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 3fmk_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX XTDDEMTGYV 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 0.000 176.635 176.600 0.059 0.000 1.382 4 E CA 0.000 56.424 56.400 0.040 0.000 0.976 4 E CB 0.000 29.721 29.700 0.034 0.000 0.812 5 R N 1.479 122.029 120.500 0.083 0.000 2.401 5 R HA 0.296 4.643 4.340 0.011 0.000 0.299 5 R C -1.697 174.678 176.300 0.124 0.000 1.064 5 R CA -0.892 55.290 56.100 0.136 0.000 1.000 5 R CB 0.121 30.517 30.300 0.159 0.000 0.973 5 R HN 0.334 nan 8.270 nan 0.000 0.438 6 P HA 0.070 nan 4.420 nan 0.000 0.272 6 P C -0.803 176.537 177.300 0.067 0.000 1.240 6 P CA -0.295 62.794 63.100 -0.018 0.000 0.791 6 P CB 0.606 32.172 31.700 -0.223 0.000 0.978 7 T N 1.596 116.154 114.554 0.007 0.000 2.851 7 T HA 0.315 4.671 4.350 0.011 0.000 0.298 7 T C -0.071 174.652 174.700 0.037 0.000 0.977 7 T CA 0.339 62.498 62.100 0.099 0.000 1.126 7 T CB -0.354 68.550 68.868 0.059 0.000 0.916 7 T HN 0.118 nan 8.240 nan 0.000 0.529 8 F N 2.862 122.837 119.950 0.042 0.000 2.425 8 F HA 0.547 5.081 4.527 0.011 0.000 0.331 8 F C 0.103 175.986 175.800 0.139 0.000 1.085 8 F CA -1.193 56.830 58.000 0.038 0.000 1.028 8 F CB 1.050 40.042 39.000 -0.013 0.000 1.177 8 F HN 0.581 nan 8.300 nan 0.000 0.487 9 Y N -0.295 120.092 120.300 0.145 0.000 2.536 9 Y HA 0.821 5.377 4.550 0.011 0.000 0.347 9 Y C -0.906 175.084 175.900 0.149 0.000 1.000 9 Y CA -1.611 56.561 58.100 0.120 0.000 1.051 9 Y CB 1.273 39.771 38.460 0.065 0.000 1.259 9 Y HN 0.492 nan 8.280 nan 0.000 0.468 10 R N 2.254 122.841 120.500 0.147 0.000 2.540 10 R HA 0.489 4.835 4.340 0.011 0.000 0.287 10 R C -1.218 175.155 176.300 0.121 0.000 0.980 10 R CA -0.939 55.214 56.100 0.089 0.000 0.966 10 R CB 1.796 32.171 30.300 0.125 0.000 1.106 10 R HN 0.852 nan 8.270 nan 0.000 0.480 11 Q N 1.229 121.094 119.800 0.109 0.000 2.320 11 Q HA 0.131 4.477 4.340 0.011 0.000 0.272 11 Q C -1.687 174.397 176.000 0.139 0.000 1.023 11 Q CA -0.525 55.351 55.803 0.122 0.000 0.855 11 Q CB 2.456 31.252 28.738 0.096 0.000 1.367 11 Q HN 0.597 nan 8.270 nan 0.000 0.406 12 E N 3.586 123.849 120.200 0.105 0.000 2.200 12 E HA 0.297 4.654 4.350 0.011 0.000 0.283 12 E C -0.542 176.077 176.600 0.030 0.000 1.015 12 E CA 0.120 56.582 56.400 0.104 0.000 0.819 12 E CB 0.802 30.554 29.700 0.087 0.000 1.081 12 E HN 0.680 nan 8.360 nan 0.000 0.397 13 L N 3.228 124.451 121.223 0.000 0.000 2.920 13 L HA 0.206 4.553 4.340 0.011 0.000 0.168 13 L C 0.531 177.369 176.870 -0.053 0.000 1.141 13 L CA -0.021 54.738 54.840 -0.135 0.000 0.859 13 L CB 0.219 41.986 42.059 -0.486 0.000 1.398 13 L HN 0.426 nan 8.230 nan 0.000 0.517 14 N N 0.787 119.507 118.700 0.034 0.000 2.714 14 N HA 0.093 4.840 4.740 0.011 0.000 0.298 14 N C -0.569 175.003 175.510 0.103 0.000 1.298 14 N CA -0.116 52.983 53.050 0.082 0.000 1.007 14 N CB 0.375 38.950 38.487 0.146 0.000 1.318 14 N HN 0.040 nan 8.380 nan 0.000 0.516 15 K N -0.399 120.049 120.400 0.080 0.000 3.016 15 K HA -0.151 4.175 4.320 0.011 0.000 0.262 15 K C -0.812 175.850 176.600 0.103 0.000 1.043 15 K CA 0.889 57.222 56.287 0.076 0.000 0.761 15 K CB -2.205 30.326 32.500 0.052 0.000 1.230 15 K HN 0.389 nan 8.250 nan 0.000 0.485 16 T N -0.107 114.547 114.554 0.167 0.000 2.916 16 T HA 0.566 4.923 4.350 0.011 0.000 0.305 16 T C 0.399 175.276 174.700 0.295 0.000 1.119 16 T CA -0.773 61.441 62.100 0.191 0.000 1.008 16 T CB 2.019 70.998 68.868 0.184 0.000 1.129 16 T HN 0.098 nan 8.240 nan 0.000 0.480 17 I N 2.179 122.879 120.570 0.216 0.000 2.379 17 I HA 0.229 4.405 4.170 0.011 0.000 0.290 17 I C -0.681 175.630 176.117 0.323 0.000 1.063 17 I CA -0.287 61.161 61.300 0.247 0.000 1.351 17 I CB 0.413 38.502 38.000 0.150 0.000 1.410 17 I HN 0.502 nan 8.210 nan 0.000 0.505 18 W N 5.798 127.165 121.300 0.112 0.000 2.338 18 W HA 0.377 5.043 4.660 0.011 0.000 0.307 18 W C 0.349 176.906 176.519 0.062 0.000 1.167 18 W CA -0.527 56.927 57.345 0.183 0.000 1.208 18 W CB 0.695 30.243 29.460 0.147 0.000 1.228 18 W HN 0.390 nan 8.180 nan 0.000 0.499 19 E N 3.373 123.708 120.200 0.225 0.000 2.145 19 E HA 0.480 4.837 4.350 0.011 0.000 0.262 19 E C -1.161 175.458 176.600 0.031 0.000 0.883 19 E CA -0.531 55.928 56.400 0.099 0.000 0.748 19 E CB 0.956 30.742 29.700 0.144 0.000 1.140 19 E HN 0.335 nan 8.360 nan 0.000 0.417 20 V N 1.470 121.312 119.914 -0.120 0.000 2.962 20 V HA 0.721 4.847 4.120 0.011 0.000 0.313 20 V C -2.788 172.942 176.094 -0.607 0.000 1.099 20 V CA -2.879 59.200 62.300 -0.368 0.000 0.971 20 V CB 1.614 33.302 31.823 -0.224 0.000 1.028 20 V HN 0.511 nan 8.190 nan 0.000 0.430 21 P HA 0.188 nan 4.420 nan 0.000 0.267 21 P C 0.610 177.770 177.300 -0.233 0.000 1.200 21 P CA 0.204 62.769 63.100 -0.891 0.000 0.772 21 P CB 0.435 31.584 31.700 -0.917 0.000 0.855 22 E N 2.284 122.417 120.200 -0.112 0.000 2.171 22 E HA -0.283 4.074 4.350 0.011 0.000 0.197 22 E C 1.880 178.433 176.600 -0.078 0.000 0.997 22 E CA 1.037 57.443 56.400 0.010 0.000 0.810 22 E CB -0.201 29.451 29.700 -0.080 0.000 0.738 22 E HN 0.506 nan 8.360 nan 0.000 0.467 23 R N 0.599 120.945 120.500 -0.258 0.000 2.139 23 R HA -0.157 4.189 4.340 0.011 0.000 0.243 23 R C 0.261 176.333 176.300 -0.381 0.000 1.145 23 R CA 1.061 56.928 56.100 -0.389 0.000 0.976 23 R CB -0.645 29.292 30.300 -0.605 0.000 0.866 23 R HN 0.151 nan 8.270 nan 0.000 0.449 24 Y N 2.128 122.412 120.300 -0.026 0.000 2.383 24 Y HA 0.252 4.808 4.550 0.010 0.000 0.344 24 Y C 0.393 176.397 175.900 0.174 0.000 0.986 24 Y CA -0.765 57.360 58.100 0.043 0.000 1.175 24 Y CB 0.947 39.418 38.460 0.018 0.000 1.152 24 Y HN 0.023 nan 8.280 nan 0.000 0.511 25 Q N 1.813 121.797 119.800 0.307 0.000 2.416 25 Q HA 0.308 4.654 4.340 0.011 0.000 0.279 25 Q C -0.282 175.866 176.000 0.246 0.000 1.101 25 Q CA -1.005 54.958 55.803 0.266 0.000 0.830 25 Q CB 1.724 30.580 28.738 0.197 0.000 1.402 25 Q HN 0.714 nan 8.270 nan 0.000 0.445 26 N N 0.241 119.046 118.700 0.175 0.000 2.714 26 N HA -0.194 4.553 4.740 0.011 0.000 0.253 26 N C -0.925 174.643 175.510 0.096 0.000 1.024 26 N CA 0.380 53.498 53.050 0.114 0.000 0.726 26 N CB -1.440 37.099 38.487 0.087 0.000 0.908 26 N HN 0.375 nan 8.380 nan 0.000 0.542 27 L N 0.188 121.463 121.223 0.087 0.000 2.455 27 L HA 0.235 4.581 4.340 0.011 0.000 0.272 27 L C 0.936 177.764 176.870 -0.071 0.000 1.174 27 L CA 0.880 55.715 54.840 -0.009 0.000 0.869 27 L CB 1.014 43.032 42.059 -0.068 0.000 1.130 27 L HN 0.297 nan 8.230 nan 0.000 0.474 28 S N 4.406 120.046 115.700 -0.102 0.000 2.614 28 S HA 0.617 5.094 4.470 0.011 0.000 0.275 28 S C -2.760 171.761 174.600 -0.132 0.000 1.161 28 S CA -1.355 56.786 58.200 -0.099 0.000 0.969 28 S CB 1.543 64.719 63.200 -0.040 0.000 1.059 28 S HN 0.240 nan 8.310 nan 0.000 0.482 29 P HA 0.089 nan 4.420 nan 0.000 0.264 29 P C 0.256 177.516 177.300 -0.067 0.000 1.193 29 P CA -0.120 62.901 63.100 -0.132 0.000 0.763 29 P CB 0.761 32.397 31.700 -0.106 0.000 0.810 30 V N 2.009 121.896 119.914 -0.045 0.000 2.788 30 V HA 0.402 4.528 4.120 0.011 0.000 0.241 30 V C 1.115 177.202 176.094 -0.012 0.000 1.083 30 V CA 1.680 63.969 62.300 -0.018 0.000 1.103 30 V CB -0.399 31.421 31.823 -0.004 0.000 0.800 30 V HN 0.936 nan 8.190 nan 0.000 0.476 31 G N -0.567 108.230 108.800 -0.005 0.000 2.291 31 G HA2 0.061 4.027 3.960 0.011 0.000 0.249 31 G HA3 0.061 4.027 3.960 0.011 0.000 0.249 31 G C -0.849 174.056 174.900 0.008 0.000 1.340 31 G CA -0.064 45.035 45.100 -0.001 0.000 1.017 31 G HN 0.099 nan 8.290 nan 0.000 0.470 32 S N -0.219 115.477 115.700 -0.007 0.000 2.584 32 S HA 0.676 5.153 4.470 0.011 0.000 0.273 32 S C 0.676 175.253 174.600 -0.039 0.000 1.311 32 S CA 0.374 58.564 58.200 -0.018 0.000 1.034 32 S CB 1.201 64.381 63.200 -0.032 0.000 0.939 32 S HN 1.453 nan 8.310 nan 0.000 0.513 33 G N 0.106 108.873 108.800 -0.055 0.000 3.042 33 G HA2 0.651 4.617 3.960 0.011 0.000 0.278 33 G HA3 0.651 4.617 3.960 0.011 0.000 0.278 33 G C -0.906 173.887 174.900 -0.177 0.000 1.371 33 G CA -0.875 44.165 45.100 -0.100 0.000 1.009 33 G HN 0.891 nan 8.290 nan 0.000 0.523 34 A N -0.669 121.990 122.820 -0.267 0.000 2.476 34 A HA 0.482 4.809 4.320 0.011 0.000 0.275 34 A C -0.135 177.187 177.584 -0.437 0.000 1.133 34 A CA 0.067 51.788 52.037 -0.527 0.000 0.797 34 A CB -1.022 17.613 19.000 -0.608 0.000 1.081 34 A HN 1.402 nan 8.150 nan 0.000 0.510 35 Y N -0.493 119.735 120.300 -0.121 0.000 4.490 35 Y HA -0.192 4.364 4.550 0.010 0.000 0.233 35 Y C 0.927 176.743 175.900 -0.140 0.000 1.101 35 Y CA 1.087 59.106 58.100 -0.135 0.000 2.010 35 Y CB -1.750 36.607 38.460 -0.172 0.000 1.622 35 Y HN 1.572 nan 8.280 nan 0.000 0.675 36 G N -1.291 107.491 108.800 -0.030 0.000 2.441 36 G HA2 0.564 4.530 3.960 0.011 0.000 0.294 36 G HA3 0.564 4.530 3.960 0.011 0.000 0.294 36 G C -0.898 173.989 174.900 -0.022 0.000 1.393 36 G CA -0.454 44.609 45.100 -0.061 0.000 0.796 36 G HN 0.703 nan 8.290 nan 0.000 0.494 37 S N -1.323 114.397 115.700 0.034 0.000 2.608 37 S HA 0.815 5.292 4.470 0.011 0.000 0.291 37 S C -0.474 174.282 174.600 0.260 0.000 1.146 37 S CA -0.732 57.557 58.200 0.148 0.000 1.043 37 S CB 1.919 65.265 63.200 0.243 0.000 1.037 37 S HN 1.074 nan 8.310 nan 0.000 0.520 38 V N 1.028 121.060 119.914 0.197 0.000 2.604 38 V HA 0.517 4.643 4.120 0.011 0.000 0.305 38 V C -0.398 175.748 176.094 0.086 0.000 1.043 38 V CA -0.677 61.733 62.300 0.184 0.000 0.888 38 V CB 1.307 33.173 31.823 0.071 0.000 0.995 38 V HN 1.158 nan 8.190 nan 0.000 0.429 39 C N 3.288 122.621 119.300 0.054 0.000 2.507 39 C HA 0.853 5.319 4.460 0.011 0.000 0.319 39 C C 0.742 175.719 174.990 -0.022 0.000 1.208 39 C CA -0.774 58.168 59.018 -0.127 0.000 1.619 39 C CB 1.301 28.768 27.740 -0.455 0.000 2.230 39 C HN 1.030 nan 8.230 nan 0.000 0.492 40 A N 2.114 124.920 122.820 -0.022 0.000 2.340 40 A HA 0.842 5.169 4.320 0.011 0.000 0.268 40 A C 0.010 177.623 177.584 0.049 0.000 1.100 40 A CA 0.195 52.249 52.037 0.028 0.000 0.803 40 A CB 0.373 19.393 19.000 0.033 0.000 1.043 40 A HN 1.595 nan 8.150 nan 0.000 0.488 41 A N 0.541 123.425 122.820 0.107 0.000 2.609 41 A HA 0.657 4.983 4.320 0.011 0.000 0.291 41 A C -1.389 176.349 177.584 0.257 0.000 1.096 41 A CA -0.475 51.667 52.037 0.175 0.000 0.684 41 A CB 0.745 19.857 19.000 0.186 0.000 1.282 41 A HN 1.476 nan 8.150 nan 0.000 0.412 42 F N 1.488 121.517 119.950 0.132 0.000 2.411 42 F HA 0.521 5.055 4.527 0.011 0.000 0.352 42 F C -0.217 175.666 175.800 0.138 0.000 1.123 42 F CA -0.708 57.359 58.000 0.112 0.000 1.044 42 F CB 1.169 40.207 39.000 0.063 0.000 1.135 42 F HN 0.537 nan 8.300 nan 0.000 0.461 43 D N 4.209 124.328 120.400 -0.469 0.000 2.393 43 D HA 0.072 4.719 4.640 0.011 0.000 0.232 43 D C 1.299 177.100 176.300 -0.831 0.000 1.192 43 D CA 0.136 53.857 54.000 -0.465 0.000 0.882 43 D CB 1.105 41.783 40.800 -0.203 0.000 1.038 43 D HN 0.690 nan 8.370 nan 0.000 0.499 44 T N 1.120 115.344 114.554 -0.551 0.000 2.962 44 T HA -0.165 4.192 4.350 0.011 0.000 0.270 44 T C 1.652 176.206 174.700 -0.243 0.000 1.088 44 T CA 0.888 62.805 62.100 -0.306 0.000 1.127 44 T CB 0.026 68.870 68.868 -0.039 0.000 0.883 44 T HN 0.352 nan 8.240 nan 0.000 0.493 45 K N 1.226 121.452 120.400 -0.291 0.000 2.116 45 K HA -0.046 4.281 4.320 0.011 0.000 0.203 45 K C 2.287 178.793 176.600 -0.156 0.000 1.052 45 K CA 1.559 57.726 56.287 -0.200 0.000 0.952 45 K CB -0.028 32.341 32.500 -0.218 0.000 0.729 45 K HN 0.592 nan 8.250 nan 0.000 0.446 46 T N -4.628 109.808 114.554 -0.197 0.000 2.971 46 T HA 0.223 4.580 4.350 0.011 0.000 0.252 46 T C 1.213 175.838 174.700 -0.126 0.000 