429 55.858 56.287 -0.001 0.000 0.811 159 K CB 0.972 33.500 32.500 0.047 0.000 1.120 159 K HN 0.335 nan 8.250 nan 0.000 0.428 160 I N 3.034 123.500 120.570 -0.173 0.000 2.441 160 I HA 0.676 4.848 4.170 0.002 0.000 0.295 160 I C 0.521 176.246 176.117 -0.653 0.000 0.994 160 I CA -0.529 60.564 61.300 -0.346 0.000 1.144 160 I CB 1.015 38.879 38.000 -0.227 0.000 1.314 160 I HN 0.814 nan 8.210 nan 0.000 0.445 161 G N 3.260 111.336 108.800 -1.206 0.000 2.645 161 G HA2 0.778 4.739 3.960 0.002 0.000 0.292 161 G HA3 0.778 4.739 3.960 0.002 0.000 0.292 161 G C -1.351 172.914 174.900 -1.058 0.000 1.415 161 G CA -0.303 43.942 45.100 -1.426 0.000 0.785 161 G HN 0.800 nan 8.290 nan 0.000 0.483 162 S N -1.671 113.945 115.700 -0.141 0.000 2.643 162 S HA 0.850 5.321 4.470 0.002 0.000 0.266 162 S C -1.422 173.368 174.600 0.317 0.000 1.130 162 S CA -0.689 57.510 58.200 -0.001 0.000 0.817 162 S CB 1.324 64.487 63.200 -0.062 0.000 1.107 162 S HN 2.150 nan 8.310 nan 0.000 0.471 163 F N -1.682 118.442 119.950 0.290 0.000 2.708 163 F HA 0.701 5.229 4.527 0.002 0.000 0.309 163 F C -1.353 174.555 175.800 0.180 0.000 1.120 163 F CA -1.418 56.688 58.000 0.178 0.000 0.978 163 F CB 0.634 39.732 39.000 0.163 0.000 1.283 163 F HN 0.491 nan 8.300 nan 0.000 0.439 164 V N 2.418 122.504 119.914 0.285 0.000 2.614 164 V HA 0.283 4.404 4.120 0.002 0.000 0.291 164 V C 0.867 177.117 176.094 0.260 0.000 1.049 164 V CA 0.252 62.687 62.300 0.225 0.000 1.038 164 V CB 1.228 33.099 31.823 0.080 0.000 0.980 164 V HN 0.948 nan 8.190 nan 0.000 0.481 165 V N 1.110 121.180 119.914 0.260 0.000 3.645 165 V HA 0.440 4.561 4.120 0.002 0.000 0.275 165 V C 0.451 176.666 176.094 0.202 0.000 1.356 165 V CA 0.635 63.084 62.300 0.249 0.000 1.051 165 V CB 0.167 32.172 31.823 0.302 0.000 0.828 165 V HN 0.891 nan 8.190 nan 0.000 0.441 166 S N -0.272 115.547 115.700 0.197 0.000 2.558 166 S HA 0.765 5.236 4.470 0.002 0.000 0.277 166 S C -1.383 173.355 174.600 0.230 0.000 1.143 166 S CA -0.664 57.670 58.200 0.223 0.000 0.865 166 S CB 1.820 65.116 63.200 0.160 0.000 1.102 166 S HN 0.275 nan 8.310 nan 0.000 0.454 167 I N 2.594 123.338 120.570 0.289 0.000 2.500 167 I HA 0.620 4.791 4.170 0.002 0.000 0.286 167 I C 0.964 177.248 176.117 0.278 0.000 1.063 167 I CA 0.104 61.576 61.300 0.287 0.000 1.062 167 I CB 1.168 39.397 38.000 0.381 0.000 1.223 167 I HN 1.339 nan 8.210 nan 0.000 0.435 168 G N 5.433 114.379 108.800 0.244 0.000 2.574 168 G HA2 -0.261 3.700 3.960 0.002 0.000 0.286 168 G HA3 -0.261 3.700 3.960 0.002 0.000 0.286 168 G C 0.506 175.498 174.900 0.153 0.000 1.212 168 G CA -0.005 45.252 45.100 0.262 0.000 0.979 168 G HN 0.550 nan 8.290 nan 0.000 0.557 169 Q N 0.677 120.561 119.800 0.139 0.000 2.403 169 Q HA 0.129 4.471 4.340 0.002 0.000 0.203 169 Q C 1.239 177.120 176.000 -0.200 0.000 0.932 169 Q CA 0.609 56.406 55.803 -0.010 0.000 0.945 169 Q CB 0.256 29.019 28.738 0.042 0.000 1.045 169 Q HN 0.537 nan 8.270 nan 0.000 0.511 170 K N 1.750 121.914 120.400 -0.394 0.000 2.262 170 K HA 0.154 4.475 4.320 0.002 0.000 0.282 170 K C -0.535 176.007 176.600 -0.096 0.000 1.066 170 K CA 0.074 56.071 56.287 -0.483 0.000 0.901 170 K CB 0.567 32.436 32.500 -1.052 0.000 1.089 170 K HN -0.009 nan 8.250 nan 0.000 0.476 171 E N 2.055 122.231 120.200 -0.040 0.000 2.235 171 E HA 0.212 4.564 4.350 0.002 0.000 0.265 171 E C -0.786 175.916 176.600 0.169 0.000 0.940 171 E CA -1.086 55.381 56.400 0.112 0.000 0.819 171 E CB 2.160 31.895 29.700 0.058 0.000 1.206 171 E HN 0.197 nan 8.360 nan 0.000 0.409 172 V N 3.819 123.857 119.914 0.206 0.000 2.276 172 V HA -0.036 4.085 4.120 0.002 0.000 0.249 172 V C 1.211 177.316 176.094 0.018 0.000 1.160 172 V CA 0.088 62.470 62.300 0.138 0.000 1.042 172 V CB -0.149 31.751 31.823 0.129 0.000 1.224 172 V HN 0.633 nan 8.190 nan 0.000 0.496 173 E N 2.855 123.036 120.200 -0.032 0.000 2.147 173 E HA -0.274 4.078 4.350 0.002 0.000 0.199 173 E C 1.814 178.366 176.600 -0.081 0.000 1.005 173 E CA 1.527 57.894 56.400 -0.055 0.000 0.810 173 E CB 0.207 29.860 29.700 -0.078 0.000 0.736 173 E HN 0.801 nan 8.360 nan 0.000 0.460 174 E N 0.320 120.410 120.200 -0.184 0.000 2.118 174 E HA -0.141 4.210 4.350 0.002 0.000 0.195 174 E C 1.509 178.072 176.600 -0.062 0.000 0.992 174 E CA 0.562 56.848 56.400 -0.190 0.000 0.804 174 E CB -0.113 29.305 29.700 -0.471 0.000 0.741 174 E HN 0.084 nan 8.360 nan 0.000 0.458 175 L N 0.550 121.747 121.223 -0.043 0.000 2.645 175 L HA 0.075 4.417 4.340 0.002 0.000 0.235 175 L C 1.648 178.636 176.870 0.196 0.000 1.150 175 L CA 0.692 55.561 54.840 0.048 0.000 0.911 175 L CB -0.505 41.568 42.059 0.023 0.000 1.077 175 L HN -0.067 nan 8.230 nan 0.000 0.438 176 K N 0.374 120.834 120.400 0.100 0.000 2.032 176 K HA -0.146 4.175 4.320 0.002 0.000 0.209 176 K C 0.711 177.354 176.600 0.072 0.000 1.048 176 K CA 0.958 57.292 56.287 0.078 0.000 0.927 176 K CB -0.082 32.438 32.500 0.034 0.000 0.712 176 K HN 0.179 nan 8.250 nan 0.000 0.441 177 D N 0.575 121.025 120.400 0.084 0.000 2.339 177 D HA 0.008 4.650 4.640 0.002 0.000 0.256 177 D C -0.262 176.042 176.300 0.007 0.000 1.214 177 D CA 0.070 54.092 54.000 0.038 0.000 0.877 177 D CB 0.769 41.604 40.800 0.058 0.000 1.111 177 D HN -0.062 nan 8.370 nan 0.000 0.478 178 K N 2.176 122.393 120.400 -0.305 0.000 2.504 178 K HA 0.010 4.332 4.320 0.002 0.000 0.199 178 K C 1.532 177.566 176.600 -0.943 0.000 1.028 178 K CA 0.034 55.712 56.287 -1.016 0.000 1.164 178 K CB -0.318 31.350 32.500 -1.387 0.000 0.877 178 K HN 0.442 nan 8.250 nan 0.000 0.508 179 S N 0.226 115.725 115.700 -0.336 0.000 2.419 179 S HA -0.213 4.259 4.470 0.002 0.000 0.233 179 S C 1.938 176.500 174.600 -0.063 0.000 1.016 179 S CA 0.817 58.935 58.200 -0.138 0.000 0.974 179 S CB -0.786 62.415 63.200 0.002 0.000 0.786 179 S HN 0.536 nan 8.310 nan 0.000 0.492 180 Y N -0.561 119.740 120.300 0.001 0.000 2.680 180 Y HA 0.294 4.846 4.550 0.002 0.000 0.303 180 Y C 1.467 177.514 175.900 0.245 0.000 1.166 180 Y CA -0.570 57.596 58.100 0.110 0.000 1.344 180 Y CB -0.940 37.642 38.460 0.203 0.000 1.002 180 Y HN 0.095 nan 8.280 nan 0.000 0.537 181 F N 1.471 121.256 119.950 -0.275 0.000 2.269 181 F HA 0.010 4.539 4.527 0.002 0.000 0.301 181 F C 2.252 178.030 175.800 -0.036 0.000 1.082 181 F CA 0.342 58.247 58.000 -0.158 0.000 1.360 181 F CB -0.935 37.961 39.000 -0.174 0.000 1.041 181 F HN 0.302 nan 8.300 nan 0.000 0.512 182 A N -0.965 121.959 122.820 0.173 0.000 2.379 182 A HA 0.075 4.397 4.320 0.002 0.000 0.236 182 A C 0.673 178.301 177.584 0.072 0.000 1.272 182 A CA 0.004 52.107 52.037 0.109 0.000 0.886 182 A CB -0.626 18.433 19.000 0.098 0.000 0.962 182 A HN 0.152 nan 8.150 nan 0.000 0.504 183 N N 0.382 119.132 118.700 0.083 0.000 2.626 183 N HA 0.283 5.024 4.740 0.002 0.000 0.242 183 N C -2.522 172.975 175.510 -0.023 0.000 1.005 183 N CA -1.750 51.318 