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 1wz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDALQLANSA FAVDLFKQLX EKEPLGNVLF SPICLSTSLS LAQVGAKGDT DATA SEQUENCE ANEIGQVLHF ENVKDVPFGF QTVTSDVNKL SSFYSLKLIK RLYVDKSLNL DATA SEQUENCE STEFISSTKR PYAKELETVD FKDKLEETKG QINNSIKDLT DGHFENILAD DATA SEQUENCE NSVNDQTKIL VVNAAYFVGK WMKKFPESET KEXPFRLNKT DTKPVQMMNM DATA SEQUENCE EATFXMGNID SINXKIIELP FQNKHLSMFI LLPKDVEDES TGLEKIEKQL DATA SEQUENCE NSESLSQWTN PSTMANAKVK LSIPKFKVEK MIDPKACLEN LGLKHIFSED DATA SEQUENCE TSDFSGMSET KGVALSNVIH KVXLEITEDG XXXXXXXXXX XXQHKDELNA DATA SEQUENCE DHPFIYIIRH NKTRNIIFFG KFXSP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 D N 0.783 121.163 120.400 -0.034 0.000 2.097 2 D HA -0.006 4.636 4.640 0.004 0.000 0.197 2 D C 1.472 177.765 176.300 -0.012 0.000 0.984 2 D CA 1.665 55.652 54.000 -0.022 0.000 0.826 2 D CB 0.466 41.258 40.800 -0.014 0.000 0.973 2 D HN 0.362 nan 8.370 nan 0.000 0.460 3 A N 0.952 123.769 122.820 -0.006 0.000 1.940 3 A HA -0.184 4.138 4.320 0.004 0.000 0.219 3 A C 2.207 179.807 177.584 0.027 0.000 1.176 3 A CA 1.190 53.237 52.037 0.016 0.000 0.631 3 A CB -0.703 18.307 19.000 0.017 0.000 0.814 3 A HN 0.376 nan 8.150 nan 0.000 0.446 4 L N -0.576 120.632 121.223 -0.025 0.000 2.044 4 L HA -0.137 4.206 4.340 0.004 0.000 0.205 4 L C 2.473 179.337 176.870 -0.010 0.000 1.075 4 L CA 2.456 57.264 54.840 -0.053 0.000 0.747 4 L CB -0.718 41.200 42.059 -0.234 0.000 0.903 4 L HN 0.532 nan 8.230 nan 0.000 0.435 5 Q N -0.136 119.645 119.800 -0.031 0.000 2.096 5 Q HA -0.211 4.132 4.340 0.004 0.000 0.204 5 Q C 2.204 178.222 176.000 0.029 0.000 0.982 5 Q CA 2.195 57.996 55.803 -0.003 0.000 0.850 5 Q CB -0.336 28.392 28.738 -0.016 0.000 0.901 5 Q HN 0.641 nan 8.270 nan 0.000 0.422 6 L N 0.238 121.476 121.223 0.024 0.000 2.083 6 L HA -0.154 4.188 4.340 0.004 0.000 0.209 6 L C 2.655 179.554 176.870 0.048 0.000 1.083 6 L CA 1.040 55.892 54.840 0.021 0.000 0.752 6 L CB -0.674 41.395 42.059 0.015 0.000 0.899 6 L HN 0.188 nan 8.230 nan 0.000 0.433 7 A N 0.363 123.253 122.820 0.117 0.000 1.877 7 A HA -0.217 4.105 4.320 0.004 0.000 0.216 7 A C 2.068 179.771 177.584 0.198 0.000 1.186 7 A CA 1.976 54.133 52.037 0.199 0.000 0.620 7 A CB -0.573 18.649 19.000 0.371 0.000 0.822 7 A HN 0.411 nan 8.150 nan 0.000 0.443 8 N N 0.426 119.259 118.700 0.221 0.000 2.084 8 N HA -0.098 4.645 4.740 0.004 0.000 0.190 8 N C 1.972 177.628 175.510 0.243 0.000 1.030 8 N CA 1.717 54.935 53.050 0.280 0.000 0.849 8 N CB -0.543 38.083 38.487 0.233 0.000 1.012 8 N HN 0.455 nan 8.380 nan 0.000 0.423 9 S N 0.722 116.501 115.700 0.131 0.000 2.383 9 S HA -0.014 4.458 4.470 0.004 0.000 0.227 9 S C 2.092 176.726 174.600 0.057 0.000 1.026 9 S CA 0.990 59.245 58.200 0.091 0.000 0.981 9 S CB -0.316 62.895 63.200 0.018 0.000 0.818 9 S HN 0.498 nan 8.310 nan 0.000 0.472 10 A N 1.287 124.080 122.820 -0.044 0.000 1.877 10 A HA -0.069 4.253 4.320 0.004 0.000 0.216 10 A C 1.909 179.384 177.584 -0.182 0.000 1.186 10 A CA 1.470 53.362 52.037 -0.241 0.000 0.620 10 A CB -0.886 17.753 19.000 -0.602 0.000 0.822 10 A HN 0.495 nan 8.150 nan 0.000 0.443 11 F N 1.181 121.048 119.950 -0.138 0.000 2.134 11 F HA -0.055 4.474 4.527 0.005 0.000 0.299 11 F C 2.479 178.364 175.800 0.141 0.000 1.097 11 F CA 1.083 59.134 58.000 0.085 0.000 1.264 11 F CB -0.620 38.463 39.000 0.138 0.000 1.001 11 F HN 0.252 nan 8.300 nan 0.000 0.479 12 A N 0.170 123.023 122.820 0.054 0.000 1.892 12 A HA -0.192 4.130 4.320 0.004 0.000 0.218 12 A C 2.346 179.967 177.584 0.060 0.000 1.188 12 A CA 2.399 54.503 52.037 0.112 0.000 0.631 12 A CB -1.494 17.710 19.000 0.340 0.000 0.822 12 A HN 0.306 nan 8.150 nan 0.000 0.447 13 V N 0.542 120.521 119.914 0.108 0.000 2.295 13 V HA -0.253 3.870 4.120 0.004 0.000 0.246 13 V C 2.225 178.315 176.094 -0.007 0.000 1.049 13 V CA 2.307 64.663 62.300 0.093 0.000 1.024 13 V CB -0.919 30.980 31.823 0.126 0.000 0.648 13 V HN 0.511 nan 8.190 nan 0.000 0.447 14 D N -0.069 120.296 120.400 -0.059 0.000 2.116 14 D HA -0.183 4.459 4.640 0.004 0.000 0.193 14 D C 1.935 178.109 176.300 -0.210 0.000 0.998 14 D CA 1.335 55.289 54.000 -0.078 0.000 0.836 14 D CB -0.389 40.422 40.800 0.018 0.000 0.951 14 D HN 0.327 nan 8.370 nan 0.000 0.449 15 L N -0.133 120.847 121.223 -0.406 0.000 2.027 15 L HA -0.065 4.278 4.340 0.004 0.000 0.206 15 L C 2.113 178.637 176.870 -0.576 0.000 1.074 15 L CA 1.280 55.790 54.840 -0.550 0.000 0.745 15 L CB -0.814 40.760 42.059 -0.807 0.000 0.898 15 L HN -0.034 nan 8.230 nan 0.000 0.433 16 F N 0.602 120.160 119.950 -0.654 0.000 2.120 16 F HA -0.285 4.244 4.527 0.003 0.000 0.300 16 F C 2.326 177.887 175.800 -0.398 0.000 1.095 16 F CA 2.024 59.639 58.000 -0.641 0.000 1.249 16 F CB -0.275 38.192 39.000 -0.888 0.000 0.995 16 F HN 0.054 nan 8.300 nan 0.000 0.480 17 K N -0.469 119.746 120.400 -0.309 0.000 2.097 17 K HA -0.173 4.149 4.320 0.004 0.000 0.205 17 K C 2.122 178.536 176.600 -0.310 0.000 1.050 17 K CA 1.204 57.316 56.287 -0.292 0.000 0.938 17 K CB -0.266 32.178 32.500 -0.093 0.000 0.718 17 K HN 0.337 nan 8.250 nan 0.000 0.442 18 Q N 0.843 120.468 119.800 -0.292 0.000 2.084 18 Q HA -0.054 4.288 4.340 0.004 0.000 0.202 18 Q C 1.412 177.226 176.000 -0.309 0.000 0.978 18 Q CA 1.013 56.660 55.803 -0.259 0.000 0.844 18 Q CB -0.324 28.273 28.738 -0.235 0.000 0.898 18 Q HN 0.300 nan 8.270 nan 0.000 0.426 22 K N 0.996 121.301 120.400 -0.159 0.000 2.057 22 K HA -0.033 4.290 4.320 0.004 0.000 0.206 22 K C 0.459 176.989 176.600 -0.116 0.000 1.050 22 K CA 1.299 57.508 56.287 -0.131 0.000 0.935 22 K CB 0.036 32.452 32.500 -0.141 0.000 0.715 22 K HN 0.036 nan 8.250 nan 0.000 0.439 23 E N -0.459 119.659 120.200 -0.136 0.000 3.108 23 E HA 0.259 4.612 4.350 0.004 0.000 0.228 23 E C -2.406 174.123 176.600 -0.117 0.000 1.176 23 E CA -1.808 54.526 56.400 -0.111 0.000 0.881 23 E CB 1.507 31.147 29.700 -0.100 0.000 1.354 23 E HN 0.253 nan 8.360 nan 0.000 0.400 24 P HA -0.060 nan 4.420 nan 0.000 0.218 24 P C 1.109 178.369 177.300 -0.066 0.000 1.149 24 P CA 0.842 63.888 63.100 -0.089 0.000 0.817 24 P CB 0.411 32.072 31.700 -0.065 0.000 0.785 25 L N -2.478 118.708 121.223 -0.061 0.000 2.640 25 L HA 0.281 4.624 4.340 0.004 0.000 0.230 25 L C 1.329 178.154 176.870 -0.076 0.000 1.123 25 L CA -0.361 54.447 54.840 -0.053 0.000 0.900 25 L CB -0.455 41.580 42.059 -0.040 0.000 1.146 25 L HN -0.066 nan 8.230 nan 0.000 0.484 26 G N -0.261 108.489 108.800 -0.083 0.000 2.476 26 G HA2 0.080 4.043 3.960 0.004 0.000 0.269 26 G HA3 0.080 4.043 3.960 0.004 0.000 0.269 26 G C -0.031 174.810 174.900 -0.097 0.000 1.195 26 G CA -0.457 44.590 45.100 -0.090 0.000 0.843 26 G HN 0.072 nan 8.290 nan 0.000 0.545 27 N N 0.916 119.546 118.700 -0.116 0.000 2.744 27 N HA 0.071 4.814 4.740 0.004 0.000 0.290 27 N C 0.494 176.029 175.510 0.041 0.000 1.206 27 N CA -0.080 52.914 53.050 -0.094 0.000 1.119 27 N CB 0.615 39.002 38.487 -0.167 0.000 1.449 27 N HN 0.174 nan 8.380 nan 0.000 0.514 28 V N 1.955 121.908 119.914 0.066 0.000 2.694 28 V HA 0.031 4.153 4.120 0.004 0.000 0.306 28 V C 0.384 176.651 176.094 0.288 0.000 1.054 28 V CA 0.090 62.474 62.300 0.140 0.000 1.161 28 V CB 0.524 32.390 31.823 0.071 0.000 0.916 28 V HN 0.360 nan 8.190 nan 0.000 0.490 29 L N 7.309 128.748 121.223 0.360 0.000 2.588 29 L HA 0.732 5.074 4.340 0.004 0.000 0.263 29 L C -0.951 176.280 176.870 0.601 0.000 0.935 29 L CA -0.294 54.832 54.840 0.478 0.000 0.891 29 L CB 1.789 44.111 42.059 0.438 0.000 1.318 29 L HN 0.619 nan 8.230 nan 0.000 0.409 30 F N 1.333 121.507 119.950 0.374 0.000 2.745 30 F HA 0.782 5.311 4.527 0.004 0.000 0.316 30 F C -0.970 175.153 175.800 0.539 0.000 1.155 30 F CA -0.922 57.347 58.000 0.448 0.000 0.937 30 F CB 1.786 40.899 39.000 0.187 0.000 1.361 30 F HN 0.368 nan 8.300 nan 0.000 0.472 31 S N 2.388 118.411 115.700 0.538 0.000 2.516 31 S HA 0.402 4.875 4.470 0.004 0.000 0.268 31 S C -1.887 172.796 174.600 0.138 0.000 1.251 31 S CA -1.706 56.574 58.200 0.135 0.000 1.153 31 S CB 0.552 63.807 63.200 0.092 0.000 1.009 31 S HN 0.522 nan 8.310 nan 0.000 0.479 32 P HA -0.076 nan 4.420 nan 0.000 0.218 32 P C 1.515 178.998 177.300 0.305 0.000 1.149 32 P CA 0.434 63.638 63.100 0.173 0.000 0.817 32 P CB 0.073 31.823 31.700 0.084 0.000 0.785 33 I N -0.069 120.599 120.570 0.163 0.000 2.286 33 I HA -0.223 3.949 4.170 0.004 0.000 0.248 33 I C 2.175 178.408 176.117 0.193 0.000 1.115 33 I CA 1.292 62.711 61.300 0.197 0.000 1.392 33 I CB -0.959 37.087 38.000 0.076 0.000 1.065 33 I HN -0.040 nan 8.210 nan 0.000 0.418 34 C N -0.424 118.970 119.300 0.157 0.000 2.432 34 C HA -0.116 4.346 4.460 0.004 0.000 0.277 34 C C 2.655 177.756 174.990 0.185 0.000 1.249 34 C CA 0.787 59.890 59.018 0.142 0.000 1.725 34 C CB -1.247 26.570 27.740 0.127 0.000 2.028 34 C HN 0.580 nan 8.230 nan 0.000 0.477 35 L N 0.982 122.397 121.223 0.319 0.000 2.046 35 L HA -0.089 4.254 4.340 0.004 0.000 0.208 35 L C 2.572 179.522 176.870 0.134 0.000 1.077 35 L CA 1.906 56.918 54.840 0.287 0.000 0.747 35 L CB -0.801 41.501 42.059 0.404 0.000 0.896 35 L HN 0.232 nan 8.230 nan 0.000 0.432 36 S N -1.348 114.459 115.700 0.178 0.000 2.368 36 S HA -0.168 4.304 4.470 0.004 0.000 0.225 36 S C 1.775 176.275 174.600 -0.168 0.000 1.030 36 S CA 1.634 59.867 58.200 0.054 0.000 0.999 36 S CB -0.406 63.017 63.200 0.372 0.000 0.844 36 S HN 0.588 nan 8.310 nan 0.000 0.459 37 T N 1.842 116.226 114.554 -0.283 0.000 2.674 37 T HA -0.065 4.288 4.350 0.004 0.000 0.265 37 T C 2.179 176.647 174.700 -0.387 0.000 1.039 37 T CA 1.517 63.202 62.100 -0.693 0.000 1.150 37 T CB -0.525 68.176 68.868 -0.278 0.000 0.864 37 T HN 0.307 nan 8.240 nan 0.000 0.427 38 S N 1.265 116.857 115.700 -0.179 0.000 2.365 38 S HA -0.059 4.413 4.470 0.004 0.000 0.225 38 S C 1.902 176.408 174.600 -0.157 0.000 1.039 38 S CA 0.904 59.020 58.200 -0.141 0.000 1.033 38 S CB -0.454 62.725 63.200 -0.035 0.000 0.887 38 S HN 0.148 nan 8.310 nan 0.000 0.447 39 L N 1.877 123.028 121.223 -0.120 0.000 2.291 39 L HA 0.018 4.361 4.340 0.004 0.000 0.214 39 L C 2.545 179.381 176.870 -0.058 0.000 1.120 39 L CA 1.395 56.179 54.840 -0.094 0.000 0.799 39 L CB -1.299 40.681 42.059 -0.132 0.000 0.925 39 L HN 0.450 nan 8.230 nan 0.000 0.446 40 S N -1.225 114.432 115.700 -0.071 0.000 2.406 40 S HA -0.129 4.344 4.470 0.004 0.000 0.228 40 S C 1.958 176.494 174.600 -0.106 0.000 1.020 40 S CA 0.695 58.949 58.200 0.090 0.000 0.965 40 S CB -0.632 62.645 63.200 0.129 0.000 0.798 40 S HN 0.289 nan 8.310 nan 0.000 0.488 41 L N 2.349 123.307 121.223 -0.442 0.000 2.056 41 L HA 0.250 4.593 4.340 0.004 0.000 0.207 41 L C 2.642 179.443 176.870 -0.115 0.000 1.078 41 L CA 1.726 56.160 54.840 -0.678 0.000 0.749 41 L CB -1.403 40.098 42.059 -0.929 0.000 0.901 41 L HN 0.327 nan 8.230 nan 0.000 0.433 42 A N -0.980 121.817 122.820 -0.037 0.000 1.940 42 A HA -0.293 4.030 4.320 0.004 0.000 0.219 42 A C 2.346 180.031 177.584 0.169 0.000 1.176 42 A CA 1.873 53.982 52.037 0.121 0.000 0.631 42 A CB -0.768 18.298 19.000 0.110 0.000 0.814 42 A HN 0.683 nan 8.150 nan 0.000 0.446 43 Q N -0.184 119.672 119.800 0.093 0.000 2.170 43 Q HA -0.120 4.222 4.340 0.004 0.000 0.203 43 Q C 1.890 177.955 176.000 0.107 0.000 0.976 43 Q CA 1.679 57.531 55.803 0.081 0.000 0.858 43 Q CB -0.195 28.621 28.738 0.130 0.000 0.907 43 Q HN 0.459 nan 8.270 nan 0.000 0.433 44 V N -0.037 119.976 119.914 0.166 0.000 2.490 44 V HA -0.191 3.931 4.120 0.004 0.000 0.250 44 V C 2.073 178.347 176.094 0.300 0.000 1.061 44 V CA 1.850 64.294 62.300 0.240 0.000 1.064 44 V CB -0.670 31.311 31.823 0.264 0.000 0.670 44 V HN 0.551 nan 8.190 nan 0.000 0.461 45 G N -1.080 107.879 108.800 0.265 0.000 3.042 45 G HA2 0.408 4.370 3.960 0.004 0.000 0.212 45 G HA3 0.408 4.370 3.960 0.004 0.000 0.212 45 G C 0.483 175.376 174.900 -0.012 0.000 1.166 45 G CA 0.632 45.691 45.100 -0.068 0.000 0.767 45 G HN 0.606 nan 8.290 nan 0.000 0.546 46 A N 0.009 122.801 122.820 -0.046 0.000 2.269 46 A HA 0.845 5.168 4.320 0.004 0.000 0.319 46 A C 0.032 177.514 177.584 -0.170 0.000 