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 3fml_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVXXX XXXSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFXLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.055 0.000 1.382 4 E CA 0.000 56.422 56.400 0.036 0.000 0.976 4 E CB 0.000 29.717 29.700 0.028 0.000 0.812 5 R N 1.814 122.361 120.500 0.078 0.000 2.370 5 R HA 0.254 4.603 4.340 0.014 0.000 0.309 5 R C -1.731 174.642 176.300 0.122 0.000 1.059 5 R CA -1.006 55.172 56.100 0.131 0.000 0.981 5 R CB 0.247 30.637 30.300 0.151 0.000 0.972 5 R HN 0.389 nan 8.270 nan 0.000 0.437 6 P HA 0.055 nan 4.420 nan 0.000 0.272 6 P C -0.784 176.561 177.300 0.076 0.000 1.240 6 P CA -0.254 62.837 63.100 -0.014 0.000 0.791 6 P CB 0.600 32.173 31.700 -0.211 0.000 0.978 7 T N 1.527 116.087 114.554 0.011 0.000 2.832 7 T HA 0.358 4.717 4.350 0.014 0.000 0.296 7 T C -0.088 174.646 174.700 0.056 0.000 0.968 7 T CA 0.248 62.415 62.100 0.112 0.000 1.107 7 T CB -0.270 68.637 68.868 0.065 0.000 0.916 7 T HN 0.113 nan 8.240 nan 0.000 0.517 8 F N 2.707 122.679 119.950 0.037 0.000 2.425 8 F HA 0.553 5.088 4.527 0.014 0.000 0.331 8 F C 0.076 175.961 175.800 0.140 0.000 1.085 8 F CA -1.304 56.718 58.000 0.036 0.000 1.028 8 F CB 1.027 40.015 39.000 -0.020 0.000 1.177 8 F HN 0.572 nan 8.300 nan 0.000 0.487 9 Y N -0.470 119.922 120.300 0.153 0.000 2.499 9 Y HA 0.798 5.356 4.550 0.014 0.000 0.347 9 Y C -0.697 175.295 175.900 0.153 0.000 0.987 9 Y CA -1.583 56.591 58.100 0.123 0.000 1.044 9 Y CB 1.181 39.681 38.460 0.067 0.000 1.245 9 Y HN 0.497 nan 8.280 nan 0.000 0.461 10 R N 2.328 122.922 120.500 0.157 0.000 2.500 10 R HA 0.475 4.823 4.340 0.014 0.000 0.277 10 R C -1.165 175.210 176.300 0.125 0.000 1.026 10 R CA -0.851 55.309 56.100 0.100 0.000 1.058 10 R CB 1.452 31.826 30.300 0.124 0.000 1.078 10 R HN 0.882 nan 8.270 nan 0.000 0.509 11 Q N 1.381 121.253 119.800 0.121 0.000 2.430 11 Q HA 0.073 4.421 4.340 0.014 0.000 0.253 11 Q C -1.801 174.296 176.000 0.161 0.000 0.945 11 Q CA -0.412 55.470 55.803 0.132 0.000 0.964 11 Q CB 1.921 30.720 28.738 0.102 0.000 1.460 11 Q HN 0.651 nan 8.270 nan 0.000 0.428 12 E N 3.739 124.015 120.200 0.127 0.000 2.259 12 E HA 0.355 4.714 4.350 0.014 0.000 0.281 12 E C -0.610 176.031 176.600 0.068 0.000 1.027 12 E CA 0.087 56.568 56.400 0.135 0.000 0.838 12 E CB 0.846 30.608 29.700 0.104 0.000 1.066 12 E HN 0.692 nan 8.360 nan 0.000 0.401 13 L N 3.026 124.291 121.223 0.070 0.000 3.327 13 L HA 0.202 4.551 4.340 0.014 0.000 0.168 13 L C 0.488 177.368 176.870 0.016 0.000 1.196 13 L CA -0.256 54.550 54.840 -0.057 0.000 0.848 13 L CB 0.085 41.926 42.059 -0.364 0.000 1.459 13 L HN 0.444 nan 8.230 nan 0.000 0.574 14 N N 1.293 120.052 118.700 0.098 0.000 2.843 14 N HA 0.034 4.783 4.740 0.014 0.000 0.284 14 N C -0.495 175.080 175.510 0.109 0.000 1.274 14 N CA -0.080 53.036 53.050 0.110 0.000 1.045 14 N CB 0.177 38.763 38.487 0.166 0.000 1.370 14 N HN 0.112 nan 8.380 nan 0.000 0.525 15 K N -0.572 119.880 120.400 0.087 0.000 3.020 15 K HA -0.163 4.166 4.320 0.014 0.000 0.266 15 K C -0.758 175.903 176.600 0.102 0.000 1.067 15 K CA 0.886 57.220 56.287 0.078 0.000 0.780 15 K CB -2.207 30.323 32.500 0.049 0.000 1.220 15 K HN 0.335 nan 8.250 nan 0.000 0.483 16 T N 0.458 115.118 114.554 0.178 0.000 2.824 16 T HA 0.549 4.908 4.350 0.014 0.000 0.282 16 T C 0.637 175.530 174.700 0.321 0.000 0.993 16 T CA -0.660 61.566 62.100 0.211 0.000 0.967 16 T CB 1.818 70.856 68.868 0.283 0.000 0.960 16 T HN 0.067 nan 8.240 nan 0.000 0.441 17 I N 3.132 123.819 120.570 0.195 0.000 2.308 17 I HA 0.196 4.374 4.170 0.014 0.000 0.293 17 I C -0.648 175.625 176.117 0.259 0.000 1.078 17 I CA -0.380 61.053 61.300 0.221 0.000 1.292 17 I CB 0.344 38.418 38.000 0.124 0.000 1.423 17 I HN 0.529 nan 8.210 nan 0.000 0.493 18 W N 5.904 127.266 121.300 0.104 0.000 2.338 18 W HA 0.356 5.024 4.660 0.014 0.000 0.307 18 W C 0.417 176.969 176.519 0.055 0.000 1.167 18 W CA -0.494 56.952 57.345 0.169 0.000 1.208 18 W CB 0.588 30.124 29.460 0.127 0.000 1.228 18 W HN 0.380 nan 8.180 nan 0.000 0.499 19 E N 3.376 123.717 120.200 0.236 0.000 2.186 19 E HA 0.457 4.816 4.350 0.014 0.000 0.255 19 E C -1.142 175.502 176.600 0.074 0.000 0.881 19 E CA -0.499 55.971 56.400 0.116 0.000 0.752 19 E CB 0.955 30.742 29.700 0.146 0.000 1.176 19 E HN 0.351 nan 8.360 nan 0.000 0.421 20 V N 1.342 121.208 119.914 -0.080 0.000 3.040 20 V HA 0.719 4.848 4.120 0.014 0.000 0.312 20 V C -2.795 172.949 176.094 -0.584 0.000 1.115 20 V CA -2.886 59.221 62.300 -0.322 0.000 0.998 20 V CB 1.637 33.353 31.823 -0.178 0.000 1.042 20 V HN 0.477 nan 8.190 nan 0.000 0.433 21 P HA 0.178 nan 4.420 nan 0.000 0.267 21 P C 0.589 177.753 177.300 -0.226 0.000 1.200 21 P CA 0.239 62.816 63.100 -0.871 0.000 0.772 21 P CB 0.418 31.565 31.700 -0.921 0.000 0.855 22 E N 2.492 122.633 120.200 -0.099 0.000 2.171 22 E HA -0.287 4.072 4.350 0.014 0.000 0.197 22 E C 1.886 178.436 176.600 -0.084 0.000 0.997 22 E CA 1.072 57.478 56.400 0.010 0.000 0.810 22 E CB -0.234 29.414 29.700 -0.086 0.000 0.738 22 E HN 0.510 nan 8.360 nan 0.000 0.467 23 R N 0.677 121.018 120.500 -0.265 0.000 2.139 23 R HA -0.169 4.179 4.340 0.014 0.000 0.243 23 R C 0.291 176.358 176.300 -0.388 0.000 1.145 23 R CA 1.121 56.982 56.100 -0.397 0.000 0.976 23 R CB -0.741 29.189 30.300 -0.616 0.000 0.866 23 R HN 0.156 nan 8.270 nan 0.000 0.449 24 Y N 2.084 122.366 120.300 -0.030 0.000 2.404 24 Y HA 0.250 4.809 4.550 0.014 0.000 0.344 24 Y C 0.439 176.438 175.900 0.165 0.000 0.995 24 Y CA -0.707 57.417 58.100 0.039 0.000 1.201 24 Y CB 0.916 39.390 38.460 0.023 0.000 1.151 24 Y HN 0.044 nan 8.280 nan 0.000 0.517 25 Q N 1.656 121.632 119.800 0.293 0.000 2.496 25 Q HA 0.310 4.658 4.340 0.014 0.000 0.286 25 Q C -0.338 175.802 176.000 0.234 0.000 1.103 25 Q CA -1.045 54.910 55.803 0.253 0.000 0.813 25 Q CB 1.812 30.655 28.738 0.175 0.000 1.444 25 Q HN 0.728 nan 8.270 nan 0.000 0.443 26 N N 0.188 118.985 118.700 0.162 0.000 2.738 26 N HA -0.187 4.562 4.740 0.014 0.000 0.249 26 N C -0.923 174.635 175.510 0.080 0.000 1.047 26 N CA 0.367 53.478 53.050 0.102 0.000 0.707 26 N CB -1.396 37.140 38.487 0.082 0.000 0.937 26 N HN 0.357 nan 8.380 nan 0.000 0.545 27 L N 0.324 121.585 121.223 0.063 0.000 2.462 27 L HA 0.222 4.571 4.340 0.014 0.000 0.272 27 L C 0.921 177.729 176.870 -0.103 0.000 1.166 27 L CA 0.844 55.657 54.840 -0.045 0.000 0.880 27 L CB 1.069 43.050 42.059 -0.129 0.000 1.142 27 L HN 0.243 nan 8.230 nan 0.000 0.473 28 S N 4.631 120.258 115.700 -0.123 0.000 2.677 28 S HA 0.599 5.078 4.470 0.014 0.000 0.283 28 S C -2.705 171.816 174.600 -0.132 0.000 1.159 28 S CA -1.364 56.771 58.200 -0.109 0.000 1.001 28 S CB 1.379 64.551 63.200 -0.047 0.000 1.032 28 S HN 0.243 nan 8.310 nan 0.000 0.487 29 P HA 0.142 nan 4.420 nan 0.000 0.264 29 P C -0.461 176.807 177.300 -0.052 0.000 1.193 29 P CA -0.084 62.947 63.100 -0.116 0.000 0.763 29 P CB 0.502 32.150 31.700 -0.088 0.000 0.810 38 V N 3.008 123.057 119.914 0.225 0.000 2.604 38 V HA 0.623 4.751 4.120 0.014 0.000 0.305 38 V C 0.052 176.207 176.094 0.102 0.000 1.043 38 V CA -0.661 61.767 62.300 0.214 0.000 0.888 38 V CB 1.700 33.585 31.823 0.103 0.000 0.995 38 V HN 0.816 nan 8.190 nan 0.000 0.429 39 C N 3.590 122.917 119.300 0.046 0.000 2.417 39 C HA 0.834 5.303 4.460 0.014 0.000 0.324 39 C C 0.788 175.752 174.990 -0.044 0.000 1.240 39 C CA -0.776 58.148 59.018 -0.157 0.000 1.632 39 C CB 1.142 28.555 27.740 -0.546 0.000 2.241 39 C HN 1.023 nan 8.230 nan 0.000 0.499 40 A N 2.453 125.253 122.820 -0.033 0.000 2.388 40 A HA 0.803 5.132 4.320 0.014 0.000 0.257 40 A C 0.090 177.693 177.584 0.032 0.000 1.095 40 A CA 0.249 52.297 52.037 0.018 0.000 0.791 40 A CB 0.323 19.340 19.000 0.027 0.000 1.029 40 A HN 1.537 nan 8.150 nan 0.000 0.489 41 A N 0.798 123.674 122.820 0.093 0.000 2.602 41 A HA 0.696 5.024 4.320 0.014 0.000 0.290 41 A C -1.444 176.294 177.584 0.258 0.000 1.114 41 A CA -0.462 51.670 52.037 0.160 0.000 0.683 41 A CB 0.779 19.874 19.000 0.159 0.000 1.281 41 A HN 1.439 nan 8.150 nan 0.000 0.416 42 F N 1.296 121.320 119.950 0.123 0.000 2.426 42 F HA 0.530 5.066 4.527 0.015 0.000 0.348 42 F C -0.363 175.519 175.800 0.136 0.000 1.124 42 F CA -0.818 57.246 58.000 0.106 0.000 1.008 42 F CB 1.389 40.424 39.000 0.059 0.000 1.139 42 F HN 0.525 nan 8.300 nan 0.000 0.452 43 D N 4.061 124.189 120.400 -0.453 0.000 2.422 43 D HA 0.084 4.732 4.640 0.014 0.000 0.227 43 D C 1.295 177.137 176.300 -0.762 0.000 1.190 43 D CA 0.137 53.882 54.000 -0.426 0.000 0.905 43 D CB 1.014 41.708 40.800 -0.176 0.000 1.034 43 D HN 0.685 nan 8.370 nan 0.000 0.507 44 T N 1.168 115.401 114.554 -0.535 0.000 2.929 44 T HA -0.124 4.234 4.350 0.014 0.000 0.271 44 T C 1.542 176.089 174.700 -0.255 0.000 1.085 44 T CA 0.670 62.572 62.100 -0.329 0.000 1.125 44 T CB 0.083 68.908 68.868 -0.071 0.000 0.874 44 T HN 0.165 nan 8.240 nan 0.000 0.494 45 K N 1.313 121.538 120.400 -0.292 0.000 2.103 45 K HA 0.009 4.338 4.320 0.014 0.000 0.204 45 K C 2.576 179.078 176.600 -0.162 0.000 1.052 45 K CA 1.769 57.932 56.287 -0.207 0.000 0.945 45 K CB -0.448 31.916 32.500 -0.227 0.000 0.722 45 K HN 0.729 nan 8.250 nan 0.000 0.443 46 T N -4.095 110.341 114.554 -0.197 0.000 2.990 46 T HA 0.217 4.576 4.350 0.014 0.000 0.250 46 T C 1.326 175.948 174.700 -0.130 0.000 1.041 46 T CA 0.652 62.675 62.100 -0.127 0.000 1.010 46 T CB 0.587 69.399 68.868 -0.094 0.000 1.003 46 T HN 0.259 nan 8.240 nan 0.000 0.499 47 G N 1.565 110.208 108.800 -0.262 0.000 2.148 47 G HA2 -0.210 3.759 3.960 0.014 0.000 0.254 47 G HA3 -0.210 3.759 3.960 0.014 0.000 0.254 47 G C -0.103 174.710 174.900 -0.146 0.000 0.981 47 G CA 0.323 45.298 45.100 -0.209 0.000 0.670 47 G HN 0.641 nan 8.290 nan 0.000 0.528 48 L N 0.069 121.165 121.223 -0.212 0.000 2.357 48 L HA 0.553 4.902 4.340 0.014 0.000 0.273 48 L C 1.133 177.995 176.870 -0.013 0.000 1.080 48 L CA -1.019 53.800 54.840 -0.036 0.000 0.803 48 L CB 0.968 43.021 42.059 -0.009 0.000 1.174 48 L HN 0.072 nan 8.230 nan 0.000 0.443 49 R N 2.033 122.623 120.500 0.150 0.000 2.298 49 R HA 0.427 4.775 4.340 0.014 0.000 0.310 49 R C -0.619 175.757 176.300 0.127 0.000 1.068 49 R CA -0.382 55.836 56.100 0.195 0.000 0.957 49 R CB 1.036 31.458 30.300 0.204 0.000 1.003 49 R HN 0.496 nan 8.270 nan 0.000 0.454 50 V N -0.833 119.148 119.914 0.112 0.000 3.074 50 V HA 0.901 5.030 4.120 0.014 0.000 0.314 50 V C -0.485 175.647 176.094 0.064 0.000 1.117 50 V CA -1.216 61.126 62.300 0.070 0.000 1.014 50 V CB 2.038 33.894 31.823 0.055 0.000 1.057 50 V HN 0.766 nan 8.190 nan 0.000 0.438 51 A N 2.301 125.147 122.820 0.045 0.000 2.271 51 A HA 0.815 5.143 4.320 0.014 0.000 0.317 51 A C -0.569 177.034 177.584 0.032 0.000 1.245 51 A CA -0.610 51.455 52.037 0.046 0.000 0.857 51 A CB 1.117 20.150 19.000 0.054 0.000 1.175 51 A HN 1.307 nan 8.150 nan 0.000 0.512 52 V N 3.140 123.098 119.914 0.072 0.000 2.370 52 V HA 0.413 4.542 4.120 0.014 0.000 0.283 52 V C 0.191 176.452 176.094 0.278 0.000 1.023 52 V CA -0.556 61.825 62.300 0.135 0.000 0.857 52 V CB 1.352 33.303 31.823 0.213 0.000 0.985 52 V HN 0.875 nan 8.190 nan 0.000 0.443 53 K N 4.608 125.078 120.400 0.116 0.000 2.339 53 K HA 0.436 4.764 4.320 0.014 0.000 0.264 53 K C -0.478 175.994 176.600 -0.213 0.000 0.986 53 K CA -0.690 55.621 56.287 0.039 0.000 0.866 53 K CB 1.160 33.643 32.500 -0.028 0.000 1.103 53 K HN 0.645 nan 8.250 nan 0.000 0.441 54 K N 6.467 126.596 120.400 -0.451 0.000 2.262 54 K HA 0.221 4.550 4.320 0.014 0.000 0.282 54 K C -0.455 175.784 176.600 -0.601 0.000 1.066 54 K CA -0.528 55.193 56.287 -0.943 0.000 0.901 54 K CB 0.556 32.098 32.500 -1.597 0.000 1.089 54 K HN 0.611 nan 8.250 nan 0.000 0.476 55 L N 3.534 124.421 121.223 -0.561 0.000 2.453 