53.050 0.030 0.000 0.905 183 N CB 1.655 40.169 38.487 0.044 0.000 1.128 183 N HN -0.123 nan 8.380 nan 0.000 0.512 184 P HA -0.090 nan 4.420 nan 0.000 0.216 184 P C 0.599 177.833 177.300 -0.110 0.000 1.150 184 P CA 1.259 64.316 63.100 -0.073 0.000 0.837 184 P CB 0.653 32.334 31.700 -0.033 0.000 0.786 185 E N -0.235 119.904 120.200 -0.102 0.000 2.047 185 E HA -0.145 4.206 4.350 0.002 0.000 0.191 185 E C 1.898 178.367 176.600 -0.219 0.000 0.987 185 E CA 1.265 57.591 56.400 -0.124 0.000 0.799 185 E CB -0.679 28.959 29.700 -0.103 0.000 0.752 185 E HN 0.212 nan 8.360 nan 0.000 0.449 186 K N 0.240 120.480 120.400 -0.267 0.000 2.009 186 K HA -0.121 4.201 4.320 0.002 0.000 0.210 186 K C 2.198 178.372 176.600 -0.710 0.000 1.049 186 K CA 1.191 57.154 56.287 -0.540 0.000 0.929 186 K CB -0.366 31.901 32.500 -0.388 0.000 0.714 186 K HN 0.069 nan 8.250 nan 0.000 0.440 187 L N 0.651 121.649 121.223 -0.376 0.000 2.013 187 L HA -0.247 4.094 4.340 0.002 0.000 0.212 187 L C 2.471 179.136 176.870 -0.341 0.000 1.073 187 L CA 0.790 55.390 54.840 -0.400 0.000 0.753 187 L CB -0.434 41.168 42.059 -0.762 0.000 0.890 187 L HN 0.202 nan 8.230 nan 0.000 0.432 188 L N -0.250 120.844 121.223 -0.215 0.000 2.046 188 L HA -0.198 4.144 4.340 0.002 0.000 0.208 188 L C 2.840 179.762 176.870 0.086 0.000 1.077 188 L CA 2.157 57.049 54.840 0.086 0.000 0.747 188 L CB -0.574 41.520 42.059 0.058 0.000 0.896 188 L HN 0.405 nan 8.230 nan 0.000 0.432 189 S N -1.746 113.877 115.700 -0.128 0.000 2.382 189 S HA -0.228 4.243 4.470 0.002 0.000 0.228 189 S C 2.061 176.588 174.600 -0.121 0.000 1.027 189 S CA 1.117 59.223 58.200 -0.158 0.000 0.991 189 S CB -1.025 62.004 63.200 -0.286 0.000 0.823 189 S HN 0.455 nan 8.310 nan 0.000 0.469 190 Y N 1.760 121.918 120.300 -0.237 0.000 2.181 190 Y HA -0.026 4.525 4.550 0.002 0.000 0.288 190 Y C 2.723 178.543 175.900 -0.133 0.000 1.146 190 Y CA 0.858 58.680 58.100 -0.464 0.000 1.164 190 Y CB -1.567 36.271 38.460 -1.037 0.000 0.982 190 Y HN 0.555 nan 8.280 nan 0.000 0.515 191 H N 0.244 119.499 119.070 0.308 0.000 2.293 191 H HA -0.110 4.448 4.556 0.002 0.000 0.300 191 H C 1.974 177.405 175.328 0.173 0.000 1.082 191 H CA 2.127 58.416 56.048 0.401 0.000 1.308 191 H CB 0.117 30.202 29.762 0.537 0.000 1.375 191 H HN 0.089 nan 8.280 nan 0.000 0.495 192 E N 0.984 121.230 120.200 0.076 0.000 2.058 192 E HA -0.178 4.173 4.350 0.002 0.000 0.194 192 E C 2.207 178.749 176.600 -0.096 0.000 0.997 192 E CA 1.372 57.748 56.400 -0.040 0.000 0.801 192 E CB -0.223 29.490 29.700 0.022 0.000 0.746 192 E HN 0.568 nan 8.360 nan 0.000 0.450 193 K N 0.653 120.997 120.400 -0.094 0.000 2.097 193 K HA -0.044 4.277 4.320 0.002 0.000 0.206 193 K C 2.166 178.686 176.600 -0.133 0.000 1.049 193 K CA 1.110 57.319 56.287 -0.129 0.000 0.933 193 K CB -0.174 32.204 32.500 -0.204 0.000 0.717 193 K HN 0.077 nan 8.250 nan 0.000 0.442 194 A N 1.687 124.433 122.820 -0.124 0.000 1.940 194 A HA -0.193 4.128 4.320 0.002 0.000 0.219 194 A C 1.802 179.308 177.584 -0.130 0.000 1.176 194 A CA 1.454 53.433 52.037 -0.096 0.000 0.631 194 A CB -0.268 18.744 19.000 0.020 0.000 0.814 194 A HN 0.163 nan 8.150 nan 0.000 0.446 195 E N 0.436 120.526 120.200 -0.182 0.000 2.333 195 E HA -0.132 4.220 4.350 0.002 0.000 0.198 195 E C 0.540 177.082 176.600 -0.097 0.000 1.007 195 E CA 0.987 57.291 56.400 -0.159 0.000 0.845 195 E CB -0.235 29.360 29.700 -0.174 0.000 0.766 195 E HN 0.613 nan 8.360 nan 0.000 0.507 196 D N -0.205 120.143 120.400 -0.087 0.000 2.349 196 D HA 0.006 4.647 4.640 0.002 0.000 0.214 196 D C 0.463 176.729 176.300 -0.058 0.000 1.063 196 D CA 0.150 54.114 54.000 -0.060 0.000 0.847 196 D CB 0.411 41.181 40.800 -0.049 0.000 0.933 196 D HN -0.104 nan 8.370 nan 0.000 0.513 197 S N 0.322 115.975 115.700 -0.077 0.000 2.554 197 S HA 0.116 4.587 4.470 0.002 0.000 0.278 197 S C 1.073 175.621 174.600 -0.088 0.000 1.242 197 S CA -0.501 57.652 58.200 -0.078 0.000 1.051 197 S CB 1.555 64.694 63.200 -0.101 0.000 0.986 197 S HN -0.061 nan 8.310 nan 0.000 0.502 198 E N 2.950 123.105 120.200 -0.075 0.000 2.418 198 E HA 0.025 4.376 4.350 0.002 0.000 0.197 198 E C 0.525 177.032 176.600 -0.155 0.000 1.026 198 E CA 0.714 57.058 56.400 -0.093 0.000 0.862 198 E CB -0.020 29.655 29.700 -0.041 0.000 0.799 198 E HN 0.603 nan 8.360 nan 0.000 0.518 199 L N -0.120 121.016 121.223 -0.145 0.000 3.069 199 L HA 0.283 4.624 4.340 0.002 0.000 0.271 199 L C 0.032 176.809 176.870 -0.155 0.000 1.201 199 L CA -0.380 54.361 54.840 -0.165 0.000 1.015 199 L CB 0.455 42.423 42.059 -0.153 0.000 1.371 199 L HN -0.069 nan 8.230 nan 0.000 0.574 200 R N 1.352 121.771 120.500 -0.135 0.000 3.525 200 R HA -0.170 4.171 4.340 0.002 0.000 0.276 200 R C 0.067 176.336 176.300 -0.053 0.000 1.116 200 R CA 0.836 56.881 56.100 -0.091 0.000 0.745 200 R CB -2.197 28.053 30.300 -0.083 0.000 1.185 200 R HN 0.563 nan 8.270 nan 0.000 0.454 201 I N -3.209 117.286 120.570 -0.125 0.000 2.499 201 I HA 0.326 4.497 4.170 0.002 0.000 0.296 201 I C -1.563 174.468 176.117 -0.144 0.000 0.992 201 I CA -2.660 58.557 61.300 -0.138 0.000 1.297 201 I CB 1.260 39.060 38.000 -0.334 0.000 1.410 201 I HN -0.277 nan 8.210 nan 0.000 0.507 202 P HA 0.027 nan 4.420 nan 0.000 0.239 202 P C -0.665 176.107 177.300 -0.879 0.000 1.184 202 P CA 1.184 63.929 63.100 -0.592 0.000 0.760 202 P CB -0.226 30.840 31.700 -1.057 0.000 0.884 203 F N -2.015 117.842 119.950 -0.155 0.000 2.809 203 F HA 0.338 4.866 4.527 0.002 0.000 0.369 203 F C -1.838 173.919 175.800 -0.072 0.000 1.225 203 F CA -2.256 55.687 58.000 -0.095 0.000 1.201 203 F CB 1.342 40.293 39.000 -0.081 0.000 1.527 203 F HN -0.175 nan 8.300 nan 0.000 0.565 204 P HA -0.265 nan 4.420 nan 0.000 0.218 204 P C 1.604 178.939 177.300 0.057 0.000 1.150 204 P CA 1.582 64.691 63.100 0.015 0.000 0.841 204 P CB 0.211 31.904 31.700 -0.011 0.000 0.784 205 E N 0.556 120.812 120.200 0.093 0.000 2.409 205 E HA -0.172 4.180 4.350 0.002 0.000 0.198 205 E C 0.995 177.659 176.600 0.107 0.000 1.024 205 E CA 1.197 57.650 56.400 0.089 0.000 0.861 205 E CB -0.632 29.121 29.700 0.088 0.000 0.788 205 E HN 0.325 nan 8.360 nan 0.000 0.521 206 K N 0.521 121.008 120.400 0.145 0.000 2.374 206 K HA 0.056 4.377 4.320 0.002 0.000 0.196 206 K C 0.866 177.635 176.600 0.282 0.000 1.023 206 K CA 0.262 56.680 56.287 0.219 0.000 1.103 206 K CB 0.375 33.055 32.500 0.300 0.000 0.848 206 K HN -0.052 nan 8.250 nan 0.000 0.528 207 D N 2.076 122.567 120.400 0.150 0.000 2.133 207 D HA -0.182 4.459 4.640 0.002 0.000 0.195 207 D C 1.726 178.134 176.300 0.180 0.000 0.997 207 D CA 1.252 55.329 54.000 0.129 0.000 0.840 207 D CB 0.141 40.974 40.800 0.056 0.000 0.947 207 D HN 0.134 nan 8.370 nan 0.000 0.452 208 E N 0.493 120.777 120.200 0.139 0.000 2.072 208 E HA -0.166 4.186 4.350 0.002 0.000 0.191 208 E C 2.007 178.686 176.600 0.132 0.000 0.985 