1.022 46 T CA 0.405 62.430 62.100 -0.125 0.000 0.980 46 T CB 0.752 69.566 68.868 -0.090 0.000 1.044 46 T HN 0.282 nan 8.240 nan 0.000 0.501 47 G N 1.598 110.239 108.800 -0.265 0.000 2.148 47 G HA2 -0.209 3.758 3.960 0.011 0.000 0.254 47 G HA3 -0.209 3.758 3.960 0.011 0.000 0.254 47 G C -0.105 174.718 174.900 -0.127 0.000 0.981 47 G CA 0.313 45.294 45.100 -0.200 0.000 0.670 47 G HN 0.642 nan 8.290 nan 0.000 0.528 48 L N 0.242 121.345 121.223 -0.200 0.000 2.334 48 L HA 0.503 4.849 4.340 0.011 0.000 0.277 48 L C 1.219 178.078 176.870 -0.019 0.000 1.075 48 L CA -0.960 53.861 54.840 -0.032 0.000 0.804 48 L CB 0.938 42.995 42.059 -0.003 0.000 1.174 48 L HN 0.068 nan 8.230 nan 0.000 0.438 49 R N 2.253 122.834 120.500 0.135 0.000 2.347 49 R HA 0.373 4.720 4.340 0.011 0.000 0.304 49 R C -0.631 175.742 176.300 0.121 0.000 1.072 49 R CA -0.311 55.893 56.100 0.174 0.000 0.980 49 R CB 1.011 31.424 30.300 0.189 0.000 0.986 49 R HN 0.490 nan 8.270 nan 0.000 0.448 50 V N -0.678 119.302 119.914 0.109 0.000 2.960 50 V HA 0.865 4.992 4.120 0.011 0.000 0.315 50 V C -0.417 175.716 176.094 0.065 0.000 1.087 50 V CA -1.193 61.151 62.300 0.072 0.000 0.982 50 V CB 2.014 33.879 31.823 0.070 0.000 1.039 50 V HN 0.766 nan 8.190 nan 0.000 0.437 51 A N 2.763 125.609 122.820 0.044 0.000 2.271 51 A HA 0.805 5.131 4.320 0.011 0.000 0.317 51 A C -0.528 177.072 177.584 0.027 0.000 1.245 51 A CA -0.599 51.463 52.037 0.042 0.000 0.857 51 A CB 1.066 20.091 19.000 0.042 0.000 1.175 51 A HN 1.293 nan 8.150 nan 0.000 0.512 52 V N 3.241 123.198 119.914 0.073 0.000 2.370 52 V HA 0.372 4.499 4.120 0.011 0.000 0.283 52 V C 0.197 176.437 176.094 0.242 0.000 1.023 52 V CA -0.540 61.835 62.300 0.124 0.000 0.857 52 V CB 1.275 33.227 31.823 0.216 0.000 0.985 52 V HN 0.889 nan 8.190 nan 0.000 0.443 53 K N 4.609 125.052 120.400 0.072 0.000 2.265 53 K HA 0.432 4.759 4.320 0.011 0.000 0.267 53 K C -0.341 176.113 176.600 -0.243 0.000 0.994 53 K CA -0.654 55.637 56.287 0.007 0.000 0.860 53 K CB 1.017 33.481 32.500 -0.061 0.000 1.099 53 K HN 0.629 nan 8.250 nan 0.000 0.448 54 K N 6.372 126.488 120.400 -0.473 0.000 2.253 54 K HA 0.213 4.540 4.320 0.011 0.000 0.277 54 K C -0.564 175.678 176.600 -0.597 0.000 1.053 54 K CA -0.527 55.173 56.287 -0.978 0.000 0.892 54 K CB 0.559 32.035 32.500 -1.707 0.000 1.102 54 K HN 0.625 nan 8.250 nan 0.000 0.469 55 L N 3.656 124.550 121.223 -0.549 0.000 2.453 55 L HA 0.048 4.395 4.340 0.011 0.000 0.272 55 L C 0.436 177.092 176.870 -0.356 0.000 1.182 55 L CA -0.185 54.435 54.840 -0.366 0.000 0.858 55 L CB 0.959 42.807 42.059 -0.353 0.000 1.120 55 L HN 0.714 nan 8.230 nan 0.000 0.474 56 S N 4.239 119.806 115.700 -0.221 0.000 2.465 56 S HA 0.314 4.790 4.470 0.011 0.000 0.279 56 S C 0.335 174.833 174.600 -0.170 0.000 1.201 56 S CA -0.886 57.207 58.200 -0.179 0.000 1.053 56 S CB 1.130 64.276 63.200 -0.089 0.000 0.953 56 S HN 0.641 nan 8.310 nan 0.000 0.488 57 R N 1.703 122.080 120.500 -0.205 0.000 3.092 57 R HA -0.104 4.242 4.340 0.011 0.000 0.245 57 R C -1.964 174.174 176.300 -0.271 0.000 0.881 57 R CA 0.630 56.602 56.100 -0.213 0.000 0.614 57 R CB -1.421 28.765 30.300 -0.190 0.000 1.128 57 R HN 0.674 nan 8.270 nan 0.000 0.483 58 P HA -0.121 nan 4.420 nan 0.000 0.226 58 P C 0.428 177.214 177.300 -0.858 0.000 1.153 58 P CA 1.242 63.901 63.100 -0.735 0.000 0.777 58 P CB 0.117 31.144 31.700 -1.121 0.000 0.794 59 F N -0.226 119.645 119.950 -0.131 0.000 2.835 59 F HA 0.263 4.796 4.527 0.010 0.000 0.342 59 F C 2.014 177.746 175.800 -0.113 0.000 1.202 59 F CA -0.595 57.347 58.000 -0.097 0.000 1.240 59 F CB -0.096 38.832 39.000 -0.119 0.000 1.005 59 F HN -0.140 nan 8.300 nan 0.000 0.507 60 Q N 0.406 120.146 119.800 -0.100 0.000 2.311 60 Q HA 0.051 4.397 4.340 0.011 0.000 0.203 60 Q C 0.635 176.547 176.000 -0.148 0.000 0.954 60 Q CA 0.962 56.653 55.803 -0.186 0.000 0.885 60 Q CB 0.201 28.716 28.738 -0.370 0.000 0.963 60 Q HN 0.347 nan 8.270 nan 0.000 0.471 61 S N -1.765 113.888 115.700 -0.078 0.000 2.656 61 S HA 0.384 4.860 4.470 0.011 0.000 0.273 61 S C 0.526 175.191 174.600 0.108 0.000 1.168 61 S CA -0.887 57.329 58.200 0.027 0.000 0.817 61 S CB 0.321 63.547 63.200 0.045 0.000 1.146 61 S HN 0.133 nan 8.310 nan 0.000 0.475 62 I N 0.972 121.610 120.570 0.113 0.000 2.163 62 I HA -0.157 4.019 4.170 0.011 0.000 0.243 62 I C 1.926 178.051 176.117 0.013 0.000 1.085 62 I CA 1.155 62.537 61.300 0.137 0.000 1.347 62 I CB -0.375 37.724 38.000 0.165 0.000 1.044 62 I HN 0.585 nan 8.210 nan 0.000 0.408 63 I N 0.495 121.075 120.570 0.017 0.000 2.163 63 I HA -0.307 3.869 4.170 0.011 0.000 0.243 63 I C 2.593 178.599 176.117 -0.185 0.000 1.085 63 I CA 2.041 63.288 61.300 -0.087 0.000 1.347 63 I CB -1.779 36.185 38.000 -0.060 0.000 1.044 63 I HN 0.289 nan 8.210 nan 0.000 0.408 64 H N 0.793 119.749 119.070 -0.190 0.000 2.357 64 H HA 0.013 4.576 4.556 0.011 0.000 0.301 64 H C 2.273 177.454 175.328 -0.245 0.000 1.082 64 H CA 1.649 57.544 56.048 -0.254 0.000 1.342 64 H CB -0.335 29.298 29.762 -0.215 0.000 1.389 64 H HN 0.337 nan 8.280 nan 0.000 0.511 65 A N 0.871 123.705 122.820 0.024 0.000 1.902 65 A HA -0.218 4.109 4.320 0.011 0.000 0.217 65 A C 2.186 179.719 177.584 -0.085 0.000 1.181 65 A CA 1.862 53.986 52.037 0.145 0.000 0.623 65 A CB -0.450 18.777 19.000 0.378 0.000 0.818 65 A HN 0.384 nan 8.150 nan 0.000 0.443 66 K N -0.529 119.574 120.400 -0.496 0.000 2.097 66 K HA -0.138 4.189 4.320 0.011 0.000 0.205 66 K C 2.322 178.696 176.600 -0.376 0.000 1.050 66 K CA 1.311 57.062 56.287 -0.893 0.000 0.938 66 K CB -0.178 31.633 32.500 -1.149 0.000 0.718 66 K HN 0.439 nan 8.250 nan 0.000 0.442 67 R N 0.005 120.308 120.500 -0.329 0.000 2.081 67 R HA -0.110 4.236 4.340 0.011 0.000 0.235 67 R C 1.798 177.957 176.300 -0.235 0.000 1.131 67 R CA 2.072 57.980 56.100 -0.321 0.000 0.960 67 R CB -0.294 29.666 30.300 -0.566 0.000 0.856 67 R HN 0.176 nan 8.270 nan 0.000 0.436 68 T N -0.007 114.417 114.554 -0.217 0.000 2.737 68 T HA -0.187 4.170 4.350 0.011 0.000 0.265 68 T C 1.336 176.030 174.700 -0.011 0.000 1.038 68 T CA 1.499 63.505 62.100 -0.157 0.000 1.144 68 T CB -0.485 68.211 68.868 -0.286 0.000 0.866 68 T HN 0.363 nan 8.240 nan 0.000 0.434 69 Y N 2.308 122.568 120.300 -0.067 0.000 2.145 69 Y HA -0.134 4.423 4.550 0.011 0.000 0.286 69 Y C 2.669 178.474 175.900 -0.158 0.000 1.145 69 Y CA 1.529 59.595 58.100 -0.057 0.000 1.148 69 Y CB -0.323 38.124 38.460 -0.023 0.000 0.981 69 Y HN -0.014 nan 8.280 nan 0.000 0.507 70 R N 0.447 120.851 120.500 -0.160 0.000 2.094 70 R HA -0.265 4.081 4.340 0.011 0.000 0.239 70 R C 2.389 178.660 176.300 -0.049 0.000 1.137 70 R CA 2.238 58.314 56.100 -0.039 0.000 0.943 70 R CB -0.564 29.830 30.300 0.157 0.000 0.850 70 R HN 0.571 nan 8.270 nan 0.000 0.433 71 E N -0.021 120.143 120.200 -0.060 0.000 2.077 71 E HA -0.217 4.139 4.350 0.011 0.000 0.193 71 E C 2.029 178.586 176.600 -0.071 0.000 0.989 71 E CA 1.218 57.580 56.400 -0.064 0.000 0.800 71 E CB -0.092 29.573 29.700 -0.058 0.000 0.746 71 E HN 0.289 nan 8.360 nan 0.000 0.452 72 L N 1.280 122.448 121.223 -0.091 0.000 2.046 72 L HA -0.156 4.191 4.340 0.011 0.000 0.208 72 L C 2.264 179.099 176.870 -0.058 0.000 1.077 72 L CA 1.643 56.442 54.840 -0.067 0.000 0.747 72 L CB -0.412 41.627 42.059 -0.034 0.000 0.896 72 L HN 0.032 nan 8.230 nan 0.000 0.432 73 R N -0.407 119.981 120.500 -0.187 0.000 2.073 73 R HA -0.116 4.231 4.340 0.011 0.000 0.234 73 R C 2.309 178.719 176.300 0.183 0.000 1.134 73 R CA 1.747 57.799 56.100 -0.080 0.000 0.952 73 R CB -1.049 29.050 30.300 -0.335 0.000 0.850 73 R HN 0.418 nan 8.270 nan 0.000 0.433 74 L N 0.511 121.818 121.223 0.139 0.000 2.017 74 L HA -0.182 4.164 4.340 0.011 0.000 0.208 74 L C 2.540 179.563 176.870 0.254 0.000 1.073 74 L CA 1.235 56.161 54.840 0.142 0.000 0.745 74 L CB -0.486 41.659 42.059 0.142 0.000 0.894 74 L HN 0.124 nan 8.230 nan 0.000 0.432 75 L N -0.600 120.727 121.223 0.172 0.000 2.093 75 L HA -0.211 4.136 4.340 0.011 0.000 0.208 75 L C 2.596 179.600 176.870 0.224 0.000 1.085 75 L CA 1.264 56.221 54.840 0.194 0.000 0.755 75 L CB -0.438 41.658 42.059 0.063 0.000 0.904 75 L HN 0.202 nan 8.230 nan 0.000 0.435 76 K N -1.054 119.476 120.400 0.216 0.000 2.147 76 K HA -0.219 4.108 4.320 0.011 0.000 0.205 76 K C 2.044 178.806 176.600 0.270 0.000 1.049 76 K CA 1.248 57.698 56.287 0.272 0.000 0.936 76 K CB -0.134 32.522 32.500 0.261 0.000 0.722 76 K HN 0.286 nan 8.250 nan 0.000 0.446 77 H N -0.158 119.024 119.070 0.186 0.000 2.403 77 H HA 0.103 4.665 4.556 0.011 0.000 0.298 77 H C 0.189 175.626 175.328 0.182 0.000 1.059 77 H CA 0.658 56.809 56.048 0.173 0.000 1.363 77 H CB 0.319 30.161 29.762 0.133 0.000 1.410 77 H HN -0.094 nan 8.280 nan 0.000 0.528 78 M N 1.971 121.711 119.600 0.234 0.000 2.220 78 M HA 0.124 4.610 4.480 0.011 0.000 0.343 78 M C -0.661 175.718 176.300 0.131 0.000 1.470 78 M CA 0.676 56.111 55.300 0.224 0.000 1.161 78 M CB 0.372 33.065 32.600 0.155 0.000 1.737 78 M HN 0.168 nan 8.290 nan 0.000 0.464 79 K N 3.101 123.551 120.400 0.082 0.000 2.624 79 K HA 0.402 4.729 4.320 0.011 0.000 0.200 79 K C -1.139 175.300 176.600 -0.269 0.000 1.036 79 K CA -0.345 55.922 56.287 -0.032 0.000 1.029 79 K CB 1.127 33.639 32.500 0.019 0.000 1.317 79 K HN 0.626 nan 8.250 nan 0.000 0.555 80 H N -0.383 118.407 119.070 -0.467 0.000 3.038 80 H HA 0.120 4.681 4.556 0.010 0.000 0.362 80 H C 0.232 175.366 175.328 -0.324 0.000 1.167 80 H CA -0.456 55.228 56.048 -0.607 0.000 1.197 80 H CB 1.532 30.559 29.762 -1.226 0.000 1.840 80 H HN 0.352 nan 8.280 nan 0.000 0.540 81 E N 1.949 121.837 120.200 -0.520 0.000 2.160 81 E HA -0.183 4.174 4.350 0.011 0.000 0.195 81 E C 0.228 176.764 176.600 -0.107 0.000 0.991 81 E CA 1.485 57.718 56.400 -0.277 0.000 0.810 81 E CB 0.050 29.566 29.700 -0.307 0.000 0.742 81 E HN 0.561 nan 8.360 nan 0.000 0.466 82 N N -0.333 118.431 118.700 0.107 0.000 2.251 82 N HA 0.086 4.833 4.740 0.011 0.000 0.217 82 N C -1.295 174.218 175.510 0.005 0.000 1.124 82 N CA -0.212 52.869 53.050 0.051 0.000 0.843 82 N CB 1.291 39.789 38.487 0.019 0.000 1.024 82 N HN -0.160 nan 8.380 nan 0.000 0.501 83 V N 1.369 121.291 119.914 0.013 0.000 2.638 83 V HA 0.288 4.414 4.120 0.011 0.000 0.306 83 V C -0.134 176.023 176.094 0.105 0.000 1.052 83 V CA -0.980 61.312 62.300 -0.013 0.000 0.885 83 V CB 2.190 33.894 31.823 -0.198 0.000 0.999 83 V HN 0.109 nan 8.190 nan 0.000 0.424 84 I N 4.112 124.829 120.570 0.245 0.000 2.742 84 I HA 0.230 4.406 4.170 0.011 0.000 0.287 84 I C 1.032 177.331 176.117 0.303 0.000 1.186 84 I CA 1.164 62.620 61.300 0.260 0.000 1.417 84 I CB 0.354 38.486 38.000 0.221 0.000 1.377 84 I HN 0.820 nan 8.210 nan 0.000 0.556 85 G N 6.420 115.359 108.800 0.231 0.000 3.013 85 G HA2 0.592 4.558 3.960 0.011 0.000 0.278 85 G HA3 0.592 4.558 3.960 0.011 0.000 0.278 85 G C -1.343 173.657 174.900 0.167 0.000 1.353 85 G CA -0.598 44.630 45.100 0.213 0.000 1.043 85 G HN 0.387 nan 8.290 nan 0.000 0.523 86 L N 0.703 122.032 121.223 0.177 0.000 2.276 86 L HA 0.456 4.802 4.340 0.011 0.000 0.286 86 L C 0.976 177.970 176.870 0.206 0.000 1.024 86 L CA -0.380 54.538 54.840 0.129 0.000 0.826 86 L CB 1.056 43.186 42.059 0.119 0.000 1.211 86 L HN 0.515 nan 8.230 nan 0.000 0.422 87 L N 2.437 123.714 121.223 0.090 0.000 2.179 87 L HA 0.167 4.513 4.340 0.011 0.000 0.208 87 L C 0.036 177.053 176.870 0.245 0.000 1.096 87 L CA 0.690 55.610 54.840 0.133 0.000 0.779 87 L CB 0.000 42.042 42.059 -0.028 0.000 0.922 87 L HN 0.640 nan 8.230 nan 0.000 0.443 88 D N -2.091 118.302 120.400 -0.011 0.000 2.663 88 D HA 0.392 5.039 4.640 