55 L HA 0.064 4.412 4.340 0.014 0.000 0.272 55 L C 0.436 177.051 176.870 -0.425 0.000 1.182 55 L CA -0.195 54.396 54.840 -0.414 0.000 0.858 55 L CB 0.941 42.764 42.059 -0.394 0.000 1.120 55 L HN 0.707 nan 8.230 nan 0.000 0.474 56 S N 2.666 118.175 115.700 -0.319 0.000 2.457 56 S HA 0.433 4.912 4.470 0.014 0.000 0.289 56 S C 0.125 174.547 174.600 -0.298 0.000 1.163 56 S CA -0.965 57.063 58.200 -0.286 0.000 1.078 56 S CB 1.234 64.312 63.200 -0.203 0.000 0.987 56 S HN 0.651 nan 8.310 nan 0.000 0.482 57 R N 1.271 121.588 120.500 -0.305 0.000 3.092 57 R HA -0.111 4.237 4.340 0.014 0.000 0.245 57 R C -1.878 174.193 176.300 -0.382 0.000 0.881 57 R CA 0.524 56.439 56.100 -0.308 0.000 0.614 57 R CB -1.392 28.741 30.300 -0.278 0.000 1.128 57 R HN 0.650 nan 8.270 nan 0.000 0.483 58 P HA -0.153 nan 4.420 nan 0.000 0.223 58 P C 0.224 177.039 177.300 -0.809 0.000 1.151 58 P CA 1.362 63.982 63.100 -0.801 0.000 0.787 58 P CB 0.209 31.148 31.700 -1.268 0.000 0.788 59 F N -0.206 119.680 119.950 -0.108 0.000 2.841 59 F HA 0.278 4.813 4.527 0.014 0.000 0.358 59 F C 1.968 177.739 175.800 -0.048 0.000 1.261 59 F CA -0.653 57.315 58.000 -0.052 0.000 1.233 59 F CB -0.062 38.893 39.000 -0.076 0.000 1.008 59 F HN -0.143 nan 8.300 nan 0.000 0.507 60 Q N 0.383 120.186 119.800 0.005 0.000 2.245 60 Q HA 0.058 4.406 4.340 0.014 0.000 0.201 60 Q C 0.669 176.694 176.000 0.041 0.000 0.955 60 Q CA 0.974 56.752 55.803 -0.040 0.000 0.870 60 Q CB 0.179 28.794 28.738 -0.205 0.000 0.945 60 Q HN 0.347 nan 8.270 nan 0.000 0.461 61 S N -1.734 114.049 115.700 0.138 0.000 2.671 61 S HA 0.403 4.882 4.470 0.014 0.000 0.277 61 S C 0.563 175.273 174.600 0.184 0.000 1.165 61 S CA -0.913 57.393 58.200 0.177 0.000 0.822 61 S CB 0.422 63.772 63.200 0.249 0.000 1.150 61 S HN 0.138 nan 8.310 nan 0.000 0.479 62 I N 0.922 121.585 120.570 0.155 0.000 2.127 62 I HA -0.165 4.014 4.170 0.014 0.000 0.241 62 I C 1.953 178.091 176.117 0.034 0.000 1.075 62 I CA 1.228 62.631 61.300 0.171 0.000 1.334 62 I CB -0.405 37.708 38.000 0.189 0.000 1.040 62 I HN 0.596 nan 8.210 nan 0.000 0.405 63 I N 0.564 121.126 120.570 -0.015 0.000 2.151 63 I HA -0.322 3.857 4.170 0.014 0.000 0.243 63 I C 2.549 178.538 176.117 -0.214 0.000 1.080 63 I CA 2.104 63.313 61.300 -0.151 0.000 1.339 63 I CB -1.865 36.010 38.000 -0.209 0.000 1.039 63 I HN 0.320 nan 8.210 nan 0.000 0.409 64 H N 0.650 119.683 119.070 -0.062 0.000 2.357 64 H HA 0.020 4.585 4.556 0.014 0.000 0.301 64 H C 2.292 177.571 175.328 -0.082 0.000 1.082 64 H CA 1.582 57.580 56.048 -0.084 0.000 1.342 64 H CB -0.152 29.560 29.762 -0.083 0.000 1.389 64 H HN 0.351 nan 8.280 nan 0.000 0.511 65 A N 1.044 123.938 122.820 0.123 0.000 1.902 65 A HA -0.229 4.100 4.320 0.014 0.000 0.217 65 A C 2.149 179.729 177.584 -0.007 0.000 1.181 65 A CA 1.846 54.027 52.037 0.239 0.000 0.623 65 A CB -0.464 18.779 19.000 0.405 0.000 0.818 65 A HN 0.373 nan 8.150 nan 0.000 0.443 66 K N -0.503 119.633 120.400 -0.439 0.000 2.097 66 K HA -0.158 4.171 4.320 0.014 0.000 0.206 66 K C 2.339 178.740 176.600 -0.332 0.000 1.049 66 K CA 1.401 57.149 56.287 -0.897 0.000 0.933 66 K CB -0.192 31.649 32.500 -1.098 0.000 0.717 66 K HN 0.439 nan 8.250 nan 0.000 0.442 67 R N 0.028 120.409 120.500 -0.198 0.000 2.096 67 R HA -0.106 4.243 4.340 0.014 0.000 0.235 67 R C 1.750 178.011 176.300 -0.065 0.000 1.127 67 R CA 1.948 57.982 56.100 -0.109 0.000 0.968 67 R CB -0.302 29.924 30.300 -0.124 0.000 0.861 67 R HN 0.206 nan 8.270 nan 0.000 0.440 68 T N 0.217 114.744 114.554 -0.045 0.000 2.708 68 T HA -0.199 4.159 4.350 0.014 0.000 0.266 68 T C 1.376 176.113 174.700 0.062 0.000 1.037 68 T CA 1.580 63.664 62.100 -0.026 0.000 1.146 68 T CB -0.521 68.298 68.868 -0.082 0.000 0.865 68 T HN 0.359 nan 8.240 nan 0.000 0.435 69 Y N 2.234 122.530 120.300 -0.007 0.000 2.128 69 Y HA -0.164 4.394 4.550 0.014 0.000 0.284 69 Y C 2.704 178.509 175.900 -0.158 0.000 1.154 69 Y CA 1.613 59.685 58.100 -0.047 0.000 1.149 69 Y CB -0.330 38.110 38.460 -0.034 0.000 0.976 69 Y HN -0.018 nan 8.280 nan 0.000 0.505 70 R N 0.411 120.821 120.500 -0.149 0.000 2.083 70 R HA -0.262 4.087 4.340 0.014 0.000 0.237 70 R C 2.393 178.647 176.300 -0.078 0.000 1.137 70 R CA 2.150 58.223 56.100 -0.045 0.000 0.951 70 R CB -0.511 29.887 30.300 0.163 0.000 0.851 70 R HN 0.591 nan 8.270 nan 0.000 0.434 71 E N 0.020 120.173 120.200 -0.078 0.000 2.077 71 E HA -0.225 4.134 4.350 0.014 0.000 0.193 71 E C 2.001 178.532 176.600 -0.114 0.000 0.989 71 E CA 1.256 57.605 56.400 -0.086 0.000 0.800 71 E CB -0.112 29.542 29.700 -0.076 0.000 0.746 71 E HN 0.276 nan 8.360 nan 0.000 0.452 72 L N 1.257 122.404 121.223 -0.128 0.000 2.017 72 L HA -0.144 4.205 4.340 0.014 0.000 0.208 72 L C 2.309 179.097 176.870 -0.137 0.000 1.073 72 L CA 1.649 56.418 54.840 -0.118 0.000 0.745 72 L CB -0.525 41.491 42.059 -0.073 0.000 0.894 72 L HN 0.054 nan 8.230 nan 0.000 0.432 73 R N -0.381 119.959 120.500 -0.267 0.000 2.083 73 R HA -0.142 4.207 4.340 0.014 0.000 0.237 73 R C 2.323 178.638 176.300 0.026 0.000 1.137 73 R CA 1.798 57.794 56.100 -0.174 0.000 0.951 73 R CB -1.151 28.913 30.300 -0.393 0.000 0.851 73 R HN 0.412 nan 8.270 nan 0.000 0.434 74 L N 0.520 121.705 121.223 -0.064 0.000 2.012 74 L HA -0.193 4.156 4.340 0.014 0.000 0.210 74 L C 2.550 179.277 176.870 -0.238 0.000 1.073 74 L CA 1.244 55.929 54.840 -0.258 0.000 0.748 74 L CB -0.454 41.406 42.059 -0.332 0.000 0.891 74 L HN 0.143 nan 8.230 nan 0.000 0.431 75 L N -0.660 120.471 121.223 -0.154 0.000 2.093 75 L HA -0.200 4.149 4.340 0.014 0.000 0.208 75 L C 2.581 179.461 176.870 0.018 0.000 1.085 75 L CA 1.220 56.008 54.840 -0.087 0.000 0.755 75 L CB -0.387 41.633 42.059 -0.066 0.000 0.904 75 L HN 0.197 nan 8.230 nan 0.000 0.435 76 K N -1.250 119.187 120.400 0.060 0.000 2.148 76 K HA -0.187 4.142 4.320 0.014 0.000 0.204 76 K C 2.119 178.813 176.600 0.156 0.000 1.050 76 K CA 0.837 57.222 56.287 0.164 0.000 0.942 76 K CB -0.171 32.438 32.500 0.180 0.000 0.724 76 K HN 0.356 nan 8.250 nan 0.000 0.446 77 H N 0.055 119.152 119.070 0.044 0.000 2.436 77 H HA 0.058 4.622 4.556 0.014 0.000 0.294 77 H C 0.238 175.617 175.328 0.085 0.000 1.048 77 H CA 0.563 56.646 56.048 0.058 0.000 1.353 77 H CB 0.354 30.116 29.762 0.001 0.000 1.414 77 H HN -0.007 nan 8.280 nan 0.000 0.536 78 M N 2.232 121.913 119.600 0.135 0.000 2.350 78 M HA 0.069 4.557 4.480 0.014 0.000 0.338 78 M C -0.314 176.068 176.300 0.137 0.000 1.559 78 M CA 0.734 56.156 55.300 0.204 0.000 1.217 78 M CB 0.064 32.718 32.600 0.089 0.000 1.808 78 M HN 0.024 nan 8.290 nan 0.000 0.458 79 K N 2.982 123.463 120.400 0.134 0.000 2.679 79 K HA 0.369 4.698 4.320 0.014 0.000 0.188 79 K C -1.095 175.378 176.600 -0.213 0.000 1.055 79 K CA -0.311 55.975 56.287 -0.001 0.000 1.006 79 K CB 0.998 33.516 32.500 0.030 0.000 1.317 79 K HN 0.619 nan 8.250 nan 0.000 0.584 80 H N -0.591 118.237 119.070 -0.402 0.000 3.038 80 H HA 0.132 4.696 4.556 0.013 0.000 0.362 80 H C 0.320 175.487 175.328 -0.267 0.000 1.167 80 H CA -0.462 55.265 56.048 -0.536 0.000 1.197 80 H CB 1.516 30.600 29.762 -1.129 0.000 1.840 80 H HN 0.295 nan 8.280 nan 0.000 0.540 81 E N 2.032 121.941 120.200 -0.485 0.000 2.097 81 E HA -0.213 4.146 4.350 0.014 0.000 0.196 81 E C 0.309 176.862 176.600 -0.079 0.000 1.000 81 E CA 1.684 57.930 56.400 -0.256 0.000 0.804 81 E CB 0.026 29.550 29.700 -0.293 0.000 0.740 81 E HN 0.590 nan 8.360 nan 0.000 0.454 82 N N -0.356 118.431 118.700 0.145 0.000 2.276 82 N HA 0.069 4.818 4.740 0.014 0.000 0.212 82 N C -1.176 174.376 175.510 0.070 0.000 1.127 82 N CA -0.241 52.868 53.050 0.098 0.000 0.834 82 N CB 1.119 39.643 38.487 0.062 0.000 1.014 82 N HN -0.150 nan 8.380 nan 0.000 0.491 83 V N 1.146 121.126 119.914 0.111 0.000 2.709 83 V HA 0.265 4.394 4.120 0.014 0.000 0.308 83 V C 0.061 176.242 176.094 0.145 0.000 1.062 83 V CA -1.185 61.197 62.300 0.135 0.000 0.901 83 V CB 2.560 34.496 31.823 0.188 0.000 1.003 83 V HN 0.153 nan 8.190 nan 0.000 0.425 84 I N 3.498 124.186 120.570 0.198 0.000 2.821 84 I HA 0.269 4.447 4.170 0.014 0.000 0.294 84 I C 0.824 177.049 176.117 0.180 0.000 1.210 84 I CA 0.860 62.275 61.300 0.191 0.000 1.430 84 I CB 0.222 38.349 38.000 0.213 0.000 1.356 84 I HN 0.798 nan 8.210 nan 0.000 0.563 85 G N 6.938 115.848 108.800 0.183 0.000 2.509 85 G HA2 0.527 4.496 3.960 0.014 0.000 0.328 85 G HA3 0.527 4.496 3.960 0.014 0.000 0.328 85 G C -1.368 173.614 174.900 0.138 0.000 1.194 85 G CA -0.818 44.379 45.100 0.161 0.000 0.967 85 G HN 0.541 nan 8.290 nan 0.000 0.488 86 L N 1.053 122.353 121.223 0.129 0.000 2.255 86 L HA 0.419 4.768 4.340 0.014 0.000 0.289 86 L C 1.025 177.998 176.870 0.172 0.000 1.046 86 L CA -0.341 54.549 54.840 0.085 0.000 0.816 86 L CB 0.999 43.085 42.059 0.044 0.000 1.197 86 L HN 0.536 nan 8.230 nan 0.000 0.427 87 L N 2.557 123.823 121.223 0.071 0.000 2.131 87 L HA 0.173 4.522 4.340 0.014 0.000 0.206 87 L C 0.049 177.064 176.870 0.242 0.000 1.087 87 L CA 0.664 55.577 54.840 0.122 0.000 0.767 87 L CB -0.021 42.018 42.059 -0.033 0.000 0.917 87 L HN 0.642 nan 8.230 nan 0.000 0.441 88 D N -2.024 118.362 120.400 -0.023 0.000 2.663 88 D HA 0.390 5.038 4.640 0.014 0.000 0.233 88 D C -1.663 174.367 176.300 -0.450 0.000 1.240 88 D CA -0.222 53.689 54.000 -0.148 0.000 0.774 88 D CB 2.538 43.500 40.800 0.271 0.000 1.443 88 D HN -0.289 nan 8.370 nan 0.000 0.441 89 V N 3.373 122.963 119.914 -0.540 0.000 2.733 89 V HA 0.882 5.011 4.120 0.014 0.000 0.306 89 V C -1.646 174.448 176.094 0.000 0.000 1.084 89 V CA -0.479 61.606 62.300 -0.358 0.000 0.905 89 V CB 1.146 32.692 31.823 -0.460 0.000 1.010 89 V HN 0.525 nan 8.190 nan 0.000 0.424 90 F N 2.705 122.704 119.950 0.082 0.000 2.662 90 F HA 0.915 5.450 4.527 0.014 0.000 0.312 90 F C -0.699 175.301 175.800 0.334 0.000 1.113 90 F CA -0.685 57.438 58.000 0.205 0.000 0.951 90 F CB 1.821 40.963 39.000 0.237 0.000 1.344 90 F HN 0.533 nan 8.300 nan 0.000 0.462 91 T N 1.219 116.142 114.554 0.614 0.000 2.912 91 T HA 0.494 4.853 4.350 0.014 0.000 0.299 91 T C -2.287 172.584 174.700 0.284 0.000 1.052 91 T CA -1.924 60.499 62.100 0.539 0.000 0.996 91 T CB 1.951 71.172 68.868 0.589 0.000 1.070 91 T HN 0.568 nan 8.240 nan 0.000 0.465 92 P HA 0.173 nan 4.420 nan 0.000 0.229 92 P C 0.419 177.552 177.300 -0.279 0.000 1.160 92 P CA 0.100 62.854 63.100 -0.577 0.000 0.777 92 P CB -0.166 31.348 31.700 -0.311 0.000 0.814 93 A N 0.912 123.751 122.820 0.032 0.000 2.498 93 A HA 0.090 4.419 4.320 0.014 0.000 0.239 93 A C 1.232 178.875 177.584 0.099 0.000 1.068 93 A CA -0.033 52.067 52.037 0.105 0.000 0.766 93 A CB -0.008 19.157 19.000 0.275 0.000 1.003 93 A HN 0.073 nan 8.150 nan 0.000 0.497 94 R N 0.438 120.979 120.500 0.067 0.000 2.334 94 R HA 0.153 4.502 4.340 0.014 0.000 0.212 94 R C 0.083 176.453 176.300 0.117 0.000 0.897 94 R CA 0.847 56.995 56.100 0.079 0.000 1.056 94 R CB 0.165 30.488 30.300 0.039 0.000 1.046 94 R HN 0.847 nan 8.270 nan 0.000 0.513 95 S N -1.453 114.299 115.700 0.085 0.000 2.615 95 S HA 0.147 4.626 4.470 0.014 0.000 0.269 95 S C 0.254 174.654 174.600 -0.332 0.000 1.161 95 S CA -0.914 57.286 58.200 -0.001 0.000 0.817 95 S CB 1.125 64.314 63.200 -0.019 0.000 1.131 95 S HN -0.027 nan 8.310 nan 0.000 0.467 96 L N 1.669 122.504 121.223 -0.646 0.000 2.042 96 L HA -0.066 4.283 4.340 0.014 0.000 0.210 96 L C 2.572 179.252 176.870 -0.317 0.000 1.076 96 L CA 2.432 56.765 54.840 -0.845 0.000 0.749 96 L CB -1.113 40.609 42.059 -0.562 0.000 0.893 96 L HN 0.868 nan 8.230 nan 0.000 0.432 97 E N -0.230 119.859 120.200 -0.185 0.000 2.153 97 E HA -0.256 4.102 4.350 0.014 0.000 0.194 97 E C 1.818 178.381 176.600 -0.061 0.000 0.988 97 E CA 1.751 58.092 56.400 -0.099 0.000 0.811 97 E CB -0.581 29.078 29.700 -0.069 0.000 0.746 97 E HN 0.702 nan 8.360 nan 0.000 