208 E CA 0.506 56.976 56.400 0.117 0.000 0.801 208 E CB -0.249 29.499 29.700 0.080 0.000 0.750 208 E HN 0.521 nan 8.360 nan 0.000 0.452 209 E N -0.443 119.842 120.200 0.143 0.000 2.110 209 E HA -0.170 4.182 4.350 0.002 0.000 0.193 209 E C 1.762 178.397 176.600 0.058 0.000 0.988 209 E CA 0.794 57.240 56.400 0.076 0.000 0.804 209 E CB -0.050 29.675 29.700 0.042 0.000 0.745 209 E HN 0.132 nan 8.360 nan 0.000 0.458 210 F N 0.787 120.777 119.950 0.066 0.000 2.149 210 F HA 0.043 4.571 4.527 0.002 0.000 0.294 210 F C 2.391 178.283 175.800 0.152 0.000 1.095 210 F CA 0.939 59.003 58.000 0.107 0.000 1.276 210 F CB -0.081 38.965 39.000 0.076 0.000 1.023 210 F HN -0.134 nan 8.300 nan 0.000 0.480 211 K N -0.348 120.225 120.400 0.289 0.000 2.103 211 K HA -0.157 4.164 4.320 0.002 0.000 0.207 211 K C 1.958 178.643 176.600 0.141 0.000 1.048 211 K CA 1.884 58.283 56.287 0.186 0.000 0.930 211 K CB -0.389 32.192 32.500 0.135 0.000 0.716 211 K HN 0.170 nan 8.250 nan 0.000 0.444 212 T N -0.076 114.555 114.554 0.128 0.000 2.746 212 T HA -0.187 4.164 4.350 0.002 0.000 0.267 212 T C 1.457 176.214 174.700 0.094 0.000 1.039 212 T CA 1.298 63.452 62.100 0.089 0.000 1.142 212 T CB -0.346 68.565 68.868 0.072 0.000 0.866 212 T HN 0.337 nan 8.240 nan 0.000 0.444 213 Y N 1.401 121.698 120.300 -0.005 0.000 2.145 213 Y HA -0.086 4.466 4.550 0.002 0.000 0.286 213 Y C 2.019 177.928 175.900 0.014 0.000 1.145 213 Y CA 1.137 59.222 58.100 -0.025 0.000 1.148 213 Y CB -0.312 38.090 38.460 -0.096 0.000 0.981 213 Y HN 0.146 nan 8.280 nan 0.000 0.507 214 I N 0.211 120.800 120.570 0.032 0.000 2.163 214 I HA -0.306 3.865 4.170 0.002 0.000 0.240 214 I C 1.865 177.943 176.117 -0.064 0.000 1.081 214 I CA 1.618 62.896 61.300 -0.037 0.000 1.353 214 I CB -0.534 37.536 38.000 0.116 0.000 1.054 214 I HN 0.211 nan 8.210 nan 0.000 0.407 215 D N 0.635 121.032 120.400 -0.004 0.000 2.149 215 D HA -0.231 4.410 4.640 0.002 0.000 0.198 215 D C 1.985 178.258 176.300 -0.045 0.000 0.990 215 D CA 1.183 55.180 54.000 -0.006 0.000 0.839 215 D CB -0.249 40.563 40.800 0.019 0.000 0.948 215 D HN 0.404 nan 8.370 nan 0.000 0.460 216 E N 0.185 120.339 120.200 -0.077 0.000 2.031 216 E HA -0.140 4.212 4.350 0.002 0.000 0.193 216 E C 2.068 178.584 176.600 -0.139 0.000 0.994 216 E CA 0.884 57.225 56.400 -0.098 0.000 0.800 216 E CB 0.160 29.797 29.700 -0.105 0.000 0.752 216 E HN 0.017 nan 8.360 nan 0.000 0.447 217 V N 1.211 120.978 119.914 -0.245 0.000 2.490 217 V HA -0.222 3.900 4.120 0.002 0.000 0.250 217 V C 2.350 178.375 176.094 -0.116 0.000 1.061 217 V CA 1.841 64.008 62.300 -0.222 0.000 1.064 217 V CB -0.432 31.191 31.823 -0.333 0.000 0.670 217 V HN 0.223 nan 8.190 nan 0.000 0.461 218 K N 0.001 120.348 120.400 -0.089 0.000 2.288 218 K HA -0.156 4.165 4.320 0.002 0.000 0.201 218 K C 2.227 178.807 176.600 -0.033 0.000 1.048 218 K CA 0.762 57.023 56.287 -0.043 0.000 0.956 218 K CB -0.042 32.446 32.500 -0.020 0.000 0.746 218 K HN 0.412 nan 8.250 nan 0.000 0.461 219 E N 1.682 121.858 120.200 -0.041 0.000 2.110 219 E HA -0.144 4.207 4.350 0.002 0.000 0.193 219 E C -0.115 176.470 176.600 -0.026 0.000 0.988 219 E CA 1.225 57.608 56.400 -0.028 0.000 0.804 219 E CB 0.218 29.900 29.700 -0.030 0.000 0.745 219 E HN 0.267 nan 8.360 nan 0.000 0.458 220 K N -1.059 119.320 120.400 -0.035 0.000 2.127 220 K HA 0.349 4.670 4.320 0.002 0.000 0.240 220 K C 0.543 177.129 176.600 -0.023 0.000 1.024 220 K CA 0.087 56.357 56.287 -0.028 0.000 0.918 220 K CB 0.676 33.155 32.500 -0.034 0.000 1.108 220 K HN 0.020 nan 8.250 nan 0.000 0.485 221 G N 1.358 110.148 108.800 -0.016 0.000 3.343 221 G HA2 0.094 4.055 3.960 0.002 0.000 0.264 221 G HA3 0.094 4.055 3.960 0.002 0.000 0.264 221 G C -0.538 174.356 174.900 -0.010 0.000 0.884 221 G CA 0.193 45.287 45.100 -0.010 0.000 1.916 221 G HN 0.322 nan 8.290 nan 0.000 0.618 222 E N 0.237 120.427 120.200 -0.017 0.000 2.343 222 E HA 0.631 4.982 4.350 0.002 0.000 0.270 222 E C -0.268 176.326 176.600 -0.011 0.000 0.895 222 E CA -0.587 55.804 56.400 -0.016 0.000 0.767 222 E CB 1.842 31.524 29.700 -0.029 0.000 1.248 222 E HN 0.274 nan 8.360 nan 0.000 0.440 223 S N 2.357 118.060 115.700 0.004 0.000 2.648 223 S HA 0.780 5.252 4.470 0.002 0.000 0.305 223 S C -0.975 173.644 174.600 0.031 0.000 1.094 223 S CA -0.906 57.306 58.200 0.020 0.000 0.983 223 S CB 0.872 64.090 63.200 0.029 0.000 1.101 223 S HN 0.314 nan 8.310 nan 0.000 0.514 224 L N 1.193 122.448 121.223 0.053 0.000 2.370 224 L HA 0.749 5.090 4.340 0.002 0.000 0.266 224 L C 0.817 177.745 176.870 0.097 0.000 1.002 224 L CA -0.300 54.590 54.840 0.084 0.000 0.818 224 L CB 1.420 43.549 42.059 0.116 0.000 1.325 224 L HN 1.073 nan 8.230 nan 0.000 0.418 225 G N -0.208 108.657 108.800 0.107 0.000 2.671 225 G HA2 0.819 4.781 3.960 0.002 0.000 0.275 225 G HA3 0.819 4.781 3.960 0.002 0.000 0.275 225 G C -0.572 174.410 174.900 0.137 0.000 1.368 225 G CA -0.177 44.988 45.100 0.109 0.000 1.044 225 G HN 0.906 nan 8.290 nan 0.000 0.543 226 G N -2.854 106.032 108.800 0.144 0.000 2.506 226 G HA2 0.541 4.502 3.960 0.002 0.000 0.292 226 G HA3 0.541 4.502 3.960 0.002 0.000 0.292 226 G C -2.129 172.876 174.900 0.176 0.000 1.425 226 G CA -0.283 44.919 45.100 0.170 0.000 0.788 226 G HN 1.077 nan 8.290 nan 0.000 0.490 227 V N 0.542 120.565 119.914 0.182 0.000 2.638 227 V HA 0.773 4.894 4.120 0.002 0.000 0.306 227 V C -0.759 175.457 176.094 0.204 0.000 1.052 227 V CA -0.666 61.705 62.300 0.118 0.000 0.885 227 V CB 1.057 32.919 31.823 0.065 0.000 0.999 227 V HN 0.936 nan 8.190 nan 0.000 0.424 228 F N 1.129 121.099 119.950 0.034 0.000 2.611 228 F HA 0.880 5.408 4.527 0.002 0.000 0.324 228 F C -0.316 175.450 175.800 -0.057 0.000 1.061 228 F CA -1.210 56.786 58.000 -0.008 0.000 0.954 228 F CB 1.553 40.534 39.000 -0.033 0.000 1.301 228 F HN 0.404 nan 8.300 nan 0.000 0.482 229 E N 1.152 121.331 120.200 -0.034 0.000 2.210 229 E HA 0.581 4.932 4.350 0.002 0.000 0.266 229 E C -1.610 174.882 176.600 -0.180 0.000 0.883 229 E CA -1.202 55.092 56.400 -0.176 0.000 0.761 229 E CB 3.056 32.654 29.700 -0.171 0.000 1.156 229 E HN 0.603 nan 8.360 nan 0.000 0.412 230 V N 4.421 124.297 119.914 -0.064 0.000 2.680 230 V HA 0.745 4.866 4.120 0.002 0.000 0.309 230 V C -1.556 174.529 176.094 -0.015 0.000 1.052 230 V CA -0.492 61.768 62.300 -0.066 0.000 0.908 230 V CB 0.946 32.773 31.823 0.007 0.000 1.001 230 V HN 0.638 nan 8.190 nan 0.000 0.431 231 F N 3.923 123.830 119.950 -0.071 0.000 2.643 231 F HA 0.996 5.525 4.527 0.002 0.000 0.314 231 F C -0.518 175.259 175.800 -0.038 0.000 1.096 231 F CA -0.836 57.134 58.000 -0.050 0.000 0.953 231 F CB 1.619 40.624 39.000 0.009 0.000 1.345 231 F HN 0.718 nan 8.300 nan 0.000 0.468 232 A N 2.701 125.644 122.820 0.206 0.000 2.381 232 A HA 0.768 5.090 4.320 0.002 0.000 0.299 232 A C -1.600 176.104 177.584 0.201 0.000 