0.011 0.000 0.233 88 D C -1.655 174.376 176.300 -0.447 0.000 1.240 88 D CA -0.228 53.667 54.000 -0.175 0.000 0.774 88 D CB 2.531 43.476 40.800 0.241 0.000 1.443 88 D HN -0.287 nan 8.370 nan 0.000 0.441 89 V N 3.134 122.716 119.914 -0.554 0.000 2.733 89 V HA 0.896 5.022 4.120 0.011 0.000 0.306 89 V C -1.655 174.437 176.094 -0.003 0.000 1.084 89 V CA -0.485 61.608 62.300 -0.345 0.000 0.905 89 V CB 1.213 32.784 31.823 -0.419 0.000 1.010 89 V HN 0.533 nan 8.190 nan 0.000 0.424 90 F N 2.625 122.620 119.950 0.074 0.000 2.662 90 F HA 0.908 5.441 4.527 0.010 0.000 0.312 90 F C -0.745 175.256 175.800 0.335 0.000 1.113 90 F CA -0.653 57.468 58.000 0.201 0.000 0.951 90 F CB 1.823 40.959 39.000 0.227 0.000 1.344 90 F HN 0.553 nan 8.300 nan 0.000 0.462 91 T N 1.471 116.398 114.554 0.622 0.000 2.912 91 T HA 0.484 4.841 4.350 0.011 0.000 0.299 91 T C -2.315 172.545 174.700 0.266 0.000 1.052 91 T CA -1.879 60.543 62.100 0.537 0.000 0.996 91 T CB 1.943 71.168 68.868 0.596 0.000 1.070 91 T HN 0.561 nan 8.240 nan 0.000 0.465 92 P HA 0.161 nan 4.420 nan 0.000 0.230 92 P C 0.404 177.519 177.300 -0.309 0.000 1.158 92 P CA 0.093 62.781 63.100 -0.688 0.000 0.769 92 P CB -0.188 31.279 31.700 -0.387 0.000 0.807 93 A N 0.895 123.725 122.820 0.017 0.000 2.511 93 A HA 0.067 4.393 4.320 0.011 0.000 0.242 93 A C 1.311 178.943 177.584 0.081 0.000 1.069 93 A CA -0.027 52.069 52.037 0.097 0.000 0.763 93 A CB -0.054 19.119 19.000 0.288 0.000 1.001 93 A HN 0.070 nan 8.150 nan 0.000 0.498 94 R N 0.655 121.182 120.500 0.046 0.000 2.280 94 R HA 0.114 4.461 4.340 0.011 0.000 0.195 94 R C 0.239 176.590 176.300 0.086 0.000 0.935 94 R CA 0.932 57.067 56.100 0.059 0.000 1.033 94 R CB 0.100 30.416 30.300 0.026 0.000 0.964 94 R HN 0.863 nan 8.270 nan 0.000 0.489 95 S N -1.450 114.272 115.700 0.037 0.000 2.625 95 S HA 0.144 4.621 4.470 0.011 0.000 0.271 95 S C 0.271 174.648 174.600 -0.373 0.000 1.161 95 S CA -0.917 57.242 58.200 -0.069 0.000 0.820 95 S CB 1.205 64.371 63.200 -0.056 0.000 1.137 95 S HN -0.017 nan 8.310 nan 0.000 0.470 96 L N 1.544 122.357 121.223 -0.683 0.000 2.079 96 L HA -0.034 4.313 4.340 0.011 0.000 0.210 96 L C 2.505 179.186 176.870 -0.315 0.000 1.081 96 L CA 2.319 56.663 54.840 -0.827 0.000 0.752 96 L CB -1.014 40.675 42.059 -0.617 0.000 0.896 96 L HN 0.861 nan 8.230 nan 0.000 0.433 97 E N -0.387 119.694 120.200 -0.198 0.000 2.204 97 E HA -0.230 4.127 4.350 0.011 0.000 0.194 97 E C 1.708 178.265 176.600 -0.071 0.000 0.989 97 E CA 1.452 57.785 56.400 -0.112 0.000 0.824 97 E CB -0.504 29.147 29.700 -0.082 0.000 0.756 97 E HN 0.697 nan 8.360 nan 0.000 0.477 98 E N 0.006 120.175 120.200 -0.052 0.000 2.442 98 E HA 0.028 4.385 4.350 0.011 0.000 0.195 98 E C -0.182 176.455 176.600 0.061 0.000 1.030 98 E CA -0.440 55.958 56.400 -0.003 0.000 0.869 98 E CB -0.044 29.659 29.700 0.006 0.000 0.857 98 E HN 0.054 nan 8.360 nan 0.000 0.505 99 F N 1.908 121.769 119.950 -0.148 0.000 2.519 99 F HA 0.078 4.612 4.527 0.011 0.000 0.375 99 F C 0.743 176.534 175.800 -0.015 0.000 1.084 99 F CA 0.096 58.045 58.000 -0.086 0.000 1.147 99 F CB 0.275 39.135 39.000 -0.233 0.000 1.088 99 F HN -0.206 nan 8.300 nan 0.000 0.555 100 N N 2.233 120.814 118.700 -0.197 0.000 2.008 100 N HA 0.071 4.818 4.740 0.011 0.000 0.228 100 N C -1.480 173.932 175.510 -0.164 0.000 1.375 100 N CA 0.009 52.962 53.050 -0.161 0.000 0.856 100 N CB 0.483 38.932 38.487 -0.063 0.000 1.096 100 N HN 0.428 nan 8.380 nan 0.000 0.489 101 D N -0.110 120.194 120.400 -0.159 0.000 2.619 101 D HA 0.438 5.085 4.640 0.011 0.000 0.241 101 D C -1.027 175.229 176.300 -0.074 0.000 1.087 101 D CA -0.322 53.572 54.000 -0.177 0.000 0.851 101 D CB 2.844 43.583 40.800 -0.102 0.000 1.474 101 D HN -0.257 nan 8.370 nan 0.000 0.478 102 V N 2.410 122.158 119.914 -0.278 0.000 2.577 102 V HA 0.374 4.501 4.120 0.011 0.000 0.303 102 V C -1.224 174.589 176.094 -0.469 0.000 1.042 102 V CA -0.738 61.468 62.300 -0.155 0.000 0.872 102 V CB 1.311 33.072 31.823 -0.103 0.000 0.998 102 V HN 0.403 nan 8.190 nan 0.000 0.423 103 Y N 4.718 124.728 120.300 -0.484 0.000 2.364 103 Y HA 0.731 5.288 4.550 0.010 0.000 0.340 103 Y C -0.133 175.362 175.900 -0.674 0.000 0.975 103 Y CA -0.777 56.880 58.100 -0.738 0.000 1.089 103 Y CB 1.805 39.443 38.460 -1.370 0.000 1.192 103 Y HN 0.438 nan 8.280 nan 0.000 0.454 104 L N 4.138 125.171 121.223 -0.317 0.000 2.341 104 L HA 0.771 5.118 4.340 0.011 0.000 0.278 104 L C -0.977 175.787 176.870 -0.178 0.000 1.005 104 L CA -1.077 53.617 54.840 -0.243 0.000 0.818 104 L CB 1.696 43.646 42.059 -0.182 0.000 1.259 104 L HN 0.295 nan 8.230 nan 0.000 0.418 105 V N 1.568 121.388 119.914 -0.156 0.000 2.487 105 V HA 0.676 4.803 4.120 0.011 0.000 0.298 105 V C -0.056 175.999 176.094 -0.064 0.000 1.028 105 V CA -0.304 61.937 62.300 -0.099 0.000 0.860 105 V CB 1.801 33.578 31.823 -0.076 0.000 0.991 105 V HN 0.864 nan 8.190 nan 0.000 0.427 106 T N 1.786 116.312 114.554 -0.047 0.000 2.696 106 T HA 0.504 4.860 4.350 0.011 0.000 0.291 106 T C -0.747 173.917 174.700 -0.060 0.000 1.095 106 T CA -0.585 61.488 62.100 -0.044 0.000 1.026 106 T CB 1.079 69.969 68.868 0.037 0.000 1.390 106 T HN 0.785 nan 8.240 nan 0.000 0.513 107 H N 0.836 119.938 119.070 0.054 0.000 2.928 107 H HA 0.321 4.883 4.556 0.010 0.000 0.338 107 H C -0.011 175.344 175.328 0.045 0.000 1.047 107 H CA -0.145 55.934 56.048 0.052 0.000 1.435 107 H CB 0.255 30.044 29.762 0.045 0.000 1.428 107 H HN 0.207 nan 8.280 nan 0.000 0.590 108 L N 4.152 125.472 121.223 0.161 0.000 2.361 108 L HA 0.130 4.477 4.340 0.011 0.000 0.278 108 L C -0.697 176.237 176.870 0.107 0.000 1.113 108 L CA 0.057 54.964 54.840 0.113 0.000 0.849 108 L CB -0.006 42.113 42.059 0.100 0.000 1.155 108 L HN 0.564 nan 8.230 nan 0.000 0.452 109 M N 3.405 123.051 119.600 0.077 0.000 2.528 109 M HA 0.351 4.838 4.480 0.011 0.000 0.318 109 M C 1.327 177.650 176.300 0.038 0.000 1.195 109 M CA -0.161 55.170 55.300 0.053 0.000 1.000 109 M CB 0.920 33.543 32.600 0.037 0.000 1.615 109 M HN 0.667 nan 8.290 nan 0.000 0.469 110 G N 1.096 109.914 108.800 0.029 0.000 2.404 110 G HA2 0.283 4.249 3.960 0.011 0.000 0.215 110 G HA3 0.283 4.249 3.960 0.011 0.000 0.215 110 G C 0.223 175.131 174.900 0.013 0.000 1.174 110 G CA 0.919 46.033 45.100 0.023 0.000 0.780 110 G HN 0.849 nan 8.290 nan 0.000 0.537 111 A N -0.434 122.390 122.820 0.005 0.000 2.601 111 A HA 0.550 4.877 4.320 0.011 0.000 0.291 111 A C -1.561 176.016 177.584 -0.012 0.000 1.075 111 A CA -0.139 51.896 52.037 -0.003 0.000 0.671 111 A CB 0.798 19.796 19.000 -0.004 0.000 1.277 111 A HN 0.291 nan 8.150 nan 0.000 0.417 112 D N -0.108 120.280 120.400 -0.019 0.000 2.354 112 D HA 0.351 4.998 4.640 0.011 0.000 0.247 112 D C 0.897 177.175 176.300 -0.036 0.000 1.138 112 D CA -0.582 53.400 54.000 -0.032 0.000 0.958 112 D CB 0.574 41.350 40.800 -0.039 0.000 1.144 112 D HN 0.339 nan 8.370 nan 0.000 0.458 113 L N 1.288 122.480 121.223 -0.052 0.000 2.083 113 L HA -0.131 4.216 4.340 0.011 0.000 0.209 113 L C 1.745 178.592 176.870 -0.039 0.000 1.083 113 L CA 1.856 56.665 54.840 -0.052 0.000 0.752 113 L CB -1.379 40.636 42.059 -0.074 0.000 0.899 113 L HN 0.672 nan 8.230 nan 0.000 0.433 114 N N -0.096 118.578 118.700 -0.043 0.000 2.069 114 N HA -0.251 4.496 4.740 0.011 0.000 0.191 114 N C 1.611 177.120 175.510 -0.002 0.000 1.031 114 N CA 2.235 55.275 53.050 -0.017 0.000 0.852 114 N CB -0.313 38.162 38.487 -0.021 0.000 1.018 114 N HN 0.537 nan 8.380 nan 0.000 0.423 115 N N -0.884 117.811 118.700 -0.009 0.000 2.309 115 N HA -0.015 4.731 4.740 0.011 0.000 0.182 115 N C 1.442 176.950 175.510 -0.004 0.000 1.018 115 N CA 0.919 53.967 53.050 -0.003 0.000 0.876 115 N CB 0.050 38.533 38.487 -0.006 0.000 0.972 115 N HN 0.345 nan 8.380 nan 0.000 0.434 116 I N -0.106 120.457 120.570 -0.011 0.000 2.339 116 I HA -0.113 4.064 4.170 0.011 0.000 0.245 116 I C 1.978 178.086 176.117 -0.015 0.000 1.096 116 I CA 0.755 62.045 61.300 -0.016 0.000 1.408 116 I CB -0.066 37.918 38.000 -0.026 0.000 1.092 116 I HN 0.073 nan 8.210 nan 0.000 0.423 117 V N -0.743 119.165 119.914 -0.010 0.000 3.660 117 V HA 0.105 4.232 4.120 0.011 0.000 0.276 117 V C 0.962 177.064 176.094 0.014 0.000 1.317 117 V CA -0.439 61.858 62.300 -0.004 0.000 1.097 117 V CB -1.076 30.744 31.823 -0.004 0.000 0.863 117 V HN 0.331 nan 8.190 nan 0.000 0.438 118 K N 0.177 120.591 120.400 0.022 0.000 2.491 118 K HA 0.092 4.418 4.320 0.011 0.000 0.279 118 K C 0.575 177.195 176.600 0.033 0.000 1.026 118 K CA 0.433 56.744 56.287 0.040 0.000 1.070 118 K CB -0.179 32.350 32.500 0.049 0.000 0.887 118 K HN 0.380 nan 8.250 nan 0.000 0.481 119 C N 0.900 120.222 119.300 0.037 0.000 4.473 119 C HA -0.170 4.297 4.460 0.011 0.000 0.272 119 C C -0.116 174.885 174.990 0.018 0.000 1.434 119 C CA 0.802 59.836 59.018 0.027 0.000 1.761 119 C CB -2.847 24.910 27.740 0.028 0.000 1.564 119 C HN 0.926 nan 8.230 nan 0.000 0.725 120 Q N 0.028 119.838 119.800 0.018 0.000 2.337 120 Q HA 0.467 4.813 4.340 0.011 0.000 0.266 120 Q C -0.261 175.749 176.000 0.018 0.000 1.023 120 Q CA -0.373 55.438 55.803 0.014 0.000 0.829 120 Q CB 1.963 30.705 28.738 0.007 0.000 1.306 120 Q HN 0.454 nan 8.270 nan 0.000 0.449 121 K N 2.913 123.326 120.400 0.021 0.000 2.276 121 K HA 0.268 4.594 4.320 0.011 0.000 0.285 121 K C -1.027 175.597 176.600 0.040 0.000 1.062 121 K CA -0.422 55.884 56.287 0.031 0.000 0.918 121 K CB 0.469 32.987 32.500 0.030 0.000 1.055 121 K HN 0.362 nan 8.250 nan 0.000 0.477 122 L N 3.140 124.395 121.223 0.053 0.000 2.379 122 L HA 0.266 4.612 4.340 0.011 0.000 0.269 122 L C 0.590 177.532 176.870 0.119 0.000 1.084 122 L CA -0.137 54.751 54.840 0.080 0.000 0.802 122 L CB 1.385 43.495 42.059 0.086 0.000 1.175 122 L HN 0.799 nan 8.230 nan 0.000 0.448 123 T N -2.738 111.920 114.554 0.174 0.000 2.900 123 T HA 0.050 4.407 4.350 0.011 0.000 0.307 123 T C 0.832 175.627 174.700 0.159 0.000 1.065 123 T CA -0.341 61.855 62.100 0.159 0.000 1.105 123 T CB 0.518 69.488 68.868 0.170 0.000 0.979 123 T HN 0.655 nan 8.240 nan 0.000 0.544 124 D N 0.555 121.028 120.400 0.121 0.000 2.149 124 D HA -0.164 4.482 4.640 0.011 0.000 0.198 124 D C 1.621 177.992 176.300 0.119 0.000 0.990 124 D CA 1.555 55.640 54.000 0.142 0.000 0.839 124 D CB -0.279 40.600 40.800 0.131 0.000 0.948 124 D HN 0.819 nan 8.370 nan 0.000 0.460 125 D N -1.328 119.108 120.400 0.060 0.000 2.117 125 D HA -0.188 4.458 4.640 0.011 0.000 0.197 125 D C 1.869 178.216 176.300 0.078 0.000 0.987 125 D CA 1.132 55.149 54.000 0.027 0.000 0.829 125 D CB -0.061 40.693 40.800 -0.076 0.000 0.961 125 D HN 0.315 nan 8.370 nan 0.000 0.460 126 H N -0.499 118.655 119.070 0.140 0.000 2.353 126 H HA -0.048 4.514 4.556 0.011 0.000 0.300 126 H C 2.329 177.755 175.328 0.162 0.000 1.090 126 H CA 1.240 57.385 56.048 0.162 0.000 1.327 126 H CB -0.323 29.509 29.762 0.117 0.000 1.383 126 H HN 0.114 nan 8.280 nan 0.000 0.508 127 V N 1.311 121.386 119.914 0.268 0.000 2.287 127 V HA -0.281 3.845 4.120 0.011 0.000 0.248 127 V C 2.499 178.751 176.094 0.263 0.000 1.053 127 V CA 1.741 64.181 62.300 0.233 0.000 1.027 127 V CB -0.592 31.371 31.823 0.233 0.000 0.646 127 V HN 0.396 nan 8.190 nan 0.000 0.447 128 Q N -1.054 118.866 119.800 0.200 0.000 2.045 128 Q HA -0.270 4.077 4.340 0.011 0.000 0.206 128 Q C 2.200 178.342 176.000 0.236 0.000 0.991 128 Q CA 2.399 58.282 55.803 0.135 0.000 0.851 128 Q CB -0.358 28.379 28.738 -0.001 0.000 0.911 128 Q HN 0.635 nan 8.270 nan 0.000 0.418 129 F N 0.928 120.804 119.950 -0.123 0.000 2.146 129 F HA -0.146 4.387 4.527 0.010 0.000 0.298 129 F C 1.782 