0.466 98 E N 0.019 120.194 120.200 -0.042 0.000 2.442 98 E HA 0.025 4.384 4.350 0.014 0.000 0.195 98 E C -0.027 176.608 176.600 0.058 0.000 1.030 98 E CA -0.442 55.960 56.400 0.003 0.000 0.869 98 E CB -0.101 29.608 29.700 0.015 0.000 0.857 98 E HN 0.066 nan 8.360 nan 0.000 0.505 99 F N 1.802 121.666 119.950 -0.143 0.000 2.557 99 F HA 0.031 4.567 4.527 0.015 0.000 0.384 99 F C 0.799 176.609 175.800 0.016 0.000 1.057 99 F CA 0.274 58.227 58.000 -0.078 0.000 1.169 99 F CB 0.338 39.182 39.000 -0.260 0.000 1.070 99 F HN -0.196 nan 8.300 nan 0.000 0.554 100 N N 2.004 120.533 118.700 -0.284 0.000 1.952 100 N HA 0.060 4.808 4.740 0.014 0.000 0.231 100 N C -1.448 173.898 175.510 -0.275 0.000 1.378 100 N CA -0.000 52.903 53.050 -0.245 0.000 0.828 100 N CB 0.504 38.930 38.487 -0.101 0.000 1.097 100 N HN 0.455 nan 8.380 nan 0.000 0.476 101 D N -0.006 120.260 120.400 -0.223 0.000 2.457 101 D HA 0.460 5.109 4.640 0.014 0.000 0.240 101 D C -0.900 175.350 176.300 -0.083 0.000 1.041 101 D CA -0.346 53.518 54.000 -0.228 0.000 0.861 101 D CB 2.792 43.496 40.800 -0.161 0.000 1.394 101 D HN -0.243 nan 8.370 nan 0.000 0.473 102 V N 2.019 121.766 119.914 -0.278 0.000 2.577 102 V HA 0.358 4.487 4.120 0.014 0.000 0.303 102 V C -1.286 174.539 176.094 -0.447 0.000 1.042 102 V CA -0.754 61.467 62.300 -0.132 0.000 0.872 102 V CB 1.356 33.133 31.823 -0.077 0.000 0.998 102 V HN 0.403 nan 8.190 nan 0.000 0.423 103 Y N 4.549 124.568 120.300 -0.469 0.000 2.364 103 Y HA 0.736 5.294 4.550 0.014 0.000 0.340 103 Y C -0.135 175.371 175.900 -0.655 0.000 0.975 103 Y CA -0.823 56.853 58.100 -0.707 0.000 1.089 103 Y CB 1.806 39.500 38.460 -1.277 0.000 1.192 103 Y HN 0.428 nan 8.280 nan 0.000 0.454 104 L N 3.956 125.000 121.223 -0.299 0.000 2.329 104 L HA 0.808 5.157 4.340 0.014 0.000 0.279 104 L C -0.977 175.789 176.870 -0.174 0.000 1.014 104 L CA -1.119 53.579 54.840 -0.237 0.000 0.814 104 L CB 1.734 43.691 42.059 -0.170 0.000 1.257 104 L HN 0.297 nan 8.230 nan 0.000 0.424 105 V N 1.419 121.236 119.914 -0.161 0.000 2.531 105 V HA 0.677 4.806 4.120 0.014 0.000 0.301 105 V C -0.145 175.908 176.094 -0.069 0.000 1.034 105 V CA -0.317 61.919 62.300 -0.106 0.000 0.865 105 V CB 1.896 33.660 31.823 -0.097 0.000 0.995 105 V HN 0.869 nan 8.190 nan 0.000 0.424 106 T N 1.813 116.341 114.554 -0.043 0.000 2.778 106 T HA 0.523 4.881 4.350 0.014 0.000 0.293 106 T C -0.786 173.889 174.700 -0.040 0.000 1.144 106 T CA -0.574 61.508 62.100 -0.030 0.000 1.010 106 T CB 1.106 70.008 68.868 0.056 0.000 1.325 106 T HN 0.784 nan 8.240 nan 0.000 0.515 107 H N 0.866 119.969 119.070 0.055 0.000 2.897 107 H HA 0.303 4.867 4.556 0.014 0.000 0.347 107 H C 0.027 175.385 175.328 0.051 0.000 1.068 107 H CA -0.157 55.923 56.048 0.055 0.000 1.426 107 H CB 0.234 30.025 29.762 0.048 0.000 1.410 107 H HN 0.205 nan 8.280 nan 0.000 0.597 108 L N 4.171 125.494 121.223 0.166 0.000 2.407 108 L HA 0.114 4.463 4.340 0.014 0.000 0.282 108 L C -0.730 176.206 176.870 0.110 0.000 1.110 108 L CA -0.066 54.844 54.840 0.117 0.000 0.863 108 L CB -0.236 41.885 42.059 0.103 0.000 1.207 108 L HN 0.534 nan 8.230 nan 0.000 0.454 109 M N 3.544 123.195 119.600 0.085 0.000 2.249 109 M HA 0.281 4.770 4.480 0.014 0.000 0.351 109 M C 1.373 177.697 176.300 0.040 0.000 1.180 109 M CA 0.099 55.432 55.300 0.055 0.000 1.127 109 M CB 0.752 33.375 32.600 0.038 0.000 1.546 109 M HN 0.665 nan 8.290 nan 0.000 0.461 110 G N 1.983 110.801 108.800 0.030 0.000 2.464 110 G HA2 0.259 4.228 3.960 0.014 0.000 0.214 110 G HA3 0.259 4.228 3.960 0.014 0.000 0.214 110 G C 0.213 175.120 174.900 0.013 0.000 1.218 110 G CA 0.832 45.946 45.100 0.024 0.000 0.794 110 G HN 0.805 nan 8.290 nan 0.000 0.542 111 A N -0.390 122.431 122.820 0.002 0.000 2.527 111 A HA 0.625 4.954 4.320 0.014 0.000 0.293 111 A C -1.206 176.367 177.584 -0.019 0.000 1.117 111 A CA -0.103 51.930 52.037 -0.006 0.000 0.723 111 A CB 1.447 20.442 19.000 -0.008 0.000 1.313 111 A HN 0.382 nan 8.150 nan 0.000 0.411 112 D N -0.551 119.834 120.400 -0.026 0.000 2.478 112 D HA 0.366 5.014 4.640 0.014 0.000 0.263 112 D C 0.766 177.034 176.300 -0.052 0.000 1.153 112 D CA -0.632 53.342 54.000 -0.044 0.000 1.038 112 D CB 0.417 41.189 40.800 -0.046 0.000 1.120 112 D HN 0.216 nan 8.370 nan 0.000 0.564 113 L N 0.476 121.655 121.223 -0.073 0.000 2.131 113 L HA -0.053 4.296 4.340 0.014 0.000 0.210 113 L C 1.633 178.471 176.870 -0.054 0.000 1.092 113 L CA 1.667 56.462 54.840 -0.075 0.000 0.759 113 L CB -1.090 40.906 42.059 -0.104 0.000 0.903 113 L HN 0.469 nan 8.230 nan 0.000 0.435 114 N N -0.420 118.252 118.700 -0.047 0.000 2.069 114 N HA -0.237 4.512 4.740 0.014 0.000 0.191 114 N C 1.387 176.891 175.510 -0.011 0.000 1.031 114 N CA 1.792 54.832 53.050 -0.018 0.000 0.852 114 N CB -0.300 38.182 38.487 -0.008 0.000 1.018 114 N HN 0.516 nan 8.380 nan 0.000 0.423 115 N N 0.203 118.893 118.700 -0.016 0.000 2.348 115 N HA -0.110 4.638 4.740 0.014 0.000 0.185 115 N C 1.296 176.795 175.510 -0.018 0.000 1.019 115 N CA 0.695 53.738 53.050 -0.012 0.000 0.880 115 N CB 0.019 38.499 38.487 -0.012 0.000 0.965 115 N HN 0.305 nan 8.380 nan 0.000 0.437 116 I N -0.330 120.223 120.570 -0.029 0.000 2.556 116 I HA -0.107 4.071 4.170 0.014 0.000 0.251 116 I C 1.929 178.024 176.117 -0.037 0.000 1.105 116 I CA 0.376 61.650 61.300 -0.043 0.000 1.436 116 I CB 0.010 37.972 38.000 -0.063 0.000 1.139 116 I HN -0.061 nan 8.210 nan 0.000 0.438 117 V N 1.354 121.254 119.914 -0.024 0.000 2.261 117 V HA -0.262 3.866 4.120 0.014 0.000 0.246 117 V C 0.978 177.073 176.094 0.001 0.000 1.047 117 V CA 1.440 63.735 62.300 -0.009 0.000 1.015 117 V CB -1.082 30.744 31.823 0.004 0.000 0.642 117 V HN 0.682 nan 8.190 nan 0.000 0.446 118 K N -0.220 120.184 120.400 0.007 0.000 3.777 118 K HA -0.325 4.004 4.320 0.014 0.000 0.276 118 K C 0.264 176.873 176.600 0.016 0.000 0.877 118 K CA 0.446 56.741 56.287 0.014 0.000 0.724 118 K CB -2.780 29.725 32.500 0.007 0.000 1.589 118 K HN 0.542 nan 8.250 nan 0.000 0.444 119 C N -1.043 118.270 119.300 0.022 0.000 4.252 119 C HA -0.251 4.217 4.460 0.014 0.000 0.285 119 C C 0.806 175.803 174.990 0.012 0.000 1.466 119 C CA 1.415 60.444 59.018 0.018 0.000 1.946 119 C CB -2.692 25.061 27.740 0.020 0.000 1.366 119 C HN 0.982 nan 8.230 nan 0.000 0.783 120 Q N -0.278 119.529 119.800 0.012 0.000 2.387 120 Q HA 0.655 5.003 4.340 0.014 0.000 0.273 120 Q C -0.753 175.257 176.000 0.017 0.000 1.089 120 Q CA -0.880 54.931 55.803 0.013 0.000 0.824 120 Q CB 1.407 30.152 28.738 0.012 0.000 1.367 120 Q HN 0.442 nan 8.270 nan 0.000 0.443 121 K N 1.742 122.155 120.400 0.023 0.000 2.368 121 K HA 0.219 4.548 4.320 0.014 0.000 0.282 121 K C -0.735 175.895 176.600 0.049 0.000 1.035 121 K CA -0.306 56.002 56.287 0.035 0.000 0.973 121 K CB 0.512 33.034 32.500 0.037 0.000 0.957 121 K HN 0.413 nan 8.250 nan 0.000 0.474 122 L N 1.762 123.023 121.223 0.064 0.000 2.375 122 L HA 0.195 4.544 4.340 0.014 0.000 0.268 122 L C 0.851 177.809 176.870 0.147 0.000 1.058 122 L CA -0.211 54.692 54.840 0.105 0.000 0.803 122 L CB 1.151 43.268 42.059 0.097 0.000 1.212 122 L HN 0.709 nan 8.230 nan 0.000 0.451 123 T N -2.984 111.702 114.554 0.220 0.000 2.900 123 T HA 0.021 4.380 4.350 0.014 0.000 0.307 123 T C 0.818 175.607 174.700 0.147 0.000 1.065 123 T CA -0.278 61.913 62.100 0.152 0.000 1.105 123 T CB 0.471 69.398 68.868 0.099 0.000 0.979 123 T HN 0.673 nan 8.240 nan 0.000 0.544 124 D N 0.491 120.957 120.400 0.110 0.000 2.149 124 D HA -0.157 4.491 4.640 0.014 0.000 0.198 124 D C 1.625 178.000 176.300 0.124 0.000 0.990 124 D CA 1.511 55.596 54.000 0.142 0.000 0.839 124 D CB -0.291 40.589 40.800 0.134 0.000 0.948 124 D HN 0.824 nan 8.370 nan 0.000 0.460 125 D N -1.424 119.008 120.400 0.053 0.000 2.144 125 D HA -0.184 4.465 4.640 0.014 0.000 0.200 125 D C 1.843 178.204 176.300 0.103 0.000 0.978 125 D CA 1.068 55.089 54.000 0.034 0.000 0.833 125 D CB -0.018 40.739 40.800 -0.071 0.000 0.961 125 D HN 0.284 nan 8.370 nan 0.000 0.470 126 H N -0.451 118.703 119.070 0.140 0.000 2.321 126 H HA -0.057 4.507 4.556 0.014 0.000 0.300 126 H C 2.338 177.760 175.328 0.156 0.000 1.087 126 H CA 1.259 57.402 56.048 0.158 0.000 1.319 126 H CB -0.457 29.372 29.762 0.112 0.000 1.379 126 H HN 0.113 nan 8.280 nan 0.000 0.501 127 V N 1.250 121.327 119.914 0.271 0.000 2.295 127 V HA -0.276 3.853 4.120 0.014 0.000 0.246 127 V C 2.518 178.767 176.094 0.259 0.000 1.049 127 V CA 1.727 64.167 62.300 0.234 0.000 1.024 127 V CB -0.585 31.382 31.823 0.240 0.000 0.648 127 V HN 0.389 nan 8.190 nan 0.000 0.447 128 Q N -1.010 118.900 119.800 0.183 0.000 2.029 128 Q HA -0.280 4.068 4.340 0.014 0.000 0.209 128 Q C 2.205 178.336 176.000 0.220 0.000 0.999 128 Q CA 2.495 58.344 55.803 0.077 0.000 0.857 128 Q CB -0.384 28.339 28.738 -0.025 0.000 0.926 128 Q HN 0.627 nan 8.270 nan 0.000 0.415 129 F N 0.938 120.802 119.950 -0.144 0.000 2.134 129 F HA -0.165 4.370 4.527 0.013 0.000 0.299 129 F C 1.796 177.512 175.800 -0.140 0.000 1.097 129 F CA 1.239 58.954 58.000 -0.475 0.000 1.264 129 F CB -0.305 38.477 39.000 -0.363 0.000 1.001 129 F HN -0.009 nan 8.300 nan 0.000 0.479 130 L N -0.395 120.757 121.223 -0.118 0.000 2.027 130 L HA -0.240 4.109 4.340 0.014 0.000 0.206 130 L C 2.475 179.261 176.870 -0.140 0.000 1.074 130 L CA 0.809 55.528 54.840 -0.202 0.000 0.745 130 L CB -0.693 41.330 42.059 -0.060 0.000 0.898 130 L HN 0.092 nan 8.230 nan 0.000 0.433 131 I N -0.907 119.687 120.570 0.041 0.000 2.315 131 I HA -0.315 3.863 4.170 0.014 0.000 0.248 131 I C 2.515 178.574 176.117 -0.096 0.000 1.117 131 I CA 1.515 62.864 61.300 0.081 0.000 1.404 131 I CB -1.262 36.944 38.000 0.343 0.000 1.071 131 I HN 0.272 nan 8.210 nan 0.000 0.419 132 Y N 2.377 122.529 120.300 -0.247 0.000 2.114 132 Y HA -0.314 4.244 4.550 0.013 0.000 0.282 132 Y C 2.713 178.366 175.900 -0.412 0.000 1.165 132 Y CA 2.056 59.791 58.100 -0.608 0.000 1.148 132 Y CB -0.408 37.812 38.460 -0.399 0.000 0.972 132 Y HN 0.259 nan 8.280 nan 0.000 0.504 133 Q N -0.139 119.389 119.800 -0.452 0.000 2.079 133 Q HA -0.140 4.208 4.340 0.014 0.000 0.200 133 Q C 2.359 178.134 176.000 -0.375 0.000 0.974 133 Q CA 1.974 57.507 55.803 -0.450 0.000 0.840 133 Q CB -0.193 28.284 28.738 -0.434 0.000 0.898 133 Q HN 0.568 nan 8.270 nan 0.000 0.430 134 I N 0.695 121.073 120.570 -0.320 0.000 2.163 134 I HA -0.309 3.869 4.170 0.014 0.000 0.243 134 I C 2.183 178.123 176.117 -0.296 0.000 1.085 134 I CA 1.214 62.352 61.300 -0.270 0.000 1.347 134 I CB -0.299 37.573 38.000 -0.215 0.000 1.044 134 I HN 0.195 nan 8.210 nan 0.000 0.408 135 L N 0.119 121.140 121.223 -0.338 0.000 2.083 135 L HA -0.205 4.144 4.340 0.014 0.000 0.209 135 L C 2.771 179.427 176.870 -0.356 0.000 1.083 135 L CA 1.213 55.854 54.840 -0.332 0.000 0.752 135 L CB -0.535 41.300 42.059 -0.373 0.000 0.899 135 L HN 0.213 nan 8.230 nan 0.000 0.433 136 R N 0.146 120.362 120.500 -0.473 0.000 2.073 136 R HA -0.141 4.208 4.340 0.014 0.000 0.234 136 R C 2.290 178.425 176.300 -0.275 0.000 1.134 136 R CA 1.548 57.436 56.100 -0.353 0.000 0.952 136 R CB -0.494 29.543 30.300 -0.438 0.000 0.850 136 R HN 0.375 nan 8.270 nan 0.000 0.433 137 G N 0.743 109.355 108.800 -0.314 0.000 2.421 137 G HA2 -0.226 3.743 3.960 0.014 0.000 0.216 137 G HA3 -0.226 3.743 3.960 0.014 0.000 0.216 137 G C 1.447 176.164 174.900 -0.306 0.000 1.171 137 G CA 0.607 45.454 45.100 -0.421 0.000 0.775 137 G HN 0.223 nan 8.290 nan 0.000 0.543 138 L N 0.236 121.274 121.223 -0.309 0.000 2.046 138 L HA -0.074 4.275 4.340 0.014 0.000 0.208 138 L C 2.842 179.465 176.870 -0.411 0.000 1.077 138 L CA 1.573 56.151 54.840 -0.437 0.000 0.747 138 L CB -0.380 41.380 42.059 -0.499 0.000 0.896 138 L HN 0.261 nan 8.230 nan 0.000 0.432 139 K N -0.175 120.088 120.400 -0.228 0.000 2.044 139 K HA -0.292 4.037 4.320 0.014 0.000 0.210 139 K C 2.294 178.880 176.600 -0.023 0.000 1.049 139 K CA 2.008 58.248 56.287 -0.078 0.000 0.927 139 K CB -0.366 32.117 32.500 -0.029 0.000 0.713 139 K HN 0.169 nan 8.250 nan 0.000 0.443 140 Y N 1.387 121.571 120.300 -0.194 0.000 2.089 140 Y HA -0.224 4.333 4.550 0.012 0.000 0.282 140 Y C 1.973 177.837 175.900 -0.060 0.000 1.139 140 Y CA 1.993 60.003 58.100 -0.150 0.000 1.123 140 Y CB -0.294 37.915 38.460 -0.419 0.000 0.980 140 Y HN 0.021 nan 8.280 nan 0.000 0.493 141 I N -0.297 120.269 120.570 -0.007 0.000 2.163 141 I HA -0.407 3.772 4.170 0.014 0.000 0.243 141 I C 2.308 178.464 176.117 0.065 0.000 1.085 141 I CA 2.070 63.390 61.300 0.034 0.000 1.347 141 I CB -0.638 37.471 38.000 0.181 0.000 1.044 141 I HN 0.375 nan 8.210 nan 0.000 0.408 142 H N -0.333 118.734 119.070 -0.005 0.000 2.423 142 H HA -0.121 4.443 4.556 0.014 0.000 0.297 142 H C 2.484 177.799 175.328 -0.022 0.000 1.075 142 H CA 1.134 57.184 56.048 0.004 0.000 1.342 142 H CB 0.038 29.813 29.762 0.021 0.000 1.395 142 H HN 0.398 nan 8.280 nan 0.000 0.530 143 S N 0.605 116.342 115.700 0.061 0.000 2.474 143 S HA -0.024 4.454 4.470 0.014 0.000 0.235 143 S C 1.909 176.496 174.600 -0.023 0.000 0.997 143 S CA 0.609 58.814 58.200 0.009 0.000 0.949 143 S CB 0.087 63.274 63.200 -0.021 0.000 0.766 143 S HN 0.391 nan 8.310 nan 0.000 0.517 144 A N 0.911 123.691 122.820 -0.066 0.000 2.415 144 A HA 0.339 4.668 4.320 0.014 0.000 0.248 144 A C 0.282 177.878 177.584 0.020 0.000 1.299 144 A CA 0.055 52.065 52.037 -0.045 0.000 0.899 144 A CB -0.359 18.549 19.000 -0.154 0.000 0.997 144 A HN 0.336 nan 8.150 nan 0.000 0.506 145 D N -0.537 119.888 120.400 0.041 0.000 2.751 145 D HA -0.160 4.488 4.640 0.014 0.000 0.233 145 D C -0.316 176.031 176.300 0.079 0.000 1.149 145 D CA 1.144 55.178 54.000 0.056 0.000 0.682 145 D CB -1.374 39.456 40.800 0.050 0.000 1.068 145 D HN 0.588 nan 8.370 nan 0.000 0.429 146 I N 0.549 121.167 120.570 0.082 0.000 2.404 146 I HA 0.379 4.558 4.170 0.014 0.000 0.293 146 I C 0.756 177.002 176.117 0.216 0.000 0.992 146 I CA -0.827 60.529 61.300 0.095 0.000 1.149 146 I CB 1.558 39.533 38.000 -0.041 0.000 1.315 146 I HN -0.167 nan 8.210 nan 0.000 0.446 147 I N 4.936 125.628 120.570 0.203 0.000 2.377 147 I HA 0.197 4.376 4.170 0.014 0.000 0.293 147 I C 1.212 177.496 176.117 0.279 0.000 0.987 147 I CA -0.545 60.905 61.300 0.250 0.000 1.185 147 I CB 1.572 39.688 38.000 0.194 0.000 1.341 147 I HN 0.675 nan 8.210 nan 0.000 0.455 148 H N 6.687 125.879 119.070 0.204 0.000 2.326 148 H HA -0.053 4.512 4.556 0.014 0.000 0.301 148 H C 1.090 176.459 175.328 0.068 0.000 1.081 148 H CA 2.162 58.265 56.048 0.090 0.000 1.334 148 H CB 0.436 30.137 29.762 -0.103 0.000 1.385 148 H HN 0.669 nan 8.280 nan 0.000 0.504 149 R N -1.147 119.497 120.500 0.240 0.000 3.590 149 R HA -0.196 4.152 4.340 0.014 0.000 0.463 149 R C -0.105 176.267 176.300 0.121 0.000 0.657 149 R CA 1.476 57.635 56.100 0.098 0.000 1.512 149 R CB -1.517 28.821 30.300 0.063 0.000 2.154 149 R HN 0.380 nan 8.270 nan 0.000 0.409 150 D N 0.160 120.761 120.400 0.335 0.000 2.865 150 D HA 0.261 4.909 4.640 0.014 0.000 0.347 150 D C -0.733 175.646 176.300 0.131 0.000 1.498 150 D CA -0.237 53.903 54.000 0.232 0.000 0.787 150 D CB 0.449 41.385 40.800 0.227 0.000 1.190 150 D HN 0.112 nan 8.370 nan 0.000 0.445 151 L N 1.987 123.143 121.223 -0.111 0.000 2.462 151 L HA 0.229 4.578 4.340 0.014 0.000 0.272 151 L C 0.480 177.185 176.870 -0.275 0.000 1.166 151 L CA 0.638 55.225 54.840 -0.422 0.000 0.880 151 L CB 0.275 42.083 42.059 -0.418 0.000 1.142 151 L HN 0.149 nan 8.230 nan 0.000 0.473 152 K N 2.458 122.633 120.400 -0.375 0.000 2.555 152 K HA 0.451 4.780 4.320 0.014 0.000 0.279 152 K C -2.713 173.585 176.600 -0.503 0.000 0.986 152 K CA -1.728 54.186 56.287 -0.623 0.000 0.880 152 K CB 1.234 33.397 32.500 -0.563 0.000 1.474 152 K HN -0.082 nan 8.250 nan 0.000 0.433 153 P HA -0.258 nan 4.420 nan 0.000 0.217 153 P C 1.233 178.410 177.300 -0.204 0.000 1.151 153 P CA 1.996 64.911 63.100 -0.309 0.000 0.849 153 P CB 0.046 31.606 31.700 -0.235 0.000 0.787 154 S N -2.018 113.570 115.700 -0.188 0.000 2.474 154 S HA -0.045 4.433 4.470 0.014 0.000 0.235 154 S C 1.434 175.979 174.600 -0.092 0.000 0.997 154 S CA 0.774 58.908 58.200 -0.109 0.000 0.949 154 S CB -0.932 62.222 63.200 -0.077 0.000 0.766 154 S HN 0.101 nan 8.310 nan 0.000 0.517 155 N N 1.095 119.719 118.700 -0.127 0.000 2.268 155 N HA 0.330 5.079 4.740 0.014 0.000 0.204 155 N C -0.754 174.673 175.510 -0.137 0.000 1.124 155 N CA 0.132 53.122 53.050 -0.101 0.000 0.838 155 N CB 0.336 38.769 38.487 -0.091 0.000 0.994 155 N HN 0.456 nan 8.380 nan 0.000 0.489 156 L N 0.898 122.033 121.223 -0.146 0.000 2.318 156 L HA 0.585 4.933 4.340 0.014 0.000 0.277 156 L C -0.226 176.583 176.870 -0.102 0.000 1.008 156 L CA -0.775 53.977 54.840 -0.146 0.000 0.846 156 L CB 1.579 43.530 42.059 -0.180 0.000 1.220 156 L HN -0.118 nan 8.230 nan 0.000 0.423 157 A N 3.942 126.715 122.820 -0.078 0.000 2.306 157 A HA 0.860 5.188 4.320 0.014 0.000 0.314 157 A C -0.445 177.104 177.584 -0.059 0.000 1.164 157 A CA -0.422 51.584 52.037 -0.052 0.000 0.822 157 A CB 1.278 20.264 19.000 -0.023 0.000 1.130 157 A HN 0.410 nan 8.150 nan 0.000 0.496 158 V N 2.539 122.426 119.914 -0.046 0.000 2.925 158 V HA 0.419 4.548 4.120 0.014 0.000 0.311 158 V C -0.380 175.704 176.094 -0.017 0.000 1.104 158 V CA -0.892 61.382 62.300 -0.044 0.000 0.954 158 V CB 2.117 33.908 31.823 -0.053 0.000 1.022 158 V HN 1.134 nan 8.190 nan 0.000 0.427 159 N N 1.440 120.138 118.700 -0.003 0.000 2.604 159 N HA 0.340 5.089 4.740 0.014 0.000 0.297 159 N C 0.562 176.090 175.510 0.030 0.000 1.266 159 N CA -0.694 52.365 53.050 0.016 0.000 0.961 159 N CB 0.562 39.061 38.487 0.019 0.000 1.166 159 N HN 0.491 nan 8.380 nan 0.000 0.601 160 E N -0.665 119.556 120.200 0.034 0.000 2.130 160 E HA -0.166 4.192 4.350 0.014 0.000 0.196 160 E C 0.099 176.736 176.600 0.061 0.000 0.998 160 E CA 1.748 58.172 56.400 0.039 0.000 0.806 160 E CB -0.408 29.313 29.700 0.036 0.000 0.738 160 E HN 0.669 nan 8.360 nan 0.000 0.459 161 D N -1.321 119.125 120.400 0.077 0.000 2.319 161 D HA 0.095 4.743 4.640 0.014 0.000 0.230 161 D C -0.256 176.167 176.300 0.205 0.000 1.094 161 D CA 0.239 54.307 54.000 0.113 0.000 0.856 161 D CB -0.002 40.857 40.800 0.098 0.000 0.915 161 D HN 0.135 nan 8.370 nan 0.000 0.517 162 C N 0.660 120.061 119.300 0.169 0.000 4.392 162 C HA -0.188 4.281 4.460 0.014 0.000 0.280 162 C C 0.399 175.474 174.990 0.142 0.000 1.381 162 C CA -0.304 58.833 59.018 0.198 0.000 1.871 162 C CB -2.551 25.411 27.740 0.370 0.000 1.323 162 C HN 0.428 nan 8.230 nan 0.000 0.772 163 E N 0.065 120.334 120.200 0.116 0.000 2.344 163 E HA 0.457 4.815 4.350 0.014 0.000 0.270 163 E C -0.040 176.509 176.600 -0.086 0.000 1.021 163 E CA 0.051 56.458 56.400 0.011 0.000 0.887 163 E CB 0.871 30.602 29.700 0.051 0.000 0.997 163 E HN 0.604 nan 8.360 nan 0.000 0.429 164 L N 2.965 124.086 121.223 -0.170 0.000 2.346 164 L HA 0.485 4.833 4.340 0.014 0.000 0.274 164 L C -1.088 175.705 176.870 -0.129 0.000 1.007 164 L CA -0.615 54.127 54.840 -0.162 0.000 0.818 164 L CB 1.044 42.964 42.059 -0.232 0.000 1.284 164 L HN 0.392 nan 8.230 nan 0.000 0.424 165 K N 5.425 125.766 120.400 -0.099 0.000 2.427 165 K HA 0.514 4.842 4.320 0.014 0.000 0.252 165 K C -1.234 175.319 176.600 -0.077 0.000 0.931 165 K CA -0.654 55.593 56.287 -0.066 0.000 0.793 165 K CB 2.511 34.991 32.500 -0.033 0.000 1.211 165 K HN 0.527 nan 8.250 nan 0.000 0.426 166 I N 4.722 125.243 120.570 -0.081 0.000 2.416 166 I HA 0.184 4.362 4.170 0.014 0.000 0.288 166 I C -0.037 176.033 176.117 -0.077 0.000 1.051 166 I CA -0.348 60.864 61.300 -0.147 0.000 1.375 166 I CB 0.300 38.159 38.000 -0.234 0.000 1.407 166 I HN 0.287 nan 8.210 nan 0.000 0.516 167 L N 5.084 126.260 121.223 -0.079 0.000 2.304 167 L HA 0.599 4.948 4.340 0.014 0.000 0.268 167 L C 0.126 177.021 176.870 0.043 0.000 1.010 167 L CA -0.548 54.308 54.840 0.028 0.000 0.813 167 L CB 1.299 43.377 42.059 0.032 0.000 1.315 167 L HN 0.612 nan 8.230 nan 0.000 0.445 168 D N -0.566 119.910 120.400 0.126 0.000 4.712 168 D HA -0.243 4.406 4.640 0.014 0.000 0.152 168 D C -0.545 175.841 176.300 0.143 0.000 0.671 168 D CA 2.338 56.394 54.000 0.094 0.000 1.339 168 D CB -0.514 40.318 40.800 0.053 0.000 0.833 168 D HN 0.471 nan 8.370 nan 0.000 0.540 172 A N 3.404 126.176 122.820 -0.080 0.000 1.693 172 A HA -0.326 4.003 4.320 0.014 0.000 0.227 172 A C 0.472 177.981 177.584 -0.125 0.000 0.457 172 A CA 2.306 54.275 52.037 -0.113 0.000 1.106 172 A CB -1.244 17.676 19.000 -0.133 0.000 1.453 172 A HN 2.284 nan 8.150 nan 0.000 0.714 173 R N -1.142 119.278 120.500 -0.133 0.000 1.138 173 R HA -0.057 4.292 4.340 0.014 0.000 0.413 173 R C -0.638 175.569 176.300 -0.156 0.000 1.362 173 R CA 1.731 57.771 56.100 -0.100 0.000 1.394 173 R CB -2.038 28.256 30.300 -0.011 0.000 3.813 173 R HN 1.301 nan 8.270 nan 0.000 0.482 174 H N 0.939 119.997 119.070 -0.021 0.000 2.652 174 H HA 0.336 4.901 4.556 0.014 0.000 0.349 174 H C 0.515 175.834 175.328 -0.016 0.000 1.099 174 H CA 0.625 56.660 56.048 -0.023 0.000 1.417 174 H CB 0.927 30.670 29.762 -0.032 0.000 1.457 174 H HN 0.896 nan 8.280 nan 0.000 0.568 175 T N -0.556 114.052 114.554 0.090 0.000 2.766 175 T HA -0.010 4.348 4.350 0.014 0.000 0.295 175 T C 0.930 175.669 174.700 0.065 0.000 1.024 175 T CA -0.788 61.344 62.100 0.053 0.000 1.018 175 T CB 0.753 69.639 68.868 0.030 0.000 1.002 175 T HN 0.487 nan 8.240 nan 0.000 0.532 176 D N 0.230 120.656 120.400 0.044 0.000 2.149 176 D HA -0.098 4.551 4.640 0.014 0.000 0.198 176 D C 1.677 178.005 176.300 0.047 0.000 0.990 176 D CA 1.508 55.535 54.000 0.044 0.000 0.839 176 D CB -0.516 40.294 40.800 0.016 0.000 0.948 176 D HN 0.843 nan 8.370 nan 0.000 0.460 177 D N 0.714 121.134 120.400 0.033 0.000 2.123 177 D HA -0.162 4.486 4.640 0.014 0.000 0.196 177 D C 1.741 178.056 176.300 0.026 0.000 0.992 177 D CA 1.332 55.348 54.000 0.027 0.000 0.833 177 D CB -0.015 40.797 40.800 0.020 0.000 0.954 177 D HN 0.406 nan 8.370 nan 0.000 0.455 178 E N -0.764 119.456 120.200 0.033 0.000 2.502 178 E HA -0.061 4.297 4.350 0.014 0.000 0.194 178 E C 1.255 177.827 176.600 -0.047 0.000 1.062 178 E CA 0.161 56.570 56.400 0.014 0.000 0.867 178 E CB -0.033 29.711 29.700 0.073 0.000 0.888 178 E HN 0.346 nan 8.360 nan 0.000 0.510 179 M N 1.345 120.936 119.600 -0.016 0.000 2.428 179 M HA 0.141 4.630 4.480 0.014 0.000 0.239 179 M C 0.149 176.453 176.300 0.006 0.000 1.121 179 M CA 0.434 55.698 55.300 -0.059 0.000 1.019 179 M CB 0.565 33.169 32.600 0.005 0.000 1.485 179 M HN -0.112 nan 8.290 nan 0.000 0.484 180 T N 1.104 115.687 114.554 0.047 0.000 2.845 180 T HA 0.569 4.927 4.350 0.014 0.000 0.288 180 T C 0.778 175.509 174.700 0.052 0.000 0.980 180 T CA 0.537 62.696 62.100 0.098 0.000 1.071 180 T CB 1.518 70.430 68.868 0.073 0.000 0.941 180 T HN 0.640 nan 8.240 nan 0.000 0.487 181 G N 1.951 110.813 108.800 0.103 0.000 2.527 181 G HA2 -0.241 3.728 3.960 0.014 0.000 0.227 181 G HA3 -0.241 3.728 3.960 0.014 0.000 0.227 181 G C -0.680 174.323 174.900 0.172 0.000 1.291 181 G CA -0.506 44.673 45.100 0.131 0.000 0.904 181 G HN 0.760 nan 8.290 nan 0.000 0.577 182 Y N 1.766 122.120 120.300 0.091 0.000 2.570 182 Y HA 0.475 5.034 4.550 0.015 0.000 0.336 182 Y C 0.837 176.735 175.900 -0.003 0.000 1.284 182 Y CA -0.024 58.213 58.100 0.228 0.000 1.761 182 Y CB -0.212 38.401 38.460 0.254 0.000 1.724 182 Y HN 1.071 nan 8.280 nan 0.000 0.455 183 V N 1.101 120.635 119.914 -0.632 0.000 2.686 183 V HA 0.720 4.848 4.120 0.014 0.000 0.306 183 V C 0.594 175.529 176.094 -1.932 0.000 1.065 183 V CA -0.419 61.258 62.300 -1.037 0.000 0.894 183 V CB 1.108 32.632 31.823 -0.498 