1.049 232 A CA -0.702 51.402 52.037 0.112 0.000 0.715 232 A CB 0.962 19.979 19.000 0.028 0.000 1.222 232 A HN 0.836 nan 8.150 nan 0.000 0.428 233 L N 1.981 123.326 121.223 0.203 0.000 2.334 233 L HA 0.486 4.827 4.340 0.002 0.000 0.275 233 L C 0.204 177.138 176.870 0.106 0.000 1.036 233 L CA -0.940 53.997 54.840 0.161 0.000 0.807 233 L CB 1.014 43.180 42.059 0.178 0.000 1.231 233 L HN 0.857 nan 8.230 nan 0.000 0.438 234 N N -0.289 118.468 118.700 0.094 0.000 2.776 234 N HA -0.142 4.599 4.740 0.002 0.000 0.250 234 N C -0.555 175.033 175.510 0.130 0.000 1.112 234 N CA 0.358 53.470 53.050 0.103 0.000 0.733 234 N CB -1.450 37.100 38.487 0.105 0.000 1.097 234 N HN 0.266 nan 8.380 nan 0.000 0.558 235 V N 1.476 121.454 119.914 0.106 0.000 2.530 235 V HA 0.255 4.376 4.120 0.002 0.000 0.282 235 V C -1.590 174.577 176.094 0.122 0.000 1.048 235 V CA -0.897 61.468 62.300 0.108 0.000 0.997 235 V CB 1.041 32.904 31.823 0.068 0.000 0.987 235 V HN -0.028 nan 8.190 nan 0.000 0.477 236 P HA 0.259 nan 4.420 nan 0.000 0.274 236 P C -2.580 174.800 177.300 0.134 0.000 1.231 236 P CA -1.328 61.862 63.100 0.149 0.000 0.790 236 P CB 0.079 31.910 31.700 0.218 0.000 0.951 237 P HA 0.138 nan 4.420 nan 0.000 0.277 237 P C 0.537 177.928 177.300 0.150 0.000 1.240 237 P CA 0.238 63.382 63.100 0.074 0.000 0.798 237 P CB 0.709 32.417 31.700 0.015 0.000 0.979 238 G N -0.122 108.734 108.800 0.093 0.000 2.201 238 G HA2 -0.176 3.785 3.960 0.002 0.000 0.212 238 G HA3 -0.176 3.785 3.960 0.002 0.000 0.212 238 G C -0.324 174.594 174.900 0.029 0.000 0.994 238 G CA -0.446 44.721 45.100 0.112 0.000 0.644 238 G HN 0.437 nan 8.290 nan 0.000 0.508 239 L N 1.578 122.811 121.223 0.017 0.000 2.380 239 L HA 0.630 4.972 4.340 0.002 0.000 0.273 239 L C 1.313 178.174 176.870 -0.015 0.000 1.138 239 L CA 1.523 56.349 54.840 -0.024 0.000 0.832 239 L CB 0.675 42.724 42.059 -0.017 0.000 1.124 239 L HN 1.632 nan 8.230 nan 0.000 0.454 240 G N 2.158 110.939 108.800 -0.031 0.000 0.000 240 G HA2 0.081 4.043 3.960 0.002 0.000 0.000 240 G HA3 0.081 4.043 3.960 0.002 0.000 0.000 240 G C -0.647 174.251 174.900 -0.004 0.000 0.000 240 G CA -0.237 44.849 45.100 -0.023 0.000 0.000 240 G HN 0.903 nan 8.290 nan 0.000 0.000 241 S N -1.686 114.016 115.700 0.004 0.000 2.547 241 S HA 0.618 5.089 4.470 0.002 0.000 0.270 241 S C 0.702 175.340 174.600 0.062 0.000 1.150 241 S CA 0.543 58.770 58.200 0.045 0.000 0.850 241 S CB 1.105 64.293 63.200 -0.020 0.000 1.118 241 S HN 1.858 nan 8.310 nan 0.000 0.461 242 H N 3.476 122.538 119.070 -0.014 0.000 2.553 242 H HA 0.188 4.745 4.556 0.002 0.000 0.265 242 H C 1.774 177.109 175.328 0.011 0.000 0.964 242 H CA 0.866 56.915 56.048 0.002 0.000 1.156 242 H CB -0.597 29.168 29.762 0.005 0.000 1.411 242 H HN 0.686 nan 8.280 nan 0.000 0.558 243 I N -1.078 119.144 120.570 -0.579 0.000 2.567 243 I HA -0.055 4.116 4.170 0.002 0.000 0.257 243 I C 0.104 176.123 176.117 -0.163 0.000 1.184 243 I CA 1.022 62.062 61.300 -0.433 0.000 1.451 243 I CB 0.011 37.813 38.000 -0.330 0.000 1.089 243 I HN 0.054 nan 8.210 nan 0.000 0.441 244 Q N 0.555 120.292 119.800 -0.106 0.000 2.309 244 Q HA 0.153 4.494 4.340 0.002 0.000 0.273 244 Q C 0.166 176.137 176.000 -0.049 0.000 1.040 244 Q CA -0.820 54.963 55.803 -0.034 0.000 0.834 244 Q CB 1.000 29.686 28.738 -0.086 0.000 1.345 244 Q HN 0.371 nan 8.270 nan 0.000 0.414 245 W N 4.210 125.498 121.300 -0.020 0.000 2.290 245 W HA -0.228 4.434 4.660 0.002 0.000 0.311 245 W C 0.496 177.011 176.519 -0.006 0.000 1.238 245 W CA 2.346 59.686 57.345 -0.008 0.000 1.255 245 W CB -0.664 28.792 29.460 -0.006 0.000 1.145 245 W HN 0.812 nan 8.180 nan 0.000 0.506 246 D N 0.354 119.930 120.400 -1.373 0.000 2.363 246 D HA -0.101 4.540 4.640 0.002 0.000 0.226 246 D C 1.755 177.735 176.300 -0.533 0.000 1.020 246 D CA 0.459 53.710 54.000 -1.248 0.000 0.892 246 D CB -0.639 39.238 40.800 -1.540 0.000 0.900 246 D HN 0.319 nan 8.370 nan 0.000 0.531 247 R N -0.221 120.073 120.500 -0.342 0.000 2.308 247 R HA 0.205 4.546 4.340 0.002 0.000 0.202 247 R C 0.470 176.704 176.300 -0.110 0.000 0.898 247 R CA -0.383 55.602 56.100 -0.191 0.000 1.046 247 R CB 0.574 30.784 30.300 -0.150 0.000 1.026 247 R HN -0.001 nan 8.270 nan 0.000 0.512 248 R N 1.166 121.614 120.500 -0.087 0.000 2.484 248 R HA -0.038 4.304 4.340 0.002 0.000 0.293 248 R C 1.159 177.443 176.300 -0.026 0.000 1.023 248 R CA -0.190 55.898 56.100 -0.020 0.000 1.037 248 R CB 0.403 30.717 30.300 0.024 0.000 0.951 248 R HN 0.016 nan 8.270 nan 0.000 0.418 249 I N 3.416 123.979 120.570 -0.013 0.000 2.264 249 I HA -0.296 3.875 4.170 0.002 0.000 0.248 249 I C 1.294 177.407 176.117 -0.007 0.000 1.111 249 I CA 1.877 63.168 61.300 -0.014 0.000 1.382 249 I CB -0.288 37.708 38.000 -0.008 0.000 1.060 249 I HN 0.716 nan 8.210 nan 0.000 0.418 250 D N -0.528 119.873 120.400 0.001 0.000 2.117 250 D HA -0.138 4.503 4.640 0.002 0.000 0.197 250 D C 2.249 178.557 176.300 0.013 0.000 0.987 250 D CA 1.323 55.326 54.000 0.004 0.000 0.829 250 D CB -1.340 39.465 40.800 0.008 0.000 0.961 250 D HN 0.356 nan 8.370 nan 0.000 0.460 251 G N 0.038 108.851 108.800 0.022 0.000 2.408 251 G HA2 -0.264 3.698 3.960 0.002 0.000 0.217 251 G HA3 -0.264 3.698 3.960 0.002 0.000 0.217 251 G C 1.778 176.688 174.900 0.016 0.000 1.150 251 G CA 0.502 45.625 45.100 0.039 0.000 0.776 251 G HN 0.203 nan 8.290 nan 0.000 0.542 252 R N -0.214 120.279 120.500 -0.011 0.000 2.092 252 R HA 0.140 4.482 4.340 0.002 0.000 0.231 252 R C 2.506 178.810 176.300 0.006 0.000 1.119 252 R CA 0.853 56.944 56.100 -0.014 0.000 0.970 252 R CB -0.300 29.982 30.300 -0.030 0.000 0.864 252 R HN 0.363 nan 8.270 nan 0.000 0.440 253 I N 0.376 120.949 120.570 0.005 0.000 2.252 253 I HA -0.214 3.958 4.170 0.002 0.000 0.245 253 I C 2.499 178.625 176.117 0.015 0.000 1.102 253 I CA 1.031 62.335 61.300 0.007 0.000 1.385 253 I CB -0.343 37.655 38.000 -0.004 0.000 1.064 253 I HN 0.204 nan 8.210 nan 0.000 0.414 254 A N 0.189 123.020 122.820 0.019 0.000 1.902 254 A HA -0.290 4.031 4.320 0.002 0.000 0.217 254 A C 2.303 179.910 177.584 0.039 0.000 1.181 254 A CA 1.920 53.974 52.037 0.028 0.000 0.623 254 A CB -0.694 18.328 19.000 0.036 0.000 0.818 254 A HN 0.510 nan 8.150 nan 0.000 0.443 255 Q N -0.148 119.677 119.800 0.042 0.000 2.016 255 Q HA 0.054 4.395 4.340 0.002 0.000 0.200 255 Q C 1.409 177.438 176.000 0.049 0.000 0.978 255 Q CA 0.873 56.705 55.803 0.048 0.000 0.833 255 Q CB -0.424 28.340 28.738 0.044 0.000 0.895 255 Q HN 0.635 nan 8.270 nan 0.000 0.427 260 I N 3.179 123.793 120.570 0.073 0.000 2.588 260 I HA 0.216 4.387 4.170 0.002 0.000 0.283 260 I C 0.452 176.613 176.117 0.072 0.000 1.119 260 I CA -0.235 61.112 61.300 0.079 0.000 1.419 260 I CB 0.531 38.598 38.000 0.112 0.000 1.394 260 I HN 0.239 nan 8.210 nan 0.000 0.562 261 Q N 4.668 124.503 119.800 0.058 0.000 2.304 261 Q