177.500 175.800 -0.137 0.000 1.096 129 F CA 1.189 58.923 58.000 -0.443 0.000 1.275 129 F CB -0.294 38.498 39.000 -0.347 0.000 1.008 129 F HN -0.026 nan 8.300 nan 0.000 0.480 130 L N -0.384 120.780 121.223 -0.098 0.000 2.027 130 L HA -0.242 4.104 4.340 0.011 0.000 0.206 130 L C 2.456 179.248 176.870 -0.131 0.000 1.074 130 L CA 0.792 55.522 54.840 -0.184 0.000 0.745 130 L CB -0.705 41.330 42.059 -0.041 0.000 0.898 130 L HN 0.087 nan 8.230 nan 0.000 0.433 131 I N -0.985 119.610 120.570 0.040 0.000 2.315 131 I HA -0.306 3.871 4.170 0.011 0.000 0.248 131 I C 2.496 178.550 176.117 -0.105 0.000 1.117 131 I CA 1.487 62.833 61.300 0.076 0.000 1.404 131 I CB -1.234 36.961 38.000 0.324 0.000 1.071 131 I HN 0.266 nan 8.210 nan 0.000 0.419 132 Y N 2.292 122.427 120.300 -0.274 0.000 2.114 132 Y HA -0.305 4.251 4.550 0.009 0.000 0.282 132 Y C 2.734 178.387 175.900 -0.410 0.000 1.165 132 Y CA 2.025 59.759 58.100 -0.610 0.000 1.148 132 Y CB -0.382 37.831 38.460 -0.413 0.000 0.972 132 Y HN 0.239 nan 8.280 nan 0.000 0.504 133 Q N -0.114 119.435 119.800 -0.417 0.000 2.084 133 Q HA -0.162 4.185 4.340 0.011 0.000 0.202 133 Q C 2.348 178.131 176.000 -0.362 0.000 0.978 133 Q CA 2.052 57.600 55.803 -0.426 0.000 0.844 133 Q CB -0.218 28.262 28.738 -0.430 0.000 0.898 133 Q HN 0.574 nan 8.270 nan 0.000 0.426 134 I N 0.623 121.012 120.570 -0.301 0.000 2.163 134 I HA -0.318 3.858 4.170 0.011 0.000 0.243 134 I C 2.166 178.113 176.117 -0.284 0.000 1.085 134 I CA 1.231 62.385 61.300 -0.244 0.000 1.347 134 I CB -0.289 37.605 38.000 -0.178 0.000 1.044 134 I HN 0.195 nan 8.210 nan 0.000 0.408 135 L N 0.056 121.077 121.223 -0.337 0.000 2.093 135 L HA -0.186 4.160 4.340 0.011 0.000 0.208 135 L C 2.767 179.410 176.870 -0.378 0.000 1.085 135 L CA 1.156 55.794 54.840 -0.337 0.000 0.755 135 L CB -0.528 41.309 42.059 -0.370 0.000 0.904 135 L HN 0.207 nan 8.230 nan 0.000 0.435 136 R N 0.223 120.421 120.500 -0.503 0.000 2.073 136 R HA -0.141 4.206 4.340 0.011 0.000 0.234 136 R C 2.280 178.378 176.300 -0.336 0.000 1.134 136 R CA 1.555 57.414 56.100 -0.401 0.000 0.952 136 R CB -0.496 29.510 30.300 -0.491 0.000 0.850 136 R HN 0.370 nan 8.270 nan 0.000 0.433 137 G N 0.769 109.349 108.800 -0.367 0.000 2.418 137 G HA2 -0.222 3.745 3.960 0.011 0.000 0.217 137 G HA3 -0.222 3.745 3.960 0.011 0.000 0.217 137 G C 1.450 176.092 174.900 -0.429 0.000 1.158 137 G CA 0.570 45.365 45.100 -0.508 0.000 0.771 137 G HN 0.233 nan 8.290 nan 0.000 0.545 138 L N 0.071 121.068 121.223 -0.377 0.000 2.093 138 L HA -0.028 4.319 4.340 0.011 0.000 0.208 138 L C 2.826 179.402 176.870 -0.490 0.000 1.085 138 L CA 1.302 55.846 54.840 -0.493 0.000 0.755 138 L CB -0.320 41.443 42.059 -0.493 0.000 0.904 138 L HN 0.228 nan 8.230 nan 0.000 0.435 139 K N -0.187 120.039 120.400 -0.290 0.000 2.044 139 K HA -0.288 4.038 4.320 0.011 0.000 0.210 139 K C 2.280 178.818 176.600 -0.103 0.000 1.049 139 K CA 1.999 58.204 56.287 -0.136 0.000 0.927 139 K CB -0.330 32.125 32.500 -0.076 0.000 0.713 139 K HN 0.166 nan 8.250 nan 0.000 0.443 140 Y N 1.376 121.492 120.300 -0.306 0.000 2.114 140 Y HA -0.219 4.336 4.550 0.008 0.000 0.284 140 Y C 1.978 177.746 175.900 -0.221 0.000 1.143 140 Y CA 1.941 59.872 58.100 -0.282 0.000 1.135 140 Y CB -0.226 37.895 38.460 -0.566 0.000 0.980 140 Y HN 0.020 nan 8.280 nan 0.000 0.499 141 I N -0.399 120.064 120.570 -0.179 0.000 2.163 141 I HA -0.407 3.769 4.170 0.011 0.000 0.243 141 I C 2.268 178.340 176.117 -0.074 0.000 1.085 141 I CA 2.043 63.219 61.300 -0.206 0.000 1.347 141 I CB -0.667 37.184 38.000 -0.247 0.000 1.044 141 I HN 0.375 nan 8.210 nan 0.000 0.408 142 H N -0.162 118.844 119.070 -0.106 0.000 2.421 142 H HA -0.124 4.438 4.556 0.010 0.000 0.298 142 H C 2.488 177.774 175.328 -0.070 0.000 1.087 142 H CA 1.169 57.182 56.048 -0.059 0.000 1.330 142 H CB 0.040 29.787 29.762 -0.024 0.000 1.388 142 H HN 0.400 nan 8.280 nan 0.000 0.526 143 S N 0.580 116.285 115.700 0.008 0.000 2.474 143 S HA -0.026 4.451 4.470 0.011 0.000 0.235 143 S C 1.984 176.551 174.600 -0.055 0.000 0.997 143 S CA 0.595 58.773 58.200 -0.036 0.000 0.949 143 S CB 0.065 63.217 63.200 -0.080 0.000 0.766 143 S HN 0.403 nan 8.310 nan 0.000 0.517 144 A N 0.902 123.668 122.820 -0.089 0.000 2.307 144 A HA 0.313 4.639 4.320 0.011 0.000 0.218 144 A C 0.383 177.985 177.584 0.029 0.000 1.228 144 A CA 0.209 52.225 52.037 -0.036 0.000 0.857 144 A CB -0.370 18.568 19.000 -0.103 0.000 0.897 144 A HN 0.346 nan 8.150 nan 0.000 0.495 145 D N -0.863 119.553 120.400 0.027 0.000 2.772 145 D HA -0.157 4.490 4.640 0.011 0.000 0.233 145 D C -0.278 176.058 176.300 0.060 0.000 1.143 145 D CA 1.111 55.134 54.000 0.038 0.000 0.700 145 D CB -1.593 39.227 40.800 0.034 0.000 1.076 145 D HN 0.587 nan 8.370 nan 0.000 0.430 146 I N 0.361 120.961 120.570 0.050 0.000 2.412 146 I HA 0.403 4.580 4.170 0.011 0.000 0.296 146 I C 0.805 177.010 176.117 0.147 0.000 0.987 146 I CA -0.838 60.498 61.300 0.059 0.000 1.180 146 I CB 1.500 39.465 38.000 -0.058 0.000 1.340 146 I HN -0.158 nan 8.210 nan 0.000 0.455 147 I N 4.414 125.077 120.570 0.156 0.000 2.474 147 I HA 0.225 4.402 4.170 0.011 0.000 0.294 147 I C 1.069 177.336 176.117 0.249 0.000 1.005 147 I CA -0.645 60.790 61.300 0.224 0.000 1.113 147 I CB 1.786 39.902 38.000 0.194 0.000 1.289 147 I HN 0.661 nan 8.210 nan 0.000 0.436 148 H N 6.050 125.252 119.070 0.220 0.000 2.276 148 H HA -0.031 4.531 4.556 0.010 0.000 0.301 148 H C 1.056 176.467 175.328 0.139 0.000 1.073 148 H CA 2.262 58.424 56.048 0.190 0.000 1.311 148 H CB 0.437 30.292 29.762 0.155 0.000 1.379 148 H HN 0.664 nan 8.280 nan 0.000 0.494 149 R N -1.222 119.478 120.500 0.334 0.000 3.590 149 R HA -0.186 4.160 4.340 0.011 0.000 0.463 149 R C -0.094 176.307 176.300 0.168 0.000 0.657 149 R CA 1.430 57.638 56.100 0.180 0.000 1.512 149 R CB -1.489 28.897 30.300 0.143 0.000 2.154 149 R HN 0.372 nan 8.270 nan 0.000 0.409 150 D N -0.013 120.610 120.400 0.373 0.000 2.865 150 D HA 0.189 4.836 4.640 0.011 0.000 0.347 150 D C -1.090 175.277 176.300 0.112 0.000 1.498 150 D CA -0.421 53.718 54.000 0.232 0.000 0.787 150 D CB 0.474 41.380 40.800 0.178 0.000 1.190 150 D HN 0.049 nan 8.370 nan 0.000 0.445 151 L N 2.182 123.334 121.223 -0.118 0.000 2.410 151 L HA 0.335 4.682 4.340 0.011 0.000 0.273 151 L C -0.065 176.659 176.870 -0.244 0.000 1.144 151 L CA 0.749 55.324 54.840 -0.443 0.000 0.863 151 L CB -0.050 41.765 42.059 -0.408 0.000 1.140 151 L HN 0.156 nan 8.230 nan 0.000 0.463 152 K N 3.063 123.262 120.400 -0.335 0.000 2.579 152 K HA 0.500 4.827 4.320 0.011 0.000 0.284 152 K C -2.753 173.576 176.600 -0.453 0.000 0.990 152 K CA -1.629 54.326 56.287 -0.554 0.000 0.880 152 K CB 0.822 33.042 32.500 -0.465 0.000 1.488 152 K HN 0.018 nan 8.250 nan 0.000 0.425 153 P HA -0.253 nan 4.420 nan 0.000 0.216 153 P C 1.252 178.445 177.300 -0.178 0.000 1.150 153 P CA 2.006 64.938 63.100 -0.280 0.000 0.843 153 P CB 0.056 31.624 31.700 -0.220 0.000 0.787 154 S N -2.081 113.518 115.700 -0.169 0.000 2.474 154 S HA -0.051 4.425 4.470 0.011 0.000 0.235 154 S C 1.482 176.029 174.600 -0.087 0.000 0.997 154 S CA 0.844 58.982 58.200 -0.104 0.000 0.949 154 S CB -0.941 62.205 63.200 -0.090 0.000 0.766 154 S HN 0.071 nan 8.310 nan 0.000 0.517 155 N N 0.998 119.637 118.700 -0.102 0.000 2.235 155 N HA 0.363 5.109 4.740 0.011 0.000 0.209 155 N C -0.882 174.601 175.510 -0.046 0.000 1.122 155 N CA 0.100 53.120 53.050 -0.048 0.000 0.845 155 N CB 0.298 38.781 38.487 -0.007 0.000 1.004 155 N HN 0.461 nan 8.380 nan 0.000 0.499 156 L N 0.807 121.983 121.223 -0.078 0.000 2.316 156 L HA 0.585 4.931 4.340 0.011 0.000 0.280 156 L C -0.182 176.656 176.870 -0.053 0.000 1.006 156 L CA -0.826 53.970 54.840 -0.073 0.000 0.836 156 L CB 1.620 43.613 42.059 -0.110 0.000 1.221 156 L HN -0.113 nan 8.230 nan 0.000 0.418 157 A N 4.192 126.993 122.820 -0.031 0.000 2.301 157 A HA 0.816 5.142 4.320 0.011 0.000 0.298 157 A C -0.461 177.105 177.584 -0.030 0.000 1.185 157 A CA -0.397 51.628 52.037 -0.020 0.000 0.830 157 A CB 1.014 20.016 19.000 0.003 0.000 1.112 157 A HN 0.422 nan 8.150 nan 0.000 0.508 158 V N 3.384 123.284 119.914 -0.024 0.000 2.841 158 V HA 0.382 4.509 4.120 0.011 0.000 0.310 158 V C -0.478 175.614 176.094 -0.003 0.000 1.090 158 V CA -1.140 61.145 62.300 -0.025 0.000 0.930 158 V CB 2.059 33.863 31.823 -0.032 0.000 1.014 158 V HN 0.948 nan 8.190 nan 0.000 0.425 159 N N 1.537 120.242 118.700 0.007 0.000 2.491 159 N HA 0.339 5.086 4.740 0.011 0.000 0.279 159 N C 0.882 176.414 175.510 0.037 0.000 1.236 159 N CA -0.608 52.457 53.050 0.024 0.000 0.982 159 N CB 1.082 39.586 38.487 0.027 0.000 1.194 159 N HN 0.687 nan 8.380 nan 0.000 0.582 160 E N 0.060 120.284 120.200 0.040 0.000 2.160 160 E HA -0.184 4.172 4.350 0.011 0.000 0.195 160 E C 0.138 176.777 176.600 0.066 0.000 0.991 160 E CA 1.386 57.812 56.400 0.043 0.000 0.810 160 E CB -0.266 29.457 29.700 0.038 0.000 0.742 160 E HN 0.606 nan 8.360 nan 0.000 0.466 161 D N -1.300 119.151 120.400 0.085 0.000 2.336 161 D HA 0.088 4.734 4.640 0.011 0.000 0.228 161 D C -0.096 176.336 176.300 0.221 0.000 1.120 161 D CA -0.197 53.877 54.000 0.124 0.000 0.839 161 D CB -0.368 40.492 40.800 0.101 0.000 0.932 161 D HN 0.128 nan 8.370 nan 0.000 0.509 162 C N -0.175 119.235 119.300 0.184 0.000 4.400 162 C HA -0.191 4.276 4.460 0.011 0.000 0.275 162 C C 0.435 175.502 174.990 0.130 0.000 1.391 162 C CA -0.216 58.927 59.018 0.209 0.000 1.816 162 C CB -2.652 25.329 27.740 0.402 0.000 1.404 162 C HN 0.517 nan 8.230 nan 0.000 0.754 163 E N -0.042 120.231 120.200 0.122 0.000 2.376 163 E HA 0.426 4.783 4.350 0.011 0.000 0.266 163 E C -0.063 176.490 176.600 -0.077 0.000 1.009 163 E CA 0.153 56.558 56.400 0.008 0.000 0.902 163 E CB 0.777 30.506 29.700 0.048 0.000 0.972 163 E HN 0.599 nan 8.360 nan 0.000 0.439 164 L N 2.974 124.104 121.223 -0.154 0.000 2.354 164 L HA 0.493 4.840 4.340 0.011 0.000 0.269 164 L C -1.183 175.623 176.870 -0.107 0.000 1.005 164 L CA -0.597 54.160 54.840 -0.139 0.000 0.819 164 L CB 1.197 43.134 42.059 -0.202 0.000 1.311 164 L HN 0.382 nan 8.230 nan 0.000 0.423 165 K N 5.137 125.499 120.400 -0.065 0.000 2.427 165 K HA 0.513 4.840 4.320 0.011 0.000 0.252 165 K C -1.319 175.285 176.600 0.007 0.000 0.931 165 K CA -0.655 55.617 56.287 -0.025 0.000 0.793 165 K CB 2.569 35.072 32.500 0.005 0.000 1.211 165 K HN 0.502 nan 8.250 nan 0.000 0.426 166 I N 3.485 124.078 120.570 0.038 0.000 2.416 166 I HA 0.137 4.314 4.170 0.011 0.000 0.288 166 I C -0.373 175.913 176.117 0.282 0.000 1.051 166 I CA -0.579 60.791 61.300 0.117 0.000 1.375 166 I CB 0.496 38.554 38.000 0.097 0.000 1.407 166 I HN 0.297 nan 8.210 nan 0.000 0.516 167 L N 6.394 127.758 121.223 0.236 0.000 2.334 167 L HA 0.469 4.816 4.340 0.011 0.000 0.273 167 L C -0.250 176.688 176.870 0.114 0.000 1.013 167 L CA 0.053 54.981 54.840 0.147 0.000 0.816 167 L CB 1.155 43.241 42.059 0.044 0.000 1.278 167 L HN 0.583 nan 8.230 nan 0.000 0.431 168 D N 2.504 122.754 120.400 -0.250 0.000 2.800 168 D HA -0.253 4.394 4.640 0.011 0.000 0.232 168 D C -0.627 175.306 176.300 -0.612 0.000 1.137 168 D CA 1.335 55.095 54.000 -0.401 0.000 0.718 168 D CB -1.617 39.058 40.800 -0.209 0.000 1.084 168 D HN 0.371 nan 8.370 nan 0.000 0.432 169 F N -1.631 118.057 119.950 -0.437 0.000 2.410 169 F HA 0.525 5.060 4.527 0.013 0.000 0.334 169 F C 1.726 177.325 175.800 -0.335 0.000 1.134 169 F CA -0.369 57.221 58.000 -0.684 0.000 1.227 169 F CB 0.599 39.453 39.000 -0.244 0.000 1.194 169 F HN 0.030 nan 8.300 nan 0.000 0.571 170 G N 1.471 110.230 108.800 -0.068 0.000 2.168 