1.110 46 A CA -0.458 51.409 52.037 -0.284 0.000 0.847 46 A CB 1.302 20.016 19.000 -0.477 0.000 1.161 46 A HN 0.191 nan 8.150 nan 0.000 0.497 47 K N -0.651 119.626 120.400 -0.206 0.000 2.469 47 K HA 0.632 4.954 4.320 0.004 0.000 0.268 47 K C 0.483 176.999 176.600 -0.141 0.000 1.027 47 K CA -0.286 55.926 56.287 -0.124 0.000 0.893 47 K CB 1.907 34.360 32.500 -0.078 0.000 1.460 47 K HN 1.585 nan 8.250 nan 0.000 0.449 48 G N 1.416 110.155 108.800 -0.101 0.000 2.596 48 G HA2 -0.337 3.626 3.960 0.004 0.000 0.295 48 G HA3 -0.337 3.626 3.960 0.004 0.000 0.295 48 G C 0.341 175.149 174.900 -0.154 0.000 1.240 48 G CA 0.786 45.823 45.100 -0.106 0.000 0.985 48 G HN 0.709 nan 8.290 nan 0.000 0.555 49 D N 0.136 120.408 120.400 -0.213 0.000 2.219 49 D HA 0.024 4.667 4.640 0.004 0.000 0.205 49 D C 2.709 178.768 176.300 -0.401 0.000 0.970 49 D CA 1.790 55.574 54.000 -0.361 0.000 0.851 49 D CB -0.594 39.840 40.800 -0.611 0.000 0.943 49 D HN 0.443 nan 8.370 nan 0.000 0.488 50 T N 0.608 114.970 114.554 -0.320 0.000 2.674 50 T HA -0.129 4.223 4.350 0.004 0.000 0.265 50 T C 2.066 176.608 174.700 -0.262 0.000 1.039 50 T CA 1.589 63.514 62.100 -0.291 0.000 1.150 50 T CB -0.294 68.322 68.868 -0.419 0.000 0.864 50 T HN 0.182 nan 8.240 nan 0.000 0.427 51 A N 2.029 124.713 122.820 -0.228 0.000 1.902 51 A HA -0.142 4.181 4.320 0.004 0.000 0.217 51 A C 2.314 179.843 177.584 -0.092 0.000 1.181 51 A CA 1.531 53.484 52.037 -0.139 0.000 0.623 51 A CB -0.709 18.232 19.000 -0.099 0.000 0.818 51 A HN 0.454 nan 8.150 nan 0.000 0.443 52 N N -0.374 118.258 118.700 -0.113 0.000 2.216 52 N HA -0.123 4.619 4.740 0.004 0.000 0.183 52 N C 1.695 177.144 175.510 -0.101 0.000 1.017 52 N CA 1.346 54.343 53.050 -0.088 0.000 0.861 52 N CB -0.164 38.265 38.487 -0.098 0.000 0.986 52 N HN 0.634 nan 8.380 nan 0.000 0.428 53 E N 0.361 120.478 120.200 -0.139 0.000 2.110 53 E HA -0.116 4.237 4.350 0.004 0.000 0.193 53 E C 2.106 178.640 176.600 -0.111 0.000 0.988 53 E CA 0.732 57.059 56.400 -0.122 0.000 0.804 53 E CB 0.053 29.677 29.700 -0.127 0.000 0.745 53 E HN 0.401 nan 8.360 nan 0.000 0.458 54 I N 0.617 121.119 120.570 -0.115 0.000 2.113 54 I HA -0.214 3.959 4.170 0.004 0.000 0.238 54 I C 2.615 178.635 176.117 -0.162 0.000 1.070 54 I CA 1.297 62.522 61.300 -0.125 0.000 1.332 54 I CB -0.729 37.219 38.000 -0.086 0.000 1.044 54 I HN 0.168 nan 8.210 nan 0.000 0.402 55 G N 0.139 108.903 108.800 -0.061 0.000 2.513 55 G HA2 -0.279 3.683 3.960 0.004 0.000 0.219 55 G HA3 -0.279 3.683 3.960 0.004 0.000 0.219 55 G C 1.598 176.414 174.900 -0.139 0.000 1.160 55 G CA 0.669 45.764 45.100 -0.007 0.000 0.767 55 G HN 0.320 nan 8.290 nan 0.000 0.571 56 Q N -0.044 119.674 119.800 -0.137 0.000 2.046 56 Q HA -0.036 4.307 4.340 0.004 0.000 0.200 56 Q C 3.047 178.862 176.000 -0.308 0.000 0.975 56 Q CA 1.176 56.865 55.803 -0.190 0.000 0.836 56 Q CB -0.748 27.909 28.738 -0.136 0.000 0.896 56 Q HN 0.418 nan 8.270 nan 0.000 0.428 57 V N 1.148 120.929 119.914 -0.221 0.000 2.490 57 V HA -0.201 3.922 4.120 0.004 0.000 0.250 57 V C 2.194 178.209 176.094 -0.131 0.000 1.061 57 V CA 1.277 63.495 62.300 -0.137 0.000 1.064 57 V CB -0.402 31.396 31.823 -0.041 0.000 0.670 57 V HN 0.262 nan 8.190 nan 0.000 0.461 58 L N -0.993 119.982 121.223 -0.412 0.000 2.591 58 L HA 0.202 4.545 4.340 0.004 0.000 0.228 58 L C 0.820 177.454 176.870 -0.394 0.000 1.133 58 L CA 0.249 54.682 54.840 -0.679 0.000 0.880 58 L CB -0.429 40.813 42.059 -1.361 0.000 1.033 58 L HN 0.471 nan 8.230 nan 0.000 0.450 59 H N -2.035 116.875 119.070 -0.267 0.000 2.886 59 H HA -0.185 4.374 4.556 0.004 0.000 0.294 59 H C 0.851 176.236 175.328 0.094 0.000 1.246 59 H CA 0.577 56.599 56.048 -0.044 0.000 1.142 59 H CB -2.128 27.662 29.762 0.046 0.000 1.358 59 H HN 0.407 nan 8.280 nan 0.000 0.406 60 F N 0.542 120.547 119.950 0.092 0.000 2.811 60 F HA -0.059 4.471 4.527 0.004 0.000 0.301 60 F C 2.419 178.249 175.800 0.050 0.000 1.151 60 F CA 0.421 58.466 58.000 0.075 0.000 1.412 60 F CB 0.230 39.270 39.000 0.067 0.000 1.113 60 F HN 0.450 nan 8.300 nan 0.000 0.579 61 E N 1.139 121.461 120.200 0.203 0.000 2.086 61 E HA -0.303 4.049 4.350 0.004 0.000 0.205 61 E C 1.249 177.910 176.600 0.103 0.000 1.027 61 E CA 1.991 58.462 56.400 0.118 0.000 0.830 61 E CB -0.767 28.979 29.700 0.076 0.000 0.751 61 E HN 0.319 nan 8.360 nan 0.000 0.456 62 N N -0.578 118.189 118.700 0.111 0.000 2.320 62 N HA 0.249 4.991 4.740 0.004 0.000 0.237 62 N C -1.304 174.245 175.510 0.064 0.000 1.129 62 N CA 0.004 53.099 53.050 0.075 0.000 0.854 62 N CB 1.256 39.782 38.487 0.065 0.000 1.083 62 N HN 0.270 nan 8.380 nan 0.000 0.504 63 V N 0.099 120.055 119.914 0.070 0.000 2.378 63 V HA 0.598 4.720 4.120 0.004 0.000 0.288 63 V C 0.460 176.542 176.094 -0.020 0.000 1.016 63 V CA -1.114 61.194 62.300 0.015 0.000 0.840 63 V CB 0.877 32.691 31.823 -0.016 0.000 0.994 63 V HN 0.164 nan 8.190 nan 0.000 0.431 64 K N 2.136 122.524 120.400 -0.021 0.000 2.130 64 K HA 0.510 4.833 4.320 0.004 0.000 0.268 64 K C 0.297 176.880 176.600 -0.028 0.000 0.983 64 K CA -0.397 55.877 56.287 -0.020 0.000 0.893 64 K CB 0.444 32.938 32.500 -0.010 0.000 1.066 64 K HN 0.855 nan 8.250 nan 0.000 0.450 65 D N 1.949 122.336 120.400 -0.022 0.000 3.038 65 D HA -0.131 4.511 4.640 0.004 0.000 0.229 65 D C 0.872 177.159 176.300 -0.023 0.000 1.182 65 D CA 0.886 54.886 54.000 0.001 0.000 0.852 65 D CB -1.021 39.796 40.800 0.028 0.000 0.932 65 D HN 0.317 nan 8.370 nan 0.000 0.406 66 V N 2.286 122.145 119.914 -0.090 0.000 2.295 66 V HA -0.157 3.966 4.120 0.004 0.000 0.246 66 V C -0.497 175.610 176.094 0.021 0.000 1.049 66 V CA 2.082 64.269 62.300 -0.188 0.000 1.024 66 V CB -0.863 30.688 31.823 -0.453 0.000 0.648 66 V HN 0.377 nan 8.190 nan 0.000 0.447 67 P HA -0.180 nan 4.420 nan 0.000 0.216 67 P C 1.698 178.982 177.300 -0.027 0.000 1.150 67 P CA 1.430 64.572 63.100 0.070 0.000 0.837 67 P CB -0.122 31.637 31.700 0.097 0.000 0.786 68 F N 0.516 120.400 119.950 -0.110 0.000 2.234 68 F HA 0.030 4.560 4.527 0.004 0.000 0.299 68 F C 2.194 177.919 175.800 -0.125 0.000 1.087 68 F CA 1.650 59.579 58.000 -0.118 0.000 1.340 68 F CB -0.990 37.955 39.000 -0.092 0.000 1.031 68 F HN -0.148 nan 8.300 nan 0.000 0.500 69 G N -0.508 108.189 108.800 -0.172 0.000 2.418 69 G HA2 -0.284 3.679 3.960 0.004 0.000 0.217 69 G HA3 -0.284 3.679 3.960 0.004 0.000 0.217 69 G C 1.703 176.372 174.900 -0.384 0.000 1.158 69 G CA 0.845 45.750 45.100 -0.324 0.000 0.771 69 G HN 0.417 nan 8.290 nan 0.000 0.545 70 F N 0.480 120.302 119.950 -0.214 0.000 2.259 70 F HA -0.002 4.528 4.527 0.004 0.000 0.298 70 F C 2.915 178.540 175.800 -0.292 0.000 1.088 70 F CA 1.326 59.208 58.000 -0.197 0.000 1.358 70 F CB -0.052 38.874 39.000 -0.123 0.000 1.040 70 F HN 0.168 nan 8.300 nan 0.000 0.505 71 Q N 0.179 119.839 119.800 -0.233 0.000 2.077 71 Q HA -0.216 4.127 4.340 0.004 0.000 0.206 71 Q C 1.902 177.719 176.000 -0.305 0.000 0.989 71 Q CA 2.562 58.183 55.803 -0.304 0.000 0.853 71 Q CB -0.205 28.323 28.738 -0.350 0.000 0.907 71 Q HN 0.312 nan 8.270 nan 0.000 0.418 72 T N -0.051 114.249 114.554 -0.424 0.000 2.737 72 T HA -0.084 4.268 4.350 0.004 0.000 0.265 72 T C 1.894 176.479 174.700 -0.192 0.000 1.038 72 T CA 1.304 63.196 62.100 -0.346 0.000 1.144 72 T CB -0.256 68.359 68.868 -0.421 0.000 0.866 72 T HN 0.118 nan 8.240 nan 0.000 0.434 73 V N 1.902 121.720 119.914 -0.160 0.000 2.343 73 V HA -0.192 3.930 4.120 0.004 0.000 0.247 73 V C 2.815 178.844 176.094 -0.109 0.000 1.051 73 V CA 2.059 64.300 62.300 -0.099 0.000 1.036 73 V CB -1.296 30.497 31.823 -0.050 0.000 0.654 73 V HN 0.524 nan 8.190 nan 0.000 0.451 74 T N -0.726 113.787 114.554 -0.068 0.000 2.746 74 T HA -0.203 4.150 4.350 0.004 0.000 0.267 74 T C 2.143 176.781 174.700 -0.103 0.000 1.039 74 T CA 1.790 63.848 62.100 -0.070 0.000 1.142 74 T CB -0.315 68.528 68.868 -0.042 0.000 0.866 74 T HN 0.498 nan 8.240 nan 0.000 0.444 75 S N 1.060 116.690 115.700 -0.116 0.000 2.353 75 S HA -0.199 4.274 4.470 0.004 0.000 0.222 75 S C 1.835 176.368 174.600 -0.111 0.000 1.035 75 S CA 1.604 59.739 58.200 -0.108 0.000 1.025 75 S CB -0.658 62.471 63.200 -0.117 0.000 0.902 75 S HN 0.373 nan 8.310 nan 0.000 0.440 76 D N 0.422 120.751 120.400 -0.118 0.000 2.116 76 D HA -0.083 4.559 4.640 0.004 0.000 0.193 76 D C 2.004 178.183 176.300 -0.202 0.000 0.998 76 D CA 1.138 55.071 54.000 -0.112 0.000 0.836 76 D CB -0.673 40.111 40.800 -0.027 0.000 0.951 76 D HN 0.300 nan 8.370 nan 0.000 0.449 77 V N 1.115 120.871 119.914 -0.263 0.000 2.591 77 V HA -0.131 3.992 4.120 0.004 0.000 0.249 77 V C 1.778 177.770 176.094 -0.170 0.000 1.053 77 V CA 1.137 63.267 62.300 -0.283 0.000 1.068 77 V CB -0.203 31.440 31.823 -0.301 0.000 0.689 77 V HN 0.119 nan 8.190 nan 0.000 0.462 78 N N 0.222 118.847 118.700 -0.126 0.000 2.244 78 N HA -0.107 4.636 4.740 0.004 0.000 0.183 78 N C 1.749 177.213 175.510 -0.077 0.000 1.016 78 N CA 1.064 54.064 53.050 -0.083 0.000 0.866 78 N CB -0.180 38.270 38.487 -0.062 0.000 0.980 78 N HN 0.497 nan 8.380 nan 0.000 0.430 79 K N 0.121 120.463 120.400 -0.098 0.000 2.148 79 K HA -0.030 4.293 4.320 0.004 0.000 0.204 79 K C 1.600 178.129 176.600 -0.118 0.000 1.050 79 K CA 0.424 56.651 56.287 -0.100 0.000 0.942 79 K CB -0.047 32.382 32.500 -0.119 0.000 0.724 79 K HN 0.009 nan 8.250 nan 0.000 0.446 80 L N 1.209 122.342 121.223 -0.150 0.000 2.201 80 L HA -0.103 4.240 4.340 0.004 0.000 0.212 80 L C 2.328 179.161 176.870 -0.061 0.000 1.105 80 L CA 1.456 56.194 54.840 -0.169 0.000 0.775 80 L CB -0.717 41.236 42.059 -0.175 0.000 0.913 80 L HN 0.092 nan 8.230 nan 0.000 0.440 81 S N -1.703 113.972 115.700 -0.043 0.000 2.420 81 S HA -0.199 4.274 4.470 0.004 0.000 0.237 81 S C 2.023 176.649 174.600 0.043 0.000 1.023 81 S CA 1.840 60.040 58.200 -0.000 0.000 0.991 81 S CB -0.258 62.937 63.200 -0.009 0.000 0.792 81 S HN 0.560 nan 8.310 nan 0.000 0.488 82 S N -0.291 115.432 115.700 0.038 0.000 2.470 82 S HA 0.204 4.677 4.470 0.004 0.000 0.225 82 S C 1.139 175.824 174.600 0.141 0.000 1.006 82 S CA 0.558 58.800 58.200 0.070 0.000 0.934 82 S CB -0.271 62.953 63.200 0.041 0.000 0.778 82 S HN 0.695 nan 8.310 nan 0.000 0.517 83 F N 0.813 120.726 119.950 -0.061 0.000 2.343 83 F HA 0.373 4.902 4.527 0.004 0.000 0.286 83 F C 0.015 175.881 175.800 0.111 0.000 1.057 83 F CA -0.218 57.754 58.000 -0.047 0.000 1.365 83 F CB 0.001 38.873 39.000 -0.213 0.000 1.114 83 F HN -0.003 nan 8.300 nan 0.000 0.545 84 Y N 0.785 121.062 120.300 -0.039 0.000 2.354 84 Y HA 0.345 4.898 4.550 0.004 0.000 0.322 84 Y C 0.877 176.762 175.900 -0.026 0.000 1.253 84 Y CA -2.178 55.869 58.100 -0.088 0.000 1.272 84 Y CB 0.602 39.075 38.460 0.020 0.000 1.255 84 Y HN -0.267 nan 8.280 nan 0.000 0.500 85 S N 3.042 118.842 115.700 0.166 0.000 3.530 85 S HA 0.349 4.822 4.470 0.004 0.000 0.279 85 S C -0.830 173.789 174.600 0.030 0.000 1.280 85 S CA -0.206 58.068 58.200 0.122 0.000 0.946 85 S CB -1.036 62.223 63.200 0.098 0.000 1.501 85 S HN 0.403 nan 8.310 nan 0.000 0.498 86 L N 3.011 124.145 121.223 -0.147 0.000 2.493 86 L HA 0.646 4.988 4.340 0.004 0.000 0.265 86 L C -1.645 174.963 176.870 -0.437 0.000 0.954 86 L CA -0.251 54.389 54.840 -0.334 0.000 0.844 86 L CB 1.433 43.425 42.059 -0.113 0.000 1.302 86 L HN 0.012 nan 8.230 nan 0.000 0.405 87 K N 5.548 125.578 120.400 -0.616 0.000 2.468 87 K HA 0.649 4.972 4.320 0.004 0.000 0.252 87 K C -1.576 174.989 176.600 -0.057 0.000 0.932 87 K CA -0.317 55.852 56.287 -0.196 0.000 0.794 87 K CB 2.388 34.914 32.500 0.042 0.000 1.241 87 K HN 0.652 nan 8.250 nan 0.000 0.428 88 L N 4.405 125.611 121.223 -0.029 0.000 2.401 88 L HA 0.437 4.779 4.340 0.004 0.000 0.263 88 L C -0.594 176.277 176.870 0.001 0.000 1.004 88 L CA -0.647 54.179 54.840 -0.024 0.000 0.881 88 L CB 0.918 42.917 42.059 -0.101 0.000 1.219 88 L HN 0.306 nan 8.230 nan 0.000 0.441 89 I N 2.663 123.253 120.570 0.032 0.000 2.321 89 I HA 0.368 4.540 4.170 0.004 0.000 0.291 89 I C -0.043 176.076 176.117 0.003 0.000 0.998 89 I CA -0.603 60.716 61.300 0.033 0.000 1.227 89 I CB 1.488 39.535 