HA 0.144 4.486 4.340 0.002 0.000 0.301 261 Q C 0.903 176.942 176.000 0.064 0.000 1.063 261 Q CA 1.114 56.948 55.803 0.051 0.000 0.947 261 Q CB 0.298 29.058 28.738 0.037 0.000 1.201 261 Q HN 0.829 nan 8.270 nan 0.000 0.389 262 A N 1.740 124.595 122.820 0.058 0.000 3.396 262 A HA -0.191 4.131 4.320 0.002 0.000 0.267 262 A C 0.105 177.733 177.584 0.073 0.000 1.139 262 A CA 0.633 52.707 52.037 0.063 0.000 1.115 262 A CB -1.756 17.284 19.000 0.067 0.000 1.133 262 A HN 0.518 nan 8.150 nan 0.000 0.920 263 I N 0.160 120.776 120.570 0.077 0.000 2.416 263 I HA 0.267 4.438 4.170 0.002 0.000 0.288 263 I C 1.183 177.327 176.117 0.047 0.000 1.051 263 I CA 0.364 61.707 61.300 0.072 0.000 1.375 263 I CB 1.156 39.205 38.000 0.082 0.000 1.407 263 I HN 0.158 nan 8.210 nan 0.000 0.516 264 K N 3.914 124.333 120.400 0.032 0.000 2.438 264 K HA 0.327 4.648 4.320 0.002 0.000 0.206 264 K C 0.427 177.037 176.600 0.017 0.000 1.081 264 K CA 0.051 56.353 56.287 0.024 0.000 1.053 264 K CB 1.803 34.314 32.500 0.018 0.000 0.908 264 K HN 0.779 nan 8.250 nan 0.000 0.556 265 G N 0.429 109.234 108.800 0.009 0.000 2.733 265 G HA2 0.539 4.500 3.960 0.002 0.000 0.297 265 G HA3 0.539 4.500 3.960 0.002 0.000 0.297 265 G C -1.495 173.411 174.900 0.011 0.000 1.422 265 G CA -0.339 44.773 45.100 0.020 0.000 0.942 265 G HN -0.135 nan 8.290 nan 0.000 0.510 266 V N 0.835 120.789 119.914 0.066 0.000 2.851 266 V HA 0.613 4.735 4.120 0.002 0.000 0.307 266 V C -0.733 175.408 176.094 0.078 0.000 1.129 266 V CA -0.869 61.447 62.300 0.027 0.000 0.932 266 V CB 2.037 33.867 31.823 0.011 0.000 1.024 266 V HN 0.869 nan 8.190 nan 0.000 0.426 267 E N 3.985 124.206 120.200 0.034 0.000 2.340 267 E HA 0.599 4.950 4.350 0.002 0.000 0.273 267 E C -1.586 175.001 176.600 -0.023 0.000 0.891 267 E CA -0.911 55.511 56.400 0.035 0.000 0.757 267 E CB 2.928 32.688 29.700 0.101 0.000 1.231 267 E HN 0.386 nan 8.360 nan 0.000 0.439 268 I N 2.675 123.224 120.570 -0.034 0.000 2.354 268 I HA 0.377 4.549 4.170 0.002 0.000 0.286 268 I C 0.948 177.030 176.117 -0.058 0.000 1.007 268 I CA 0.345 61.609 61.300 -0.060 0.000 1.167 268 I CB -0.015 37.959 38.000 -0.043 0.000 1.320 268 I HN 0.871 nan 8.210 nan 0.000 0.458 269 G N 6.179 114.898 108.800 -0.134 0.000 2.512 269 G HA2 -0.269 3.692 3.960 0.002 0.000 0.254 269 G HA3 -0.269 3.692 3.960 0.002 0.000 0.254 269 G C 0.870 175.868 174.900 0.163 0.000 1.199 269 G CA 0.021 45.077 45.100 -0.074 0.000 0.941 269 G HN 0.470 nan 8.290 nan 0.000 0.569 270 L N 1.831 123.207 121.223 0.255 0.000 2.079 270 L HA 0.133 4.474 4.340 0.002 0.000 0.210 270 L C 2.631 179.595 176.870 0.156 0.000 1.081 270 L CA 2.418 57.399 54.840 0.235 0.000 0.752 270 L CB -1.237 40.906 42.059 0.138 0.000 0.896 270 L HN 2.180 nan 8.230 nan 0.000 0.433 271 G N -0.553 108.296 108.800 0.081 0.000 2.531 271 G HA2 -0.391 3.570 3.960 0.002 0.000 0.274 271 G HA3 -0.391 3.570 3.960 0.002 0.000 0.274 271 G C 0.418 175.308 174.900 -0.016 0.000 1.159 271 G CA 0.449 45.568 45.100 0.032 0.000 0.969 271 G HN 0.157 nan 8.290 nan 0.000 0.554 272 F N 1.581 121.545 119.950 0.025 0.000 2.250 272 F HA 0.023 4.551 4.527 0.002 0.000 0.301 272 F C 2.639 178.446 175.800 0.011 0.000 1.077 272 F CA 2.161 60.170 58.000 0.015 0.000 1.348 272 F CB -0.151 38.855 39.000 0.011 0.000 1.040 272 F HN 0.559 nan 8.300 nan 0.000 0.509 273 E N 0.883 121.189 120.200 0.176 0.000 2.106 273 E HA -0.165 4.186 4.350 0.002 0.000 0.192 273 E C 2.107 178.737 176.600 0.050 0.000 0.984 273 E CA 1.356 57.815 56.400 0.098 0.000 0.806 273 E CB -0.445 29.307 29.700 0.087 0.000 0.750 273 E HN 0.231 nan 8.360 nan 0.000 0.458 274 A N 0.751 123.597 122.820 0.042 0.000 1.972 274 A HA 0.028 4.350 4.320 0.002 0.000 0.219 274 A C 2.389 179.970 177.584 -0.005 0.000 1.169 274 A CA 1.752 53.801 52.037 0.021 0.000 0.635 274 A CB -0.859 18.154 19.000 0.022 0.000 0.810 274 A HN 0.382 nan 8.150 nan 0.000 0.446 275 A N -0.611 122.196 122.820 -0.021 0.000 2.121 275 A HA -0.063 4.258 4.320 0.002 0.000 0.218 275 A C 2.089 179.657 177.584 -0.026 0.000 1.154 275 A CA 1.178 53.195 52.037 -0.034 0.000 0.679 275 A CB -0.309 18.656 19.000 -0.059 0.000 0.795 275 A HN 0.535 nan 8.150 nan 0.000 0.458 276 R N -1.048 119.438 120.500 -0.024 0.000 2.334 276 R HA 0.176 4.517 4.340 0.002 0.000 0.212 276 R C 0.349 176.560 176.300 -0.148 0.000 0.897 276 R CA -0.107 55.955 56.100 -0.064 0.000 1.056 276 R CB 0.340 30.621 30.300 -0.031 0.000 1.046 276 R HN 0.395 nan 8.270 nan 0.000 0.513 277 R N -0.147 120.282 120.500 -0.120 0.000 2.608 277 R HA 0.288 4.630 4.340 0.002 0.000 0.255 277 R C -0.513 175.690 176.300 -0.162 0.000 1.086 277 R CA -0.740 55.258 56.100 -0.170 0.000 1.125 277 R CB 0.555 30.835 30.300 -0.035 0.000 1.193 277 R HN -0.177 nan 8.270 nan 0.000 0.553 278 F N -0.347 119.618 119.950 0.024 0.000 2.406 278 F HA 0.162 4.690 4.527 0.002 0.000 0.327 278 F C 1.823 177.638 175.800 0.026 0.000 1.153 278 F CA 0.243 58.255 58.000 0.020 0.000 1.218 278 F CB 0.522 39.533 39.000 0.018 0.000 1.215 278 F HN 0.708 nan 8.300 nan 0.000 0.570 279 G N 0.193 109.133 108.800 0.234 0.000 2.469 279 G HA2 -0.284 3.677 3.960 0.002 0.000 0.220 279 G HA3 -0.284 3.677 3.960 0.002 0.000 0.220 279 G C 1.574 176.556 174.900 0.137 0.000 1.136 279 G CA 1.175 46.355 45.100 0.133 0.000 0.759 279 G HN 0.658 nan 8.290 nan 0.000 0.562 280 S N -0.026 115.756 115.700 0.137 0.000 2.481 280 S HA -0.037 4.434 4.470 0.002 0.000 0.231 280 S C 1.986 176.678 174.600 0.155 0.000 0.996 280 S CA 1.154 59.429 58.200 0.124 0.000 0.942 280 S CB -0.145 63.092 63.200 0.062 0.000 0.768 280 S HN 0.605 nan 8.310 nan 0.000 0.520 281 Q N 0.194 120.099 119.800 0.175 0.000 2.425 281 Q HA 0.237 4.578 4.340 0.002 0.000 0.204 281 Q C 1.450 177.520 176.000 0.117 0.000 0.933 281 Q CA 0.438 56.329 55.803 0.146 0.000 0.939 281 Q CB 0.147 28.985 28.738 0.168 0.000 1.044 281 Q HN 0.508 nan 8.270 nan 0.000 0.513 282 V N -0.892 119.100 119.914 0.131 0.000 3.048 282 V HA -0.021 4.100 4.120 0.002 0.000 0.241 282 V C 0.621 176.794 176.094 0.132 0.000 1.129 282 V CA 0.055 62.421 62.300 0.111 0.000 1.128 282 V CB -0.083 31.797 31.823 0.094 0.000 0.849 282 V HN 0.328 nan 8.190 nan 0.000 0.475 283 H N 2.521 121.625 119.070 0.057 0.000 3.195 283 H HA -0.031 4.526 4.556 0.002 0.000 0.302 283 H C -0.566 174.800 175.328 0.064 0.000 0.950 283 H CA 0.362 56.442 56.048 0.052 0.000 1.398 283 H CB -0.014 29.776 29.762 0.046 0.000 1.377 283 H HN 0.247 nan 8.280 nan 0.000 0.572 284 D N 5.344 125.492 120.400 -0.419 0.000 2.467 284 D HA 0.048 4.690 4.640 0.002 0.000 0.220 284 D C 0.121 176.074 176.300 -0.579 0.000 1.103 284 D CA -0.326 53.482 54.000 -0.320 0.000 0.886 284 D CB 0.305 41.033 40.800 -0.119 0.000 1.025 284 D HN 0.656 nan 8.370 nan 0.000 0.514 285 E N 2.165 122.089 120.200 -0.459 0.000 2.502 285 E HA -0.011 4.340 4.350 0.002 