0.000 1.004 183 V HN 0.490 nan 8.190 nan 0.000 0.424 184 A N 2.650 124.425 122.820 -1.742 0.000 2.178 184 A HA -0.044 4.285 4.320 0.014 0.000 0.218 184 A C 2.023 179.339 177.584 -0.447 0.000 1.157 184 A CA 2.083 53.495 52.037 -1.042 0.000 0.689 184 A CB -0.837 17.964 19.000 -0.332 0.000 0.787 184 A HN 1.532 nan 8.150 nan 0.000 0.465 185 T N -3.328 110.904 114.554 -0.536 0.000 3.007 185 T HA -0.057 4.301 4.350 0.014 0.000 0.270 185 T C 1.718 176.202 174.700 -0.361 0.000 1.107 185 T CA 1.336 63.161 62.100 -0.457 0.000 1.118 185 T CB -0.116 68.412 68.868 -0.566 0.000 0.889 185 T HN 0.515 nan 8.240 nan 0.000 0.506 186 R N -1.559 118.709 120.500 -0.388 0.000 2.394 186 R HA 0.174 4.523 4.340 0.014 0.000 0.220 186 R C 1.298 177.563 176.300 -0.059 0.000 0.887 186 R CA -0.213 55.735 56.100 -0.253 0.000 1.034 186 R CB 0.205 30.301 30.300 -0.340 0.000 1.179 186 R HN 0.351 nan 8.270 nan 0.000 0.561 187 W N 0.195 121.393 121.300 -0.169 0.000 2.421 187 W HA -0.095 4.573 4.660 0.014 0.000 0.270 187 W C 0.649 176.942 176.519 -0.375 0.000 1.233 187 W CA 0.665 57.815 57.345 -0.325 0.000 1.226 187 W CB -0.506 28.616 29.460 -0.562 0.000 1.121 187 W HN 0.140 nan 8.180 nan 0.000 0.579 188 Y N -0.343 120.102 120.300 0.242 0.000 2.485 188 Y HA 0.257 4.816 4.550 0.015 0.000 0.260 188 Y C 1.103 177.150 175.900 0.245 0.000 1.173 188 Y CA -0.417 57.817 58.100 0.222 0.000 1.252 188 Y CB -0.335 38.186 38.460 0.102 0.000 1.123 188 Y HN -0.432 nan 8.280 nan 0.000 0.524 189 R N 1.423 122.068 120.500 0.241 0.000 2.357 189 R HA 0.528 4.877 4.340 0.014 0.000 0.296 189 R C 0.251 176.518 176.300 -0.055 0.000 1.052 189 R CA -0.340 55.802 56.100 0.070 0.000 0.988 189 R CB 0.950 31.203 30.300 -0.079 0.000 1.025 189 R HN 0.187 nan 8.270 nan 0.000 0.469 190 A N 5.281 127.953 122.820 -0.246 0.000 2.483 190 A HA 0.179 4.507 4.320 0.014 0.000 0.238 190 A C -1.147 175.949 177.584 -0.813 0.000 1.070 190 A CA -1.021 50.505 52.037 -0.853 0.000 0.770 190 A CB 0.040 18.735 19.000 -0.509 0.000 1.008 190 A HN 0.484 nan 8.150 nan 0.000 0.497 191 P HA -0.216 nan 4.420 nan 0.000 0.217 191 P C 1.082 177.656 177.300 -1.211 0.000 1.150 191 P CA 1.602 64.084 63.100 -1.031 0.000 0.832 191 P CB 0.038 31.096 31.700 -1.070 0.000 0.787 192 E N 0.344 120.008 120.200 -0.894 0.000 2.204 192 E HA -0.158 4.200 4.350 0.014 0.000 0.195 192 E C 2.125 178.516 176.600 -0.348 0.000 0.990 192 E CA 0.889 56.980 56.400 -0.515 0.000 0.821 192 E CB -1.121 28.570 29.700 -0.015 0.000 0.750 192 E HN 0.326 nan 8.360 nan 0.000 0.477 193 I N -0.260 120.084 120.570 -0.377 0.000 2.867 193 I HA -0.016 4.162 4.170 0.014 0.000 0.265 193 I C 2.616 178.577 176.117 -0.260 0.000 1.162 193 I CA 0.221 61.343 61.300 -0.296 0.000 1.471 193 I CB 0.050 37.746 38.000 -0.507 0.000 1.123 193 I HN 0.037 nan 8.210 nan 0.000 0.440 194 M N 0.292 119.686 119.600 -0.343 0.000 2.229 194 M HA -0.129 4.360 4.480 0.014 0.000 0.264 194 M C 0.951 177.168 176.300 -0.138 0.000 1.063 194 M CA 1.840 56.994 55.300 -0.243 0.000 1.114 194 M CB 0.176 32.588 32.600 -0.313 0.000 1.387 194 M HN 0.230 nan 8.290 nan 0.000 0.420 195 L N -0.305 120.729 121.223 -0.314 0.000 3.014 195 L HA 0.274 4.623 4.340 0.014 0.000 0.263 195 L C -0.251 176.568 176.870 -0.085 0.000 1.207 195 L CA -0.280 54.441 54.840 -0.199 0.000 1.017 195 L CB -0.264 41.624 42.059 -0.284 0.000 1.360 195 L HN 0.342 nan 8.230 nan 0.000 0.560 196 N N -0.323 118.333 118.700 -0.074 0.000 2.699 196 N HA -0.250 4.499 4.740 0.014 0.000 0.256 196 N C 0.448 176.085 175.510 0.210 0.000 0.993 196 N CA 0.182 53.276 53.050 0.073 0.000 0.759 196 N CB -0.473 38.067 38.487 0.087 0.000 0.906 196 N HN 0.439 nan 8.380 nan 0.000 0.541 197 W N -0.018 121.304 121.300 0.037 0.000 2.402 197 W HA 0.079 4.747 4.660 0.014 0.000 0.286 197 W C 1.406 177.949 176.519 0.040 0.000 1.221 197 W CA 0.886 58.248 57.345 0.028 0.000 1.257 197 W CB -0.347 29.115 29.460 0.002 0.000 1.120 197 W HN 0.416 nan 8.180 nan 0.000 0.551 198 M N -2.958 116.816 119.600 0.290 0.000 3.012 198 M HA 0.251 4.740 4.480 0.014 0.000 0.272 198 M C -1.053 175.362 176.300 0.192 0.000 1.187 198 M CA -1.039 54.384 55.300 0.205 0.000 0.813 198 M CB 1.749 34.460 32.600 0.184 0.000 1.626 198 M HN -0.205 nan 8.290 nan 0.000 0.507 199 H N 2.206 121.300 119.070 0.041 0.000 3.082 199 H HA 0.373 4.938 4.556 0.014 0.000 0.275 199 H C -1.434 173.872 175.328 -0.035 0.000 1.032 199 H CA 0.387 56.395 56.048 -0.066 0.000 1.477 199 H CB -0.102 29.604 29.762 -0.094 0.000 1.520 199 H HN 0.508 nan 8.280 nan 0.000 0.521 200 Y N 3.277 123.373 120.300 -0.340 0.000 2.326 200 Y HA 0.335 4.893 4.550 0.014 0.000 0.324 200 Y C -0.005 175.629 175.900 -0.443 0.000 1.291 200 Y CA -1.183 56.742 58.100 -0.291 0.000 1.348 200 Y CB 0.486 38.852 38.460 -0.156 0.000 1.294 200 Y HN 0.764 nan 8.280 nan 0.000 0.525 201 N N -0.519 118.168 118.700 -0.021 0.000 3.100 201 N HA 0.235 4.984 4.740 0.014 0.000 0.344 201 N C 0.246 175.765 175.510 0.015 0.000 1.413 201 N CA -0.753 52.256 53.050 -0.069 0.000 0.752 201 N CB 0.411 38.851 38.487 -0.078 0.000 1.519 201 N HN 0.721 nan 8.380 nan 0.000 0.620 202 Q N -1.099 118.636 119.800 -0.109 0.000 2.234 202 Q HA -0.111 4.237 4.340 0.014 0.000 0.206 202 Q C 1.018 176.900 176.000 -0.197 0.000 0.980 202 Q CA 1.972 57.585 55.803 -0.317 0.000 0.869 202 Q CB -0.543 27.816 28.738 -0.632 0.000 0.912 202 Q HN 0.875 nan 8.270 nan 0.000 0.436 203 T N -1.850 112.678 114.554 -0.043 0.000 3.113 203 T HA -0.039 4.320 4.350 0.014 0.000 0.263 203 T C 1.910 176.684 174.700 0.124 0.000 1.143 203 T CA 0.776 62.916 62.100 0.067 0.000 1.090 203 T CB -0.518 68.401 68.868 0.086 0.000 0.922 203 T HN 0.251 nan 8.240 nan 0.000 0.521 204 V N 0.338 120.301 119.914 0.081 0.000 2.392 204 V HA -0.176 3.953 4.120 0.014 0.000 0.249 204 V C 2.113 178.296 176.094 0.148 0.000 1.059 204 V CA 1.976 64.315 62.300 0.064 0.000 1.051 204 V CB -0.818 30.950 31.823 -0.092 0.000 0.658 204 V HN 0.268 nan 8.190 nan 0.000 0.455 205 D N 0.567 121.065 120.400 0.164 0.000 2.178 205 D HA -0.061 4.588 4.640 0.014 0.000 0.202 205 D C 2.221 178.626 176.300 0.176 0.000 0.974 205 D CA 1.409 55.520 54.000 0.184 0.000 0.841 205 D CB -0.102 40.872 40.800 0.290 0.000 0.953 205 D HN 0.426 nan 8.370 nan 0.000 0.478 206 I N 0.438 121.134 120.570 0.210 0.000 2.315 206 I HA -0.210 3.969 4.170 0.014 0.000 0.248 206 I C 2.376 178.599 176.117 0.177 0.000 1.117 206 I CA 0.638 62.039 61.300 0.168 0.000 1.404 206 I CB -1.029 37.071 38.000 0.167 0.000 1.071 206 I HN 0.274 nan 8.210 nan 0.000 0.419 207 W N 2.165 123.508 121.300 0.072 0.000 2.335 207 W HA -0.255 4.413 4.660 0.014 0.000 0.311 207 W C 2.523 179.105 176.519 0.105 0.000 1.213 207 W CA 1.969 59.367 57.345 0.088 0.000 1.274 207 W CB -0.254 29.243 29.460 0.061 0.000 1.148 207 W HN 0.110 nan 8.180 nan 0.000 0.498 208 S N 0.707 116.582 115.700 0.290 0.000 2.368 208 S HA -0.191 4.288 4.470 0.014 0.000 0.225 208 S C 1.833 176.479 174.600 0.075 0.000 1.030 208 S CA 1.703 60.029 58.200 0.209 0.000 0.999 208 S CB -0.809 62.480 63.200 0.149 0.000 0.844 208 S HN 0.133 nan 8.310 nan 0.000 0.459 209 V N 1.832 121.759 119.914 0.022 0.000 2.343 209 V HA -0.163 3.966 4.120 0.014 0.000 0.247 209 V C 2.647 178.713 176.094 -0.047 0.000 1.051 209 V CA 1.926 64.211 62.300 -0.024 0.000 1.036 209 V CB -1.577 30.232 31.823 -0.022 0.000 0.654 209 V HN 0.591 nan 8.190 nan 0.000 0.451 210 G N -1.069 107.675 108.800 -0.094 0.000 2.440 210 G HA2 -0.279 3.690 3.960 0.014 0.000 0.218 210 G HA3 -0.279 3.690 3.960 0.014 0.000 0.218 210 G C 1.727 176.508 174.900 -0.199 0.000 1.154 210 G CA 1.382 46.375 45.100 -0.179 0.000 0.767 210 G HN 0.546 nan 8.290 nan 0.000 0.552 211 C N 0.237 119.432 119.300 -0.176 0.000 2.429 211 C HA 0.072 4.540 4.460 0.014 0.000 0.277 211 C C 2.833 177.848 174.990 0.041 0.000 1.262 211 C CA 0.421 59.380 59.018 -0.099 0.000 1.733 211 C CB -0.979 26.794 27.740 0.054 0.000 2.010 211 C HN 0.469 nan 8.230 nan 0.000 0.483 212 I N 0.442 121.074 120.570 0.102 0.000 2.202 212 I HA -0.271 3.907 4.170 0.014 0.000 0.242 212 I C 2.676 178.794 176.117 0.001 0.000 1.091 212 I CA 1.724 63.068 61.300 0.073 0.000 1.368 212 I CB -0.460 37.522 38.000 -0.030 0.000 1.058 212 I HN 0.365 nan 8.210 nan 0.000 0.410 213 M N 0.813 120.388 119.600 -0.041 0.000 2.080 213 M HA -0.236 4.252 4.480 0.014 0.000 0.260 213 M C 2.433 178.661 176.300 -0.120 0.000 1.068 213 M CA 2.291 57.554 55.300 -0.062 0.000 1.109 213 M CB -0.159 32.394 32.600 -0.078 0.000 1.342 213 M HN 0.257 nan 8.290 nan 0.000 0.405 214 A N -0.007 122.702 122.820 -0.186 0.000 1.908 214 A HA -0.269 4.059 4.320 0.014 0.000 0.218 214 A C 1.960 179.509 177.584 -0.058 0.000 1.181 214 A CA 2.201 54.114 52.037 -0.207 0.000 0.627 214 A CB -1.011 17.887 19.000 -0.171 0.000 0.818 214 A HN 0.746 nan 8.150 nan 0.000 0.445 215 E N -0.200 119.976 120.200 -0.039 0.000 2.106 215 E HA -0.129 4.230 4.350 0.014 0.000 0.192 215 E C 1.883 178.488 176.600 0.009 0.000 0.984 215 E CA 0.921 57.319 56.400 -0.002 0.000 0.806 215 E CB -0.197 29.539 29.700 0.060 0.000 0.750 215 E HN 0.648 nan 8.360 nan 0.000 0.458 216 L N 0.440 121.666 121.223 0.006 0.000 2.141 216 L HA -0.165 4.183 4.340 0.014 0.000 0.209 216 L C 2.417 179.303 176.870 0.026 0.000 1.094 216 L CA 0.685 55.536 54.840 0.018 0.000 0.763 216 L CB -0.296 41.779 42.059 0.027 0.000 0.908 216 L HN 0.265 nan 8.230 nan 0.000 0.437 217 L N -0.635 120.592 121.223 0.005 0.000 2.131 217 L HA -0.107 4.242 4.340 0.014 0.000 0.206 217 L C 2.576 179.471 176.870 0.041 0.000 1.087 217 L CA 1.684 56.532 54.840 0.015 0.000 0.767 217 L CB -0.422 41.606 42.059 -0.052 0.000 0.917 217 L HN 0.404 nan 8.230 nan 0.000 0.441 218 T N -5.128 109.452 114.554 0.043 0.000 2.990 218 T HA 0.223 4.582 4.350 0.014 0.000 0.250 218 T C 1.491 176.197 174.700 0.011 0.000 1.041 218 T CA 0.485 62.608 62.100 0.038 0.000 1.010 218 T CB 0.714 69.604 68.868 0.037 0.000 1.003 218 T HN 0.357 nan 8.240 nan 0.000 0.499 219 G N 2.059 110.865 108.800 0.010 0.000 2.155 219 G HA2 -0.216 3.753 3.960 0.014 0.000 0.257 219 G HA3 -0.216 3.753 3.960 0.014 0.000 0.257 219 G C -0.000 174.894 174.900 -0.009 0.000 0.983 219 G CA -0.015 45.088 45.100 0.006 0.000 0.676 219 G HN 0.668 nan 8.290 nan 0.000 0.528 220 R N 0.054 120.536 120.500 -0.030 0.000 2.686 220 R HA 0.528 4.877 4.340 0.014 0.000 0.286 220 R C 0.038 176.269 176.300 -0.115 0.000 0.969 220 R CA -0.475 55.582 56.100 -0.071 0.000 0.898 220 R CB 0.741 30.985 30.300 -0.094 0.000 1.183 220 R HN 0.144 nan 8.270 nan 0.000 0.456 221 T N 2.860 117.308 114.554 -0.175 0.000 2.908 221 T HA -0.037 4.321 4.350 0.014 0.000 0.301 221 T C 1.616 176.088 174.700 -0.381 0.000 1.019 221 T CA -0.096 61.827 62.100 -0.296 0.000 1.152 221 T CB 0.480 69.014 68.868 -0.555 0.000 0.966 221 T HN 0.368 nan 8.240 nan 0.000 0.540 222 L N 2.805 123.760 121.223 -0.447 0.000 2.023 222 L HA 0.246 4.595 4.340 0.014 0.000 0.205 222 L C 0.492 176.852 176.870 -0.851 0.000 1.073 222 L CA 1.649 56.077 54.840 -0.686 0.000 0.745 222 L CB -0.176 41.376 42.059 -0.845 0.000 0.900 222 L HN 0.709 nan 8.230 nan 0.000 0.435 223 F N 1.150 120.920 119.950 -0.300 0.000 2.531 223 F HA 0.371 4.907 4.527 0.014 0.000 0.333 223 F C -2.010 173.475 175.800 -0.526 0.000 1.292 223 F CA -1.668 56.170 58.000 -0.270 0.000 1.184 223 F CB 0.487 39.434 39.000 -0.087 0.000 1.426 223 F HN 0.024 nan 8.300 nan 0.000 0.559 224 P HA 0.106 nan 4.420 nan 0.000 0.225 224 P C 0.568 177.654 177.300 -0.357 0.000 1.813 224 P CA 0.246 62.573 63.100 -1.289 0.000 1.013 224 P CB 0.240 31.327 31.700 -1.021 0.000 1.961 225 G N 1.370 110.141 108.800 -0.048 0.000 2.441 225 G HA2 0.171 4.139 3.960 0.014 0.000 0.243 225 G HA3 0.171 4.139 3.960 0.014 0.000 0.243 225 G C 1.187 176.360 174.900 0.455 0.000 