38.000 0.079 0.000 1.368 89 I HN 0.493 nan 8.210 nan 0.000 0.466 90 K N 6.640 127.035 120.400 -0.009 0.000 2.376 90 K HA 0.615 4.938 4.320 0.004 0.000 0.257 90 K C -0.578 175.977 176.600 -0.076 0.000 0.939 90 K CA -0.750 55.521 56.287 -0.027 0.000 0.809 90 K CB 2.319 34.807 32.500 -0.020 0.000 1.121 90 K HN 0.324 nan 8.250 nan 0.000 0.425 91 R N 2.392 122.813 120.500 -0.131 0.000 2.628 91 R HA 0.410 4.753 4.340 0.004 0.000 0.288 91 R C -1.450 174.639 176.300 -0.352 0.000 0.980 91 R CA -1.052 54.843 56.100 -0.343 0.000 0.891 91 R CB 1.715 31.639 30.300 -0.626 0.000 1.188 91 R HN 0.454 nan 8.270 nan 0.000 0.450 92 L N 3.668 124.681 121.223 -0.349 0.000 2.295 92 L HA 0.418 4.760 4.340 0.004 0.000 0.281 92 L C -1.315 175.429 176.870 -0.210 0.000 1.018 92 L CA -0.394 54.329 54.840 -0.195 0.000 0.841 92 L CB 0.442 42.439 42.059 -0.104 0.000 1.218 92 L HN 0.457 nan 8.230 nan 0.000 0.424 93 Y N 4.483 124.836 120.300 0.088 0.000 2.341 93 Y HA 0.539 5.091 4.550 0.004 0.000 0.340 93 Y C 0.257 176.265 175.900 0.180 0.000 0.997 93 Y CA -0.746 57.426 58.100 0.119 0.000 1.149 93 Y CB 1.429 40.007 38.460 0.196 0.000 1.171 93 Y HN 0.414 nan 8.280 nan 0.000 0.494 94 V N 0.041 120.099 119.914 0.240 0.000 2.680 94 V HA 0.500 4.622 4.120 0.004 0.000 0.309 94 V C -0.562 175.612 176.094 0.134 0.000 1.052 94 V CA -1.085 61.321 62.300 0.176 0.000 0.908 94 V CB 1.839 33.699 31.823 0.061 0.000 1.001 94 V HN 0.718 nan 8.190 nan 0.000 0.431 95 D N 3.289 123.809 120.400 0.201 0.000 2.400 95 D HA 0.183 4.825 4.640 0.004 0.000 0.238 95 D C 1.355 177.676 176.300 0.035 0.000 1.157 95 D CA 0.293 54.367 54.000 0.124 0.000 0.889 95 D CB 1.740 42.672 40.800 0.219 0.000 1.199 95 D HN 0.533 nan 8.370 nan 0.000 0.436 96 K N 0.618 121.016 120.400 -0.003 0.000 2.113 96 K HA -0.143 4.179 4.320 0.004 0.000 0.208 96 K C 2.152 178.758 176.600 0.011 0.000 1.047 96 K CA 1.424 57.709 56.287 -0.003 0.000 0.928 96 K CB -1.022 31.469 32.500 -0.015 0.000 0.716 96 K HN 0.662 nan 8.250 nan 0.000 0.446 97 S N 0.996 116.708 115.700 0.020 0.000 2.547 97 S HA 0.010 4.482 4.470 0.004 0.000 0.235 97 S C 1.739 176.346 174.600 0.012 0.000 0.980 97 S CA 0.797 59.008 58.200 0.018 0.000 0.941 97 S CB -0.540 62.674 63.200 0.023 0.000 0.763 97 S HN 0.343 nan 8.310 nan 0.000 0.532 98 L N 1.038 122.267 121.223 0.009 0.000 2.291 98 L HA 0.055 4.397 4.340 0.004 0.000 0.214 98 L C 0.215 177.082 176.870 -0.004 0.000 1.120 98 L CA 0.503 55.339 54.840 -0.008 0.000 0.799 98 L CB -1.445 40.600 42.059 -0.024 0.000 0.925 98 L HN 0.405 nan 8.230 nan 0.000 0.446 99 N N 1.100 119.805 118.700 0.009 0.000 2.666 99 N HA -0.200 4.543 4.740 0.004 0.000 0.274 99 N C -0.448 175.076 175.510 0.023 0.000 1.043 99 N CA -0.333 52.727 53.050 0.017 0.000 0.782 99 N CB -0.806 37.689 38.487 0.014 0.000 0.912 99 N HN 0.021 nan 8.380 nan 0.000 0.556 100 L N 0.802 122.048 121.223 0.038 0.000 2.628 100 L HA -0.056 4.287 4.340 0.004 0.000 0.292 100 L C 1.136 178.062 176.870 0.093 0.000 1.250 100 L CA 0.781 55.663 54.840 0.070 0.000 0.892 100 L CB 0.438 42.587 42.059 0.149 0.000 1.138 100 L HN 0.427 nan 8.230 nan 0.000 0.502 101 S N 2.348 118.108 115.700 0.099 0.000 2.560 101 S HA 0.030 4.503 4.470 0.004 0.000 0.284 101 S C 1.365 176.061 174.600 0.160 0.000 1.327 101 S CA 0.137 58.406 58.200 0.115 0.000 1.055 101 S CB 0.586 63.849 63.200 0.105 0.000 0.868 101 S HN 0.751 nan 8.310 nan 0.000 0.506 102 T N 3.226 117.842 114.554 0.104 0.000 2.777 102 T HA -0.101 4.252 4.350 0.004 0.000 0.266 102 T C 1.927 176.680 174.700 0.088 0.000 1.040 102 T CA 1.493 63.643 62.100 0.083 0.000 1.141 102 T CB -0.460 68.440 68.868 0.054 0.000 0.868 102 T HN 0.747 nan 8.240 nan 0.000 0.444 103 E N 0.631 120.891 120.200 0.101 0.000 2.072 103 E HA -0.094 4.259 4.350 0.004 0.000 0.191 103 E C 1.799 178.478 176.600 0.133 0.000 0.985 103 E CA 0.890 57.347 56.400 0.096 0.000 0.801 103 E CB -0.651 29.103 29.700 0.090 0.000 0.750 103 E HN 0.711 nan 8.360 nan 0.000 0.452 104 F N 0.572 120.540 119.950 0.030 0.000 2.102 104 F HA -0.067 4.463 4.527 0.004 0.000 0.298 104 F C 2.186 178.009 175.800 0.038 0.000 1.105 104 F CA 2.182 60.203 58.000 0.035 0.000 1.239 104 F CB -0.193 38.826 39.000 0.031 0.000 0.991 104 F HN 0.151 nan 8.300 nan 0.000 0.474 105 I N 0.135 120.721 120.570 0.026 0.000 2.179 105 I HA -0.334 3.838 4.170 0.004 0.000 0.242 105 I C 2.565 178.627 176.117 -0.091 0.000 1.088 105 I CA 1.639 62.895 61.300 -0.073 0.000 1.357 105 I CB -0.702 37.319 38.000 0.034 0.000 1.051 105 I HN 0.278 nan 8.210 nan 0.000 0.409 106 S N -0.674 115.005 115.700 -0.035 0.000 2.406 106 S HA -0.077 4.396 4.470 0.004 0.000 0.228 106 S C 2.038 176.616 174.600 -0.038 0.000 1.020 106 S CA 1.010 59.194 58.200 -0.026 0.000 0.965 106 S CB -0.324 62.876 63.200 -0.001 0.000 0.798 106 S HN 0.274 nan 8.310 nan 0.000 0.488 107 S N 1.833 117.505 115.700 -0.048 0.000 2.399 107 S HA -0.054 4.418 4.470 0.004 0.000 0.231 107 S C 2.044 176.615 174.600 -0.049 0.000 1.022 107 S CA 1.635 59.814 58.200 -0.036 0.000 0.983 107 S CB -0.484 62.711 63.200 -0.008 0.000 0.803 107 S HN 0.938 nan 8.310 nan 0.000 0.480 108 T N -1.916 112.557 114.554 -0.134 0.000 3.054 108 T HA 0.210 4.563 4.350 0.004 0.000 0.255 108 T C 1.383 176.070 174.700 -0.021 0.000 1.035 108 T CA 0.204 62.274 62.100 -0.049 0.000 0.941 108 T CB 0.230 68.910 68.868 -0.313 0.000 1.026 108 T HN 0.133 nan 8.240 nan 0.000 0.533 109 K N 1.468 121.835 120.400 -0.056 0.000 2.026 109 K HA -0.081 4.242 4.320 0.004 0.000 0.208 109 K C 2.871 179.456 176.600 -0.026 0.000 1.048 109 K CA 1.526 57.791 56.287 -0.036 0.000 0.929 109 K CB -0.698 31.783 32.500 -0.031 0.000 0.713 109 K HN 0.539 nan 8.250 nan 0.000 0.439 110 R N -0.650 119.832 120.500 -0.030 0.000 2.055 110 R HA 0.121 4.463 4.340 0.004 0.000 0.226 110 R C -0.130 176.116 176.300 -0.089 0.000 1.135 110 R CA 1.362 57.440 56.100 -0.036 0.000 0.959 110 R CB -1.690 28.605 30.300 -0.009 0.000 0.854 110 R HN 0.556 nan 8.270 nan 0.000 0.431 111 P HA -0.056 nan 4.420 nan 0.000 0.219 111 P C 0.101 177.048 177.300 -0.590 0.000 1.150 111 P CA 1.130 63.991 63.100 -0.399 0.000 0.814 111 P CB 0.058 31.431 31.700 -0.544 0.000 0.787 112 Y N -1.200 119.064 120.300 -0.059 0.000 2.669 112 Y HA 0.530 5.082 4.550 0.004 0.000 0.302 112 Y C 0.587 176.440 175.900 -0.079 0.000 1.000 112 Y CA -1.217 56.835 58.100 -0.080 0.000 1.222 112 Y CB -0.441 37.951 38.460 -0.113 0.000 1.209 112 Y HN -0.170 nan 8.280 nan 0.000 0.571 113 A N 0.441 123.266 122.820 0.008 0.000 2.561 113 A HA 0.258 4.581 4.320 0.004 0.000 0.251 113 A C 1.316 178.902 177.584 0.003 0.000 1.062 113 A CA 0.637 52.673 52.037 -0.003 0.000 0.761 113 A CB -0.123 18.863 19.000 -0.022 0.000 0.986 113 A HN 0.563 nan 8.150 nan 0.000 0.510 114 K N 0.943 121.342 120.400 -0.002 0.000 3.584 114 K HA -0.192 4.130 4.320 0.004 0.000 0.300 114 K C 0.804 177.385 176.600 -0.030 0.000 1.285 114 K CA 2.138 58.419 56.287 -0.009 0.000 1.008 114 K CB -2.178 30.322 32.500 -0.002 0.000 1.271 114 K HN 0.962 nan 8.250 nan 0.000 0.447 115 E N -0.655 119.530 120.200 -0.025 0.000 2.435 115 E HA 0.120 4.472 4.350 0.004 0.000 0.195 115 E C 0.473 176.997 176.600 -0.126 0.000 1.029 115 E CA 0.393 56.754 56.400 -0.065 0.000 0.865 115 E CB 0.157 29.851 29.700 -0.010 0.000 0.833 115 E HN 0.337 nan 8.360 nan 0.000 0.510 116 L N 1.403 122.573 121.223 -0.088 0.000 2.305 116 L HA 0.362 4.705 4.340 0.004 0.000 0.284 116 L C -0.982 175.853 176.870 -0.058 0.000 1.013 116 L CA -0.294 54.500 54.840 -0.077 0.000 0.819 116 L CB 1.423 43.459 42.059 -0.039 0.000 1.227 116 L HN -0.214 nan 8.230 nan 0.000 0.417 117 E N 2.247 122.407 120.200 -0.067 0.000 2.292 117 E HA 0.492 4.845 4.350 0.004 0.000 0.272 117 E C -1.325 175.320 176.600 0.074 0.000 0.881 117 E CA -0.603 55.804 56.400 0.012 0.000 0.754 117 E CB 1.715 31.437 29.700 0.037 0.000 1.201 117 E HN 0.622 nan 8.360 nan 0.000 0.425 118 T N 2.446 117.033 114.554 0.054 0.000 2.799 118 T HA 0.514 4.867 4.350 0.004 0.000 0.286 118 T C -0.439 174.245 174.700 -0.026 0.000 0.973 118 T CA -0.524 61.590 62.100 0.025 0.000 1.035 118 T CB 0.885 69.763 68.868 0.016 0.000 0.932 118 T HN 0.360 nan 8.240 nan 0.000 0.469 119 V N -0.124 119.711 119.914 -0.132 0.000 3.182 119 V HA 0.696 4.818 4.120 0.004 0.000 0.308 119 V C -1.241 174.639 176.094 -0.357 0.000 1.240 119 V CA -1.147 60.979 62.300 -0.291 0.000 1.063 119 V CB 2.441 33.961 31.823 -0.505 0.000 1.076 119 V HN 0.608 nan 8.190 nan 0.000 0.446 120 D N 0.149 120.345 120.400 -0.339 0.000 2.540 120 D HA 0.441 5.083 4.640 0.004 0.000 0.251 120 D C 0.527 176.723 176.300 -0.173 0.000 1.159 120 D CA -0.376 53.507 54.000 -0.196 0.000 0.974 120 D CB 0.088 40.828 40.800 -0.100 0.000 0.996 120 D HN 0.517 nan 8.370 nan 0.000 0.512 121 F N 1.499 121.441 119.950 -0.014 0.000 2.186 121 F HA -0.104 4.426 4.527 0.004 0.000 0.299 121 F C 2.758 178.550 175.800 -0.014 0.000 1.090 121 F CA 1.240 59.228 58.000 -0.019 0.000 1.307 121 F CB -0.067 38.923 39.000 -0.017 0.000 1.019 121 F HN 0.295 nan 8.300 nan 0.000 0.489 122 K N -0.046 120.457 120.400 0.172 0.000 2.002 122 K HA -0.171 4.152 4.320 0.004 0.000 0.209 122 K C 1.488 178.124 176.600 0.060 0.000 1.048 122 K CA 2.183 58.528 56.287 0.097 0.000 0.930 122 K CB -1.038 31.502 32.500 0.067 0.000 0.714 122 K HN 0.237 nan 8.250 nan 0.000 0.438 123 D N -1.521 118.902 120.400 0.038 0.000 2.417 123 D HA 0.096 4.739 4.640 0.004 0.000 0.207 123 D C -0.193 176.115 176.300 0.013 0.000 1.075 123 D CA 0.313 54.325 54.000 0.020 0.000 0.851 123 D CB 1.074 41.880 40.800 0.010 0.000 0.976 123 D HN 0.209 nan 8.370 nan 0.000 0.505 124 K N 0.747 121.154 120.400 0.012 0.000 3.301 124 K HA 0.165 4.488 4.320 0.004 0.000 0.170 124 K C 0.784 177.391 176.600 0.012 0.000 1.061 124 K CA -0.266 56.021 56.287 -0.001 0.000 0.807 124 K CB 0.422 32.907 32.500 -0.025 0.000 0.889 124 K HN -0.033 nan 8.250 nan 0.000 0.564 125 L N 1.078 122.330 121.223 0.047 0.000 1.970 125 L HA -0.089 4.254 4.340 0.004 0.000 0.212 125 L C 2.082 178.986 176.870 0.057 0.000 1.071 125 L CA 2.134 57.027 54.840 0.087 0.000 0.751 125 L CB 0.012 42.121 42.059 0.083 0.000 0.889 125 L HN 0.333 nan 8.230 nan 0.000 0.432 126 E N -0.401 119.818 120.200 0.031 0.000 2.106 126 E HA -0.249 4.104 4.350 0.004 0.000 0.192 126 E C 2.121 178.724 176.600 0.004 0.000 0.984 126 E CA 1.231 57.642 56.400 0.018 0.000 0.806 126 E CB -0.167 29.541 29.700 0.012 0.000 0.750 126 E HN 0.598 nan 8.360 nan 0.000 0.458 127 E N 0.380 120.577 120.200 -0.005 0.000 2.051 127 E HA -0.125 4.228 4.350 0.004 0.000 0.192 127 E C 1.960 178.536 176.600 -0.039 0.000 0.991 127 E CA 1.865 58.253 56.400 -0.020 0.000 0.799 127 E CB -0.182 29.503 29.700 -0.024 0.000 0.748 127 E HN 0.099 nan 8.360 nan 0.000 0.449 128 T N 0.514 115.036 114.554 -0.053 0.000 2.746 128 T HA -0.114 4.239 4.350 0.004 0.000 0.267 128 T C 1.662 176.315 174.700 -0.079 0.000 1.039 128 T CA 1.413 63.444 62.100 -0.114 0.000 1.142 128 T CB -0.157 68.593 68.868 -0.198 0.000 0.866 128 T HN 0.153 nan 8.240 nan 0.000 0.444 129 K N 0.448 120.845 120.400 -0.004 0.000 2.057 129 K HA -0.050 4.273 4.320 0.004 0.000 0.207 129 K C 2.621 179.210 176.600 -0.018 0.000 1.049 129 K CA 1.238 57.529 56.287 0.007 0.000 0.931 129 K CB -0.482 32.037 32.500 0.031 0.000 0.714 129 K HN 0.382 nan 8.250 nan 0.000 0.440 130 G N 1.101 109.891 108.800 -0.016 0.000 2.421 130 G HA2 -0.281 3.682 3.960 0.004 0.000 0.216 130 G HA3 -0.281 3.682 3.960 0.004 0.000 0.216 130 G C 1.339 176.226 174.900 -0.023 0.000 1.171 130 G CA 0.535 45.627 45.100 -0.013 0.000 0.775 130 G HN 0.313 nan 8.290 nan 0.000 0.543 131 Q N -0.258 119.515 119.800 -0.044 0.000 2.084 131 Q HA -0.031 4.311 4.340 0.004 0.000 0.202 131 Q C 2.630 178.592 176.000 -0.064 0.000 0.978 131 Q CA 1.134 56.907 55.803 -0.050 0.000 0.844 131 Q CB -0.204 28.490 28.738 -0.074 0.000 0.898 131 Q HN 0.544 nan 8.270 nan 0.000 0.426 132 I N 0.671 121.160 120.570 -0.135 0.000 2.163 132 I HA -0.296 3.877 4.170 0.004 0.000 0.240 132 I C 1.787 177.879 176.117 -0.042 0.000 