0.000 0.261 285 E C 0.011 176.600 176.600 -0.017 0.000 0.974 285 E CA -0.092 56.193 56.400 -0.191 0.000 0.936 285 E CB 0.713 30.470 29.700 0.096 0.000 0.926 285 E HN 0.396 nan 8.360 nan 0.000 0.459 286 I N 3.638 124.210 120.570 0.003 0.000 2.441 286 I HA 0.254 4.426 4.170 0.002 0.000 0.287 286 I C 0.815 176.880 176.117 -0.085 0.000 1.049 286 I CA -0.056 61.214 61.300 -0.050 0.000 1.381 286 I CB 1.162 39.162 38.000 0.000 0.000 1.409 286 I HN 0.483 nan 8.210 nan 0.000 0.523 287 G N 4.859 113.357 108.800 -0.503 0.000 2.569 287 G HA2 0.606 4.567 3.960 0.002 0.000 0.300 287 G HA3 0.606 4.567 3.960 0.002 0.000 0.300 287 G C -2.339 172.063 174.900 -0.829 0.000 1.269 287 G CA -0.479 44.145 45.100 -0.793 0.000 0.959 287 G HN 0.672 nan 8.290 nan 0.000 0.478 288 W N 0.613 121.579 121.300 -0.557 0.000 3.296 288 W HA 0.610 5.271 4.660 0.002 0.000 0.314 288 W C -0.557 175.979 176.519 0.028 0.000 1.238 288 W CA -0.473 56.708 57.345 -0.273 0.000 1.193 288 W CB 2.001 31.217 29.460 -0.407 0.000 1.383 288 W HN 1.012 nan 8.180 nan 0.000 0.545 289 S N 2.239 117.324 115.700 -1.025 0.000 2.570 289 S HA 0.466 4.937 4.470 0.002 0.000 0.270 289 S C -1.333 172.316 174.600 -1.585 0.000 1.149 289 S CA -1.110 56.514 58.200 -0.959 0.000 0.837 289 S CB 1.834 64.854 63.200 -0.300 0.000 1.124 289 S HN 0.552 nan 8.310 nan 0.000 0.465 290 E N 0.561 120.138 120.200 -1.040 0.000 2.414 290 E HA 0.401 4.752 4.350 0.002 0.000 0.263 290 E C 1.354 177.704 176.600 -0.416 0.000 1.000 290 E CA 0.814 56.838 56.400 -0.626 0.000 0.914 290 E CB 0.191 29.756 29.700 -0.224 0.000 0.948 290 E HN 1.217 nan 8.360 nan 0.000 0.444 291 G N 3.679 112.306 108.800 -0.288 0.000 3.444 291 G HA2 -0.453 3.508 3.960 0.002 0.000 0.222 291 G HA3 -0.453 3.508 3.960 0.002 0.000 0.222 291 G C 1.146 175.921 174.900 -0.208 0.000 1.358 291 G CA 0.624 45.609 45.100 -0.191 0.000 0.880 291 G HN 0.568 nan 8.290 nan 0.000 0.555 292 K N 1.998 122.228 120.400 -0.283 0.000 2.288 292 K HA 0.307 4.628 4.320 0.002 0.000 0.201 292 K C 1.722 178.207 176.600 -0.193 0.000 1.048 292 K CA 1.637 57.789 56.287 -0.226 0.000 0.956 292 K CB -0.513 31.831 32.500 -0.260 0.000 0.746 292 K HN 1.884 nan 8.250 nan 0.000 0.461 293 G N 0.125 108.695 108.800 -0.383 0.000 2.601 293 G HA2 -0.326 3.635 3.960 0.002 0.000 0.252 293 G HA3 -0.326 3.635 3.960 0.002 0.000 0.252 293 G C -0.724 174.085 174.900 -0.151 0.000 1.294 293 G CA 0.035 44.972 45.100 -0.271 0.000 0.912 293 G HN 0.247 nan 8.290 nan 0.000 0.574 294 Y N 0.476 120.937 120.300 0.269 0.000 2.397 294 Y HA 0.550 5.101 4.550 0.002 0.000 0.335 294 Y C 1.040 177.044 175.900 0.173 0.000 1.213 294 Y CA 1.030 59.261 58.100 0.218 0.000 1.391 294 Y CB 0.651 39.215 38.460 0.174 0.000 1.293 294 Y HN 0.824 nan 8.280 nan 0.000 0.557 295 F N -0.635 119.419 119.950 0.173 0.000 3.052 295 F HA 0.776 5.304 4.527 0.002 0.000 0.323 295 F C -1.673 174.103 175.800 -0.039 0.000 1.178 295 F CA -1.697 56.314 58.000 0.018 0.000 0.892 295 F CB 1.243 40.200 39.000 -0.072 0.000 1.416 295 F HN 0.099 nan 8.300 nan 0.000 0.488 296 R N -0.125 120.469 120.500 0.158 0.000 2.807 296 R HA 0.327 4.668 4.340 0.002 0.000 0.276 296 R C -0.533 175.814 176.300 0.078 0.000 0.979 296 R CA -0.857 55.237 56.100 -0.010 0.000 0.928 296 R CB 1.227 31.534 30.300 0.012 0.000 1.191 296 R HN 0.973 nan 8.270 nan 0.000 0.471 297 H N -0.781 118.375 119.070 0.143 0.000 2.548 297 H HA 0.072 4.629 4.556 0.002 0.000 0.268 297 H C 0.441 175.826 175.328 0.096 0.000 0.975 297 H CA 0.750 56.897 56.048 0.164 0.000 1.195 297 H CB 0.486 30.316 29.762 0.114 0.000 1.397 297 H HN 0.609 nan 8.280 nan 0.000 0.572 298 S N -1.052 114.734 115.700 0.145 0.000 2.638 298 S HA 0.221 4.693 4.470 0.002 0.000 0.274 298 S C -0.491 174.158 174.600 0.082 0.000 1.157 298 S CA -1.155 57.105 58.200 0.101 0.000 0.826 298 S CB 1.912 65.158 63.200 0.077 0.000 1.139 298 S HN 0.339 nan 8.310 nan 0.000 0.474 299 N N -0.291 118.471 118.700 0.103 0.000 2.610 299 N HA 0.281 5.022 4.740 0.002 0.000 0.307 299 N C -0.113 175.502 175.510 0.175 0.000 1.813 299 N CA -0.186 52.935 53.050 0.119 0.000 0.901 299 N CB 0.037 38.606 38.487 0.136 0.000 1.354 299 N HN 0.657 nan 8.380 nan 0.000 0.491 300 N N -0.146 118.635 118.700 0.134 0.000 2.381 300 N HA -0.024 4.718 4.740 0.002 0.000 0.182 300 N C 1.303 176.887 175.510 0.123 0.000 1.025 300 N CA 0.695 53.840 53.050 0.158 0.000 0.888 300 N CB 0.320 38.864 38.487 0.095 0.000 0.965 300 N HN 0.371 nan 8.380 nan 0.000 0.438 301 L N -0.436 120.831 121.223 0.073 0.000 2.492 301 L HA 0.120 4.462 4.340 0.002 0.000 0.223 301 L C 1.226 178.099 176.870 0.005 0.000 1.132 301 L CA 0.154 55.016 54.840 0.036 0.000 0.850 301 L CB -0.281 41.792 42.059 0.023 0.000 0.966 301 L HN 0.261 nan 8.230 nan 0.000 0.454 302 G N -0.082 108.713 108.800 -0.008 0.000 2.147 302 G HA2 -0.223 3.739 3.960 0.002 0.000 0.244 302 G HA3 -0.223 3.739 3.960 0.002 0.000 0.244 302 G C 0.889 175.753 174.900 -0.060 0.000 1.005 302 G CA 0.226 45.266 45.100 -0.100 0.000 0.713 302 G HN 0.662 nan 8.290 nan 0.000 0.515 303 G N -2.220 106.571 108.800 -0.016 0.000 2.157 303 G HA2 0.251 4.212 3.960 0.002 0.000 0.239 303 G HA3 0.251 4.212 3.960 0.002 0.000 0.239 303 G C 0.624 175.525 174.900 0.002 0.000 0.982 303 G CA 1.419 46.520 45.100 0.001 0.000 0.650 303 G HN 2.789 nan 8.290 nan 0.000 0.527 304 T N -2.364 112.188 114.554 -0.003 0.000 2.916 304 T HA 0.726 5.078 4.350 0.002 0.000 0.305 304 T C -1.116 173.583 174.700 -0.001 0.000 1.119 304 T CA -0.456 61.643 62.100 -0.002 0.000 1.008 304 T CB 2.893 71.758 68.868 -0.004 0.000 1.129 304 T HN 0.331 nan 8.240 nan 0.000 0.480 305 E N 0.670 120.867 120.200 -0.004 0.000 2.274 305 E HA 0.530 4.881 4.350 0.002 0.000 0.269 305 E C 0.452 177.046 176.600 -0.011 0.000 0.891 305 E CA -1.012 55.385 56.400 -0.006 0.000 0.784 305 E CB 1.540 31.232 29.700 -0.013 0.000 1.225 305 E HN 1.289 nan 8.360 nan 0.000 0.412 306 G N 2.037 110.836 108.800 -0.001 0.000 2.225 306 G HA2 -0.242 3.719 3.960 0.002 0.000 0.267 306 G HA3 -0.242 3.719 3.960 0.002 0.000 0.267 306 G C 0.894 175.814 174.900 0.035 0.000 1.024 306 G CA 0.612 45.715 45.100 0.005 0.000 0.784 306 G HN 1.344 nan 8.290 nan 0.000 0.507 307 G N -1.620 107.199 108.800 0.032 0.000 2.157 307 G HA2 -0.151 3.810 3.960 0.002 0.000 0.248 307 G HA3 -0.151 3.810 3.960 0.002 0.000 0.248 307 G C 0.312 175.231 174.900 0.032 0.000 0.979 307 G CA 0.640 45.765 45.100 0.042 0.000 0.650 307 G HN 1.719 nan 8.290 nan 0.000 0.529 308 I N 1.316 121.897 120.570 0.018 0.000 2.828 308 I HA 0.603 4.775 4.170 0.002 0.000 0.302 308 I C 0.850 176.970 176.117 0.005 0.000 1.101 308 I CA -0.360 60.947 61.300 0.013 0.000 1.031 308 I CB 1.882 39.890 38.000 0.012 0.000 1.231 308 I HN 0.245 nan 8.210 nan 0.000 0.427 309 T N 1.862 116.422 114.554 0.011 0.000 2.926 309 T HA 0.144 4.496 4.350 0.002 