1.281 225 G CA -0.151 45.079 45.100 0.217 0.000 0.854 225 G HN 0.336 nan 8.290 nan 0.000 0.560 226 T N -1.694 113.075 114.554 0.358 0.000 3.088 226 T HA 0.183 4.542 4.350 0.014 0.000 0.259 226 T C 0.383 175.244 174.700 0.269 0.000 1.122 226 T CA 0.848 63.174 62.100 0.376 0.000 1.095 226 T CB -0.297 68.678 68.868 0.178 0.000 0.930 226 T HN 0.780 nan 8.240 nan 0.000 0.508 227 D N -2.138 118.394 120.400 0.220 0.000 2.764 227 D HA 0.155 4.803 4.640 0.014 0.000 0.293 227 D C 0.375 176.781 176.300 0.177 0.000 1.287 227 D CA -0.897 53.220 54.000 0.195 0.000 0.768 227 D CB 0.032 40.933 40.800 0.168 0.000 1.288 227 D HN -0.016 nan 8.370 nan 0.000 0.426 228 H N -0.492 118.600 119.070 0.036 0.000 2.353 228 H HA -0.109 4.455 4.556 0.014 0.000 0.298 228 H C 1.403 176.743 175.328 0.021 0.000 1.103 228 H CA 1.455 57.507 56.048 0.006 0.000 1.293 228 H CB 0.109 29.852 29.762 -0.030 0.000 1.372 228 H HN 0.312 nan 8.280 nan 0.000 0.501 229 I N 0.810 121.480 120.570 0.167 0.000 2.233 229 I HA -0.184 3.994 4.170 0.014 0.000 0.243 229 I C 2.298 178.492 176.117 0.129 0.000 1.093 229 I CA 1.154 62.534 61.300 0.133 0.000 1.380 229 I CB -1.025 37.025 38.000 0.084 0.000 1.067 229 I HN 0.202 nan 8.210 nan 0.000 0.413 230 D N 0.522 120.991 120.400 0.116 0.000 2.123 230 D HA -0.266 4.383 4.640 0.014 0.000 0.196 230 D C 2.259 178.614 176.300 0.091 0.000 0.992 230 D CA 1.355 55.417 54.000 0.103 0.000 0.833 230 D CB 0.040 40.906 40.800 0.110 0.000 0.954 230 D HN 0.294 nan 8.370 nan 0.000 0.455 231 Q N -0.762 119.092 119.800 0.091 0.000 2.084 231 Q HA -0.153 4.196 4.340 0.014 0.000 0.202 231 Q C 2.168 178.155 176.000 -0.022 0.000 0.978 231 Q CA 0.990 56.825 55.803 0.053 0.000 0.844 231 Q CB -0.174 28.596 28.738 0.053 0.000 0.898 231 Q HN 0.369 nan 8.270 nan 0.000 0.426 232 L N 1.025 122.250 121.223 0.004 0.000 2.046 232 L HA -0.189 4.159 4.340 0.014 0.000 0.208 232 L C 1.866 178.745 176.870 0.015 0.000 1.077 232 L CA 1.887 56.724 54.840 -0.004 0.000 0.747 232 L CB -0.261 41.860 42.059 0.104 0.000 0.896 232 L HN 0.051 nan 8.230 nan 0.000 0.432 233 K N -0.657 119.777 120.400 0.057 0.000 2.057 233 K HA -0.154 4.175 4.320 0.014 0.000 0.207 233 K C 2.083 178.706 176.600 0.038 0.000 1.049 233 K CA 1.724 58.043 56.287 0.054 0.000 0.931 233 K CB -0.381 32.161 32.500 0.069 0.000 0.714 233 K HN 0.346 nan 8.250 nan 0.000 0.440 234 L N 0.813 122.060 121.223 0.041 0.000 2.012 234 L HA -0.222 4.127 4.340 0.014 0.000 0.210 234 L C 2.412 179.310 176.870 0.047 0.000 1.073 234 L CA 1.321 56.215 54.840 0.091 0.000 0.748 234 L CB -0.533 41.628 42.059 0.170 0.000 0.891 234 L HN 0.195 nan 8.230 nan 0.000 0.431 235 I N -0.245 120.177 120.570 -0.247 0.000 2.179 235 I HA -0.317 3.861 4.170 0.014 0.000 0.242 235 I C 2.412 178.498 176.117 -0.051 0.000 1.088 235 I CA 1.395 62.401 61.300 -0.491 0.000 1.357 235 I CB -0.233 37.448 38.000 -0.533 0.000 1.051 235 I HN 0.220 nan 8.210 nan 0.000 0.409 236 L N 0.083 121.309 121.223 0.004 0.000 2.217 236 L HA -0.145 4.204 4.340 0.014 0.000 0.211 236 L C 2.699 179.616 176.870 0.077 0.000 1.107 236 L CA 0.875 55.754 54.840 0.066 0.000 0.783 236 L CB -0.601 41.493 42.059 0.057 0.000 0.919 236 L HN 0.241 nan 8.230 nan 0.000 0.442 237 R N 0.512 121.053 120.500 0.067 0.000 2.081 237 R HA -0.214 4.135 4.340 0.014 0.000 0.235 237 R C 2.292 178.644 176.300 0.086 0.000 1.131 237 R CA 1.538 57.677 56.100 0.065 0.000 0.960 237 R CB -0.138 30.192 30.300 0.050 0.000 0.856 237 R HN 0.207 nan 8.270 nan 0.000 0.436 238 L N 0.229 121.531 121.223 0.131 0.000 2.049 238 L HA -0.063 4.285 4.340 0.014 0.000 0.203 238 L C 2.058 179.077 176.870 0.248 0.000 1.074 238 L CA 1.620 56.542 54.840 0.137 0.000 0.749 238 L CB -0.133 42.035 42.059 0.182 0.000 0.907 238 L HN 0.172 nan 8.230 nan 0.000 0.439 239 V N -2.344 117.745 119.914 0.291 0.000 3.608 239 V HA 0.555 4.683 4.120 0.014 0.000 0.269 239 V C 0.939 177.166 176.094 0.221 0.000 1.245 239 V CA 0.179 62.682 62.300 0.340 0.000 1.138 239 V CB -1.183 30.883 31.823 0.405 0.000 0.841 239 V HN 0.680 nan 8.190 nan 0.000 0.451 240 G N 1.005 109.902 108.800 0.161 0.000 2.690 240 G HA2 -0.024 3.945 3.960 0.014 0.000 0.686 240 G HA3 -0.024 3.945 3.960 0.014 0.000 0.686 240 G C -0.259 174.692 174.900 0.086 0.000 1.277 240 G CA -0.321 44.843 45.100 0.107 0.000 0.799 240 G HN 1.317 nan 8.290 nan 0.000 0.613 241 T N 0.614 115.197 114.554 0.048 0.000 2.898 241 T HA 0.610 4.968 4.350 0.014 0.000 0.301 241 T C -1.541 173.164 174.700 0.008 0.000 1.049 241 T CA -0.430 61.681 62.100 0.019 0.000 1.095 241 T CB 1.365 70.224 68.868 -0.014 0.000 0.976 241 T HN 0.705 nan 8.240 nan 0.000 0.539 242 P HA 0.268 nan 4.420 nan 0.000 0.269 242 P C 0.539 177.808 177.300 -0.051 0.000 1.209 242 P CA -0.210 62.862 63.100 -0.047 0.000 0.776 242 P CB 0.295 31.910 31.700 -0.142 0.000 0.876 243 G N 0.672 109.452 108.800 -0.033 0.000 2.580 243 G HA2 0.361 4.330 3.960 0.014 0.000 0.278 243 G HA3 0.361 4.330 3.960 0.014 0.000 0.278 243 G C 1.171 176.041 174.900 -0.050 0.000 1.212 243 G CA -0.057 45.023 45.100 -0.032 0.000 0.939 243 G HN 0.487 nan 8.290 nan 0.000 0.513 244 A N -0.694 122.101 122.820 -0.042 0.000 1.917 244 A HA -0.122 4.206 4.320 0.014 0.000 0.219 244 A C 2.058 179.615 177.584 -0.046 0.000 1.182 244 A CA 2.274 54.283 52.037 -0.046 0.000 0.633 244 A CB -0.722 18.258 19.000 -0.033 0.000 0.819 244 A HN 0.797 nan 8.150 nan 0.000 0.448 245 E N -0.896 119.285 120.200 -0.031 0.000 2.049 245 E HA -0.247 4.112 4.350 0.014 0.000 0.198 245 E C 1.916 178.496 176.600 -0.033 0.000 1.007 245 E CA 1.627 58.013 56.400 -0.023 0.000 0.809 245 E CB -0.221 29.474 29.700 -0.009 0.000 0.749 245 E HN 0.479 nan 8.360 nan 0.000 0.450 246 L N 0.725 121.922 121.223 -0.043 0.000 2.056 246 L HA -0.116 4.233 4.340 0.014 0.000 0.207 246 L C 2.136 178.931 176.870 -0.125 0.000 1.078 246 L CA 1.384 56.186 54.840 -0.064 0.000 0.749 246 L CB -0.435 41.589 42.059 -0.059 0.000 0.901 246 L HN 0.213 nan 8.230 nan 0.000 0.433 247 L N -0.468 120.668 121.223 -0.146 0.000 2.043 247 L HA -0.299 4.050 4.340 0.014 0.000 0.212 247 L C 2.578 179.367 176.870 -0.135 0.000 1.075 247 L CA 1.695 56.426 54.840 -0.182 0.000 0.752 247 L CB -0.637 41.333 42.059 -0.150 0.000 0.891 247 L HN 0.265 nan 8.230 nan 0.000 0.432 248 K N 0.062 120.410 120.400 -0.086 0.000 2.103 248 K HA -0.195 4.134 4.320 0.014 0.000 0.207 248 K C 2.002 178.573 176.600 -0.048 0.000 1.048 248 K CA 1.336 57.589 56.287 -0.057 0.000 0.930 248 K CB -0.098 32.380 32.500 -0.037 0.000 0.716 248 K HN 0.335 nan 8.250 nan 0.000 0.444 249 K N 0.587 120.958 120.400 -0.048 0.000 2.366 249 K HA 0.041 4.370 4.320 0.014 0.000 0.198 249 K C 0.529 177.120 176.600 -0.016 0.000 1.044 249 K CA 0.376 56.653 56.287 -0.018 0.000 0.973 249 K CB 0.096 32.597 32.500 0.001 0.000 0.767 249 K HN 0.117 nan 8.250 nan 0.000 0.475 250 I N 2.853 123.374 120.570 -0.082 0.000 2.357 250 I HA -0.083 4.096 4.170 0.014 0.000 0.300 250 I C 1.349 177.444 176.117 -0.036 0.000 1.159 250 I CA -0.182 61.061 61.300 -0.095 0.000 1.339 250 I CB 0.538 38.336 38.000 -0.336 0.000 1.458 250 I HN 0.142 nan 8.210 nan 0.000 0.577 251 S N 2.180 117.895 115.700 0.025 0.000 2.442 251 S HA -0.126 4.352 4.470 0.014 0.000 0.236 251 S C 1.199 175.816 174.600 0.029 0.000 1.007 251 S CA 0.177 58.394 58.200 0.028 0.000 0.965 251 S CB -0.119 63.109 63.200 0.047 0.000 0.773 251 S HN 0.597 nan 8.310 nan 0.000 0.504 252 S N 1.500 117.230 115.700 0.050 0.000 2.430 252 S HA 0.156 4.635 4.470 0.014 0.000 0.282 252 S C 0.950 175.563 174.600 0.022 0.000 1.186 252 S CA -0.534 57.700 58.200 0.056 0.000 1.060 252 S CB 0.578 63.846 63.200 0.113 0.000 0.966 252 S HN 0.563 nan 8.310 nan 0.000 0.501 253 E N 3.751 123.960 120.200 0.016 0.000 2.110 253 E HA -0.123 4.235 4.350 0.014 0.000 0.193 253 E C 1.935 178.544 176.600 0.015 0.000 0.988 253 E CA 1.273 57.675 56.400 0.004 0.000 0.804 253 E CB -0.203 29.500 29.700 0.005 0.000 0.745 253 E HN 0.744 nan 8.360 nan 0.000 0.458 254 S N -0.082 115.639 115.700 0.035 0.000 2.348 254 S HA -0.182 4.296 4.470 0.014 0.000 0.221 254 S C 2.088 176.740 174.600 0.088 0.000 1.033 254 S CA 1.496 59.728 58.200 0.053 0.000 1.010 254 S CB -0.351 62.879 63.200 0.049 0.000 0.891 254 S HN 0.420 nan 8.310 nan 0.000 0.442 255 A N 1.940 124.824 122.820 0.107 0.000 1.908 255 A HA -0.121 4.207 4.320 0.014 0.000 0.218 255 A C 2.228 179.835 177.584 0.038 0.000 1.181 255 A CA 1.888 54.025 52.037 0.168 0.000 0.627 255 A CB -0.893 18.273 19.000 0.277 0.000 0.818 255 A HN 0.682 nan 8.150 nan 0.000 0.445 256 R N -0.011 120.447 120.500 -0.070 0.000 2.083 256 R HA -0.198 4.150 4.340 0.014 0.000 0.237 256 R C 2.234 178.485 176.300 -0.083 0.000 1.137 256 R CA 1.885 57.896 56.100 -0.149 0.000 0.951 256 R CB -0.483 29.741 30.300 -0.126 0.000 0.851 256 R HN 0.688 nan 8.270 nan 0.000 0.434 257 N N -0.415 118.276 118.700 -0.015 0.000 2.149 257 N HA -0.244 4.505 4.740 0.014 0.000 0.188 257 N C 1.771 177.306 175.510 0.042 0.000 1.019 257 N CA 1.524 54.579 53.050 0.008 0.000 0.857 257 N CB -0.175 38.331 38.487 0.030 0.000 0.997 257 N HN 0.342 nan 8.380 nan 0.000 0.426 258 Y N 1.590 121.881 120.300 -0.014 0.000 2.200 258 Y HA -0.071 4.487 4.550 0.014 0.000 0.290 258 Y C 2.339 178.238 175.900 -0.000 0.000 1.137 258 Y CA 0.979 59.083 58.100 0.007 0.000 1.163 258 Y CB -0.458 38.025 38.460 0.039 0.000 0.988 258 Y HN -0.014 nan 8.280 nan 0.000 0.518 259 I N 1.020 121.450 120.570 -0.233 0.000 2.194 259 I HA -0.364 3.815 4.170 0.014 0.000 0.246 259 I C 2.131 178.075 176.117 -0.288 0.000 1.093 259 I CA 1.783 62.893 61.300 -0.318 0.000 1.355 259 I CB -1.359 36.478 38.000 -0.270 0.000 1.046 259 I HN 0.467 nan 8.210 nan 0.000 0.413 260 Q N 0.007 119.686 119.800 -0.201 0.000 2.437 260 Q HA -0.117 4.231 4.340 0.014 0.000 0.210 260 Q C 2.132 178.049 176.000 -0.138 0.000 0.972 260 Q CA 1.449 57.165 55.803 -0.145 0.000 0.903 260 Q CB -0.135 28.543 28.738 -0.100 0.000 0.967 260 Q HN 0.617 nan 8.270 nan 0.000 0.486 261 S N -0.085 115.503 115.700 -0.186 0.000 2.489 261 S HA 0.012 4.491 4.470 0.014 0.000 0.228 261 S C 0.884 175.392 174.600 -0.154 0.000 0.995 261 S CA -0.044 58.072 58.200 -0.140 0.000 0.934 261 S CB -0.168 62.976 63.200 -0.093 0.000 0.771 261 S HN 0.175 nan 8.310 nan 0.000 0.522 262 L N 2.634 123.721 121.223 -0.225 0.000 2.349 262 L HA 0.297 4.645 4.340 0.014 0.000 0.275 262 L C 0.269 177.082 176.870 -0.094 0.000 1.115 262 L CA -0.568 54.173 54.840 -0.164 0.000 0.820 262 L CB 0.499 42.436 42.059 -0.204 0.000 1.135 262 L HN 0.027 nan 8.230 nan 0.000 0.445 263 T N 2.674 117.194 114.554 -0.056 0.000 2.902 263 T HA 0.022 4.380 4.350 0.014 0.000 0.301 263 T C 0.220 174.901 174.700 -0.031 0.000 1.012 263 T CA -0.226 61.852 62.100 -0.035 0.000 1.151 263 T CB 0.224 69.081 68.868 -0.019 0.000 0.946 263 T HN 0.488 nan 8.240 nan 0.000 0.542 264 Q N 2.484 122.267 119.800 -0.027 0.000 2.364 264 Q HA 0.362 4.711 4.340 0.014 0.000 0.267 264 Q C -0.279 175.718 176.000 -0.004 0.000 0.999 264 Q CA 0.389 56.181 55.803 -0.019 0.000 0.886 264 Q CB 0.535 29.262 28.738 -0.018 0.000 1.243 264 Q HN 0.564 nan 8.270 nan 0.000 0.415 265 M N 3.298 122.902 119.600 0.006 0.000 2.386 265 M HA 0.441 4.929 4.480 0.014 0.000 0.293 265 M C -2.419 173.901 176.300 0.032 0.000 1.120 265 M CA -2.081 53.231 55.300 0.020 0.000 0.909 265 M CB 2.495 35.110 32.600 0.026 0.000 1.661 265 M HN 0.424 nan 8.290 nan 0.000 0.452 266 P HA 0.200 nan 4.420 nan 0.000 0.279 266 P C -1.323 176.023 177.300 0.076 0.000 1.252 266 P CA -0.565 62.564 63.100 0.049 0.000 0.811 266 P CB 0.788 32.512 31.700 0.040 0.000 1.035 267 K N 2.171 122.629 120.400 0.096 0.000 2.489 267 K HA 0.081 4.410 4.320 0.014 0.000 0.278 267 K C 0.279 176.973 176.600 0.157 0.000 1.000 267 K CA 0.100 56.477 56.287 0.151 