170 G HA2 -0.260 3.706 3.960 0.011 0.000 0.257 170 G HA3 -0.260 3.706 3.960 0.011 0.000 0.257 170 G C -0.280 174.623 174.900 0.005 0.000 0.997 170 G CA 0.363 45.489 45.100 0.044 0.000 0.708 170 G HN 0.710 nan 8.290 nan 0.000 0.520 176 D N 0.267 120.672 120.400 0.009 0.000 2.178 176 D HA -0.029 4.617 4.640 0.011 0.000 0.201 176 D C 1.483 177.796 176.300 0.021 0.000 0.980 176 D CA 1.663 55.673 54.000 0.017 0.000 0.842 176 D CB -0.203 40.598 40.800 0.002 0.000 0.948 176 D HN 0.769 nan 8.370 nan 0.000 0.472 177 D N 0.790 121.195 120.400 0.008 0.000 2.117 177 D HA -0.142 4.505 4.640 0.011 0.000 0.198 177 D C 1.801 178.100 176.300 -0.001 0.000 0.982 177 D CA 1.114 55.118 54.000 0.006 0.000 0.828 177 D CB -0.002 40.798 40.800 0.001 0.000 0.967 177 D HN 0.361 nan 8.370 nan 0.000 0.464 178 E N -0.636 119.556 120.200 -0.014 0.000 2.482 178 E HA -0.099 4.258 4.350 0.011 0.000 0.196 178 E C 1.305 177.870 176.600 -0.059 0.000 1.047 178 E CA 0.315 56.691 56.400 -0.040 0.000 0.869 178 E CB -0.101 29.571 29.700 -0.047 0.000 0.836 178 E HN 0.327 nan 8.360 nan 0.000 0.520 179 M N 1.393 120.978 119.600 -0.025 0.000 2.428 179 M HA 0.133 4.619 4.480 0.011 0.000 0.239 179 M C 0.092 176.404 176.300 0.020 0.000 1.121 179 M CA 0.459 55.740 55.300 -0.031 0.000 1.019 179 M CB 0.568 33.182 32.600 0.024 0.000 1.485 179 M HN -0.109 nan 8.290 nan 0.000 0.484 180 T N 0.975 115.554 114.554 0.042 0.000 2.806 180 T HA 0.582 4.938 4.350 0.011 0.000 0.290 180 T C 0.747 175.478 174.700 0.050 0.000 0.966 180 T CA 0.465 62.618 62.100 0.088 0.000 1.060 180 T CB 1.547 70.455 68.868 0.067 0.000 0.927 180 T HN 0.636 nan 8.240 nan 0.000 0.485 181 G N 2.097 110.955 108.800 0.097 0.000 2.527 181 G HA2 -0.234 3.732 3.960 0.011 0.000 0.227 181 G HA3 -0.234 3.732 3.960 0.011 0.000 0.227 181 G C -0.711 174.295 174.900 0.177 0.000 1.291 181 G CA -0.564 44.615 45.100 0.132 0.000 0.904 181 G HN 0.750 nan 8.290 nan 0.000 0.577 182 Y N 1.815 122.175 120.300 0.100 0.000 2.636 182 Y HA 0.477 5.034 4.550 0.011 0.000 0.334 182 Y C 0.824 176.734 175.900 0.017 0.000 1.286 182 Y CA 0.039 58.281 58.100 0.236 0.000 1.688 182 Y CB -0.184 38.429 38.460 0.255 0.000 1.662 182 Y HN 1.035 nan 8.280 nan 0.000 0.465 183 V N 1.129 120.701 119.914 -0.569 0.000 2.638 183 V HA 0.717 4.844 4.120 0.011 0.000 0.306 183 V C 0.603 175.608 176.094 -1.816 0.000 1.052 183 V CA -0.405 61.326 62.300 -0.948 0.000 0.885 183 V CB 1.099 32.657 31.823 -0.442 0.000 0.999 183 V HN 0.496 nan 8.190 nan 0.000 0.424 184 A N 2.677 124.509 122.820 -1.646 0.000 2.125 184 A HA -0.053 4.273 4.320 0.011 0.000 0.219 184 A C 2.038 179.396 177.584 -0.377 0.000 1.156 184 A CA 2.139 53.556 52.037 -1.034 0.000 0.671 184 A CB -0.839 17.959 19.000 -0.337 0.000 0.794 184 A HN 1.517 nan 8.150 nan 0.000 0.459 185 T N -3.232 111.084 114.554 -0.395 0.000 3.007 185 T HA -0.072 4.285 4.350 0.011 0.000 0.270 185 T C 1.707 176.315 174.700 -0.153 0.000 1.107 185 T CA 1.377 63.360 62.100 -0.194 0.000 1.118 185 T CB -0.121 68.640 68.868 -0.180 0.000 0.889 185 T HN 0.530 nan 8.240 nan 0.000 0.506 186 R N -1.547 118.791 120.500 -0.269 0.000 2.369 186 R HA 0.171 4.518 4.340 0.011 0.000 0.210 186 R C 1.327 177.614 176.300 -0.023 0.000 0.881 186 R CA -0.201 55.792 56.100 -0.178 0.000 1.031 186 R CB 0.201 30.332 30.300 -0.283 0.000 1.184 186 R HN 0.346 nan 8.270 nan 0.000 0.581 187 W N 0.238 121.449 121.300 -0.148 0.000 2.421 187 W HA -0.106 4.560 4.660 0.010 0.000 0.270 187 W C 0.681 176.991 176.519 -0.349 0.000 1.233 187 W CA 0.680 57.837 57.345 -0.313 0.000 1.226 187 W CB -0.521 28.599 29.460 -0.567 0.000 1.121 187 W HN 0.161 nan 8.180 nan 0.000 0.579 188 Y N -0.456 120.012 120.300 0.280 0.000 2.458 188 Y HA 0.236 4.792 4.550 0.011 0.000 0.256 188 Y C 1.208 177.277 175.900 0.281 0.000 1.159 188 Y CA -0.343 57.916 58.100 0.263 0.000 1.261 188 Y CB -0.253 38.294 38.460 0.145 0.000 1.119 188 Y HN -0.429 nan 8.280 nan 0.000 0.524 189 R N 1.503 122.155 120.500 0.253 0.000 2.390 189 R HA 0.471 4.818 4.340 0.011 0.000 0.291 189 R C 0.272 176.509 176.300 -0.106 0.000 1.070 189 R CA -0.256 55.885 56.100 0.068 0.000 1.014 189 R CB 0.828 31.087 30.300 -0.069 0.000 1.007 189 R HN 0.167 nan 8.270 nan 0.000 0.466 190 A N 5.495 128.134 122.820 -0.302 0.000 2.498 190 A HA 0.147 4.474 4.320 0.011 0.000 0.239 190 A C -1.121 175.949 177.584 -0.857 0.000 1.068 190 A CA -1.011 50.478 52.037 -0.912 0.000 0.766 190 A CB 0.028 18.706 19.000 -0.535 0.000 1.003 190 A HN 0.487 nan 8.150 nan 0.000 0.497 191 P HA -0.229 nan 4.420 nan 0.000 0.218 191 P C 1.096 177.613 177.300 -1.305 0.000 1.148 191 P CA 1.660 64.110 63.100 -1.083 0.000 0.822 191 P CB 0.045 31.052 31.700 -1.155 0.000 0.784 192 E N 0.152 119.722 120.200 -1.050 0.000 2.204 192 E HA -0.141 4.216 4.350 0.011 0.000 0.194 192 E C 2.123 178.465 176.600 -0.429 0.000 0.989 192 E CA 0.793 56.783 56.400 -0.683 0.000 0.824 192 E CB -1.030 28.602 29.700 -0.113 0.000 0.756 192 E HN 0.315 nan 8.360 nan 0.000 0.477 193 I N -0.122 120.171 120.570 -0.462 0.000 2.703 193 I HA -0.041 4.136 4.170 0.011 0.000 0.259 193 I C 2.657 178.590 176.117 -0.306 0.000 1.151 193 I CA 0.247 61.305 61.300 -0.403 0.000 1.470 193 I CB 0.045 37.673 38.000 -0.620 0.000 1.112 193 I HN 0.040 nan 8.210 nan 0.000 0.437 194 M N 0.298 119.681 119.600 -0.362 0.000 2.159 194 M HA -0.161 4.325 4.480 0.011 0.000 0.263 194 M C 1.036 177.255 176.300 -0.135 0.000 1.063 194 M CA 1.895 57.051 55.300 -0.240 0.000 1.110 194 M CB 0.151 32.573 32.600 -0.297 0.000 1.374 194 M HN 0.226 nan 8.290 nan 0.000 0.411 195 L N -0.287 120.754 121.223 -0.302 0.000 3.014 195 L HA 0.268 4.615 4.340 0.011 0.000 0.263 195 L C -0.318 176.514 176.870 -0.065 0.000 1.207 195 L CA -0.291 54.446 54.840 -0.171 0.000 1.017 195 L CB -0.261 41.684 42.059 -0.191 0.000 1.360 195 L HN 0.362 nan 8.230 nan 0.000 0.560 196 N N -0.712 117.937 118.700 -0.086 0.000 2.705 196 N HA -0.247 4.499 4.740 0.011 0.000 0.255 196 N C 0.403 176.015 175.510 0.171 0.000 1.008 196 N CA 0.279 53.350 53.050 0.036 0.000 0.742 196 N CB -0.646 37.865 38.487 0.040 0.000 0.906 196 N HN 0.421 nan 8.380 nan 0.000 0.541 197 W N 0.059 121.350 121.300 -0.015 0.000 2.388 197 W HA 0.117 4.784 4.660 0.010 0.000 0.294 197 W C 1.425 177.922 176.519 -0.037 0.000 1.212 197 W CA 0.898 58.230 57.345 -0.022 0.000 1.271 197 W CB -0.304 29.140 29.460 -0.026 0.000 1.126 197 W HN 0.423 nan 8.180 nan 0.000 0.535 198 M N -3.137 116.584 119.600 0.202 0.000 3.012 198 M HA 0.307 4.793 4.480 0.011 0.000 0.272 198 M C -1.430 174.889 176.300 0.032 0.000 1.187 198 M CA -0.873 54.468 55.300 0.067 0.000 0.813 198 M CB 1.616 34.297 32.600 0.135 0.000 1.626 198 M HN -0.204 nan 8.290 nan 0.000 0.507 199 H N 1.772 120.883 119.070 0.067 0.000 3.082 199 H HA 0.312 4.875 4.556 0.011 0.000 0.275 199 H C -1.097 174.221 175.328 -0.017 0.000 1.032 199 H CA 0.371 56.397 56.048 -0.037 0.000 1.477 199 H CB -0.178 29.539 29.762 -0.076 0.000 1.520 199 H HN 0.486 nan 8.280 nan 0.000 0.521 200 Y N 1.614 121.987 120.300 0.122 0.000 2.334 200 Y HA 0.283 4.839 4.550 0.011 0.000 0.325 200 Y C 0.236 176.165 175.900 0.048 0.000 1.308 200 Y CA -1.459 56.680 58.100 0.065 0.000 1.389 200 Y CB 0.587 39.062 38.460 0.024 0.000 1.328 200 Y HN 0.628 nan 8.280 nan 0.000 0.532 201 N N -0.830 118.005 118.700 0.224 0.000 2.989 201 N HA 0.232 4.979 4.740 0.011 0.000 0.338 201 N C 0.225 175.801 175.510 0.110 0.000 1.369 201 N CA -0.769 52.340 53.050 0.098 0.000 0.794 201 N CB 0.450 38.965 38.487 0.048 0.000 1.359 201 N HN 0.744 nan 8.380 nan 0.000 0.609 202 Q N -1.156 118.613 119.800 -0.052 0.000 2.181 202 Q HA -0.116 4.230 4.340 0.011 0.000 0.205 202 Q C 0.939 176.847 176.000 -0.153 0.000 0.980 202 Q CA 2.003 57.641 55.803 -0.274 0.000 0.862 202 Q CB -0.534 27.818 28.738 -0.644 0.000 0.905 202 Q HN 0.881 nan 8.270 nan 0.000 0.429 203 T N -1.819 112.734 114.554 -0.002 0.000 3.163 203 T HA -0.004 4.353 4.350 0.011 0.000 0.260 203 T C 1.842 176.641 174.700 0.166 0.000 1.156 203 T CA 0.655 62.819 62.100 0.106 0.000 1.072 203 T CB -0.473 68.468 68.868 0.122 0.000 0.937 203 T HN 0.246 nan 8.240 nan 0.000 0.528 204 V N 0.097 120.093 119.914 0.137 0.000 2.392 204 V HA -0.183 3.943 4.120 0.011 0.000 0.249 204 V C 2.068 178.274 176.094 0.187 0.000 1.059 204 V CA 1.967 64.334 62.300 0.111 0.000 1.051 204 V CB -0.797 31.009 31.823 -0.029 0.000 0.658 204 V HN 0.270 nan 8.190 nan 0.000 0.455 205 D N 0.488 121.013 120.400 0.209 0.000 2.178 205 D HA -0.038 4.608 4.640 0.011 0.000 0.202 205 D C 2.190 178.616 176.300 0.210 0.000 0.974 205 D CA 1.315 55.451 54.000 0.227 0.000 0.841 205 D CB -0.110 40.893 40.800 0.338 0.000 0.953 205 D HN 0.429 nan 8.370 nan 0.000 0.478 206 I N 0.301 121.012 120.570 0.236 0.000 2.315 206 I HA -0.200 3.976 4.170 0.011 0.000 0.248 206 I C 2.361 178.598 176.117 0.201 0.000 1.117 206 I CA 0.606 62.020 61.300 0.190 0.000 1.404 206 I CB -0.950 37.160 38.000 0.182 0.000 1.071 206 I HN 0.267 nan 8.210 nan 0.000 0.419 207 W N 2.269 123.626 121.300 0.094 0.000 2.318 207 W HA -0.259 4.407 4.660 0.010 0.000 0.313 207 W C 2.540 179.137 176.519 0.129 0.000 1.221 207 W CA 2.021 59.432 57.345 0.110 0.000 1.266 207 W CB -0.297 29.212 29.460 0.082 0.000 1.150 207 W HN 0.113 nan 8.180 nan 0.000 0.496 208 S N 0.727 116.629 115.700 0.337 0.000 2.370 208 S HA -0.196 4.280 4.470 0.011 0.000 0.226 208 S C 1.840 176.506 174.600 0.111 0.000 1.033 208 S CA 1.740 60.092 58.200 0.252 0.000 1.011 208 S CB -0.841 62.471 63.200 0.187 0.000 0.852 208 S HN 0.138 nan 8.310 nan 0.000 0.457 209 V N 1.872 121.820 119.914 0.057 0.000 2.332 209 V HA -0.167 3.959 4.120 0.011 0.000 0.248 209 V C 2.654 178.734 176.094 -0.025 0.000 1.055 209 V CA 1.923 64.226 62.300 0.006 0.000 1.038 209 V CB -1.618 30.208 31.823 0.006 0.000 0.651 209 V HN 0.589 nan 8.190 nan 0.000 0.450 210 G N -0.952 107.804 108.800 -0.074 0.000 2.446 210 G HA2 -0.284 3.682 3.960 0.011 0.000 0.217 210 G HA3 -0.284 3.682 3.960 0.011 0.000 0.217 210 G C 1.743 176.534 174.900 -0.182 0.000 1.168 210 G CA 1.403 46.402 45.100 -0.168 0.000 0.771 210 G HN 0.543 nan 8.290 nan 0.000 0.551 211 C N 0.316 119.527 119.300 -0.149 0.000 2.429 211 C HA 0.025 4.492 4.460 0.011 0.000 0.277 211 C C 2.854 177.891 174.990 0.078 0.000 1.262 211 C CA 0.553 59.537 59.018 -0.056 0.000 1.733 211 C CB -1.043 26.774 27.740 0.128 0.000 2.010 211 C HN 0.473 nan 8.230 nan 0.000 0.483 212 I N 0.379 121.026 120.570 0.128 0.000 2.202 212 I HA -0.279 3.897 4.170 0.011 0.000 0.242 212 I C 2.679 178.803 176.117 0.013 0.000 1.091 212 I CA 1.756 63.105 61.300 0.082 0.000 1.368 212 I CB -0.480 37.508 38.000 -0.019 0.000 1.058 212 I HN 0.352 nan 8.210 nan 0.000 0.410 213 M N 0.783 120.366 119.600 -0.029 0.000 2.080 213 M HA -0.256 4.231 4.480 0.011 0.000 0.260 213 M C 2.440 178.668 176.300 -0.120 0.000 1.068 213 M CA 2.315 57.582 55.300 -0.056 0.000 1.109 213 M CB -0.163 32.391 32.600 -0.076 0.000 1.342 213 M HN 0.283 nan 8.290 nan 0.000 0.405 214 A N -0.035 122.673 122.820 -0.187 0.000 1.883 214 A HA -0.276 4.051 4.320 0.011 0.000 0.217 214 A C 1.952 179.501 177.584 -0.057 0.000 1.186 214 A CA 2.221 54.128 52.037 -0.217 0.000 0.624 214 A CB -1.035 17.859 19.000 -0.176 0.000 0.822 214 A HN 0.739 nan 8.150 nan 0.000 0.444 215 E N -0.215 119.968 120.200 -0.029 0.000 2.110 215 E HA -0.143 4.214 4.350 0.011 0.000 0.193 215 E C 1.910 178.521 176.600 0.019 0.000 0.988 215 E CA 0.995 57.401 56.400 0.010 0.000 0.804 215 E CB -0.208 29.537 29.700 0.074 0.000 0.745 215 E HN 0.649 nan 8.360 nan 0.000 0.458 216 L N 0.395 