0.000 0.307 309 T C 0.529 175.238 174.700 0.014 0.000 1.059 309 T CA -0.275 61.835 62.100 0.016 0.000 1.122 309 T CB 0.338 69.223 68.868 0.028 0.000 0.972 309 T HN 0.806 nan 8.240 nan 0.000 0.545 310 N N 0.699 119.407 118.700 0.014 0.000 2.187 310 N HA 0.438 5.180 4.740 0.002 0.000 0.212 310 N C 0.821 176.350 175.510 0.032 0.000 1.152 310 N CA -0.548 52.507 53.050 0.008 0.000 0.872 310 N CB 0.377 38.862 38.487 -0.003 0.000 1.025 310 N HN 1.110 nan 8.380 nan 0.000 0.514 314 I N 1.729 122.332 120.570 0.056 0.000 2.396 314 I HA 0.382 4.554 4.170 0.002 0.000 0.289 314 I C -0.296 175.820 176.117 -0.002 0.000 1.056 314 I CA -0.515 60.793 61.300 0.012 0.000 1.365 314 I CB 0.956 38.965 38.000 0.016 0.000 1.407 314 I HN 0.009 nan 8.210 nan 0.000 0.509 315 V N 7.513 127.357 119.914 -0.117 0.000 2.531 315 V HA 0.449 4.570 4.120 0.002 0.000 0.301 315 V C -0.227 175.723 176.094 -0.238 0.000 1.034 315 V CA -0.645 61.516 62.300 -0.232 0.000 0.865 315 V CB 2.101 33.536 31.823 -0.647 0.000 0.995 315 V HN 0.389 nan 8.190 nan 0.000 0.424 316 V N 5.179 124.992 119.914 -0.169 0.000 2.588 316 V HA 0.591 4.713 4.120 0.002 0.000 0.304 316 V C -0.247 175.751 176.094 -0.160 0.000 1.042 316 V CA -0.879 61.337 62.300 -0.140 0.000 0.877 316 V CB 2.141 33.910 31.823 -0.090 0.000 0.996 316 V HN 0.820 nan 8.190 nan 0.000 0.425 317 R N 3.055 123.470 120.500 -0.142 0.000 2.338 317 R HA 0.761 5.102 4.340 0.002 0.000 0.317 317 R C -1.405 174.749 176.300 -0.243 0.000 0.968 317 R CA -0.603 55.406 56.100 -0.152 0.000 0.849 317 R CB 2.107 32.395 30.300 -0.018 0.000 1.128 317 R HN 0.506 nan 8.270 nan 0.000 0.448 318 V N 1.814 121.419 119.914 -0.515 0.000 2.540 318 V HA 0.631 4.752 4.120 0.002 0.000 0.302 318 V C 0.119 175.906 176.094 -0.511 0.000 1.035 318 V CA -0.843 61.084 62.300 -0.622 0.000 0.873 318 V CB 1.579 32.731 31.823 -1.118 0.000 0.992 318 V HN 0.951 nan 8.190 nan 0.000 0.428 322 P HA 0.231 nan 4.420 nan 0.000 0.272 322 P C -0.781 176.548 177.300 0.048 0.000 1.223 322 P CA -0.332 62.802 63.100 0.057 0.000 0.784 322 P CB 0.362 32.093 31.700 0.050 0.000 0.923 352 A N -0.639 122.228 122.820 0.077 0.000 2.288 352 A HA 0.370 4.691 4.320 0.002 0.000 0.216 352 A C 1.737 179.323 177.584 0.003 0.000 1.199 352 A CA 1.113 53.183 52.037 0.056 0.000 0.891 352 A CB 0.601 19.640 19.000 0.066 0.000 0.923 352 A HN 0.587 nan 8.150 nan 0.000 0.500 353 V N 1.070 120.995 119.914 0.018 0.000 2.490 353 V HA -0.098 4.023 4.120 0.002 0.000 0.250 353 V C -0.613 175.394 176.094 -0.146 0.000 1.061 353 V CA 2.602 64.904 62.300 0.002 0.000 1.064 353 V CB -0.558 31.330 31.823 0.109 0.000 0.670 353 V HN 0.392 nan 8.190 nan 0.000 0.461 354 P HA -0.064 nan 4.420 nan 0.000 0.216 354 P C 1.701 178.858 177.300 -0.238 0.000 1.153 354 P CA 1.923 64.902 63.100 -0.200 0.000 0.848 354 P CB -0.231 31.337 31.700 -0.220 0.000 0.787 355 A N -0.148 122.562 122.820 -0.184 0.000 1.969 355 A HA -0.019 4.302 4.320 0.002 0.000 0.218 355 A C 2.260 179.716 177.584 -0.214 0.000 1.169 355 A CA 1.739 53.686 52.037 -0.151 0.000 0.635 355 A CB -1.512 17.454 19.000 -0.056 0.000 0.810 355 A HN 0.172 nan 8.150 nan 0.000 0.445 356 A N 0.598 123.254 122.820 -0.273 0.000 1.877 356 A HA -0.105 4.217 4.320 0.002 0.000 0.216 356 A C 2.526 179.643 177.584 -0.779 0.000 1.186 356 A CA 2.321 54.141 52.037 -0.363 0.000 0.620 356 A CB -1.098 17.767 19.000 -0.226 0.000 0.822 356 A HN 1.023 nan 8.150 nan 0.000 0.443 357 S N -0.101 114.879 115.700 -1.201 0.000 2.387 357 S HA -0.170 4.302 4.470 0.002 0.000 0.230 357 S C 1.738 176.047 174.600 -0.486 0.000 1.035 357 S CA 1.690 59.134 58.200 -1.259 0.000 1.014 357 S CB -1.095 61.674 63.200 -0.718 0.000 0.836 357 S HN 0.289 nan 8.310 nan 0.000 0.466 358 V N 1.543 121.259 119.914 -0.330 0.000 2.427 358 V HA -0.100 4.022 4.120 0.002 0.000 0.248 358 V C 2.663 178.666 176.094 -0.151 0.000 1.051 358 V CA 1.554 63.742 62.300 -0.187 0.000 1.048 358 V CB -0.776 30.953 31.823 -0.156 0.000 0.666 358 V HN 0.482 nan 8.190 nan 0.000 0.456 359 V N 1.013 120.831 119.914 -0.160 0.000 2.515 359 V HA -0.126 3.995 4.120 0.002 0.000 0.250 359 V C 2.610 178.679 176.094 -0.041 0.000 1.058 359 V CA 1.972 64.220 62.300 -0.086 0.000 1.064 359 V CB -1.252 30.535 31.823 -0.062 0.000 0.675 359 V HN 0.608 nan 8.190 nan 0.000 0.461 360 G N -0.493 108.284 108.800 -0.039 0.000 2.432 360 G HA2 -0.212 3.750 3.960 0.002 0.000 0.219 360 G HA3 -0.212 3.750 3.960 0.002 0.000 0.219 360 G C 1.456 176.372 174.900 0.026 0.000 1.135 360 G CA 0.736 45.905 45.100 0.114 0.000 0.767 360 G HN 0.564 nan 8.290 nan 0.000 0.550 361 E N 0.596 120.766 120.200 -0.049 0.000 2.072 361 E HA 0.125 4.477 4.350 0.002 0.000 0.191 361 E C 2.045 178.600 176.600 -0.075 0.000 0.985 361 E CA 0.271 56.616 56.400 -0.093 0.000 0.801 361 E CB -0.074 29.553 29.700 -0.123 0.000 0.750 361 E HN 0.445 nan 8.360 nan 0.000 0.452 365 A N 0.770 123.567 122.820 -0.039 0.000 1.930 365 A HA -0.095 4.226 4.320 0.002 0.000 0.217 365 A C 1.794 179.370 177.584 -0.013 0.000 1.175 365 A CA 1.747 53.767 52.037 -0.028 0.000 0.627 365 A CB -0.430 18.547 19.000 -0.038 0.000 0.815 365 A HN 0.427 nan 8.150 nan 0.000 0.443 366 I N -0.490 120.058 120.570 -0.036 0.000 2.202 366 I HA -0.200 3.971 4.170 0.002 0.000 0.242 366 I C 2.322 178.445 176.117 0.010 0.000 1.091 366 I CA 1.105 62.379 61.300 -0.043 0.000 1.368 366 I CB -0.285 37.662 38.000 -0.088 0.000 1.058 366 I HN 0.145 nan 8.210 nan 0.000 0.410 367 V N 1.013 120.938 119.914 0.018 0.000 2.407 367 V HA -0.252 3.869 4.120 0.002 0.000 0.248 367 V C 2.314 178.415 176.094 0.011 0.000 1.055 367 V CA 1.614 63.928 62.300 0.023 0.000 1.049 367 V CB -0.452 31.382 31.823 0.017 0.000 0.662 367 V HN 0.369 nan 8.190 nan 0.000 0.455 368 L N -0.157 121.070 121.223 0.006 0.000 2.109 368 L HA -0.049 4.293 4.340 0.002 0.000 0.207 368 L C 2.725 179.604 176.870 0.015 0.000 1.086 368 L CA 1.259 56.099 54.840 -0.001 0.000 0.760 368 L CB -0.763 41.291 42.059 -0.009 0.000 0.910 368 L HN 0.341 nan 8.230 nan 0.000 0.437 369 A N 0.220 123.076 122.820 0.060 0.000 1.902 369 A HA -0.298 4.024 4.320 0.002 0.000 0.217 369 A C 1.948 179.566 177.584 0.056 0.000 1.181 369 A CA 2.214 54.348 52.037 0.161 0.000 0.623 369 A CB -0.659 18.442 19.000 0.168 0.000 0.818 369 A HN 0.444 nan 8.150 nan 0.000 0.443 370 D N -0.386 120.028 120.400 0.025 0.000 2.097 370 D HA -0.032 4.609 4.640 0.002 0.000 0.195 370 D C 2.011 178.303 176.300 -0.013 0.000 0.989 370 D CA 1.676 55.694 54.000 0.030 0.000 0.827 370 D CB -0.195 40.641 40.800 0.061 0.000 0.966 370 D HN 0.334 nan 8.370 nan 0.000 0.456 371 A N -0.195 122.613 122.820 -0.021 0.000 1.969 371 A HA -0.064 4.257 4.320 0.002 0.000 0.218 371 A C 2.103 179.629 177.584 -0.096 0.000 1.169 371 A CA 1.147 53.155 52.037 -0.050 0.000 0.635 371 A CB -0.750 18.228 19.000 -0.036 0.000 0.810 371 A HN 0.392 