0.000 1.012 267 K CB 0.043 32.629 32.500 0.143 0.000 0.903 267 K HN 0.421 nan 8.250 nan 0.000 0.485 268 M N 2.592 122.314 119.600 0.204 0.000 2.163 268 M HA 0.030 4.519 4.480 0.014 0.000 0.305 268 M C 0.643 177.100 176.300 0.261 0.000 1.166 268 M CA -0.360 55.037 55.300 0.162 0.000 1.132 268 M CB 0.456 33.100 32.600 0.073 0.000 1.413 268 M HN 0.568 nan 8.290 nan 0.000 0.478 269 N N 0.917 119.722 118.700 0.175 0.000 2.401 269 N HA 0.052 4.801 4.740 0.014 0.000 0.255 269 N C -0.013 175.661 175.510 0.272 0.000 1.110 269 N CA 0.183 53.355 53.050 0.202 0.000 0.949 269 N CB 0.372 38.921 38.487 0.103 0.000 1.110 269 N HN 0.438 nan 8.380 nan 0.000 0.490 270 F N 2.501 122.491 119.950 0.066 0.000 2.269 270 F HA -0.037 4.499 4.527 0.015 0.000 0.301 270 F C 2.271 178.167 175.800 0.160 0.000 1.082 270 F CA 0.844 58.934 58.000 0.149 0.000 1.360 270 F CB -0.743 38.391 39.000 0.223 0.000 1.041 270 F HN 0.669 nan 8.300 nan 0.000 0.512 271 A N -0.001 122.981 122.820 0.270 0.000 1.972 271 A HA -0.213 4.116 4.320 0.014 0.000 0.219 271 A C 1.960 179.594 177.584 0.084 0.000 1.169 271 A CA 1.925 54.059 52.037 0.161 0.000 0.635 271 A CB -0.991 18.073 19.000 0.106 0.000 0.810 271 A HN 0.499 nan 8.150 nan 0.000 0.446 272 N N -0.770 117.958 118.700 0.046 0.000 2.446 272 N HA 0.016 4.765 4.740 0.014 0.000 0.179 272 N C 1.263 176.704 175.510 -0.115 0.000 1.054 272 N CA 0.732 53.770 53.050 -0.021 0.000 0.905 272 N CB 0.173 38.651 38.487 -0.015 0.000 0.973 272 N HN 0.292 nan 8.380 nan 0.000 0.448 273 V N -0.053 119.732 119.914 -0.215 0.000 2.500 273 V HA -0.010 4.119 4.120 0.014 0.000 0.243 273 V C 0.204 175.908 176.094 -0.650 0.000 1.039 273 V CA 1.119 63.095 62.300 -0.540 0.000 1.053 273 V CB -0.180 31.095 31.823 -0.913 0.000 0.695 273 V HN 0.163 nan 8.190 nan 0.000 0.463 274 F N 0.622 120.512 119.950 -0.101 0.000 2.611 274 F HA 0.479 5.015 4.527 0.015 0.000 0.321 274 F C 0.318 176.089 175.800 -0.048 0.000 1.208 274 F CA -0.552 57.397 58.000 -0.085 0.000 1.249 274 F CB -0.489 38.460 39.000 -0.085 0.000 1.514 274 F HN -0.040 nan 8.300 nan 0.000 0.561 275 I N 1.578 122.168 120.570 0.033 0.000 2.741 275 I HA 0.098 4.277 4.170 0.014 0.000 0.288 275 I C 1.430 177.575 176.117 0.045 0.000 1.192 275 I CA 1.121 62.437 61.300 0.027 0.000 1.426 275 I CB -0.070 37.924 38.000 -0.011 0.000 1.367 275 I HN 0.763 nan 8.210 nan 0.000 0.563 276 G N 3.974 112.800 108.800 0.044 0.000 2.225 276 G HA2 -0.231 3.738 3.960 0.014 0.000 0.254 276 G HA3 -0.231 3.738 3.960 0.014 0.000 0.254 276 G C 0.454 175.381 174.900 0.045 0.000 0.988 276 G CA -0.065 45.058 45.100 0.039 0.000 0.625 276 G HN 1.032 nan 8.290 nan 0.000 0.527 277 A N 0.214 123.070 122.820 0.060 0.000 2.407 277 A HA 0.537 4.866 4.320 0.014 0.000 0.248 277 A C 0.753 178.349 177.584 0.020 0.000 1.082 277 A CA 0.480 52.540 52.037 0.039 0.000 0.785 277 A CB 0.198 19.217 19.000 0.033 0.000 1.020 277 A HN 0.902 nan 8.150 nan 0.000 0.489 278 N N 1.952 120.661 118.700 0.015 0.000 2.301 278 N HA -0.017 4.732 4.740 0.014 0.000 0.267 278 N C -1.748 173.746 175.510 -0.026 0.000 1.304 278 N CA -1.139 51.924 53.050 0.023 0.000 0.851 278 N CB 0.645 39.190 38.487 0.096 0.000 1.070 278 N HN 0.214 nan 8.380 nan 0.000 0.483 279 P HA -0.122 nan 4.420 nan 0.000 0.218 279 P C 1.314 178.601 177.300 -0.022 0.000 1.146 279 P CA 1.088 64.187 63.100 -0.001 0.000 0.813 279 P CB 0.249 31.960 31.700 0.017 0.000 0.778 280 L N -1.622 119.595 121.223 -0.010 0.000 2.156 280 L HA -0.068 4.281 4.340 0.014 0.000 0.208 280 L C 2.451 179.159 176.870 -0.269 0.000 1.095 280 L CA 1.227 56.080 54.840 0.021 0.000 0.770 280 L CB -1.087 41.077 42.059 0.174 0.000 0.914 280 L HN -0.048 nan 8.230 nan 0.000 0.439 281 A N 0.008 122.482 122.820 -0.576 0.000 1.873 281 A HA -0.131 4.197 4.320 0.014 0.000 0.215 281 A C 2.357 179.630 177.584 -0.519 0.000 1.186 281 A CA 1.568 53.038 52.037 -0.945 0.000 0.616 281 A CB -0.802 17.688 19.000 -0.851 0.000 0.823 281 A HN 0.146 nan 8.150 nan 0.000 0.442 282 V N 0.627 120.367 119.914 -0.289 0.000 2.282 282 V HA -0.329 3.800 4.120 0.014 0.000 0.249 282 V C 2.356 178.377 176.094 -0.122 0.000 1.057 282 V CA 2.690 64.914 62.300 -0.126 0.000 1.032 282 V CB -0.893 30.945 31.823 0.025 0.000 0.645 282 V HN 0.762 nan 8.190 nan 0.000 0.447 283 D N -0.577 119.754 120.400 -0.115 0.000 2.097 283 D HA -0.193 4.456 4.640 0.014 0.000 0.195 283 D C 1.977 178.175 176.300 -0.170 0.000 0.989 283 D CA 1.266 55.222 54.000 -0.074 0.000 0.827 283 D CB -0.142 40.700 40.800 0.069 0.000 0.966 283 D HN 0.257 nan 8.370 nan 0.000 0.456 284 L N 0.263 121.261 121.223 -0.374 0.000 2.012 284 L HA -0.093 4.256 4.340 0.014 0.000 0.210 284 L C 2.154 178.843 176.870 -0.301 0.000 1.073 284 L CA 1.496 56.015 54.840 -0.535 0.000 0.748 284 L CB -0.599 41.025 42.059 -0.726 0.000 0.891 284 L HN 0.224 nan 8.230 nan 0.000 0.431 285 L N -0.751 120.304 121.223 -0.281 0.000 2.042 285 L HA -0.257 4.092 4.340 0.014 0.000 0.210 285 L C 2.513 179.333 176.870 -0.084 0.000 1.076 285 L CA 1.636 56.378 54.840 -0.163 0.000 0.749 285 L CB -0.609 41.333 42.059 -0.195 0.000 0.893 285 L HN 0.381 nan 8.230 nan 0.000 0.432 286 E N -0.027 120.010 120.200 -0.271 0.000 2.153 286 E HA -0.222 4.137 4.350 0.014 0.000 0.194 286 E C 2.061 178.519 176.600 -0.236 0.000 0.988 286 E CA 1.000 57.077 56.400 -0.539 0.000 0.811 286 E CB 0.001 29.334 29.700 -0.612 0.000 0.746 286 E HN 0.487 nan 8.360 nan 0.000 0.466 287 K N -0.103 120.210 120.400 -0.144 0.000 2.305 287 K HA 0.057 4.386 4.320 0.014 0.000 0.199 287 K C 1.982 178.578 176.600 -0.008 0.000 1.047 287 K CA 0.657 56.911 56.287 -0.055 0.000 0.976 287 K CB 0.122 32.605 32.500 -0.029 0.000 0.765 287 K HN 0.128 nan 8.250 nan 0.000 0.474 288 M N 0.338 119.920 119.600 -0.031 0.000 2.357 288 M HA 0.023 4.511 4.480 0.014 0.000 0.266 288 M C 0.861 177.186 176.300 0.042 0.000 1.095 288 M CA 0.939 56.244 55.300 0.009 0.000 1.156 288 M CB 0.258 32.832 32.600 -0.042 0.000 1.365 288 M HN -0.022 nan 8.290 nan 0.000 0.447 289 L N 1.631 122.851 121.223 -0.006 0.000 2.796 289 L HA 0.237 4.586 4.340 0.014 0.000 0.235 289 L C -0.774 176.259 176.870 0.272 0.000 1.344 289 L CA -0.606 54.207 54.840 -0.044 0.000 1.245 289 L CB -0.374 41.657 42.059 -0.046 0.000 1.556 289 L HN -0.056 nan 8.230 nan 0.000 0.423 290 V N 0.800 120.928 119.914 0.357 0.000 2.427 290 V HA 0.092 4.221 4.120 0.014 0.000 0.286 290 V C 1.022 177.365 176.094 0.414 0.000 1.034 290 V CA -0.503 61.986 62.300 0.315 0.000 0.893 290 V CB 2.434 34.363 31.823 0.176 0.000 0.982 290 V HN 0.363 nan 8.190 nan 0.000 0.452 291 L N 2.816 124.234 121.223 0.325 0.000 2.017 291 L HA -0.008 4.341 4.340 0.014 0.000 0.208 291 L C 1.253 178.221 176.870 0.165 0.000 1.073 291 L CA 1.740 56.716 54.840 0.227 0.000 0.745 291 L CB -0.326 41.851 42.059 0.196 0.000 0.894 291 L HN 0.796 nan 8.230 nan 0.000 0.432 292 D N -1.297 119.190 120.400 0.144 0.000 2.338 292 D HA 0.010 4.658 4.640 0.014 0.000 0.255 292 D C 1.386 177.756 176.300 0.116 0.000 1.237 292 D CA 0.723 54.790 54.000 0.111 0.000 0.883 292 D CB 1.193 42.040 40.800 0.078 0.000 1.087 292 D HN 0.349 nan 8.370 nan 0.000 0.485 293 S N 2.756 118.521 115.700 0.107 0.000 2.423 293 S HA -0.176 4.303 4.470 0.014 0.000 0.231 293 S C 1.190 175.841 174.600 0.085 0.000 1.014 293 S CA 0.588 58.849 58.200 0.102 0.000 0.965 293 S CB 0.044 63.292 63.200 0.080 0.000 0.785 293 S HN 0.427 nan 8.310 nan 0.000 0.495 294 D N 1.964 122.407 120.400 0.072 0.000 2.263 294 D HA -0.014 4.635 4.640 0.014 0.000 0.208 294 D C 1.624 177.961 176.300 0.062 0.000 0.971 294 D CA 1.061 55.095 54.000 0.058 0.000 0.867 294 D CB -0.098 40.731 40.800 0.048 0.000 0.929 294 D HN 0.599 nan 8.370 nan 0.000 0.492 295 K N -0.262 120.182 120.400 0.073 0.000 2.355 295 K HA 0.156 4.485 4.320 0.014 0.000 0.198 295 K C 0.662 177.311 176.600 0.082 0.000 1.039 295 K CA -0.366 55.963 56.287 0.070 0.000 1.075 295 K CB 0.996 33.535 32.500 0.064 0.000 0.870 295 K HN -0.081 nan 8.250 nan 0.000 0.540 296 R N 1.738 122.300 120.500 0.104 0.000 2.640 296 R HA 0.078 4.426 4.340 0.014 0.000 0.270 296 R C 0.201 176.559 176.300 0.095 0.000 1.024 296 R CA 0.013 56.184 56.100 0.118 0.000 1.085 296 R CB 0.334 30.727 30.300 0.155 0.000 0.963 296 R HN 0.128 nan 8.270 nan 0.000 0.426 297 I N 2.283 122.906 120.570 0.087 0.000 2.754 297 I HA -0.036 4.143 4.170 0.014 0.000 0.285 297 I C 0.690 176.865 176.117 0.097 0.000 1.166 297 I CA 0.360 61.710 61.300 0.085 0.000 1.417 297 I CB 0.855 38.901 38.000 0.076 0.000 1.382 297 I HN 0.740 nan 8.210 nan 0.000 0.588 298 T N 3.545 118.157 114.554 0.097 0.000 2.881 298 T HA 0.488 4.846 4.350 0.014 0.000 0.278 298 T C 1.005 175.770 174.700 0.108 0.000 0.982 298 T CA -0.172 61.996 62.100 0.113 0.000 0.989 298 T CB 1.624 70.554 68.868 0.104 0.000 1.058 298 T HN 0.699 nan 8.240 nan 0.000 0.529 299 A N 1.016 123.910 122.820 0.124 0.000 1.877 299 A HA 0.174 4.503 4.320 0.014 0.000 0.216 299 A C 2.665 180.268 177.584 0.031 0.000 1.186 299 A CA 1.970 54.035 52.037 0.047 0.000 0.620 299 A CB -1.629 17.363 19.000 -0.013 0.000 0.822 299 A HN 1.283 nan 8.150 nan 0.000 0.443 300 A N -0.763 122.093 122.820 0.061 0.000 1.883 300 A HA -0.255 4.074 4.320 0.014 0.000 0.217 300 A C 2.136 179.761 177.584 0.068 0.000 1.186 300 A CA 1.900 53.977 52.037 0.066 0.000 0.624 300 A CB -0.644 18.406 19.000 0.083 0.000 0.822 300 A HN 0.659 nan 8.150 nan 0.000 0.444 301 Q N -0.748 119.100 119.800 0.080 0.000 2.084 301 Q HA -0.051 4.298 4.340 0.014 0.000 0.202 301 Q C 2.418 178.486 176.000 0.114 0.000 0.978 301 Q CA 1.455 57.312 55.803 0.090 0.000 0.844 301 Q CB -0.410 28.384 28.738 0.094 0.000 0.898 301 Q HN 0.683 nan 8.270 nan 0.000 0.426 302 A N 0.746 123.639 122.820 0.121 0.000 1.933 302 A HA -0.163 4.166 4.320 0.014 0.000 0.218 302 A C 2.020 179.760 177.584 0.260 0.000 1.175 302 A CA 1.119 53.273 52.037 0.195 0.000 0.628 302 A CB -0.672 18.421 19.000 0.155 0.000 0.814 302 A HN 0.317 nan 8.150 nan 0.000 0.444 303 L N -1.085 120.174 121.223 0.059 0.000 2.265 303 L HA -0.142 4.207 4.340 0.014 0.000 0.215 303 L C 2.636 179.348 176.870 -0.263 0.000 1.117 303 L CA 0.867 55.681 54.840 -0.044 0.000 0.782 303 L CB -0.287 41.744 42.059 -0.048 0.000 0.914 303 L HN 0.429 nan 8.230 nan 0.000 0.441 304 A N -2.365 120.314 122.820 -0.234 0.000 2.275 304 A HA -0.030 4.299 4.320 0.014 0.000 0.212 304 A C 0.865 178.455 177.584 0.010 0.000 1.201 304 A CA -0.149 51.693 52.037 -0.325 0.000 0.843 304 A CB -0.563 18.387 19.000 -0.083 0.000 0.873 304 A HN 0.291 nan 8.150 nan 0.000 0.492 305 H N 0.031 119.158 119.070 0.095 0.000 2.732 305 H HA 0.333 4.897 4.556 0.014 0.000 0.351 305 H C 1.425 176.827 175.328 0.124 0.000 1.090 305 H CA 0.443 56.567 56.048 0.127 0.000 1.431 305 H CB 1.312 31.174 29.762 0.168 0.000 1.447 305 H HN 0.168 nan 8.280 nan 0.000 0.582 306 A N 5.095 127.807 122.820 -0.180 0.000 2.032 306 A HA -0.268 4.060 4.320 0.014 0.000 0.221 306 A C 1.942 179.590 177.584 0.107 0.000 1.165 306 A CA 1.372 53.388 52.037 -0.034 0.000 0.645 306 A CB -0.902 18.021 19.000 -0.128 0.000 0.807 306 A HN 0.854 nan 8.150 nan 0.000 0.453 307 Y N -0.477 119.874 120.300 0.085 0.000 2.315 307 Y HA -0.169 4.390 4.550 0.014 0.000 0.288 307 Y C 1.030 176.761 175.900 -0.282 0.000 1.154 307 Y CA 1.251 59.246 58.100 -0.175 0.000 1.229 307 Y CB -0.382 37.831 38.460 -0.413 0.000 0.980 307 Y HN 0.336 nan 8.280 nan 0.000 0.540 308 F N -1.073 118.968 119.950 0.153 0.000 2.639 308 F HA 0.353 4.889 4.527 0.015 0.000 0.300 308 F C 1.986 177.825 175.800 0.065 0.000 1.109 308 F CA 0.108 58.167 58.000 0.100 0.000 1.335 308 F CB -0.439 38.713 39.000 0.252 0.000 1.014 308 F HN 0.047 nan 8.300 nan 0.000 0.537 309 A N 1.004 123.900 122.820 0.126 0.000 1.927 309 A HA -0.314 4.014 4.320 0.014 0.000 