121.627 121.223 0.016 0.000 2.083 216 L HA -0.175 4.172 4.340 0.011 0.000 0.209 216 L C 2.451 179.340 176.870 0.032 0.000 1.083 216 L CA 0.757 55.614 54.840 0.027 0.000 0.752 216 L CB -0.307 41.775 42.059 0.038 0.000 0.899 216 L HN 0.258 nan 8.230 nan 0.000 0.433 217 L N -0.689 120.540 121.223 0.010 0.000 2.240 217 L HA -0.101 4.246 4.340 0.011 0.000 0.211 217 L C 2.483 179.379 176.870 0.044 0.000 1.106 217 L CA 1.573 56.423 54.840 0.017 0.000 0.793 217 L CB -0.393 41.633 42.059 -0.055 0.000 0.927 217 L HN 0.430 nan 8.230 nan 0.000 0.446 218 T N -5.726 108.856 114.554 0.046 0.000 2.969 218 T HA 0.254 4.610 4.350 0.011 0.000 0.250 218 T C 1.471 176.182 174.700 0.018 0.000 1.021 218 T CA 0.506 62.634 62.100 0.046 0.000 1.003 218 T CB 0.860 69.761 68.868 0.056 0.000 1.040 218 T HN 0.304 nan 8.240 nan 0.000 0.492 219 G N 2.088 110.898 108.800 0.017 0.000 2.148 219 G HA2 -0.196 3.771 3.960 0.011 0.000 0.254 219 G HA3 -0.196 3.771 3.960 0.011 0.000 0.254 219 G C -0.038 174.862 174.900 -0.001 0.000 0.981 219 G CA -0.092 45.016 45.100 0.012 0.000 0.670 219 G HN 0.680 nan 8.290 nan 0.000 0.528 220 R N 0.209 120.697 120.500 -0.021 0.000 2.686 220 R HA 0.543 4.889 4.340 0.011 0.000 0.286 220 R C 0.027 176.265 176.300 -0.103 0.000 0.969 220 R CA -0.490 55.573 56.100 -0.062 0.000 0.898 220 R CB 0.693 30.941 30.300 -0.087 0.000 1.183 220 R HN 0.146 nan 8.270 nan 0.000 0.456 221 T N 2.898 117.353 114.554 -0.165 0.000 2.908 221 T HA -0.042 4.314 4.350 0.011 0.000 0.301 221 T C 1.614 176.097 174.700 -0.361 0.000 1.019 221 T CA -0.088 61.839 62.100 -0.288 0.000 1.152 221 T CB 0.476 68.995 68.868 -0.582 0.000 0.966 221 T HN 0.358 nan 8.240 nan 0.000 0.540 222 L N 2.787 123.757 121.223 -0.421 0.000 2.023 222 L HA 0.246 4.593 4.340 0.011 0.000 0.205 222 L C 0.561 176.964 176.870 -0.778 0.000 1.073 222 L CA 1.645 56.094 54.840 -0.653 0.000 0.745 222 L CB -0.202 41.345 42.059 -0.854 0.000 0.900 222 L HN 0.719 nan 8.230 nan 0.000 0.435 223 F N 1.093 120.875 119.950 -0.279 0.000 2.523 223 F HA 0.364 4.897 4.527 0.010 0.000 0.322 223 F C -1.981 173.512 175.800 -0.512 0.000 1.361 223 F CA -1.678 56.170 58.000 -0.253 0.000 1.151 223 F CB 0.425 39.383 39.000 -0.071 0.000 1.391 223 F HN 0.029 nan 8.300 nan 0.000 0.566 224 P HA 0.091 nan 4.420 nan 0.000 0.230 224 P C 0.572 177.631 177.300 -0.401 0.000 1.791 224 P CA 0.281 62.625 63.100 -1.260 0.000 1.020 224 P CB 0.174 31.309 31.700 -0.942 0.000 1.977 225 G N 1.349 110.089 108.800 -0.100 0.000 2.441 225 G HA2 0.182 4.149 3.960 0.011 0.000 0.243 225 G HA3 0.182 4.149 3.960 0.011 0.000 0.243 225 G C 1.196 176.356 174.900 0.434 0.000 1.281 225 G CA -0.163 45.059 45.100 0.203 0.000 0.854 225 G HN 0.334 nan 8.290 nan 0.000 0.560 226 T N -1.490 113.279 114.554 0.359 0.000 3.088 226 T HA 0.168 4.524 4.350 0.011 0.000 0.259 226 T C 0.431 175.291 174.700 0.268 0.000 1.122 226 T CA 0.907 63.236 62.100 0.382 0.000 1.095 226 T CB -0.304 68.685 68.868 0.203 0.000 0.930 226 T HN 0.767 nan 8.240 nan 0.000 0.508 227 D N -2.202 118.327 120.400 0.215 0.000 2.738 227 D HA 0.186 4.833 4.640 0.011 0.000 0.308 227 D C 0.418 176.818 176.300 0.166 0.000 1.311 227 D CA -0.910 53.203 54.000 0.188 0.000 0.799 227 D CB 0.088 40.988 40.800 0.168 0.000 1.332 227 D HN -0.042 nan 8.370 nan 0.000 0.441 228 H N -0.506 118.590 119.070 0.043 0.000 2.319 228 H HA -0.101 4.461 4.556 0.011 0.000 0.297 228 H C 1.492 176.837 175.328 0.028 0.000 1.097 228 H CA 1.491 57.548 56.048 0.015 0.000 1.285 228 H CB 0.079 29.827 29.762 -0.023 0.000 1.368 228 H HN 0.315 nan 8.280 nan 0.000 0.495 229 I N 0.875 121.549 120.570 0.173 0.000 2.202 229 I HA -0.195 3.982 4.170 0.011 0.000 0.242 229 I C 2.315 178.511 176.117 0.132 0.000 1.091 229 I CA 1.161 62.545 61.300 0.140 0.000 1.368 229 I CB -1.099 36.958 38.000 0.095 0.000 1.058 229 I HN 0.199 nan 8.210 nan 0.000 0.410 230 D N 0.616 121.087 120.400 0.119 0.000 2.123 230 D HA -0.274 4.372 4.640 0.011 0.000 0.196 230 D C 2.267 178.623 176.300 0.094 0.000 0.992 230 D CA 1.511 55.575 54.000 0.106 0.000 0.833 230 D CB 0.004 40.873 40.800 0.115 0.000 0.954 230 D HN 0.321 nan 8.370 nan 0.000 0.455 231 Q N -0.819 119.036 119.800 0.093 0.000 2.084 231 Q HA -0.154 4.192 4.340 0.011 0.000 0.202 231 Q C 2.201 178.192 176.000 -0.014 0.000 0.978 231 Q CA 1.042 56.878 55.803 0.056 0.000 0.844 231 Q CB -0.215 28.555 28.738 0.054 0.000 0.898 231 Q HN 0.367 nan 8.270 nan 0.000 0.426 232 L N 1.108 122.339 121.223 0.012 0.000 2.042 232 L HA -0.206 4.141 4.340 0.011 0.000 0.210 232 L C 1.882 178.767 176.870 0.024 0.000 1.076 232 L CA 1.916 56.761 54.840 0.008 0.000 0.749 232 L CB -0.286 41.845 42.059 0.120 0.000 0.893 232 L HN 0.069 nan 8.230 nan 0.000 0.432 233 K N -0.736 119.702 120.400 0.063 0.000 2.057 233 K HA -0.153 4.174 4.320 0.011 0.000 0.207 233 K C 2.074 178.701 176.600 0.044 0.000 1.049 233 K CA 1.729 58.051 56.287 0.059 0.000 0.931 233 K CB -0.353 32.190 32.500 0.072 0.000 0.714 233 K HN 0.352 nan 8.250 nan 0.000 0.440 234 L N 0.707 121.958 121.223 0.046 0.000 2.046 234 L HA -0.203 4.144 4.340 0.011 0.000 0.208 234 L C 2.368 179.281 176.870 0.073 0.000 1.077 234 L CA 1.189 56.087 54.840 0.097 0.000 0.747 234 L CB -0.466 41.696 42.059 0.172 0.000 0.896 234 L HN 0.176 nan 8.230 nan 0.000 0.432 235 I N -0.226 120.223 120.570 -0.201 0.000 2.142 235 I HA -0.321 3.855 4.170 0.011 0.000 0.240 235 I C 2.407 178.513 176.117 -0.018 0.000 1.078 235 I CA 1.441 62.487 61.300 -0.422 0.000 1.343 235 I CB -0.236 37.461 38.000 -0.505 0.000 1.046 235 I HN 0.199 nan 8.210 nan 0.000 0.405 236 L N 0.073 121.308 121.223 0.020 0.000 2.201 236 L HA -0.173 4.173 4.340 0.011 0.000 0.212 236 L C 2.700 179.622 176.870 0.087 0.000 1.105 236 L CA 0.985 55.871 54.840 0.076 0.000 0.775 236 L CB -0.612 41.485 42.059 0.063 0.000 0.913 236 L HN 0.247 nan 8.230 nan 0.000 0.440 237 R N 0.458 121.004 120.500 0.076 0.000 2.096 237 R HA -0.210 4.137 4.340 0.011 0.000 0.235 237 R C 2.284 178.639 176.300 0.093 0.000 1.127 237 R CA 1.471 57.614 56.100 0.071 0.000 0.968 237 R CB -0.121 30.212 30.300 0.054 0.000 0.861 237 R HN 0.215 nan 8.270 nan 0.000 0.440 238 L N 0.182 121.488 121.223 0.139 0.000 2.049 238 L HA -0.052 4.294 4.340 0.011 0.000 0.203 238 L C 1.994 179.023 176.870 0.265 0.000 1.074 238 L CA 1.520 56.450 54.840 0.149 0.000 0.749 238 L CB -0.007 42.164 42.059 0.187 0.000 0.907 238 L HN 0.163 nan 8.230 nan 0.000 0.439 239 V N -2.428 117.665 119.914 0.299 0.000 3.650 239 V HA 0.573 4.700 4.120 0.011 0.000 0.271 239 V C 0.908 177.136 176.094 0.224 0.000 1.281 239 V CA 0.145 62.650 62.300 0.342 0.000 1.120 239 V CB -1.133 30.935 31.823 0.407 0.000 0.856 239 V HN 0.647 nan 8.190 nan 0.000 0.443 240 G N 1.090 109.991 108.800 0.167 0.000 2.712 240 G HA2 -0.041 3.926 3.960 0.011 0.000 0.686 240 G HA3 -0.041 3.926 3.960 0.011 0.000 0.686 240 G C -0.253 174.703 174.900 0.093 0.000 1.321 240 G CA -0.322 44.845 45.100 0.112 0.000 0.813 240 G HN 1.310 nan 8.290 nan 0.000 0.599 241 T N 0.665 115.251 114.554 0.054 0.000 2.898 241 T HA 0.600 4.957 4.350 0.011 0.000 0.301 241 T C -1.629 173.081 174.700 0.017 0.000 1.049 241 T CA -0.452 61.664 62.100 0.026 0.000 1.095 241 T CB 1.331 70.194 68.868 -0.009 0.000 0.976 241 T HN 0.688 nan 8.240 nan 0.000 0.539 242 P HA 0.303 nan 4.420 nan 0.000 0.271 242 P C 0.481 177.754 177.300 -0.045 0.000 1.218 242 P CA -0.227 62.853 63.100 -0.034 0.000 0.780 242 P CB 0.346 31.973 31.700 -0.122 0.000 0.901 243 G N 0.612 109.395 108.800 -0.027 0.000 2.547 243 G HA2 0.378 4.344 3.960 0.011 0.000 0.291 243 G HA3 0.378 4.344 3.960 0.011 0.000 0.291 243 G C 1.141 176.013 174.900 -0.046 0.000 1.211 243 G CA -0.103 44.980 45.100 -0.028 0.000 0.950 243 G HN 0.472 nan 8.290 nan 0.000 0.504 244 A N -0.802 121.994 122.820 -0.039 0.000 1.948 244 A HA -0.112 4.214 4.320 0.011 0.000 0.220 244 A C 2.037 179.596 177.584 -0.042 0.000 1.177 244 A CA 2.237 54.248 52.037 -0.044 0.000 0.636 244 A CB -0.575 18.406 19.000 -0.032 0.000 0.815 244 A HN 0.790 nan 8.150 nan 0.000 0.449 245 E N -0.819 119.365 120.200 -0.028 0.000 2.058 245 E HA -0.210 4.146 4.350 0.011 0.000 0.194 245 E C 1.904 178.489 176.600 -0.026 0.000 0.997 245 E CA 1.478 57.867 56.400 -0.019 0.000 0.801 245 E CB -0.186 29.512 29.700 -0.004 0.000 0.746 245 E HN 0.487 nan 8.360 nan 0.000 0.450 246 L N 0.760 121.963 121.223 -0.034 0.000 2.109 246 L HA -0.070 4.277 4.340 0.011 0.000 0.207 246 L C 2.079 178.879 176.870 -0.116 0.000 1.086 246 L CA 1.275 56.085 54.840 -0.050 0.000 0.760 246 L CB -0.358 41.680 42.059 -0.035 0.000 0.910 246 L HN 0.208 nan 8.230 nan 0.000 0.437 247 L N -0.430 120.711 121.223 -0.138 0.000 2.043 247 L HA -0.290 4.057 4.340 0.011 0.000 0.212 247 L C 2.550 179.338 176.870 -0.138 0.000 1.075 247 L CA 1.654 56.386 54.840 -0.179 0.000 0.752 247 L CB -0.581 41.391 42.059 -0.146 0.000 0.891 247 L HN 0.272 nan 8.230 nan 0.000 0.432 248 K N -0.030 120.319 120.400 -0.086 0.000 2.209 248 K HA -0.168 4.159 4.320 0.011 0.000 0.204 248 K C 1.943 178.514 176.600 -0.049 0.000 1.048 248 K CA 1.135 57.386 56.287 -0.059 0.000 0.940 248 K CB -0.019 32.459 32.500 -0.036 0.000 0.729 248 K HN 0.330 nan 8.250 nan 0.000 0.451 249 K N 0.525 120.896 120.400 -0.049 0.000 2.365 249 K HA 0.073 4.399 4.320 0.011 0.000 0.197 249 K C 0.431 177.017 176.600 -0.024 0.000 1.042 249 K CA 0.293 56.570 56.287 -0.017 0.000 0.987 249 K CB 0.184 32.690 32.500 0.010 0.000 0.779 249 K HN 0.093 nan 8.250 nan 0.000 0.484 250 I N 2.761 123.273 120.570 -0.098 0.000 2.372 250 I HA -0.082 4.094 4.170 0.011 0.000 0.298 250 I C 1.341 177.415 176.117 -0.072 0.000 1.137 250 I CA -0.142 61.083 61.300 -0.125 0.000 1.314 250 I CB 0.692 38.466 38.000 -0.377 0.000 1.444 250 I HN 0.136 nan 8.210 nan 0.000 0.541 251 S N 2.277 117.964 115.700 -0.021 0.000 2.453 251 S HA -0.087 4.390 4.470 0.011 0.000 0.231 251 S C 1.170 175.756 174.600 -0.022 0.000 1.005 251 S CA -0.070 58.117 58.200 -0.021 0.000 0.949 251 S CB -0.031 63.157 63.200 -0.020 0.000 0.774 251 S HN 0.596 nan 8.310 nan 0.000 0.510 252 S N 1.690 117.384 115.700 -0.009 0.000 2.443 252 S HA 0.144 4.620 4.470 0.011 0.000 0.284 252 S C 0.981 175.574 174.600 -0.011 0.000 1.206 252 S CA -0.496 57.708 58.200 0.006 0.000 1.074 252 S CB 0.497 63.731 63.200 0.057 0.000 0.963 252 S HN 0.568 nan 8.310 nan 0.000 0.501 253 E N 3.857 124.050 120.200 -0.010 0.000 2.085 253 E HA -0.175 4.182 4.350 0.011 0.000 0.194 253 E C 1.918 178.516 176.600 -0.004 0.000 0.994 253 E CA 1.760 58.151 56.400 -0.015 0.000 0.801 253 E CB -0.205 29.490 29.700 -0.009 0.000 0.743 253 E HN 0.895 nan 8.360 nan 0.000 0.453 254 S N 0.563 116.271 115.700 0.013 0.000 2.356 254 S HA -0.104 4.372 4.470 0.011 0.000 0.223 254 S C 2.247 176.887 174.600 0.066 0.000 1.032 254 S CA 1.011 59.231 58.200 0.033 0.000 1.005 254 S CB -0.402 62.814 63.200 0.026 0.000 0.867 254 S HN 0.391 nan 8.310 nan 0.000 0.449 255 A N 2.360 125.223 122.820 0.073 0.000 1.898 255 A HA -0.018 4.309 4.320 0.011 0.000 0.216 255 A C 2.328 179.907 177.584 -0.007 0.000 1.181 255 A CA 1.501 53.612 52.037 0.123 0.000 0.620 255 A CB -0.769 18.362 19.000 0.219 0.000 0.819 255 A HN 0.558 nan 8.150 nan 0.000 0.442 256 R N 0.074 120.513 120.500 -0.102 0.000 2.083 256 R HA -0.183 4.164 4.340 0.011 0.000 0.237 256 R C 2.265 178.504 176.300 -0.101 0.000 1.137 256 R CA 1.785 57.782 56.100 -0.172 0.000 0.951 256 R CB -0.438 29.777 30.300 -0.142 0.000 0.851 256 R HN 0.721 nan 8.270 nan 0.000 0.434 257 N N -0.365 118.316 118.700 -0.031 0.000 2.149 257 N HA -0.250 4.496 4.740 0.011 