1.081 132 I CA 1.257 62.441 61.300 -0.195 0.000 1.353 132 I CB -0.416 37.344 38.000 -0.399 0.000 1.054 132 I HN 0.263 nan 8.210 nan 0.000 0.407 133 N N 0.917 119.606 118.700 -0.018 0.000 2.061 133 N HA -0.214 4.529 4.740 0.004 0.000 0.193 133 N C 1.610 177.150 175.510 0.049 0.000 1.030 133 N CA 1.480 54.548 53.050 0.030 0.000 0.856 133 N CB -0.153 38.350 38.487 0.027 0.000 1.023 133 N HN 0.330 nan 8.380 nan 0.000 0.424 134 N N 0.162 118.881 118.700 0.031 0.000 2.188 134 N HA -0.098 4.644 4.740 0.004 0.000 0.184 134 N C 1.750 177.294 175.510 0.057 0.000 1.018 134 N CA 0.642 53.715 53.050 0.038 0.000 0.858 134 N CB -0.441 38.059 38.487 0.022 0.000 0.989 134 N HN 0.122 nan 8.380 nan 0.000 0.426 135 S N 0.654 116.391 115.700 0.062 0.000 2.368 135 S HA 0.021 4.494 4.470 0.004 0.000 0.224 135 S C 1.863 176.538 174.600 0.125 0.000 1.029 135 S CA 0.486 58.742 58.200 0.093 0.000 0.988 135 S CB -0.029 63.241 63.200 0.116 0.000 0.838 135 S HN 0.092 nan 8.310 nan 0.000 0.462 136 I N 1.987 122.641 120.570 0.140 0.000 2.315 136 I HA -0.095 4.078 4.170 0.004 0.000 0.248 136 I C 2.453 178.681 176.117 0.184 0.000 1.117 136 I CA 1.274 62.675 61.300 0.168 0.000 1.404 136 I CB -1.256 36.840 38.000 0.161 0.000 1.071 136 I HN 0.426 nan 8.210 nan 0.000 0.419 137 K N 1.100 121.588 120.400 0.147 0.000 2.032 137 K HA -0.229 4.093 4.320 0.004 0.000 0.209 137 K C 1.624 178.290 176.600 0.110 0.000 1.048 137 K CA 1.961 58.325 56.287 0.128 0.000 0.927 137 K CB 0.034 32.581 32.500 0.078 0.000 0.712 137 K HN 0.185 nan 8.250 nan 0.000 0.441 138 D N 0.716 121.174 120.400 0.096 0.000 2.144 138 D HA -0.108 4.535 4.640 0.004 0.000 0.200 138 D C 1.965 178.336 176.300 0.118 0.000 0.978 138 D CA 0.821 54.873 54.000 0.086 0.000 0.833 138 D CB -0.068 40.773 40.800 0.069 0.000 0.961 138 D HN 0.230 nan 8.370 nan 0.000 0.470 139 L N 0.483 121.790 121.223 0.140 0.000 2.201 139 L HA -0.085 4.257 4.340 0.004 0.000 0.212 139 L C 1.823 178.830 176.870 0.229 0.000 1.105 139 L CA 1.324 56.259 54.840 0.159 0.000 0.775 139 L CB -0.332 41.816 42.059 0.147 0.000 0.913 139 L HN 0.108 nan 8.230 nan 0.000 0.440 140 T N -5.203 109.520 114.554 0.281 0.000 3.251 140 T HA 0.103 4.456 4.350 0.004 0.000 0.259 140 T C 0.230 175.118 174.700 0.313 0.000 0.998 140 T CA -0.444 61.911 62.100 0.425 0.000 0.905 140 T CB -0.119 69.084 68.868 0.558 0.000 1.067 140 T HN 0.203 nan 8.240 nan 0.000 0.569 141 D N 1.284 121.818 120.400 0.223 0.000 2.751 141 D HA -0.195 4.448 4.640 0.004 0.000 0.233 141 D C 1.321 177.592 176.300 -0.049 0.000 1.149 141 D CA 1.564 55.637 54.000 0.122 0.000 0.682 141 D CB -1.674 39.256 40.800 0.216 0.000 1.068 141 D HN 0.979 nan 8.370 nan 0.000 0.429 142 G N -1.238 107.532 108.800 -0.049 0.000 2.176 142 G HA2 -0.416 3.547 3.960 0.004 0.000 0.253 142 G HA3 -0.416 3.547 3.960 0.004 0.000 0.253 142 G C 0.783 175.524 174.900 -0.265 0.000 0.979 142 G CA 0.819 45.829 45.100 -0.149 0.000 0.641 142 G HN 0.569 nan 8.290 nan 0.000 0.530 143 H N -0.780 118.115 119.070 -0.292 0.000 2.333 143 H HA 0.278 4.836 4.556 0.004 0.000 0.302 143 H C 0.664 175.674 175.328 -0.529 0.000 1.075 143 H CA 1.734 57.459 56.048 -0.538 0.000 1.348 143 H CB -0.014 29.180 29.762 -0.948 0.000 1.393 143 H HN 0.424 nan 8.280 nan 0.000 0.509 144 F N 0.874 120.868 119.950 0.074 0.000 2.308 144 F HA 0.220 4.749 4.527 0.004 0.000 0.370 144 F C 0.967 176.791 175.800 0.040 0.000 1.100 144 F CA -0.391 57.647 58.000 0.063 0.000 1.108 144 F CB 1.121 40.174 39.000 0.089 0.000 1.293 144 F HN 0.129 nan 8.300 nan 0.000 0.478 145 E N 1.722 122.008 120.200 0.143 0.000 2.122 145 E HA -0.052 4.301 4.350 0.004 0.000 0.190 145 E C -0.020 176.637 176.600 0.096 0.000 0.977 145 E CA 0.798 57.249 56.400 0.085 0.000 0.820 145 E CB 0.081 29.799 29.700 0.030 0.000 0.770 145 E HN 0.605 nan 8.360 nan 0.000 0.462 146 N N 0.592 119.360 118.700 0.113 0.000 2.844 146 N HA 0.127 4.870 4.740 0.004 0.000 0.268 146 N C 0.163 175.734 175.510 0.102 0.000 1.574 146 N CA -0.123 52.980 53.050 0.089 0.000 0.838 146 N CB 0.938 39.462 38.487 0.062 0.000 1.177 146 N HN -0.043 nan 8.380 nan 0.000 0.495 147 I N 0.725 121.358 120.570 0.106 0.000 2.423 147 I HA -0.166 4.007 4.170 0.004 0.000 0.254 147 I C 1.189 177.334 176.117 0.045 0.000 1.151 147 I CA 1.561 62.902 61.300 0.069 0.000 1.421 147 I CB 0.177 38.200 38.000 0.040 0.000 1.079 147 I HN 0.504 nan 8.210 nan 0.000 0.431 148 L N -0.055 121.193 121.223 0.042 0.000 2.558 148 L HA 0.204 4.547 4.340 0.004 0.000 0.225 148 L C 1.321 178.207 176.870 0.026 0.000 1.128 148 L CA -0.025 54.832 54.840 0.029 0.000 0.868 148 L CB -0.778 41.293 42.059 0.020 0.000 1.006 148 L HN 0.166 nan 8.230 nan 0.000 0.454 149 A N 0.086 122.927 122.820 0.036 0.000 2.386 149 A HA 0.370 4.693 4.320 0.004 0.000 0.248 149 A C 0.993 178.596 177.584 0.032 0.000 1.082 149 A CA 0.544 52.601 52.037 0.032 0.000 0.789 149 A CB -0.236 18.787 19.000 0.039 0.000 1.025 149 A HN 0.536 nan 8.150 nan 0.000 0.490 150 D N -1.604 118.810 120.400 0.024 0.000 2.772 150 D HA 0.279 4.921 4.640 0.004 0.000 0.233 150 D C 0.289 176.599 176.300 0.016 0.000 1.143 150 D CA 2.124 56.136 54.000 0.021 0.000 0.700 150 D CB -2.269 38.550 40.800 0.031 0.000 1.076 150 D HN 2.466 nan 8.370 nan 0.000 0.430 151 N N -2.147 116.558 118.700 0.009 0.000 3.355 151 N HA 0.965 5.708 4.740 0.004 0.000 0.238 151 N C -0.315 175.190 175.510 -0.009 0.000 1.466 151 N CA 0.569 53.620 53.050 0.001 0.000 0.882 151 N CB 0.948 39.441 38.487 0.010 0.000 1.406 151 N HN 1.682 nan 8.380 nan 0.000 0.500 152 S N -0.207 115.479 115.700 -0.023 0.000 2.526 152 S HA 0.813 5.285 4.470 0.004 0.000 0.293 152 S C -1.364 173.195 174.600 -0.070 0.000 1.092 152 S CA -0.479 57.698 58.200 -0.038 0.000 0.980 152 S CB 1.219 64.395 63.200 -0.040 0.000 1.048 152 S HN 1.337 nan 8.310 nan 0.000 0.483 153 V N 3.700 123.566 119.914 -0.079 0.000 2.604 153 V HA 0.679 4.802 4.120 0.004 0.000 0.305 153 V C -0.604 175.421 176.094 -0.114 0.000 1.043 153 V CA -0.622 61.583 62.300 -0.158 0.000 0.888 153 V CB 1.716 33.469 31.823 -0.117 0.000 0.995 153 V HN 1.122 nan 8.190 nan 0.000 0.429 154 N N 1.136 119.738 118.700 -0.163 0.000 2.774 154 N HA 0.399 5.141 4.740 0.004 0.000 0.264 154 N C 0.063 175.536 175.510 -0.061 0.000 1.415 154 N CA -0.559 52.444 53.050 -0.078 0.000 0.815 154 N CB 0.901 39.348 38.487 -0.066 0.000 1.514 154 N HN 0.465 nan 8.380 nan 0.000 0.523 155 D N -1.263 119.136 120.400 -0.001 0.000 2.378 155 D HA -0.130 4.513 4.640 0.004 0.000 0.227 155 D C 0.591 176.908 176.300 0.028 0.000 1.012 155 D CA 1.005 55.031 54.000 0.044 0.000 0.905 155 D CB -0.072 40.755 40.800 0.044 0.000 0.895 155 D HN 0.679 nan 8.370 nan 0.000 0.532 156 Q N -0.486 119.299 119.800 -0.025 0.000 2.282 156 Q HA 0.110 4.452 4.340 0.004 0.000 0.206 156 Q C -0.194 175.759 176.000 -0.078 0.000 0.878 156 Q CA -0.065 55.720 55.803 -0.030 0.000 0.944 156 Q CB 0.646 29.367 28.738 -0.028 0.000 1.100 156 Q HN 0.091 nan 8.270 nan 0.000 0.509 157 T N 1.499 115.938 114.554 -0.191 0.000 2.871 157 T HA -0.000 4.352 4.350 0.004 0.000 0.296 157 T C 0.832 175.424 174.700 -0.180 0.000 0.998 157 T CA 0.267 62.149 62.100 -0.363 0.000 1.162 157 T CB 0.709 68.993 68.868 -0.973 0.000 0.947 157 T HN 0.050 nan 8.240 nan 0.000 0.536 158 K N 2.454 122.791 120.400 -0.104 0.000 2.225 158 K HA 0.335 4.658 4.320 0.004 0.000 0.204 158 K C 0.674 177.283 176.600 0.016 0.000 1.047 158 K CA 0.759 57.040 56.287 -0.009 0.000 0.970 158 K CB 0.497 32.964 32.500 -0.056 0.000 0.939 158 K HN 0.528 nan 8.250 nan 0.000 0.472 159 I N 1.686 122.214 120.570 -0.070 0.000 2.498 159 I HA 0.279 4.452 4.170 0.004 0.000 0.290 159 I C -1.303 174.803 176.117 -0.019 0.000 1.032 159 I CA -1.155 60.114 61.300 -0.052 0.000 1.073 159 I CB 2.322 40.180 38.000 -0.237 0.000 1.251 159 I HN -0.126 nan 8.210 nan 0.000 0.426 160 L N 7.563 128.846 121.223 0.100 0.000 2.376 160 L HA 0.584 4.927 4.340 0.004 0.000 0.275 160 L C -1.103 175.862 176.870 0.160 0.000 0.987 160 L CA -0.436 54.478 54.840 0.123 0.000 0.828 160 L CB 1.868 44.034 42.059 0.177 0.000 1.249 160 L HN 0.308 nan 8.230 nan 0.000 0.409 161 V N 5.889 125.869 119.914 0.109 0.000 2.432 161 V HA 0.502 4.625 4.120 0.004 0.000 0.275 161 V C -0.281 175.892 176.094 0.132 0.000 1.043 161 V CA -0.464 61.891 62.300 0.092 0.000 0.925 161 V CB 1.593 33.463 31.823 0.077 0.000 0.985 161 V HN 0.552 nan 8.190 nan 0.000 0.466 162 V N 5.465 125.454 119.914 0.124 0.000 2.448 162 V HA 0.438 4.560 4.120 0.004 0.000 0.295 162 V C -0.200 175.927 176.094 0.055 0.000 1.025 162 V CA -0.757 61.619 62.300 0.126 0.000 0.859 162 V CB 1.775 33.739 31.823 0.236 0.000 0.988 162 V HN 0.958 nan 8.190 nan 0.000 0.431 163 N N 2.942 121.655 118.700 0.023 0.000 2.372 163 N HA 0.798 5.541 4.740 0.004 0.000 0.285 163 N C -0.730 174.650 175.510 -0.216 0.000 1.008 163 N CA -0.426 52.581 53.050 -0.072 0.000 0.880 163 N CB 2.180 40.629 38.487 -0.063 0.000 1.239 163 N HN 0.820 nan 8.380 nan 0.000 0.484 164 A N 1.538 124.243 122.820 -0.192 0.000 2.375 164 A HA 0.817 5.139 4.320 0.004 0.000 0.295 164 A C -1.265 176.290 177.584 -0.047 0.000 1.066 164 A CA -0.547 51.289 52.037 -0.335 0.000 0.722 164 A CB 1.094 19.871 19.000 -0.371 0.000 1.206 164 A HN 0.668 nan 8.150 nan 0.000 0.435 165 A N 1.841 124.711 122.820 0.083 0.000 2.486 165 A HA 0.882 5.205 4.320 0.004 0.000 0.300 165 A C -1.087 176.846 177.584 0.583 0.000 1.048 165 A CA -0.502 51.726 52.037 0.318 0.000 0.696 165 A CB 1.029 20.186 19.000 0.262 0.000 1.278 165 A HN 2.011 nan 8.150 nan 0.000 0.405 166 Y N -0.098 120.412 120.300 0.350 0.000 2.562 166 Y HA 0.856 5.409 4.550 0.004 0.000 0.345 166 Y C -1.870 174.118 175.900 0.147 0.000 1.045 166 Y CA -2.142 56.042 58.100 0.141 0.000 1.028 166 Y CB 1.550 39.922 38.460 -0.147 0.000 1.297 166 Y HN 0.796 nan 8.280 nan 0.000 0.463 167 F N 3.113 122.918 119.950 -0.241 0.000 2.607 167 F HA 0.650 5.179 4.527 0.004 0.000 0.322 167 F C -2.106 173.495 175.800 -0.330 0.000 1.176 167 F CA -1.748 56.018 58.000 -0.389 0.000 0.977 167 F CB 1.774 40.464 39.000 -0.516 0.000 1.242 167 F HN 0.504 nan 8.300 nan 0.000 0.465 168 V N 5.774 125.418 119.914 -0.450 0.000 2.328 168 V HA 0.547 4.670 4.120 0.004 0.000 0.278 168 V C 0.727 176.169 176.094 -1.087 0.000 1.021 168 V CA -0.558 61.381 62.300 -0.600 0.000 0.838 168 V CB 0.990 32.668 31.823 -0.242 0.000 0.999 168 V HN 0.965 nan 8.190 nan 0.000 0.447 169 G N 3.760 111.727 108.800 -1.388 0.000 2.398 169 G HA2 0.388 4.351 3.960 0.004 0.000 0.246 169 G HA3 0.388 4.351 3.960 0.004 0.000 0.246 169 G C -0.327 174.050 174.900 -0.872 0.000 1.289 169 G CA -0.244 43.895 45.100 -1.603 0.000 0.869 169 G HN 0.666 nan 8.290 nan 0.000 0.543 170 K N 2.221 122.236 120.400 -0.642 0.000 2.535 170 K HA 0.262 4.585 4.320 0.004 0.000 0.253 170 K C -0.742 175.859 176.600 0.002 0.000 0.953 170 K CA -0.860 55.266 56.287 -0.269 0.000 0.863 170 K CB 1.036 33.439 32.500 -0.160 0.000 1.111 170 K HN 0.572 nan 8.250 nan 0.000 0.431 171 W N 4.318 125.726 121.300 0.180 0.000 2.112 171 W HA 0.069 4.732 4.660 0.004 0.000 0.349 171 W C 1.778 178.373 176.519 0.127 0.000 1.289 171 W CA -0.450 56.968 57.345 0.122 0.000 1.256 171 W CB 0.441 29.941 29.460 0.068 0.000 1.148 171 W HN 0.572 nan 8.180 nan 0.000 0.590 172 M N 1.045 120.885 119.600 0.400 0.000 2.086 172 M HA -0.107 4.375 4.480 0.004 0.000 0.261 172 M C 0.090 176.494 176.300 0.174 0.000 1.067 172 M CA 1.936 57.388 55.300 0.253 0.000 1.116 172 M CB -0.050 32.663 32.600 0.188 0.000 1.348 172 M HN 0.232 nan 8.290 nan 0.000 0.407 173 K N 1.574 122.061 120.400 0.145 0.000 2.367 173 K HA 0.145 4.468 4.320 0.004 0.000 0.263 173 K C -0.755 175.843 176.600 -0.003 0.000 1.000 173 K CA -0.547 55.743 56.287 0.006 0.000 0.891 173 K CB 1.485 33.904 32.500 -0.134 0.000 1.117 173 K HN 0.058 nan 8.250 nan 0.000 0.443 174 K N 2.229 122.660 120.400 0.052 0.000 2.355 174 K HA 0.204 4.527 4.320 0.004 0.000 0.270 174 K C -0.458 176.128 176.600 -0.024 0.000 1.003 174 K CA -0.243 56.118 56.287 0.124 0.000 0.957 174 K CB -0.005 32.576 