0.220 309 A C 2.264 179.832 177.584 -0.027 0.000 1.185 309 A CA 2.339 54.419 52.037 0.071 0.000 0.639 309 A CB -0.718 18.291 19.000 0.014 0.000 0.820 309 A HN 0.625 nan 8.150 nan 0.000 0.451 310 Q N -2.820 116.873 119.800 -0.179 0.000 2.472 310 Q HA 0.012 4.361 4.340 0.014 0.000 0.208 310 Q C 1.145 176.770 176.000 -0.625 0.000 0.958 310 Q CA 1.284 56.839 55.803 -0.414 0.000 0.932 310 Q CB -0.299 28.103 28.738 -0.561 0.000 1.007 310 Q HN 0.778 nan 8.270 nan 0.000 0.508 311 Y N -0.862 119.338 120.300 -0.166 0.000 2.526 311 Y HA 0.188 4.746 4.550 0.013 0.000 0.265 311 Y C 0.797 176.460 175.900 -0.395 0.000 1.092 311 Y CA -0.654 57.180 58.100 -0.443 0.000 1.277 311 Y CB 0.312 38.219 38.460 -0.922 0.000 1.228 311 Y HN 0.230 nan 8.280 nan 0.000 0.507 312 H N 1.939 120.971 119.070 -0.063 0.000 3.034 312 H HA 0.020 4.585 4.556 0.015 0.000 0.324 312 H C -0.968 174.426 175.328 0.110 0.000 1.015 312 H CA 0.639 56.773 56.048 0.142 0.000 1.429 312 H CB 0.569 30.459 29.762 0.213 0.000 1.429 312 H HN 0.162 nan 8.280 nan 0.000 0.585 313 D N 6.748 127.073 120.400 -0.126 0.000 2.375 313 D HA 0.176 4.825 4.640 0.014 0.000 0.241 313 D C -2.179 174.011 176.300 -0.184 0.000 1.361 313 D CA -2.027 51.852 54.000 -0.202 0.000 0.995 313 D CB 1.745 42.536 40.800 -0.015 0.000 1.312 313 D HN 0.280 nan 8.370 nan 0.000 0.576 314 P HA -0.043 nan 4.420 nan 0.000 0.221 314 P C 0.385 177.694 177.300 0.015 0.000 1.145 314 P CA 0.875 63.932 63.100 -0.071 0.000 0.795 314 P CB 0.401 32.069 31.700 -0.055 0.000 0.775 315 D N -1.740 118.656 120.400 -0.006 0.000 2.339 315 D HA -0.016 4.633 4.640 0.014 0.000 0.217 315 D C 0.365 176.687 176.300 0.038 0.000 1.050 315 D CA 0.676 54.689 54.000 0.021 0.000 0.856 315 D CB -0.019 40.786 40.800 0.008 0.000 0.922 315 D HN 0.148 nan 8.370 nan 0.000 0.518 316 D N 0.622 121.054 120.400 0.054 0.000 2.804 316 D HA 0.080 4.729 4.640 0.014 0.000 0.308 316 D C -0.696 175.669 176.300 0.110 0.000 1.371 316 D CA -0.110 53.933 54.000 0.071 0.000 0.823 316 D CB 0.076 40.919 40.800 0.072 0.000 1.126 316 D HN -0.074 nan 8.370 nan 0.000 0.467 317 E N 1.473 121.747 120.200 0.123 0.000 3.132 317 E HA 0.225 4.584 4.350 0.014 0.000 0.241 317 E C -2.447 174.258 176.600 0.175 0.000 1.196 317 E CA -1.501 54.992 56.400 0.156 0.000 0.869 317 E CB 1.617 31.420 29.700 0.173 0.000 1.387 317 E HN 0.202 nan 8.360 nan 0.000 0.393 318 P HA 0.062 nan 4.420 nan 0.000 0.274 318 P C 0.105 177.607 177.300 0.336 0.000 1.237 318 P CA -0.362 62.879 63.100 0.234 0.000 0.793 318 P CB 1.098 32.924 31.700 0.209 0.000 0.977 319 V N -1.550 118.516 119.914 0.254 0.000 3.211 319 V HA 0.867 4.996 4.120 0.014 0.000 0.319 319 V C 0.043 176.225 176.094 0.146 0.000 1.096 319 V CA -1.216 61.188 62.300 0.173 0.000 1.029 319 V CB 0.727 32.601 31.823 0.086 0.000 1.137 319 V HN 0.723 nan 8.190 nan 0.000 0.453 320 A N 0.557 123.262 122.820 -0.191 0.000 2.295 320 A HA 0.614 4.942 4.320 0.014 0.000 0.318 320 A C -0.192 177.398 177.584 0.010 0.000 1.134 320 A CA -0.604 51.261 52.037 -0.286 0.000 0.827 320 A CB 0.142 18.662 19.000 -0.799 0.000 1.136 320 A HN 0.951 nan 8.150 nan 0.000 0.493 321 D N 1.398 121.849 120.400 0.086 0.000 2.400 321 D HA 0.286 4.935 4.640 0.014 0.000 0.238 321 D C -2.275 174.187 176.300 0.270 0.000 1.157 321 D CA -0.470 53.613 54.000 0.138 0.000 0.889 321 D CB -0.103 40.745 40.800 0.081 0.000 1.199 321 D HN 0.201 nan 8.370 nan 0.000 0.436 322 P HA -0.031 nan 4.420 nan 0.000 0.265 322 P C -0.828 176.620 177.300 0.246 0.000 1.187 322 P CA 0.250 63.452 63.100 0.170 0.000 0.766 322 P CB 0.136 31.901 31.700 0.108 0.000 0.820 323 Y N 2.852 123.094 120.300 -0.097 0.000 2.345 323 Y HA 0.273 4.831 4.550 0.013 0.000 0.331 323 Y C -0.281 175.565 175.900 -0.091 0.000 0.959 323 Y CA -1.095 56.828 58.100 -0.294 0.000 1.204 323 Y CB 0.690 38.760 38.460 -0.651 0.000 1.135 323 Y HN 0.250 nan 8.280 nan 0.000 0.477 324 D N 5.785 125.954 120.400 -0.385 0.000 2.374 324 D HA 0.050 4.699 4.640 0.014 0.000 0.240 324 D C -0.210 175.828 176.300 -0.437 0.000 1.229 324 D CA 0.022 53.854 54.000 -0.280 0.000 0.895 324 D CB 0.741 41.489 40.800 -0.086 0.000 1.046 324 D HN 0.850 nan 8.370 nan 0.000 0.498 325 Q N 1.386 120.947 119.800 -0.398 0.000 2.206 325 Q HA 0.131 4.480 4.340 0.014 0.000 0.265 325 Q C 0.934 176.731 176.000 -0.338 0.000 0.866 325 Q CA -0.450 55.110 55.803 -0.406 0.000 1.073 325 Q CB 0.312 28.817 28.738 -0.387 0.000 1.165 325 Q HN 0.252 nan 8.270 nan 0.000 0.465 326 S N 0.636 116.267 115.700 -0.115 0.000 2.419 326 S HA -0.224 4.254 4.470 0.014 0.000 0.233 326 S C 1.641 176.240 174.600 -0.003 0.000 1.016 326 S CA 0.887 59.055 58.200 -0.054 0.000 0.974 326 S CB -0.890 62.316 63.200 0.009 0.000 0.786 326 S HN 0.674 nan 8.310 nan 0.000 0.492 327 F N 2.294 122.316 119.950 0.121 0.000 2.250 327 F HA 0.067 4.602 4.527 0.013 0.000 0.301 327 F C 2.036 178.024 175.800 0.313 0.000 1.077 327 F CA 1.084 59.252 58.000 0.279 0.000 1.348 327 F CB -0.725 38.575 39.000 0.500 0.000 1.040 327 F HN 0.056 nan 8.300 nan 0.000 0.509 328 E N 1.089 120.904 120.200 -0.641 0.000 2.160 328 E HA -0.165 4.194 4.350 0.014 0.000 0.195 328 E C 2.104 178.654 176.600 -0.083 0.000 0.991 328 E CA 1.593 57.735 56.400 -0.430 0.000 0.810 328 E CB -0.489 28.904 29.700 -0.513 0.000 0.742 328 E HN 0.635 nan 8.360 nan 0.000 0.466 329 S N -0.071 115.601 115.700 -0.047 0.000 2.597 329 S HA 0.173 4.652 4.470 0.014 0.000 0.224 329 S C 0.728 175.369 174.600 0.068 0.000 0.955 329 S CA -0.406 57.797 58.200 0.004 0.000 0.933 329 S CB 0.279 63.461 63.200 -0.030 0.000 0.788 329 S HN -0.016 nan 8.310 nan 0.000 0.488 330 R N 1.593 122.190 120.500 0.161 0.000 2.346 330 R HA 0.312 4.661 4.340 0.014 0.000 0.311 330 R C -1.452 174.996 176.300 0.246 0.000 0.983 330 R CA -0.444 55.756 56.100 0.167 0.000 0.880 330 R CB 0.535 30.935 30.300 0.167 0.000 1.100 330 R HN 0.182 nan 8.270 nan 0.000 0.453 331 D N 5.546 126.018 120.400 0.120 0.000 2.317 331 D HA 0.302 4.951 4.640 0.014 0.000 0.234 331 D C -0.348 175.951 176.300 -0.002 0.000 1.112 331 D CA -0.054 54.026 54.000 0.133 0.000 0.840 331 D CB 1.386 42.234 40.800 0.080 0.000 1.078 331 D HN 0.338 nan 8.370 nan 0.000 0.486 332 L N 1.383 122.597 121.223 -0.016 0.000 2.327 332 L HA 0.481 4.830 4.340 0.014 0.000 0.258 332 L C 0.127 176.925 176.870 -0.119 0.000 1.024 332 L CA -1.055 53.582 54.840 -0.340 0.000 0.825 332 L CB 1.863 43.233 42.059 -1.149 0.000 1.386 332 L HN 0.053 nan 8.230 nan 0.000 0.417 333 L N 0.935 122.069 121.223 -0.148 0.000 2.475 333 L HA 0.269 4.618 4.340 0.014 0.000 0.253 333 L C 1.352 178.259 176.870 0.062 0.000 1.198 333 L CA -0.359 54.474 54.840 -0.012 0.000 0.814 333 L CB 0.513 42.546 42.059 -0.042 0.000 1.134 333 L HN 0.583 nan 8.230 nan 0.000 0.478 334 I N 0.275 120.927 120.570 0.137 0.000 2.118 334 I HA -0.295 3.883 4.170 0.014 0.000 0.241 334 I C 1.772 177.938 176.117 0.082 0.000 1.070 334 I CA 1.492 62.905 61.300 0.188 0.000 1.327 334 I CB -0.229 37.852 38.000 0.135 0.000 1.034 334 I HN 0.743 nan 8.210 nan 0.000 0.405 335 D N 0.534 120.926 120.400 -0.012 0.000 2.218 335 D HA -0.159 4.489 4.640 0.014 0.000 0.204 335 D C 2.132 178.368 176.300 -0.107 0.000 0.976 335 D CA 1.050 55.004 54.000 -0.078 0.000 0.853 335 D CB -0.120 40.635 40.800 -0.075 0.000 0.939 335 D HN 0.450 nan 8.370 nan 0.000 0.481 336 E N -0.705 119.409 120.200 -0.143 0.000 2.072 336 E HA -0.128 4.231 4.350 0.014 0.000 0.190 336 E C 2.108 178.543 176.600 -0.275 0.000 0.982 336 E CA 0.564 56.812 56.400 -0.254 0.000 0.803 336 E CB -0.198 29.279 29.700 -0.372 0.000 0.755 336 E HN 0.423 nan 8.360 nan 0.000 0.453 337 W N 1.724 122.952 121.300 -0.120 0.000 2.363 337 W HA -0.139 4.529 4.660 0.013 0.000 0.296 337 W C 2.487 178.948 176.519 -0.098 0.000 1.212 337 W CA 0.640 57.904 57.345 -0.135 0.000 1.260 337 W CB 0.053 29.513 29.460 -0.001 0.000 1.131 337 W HN 0.009 nan 8.180 nan 0.000 0.530 338 K N 0.148 120.572 120.400 0.039 0.000 2.026 338 K HA -0.215 4.114 4.320 0.014 0.000 0.208 338 K C 2.376 178.964 176.600 -0.019 0.000 1.048 338 K CA 1.739 57.855 56.287 -0.286 0.000 0.929 338 K CB -0.528 31.641 32.500 -0.552 0.000 0.713 338 K HN -0.034 nan 8.250 nan 0.000 0.439 339 S N 0.476 116.153 115.700 -0.039 0.000 2.382 339 S HA -0.073 4.405 4.470 0.014 0.000 0.228 339 S C 1.920 176.550 174.600 0.051 0.000 1.027 339 S CA 0.927 59.131 58.200 0.006 0.000 0.991 339 S CB -0.215 62.954 63.200 -0.052 0.000 0.823 339 S HN 0.312 nan 8.310 nan 0.000 0.469 340 L N 0.707 121.918 121.223 -0.019 0.000 2.046 340 L HA -0.101 4.247 4.340 0.014 0.000 0.208 340 L C 2.802 179.804 176.870 0.219 0.000 1.077 340 L CA 1.663 56.486 54.840 -0.028 0.000 0.747 340 L CB -1.098 40.713 42.059 -0.413 0.000 0.896 340 L HN 0.332 nan 8.230 nan 0.000 0.432 341 T N -1.352 113.408 114.554 0.344 0.000 2.746 341 T HA -0.263 4.095 4.350 0.014 0.000 0.267 341 T C 1.693 176.564 174.700 0.285 0.000 1.039 341 T CA 1.497 63.897 62.100 0.500 0.000 1.142 341 T CB -0.400 68.889 68.868 0.701 0.000 0.866 341 T HN 0.267 nan 8.240 nan 0.000 0.444 342 Y N 2.501 122.782 120.300 -0.033 0.000 2.128 342 Y HA -0.207 4.352 4.550 0.015 0.000 0.284 342 Y C 2.121 177.898 175.900 -0.205 0.000 1.154 342 Y CA 1.481 59.303 58.100 -0.463 0.000 1.149 342 Y CB -0.606 37.514 38.460 -0.567 0.000 0.976 342 Y HN 0.165 nan 8.280 nan 0.000 0.505 343 D N 0.024 120.376 120.400 -0.080 0.000 2.133 343 D HA -0.192 4.457 4.640 0.014 0.000 0.195 343 D C 2.033 178.291 176.300 -0.069 0.000 0.997 343 D CA 1.662 55.604 54.000 -0.097 0.000 0.840 343 D CB -0.212 40.597 40.800 0.015 0.000 0.947 343 D HN 0.458 nan 8.370 nan 0.000 0.452 344 E N 0.393 120.611 120.200 0.030 0.000 2.077 344 E HA -0.090 4.269 4.350 0.014 0.000 0.193 344 E C 2.500 179.124 176.600 0.040 0.000 0.989 344 E CA 0.255 56.695 56.400 0.067 0.000 0.800 344 E CB -0.303 29.464 29.700 0.112 0.000 0.746 344 E HN 0.179 nan 8.360 nan 0.000 0.452 345 V N 1.957 121.850 119.914 -0.034 0.000 2.261 345 V HA -0.245 3.884 4.120 0.014 0.000 0.246 345 V C 2.396 178.459 176.094 -0.052 0.000 1.047 345 V CA 1.339 63.611 62.300 -0.046 0.000 1.015 345 V CB -0.421 31.338 31.823 -0.106 0.000 0.642 345 V HN 0.204 nan 8.190 nan 0.000 0.446 346 I N 1.371 121.794 120.570 -0.244 0.000 2.361 346 I HA -0.157 4.022 4.170 0.014 0.000 0.251 346 I C 2.489 178.569 176.117 -0.062 0.000 1.133 346 I CA 2.191 63.357 61.300 -0.222 0.000 1.413 346 I CB -1.393 36.337 38.000 -0.450 0.000 1.073 346 I HN 0.556 nan 8.210 nan 0.000 0.424 347 S N -0.113 115.571 115.700 -0.028 0.000 2.562 347 S HA -0.022 4.457 4.470 0.014 0.000 0.221 347 S C 0.778 175.415 174.600 0.062 0.000 0.975 347 S CA -0.449 57.758 58.200 0.011 0.000 0.918 347 S CB -0.867 62.338 63.200 0.009 0.000 0.772 347 S HN 0.225 nan 8.310 nan 0.000 0.531 348 F N 3.250 123.189 119.950 -0.018 0.000 2.608 348 F HA 0.360 4.897 4.527 0.016 0.000 0.380 348 F C -0.372 175.436 175.800 0.013 0.000 1.083 348 F CA -0.312 57.692 58.000 0.008 0.000 1.266 348 F CB 0.586 39.602 39.000 0.027 0.000 1.076 348 F HN -0.053 nan 8.300 nan 0.000 0.574 349 V N 8.166 127.539 119.914 -0.902 0.000 2.409 349 V HA 0.340 4.469 4.120 0.014 0.000 0.291 349 V C -1.990 173.452 176.094 -1.088 0.000 1.020 349 V CA -1.780 60.100 62.300 -0.701 0.000 0.848 349 V CB 1.203 32.817 31.823 -0.349 0.000 0.990 349 V HN 0.679 nan 8.190 nan 0.000 0.430 350 P HA 0.241 nan 4.420 nan 0.000 0.269 350 P C -2.472 174.725 177.300 -0.171 0.000 1.215 350 P CA -0.842 62.098 63.100 -0.266 0.000 0.780 350 P CB -0.057 31.655 31.700 0.021 0.000 0.898 351 P HA 0.297 nan 4.420 nan 0.000 0.274 351 P C -2.275 175.018 177.300 -0.011 0.000 1.246 351 P CA -1.133 61.955 63.100 -0.020 0.000 0.795 351 P CB -1.054 30.673 31.700 0.044 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.008 0.000 0.726