nan 8.150 nan 0.000 0.445 372 L N -0.402 120.763 121.223 -0.098 0.000 2.044 372 L HA -0.007 4.335 4.340 0.002 0.000 0.205 372 L C 2.222 178.965 176.870 -0.211 0.000 1.075 372 L CA 1.557 56.302 54.840 -0.158 0.000 0.747 372 L CB -0.496 41.436 42.059 -0.212 0.000 0.903 372 L HN 0.375 nan 8.230 nan 0.000 0.435 373 L N -0.403 120.676 121.223 -0.240 0.000 2.141 373 L HA -0.200 4.141 4.340 0.002 0.000 0.209 373 L C 2.560 179.025 176.870 -0.675 0.000 1.094 373 L CA 1.564 56.073 54.840 -0.551 0.000 0.763 373 L CB -0.549 40.995 42.059 -0.858 0.000 0.908 373 L HN 0.491 nan 8.230 nan 0.000 0.437 374 E N 0.642 120.620 120.200 -0.371 0.000 2.110 374 E HA -0.298 4.054 4.350 0.002 0.000 0.193 374 E C 2.118 178.614 176.600 -0.173 0.000 0.988 374 E CA 1.354 57.648 56.400 -0.177 0.000 0.804 374 E CB 0.159 29.824 29.700 -0.057 0.000 0.745 374 E HN 0.154 nan 8.360 nan 0.000 0.458 375 K N 0.478 120.753 120.400 -0.209 0.000 2.076 375 K HA 0.015 4.336 4.320 0.002 0.000 0.204 375 K C 1.995 178.451 176.600 -0.240 0.000 1.051 375 K CA 1.104 57.250 56.287 -0.235 0.000 0.949 375 K CB -0.069 32.244 32.500 -0.311 0.000 0.726 375 K HN 0.230 nan 8.250 nan 0.000 0.443 376 L N -0.810 120.274 121.223 -0.231 0.000 2.253 376 L HA 0.268 4.609 4.340 0.002 0.000 0.205 376 L C 1.154 177.937 176.870 -0.145 0.000 1.078 376 L CA 0.164 54.906 54.840 -0.163 0.000 0.805 376 L CB -0.767 41.233 42.059 -0.099 0.000 0.963 376 L HN 0.432 nan 8.230 nan 0.000 0.459 377 G N 0.070 108.729 108.800 -0.236 0.000 2.806 377 G HA2 0.117 4.078 3.960 0.002 0.000 0.236 377 G HA3 0.117 4.078 3.960 0.002 0.000 0.236 377 G C 0.153 174.991 174.900 -0.102 0.000 1.387 377 G CA -0.287 44.711 45.100 -0.169 0.000 0.884 377 G HN 0.879 nan 8.290 nan 0.000 0.560 378 G N -1.861 106.932 108.800 -0.013 0.000 2.484 378 G HA2 0.416 4.377 3.960 0.002 0.000 0.685 378 G HA3 0.416 4.377 3.960 0.002 0.000 0.685 378 G C -0.211 174.708 174.900 0.033 0.000 1.294 378 G CA 0.669 45.735 45.100 -0.057 0.000 0.879 378 G HN 1.105 nan 8.290 nan 0.000 0.646 379 D N -0.623 119.795 120.400 0.029 0.000 2.479 379 D HA 0.257 4.898 4.640 0.002 0.000 0.216 379 D C 0.699 177.192 176.300 0.322 0.000 1.110 379 D CA 1.230 55.356 54.000 0.211 0.000 0.841 379 D CB 0.637 41.617 40.800 0.300 0.000 1.040 379 D HN 0.408 nan 8.370 nan 0.000 0.505 383 E N 1.487 121.467 120.200 -0.366 0.000 2.047 383 E HA -0.120 4.231 4.350 0.002 0.000 0.191 383 E C 1.702 178.165 176.600 -0.228 0.000 0.987 383 E CA 1.815 57.886 56.400 -0.548 0.000 0.799 383 E CB 0.184 28.978 29.700 -1.509 0.000 0.752 383 E HN 0.072 nan 8.360 nan 0.000 0.449 384 V N 1.411 121.234 119.914 -0.152 0.000 2.343 384 V HA -0.245 3.877 4.120 0.002 0.000 0.247 384 V C 2.246 178.473 176.094 0.221 0.000 1.051 384 V CA 2.027 64.370 62.300 0.071 0.000 1.036 384 V CB -0.440 31.520 31.823 0.227 0.000 0.654 384 V HN 0.228 nan 8.190 nan 0.000 0.451 385 K N 0.174 120.658 120.400 0.140 0.000 2.097 385 K HA -0.201 4.121 4.320 0.002 0.000 0.205 385 K C 2.239 178.959 176.600 0.201 0.000 1.050 385 K CA 1.306 57.682 56.287 0.148 0.000 0.938 385 K CB -0.183 32.279 32.500 -0.063 0.000 0.718 385 K HN 0.222 nan 8.250 nan 0.000 0.442 386 K N 1.758 122.226 120.400 0.114 0.000 2.057 386 K HA -0.103 4.218 4.320 0.002 0.000 0.207 386 K C 1.855 178.532 176.600 0.128 0.000 1.049 386 K CA 1.444 57.793 56.287 0.103 0.000 0.931 386 K CB -0.018 32.518 32.500 0.059 0.000 0.714 386 K HN 0.017 nan 8.250 nan 0.000 0.440 387 R N -1.041 119.534 120.500 0.125 0.000 2.092 387 R HA -0.082 4.259 4.340 0.002 0.000 0.231 387 R C 2.241 178.663 176.300 0.203 0.000 1.119 387 R CA 1.387 57.560 56.100 0.121 0.000 0.970 387 R CB -0.488 29.851 30.300 0.066 0.000 0.864 387 R HN 0.209 nan 8.270 nan 0.000 0.440 388 F N 2.299 122.329 119.950 0.133 0.000 2.075 388 F HA -0.190 4.338 4.527 0.002 0.000 0.297 388 F C 1.964 177.876 175.800 0.188 0.000 1.113 388 F CA 1.644 59.755 58.000 0.184 0.000 1.218 388 F CB -0.123 39.059 39.000 0.303 0.000 0.984 388 F HN -0.031 nan 8.300 nan 0.000 0.472 389 E N -0.112 120.220 120.200 0.221 0.000 2.049 389 E HA -0.256 4.095 4.350 0.002 0.000 0.198 389 E C 1.913 178.526 176.600 0.022 0.000 1.007 389 E CA 1.594 58.046 56.400 0.087 0.000 0.809 389 E CB -0.369 29.404 29.700 0.123 0.000 0.749 389 E HN 0.457 nan 8.360 nan 0.000 0.450 390 D N -0.078 120.363 120.400 0.068 0.000 2.144 390 D HA -0.171 4.470 4.640 0.002 0.000 0.199 390 D C 1.752 178.100 176.300 0.079 0.000 0.984 390 D CA 0.947 54.987 54.000 0.066 0.000 0.834 390 D CB -0.345 40.498 40.800 0.073 0.000 0.955 390 D HN 0.259 nan 8.370 nan 0.000 0.465 391 Y N 1.438 121.708 120.300 -0.050 0.000 2.163 391 Y HA -0.211 4.340 4.550 0.002 0.000 0.288 391 Y C 2.283 178.146 175.900 -0.062 0.000 1.136 391 Y CA 1.067 59.140 58.100 -0.044 0.000 1.147 391 Y CB -0.084 38.314 38.460 -0.104 0.000 0.987 391 Y HN -0.238 nan 8.280 nan 0.000 0.509 392 V N 1.159 120.880 119.914 -0.322 0.000 2.343 392 V HA -0.342 3.779 4.120 0.002 0.000 0.247 392 V C 1.889 177.847 176.094 -0.226 0.000 1.051 392 V CA 2.180 64.247 62.300 -0.388 0.000 1.036 392 V CB -0.767 30.805 31.823 -0.417 0.000 0.654 392 V HN 0.477 nan 8.190 nan 0.000 0.451 393 N N -0.188 118.444 118.700 -0.113 0.000 2.166 393 N HA -0.189 4.553 4.740 0.002 0.000 0.186 393 N C 1.793 177.297 175.510 -0.010 0.000 1.019 393 N CA 1.708 54.735 53.050 -0.038 0.000 0.856 393 N CB -0.600 37.891 38.487 0.007 0.000 0.993 393 N HN 0.744 nan 8.380 nan 0.000 0.426 394 H N 0.500 119.503 119.070 -0.112 0.000 2.387 394 H HA 0.048 4.606 4.556 0.002 0.000 0.299 394 H C 1.746 177.032 175.328 -0.070 0.000 1.090 394 H CA 1.258 57.266 56.048 -0.065 0.000 1.332 394 H CB -0.205 29.505 29.762 -0.087 0.000 1.386 394 H HN -0.068 nan 8.280 nan 0.000 0.516 395 V N 0.961 120.641 119.914 -0.390 0.000 2.270 395 V HA -0.235 3.886 4.120 0.002 0.000 0.245 395 V C 2.343 178.397 176.094 -0.067 0.000 1.043 395 V CA 2.309 64.386 62.300 -0.371 0.000 1.014 395 V CB -0.426 31.146 31.823 -0.417 0.000 0.645 395 V HN 0.421 nan 8.190 nan 0.000 0.447 396 K N 1.139 121.513 120.400 -0.044 0.000 2.009 396 K HA -0.153 4.168 4.320 0.002 0.000 0.210 396 K C 2.123 178.799 176.600 0.127 0.000 1.049 396 K CA 1.858 58.172 56.287 0.044 0.000 0.929 396 K CB -0.528 31.963 32.500 -0.014 0.000 0.714 396 K HN 0.594 nan 8.250 nan 0.000 0.440 397 S N 0.582 116.328 115.700 0.077 0.000 2.653 397 S HA -0.065 4.406 4.470 0.002 0.000 0.233 397 S C 0.583 175.242 174.600 0.098 0.000 0.970 397 S CA -0.138 58.118 58.200 0.093 0.000 0.947 397 S CB -0.620 62.619 63.200 0.065 0.000 0.771 397 S HN 0.151 nan 8.310 nan 0.000 0.538 398 F N 0.000 119.929 119.950 -0.035 0.000 2.286 398 F HA 0.000 4.528 4.527 0.002 0.000 0.279 398 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 398 F CB 0.000 38.964 39.000 -0.059 0.000 1.145 398 F HN 0.000 nan 8.300 nan 0.000 0.574