32.500 0.135 0.000 0.939 174 K HN 0.298 nan 8.250 nan 0.000 0.482 175 F N 2.612 122.575 119.950 0.021 0.000 2.384 175 F HA 0.343 4.873 4.527 0.004 0.000 0.338 175 F C -1.543 174.260 175.800 0.006 0.000 1.103 175 F CA -2.387 55.598 58.000 -0.025 0.000 1.157 175 F CB 1.092 40.063 39.000 -0.048 0.000 1.167 175 F HN 0.500 nan 8.300 nan 0.000 0.529 176 P HA 0.102 nan 4.420 nan 0.000 0.276 176 P C -0.021 177.346 177.300 0.111 0.000 1.253 176 P CA 0.009 63.169 63.100 0.101 0.000 0.766 176 P CB 0.806 32.540 31.700 0.056 0.000 0.845 177 E N 1.758 122.011 120.200 0.088 0.000 2.130 177 E HA -0.193 4.159 4.350 0.004 0.000 0.196 177 E C 1.775 178.403 176.600 0.047 0.000 0.998 177 E CA 1.924 58.362 56.400 0.064 0.000 0.806 177 E CB -0.164 29.564 29.700 0.048 0.000 0.738 177 E HN 0.564 nan 8.360 nan 0.000 0.459 178 S N 0.756 116.482 115.700 0.043 0.000 2.474 178 S HA -0.099 4.373 4.470 0.004 0.000 0.235 178 S C 1.468 176.089 174.600 0.035 0.000 0.997 178 S CA 0.712 58.932 58.200 0.033 0.000 0.949 178 S CB 0.044 63.260 63.200 0.027 0.000 0.766 178 S HN 0.138 nan 8.310 nan 0.000 0.517 179 E N 1.381 121.609 120.200 0.047 0.000 2.474 179 E HA 0.142 4.495 4.350 0.004 0.000 0.195 179 E C -0.123 176.505 176.600 0.046 0.000 1.039 179 E CA 0.160 56.589 56.400 0.048 0.000 0.881 179 E CB -0.165 29.572 29.700 0.060 0.000 0.970 179 E HN 0.423 nan 8.360 nan 0.000 0.486 180 T N 3.525 118.102 114.554 0.038 0.000 2.779 180 T HA 0.203 4.556 4.350 0.004 0.000 0.296 180 T C 0.389 175.100 174.700 0.018 0.000 0.938 180 T CA 0.084 62.193 62.100 0.016 0.000 1.119 180 T CB 0.352 69.221 68.868 0.001 0.000 0.891 180 T HN 0.107 nan 8.240 nan 0.000 0.526 181 K N 2.140 122.551 120.400 0.019 0.000 2.509 181 K HA 0.560 4.883 4.320 0.004 0.000 0.266 181 K C -0.455 176.165 176.600 0.033 0.000 0.987 181 K CA -1.113 55.190 56.287 0.025 0.000 0.868 181 K CB 2.233 34.749 32.500 0.027 0.000 1.421 181 K HN 0.476 nan 8.250 nan 0.000 0.444 185 F N 3.256 123.261 119.950 0.092 0.000 2.504 185 F HA 0.331 4.861 4.527 0.005 0.000 0.369 185 F C 0.731 176.600 175.800 0.115 0.000 1.082 185 F CA -0.091 57.987 58.000 0.130 0.000 1.216 185 F CB 0.833 39.936 39.000 0.172 0.000 1.108 185 F HN 0.134 nan 8.300 nan 0.000 0.554 186 R N 7.836 128.140 120.500 -0.328 0.000 2.220 186 R HA 0.203 4.545 4.340 0.004 0.000 0.340 186 R C 0.879 177.094 176.300 -0.143 0.000 1.076 186 R CA -0.311 55.689 56.100 -0.168 0.000 0.920 186 R CB 0.548 30.748 30.300 -0.166 0.000 1.062 186 R HN 0.854 nan 8.270 nan 0.000 0.469 187 L N 2.090 123.372 121.223 0.099 0.000 2.156 187 L HA -0.134 4.208 4.340 0.004 0.000 0.208 187 L C 0.433 177.364 176.870 0.101 0.000 1.095 187 L CA 1.133 56.087 54.840 0.190 0.000 0.770 187 L CB -0.411 41.746 42.059 0.164 0.000 0.914 187 L HN 0.744 nan 8.230 nan 0.000 0.439 188 N N -3.120 115.606 118.700 0.043 0.000 3.496 188 N HA 0.072 4.814 4.740 0.004 0.000 0.331 188 N C -0.125 175.378 175.510 -0.012 0.000 1.532 188 N CA -0.810 52.253 53.050 0.021 0.000 0.863 188 N CB 0.297 38.802 38.487 0.030 0.000 1.927 188 N HN -0.341 nan 8.380 nan 0.000 0.529 189 K N -1.016 119.374 120.400 -0.015 0.000 2.283 189 K HA -0.014 4.308 4.320 0.004 0.000 0.202 189 K C 0.694 177.282 176.600 -0.020 0.000 1.048 189 K CA 1.976 58.246 56.287 -0.029 0.000 0.948 189 K CB -0.225 32.260 32.500 -0.024 0.000 0.742 189 K HN 0.760 nan 8.250 nan 0.000 0.458 190 T N -2.942 111.609 114.554 -0.005 0.000 3.028 190 T HA 0.077 4.429 4.350 0.004 0.000 0.250 190 T C 0.385 175.091 174.700 0.011 0.000 0.979 190 T CA -0.463 61.637 62.100 0.001 0.000 1.004 190 T CB 0.170 69.040 68.868 0.003 0.000 1.120 190 T HN -0.195 nan 8.240 nan 0.000 0.482 191 D N 2.086 122.498 120.400 0.021 0.000 2.302 191 D HA 0.579 5.221 4.640 0.004 0.000 0.248 191 D C -0.536 175.798 176.300 0.056 0.000 1.094 191 D CA 0.357 54.379 54.000 0.036 0.000 0.897 191 D CB 1.699 42.523 40.800 0.040 0.000 1.200 191 D HN 0.176 nan 8.370 nan 0.000 0.429 192 T N 1.490 116.085 114.554 0.069 0.000 2.906 192 T HA 0.475 4.827 4.350 0.004 0.000 0.295 192 T C -0.675 174.097 174.700 0.120 0.000 1.061 192 T CA -0.692 61.468 62.100 0.100 0.000 1.000 192 T CB 2.175 71.085 68.868 0.072 0.000 1.103 192 T HN 0.154 nan 8.240 nan 0.000 0.486 193 K N 2.152 122.659 120.400 0.178 0.000 2.525 193 K HA 0.509 4.831 4.320 0.004 0.000 0.254 193 K C -2.944 173.754 176.600 0.165 0.000 0.934 193 K CA -2.200 54.171 56.287 0.141 0.000 0.802 193 K CB 2.241 34.807 32.500 0.109 0.000 1.295 193 K HN 0.259 nan 8.250 nan 0.000 0.433 194 P HA 0.177 nan 4.420 nan 0.000 0.275 194 P C -1.345 176.024 177.300 0.115 0.000 1.228 194 P CA -0.549 62.616 63.100 0.109 0.000 0.786 194 P CB 1.058 32.800 31.700 0.071 0.000 0.927 195 V N 2.505 122.499 119.914 0.134 0.000 2.969 195 V HA 0.173 4.295 4.120 0.004 0.000 0.304 195 V C -1.181 174.977 176.094 0.107 0.000 1.192 195 V CA -0.742 61.639 62.300 0.135 0.000 0.962 195 V CB 2.336 34.283 31.823 0.207 0.000 1.045 195 V HN 0.355 nan 8.190 nan 0.000 0.428 196 Q N 4.336 124.185 119.800 0.081 0.000 2.281 196 Q HA 0.307 4.650 4.340 0.004 0.000 0.267 196 Q C -0.753 175.269 176.000 0.036 0.000 1.053 196 Q CA -0.090 55.742 55.803 0.049 0.000 0.905 196 Q CB 1.243 29.999 28.738 0.030 0.000 1.195 196 Q HN 0.604 nan 8.270 nan 0.000 0.398 197 M N 3.642 123.258 119.600 0.026 0.000 2.149 197 M HA 0.338 4.820 4.480 0.004 0.000 0.342 197 M C -0.792 175.477 176.300 -0.051 0.000 1.068 197 M CA 0.029 55.330 55.300 0.002 0.000 0.991 197 M CB 1.104 33.729 32.600 0.042 0.000 1.596 197 M HN 0.512 nan 8.290 nan 0.000 0.439 198 M N 3.553 123.056 119.600 -0.161 0.000 2.274 198 M HA 0.391 4.874 4.480 0.004 0.000 0.344 198 M C -0.690 175.576 176.300 -0.056 0.000 1.161 198 M CA -0.125 55.028 55.300 -0.244 0.000 1.126 198 M CB 0.894 33.024 32.600 -0.784 0.000 1.522 198 M HN 0.598 nan 8.290 nan 0.000 0.461 199 N N 3.308 122.120 118.700 0.186 0.000 2.287 199 N HA 0.776 5.518 4.740 0.004 0.000 0.289 199 N C -1.231 174.430 175.510 0.252 0.000 1.066 199 N CA -0.790 52.396 53.050 0.227 0.000 0.841 199 N CB 2.154 40.699 38.487 0.096 0.000 1.599 199 N HN 0.710 nan 8.380 nan 0.000 0.476 200 M N -1.502 118.162 119.600 0.107 0.000 2.773 200 M HA 0.549 5.031 4.480 0.004 0.000 0.270 200 M C -1.935 174.332 176.300 -0.056 0.000 1.238 200 M CA -0.757 54.507 55.300 -0.059 0.000 0.832 200 M CB 2.582 34.985 32.600 -0.328 0.000 1.672 200 M HN 0.345 nan 8.290 nan 0.000 0.480 201 E N 1.109 121.267 120.200 -0.071 0.000 2.220 201 E HA 0.789 5.142 4.350 0.004 0.000 0.256 201 E C -1.806 174.732 176.600 -0.104 0.000 0.881 201 E CA -0.462 55.905 56.400 -0.054 0.000 0.766 201 E CB 1.903 31.578 29.700 -0.043 0.000 1.187 201 E HN 0.853 nan 8.360 nan 0.000 0.419 202 A N 2.460 125.213 122.820 -0.111 0.000 2.583 202 A HA 0.642 4.964 4.320 0.004 0.000 0.289 202 A C -0.580 176.738 177.584 -0.443 0.000 1.151 202 A CA -0.715 51.127 52.037 -0.325 0.000 0.695 202 A CB 1.473 20.162 19.000 -0.518 0.000 1.290 202 A HN 0.528 nan 8.150 nan 0.000 0.419 203 T N -0.896 113.297 114.554 -0.601 0.000 2.806 203 T HA 0.724 5.076 4.350 0.004 0.000 0.290 203 T C -0.628 173.602 174.700 -0.783 0.000 0.966 203 T CA 0.033 61.851 62.100 -0.470 0.000 1.060 203 T CB -0.213 68.483 68.868 -0.287 0.000 0.927 203 T HN 0.429 nan 8.240 nan 0.000 0.485 207 G N 1.600 110.439 108.800 0.065 0.000 2.454 207 G HA2 0.617 4.579 3.960 0.004 0.000 0.329 207 G HA3 0.617 4.579 3.960 0.004 0.000 0.329 207 G C -1.239 173.675 174.900 0.023 0.000 1.177 207 G CA -0.304 44.831 45.100 0.058 0.000 0.951 207 G HN 0.653 nan 8.290 nan 0.000 0.485 208 N N 1.147 119.854 118.700 0.011 0.000 2.710 208 N HA 0.093 4.836 4.740 0.004 0.000 0.244 208 N C -0.591 174.907 175.510 -0.021 0.000 1.321 208 N CA -0.386 52.658 53.050 -0.011 0.000 0.758 208 N CB 0.776 39.262 38.487 -0.002 0.000 1.284 208 N HN 0.256 nan 8.380 nan 0.000 0.530 209 I N 1.806 122.341 120.570 -0.058 0.000 2.347 209 I HA 0.059 4.231 4.170 0.004 0.000 0.294 209 I C 1.430 177.506 176.117 -0.069 0.000 1.090 209 I CA -0.053 61.203 61.300 -0.072 0.000 1.314 209 I CB 0.780 38.674 38.000 -0.177 0.000 1.423 209 I HN 0.386 nan 8.210 nan 0.000 0.503 210 D N 4.076 124.457 120.400 -0.032 0.000 2.149 210 D HA -0.167 4.475 4.640 0.004 0.000 0.201 210 D C 2.071 178.357 176.300 -0.024 0.000 0.972 210 D CA 1.739 55.725 54.000 -0.024 0.000 0.835 210 D CB 0.563 41.358 40.800 -0.007 0.000 0.966 210 D HN 0.592 nan 8.370 nan 0.000 0.476 211 S N -0.158 115.534 115.700 -0.013 0.000 2.370 211 S HA -0.200 4.273 4.470 0.004 0.000 0.226 211 S C 2.217 176.809 174.600 -0.013 0.000 1.033 211 S CA 1.662 59.864 58.200 0.003 0.000 1.011 211 S CB -1.005 62.216 63.200 0.034 0.000 0.852 211 S HN 0.370 nan 8.310 nan 0.000 0.457 212 I N 1.208 121.740 120.570 -0.063 0.000 3.861 212 I HA 0.346 4.519 4.170 0.004 0.000 0.329 212 I C 0.579 176.626 176.117 -0.118 0.000 1.321 212 I CA -0.040 61.196 61.300 -0.107 0.000 1.126 212 I CB -2.065 35.787 38.000 -0.246 0.000 1.018 212 I HN 0.626 nan 8.210 nan 0.000 0.407 216 I N 3.072 123.640 120.570 -0.003 0.000 2.509 216 I HA 0.549 4.721 4.170 0.004 0.000 0.293 216 I C -0.693 175.457 176.117 0.054 0.000 1.020 216 I CA -0.567 60.767 61.300 0.058 0.000 1.088 216 I CB 1.791 39.870 38.000 0.131 0.000 1.267 216 I HN 0.534 nan 8.210 nan 0.000 0.430 217 I N 4.288 124.875 120.570 0.028 0.000 2.647 217 I HA 0.399 4.571 4.170 0.004 0.000 0.295 217 I C -0.717 175.320 176.117 -0.133 0.000 1.078 217 I CA -0.461 60.803 61.300 -0.060 0.000 1.048 217 I CB 1.877 39.761 38.000 -0.194 0.000 1.239 217 I HN 0.685 nan 8.210 nan 0.000 0.421 218 E N 7.955 128.029 120.200 -0.210 0.000 2.115 218 E HA 0.359 4.712 4.350 0.004 0.000 0.282 218 E C -1.629 174.726 176.600 -0.409 0.000 0.987 218 E CA -0.578 55.482 56.400 -0.567 0.000 0.797 218 E CB 0.964 30.371 29.700 -0.489 0.000 1.086 218 E HN 0.572 nan 8.360 nan 0.000 0.397 219 L N 7.470 128.409 121.223 -0.473 0.000 2.283 219 L HA 0.397 4.740 4.340 0.004 0.000 0.281 219 L C -2.286 174.460 176.870 -0.207 0.000 1.033 219 L CA -2.238 52.348 54.840 -0.423 0.000 0.848 219 L CB 1.154 42.846 42.059 -0.611 0.000 1.226 219 L HN 0.386 nan 8.230 nan 0.000 0.429 220 P HA 0.209 nan 4.420 nan 0.000 0.279 220 P C -0.625 176.736 177.300 0.102 0.000 1.239 220 P CA -0.091 63.033 63.100 0.042 0.000 0.789 220 P CB 0.547 32.309 31.700 0.103 0.000 0.933 221 F N 0.096 120.241 119.950 0.325 0.000 2.375 221 F HA 0.235 4.764 4.527 0.004 0.000 0.313 221 F C 1.648 177.659 175.800 0.353 0.000 1.176 221 F CA -0.377 57.779 58.000 0.260 0.000 1.142 221 F CB 0.389 39.432 39.000 0.070 0.000 1.275 221 F HN 0.273 nan 8.300 nan 0.000 0.544 222 Q N 1.395 121.540 119.800 0.575 0.000 2.304 222 Q HA -0.116 4.227 4.340 0.004 0.000 0.315 222 Q C 0.112 176.480 176.000 0.614 0.000 1.075 222 Q CA 0.483 56.611 55.803 0.543 0.000 0.988 222 Q CB -0.000 29.029 28.738 0.486 0.000 1.146 222 Q HN 0.714 nan 8.270 nan 0.000 0.383 223 N N 2.765 121.653 118.700 0.314 0.000 2.778 223 N HA -0.248 4.495 4.740 0.004 0.000 0.249 223 N C -0.915 174.445 175.510 -0.250 0.000 1.069 223 N CA 1.597 54.647 53.050 -0.002 0.000 0.831 223 N CB -0.734 37.676 38.487 -0.128 0.000 1.142 223 N HN 0.860 nan 8.380 nan 0.000 0.573 224 K N -2.483 117.938 120.400 0.035 0.000 3.341 224 K HA -0.272 4.051 4.320 0.004 0.000 0.305 224 K C 0.323 176.968 176.600 0.074 0.000 1.270 224 K CA 1.213 57.538 56.287 0.064 0.000 0.897 224 K CB -1.311 31.192 32.500 0.004 0.000 1.264 224 K HN 0.518 nan 8.250 nan 0.000 0.468 225 H N -0.223 119.049 119.070 0.336 0.000 2.395 225 H HA 0.082 4.641 4.556 0.004 0.000 0.299 225 H C 0.967 176.522 175.328 0.379 0.000 1.070 225 H CA 0.995 57.204 56.048 0.269 0.000 1.356 225 H CB 0.190 30.036 29.762 0.140 0.000 1.401 225 H HN 0.203 nan 8.280 nan 0.000 0.524 226 L N 0.196 121.810 121.223 0.652 0.000 2.370 226 L HA 0.406 4.749 4.340 0.004 0.000 0.266 226 L C -0.241 177.005 176.870 0.627 0.000 1.002 226 L CA -0.539 54.642 54.840 0.569 0.000 0.818 226 L CB 2.515 44.832 42.059 0.429 0.000 1.325 226 L HN -0.157 nan 8.230 nan 0.000 0.418 227 S N 2.298 