0.000 0.188 257 N C 1.790 177.316 175.510 0.027 0.000 1.019 257 N CA 1.483 54.530 53.050 -0.005 0.000 0.857 257 N CB -0.186 38.312 38.487 0.019 0.000 0.997 257 N HN 0.315 nan 8.380 nan 0.000 0.426 258 Y N 1.735 122.015 120.300 -0.035 0.000 2.163 258 Y HA -0.092 4.464 4.550 0.011 0.000 0.288 258 Y C 2.373 178.261 175.900 -0.019 0.000 1.136 258 Y CA 1.103 59.196 58.100 -0.011 0.000 1.147 258 Y CB -0.495 37.977 38.460 0.021 0.000 0.987 258 Y HN -0.000 nan 8.280 nan 0.000 0.509 259 I N 0.923 121.344 120.570 -0.249 0.000 2.194 259 I HA -0.369 3.808 4.170 0.011 0.000 0.246 259 I C 2.213 178.153 176.117 -0.295 0.000 1.093 259 I CA 1.738 62.839 61.300 -0.332 0.000 1.355 259 I CB -1.433 36.393 38.000 -0.290 0.000 1.046 259 I HN 0.459 nan 8.210 nan 0.000 0.413 260 Q N 0.152 119.825 119.800 -0.211 0.000 2.291 260 Q HA -0.153 4.194 4.340 0.011 0.000 0.206 260 Q C 2.166 178.079 176.000 -0.145 0.000 0.976 260 Q CA 1.722 57.434 55.803 -0.152 0.000 0.875 260 Q CB -0.151 28.523 28.738 -0.106 0.000 0.927 260 Q HN 0.626 nan 8.270 nan 0.000 0.450 261 S N -0.316 115.270 115.700 -0.190 0.000 2.522 261 S HA 0.038 4.515 4.470 0.011 0.000 0.227 261 S C 0.770 175.273 174.600 -0.162 0.000 0.986 261 S CA -0.103 58.009 58.200 -0.146 0.000 0.929 261 S CB -0.093 63.045 63.200 -0.104 0.000 0.769 261 S HN 0.155 nan 8.310 nan 0.000 0.529 262 L N 2.633 123.718 121.223 -0.230 0.000 2.349 262 L HA 0.299 4.646 4.340 0.011 0.000 0.275 262 L C 0.264 177.076 176.870 -0.097 0.000 1.115 262 L CA -0.571 54.166 54.840 -0.172 0.000 0.820 262 L CB 0.665 42.597 42.059 -0.212 0.000 1.135 262 L HN 0.037 nan 8.230 nan 0.000 0.445 263 T N 2.808 117.326 114.554 -0.059 0.000 2.902 263 T HA 0.017 4.373 4.350 0.011 0.000 0.301 263 T C 0.215 174.896 174.700 -0.031 0.000 1.012 263 T CA -0.211 61.867 62.100 -0.036 0.000 1.151 263 T CB 0.214 69.070 68.868 -0.019 0.000 0.946 263 T HN 0.483 nan 8.240 nan 0.000 0.542 264 Q N 2.478 122.262 119.800 -0.026 0.000 2.364 264 Q HA 0.387 4.733 4.340 0.011 0.000 0.267 264 Q C -0.298 175.700 176.000 -0.003 0.000 0.999 264 Q CA 0.346 56.138 55.803 -0.018 0.000 0.886 264 Q CB 0.579 29.307 28.738 -0.017 0.000 1.243 264 Q HN 0.569 nan 8.270 nan 0.000 0.415 265 M N 3.090 122.695 119.600 0.009 0.000 2.386 265 M HA 0.429 4.915 4.480 0.011 0.000 0.293 265 M C -2.429 173.892 176.300 0.035 0.000 1.120 265 M CA -2.066 53.248 55.300 0.022 0.000 0.909 265 M CB 2.521 35.138 32.600 0.029 0.000 1.661 265 M HN 0.420 nan 8.290 nan 0.000 0.452 266 P HA 0.198 nan 4.420 nan 0.000 0.279 266 P C -1.342 176.004 177.300 0.076 0.000 1.252 266 P CA -0.555 62.575 63.100 0.050 0.000 0.811 266 P CB 0.780 32.504 31.700 0.041 0.000 1.035 267 K N 2.041 122.498 120.400 0.095 0.000 2.448 267 K HA 0.115 4.441 4.320 0.011 0.000 0.278 267 K C 0.237 176.929 176.600 0.154 0.000 1.009 267 K CA 0.003 56.378 56.287 0.147 0.000 0.995 267 K CB 0.076 32.660 32.500 0.140 0.000 0.917 267 K HN 0.420 nan 8.250 nan 0.000 0.481 268 M N 2.615 122.337 119.600 0.203 0.000 2.227 268 M HA 0.031 4.517 4.480 0.011 0.000 0.316 268 M C 0.591 177.048 176.300 0.261 0.000 1.144 268 M CA -0.394 55.004 55.300 0.165 0.000 1.121 268 M CB 0.500 33.147 32.600 0.079 0.000 1.440 268 M HN 0.569 nan 8.290 nan 0.000 0.473 269 N N 1.056 119.860 118.700 0.173 0.000 2.401 269 N HA 0.047 4.793 4.740 0.011 0.000 0.255 269 N C 0.004 175.672 175.510 0.263 0.000 1.110 269 N CA 0.203 53.371 53.050 0.197 0.000 0.949 269 N CB 0.322 38.870 38.487 0.102 0.000 1.110 269 N HN 0.440 nan 8.380 nan 0.000 0.490 270 F N 2.513 122.499 119.950 0.059 0.000 2.216 270 F HA -0.037 4.496 4.527 0.011 0.000 0.300 270 F C 2.267 178.156 175.800 0.148 0.000 1.085 270 F CA 0.886 58.966 58.000 0.133 0.000 1.326 270 F CB -0.754 38.368 39.000 0.203 0.000 1.027 270 F HN 0.675 nan 8.300 nan 0.000 0.497 271 A N -0.123 122.856 122.820 0.265 0.000 2.019 271 A HA -0.213 4.114 4.320 0.011 0.000 0.219 271 A C 1.939 179.572 177.584 0.081 0.000 1.164 271 A CA 1.924 54.056 52.037 0.158 0.000 0.644 271 A CB -0.977 18.088 19.000 0.107 0.000 0.805 271 A HN 0.502 nan 8.150 nan 0.000 0.449 272 N N -0.944 117.782 118.700 0.043 0.000 2.424 272 N HA 0.044 4.790 4.740 0.011 0.000 0.178 272 N C 1.216 176.657 175.510 -0.115 0.000 1.060 272 N CA 0.632 53.669 53.050 -0.021 0.000 0.901 272 N CB 0.262 38.741 38.487 -0.013 0.000 0.979 272 N HN 0.287 nan 8.380 nan 0.000 0.451 273 V N -0.148 119.638 119.914 -0.214 0.000 2.500 273 V HA 0.018 4.145 4.120 0.011 0.000 0.243 273 V C 0.169 175.874 176.094 -0.649 0.000 1.039 273 V CA 1.077 63.057 62.300 -0.533 0.000 1.053 273 V CB -0.139 31.160 31.823 -0.872 0.000 0.695 273 V HN 0.152 nan 8.190 nan 0.000 0.463 274 F N 0.750 120.637 119.950 -0.105 0.000 2.611 274 F HA 0.472 5.006 4.527 0.012 0.000 0.321 274 F C 0.374 176.146 175.800 -0.046 0.000 1.208 274 F CA -0.454 57.494 58.000 -0.087 0.000 1.249 274 F CB -0.430 38.516 39.000 -0.089 0.000 1.514 274 F HN -0.032 nan 8.300 nan 0.000 0.561 275 I N 1.643 122.236 120.570 0.039 0.000 2.741 275 I HA 0.066 4.242 4.170 0.011 0.000 0.288 275 I C 1.430 177.577 176.117 0.050 0.000 1.192 275 I CA 1.032 62.351 61.300 0.032 0.000 1.426 275 I CB -0.018 37.978 38.000 -0.007 0.000 1.367 275 I HN 0.779 nan 8.210 nan 0.000 0.563 276 G N 4.085 112.914 108.800 0.049 0.000 2.225 276 G HA2 -0.237 3.729 3.960 0.011 0.000 0.254 276 G HA3 -0.237 3.729 3.960 0.011 0.000 0.254 276 G C 0.449 175.379 174.900 0.051 0.000 0.988 276 G CA -0.044 45.082 45.100 0.044 0.000 0.625 276 G HN 1.012 nan 8.290 nan 0.000 0.527 277 A N 0.174 123.033 122.820 0.066 0.000 2.445 277 A HA 0.525 4.852 4.320 0.011 0.000 0.242 277 A C 0.781 178.383 177.584 0.031 0.000 1.075 277 A CA 0.478 52.542 52.037 0.046 0.000 0.777 277 A CB 0.174 19.196 19.000 0.037 0.000 1.013 277 A HN 0.869 nan 8.150 nan 0.000 0.493 278 N N 1.816 120.534 118.700 0.030 0.000 2.301 278 N HA -0.024 4.723 4.740 0.011 0.000 0.267 278 N C -1.722 173.785 175.510 -0.005 0.000 1.304 278 N CA -1.094 51.981 53.050 0.041 0.000 0.851 278 N CB 0.656 39.217 38.487 0.124 0.000 1.070 278 N HN 0.215 nan 8.380 nan 0.000 0.483 279 P HA -0.124 nan 4.420 nan 0.000 0.217 279 P C 1.437 178.732 177.300 -0.007 0.000 1.148 279 P CA 1.075 64.182 63.100 0.011 0.000 0.828 279 P CB 0.246 31.961 31.700 0.025 0.000 0.783 280 L N -1.376 119.856 121.223 0.015 0.000 2.093 280 L HA -0.123 4.223 4.340 0.011 0.000 0.208 280 L C 2.457 179.188 176.870 -0.231 0.000 1.085 280 L CA 1.410 56.283 54.840 0.055 0.000 0.755 280 L CB -1.111 41.070 42.059 0.204 0.000 0.904 280 L HN -0.035 nan 8.230 nan 0.000 0.435 281 A N -0.190 122.319 122.820 -0.519 0.000 1.898 281 A HA -0.122 4.205 4.320 0.011 0.000 0.216 281 A C 2.336 179.612 177.584 -0.514 0.000 1.181 281 A CA 1.519 52.996 52.037 -0.933 0.000 0.620 281 A CB -0.722 17.799 19.000 -0.798 0.000 0.819 281 A HN 0.173 nan 8.150 nan 0.000 0.442 282 V N 0.530 120.283 119.914 -0.269 0.000 2.295 282 V HA -0.289 3.837 4.120 0.011 0.000 0.246 282 V C 2.337 178.372 176.094 -0.099 0.000 1.049 282 V CA 2.554 64.790 62.300 -0.107 0.000 1.024 282 V CB -0.877 30.970 31.823 0.039 0.000 0.648 282 V HN 0.728 nan 8.190 nan 0.000 0.447 283 D N -0.336 120.004 120.400 -0.099 0.000 2.104 283 D HA -0.198 4.449 4.640 0.011 0.000 0.194 283 D C 1.961 178.165 176.300 -0.160 0.000 0.994 283 D CA 1.304 55.268 54.000 -0.061 0.000 0.830 283 D CB -0.131 40.721 40.800 0.086 0.000 0.959 283 D HN 0.268 nan 8.370 nan 0.000 0.452 284 L N 0.196 121.193 121.223 -0.376 0.000 2.046 284 L HA -0.046 4.300 4.340 0.011 0.000 0.208 284 L C 2.117 178.810 176.870 -0.295 0.000 1.077 284 L CA 1.457 55.974 54.840 -0.537 0.000 0.747 284 L CB -0.604 40.978 42.059 -0.796 0.000 0.896 284 L HN 0.205 nan 8.230 nan 0.000 0.432 285 L N -0.656 120.404 121.223 -0.273 0.000 2.042 285 L HA -0.251 4.096 4.340 0.011 0.000 0.210 285 L C 2.518 179.358 176.870 -0.050 0.000 1.076 285 L CA 1.595 56.348 54.840 -0.145 0.000 0.749 285 L CB -0.631 41.317 42.059 -0.184 0.000 0.893 285 L HN 0.373 nan 8.230 nan 0.000 0.432 286 E N 0.005 120.072 120.200 -0.221 0.000 2.153 286 E HA -0.228 4.129 4.350 0.011 0.000 0.194 286 E C 2.049 178.507 176.600 -0.237 0.000 0.988 286 E CA 1.049 57.140 56.400 -0.516 0.000 0.811 286 E CB 0.024 29.387 29.700 -0.561 0.000 0.746 286 E HN 0.479 nan 8.360 nan 0.000 0.466 287 K N -0.293 120.024 120.400 -0.137 0.000 2.305 287 K HA 0.079 4.406 4.320 0.011 0.000 0.199 287 K C 1.949 178.547 176.600 -0.004 0.000 1.047 287 K CA 0.518 56.774 56.287 -0.052 0.000 0.976 287 K CB 0.179 32.664 32.500 -0.025 0.000 0.765 287 K HN 0.106 nan 8.250 nan 0.000 0.474 288 M N 0.274 119.859 119.600 -0.026 0.000 2.325 288 M HA 0.022 4.508 4.480 0.011 0.000 0.265 288 M C 0.806 177.128 176.300 0.037 0.000 1.094 288 M CA 0.985 56.292 55.300 0.011 0.000 1.161 288 M CB 0.258 32.833 32.600 -0.042 0.000 1.358 288 M HN -0.026 nan 8.290 nan 0.000 0.446 289 L N 1.612 122.825 121.223 -0.017 0.000 2.796 289 L HA 0.217 4.564 4.340 0.011 0.000 0.235 289 L C -0.778 176.235 176.870 0.239 0.000 1.344 289 L CA -0.634 54.156 54.840 -0.083 0.000 1.245 289 L CB -0.389 41.612 42.059 -0.097 0.000 1.556 289 L HN -0.056 nan 8.230 nan 0.000 0.423 290 V N 0.787 120.899 119.914 0.329 0.000 2.427 290 V HA 0.078 4.205 4.120 0.011 0.000 0.286 290 V C 1.070 177.429 176.094 0.440 0.000 1.034 290 V CA -0.494 61.995 62.300 0.314 0.000 0.893 290 V CB 2.295 34.228 31.823 0.183 0.000 0.982 290 V HN 0.373 nan 8.190 nan 0.000 0.452 291 L N 2.792 124.231 121.223 0.360 0.000 2.017 291 L HA -0.016 4.331 4.340 0.011 0.000 0.208 291 L C 1.299 178.293 176.870 0.206 0.000 1.073 291 L CA 1.711 56.712 54.840 0.267 0.000 0.745 291 L CB -0.290 41.910 42.059 0.234 0.000 0.894 291 L HN 0.787 nan 8.230 nan 0.000 0.432 292 D N -1.277 119.230 120.400 0.178 0.000 2.338 292 D HA 0.002 4.649 4.640 0.011 0.000 0.255 292 D C 1.404 177.791 176.300 0.146 0.000 1.237 292 D CA 0.715 54.801 54.000 0.144 0.000 0.883 292 D CB 1.144 42.006 40.800 0.102 0.000 1.087 292 D HN 0.350 nan 8.370 nan 0.000 0.485 293 S N 2.766 118.551 115.700 0.142 0.000 2.419 293 S HA -0.192 4.285 4.470 0.011 0.000 0.233 293 S C 1.253 175.922 174.600 0.115 0.000 1.016 293 S CA 0.641 58.923 58.200 0.137 0.000 0.974 293 S CB 0.037 63.312 63.200 0.125 0.000 0.786 293 S HN 0.418 nan 8.310 nan 0.000 0.492 294 D N 1.891 122.350 120.400 0.098 0.000 2.265 294 D HA -0.009 4.637 4.640 0.011 0.000 0.208 294 D C 1.606 177.951 176.300 0.076 0.000 0.977 294 D CA 1.070 55.116 54.000 0.077 0.000 0.871 294 D CB -0.102 40.737 40.800 0.065 0.000 0.925 294 D HN 0.587 nan 8.370 nan 0.000 0.485 295 K N -0.362 120.090 120.400 0.088 0.000 2.358 295 K HA 0.174 4.500 4.320 0.011 0.000 0.200 295 K C 0.509 177.164 176.600 0.091 0.000 1.030 295 K CA -0.289 56.046 56.287 0.080 0.000 1.097 295 K CB 1.032 33.577 32.500 0.074 0.000 0.862 295 K HN -0.055 nan 8.250 nan 0.000 0.534 296 R N 1.383 121.952 120.500 0.115 0.000 2.643 296 R HA 0.139 4.486 4.340 0.011 0.000 0.270 296 R C 0.286 176.647 176.300 0.102 0.000 1.061 296 R CA -0.157 56.019 56.100 0.126 0.000 1.107 296 R CB 0.517 30.919 30.300 0.170 0.000 0.999 296 R HN 0.103 nan 8.270 nan 0.000 0.460 297 I N 1.792 122.417 120.570 0.092 0.000 2.752 297 I HA -0.070 4.106 4.170 0.011 0.000 0.287 297 I C 0.757 176.935 176.117 0.101 0.000 1.188 297 I CA 0.467 61.820 61.300 0.088 0.000 1.427 297 I CB 0.795 38.842 38.000 0.079 0.000 1.365 297 I HN 0.726 nan 8.210 nan 0.000 0.585 298 T N 3.678 118.292 114.554 0.099 0.000 2.847 298 T HA 0.468 4.825 4.350 0.011 0.000 0.279 298 T C 1.062 175.827 174.700 0.108 0.000 0.984 298 T CA -0.184 