118.287 115.700 0.483 0.000 2.526 227 S HA 0.580 5.052 4.470 0.004 0.000 0.293 227 S C -0.709 174.070 174.600 0.299 0.000 1.092 227 S CA -0.592 57.751 58.200 0.239 0.000 0.980 227 S CB 2.131 65.287 63.200 -0.072 0.000 1.048 227 S HN 0.580 nan 8.310 nan 0.000 0.483 228 M N 3.424 123.105 119.600 0.135 0.000 2.188 228 M HA 0.517 4.999 4.480 0.004 0.000 0.357 228 M C -1.912 174.348 176.300 -0.066 0.000 1.204 228 M CA -0.303 55.150 55.300 0.255 0.000 1.095 228 M CB 0.199 33.010 32.600 0.351 0.000 1.604 228 M HN 0.552 nan 8.290 nan 0.000 0.464 229 F N 5.543 125.606 119.950 0.188 0.000 2.427 229 F HA 0.503 5.033 4.527 0.004 0.000 0.346 229 F C -0.262 175.623 175.800 0.140 0.000 1.120 229 F CA -0.476 57.590 58.000 0.111 0.000 1.033 229 F CB 1.137 40.189 39.000 0.087 0.000 1.126 229 F HN 0.407 nan 8.300 nan 0.000 0.462 230 I N 5.055 125.729 120.570 0.175 0.000 2.336 230 I HA 0.259 4.432 4.170 0.004 0.000 0.292 230 I C -0.917 175.270 176.117 0.116 0.000 0.991 230 I CA -0.708 60.662 61.300 0.115 0.000 1.227 230 I CB 1.226 39.096 38.000 -0.218 0.000 1.366 230 I HN 0.247 nan 8.210 nan 0.000 0.466 231 L N 7.603 128.942 121.223 0.194 0.000 2.277 231 L HA 0.441 4.784 4.340 0.004 0.000 0.284 231 L C -0.584 176.364 176.870 0.131 0.000 1.028 231 L CA -0.478 54.442 54.840 0.134 0.000 0.835 231 L CB 0.949 43.106 42.059 0.164 0.000 1.215 231 L HN 0.440 nan 8.230 nan 0.000 0.425 232 L N 6.872 128.115 121.223 0.033 0.000 2.319 232 L HA 0.637 4.980 4.340 0.004 0.000 0.281 232 L C -2.330 174.562 176.870 0.037 0.000 1.005 232 L CA -1.514 53.335 54.840 0.015 0.000 0.828 232 L CB 1.906 43.893 42.059 -0.121 0.000 1.227 232 L HN 0.246 nan 8.230 nan 0.000 0.415 233 P HA 0.070 nan 4.420 nan 0.000 0.264 233 P C -0.104 177.314 177.300 0.198 0.000 1.183 233 P CA 0.117 63.292 63.100 0.125 0.000 0.763 233 P CB 0.511 32.314 31.700 0.171 0.000 0.807 234 K N 0.979 121.430 120.400 0.085 0.000 2.211 234 K HA -0.030 4.293 4.320 0.004 0.000 0.203 234 K C 0.057 176.673 176.600 0.027 0.000 1.050 234 K CA 1.156 57.480 56.287 0.062 0.000 0.945 234 K CB 0.017 32.523 32.500 0.010 0.000 0.732 234 K HN 0.580 nan 8.250 nan 0.000 0.451 235 D N 0.373 120.770 120.400 -0.006 0.000 2.619 235 D HA 0.150 4.793 4.640 0.004 0.000 0.241 235 D C -0.470 175.728 176.300 -0.170 0.000 1.087 235 D CA -0.544 53.391 54.000 -0.110 0.000 0.851 235 D CB 2.493 43.254 40.800 -0.066 0.000 1.474 235 D HN -0.312 nan 8.370 nan 0.000 0.478 236 V N 2.198 121.902 119.914 -0.349 0.000 2.694 236 V HA -0.018 4.104 4.120 0.004 0.000 0.306 236 V C 0.821 176.859 176.094 -0.093 0.000 1.054 236 V CA 0.739 62.871 62.300 -0.280 0.000 1.161 236 V CB -0.028 31.624 31.823 -0.285 0.000 0.916 236 V HN 0.579 nan 8.190 nan 0.000 0.490 237 E N 2.984 123.173 120.200 -0.018 0.000 2.423 237 E HA 0.505 4.857 4.350 0.004 0.000 0.269 237 E C -1.420 175.192 176.600 0.019 0.000 0.948 237 E CA -1.136 55.268 56.400 0.006 0.000 0.802 237 E CB 1.540 31.257 29.700 0.028 0.000 1.339 237 E HN 0.470 nan 8.360 nan 0.000 0.445 238 D N 0.576 120.987 120.400 0.019 0.000 2.339 238 D HA 0.033 4.676 4.640 0.004 0.000 0.245 238 D C 0.507 176.827 176.300 0.034 0.000 1.115 238 D CA 0.086 54.100 54.000 0.022 0.000 0.917 238 D CB 1.367 42.176 40.800 0.015 0.000 1.192 238 D HN 0.453 nan 8.370 nan 0.000 0.428 239 E N 0.234 120.455 120.200 0.035 0.000 2.118 239 E HA -0.137 4.216 4.350 0.004 0.000 0.195 239 E C 1.884 178.502 176.600 0.031 0.000 0.992 239 E CA 0.990 57.413 56.400 0.038 0.000 0.804 239 E CB 0.039 29.756 29.700 0.029 0.000 0.741 239 E HN 0.220 nan 8.360 nan 0.000 0.458 240 S N 0.015 115.729 115.700 0.023 0.000 2.356 240 S HA -0.171 4.301 4.470 0.004 0.000 0.223 240 S C 2.033 176.649 174.600 0.027 0.000 1.032 240 S CA 1.626 59.837 58.200 0.019 0.000 1.005 240 S CB -0.526 62.682 63.200 0.013 0.000 0.867 240 S HN 0.368 nan 8.310 nan 0.000 0.449 241 T N 1.533 116.105 114.554 0.030 0.000 2.652 241 T HA -0.103 4.249 4.350 0.004 0.000 0.267 241 T C 2.047 176.777 174.700 0.049 0.000 1.039 241 T CA 1.450 63.571 62.100 0.035 0.000 1.153 241 T CB -1.029 67.857 68.868 0.031 0.000 0.863 241 T HN 0.541 nan 8.240 nan 0.000 0.428 242 G N 1.294 110.129 108.800 0.058 0.000 2.418 242 G HA2 -0.126 3.836 3.960 0.004 0.000 0.217 242 G HA3 -0.126 3.836 3.960 0.004 0.000 0.217 242 G C 1.495 176.445 174.900 0.083 0.000 1.158 242 G CA 0.546 45.694 45.100 0.080 0.000 0.771 242 G HN 0.461 nan 8.290 nan 0.000 0.545 243 L N -0.000 121.258 121.223 0.059 0.000 2.201 243 L HA 0.041 4.384 4.340 0.004 0.000 0.212 243 L C 2.678 179.576 176.870 0.048 0.000 1.105 243 L CA 1.090 55.956 54.840 0.045 0.000 0.775 243 L CB -0.251 41.817 42.059 0.014 0.000 0.913 243 L HN 0.317 nan 8.230 nan 0.000 0.440 244 E N 0.308 120.536 120.200 0.047 0.000 2.107 244 E HA -0.189 4.163 4.350 0.004 0.000 0.191 244 E C 2.072 178.715 176.600 0.072 0.000 0.982 244 E CA 0.753 57.183 56.400 0.049 0.000 0.809 244 E CB 0.274 29.998 29.700 0.039 0.000 0.756 244 E HN 0.282 nan 8.360 nan 0.000 0.459 245 K N 0.564 121.014 120.400 0.083 0.000 2.026 245 K HA -0.147 4.176 4.320 0.004 0.000 0.208 245 K C 2.243 178.936 176.600 0.154 0.000 1.048 245 K CA 1.088 57.439 56.287 0.107 0.000 0.929 245 K CB -0.365 32.190 32.500 0.092 0.000 0.713 245 K HN 0.300 nan 8.250 nan 0.000 0.439 246 I N 1.017 121.686 120.570 0.164 0.000 2.127 246 I HA -0.292 3.880 4.170 0.004 0.000 0.241 246 I C 2.642 178.861 176.117 0.170 0.000 1.075 246 I CA 1.390 62.819 61.300 0.215 0.000 1.334 246 I CB -0.383 37.749 38.000 0.219 0.000 1.040 246 I HN 0.302 nan 8.210 nan 0.000 0.405 247 E N 1.245 121.509 120.200 0.107 0.000 2.085 247 E HA -0.255 4.098 4.350 0.004 0.000 0.194 247 E C 2.064 178.715 176.600 0.084 0.000 0.994 247 E CA 1.530 57.974 56.400 0.073 0.000 0.801 247 E CB 0.158 29.883 29.700 0.042 0.000 0.743 247 E HN 0.463 nan 8.360 nan 0.000 0.453 248 K N -1.005 119.454 120.400 0.098 0.000 2.244 248 K HA 0.038 4.360 4.320 0.004 0.000 0.200 248 K C 2.159 178.835 176.600 0.127 0.000 1.052 248 K CA 0.269 56.612 56.287 0.094 0.000 0.980 248 K CB 0.290 32.838 32.500 0.080 0.000 0.838 248 K HN 0.010 nan 8.250 nan 0.000 0.481 249 Q N 0.429 120.339 119.800 0.184 0.000 2.349 249 Q HA 0.088 4.430 4.340 0.004 0.000 0.209 249 Q C 0.522 176.720 176.000 0.330 0.000 0.920 249 Q CA 0.173 56.145 55.803 0.281 0.000 0.901 249 Q CB 0.011 28.956 28.738 0.345 0.000 1.021 249 Q HN 0.117 nan 8.270 nan 0.000 0.519 250 L N 3.323 124.731 121.223 0.308 0.000 2.361 250 L HA 0.170 4.513 4.340 0.004 0.000 0.278 250 L C -0.530 176.387 176.870 0.078 0.000 1.113 250 L CA 0.055 55.032 54.840 0.228 0.000 0.849 250 L CB 0.033 42.294 42.059 0.336 0.000 1.155 250 L HN 0.173 nan 8.230 nan 0.000 0.452 251 N N 0.618 119.277 118.700 -0.068 0.000 2.732 251 N HA 0.374 5.116 4.740 0.004 0.000 0.259 251 N C 0.327 175.756 175.510 -0.134 0.000 1.402 251 N CA -0.295 52.716 53.050 -0.064 0.000 0.829 251 N CB 0.895 39.346 38.487 -0.061 0.000 1.495 251 N HN 0.312 nan 8.380 nan 0.000 0.511 252 S N -0.430 115.213 115.700 -0.096 0.000 2.382 252 S HA -0.180 4.293 4.470 0.004 0.000 0.228 252 S C 1.101 175.598 174.600 -0.170 0.000 1.027 252 S CA 1.262 59.396 58.200 -0.110 0.000 0.991 252 S CB -0.591 62.553 63.200 -0.093 0.000 0.823 252 S HN 0.627 nan 8.310 nan 0.000 0.469 253 E N 1.777 121.875 120.200 -0.170 0.000 2.031 253 E HA -0.041 4.312 4.350 0.004 0.000 0.193 253 E C 2.459 178.866 176.600 -0.321 0.000 0.994 253 E CA 1.623 57.911 56.400 -0.187 0.000 0.800 253 E CB -0.485 29.137 29.700 -0.131 0.000 0.752 253 E HN 0.556 nan 8.360 nan 0.000 0.447 254 S N 0.426 115.842 115.700 -0.473 0.000 2.368 254 S HA -0.118 4.354 4.470 0.004 0.000 0.224 254 S C 1.836 175.655 174.600 -1.302 0.000 1.029 254 S CA 0.730 58.362 58.200 -0.947 0.000 0.988 254 S CB -0.284 62.260 63.200 -1.093 0.000 0.838 254 S HN 0.140 nan 8.310 nan 0.000 0.462 255 L N 1.851 122.566 121.223 -0.847 0.000 2.012 255 L HA -0.085 4.258 4.340 0.004 0.000 0.210 255 L C 2.435 179.117 176.870 -0.314 0.000 1.073 255 L CA 2.067 56.622 54.840 -0.474 0.000 0.748 255 L CB -1.088 40.837 42.059 -0.222 0.000 0.891 255 L HN 0.307 nan 8.230 nan 0.000 0.431 256 S N -1.522 114.006 115.700 -0.287 0.000 2.382 256 S HA -0.271 4.202 4.470 0.004 0.000 0.228 256 S C 2.041 176.536 174.600 -0.175 0.000 1.027 256 S CA 1.549 59.624 58.200 -0.208 0.000 0.991 256 S CB -0.301 62.803 63.200 -0.159 0.000 0.823 256 S HN 0.645 nan 8.310 nan 0.000 0.469 257 Q N 0.228 119.903 119.800 -0.209 0.000 2.046 257 Q HA -0.031 4.312 4.340 0.004 0.000 0.200 257 Q C 1.783 177.811 176.000 0.045 0.000 0.975 257 Q CA 1.969 57.711 55.803 -0.102 0.000 0.836 257 Q CB -0.578 28.086 28.738 -0.122 0.000 0.896 257 Q HN 0.718 nan 8.270 nan 0.000 0.428 258 W N 0.165 121.438 121.300 -0.044 0.000 2.374 258 W HA -0.029 4.634 4.660 0.004 0.000 0.288 258 W C 1.746 178.228 176.519 -0.062 0.000 1.218 258 W CA 1.797 59.123 57.345 -0.031 0.000 1.245 258 W CB -1.377 28.074 29.460 -0.014 0.000 1.126 258 W HN 0.375 nan 8.180 nan 0.000 0.545 259 T N -3.241 111.332 114.554 0.030 0.000 3.186 259 T HA 0.113 4.465 4.350 0.004 0.000 0.257 259 T C 0.214 174.727 174.700 -0.312 0.000 1.029 259 T CA -0.382 61.560 62.100 -0.265 0.000 0.916 259 T CB -0.743 67.733 68.868 -0.654 0.000 1.041 259 T HN 0.086 nan 8.240 nan 0.000 0.562 260 N N 1.993 120.644 118.700 -0.082 0.000 2.420 260 N HA 0.202 4.944 4.740 0.004 0.000 0.249 260 N C -2.016 173.533 175.510 0.065 0.000 1.033 260 N CA -2.166 50.865 53.050 -0.032 0.000 0.944 260 N CB 1.550 40.024 38.487 -0.022 0.000 1.113 260 N HN -0.085 nan 8.380 nan 0.000 0.502 261 P HA -0.188 nan 4.420 nan 0.000 0.218 261 P C 1.351 178.704 177.300 0.090 0.000 1.146 261 P CA 0.903 64.091 63.100 0.147 0.000 0.820 261 P CB 0.208 32.010 31.700 0.170 0.000 0.778 262 S N -0.820 114.918 115.700 0.063 0.000 2.440 262 S HA -0.149 4.323 4.470 0.004 0.000 0.238 262 S C 1.717 176.346 174.600 0.049 0.000 1.010 262 S CA 1.980 60.207 58.200 0.046 0.000 0.972 262 S CB -1.257 61.962 63.200 0.031 0.000 0.774 262 S HN 0.336 nan 8.310 nan 0.000 0.501 263 T N -1.349 113.242 114.554 0.061 0.000 3.086 263 T HA 0.426 4.778 4.350 0.004 0.000 0.250 263 T C 0.468 175.211 174.700 0.071 0.000 1.074 263 T CA -0.329 61.810 62.100 0.066 0.000 0.988 263 T CB -0.177 68.740 68.868 0.081 0.000 0.988 263 T HN 0.292 nan 8.240 nan 0.000 0.530 264 M N 1.603 121.251 119.600 0.079 0.000 2.472 264 M HA 0.708 5.190 4.480 0.004 0.000 0.331 264 M C -0.314 176.023 176.300 0.062 0.000 1.170 264 M CA -0.963 54.387 55.300 0.083 0.000 1.009 264 M CB 1.990 34.663 32.600 0.122 0.000 1.672 264 M HN 0.183 nan 8.290 nan 0.000 0.453 265 A N 2.076 124.927 122.820 0.051 0.000 2.340 265 A HA 0.596 4.919 4.320 0.004 0.000 0.331 265 A C -0.806 176.797 177.584 0.032 0.000 1.140 265 A CA -0.744 51.314 52.037 0.035 0.000 0.801 265 A CB 0.764 19.779 19.000 0.026 0.000 1.234 265 A HN 0.818 nan 8.150 nan 0.000 0.469 266 N N 0.346 119.057 118.700 0.018 0.000 2.470 266 N HA 0.519 5.262 4.740 0.004 0.000 0.268 266 N C -0.336 175.172 175.510 -0.003 0.000 1.136 266 N CA 0.816 53.869 53.050 0.004 0.000 0.961 266 N CB 0.799 39.277 38.487 -0.015 0.000 1.067 266 N HN 0.869 nan 8.380 nan 0.000 0.468 267 A N 1.803 124.624 122.820 0.001 0.000 2.454 267 A HA 0.742 5.064 4.320 0.004 0.000 0.302 267 A C -0.559 177.013 177.584 -0.019 0.000 1.079 267 A CA -0.887 51.149 52.037 -0.002 0.000 0.731 267 A CB 0.839 19.849 19.000 0.017 0.000 1.299 267 A HN 0.687 nan 8.150 nan 0.000 0.413 268 K N 0.500 120.883 120.400 -0.029 0.000 2.273 268 K HA 0.585 4.908 4.320 0.004 0.000 0.287 268 K C -0.377 176.218 176.600 -0.008 0.000 1.089 268 K CA 0.099 56.361 56.287 -0.042 0.000 0.909 268 K CB 0.660 33.131 32.500 -0.049 0.000 1.123 268 K HN 1.949 nan 8.250 nan 0.000 0.473 269 V N 1.140 121.072 119.914 0.029 0.000 2.459 269 V HA 0.553 4.676 4.120 0.004 0.000 0.295 269 V C -0.204 175.910 176.094 0.034 0.000 1.029 269 V CA -0.813 61.518 62.300 0.050 0.000 0.874 269 V CB 1.719 33.594 31.823 0.086 0.000 0.985 269 V HN 0.660 nan 8.190 nan 0.000 0.438 270 K N 6.663 127.067 120.400 0.006 0.000 2.262 270 K HA 0.436 4.758 4.320 0.004 0.000 0.288 270 K C -0.676 175.918 176.600 -0.010 0.000 1.090 270 K CA -0.301 55.985 56.287 -0.002 0.000 0.918 270 K CB 0.061 32.558 32.500 -0.005 0.000 1.139 270 K HN 0.775 nan 8.250 nan 0.000 0.462 271 L N 3.313 124.531 121.223 -0.009 0.000 2.307 271 L HA 0.570 4.912 4.340 0.004 0.000 0.284 271 L C -0.600 176.281 176.870 0.018 0.000 1.023 271 L CA 0.428 55.244 54.840 -0.040 0.000 0.810 271 L CB 2.079 44.069 42.059 -0.114 0.000 1.231 271 L HN 0.576 nan 8.230 nan 0.000 0.423 272 S N 6.666 122.349 115.700 -0.028 0.000 2.605 272 S HA 0.755 5.228 4.470 0.004 0.000 0.308 272 S C -0.646 173.889 174.600 -0.109 0.000 1.113 272 S CA -0.507 57.678 58.200 -0.025 0.000 1.049 272 S CB 0.945 64.138 63.200 -0.012 0.000 1.001 272 S HN 0.659 nan 8.310 nan 0.000 0.480 273 I N -0.128 120.344 120.570 -0.163 0.000 2.865 273 I HA 0.749 4.922 4.170 0.004 0.000 0.302 273 I C -3.210 172.798 176.117 -0.182 0.000 1.140 273 I CA -3.154 58.008 61.300 -0.230 0.000 1.021 273 I CB 2.329 40.146 38.000 -0.306 0.000 1.233 273 I HN 0.241 nan 8.210 nan 0.000 0.427 274 P HA 0.164 nan 4.420 nan 0.000 0.275 274 P C -1.352 175.968 177.300 0.035 0.000 1.228 274 P CA -0.408 62.662 63.100 -0.050 0.000 0.786 274 P CB 0.599 32.155 31.700 -0.240 0.000 0.927 275 K N 3.505 123.912 120.400 0.011 0.000 2.312 275 K HA 0.422 4.744 4.320 0.004 0.000 0.287 275 K C -0.933 175.760 176.600 0.156 0.000 1.062 275 K CA -0.296 55.990 56.287 -0.002 0.000 0.934 275 K CB -0.182 32.290 32.500 -0.047 0.000 1.027 275 K HN 0.476 nan 8.250 nan 0.000 0.478 276 F N 1.010 120.927 119.950 -0.055 0.000 2.654 276 F HA 0.478 5.008 4.527 0.005 0.000 0.308 276 F C -1.658 174.142 175.800 0.001 0.000 1.108 276 F CA -1.184 56.832 58.000 0.026 0.000 0.957 276 F CB 1.295 40.395 39.000 0.166 0.000 1.309 276 F HN 0.312 nan 8.300 nan 0.000 0.446 277 K N 2.991 123.473 120.400 0.138 0.000 2.463 277 K HA 0.751 5.073 4.320 0.004 0.000 0.255 277 K C -2.239 174.475 176.600 0.189 0.000 0.942 277 K CA -0.689 55.619 56.287 0.035 0.000 0.814 277 K CB 2.092 34.581 32.500 -0.018 0.000 1.122 277 K HN 0.733 nan 8.250 nan 0.000 0.425 278 V N 3.510 123.557 119.914 0.222 0.000 2.495 278 V HA 0.407 4.529 4.120 0.004 0.000 0.298 278 V C -0.753 175.448 176.094 0.179 0.000 1.031 278 V CA -0.732 61.718 62.300 0.249 0.000 0.871 278 V CB 1.595 33.653 31.823 0.391 0.000 0.988 278 V HN 0.840 nan 8.190 nan 0.000 0.432 279 E N 3.975 124.271 120.200 0.159 0.000 2.224 279 E HA 0.548 4.901 4.350 0.004 0.000 0.265 279 E C -1.370 175.341 176.600 0.184 0.000 0.878 279 E CA -0.788 55.719 56.400 0.179 0.000 0.759 279 E CB 1.392 31.181 29.700 0.147 0.000 1.164 279 E HN 0.477 nan 8.360 nan 0.000 0.414 280 K N 4.168 124.702 120.400 0.223 0.000 2.468 280 K HA 0.366 4.689 4.320 0.004 0.000 0.252 280 K C -0.963 175.762 176.600 0.208 0.000 0.932 280 K CA -0.706 55.700 56.287 0.198 0.000 0.794 280 K CB 2.174 34.802 32.500 0.213 0.000 1.241 280 K HN 0.641 nan 8.250 nan 0.000 0.428 281 M N 4.911 124.606 119.600 0.159 0.000 2.336 281 M HA 0.505 4.988 4.480 0.004 0.000 0.342 281 M C -0.761 175.613 176.300 0.123 0.000 1.128 281 M CA -0.870 54.514 55.300 0.140 0.000 1.016 281 M CB 0.953 33.615 32.600 0.103 0.000 1.665 281 M HN 0.681 nan 8.290 nan 0.000 0.445 282 I N 0.389 121.045 120.570 0.144 0.000 2.785 282 I HA 0.578 4.751 4.170 0.004 0.000 0.302 282 I C -1.202 174.947 176.117 0.053 0.000 1.069 282 I CA -0.850 60.493 61.300 0.073 0.000 1.045 282 I CB 2.095 40.114 38.000 0.032 0.000 1.236 282 I HN 0.485 nan 8.210 nan 0.000 0.429 283 D N 5.402 125.801 120.400 -0.001 0.000 2.467 283 D HA 0.433 5.075 4.640 0.004 0.000 0.220 283 D C -1.846 174.425 176.300 -0.048 0.000 1.103 283 D CA -2.263 51.728 54.000 -0.015 0.000 0.886 283 D CB 1.528 42.305 40.800 -0.039 0.000 1.025 283 D HN 0.334 nan 8.370 nan 0.000 0.514 284 P HA -0.060 nan 4.420 nan 0.000 0.225 284 P C 1.302 178.582 177.300 -0.033 0.000 1.156 284 P CA 0.499 63.580 63.100 -0.032 0.000 0.787 284 P CB 0.333 32.051 31.700 0.029 0.000 0.802 285 K N 0.625 120.970 120.400 -0.091 0.000 2.015 285 K HA -0.253 4.070 4.320 0.004 0.000 0.216 285 K C 1.968 178.368 176.600 -0.333 0.000 1.052 285 K CA 2.025 58.099 56.287 -0.355 0.000 0.937 285 K CB -0.774 31.407 32.500 -0.532 0.000 0.719 285 K HN 0.009 nan 8.250 nan 0.000 0.446 286 A N 0.740 123.421 122.820 -0.231 0.000 1.883 286 A HA -0.219 4.104 4.320 0.004 0.000 0.217 286 A C 2.513 180.025 177.584 -0.120 0.000 1.186 286 A CA 1.929 53.862 52.037 -0.172 0.000 0.624 286 A CB -1.102 17.816 19.000 -0.137 0.000 0.822 286 A HN 0.631 nan 8.150 nan 0.000 0.444 287 C N -0.939 118.296 119.300 -0.108 0.000 2.446 287 C HA 0.009 4.472 4.460 0.004 0.000 0.277 287 C C 2.653 177.626 174.990 -0.028 0.000 1.275 287 C CA 0.911 59.872 59.018 -0.095 0.000 1.727 287 C CB -1.464 26.186 27.740 -0.150 0.000 2.010 287 C HN 0.622 nan 8.230 nan 0.000 0.486 288 L N 0.510 121.753 121.223 0.033 0.000 2.093 288 L HA -0.147 4.196 4.340 0.004 0.000 0.208 288 L C 2.618 179.583 176.870 0.160 0.000 1.085 288 L CA 1.496 56.432 54.840 0.160 0.000 0.755 288 L CB -0.774 41.472 42.059 0.313 0.000 0.904 288 L HN 0.437 nan 8.230 nan 0.000 0.435 289 E N 0.209 120.464 120.200 0.090 0.000 2.058 289 E HA -0.224 4.129 4.350 0.004 0.000 0.194 289 E C 1.898 178.524 176.600 0.044 0.000 0.997 289 E CA 1.291 57.735 56.400 0.074 0.000 0.801 289 E CB -0.162 29.514 29.700 -0.039 0.000 0.746 289 E HN 0.469 nan 8.360 nan 0.000 0.450 290 N N 0.503 119.206 118.700 0.005 0.000 2.205 290 N HA -0.132 4.611 4.740 0.004 0.000 0.186 290 N C 1.460 176.979 175.510 0.014 0.000 1.015 290 N CA 0.789 53.836 53.050 -0.005 0.000 0.862 290 N CB -0.083 38.382 38.487 -0.036 0.000 0.986 290 N HN 0.104 nan 8.380 nan 0.000 0.429 291 L N -0.765 120.481 121.223 0.038 0.000 2.478 291 L HA 0.122 4.465 4.340 0.004 0.000 0.223 291 L C 1.618 178.519 176.870 0.052 0.000 1.140 291 L CA 1.045 55.918 54.840 0.055 0.000 0.842 291 L CB -1.092 41.029 42.059 0.104 0.000 0.953 291 L HN 0.357 nan 8.230 nan 0.000 0.452 292 G N -1.470 107.365 108.800 0.059 0.000 2.318 292 G HA2 -0.177 3.786 3.960 0.004 0.000 0.172 292 G HA3 -0.177 3.786 3.960 0.004 0.000 0.172 292 G C 0.376 175.320 174.900 0.075 0.000 1.002 292 G CA -0.464 44.666 45.100 0.049 0.000 0.697 292 G HN 0.158 nan 8.290 nan 0.000 0.483 293 L N 1.470 122.764 121.223 0.119 0.000 2.462 293 L HA 0.482 4.824 4.340 0.004 0.000 0.283 293 L C 1.742 178.765 176.870 0.253 0.000 1.166 293 L CA 0.667 55.599 54.840 0.155 0.000 0.964 293 L CB 0.463 42.639 42.059 0.194 0.000 1.294 293 L HN 0.392 nan 8.230 nan 0.000 0.449 294 K N 0.975 121.495 120.400 0.201 0.000 2.306 294 K HA 0.030 4.353 4.320 0.004 0.000 0.200 294 K C 1.687 178.401 176.600 0.190 0.000 1.083 294 K CA 0.296 56.716 56.287 0.221 0.000 0.959 294 K CB -0.350 32.257 32.500 0.178 0.000 0.994 294 K HN 0.615 nan 8.250 nan 0.000 0.492 295 H N -0.095 118.980 119.070 0.007 0.000 2.428 295 H HA -0.020 4.539 4.556 0.004 0.000 0.296 295 H C 2.594 177.880 175.328 -0.069 0.000 1.062 295 H CA 1.320 57.345 56.048 -0.039 0.000 1.350 295 H CB -0.165 29.540 29.762 -0.095 0.000 1.403 295 H HN 0.387 nan 8.280 nan 0.000 0.533 296 I N 0.858 121.398 120.570 -0.050 0.000 2.113 296 I HA -0.288 3.884 4.170 0.004 0.000 0.242 296 I C 2.125 178.119 176.117 -0.205 0.000 1.057 296 I CA 2.005 63.165 61.300 -0.234 0.000 1.314 296 I CB -1.583 35.988 38.000 -0.714 0.000 1.022 296 I HN 0.121 nan 8.210 nan 0.000 0.408 297 F N 0.397 120.413 119.950 0.110 0.000 2.765 297 F HA 0.319 4.848 4.527 0.004 0.000 0.302 297 F C 1.508 177.329 175.800 0.034 0.000 1.111 297 F CA 0.749 58.786 58.000 0.062 0.000 1.359 297 F CB 0.088 39.106 39.000 0.030 0.000 1.097 297 F HN 0.247 nan 8.300 nan 0.000 0.577 298 S N 0.711 116.500 115.700 0.148 0.000 2.422 298 S HA 0.176 4.649 4.470 0.004 0.000 0.308 298 S C 0.952 175.583 174.600 0.052 0.000 1.097 298 S CA -0.559 57.679 58.200 0.064 0.000 1.099 298 S CB 0.763 63.950 63.200 -0.022 0.000 0.976 298 S HN 0.346 nan 8.310 nan 0.000 0.471 299 E N 3.336 123.563 120.200 0.045 0.000 2.204 299 E HA -0.080 4.273 4.350 0.004 0.000 0.194 299 E C 1.799 178.413 176.600 0.022 0.000 0.989 299 E CA 1.401 57.825 56.400 0.040 0.000 0.824 299 E CB -0.146 29.569 29.700 0.024 0.000 0.756 299 E HN 0.961 nan 8.360 nan 0.000 0.477 300 D N 0.507 120.907 120.400 -0.001 0.000 2.249 300 D HA -0.027 4.615 4.640 0.004 0.000 0.205 300 D C 1.856 178.133 176.300 -0.038 0.000 0.962 300 D CA 1.254 55.244 54.000 -0.017 0.000 0.860 300 D CB -0.172 40.613 40.800 -0.025 0.000 0.955 300 D HN 0.032 nan 8.370 nan 0.000 0.505 301 T N -0.514 113.994 114.554 -0.076 0.000 2.955 301 T HA 0.215 4.568 4.350 0.004 0.000 0.251 301 T C 1.014 175.665 174.700 -0.081 0.000 1.002 301 T CA 0.795 62.803 62.100 -0.154 0.000 0.970 301 T CB -0.105 68.529 68.868 -0.391 0.000 1.091 301 T HN 0.488 nan 8.240 nan 0.000 0.495 302 S N 1.774 117.461 115.700 -0.023 0.000 2.572 302 S HA 0.277 4.750 4.470 0.004 0.000 0.279 302 S C -0.431 174.161 174.600 -0.012 0.000 1.341 302 S CA -0.541 57.668 58.200 0.014 0.000 1.043 302 S CB 0.914 64.196 63.200 0.137 0.000 0.887 302 S HN 0.241 nan 8.310 nan 0.000 0.516 303 D N 1.410 121.713 120.400 -0.161 0.000 2.438 303 D HA 0.278 4.920 4.640 0.004 0.000 0.257 303 D C -1.285 174.819 176.300 -0.326 0.000 1.148 303 D CA -0.598 53.312 54.000 -0.151 0.000 0.902 303 D CB -0.046 40.687 40.800 -0.112 0.000 1.062 303 D HN 0.556 nan 8.370 nan 0.000 0.518 304 F N 1.534 121.444 119.950 -0.067 0.000 2.916 304 F HA 0.132 4.662 4.527 0.004 0.000 0.294 304 F C 1.973 177.696 175.800 -0.127 0.000 1.189 304 F CA -0.249 57.682 58.000 -0.114 0.000 1.369 304 F CB 0.565 39.484 39.000 -0.135 0.000 0.961 304 F HN 0.181 nan 8.300 nan 0.000 0.508 305 S N -0.174 115.527 115.700 0.002 0.000 2.515 305 S HA -0.086 4.387 4.470 0.004 0.000 0.231 305 S C 2.393 176.979 174.600 -0.024 0.000 0.987 305 S CA 0.938 59.133 58.200 -0.009 0.000 0.936 305 S CB -0.161 63.030 63.200 -0.014 0.000 0.766 305 S HN 0.637 nan 8.310 nan 0.000 0.528 306 G N 1.849 110.625 108.800 -0.040 0.000 2.534 306 G HA2 -0.058 3.905 3.960 0.004 0.000 0.217 306 G HA3 -0.058 3.905 3.960 0.004 0.000 0.217 306 G C 1.244 176.081 174.900 -0.105 0.000 1.128 306 G CA 0.798 45.884 45.100 -0.024 0.000 0.784 306 G HN 0.656 nan 8.290 nan 0.000 0.542 307 M N -2.384 117.048 119.600 -0.280 0.000 2.379 307 M HA 0.454 4.937 4.480 0.004 0.000 0.268 307 M C 0.381 176.535 176.300 -0.243 0.000 1.185 307 M CA -0.014 54.942 55.300 -0.574 0.000 1.121 307 M CB 1.183 32.950 32.600 -1.388 0.000 1.608 307 M HN -0.001 nan 8.290 nan 0.000 0.569 308 S N 0.335 115.959 115.700 -0.127 0.000 2.546 308 S HA 0.375 4.847 4.470 0.004 0.000 0.272 308 S C -0.292 174.297 174.600 -0.017 0.000 1.140 308 S CA -0.532 57.633 58.200 -0.059 0.000 0.920 308 S CB 1.672 64.832 63.200 -0.067 0.000 1.083 308 S HN 0.302 nan 8.310 nan 0.000 0.476 309 E N 1.977 122.173 120.200 -0.006 0.000 2.465 309 E HA 0.134 4.487 4.350 0.004 0.000 0.191 309 E C 0.012 176.615 176.600 0.006 0.000 1.053 309 E CA 0.219 56.621 56.400 0.003 0.000 0.869 309 E CB 0.304 30.008 29.700 0.006 0.000 0.977 309 E HN 0.610 nan 8.360 nan 0.000 0.483 310 T N 1.891 116.446 114.554 0.003 0.000 2.884 310 T HA 0.177 4.530 4.350 0.004 0.000 0.298 310 T C 0.455 175.161 174.700 0.011 0.000 0.998 310 T CA -0.077 62.025 62.100 0.005 0.000 1.124 310 T CB 1.178 70.046 68.868 -0.000 0.000 0.931 310 T HN -0.107 nan 8.240 nan 0.000 0.531 311 K N 1.290 121.697 120.400 0.012 0.000 2.185 311 K HA 0.463 4.786 4.320 0.004 0.000 0.271 311 K C 1.202 177.812 176.600 0.016 0.000 1.013 311 K CA 0.040 56.336 56.287 0.015 0.000 0.943 311 K CB 0.743 33.250 32.500 0.012 0.000 0.998 311 K HN 0.882 nan 8.250 nan 0.000 0.468 312 G N 0.482 109.295 108.800 0.022 0.000 2.182 312 G HA2 -0.209 3.754 3.960 0.004 0.000 0.248 312 G HA3 -0.209 3.754 3.960 0.004 0.000 0.248 312 G C -0.144 174.766 174.900 0.017 0.000 1.042 312 G CA -0.150 44.961 45.100 0.019 0.000 0.775 312 G HN 0.329 nan 8.290 nan 0.000 0.501 313 V N -0.093 119.838 119.914 0.027 0.000 2.617 313 V HA 0.911 5.033 4.120 0.004 0.000 0.298 313 V C 0.655 176.762 176.094 0.021 0.000 1.048 313 V CA 0.381 62.672 62.300 -0.014 0.000 0.964 313 V CB 1.494 33.291 31.823 -0.043 0.000 1.004 313 V HN 1.669 nan 8.190 nan 0.000 0.466 314 A N 3.304 126.063 122.820 -0.101 0.000 2.566 314 A HA 0.674 4.997 4.320 0.004 0.000 0.290 314 A C -1.400 176.049 177.584 -0.225 0.000 1.071 314 A CA -0.730 51.270 52.037 -0.061 0.000 0.658 314 A CB 1.039 20.085 19.000 0.077 0.000 1.285 314 A HN 0.777 nan 8.150 nan 0.000 0.427 315 L N 1.717 122.830 121.223 -0.183 0.000 2.485 315 L HA 0.344 4.686 4.340 0.004 0.000 0.279 315 L C 1.155 178.067 176.870 0.069 0.000 1.124 315 L CA 1.034 55.786 54.840 -0.147 0.000 0.888 315 L CB -0.186 41.724 42.059 -0.248 0.000 1.217 315 L HN 0.667 nan 8.230 nan 0.000 0.464 316 S N 3.362 119.070 115.700 0.013 0.000 2.362 316 S HA 0.064 4.536 4.470 0.004 0.000 0.221 316 S C 0.654 175.295 174.600 0.069 0.000 1.032 316 S CA 0.728 58.942 58.200 0.024 0.000 0.973 316 S CB -0.157 62.990 63.200 -0.089 0.000 0.849 316 S HN 0.759 nan 8.310 nan 0.000 0.465 317 N N -0.580 118.159 118.700 0.065 0.000 2.484 317 N HA 0.440 5.182 4.740 0.004 0.000 0.269 317 N C -2.016 173.564 175.510 0.116 0.000 1.237 317 N CA -0.398 52.694 53.050 0.072 0.000 0.838 317 N CB 1.913 40.397 38.487 -0.005 0.000 1.593 317 N HN -0.138 nan 8.380 nan 0.000 0.485 318 V N 2.639 122.629 119.914 0.128 0.000 2.531 318 V HA 0.587 4.710 4.120 0.004 0.000 0.301 318 V C -0.208 175.956 176.094 0.117 0.000 1.034 318 V CA -0.588 61.798 62.300 0.144 0.000 0.865 318 V CB 1.393 33.331 31.823 0.193 0.000 0.995 318 V HN 0.544 nan 8.190 nan 0.000 0.424 319 I N 3.894 124.539 120.570 0.124 0.000 2.474 319 I HA 0.530 4.702 4.170 0.004 0.000 0.294 319 I C -0.801 175.408 176.117 0.155 0.000 1.005 319 I CA -0.516 60.850 61.300 0.110 0.000 1.113 319 I CB 1.720 39.763 38.000 0.072 0.000 1.289 319 I HN 0.738 nan 8.210 nan 0.000 0.436 320 H N 5.547 124.641 119.070 0.041 0.000 3.240 320 H HA 0.429 4.987 4.556 0.004 0.000 0.326 320 H C -1.346 174.010 175.328 0.046 0.000 1.015 320 H CA -0.598 55.486 56.048 0.058 0.000 1.504 320 H CB 1.177 31.008 29.762 0.116 0.000 1.754 320 H HN 0.470 nan 8.280 nan 0.000 0.505 321 K N 4.676 124.962 120.400 -0.190 0.000 2.378 321 K HA 0.676 4.999 4.320 0.004 0.000 0.252 321 K C -1.537 175.003 176.600 -0.101 0.000 0.931 321 K CA -0.743 55.477 56.287 -0.112 0.000 0.794 321 K CB 1.747 34.092 32.500 -0.259 0.000 1.181 321 K HN 0.330 nan 8.250 nan 0.000 0.425 325 E N 5.510 125.464 120.200 -0.411 0.000 2.191 325 E HA 0.596 4.949 4.350 0.004 0.000 0.263 325 E C -1.571 174.669 176.600 -0.601 0.000 0.881 325 E CA -0.737 55.403 56.400 -0.433 0.000 0.757 325 E CB 1.340 30.860 29.700 -0.299 0.000 1.147 325 E HN 0.583 nan 8.360 nan 0.000 0.414 326 I N 4.812 124.976 120.570 -0.676 0.000 2.389 326 I HA 0.290 4.462 4.170 0.004 0.000 0.288 326 I C 0.370 176.281 176.117 -0.344 0.000 0.999 326 I CA -0.256 60.677 61.300 -0.612 0.000 1.129 326 I CB 0.914 38.396 38.000 -0.863 0.000 1.288 326 I HN 0.710 nan 8.210 nan 0.000 0.444 327 T N 1.775 116.206 114.554 -0.205 0.000 2.669 327 T HA 0.466 4.818 4.350 0.004 0.000 0.283 327 T C 0.678 175.454 174.700 0.126 0.000 1.019 327 T CA -0.501 61.552 62.100 -0.078 0.000 1.039 327 T CB 1.599 70.408 68.868 -0.099 0.000 1.374 327 T HN 0.336 nan 8.240 nan 0.000 0.523 328 E N 0.297 120.566 120.200 0.116 0.000 2.285 328 E HA 0.120 4.472 4.350 0.004 0.000 0.194 328 E C 0.117 176.935 176.600 0.363 0.000 0.997 328 E CA 0.209 56.775 56.400 0.277 0.000 0.845 328 E CB -0.209 29.597 29.700 0.177 0.000 0.782 328 E HN 0.631 nan 8.360 nan 0.000 0.491 329 D N 0.396 120.910 120.400 0.191 0.000 2.533 329 D HA 0.237 4.880 4.640 0.004 0.000 0.236 329 D C 0.148 176.574 176.300 0.210 0.000 1.137 329 D CA 0.960 55.037 54.000 0.129 0.000 0.867 329 D CB 0.490 41.291 40.800 0.002 0.000 1.170 329 D HN 0.136 nan 8.370 nan 0.000 0.474 344 H N -0.663 118.399 119.070 -0.013 0.000 2.679 344 H HA 0.839 5.397 4.556 0.004 0.000 0.369 344 H C 0.015 175.336 175.328 -0.011 0.000 1.178 344 H CA 0.180 56.223 56.048 -0.009 0.000 1.419 344 H CB 1.144 30.904 29.762 -0.003 0.000 1.458 344 H HN 0.750 nan 8.280 nan 0.000 0.605 345 K N 1.333 121.728 120.400 -0.008 0.000 2.397 345 K HA 0.507 4.829 4.320 0.004 0.000 0.253 345 K C -1.962 174.635 176.600 -0.005 0.000 0.932 345 K CA -0.461 55.821 56.287 -0.009 0.000 0.795 345 K CB 1.742 34.235 32.500 -0.011 0.000 1.159 345 K HN 1.033 nan 8.250 nan 0.000 0.424 346 D N 0.662 121.060 120.400 -0.003 0.000 2.615 346 D HA 0.310 4.953 4.640 0.004 0.000 0.267 346 D C -1.396 174.901 176.300 -0.005 0.000 1.236 346 D CA -0.396 53.602 54.000 -0.003 0.000 0.839 346 D CB 2.296 43.096 40.800 0.000 0.000 1.380 346 D HN 0.614 nan 8.370 nan 0.000 0.433 347 E N 1.203 121.397 120.200 -0.010 0.000 2.234 347 E HA 0.426 4.778 4.350 0.004 0.000 0.266 347 E C -1.488 175.096 176.600 -0.027 0.000 0.877 347 E CA -0.714 55.677 56.400 -0.015 0.000 0.758 347 E CB 1.417 31.111 29.700 -0.010 0.000 1.170 347 E HN 0.185 nan 8.360 nan 0.000 0.415 348 L N 5.897 127.091 121.223 -0.047 0.000 2.377 348 L HA 0.394 4.737 4.340 0.004 0.000 0.270 348 L C -1.419 175.400 176.870 -0.085 0.000 0.991 348 L CA -0.237 54.555 54.840 -0.080 0.000 0.851 348 L CB 1.032 43.011 42.059 -0.133 0.000 1.218 348 L HN 0.730 nan 8.230 nan 0.000 0.420 349 N N 4.071 122.740 118.700 -0.051 0.000 2.706 349 N HA 0.320 5.063 4.740 0.004 0.000 0.240 349 N C -0.351 175.129 175.510 -0.050 0.000 1.039 349 N CA -0.266 52.764 53.050 -0.033 0.000 0.888 349 N CB 1.434 39.929 38.487 0.015 0.000 1.128 349 N HN 0.674 nan 8.380 nan 0.000 0.512 350 A N 3.063 125.789 122.820 -0.157 0.000 3.077 350 A HA 0.045 4.368 4.320 0.004 0.000 0.255 350 A C 0.543 178.126 177.584 -0.002 0.000 1.728 350 A CA -0.391 51.502 52.037 -0.242 0.000 1.383 350 A CB -0.441 18.195 19.000 -0.606 0.000 1.097 350 A HN 0.763 nan 8.150 nan 0.000 0.634 351 D N 0.078 120.485 120.400 0.010 0.000 2.427 351 D HA 0.038 4.681 4.640 0.004 0.000 0.224 351 D C 0.262 176.241 176.300 -0.535 0.000 1.157 351 D CA -0.027 53.959 54.000 -0.022 0.000 0.828 351 D CB -0.276 40.545 40.800 0.034 0.000 0.974 351 D HN 0.652 nan 8.370 nan 0.000 0.498 352 H N -3.015 115.732 119.070 -0.538 0.000 2.990 352 H HA 0.516 5.075 4.556 0.004 0.000 0.343 352 H C -3.281 172.088 175.328 0.069 0.000 1.270 352 H CA -2.209 53.426 56.048 -0.688 0.000 1.118 352 H CB -0.064 29.517 29.762 -0.303 0.000 1.861 352 H HN -0.318 nan 8.280 nan 0.000 0.544 353 P HA 0.037 nan 4.420 nan 0.000 0.264 353 P C -0.800 176.684 177.300 0.308 0.000 1.183 353 P CA 0.684 64.010 63.100 0.376 0.000 0.763 353 P CB -0.054 31.806 31.700 0.268 0.000 0.807 354 F N 0.900 121.015 119.950 0.275 0.000 2.643 354 F HA 0.697 5.226 4.527 0.003 0.000 0.314 354 F C -1.129 174.846 175.800 0.292 0.000 1.096 354 F CA -1.545 56.576 58.000 0.201 0.000 0.953 354 F CB 0.870 39.936 39.000 0.110 0.000 1.345 354 F HN 0.011 nan 8.300 nan 0.000 0.468 355 I N 2.150 123.004 120.570 0.473 0.000 2.437 355 I HA 0.425 4.597 4.170 0.004 0.000 0.298 355 I C -1.144 175.268 176.117 0.492 0.000 0.984 355 I CA -1.063 60.455 61.300 0.362 0.000 1.214 355 I CB 1.733 39.888 38.000 0.259 0.000 1.365 355 I HN 0.755 nan 8.210 nan 0.000 0.469 356 Y N 5.724 126.230 120.300 0.343 0.000 2.512 356 Y HA 0.837 5.390 4.550 0.004 0.000 0.348 356 Y C -0.942 175.042 175.900 0.141 0.000 0.990 356 Y CA -1.440 56.853 58.100 0.322 0.000 1.033 356 Y CB 1.072 39.834 38.460 0.502 0.000 1.259 356 Y HN 0.437 nan 8.280 nan 0.000 0.461 357 I N 0.817 121.532 120.570 0.241 0.000 2.785 357 I HA 0.719 4.891 4.170 0.004 0.000 0.302 357 I C -1.448 174.910 176.117 0.403 0.000 1.069 357 I CA -1.408 59.941 61.300 0.082 0.000 1.045 357 I CB 2.635 40.458 38.000 -0.295 0.000 1.236 357 I HN 0.674 nan 8.210 nan 0.000 0.429 358 I N 4.214 125.028 120.570 0.407 0.000 2.355 358 I HA 0.469 4.641 4.170 0.004 0.000 0.288 358 I C -0.139 176.170 176.117 0.320 0.000 0.999 358 I CA -0.464 61.128 61.300 0.487 0.000 1.163 358 I CB 1.314 39.693 38.000 0.632 0.000 1.316 358 I HN 0.540 nan 8.210 nan 0.000 0.454 359 R N 3.219 123.940 120.500 0.368 0.000 2.407 359 R HA 0.303 4.646 4.340 0.004 0.000 0.303 359 R C -0.544 175.934 176.300 0.296 0.000 0.981 359 R CA -1.071 55.196 56.100 0.278 0.000 0.905 359 R CB 1.444 31.930 30.300 0.311 0.000 1.099 359 R HN 0.466 nan 8.270 nan 0.000 0.459 360 H N 3.116 122.254 119.070 0.114 0.000 3.015 360 H HA 0.091 4.649 4.556 0.004 0.000 0.268 360 H C 0.629 176.030 175.328 0.121 0.000 1.113 360 H CA 0.014 56.125 56.048 0.105 0.000 1.479 360 H CB 0.283 30.065 29.762 0.032 0.000 1.493 360 H HN 0.485 nan 8.280 nan 0.000 0.486 361 N N 4.422 123.092 118.700 -0.050 0.000 2.166 361 N HA -0.188 4.554 4.740 0.004 0.000 0.186 361 N C 1.758 177.171 175.510 -0.161 0.000 1.019 361 N CA 1.035 54.072 53.050 -0.023 0.000 0.856 361 N CB 0.002 38.534 38.487 0.074 0.000 0.993 361 N HN 0.644 nan 8.380 nan 0.000 0.426 362 K N 0.597 120.756 120.400 -0.400 0.000 1.991 362 K HA -0.132 4.190 4.320 0.004 0.000 0.212 362 K C 1.824 178.305 176.600 -0.199 0.000 1.049 362 K CA 2.087 58.191 56.287 -0.305 0.000 0.932 362 K CB -0.170 32.119 32.500 -0.351 0.000 0.717 362 K HN 0.336 nan 8.250 nan 0.000 0.441 363 T N -2.858 111.567 114.554 -0.214 0.000 3.065 363 T HA 0.089 4.441 4.350 0.004 0.000 0.252 363 T C 0.740 175.434 174.700 -0.011 0.000 1.099 363 T CA 0.273 62.360 62.100 -0.023 0.000 1.063 363 T CB 0.210 69.147 68.868 0.115 0.000 0.948 363 T HN 0.231 nan 8.240 nan 0.000 0.506 364 R N 0.390 120.877 120.500 -0.022 0.000 3.994 364 R HA -0.110 4.233 4.340 0.004 0.000 0.403 364 R C -0.119 176.198 176.300 0.029 0.000 1.126 364 R CA 0.768 56.870 56.100 0.003 0.000 1.143 364 R CB -3.068 27.217 30.300 -0.024 0.000 1.695 364 R HN 0.780 nan 8.270 nan 0.000 0.555 365 N N 0.373 119.118 118.700 0.075 0.000 2.492 365 N HA 0.214 4.957 4.740 0.004 0.000 0.262 365 N C 0.539 176.092 175.510 0.072 0.000 1.202 365 N CA 0.226 53.321 53.050 0.075 0.000 0.926 365 N CB 0.394 38.934 38.487 0.088 0.000 1.078 365 N HN 0.378 nan 8.380 nan 0.000 0.454 366 I N 3.741 124.333 120.570 0.038 0.000 2.517 366 I HA -0.048 4.125 4.170 0.004 0.000 0.285 366 I C 1.551 177.645 176.117 -0.038 0.000 1.106 366 I CA -0.217 61.085 61.300 0.003 0.000 1.402 366 I CB 0.510 38.488 38.000 -0.036 0.000 1.399 366 I HN 0.416 nan 8.210 nan 0.000 0.535 367 I N 5.752 126.264 120.570 -0.097 0.000 2.556 367 I HA 0.096 4.269 4.170 0.004 0.000 0.251 367 I C 0.520 176.261 176.117 -0.626 0.000 1.105 367 I CA 1.087 62.164 61.300 -0.371 0.000 1.436 367 I CB -0.452 37.276 38.000 -0.452 0.000 1.139 367 I HN 0.279 nan 8.210 nan 0.000 0.438 368 F N -0.302 119.675 119.950 0.045 0.000 2.563 368 F HA 0.498 5.027 4.527 0.004 0.000 0.316 368 F C -0.507 175.326 175.800 0.056 0.000 1.076 368 F CA -1.034 57.011 58.000 0.074 0.000 0.921 368 F CB 2.024 41.154 39.000 0.216 0.000 1.209 368 F HN -0.274 nan 8.300 nan 0.000 0.462 369 F N 1.135 121.055 119.950 -0.050 0.000 2.585 369 F HA 0.735 5.264 4.527 0.004 0.000 0.319 369 F C -0.285 175.444 175.800 -0.118 0.000 1.165 369 F CA -0.370 57.504 58.000 -0.209 0.000 0.949 369 F CB 1.516 40.242 39.000 -0.456 0.000 1.218 369 F HN 0.613 nan 8.300 nan 0.000 0.453 370 G N 4.269 113.044 108.800 -0.041 0.000 2.695 370 G HA2 0.461 4.423 3.960 0.004 0.000 0.290 370 G HA3 0.461 4.423 3.960 0.004 0.000 0.290 370 G C -2.396 172.346 174.900 -0.265 0.000 1.410 370 G CA -0.903 44.030 45.100 -0.279 0.000 0.844 370 G HN 0.571 nan 8.290 nan 0.000 0.478 371 K N 0.184 120.640 120.400 0.093 0.000 2.426 371 K HA 0.597 4.919 4.320 0.004 0.000 0.254 371 K C -1.544 175.115 176.600 0.099 0.000 0.936 371 K CA -0.721 55.678 56.287 0.186 0.000 0.801 371 K CB 1.829 34.512 32.500 0.305 0.000 1.139 371 K HN 0.331 nan 8.250 nan 0.000 0.424 375 P HA 0.000 nan 4.420 nan 0.000 0.216 375 P CA 0.000 62.909 63.100 -0.318 0.000 0.800 375 P CB 0.000 31.634 31.700 -0.110 0.000 0.726