61.984 62.100 0.112 0.000 0.988 298 T CB 1.582 70.510 68.868 0.100 0.000 1.040 298 T HN 0.708 nan 8.240 nan 0.000 0.528 299 A N 1.066 123.960 122.820 0.123 0.000 1.883 299 A HA 0.147 4.473 4.320 0.011 0.000 0.217 299 A C 2.673 180.274 177.584 0.029 0.000 1.186 299 A CA 2.032 54.096 52.037 0.046 0.000 0.624 299 A CB -1.636 17.355 19.000 -0.015 0.000 0.822 299 A HN 1.286 nan 8.150 nan 0.000 0.444 300 A N -0.784 122.069 122.820 0.055 0.000 1.908 300 A HA -0.252 4.075 4.320 0.011 0.000 0.218 300 A C 2.130 179.757 177.584 0.071 0.000 1.181 300 A CA 1.881 53.955 52.037 0.062 0.000 0.627 300 A CB -0.630 18.414 19.000 0.073 0.000 0.818 300 A HN 0.661 nan 8.150 nan 0.000 0.445 301 Q N -0.776 119.071 119.800 0.080 0.000 2.119 301 Q HA -0.022 4.325 4.340 0.011 0.000 0.201 301 Q C 2.380 178.450 176.000 0.117 0.000 0.972 301 Q CA 1.365 57.222 55.803 0.090 0.000 0.847 301 Q CB -0.377 28.416 28.738 0.092 0.000 0.903 301 Q HN 0.686 nan 8.270 nan 0.000 0.433 302 A N 0.662 123.557 122.820 0.125 0.000 1.930 302 A HA -0.131 4.195 4.320 0.011 0.000 0.217 302 A C 2.012 179.759 177.584 0.272 0.000 1.175 302 A CA 0.953 53.112 52.037 0.203 0.000 0.627 302 A CB -0.584 18.512 19.000 0.161 0.000 0.815 302 A HN 0.300 nan 8.150 nan 0.000 0.443 303 L N -0.933 120.338 121.223 0.080 0.000 2.191 303 L HA -0.170 4.177 4.340 0.011 0.000 0.212 303 L C 2.735 179.494 176.870 -0.184 0.000 1.103 303 L CA 0.971 55.814 54.840 0.006 0.000 0.769 303 L CB -0.299 41.767 42.059 0.012 0.000 0.908 303 L HN 0.430 nan 8.230 nan 0.000 0.438 304 A N -2.319 120.377 122.820 -0.206 0.000 2.251 304 A HA -0.058 4.269 4.320 0.011 0.000 0.209 304 A C 0.983 178.553 177.584 -0.023 0.000 1.187 304 A CA -0.089 51.740 52.037 -0.347 0.000 0.823 304 A CB -0.594 18.343 19.000 -0.106 0.000 0.846 304 A HN 0.315 nan 8.150 nan 0.000 0.486 305 H N 0.084 119.202 119.070 0.080 0.000 2.815 305 H HA 0.277 4.839 4.556 0.010 0.000 0.350 305 H C 1.442 176.829 175.328 0.097 0.000 1.080 305 H CA 0.468 56.580 56.048 0.107 0.000 1.433 305 H CB 1.146 30.998 29.762 0.149 0.000 1.432 305 H HN 0.166 nan 8.280 nan 0.000 0.592 306 A N 5.138 127.813 122.820 -0.242 0.000 2.084 306 A HA -0.260 4.066 4.320 0.011 0.000 0.221 306 A C 1.953 179.589 177.584 0.086 0.000 1.161 306 A CA 1.297 53.292 52.037 -0.069 0.000 0.653 306 A CB -0.882 18.024 19.000 -0.157 0.000 0.802 306 A HN 0.851 nan 8.150 nan 0.000 0.457 307 Y N -0.479 119.867 120.300 0.077 0.000 2.256 307 Y HA -0.171 4.385 4.550 0.011 0.000 0.288 307 Y C 1.006 176.720 175.900 -0.310 0.000 1.155 307 Y CA 1.265 59.246 58.100 -0.198 0.000 1.203 307 Y CB -0.372 37.804 38.460 -0.473 0.000 0.980 307 Y HN 0.344 nan 8.280 nan 0.000 0.530 308 F N -1.084 118.966 119.950 0.166 0.000 2.668 308 F HA 0.354 4.888 4.527 0.012 0.000 0.297 308 F C 1.923 177.765 175.800 0.070 0.000 1.124 308 F CA 0.096 58.161 58.000 0.108 0.000 1.353 308 F CB -0.421 38.740 39.000 0.268 0.000 0.992 308 F HN 0.039 nan 8.300 nan 0.000 0.524 309 A N 0.908 123.800 122.820 0.119 0.000 1.948 309 A HA -0.295 4.032 4.320 0.011 0.000 0.220 309 A C 2.290 179.859 177.584 -0.026 0.000 1.177 309 A CA 2.223 54.300 52.037 0.067 0.000 0.636 309 A CB -0.643 18.363 19.000 0.010 0.000 0.815 309 A HN 0.622 nan 8.150 nan 0.000 0.449 310 Q N -2.811 116.889 119.800 -0.167 0.000 2.435 310 Q HA -0.023 4.323 4.340 0.011 0.000 0.207 310 Q C 1.263 176.926 176.000 -0.562 0.000 0.956 310 Q CA 1.377 56.945 55.803 -0.393 0.000 0.917 310 Q CB -0.321 28.085 28.738 -0.553 0.000 0.997 310 Q HN 0.776 nan 8.270 nan 0.000 0.497 311 Y N -0.598 119.600 120.300 -0.171 0.000 2.535 311 Y HA 0.180 4.736 4.550 0.010 0.000 0.264 311 Y C 0.875 176.516 175.900 -0.431 0.000 1.087 311 Y CA -0.609 57.227 58.100 -0.440 0.000 1.285 311 Y CB 0.358 38.301 38.460 -0.862 0.000 1.200 311 Y HN 0.225 nan 8.280 nan 0.000 0.514 312 H N 1.852 120.872 119.070 -0.084 0.000 2.964 312 H HA 0.035 4.598 4.556 0.012 0.000 0.328 312 H C -1.019 174.375 175.328 0.109 0.000 1.030 312 H CA 0.665 56.795 56.048 0.136 0.000 1.445 312 H CB 0.614 30.509 29.762 0.223 0.000 1.449 312 H HN 0.164 nan 8.280 nan 0.000 0.581 313 D N 6.718 126.982 120.400 -0.226 0.000 2.478 313 D HA 0.182 4.829 4.640 0.011 0.000 0.240 313 D C -2.199 173.954 176.300 -0.246 0.000 1.364 313 D CA -2.030 51.813 54.000 -0.262 0.000 0.987 313 D CB 1.817 42.585 40.800 -0.053 0.000 1.328 313 D HN 0.276 nan 8.370 nan 0.000 0.584 314 P HA -0.009 nan 4.420 nan 0.000 0.222 314 P C 0.400 177.696 177.300 -0.008 0.000 1.147 314 P CA 0.743 63.787 63.100 -0.094 0.000 0.790 314 P CB 0.432 32.105 31.700 -0.044 0.000 0.780 315 D N -1.539 118.847 120.400 -0.024 0.000 2.339 315 D HA -0.024 4.623 4.640 0.011 0.000 0.217 315 D C 0.376 176.687 176.300 0.018 0.000 1.050 315 D CA 0.775 54.778 54.000 0.004 0.000 0.856 315 D CB -0.029 40.769 40.800 -0.004 0.000 0.922 315 D HN 0.152 nan 8.370 nan 0.000 0.518 316 D N 0.461 120.877 120.400 0.027 0.000 2.804 316 D HA 0.082 4.729 4.640 0.011 0.000 0.308 316 D C -0.703 175.644 176.300 0.079 0.000 1.371 316 D CA -0.114 53.912 54.000 0.043 0.000 0.823 316 D CB 0.078 40.904 40.800 0.044 0.000 1.126 316 D HN -0.113 nan 8.370 nan 0.000 0.467 317 E N 1.462 121.716 120.200 0.091 0.000 3.386 317 E HA 0.225 4.581 4.350 0.011 0.000 0.236 317 E C -2.393 174.294 176.600 0.145 0.000 1.227 317 E CA -1.547 54.927 56.400 0.124 0.000 0.970 317 E CB 1.447 31.229 29.700 0.136 0.000 1.343 317 E HN 0.232 nan 8.360 nan 0.000 0.397 318 P HA 0.038 nan 4.420 nan 0.000 0.272 318 P C -0.000 177.474 177.300 0.290 0.000 1.230 318 P CA -0.309 62.912 63.100 0.203 0.000 0.788 318 P CB 1.002 32.813 31.700 0.186 0.000 0.949 319 V N -1.984 118.052 119.914 0.203 0.000 3.093 319 V HA 0.863 4.990 4.120 0.011 0.000 0.320 319 V C 0.037 176.138 176.094 0.013 0.000 1.093 319 V CA -1.304 61.054 62.300 0.095 0.000 1.016 319 V CB 0.881 32.722 31.823 0.030 0.000 1.096 319 V HN 0.724 nan 8.190 nan 0.000 0.452 320 A N 0.835 123.440 122.820 -0.359 0.000 2.279 320 A HA 0.583 4.910 4.320 0.011 0.000 0.303 320 A C -0.082 177.443 177.584 -0.099 0.000 1.108 320 A CA -0.536 51.205 52.037 -0.493 0.000 0.830 320 A CB 0.059 18.480 19.000 -0.964 0.000 1.106 320 A HN 0.954 nan 8.150 nan 0.000 0.493 321 D N 1.214 121.607 120.400 -0.012 0.000 2.378 321 D HA 0.288 4.935 4.640 0.011 0.000 0.238 321 D C -2.272 174.180 176.300 0.254 0.000 1.180 321 D CA -0.503 53.558 54.000 0.102 0.000 0.895 321 D CB -0.061 40.787 40.800 0.081 0.000 1.192 321 D HN 0.204 nan 8.370 nan 0.000 0.438 322 P HA -0.014 nan 4.420 nan 0.000 0.265 322 P C -0.850 176.560 177.300 0.184 0.000 1.193 322 P CA 0.234 63.425 63.100 0.152 0.000 0.765 322 P CB 0.103 31.859 31.700 0.093 0.000 0.823 323 Y N 2.826 123.049 120.300 -0.129 0.000 2.328 323 Y HA 0.293 4.848 4.550 0.009 0.000 0.333 323 Y C -0.345 175.482 175.900 -0.121 0.000 0.958 323 Y CA -1.055 56.829 58.100 -0.359 0.000 1.167 323 Y CB 0.792 38.867 38.460 -0.641 0.000 1.151 323 Y HN 0.245 nan 8.280 nan 0.000 0.470 324 D N 5.884 126.013 120.400 -0.452 0.000 2.365 324 D HA 0.061 4.708 4.640 0.011 0.000 0.237 324 D C -0.241 175.780 176.300 -0.465 0.000 1.190 324 D CA 0.019 53.830 54.000 -0.316 0.000 0.867 324 D CB 0.819 41.549 40.800 -0.118 0.000 1.050 324 D HN 0.847 nan 8.370 nan 0.000 0.491 325 Q N 1.577 121.153 119.800 -0.373 0.000 2.182 325 Q HA 0.121 4.467 4.340 0.011 0.000 0.270 325 Q C 0.831 176.659 176.000 -0.287 0.000 0.861 325 Q CA -0.420 55.186 55.803 -0.328 0.000 1.098 325 Q CB 0.198 28.753 28.738 -0.304 0.000 1.188 325 Q HN 0.285 nan 8.270 nan 0.000 0.464 326 S N 0.615 116.264 115.700 -0.085 0.000 2.442 326 S HA -0.210 4.267 4.470 0.011 0.000 0.236 326 S C 1.630 176.244 174.600 0.024 0.000 1.007 326 S CA 0.855 59.032 58.200 -0.038 0.000 0.965 326 S CB -0.902 62.306 63.200 0.013 0.000 0.773 326 S HN 0.660 nan 8.310 nan 0.000 0.504 327 F N 2.181 122.208 119.950 0.128 0.000 2.250 327 F HA 0.101 4.634 4.527 0.010 0.000 0.301 327 F C 2.028 178.022 175.800 0.322 0.000 1.077 327 F CA 1.018 59.192 58.000 0.290 0.000 1.348 327 F CB -0.661 38.651 39.000 0.519 0.000 1.040 327 F HN 0.059 nan 8.300 nan 0.000 0.509 328 E N 1.088 120.895 120.200 -0.654 0.000 2.153 328 E HA -0.153 4.203 4.350 0.011 0.000 0.194 328 E C 2.161 178.702 176.600 -0.099 0.000 0.988 328 E CA 1.506 57.631 56.400 -0.459 0.000 0.811 328 E CB -0.458 28.925 29.700 -0.529 0.000 0.746 328 E HN 0.639 nan 8.360 nan 0.000 0.466 329 S N -0.127 115.542 115.700 -0.052 0.000 2.577 329 S HA 0.146 4.622 4.470 0.011 0.000 0.219 329 S C 0.838 175.479 174.600 0.068 0.000 0.962 329 S CA -0.372 57.829 58.200 0.002 0.000 0.921 329 S CB 0.318 63.501 63.200 -0.029 0.000 0.789 329 S HN -0.017 nan 8.310 nan 0.000 0.497 330 R N 1.581 122.175 120.500 0.157 0.000 2.368 330 R HA 0.312 4.658 4.340 0.011 0.000 0.302 330 R C -1.469 174.980 176.300 0.249 0.000 1.002 330 R CA -0.428 55.771 56.100 0.166 0.000 0.929 330 R CB 0.527 30.925 30.300 0.163 0.000 1.073 330 R HN 0.169 nan 8.270 nan 0.000 0.464 331 D N 5.679 126.154 120.400 0.124 0.000 2.329 331 D HA 0.301 4.947 4.640 0.011 0.000 0.232 331 D C -0.350 175.952 176.300 0.003 0.000 1.088 331 D CA -0.102 53.983 54.000 0.142 0.000 0.835 331 D CB 1.396 42.249 40.800 0.088 0.000 1.078 331 D HN 0.338 nan 8.370 nan 0.000 0.495 332 L N 1.218 122.429 121.223 -0.020 0.000 2.303 332 L HA 0.507 4.853 4.340 0.011 0.000 0.256 332 L C 0.072 176.865 176.870 -0.129 0.000 1.034 332 L CA -1.075 53.554 54.840 -0.351 0.000 0.832 332 L CB 1.808 43.177 42.059 -1.150 0.000 1.403 332 L HN 0.046 nan 8.230 nan 0.000 0.419 333 L N 0.864 121.990 121.223 -0.162 0.000 2.456 333 L HA 0.286 4.632 4.340 0.011 0.000 0.257 333 L C 1.310 178.219 176.870 0.064 0.000 1.162 333 L CA -0.323 54.507 54.840 -0.015 0.000 0.808 333 L CB 0.833 42.864 42.059 -0.045 0.000 1.136 333 L HN 0.571 nan 8.230 nan 0.000 0.466 334 I N 0.400 121.054 120.570 0.140 0.000 2.118 334 I HA -0.317 3.860 4.170 0.011 0.000 0.241 334 I C 1.678 177.853 176.117 0.096 0.000 1.070 334 I CA 1.474 62.888 61.300 0.191 0.000 1.327 334 I CB -0.212 37.861 38.000 0.123 0.000 1.034 334 I HN 0.737 nan 8.210 nan 0.000 0.405 335 D N 0.434 120.830 120.400 -0.006 0.000 2.218 335 D HA -0.148 4.499 4.640 0.011 0.000 0.204 335 D C 2.116 178.363 176.300 -0.089 0.000 0.976 335 D CA 0.995 54.953 54.000 -0.071 0.000 0.853 335 D CB -0.126 40.629 40.800 -0.076 0.000 0.939 335 D HN 0.464 nan 8.370 nan 0.000 0.481 336 E N -0.659 119.466 120.200 -0.124 0.000 2.072 336 E HA -0.112 4.245 4.350 0.011 0.000 0.190 336 E C 2.041 178.494 176.600 -0.245 0.000 0.982 336 E CA 0.503 56.764 56.400 -0.232 0.000 0.803 336 E CB -0.142 29.345 29.700 -0.354 0.000 0.755 336 E HN 0.407 nan 8.360 nan 0.000 0.453 337 W N 1.659 122.904 121.300 -0.091 0.000 2.363 337 W HA -0.124 4.542 4.660 0.010 0.000 0.296 337 W C 2.460 178.962 176.519 -0.028 0.000 1.212 337 W CA 0.604 57.888 57.345 -0.101 0.000 1.260 337 W CB 0.068 29.539 29.460 0.018 0.000 1.131 337 W HN -0.000 nan 8.180 nan 0.000 0.530 338 K N 0.126 120.603 120.400 0.128 0.000 2.057 338 K HA -0.198 4.128 4.320 0.011 0.000 0.207 338 K C 2.359 178.991 176.600 0.054 0.000 1.049 338 K CA 1.683 57.877 56.287 -0.156 0.000 0.931 338 K CB -0.467 31.734 32.500 -0.498 0.000 0.714 338 K HN -0.047 nan 8.250 nan 0.000 0.440 339 S N 0.438 116.142 115.700 0.007 0.000 2.383 339 S HA -0.052 4.425 4.470 0.011 0.000 0.227 339 S C 1.879 176.529 174.600 0.082 0.000 1.026 339 S CA 0.868 59.091 58.200 0.038 0.000 0.981 339 S CB -0.199 62.980 63.200 -0.034 0.000 0.818 339 S HN 0.314 nan 8.310 nan 0.000 0.472 340 L N 0.724 121.953 121.223 0.009 0.000 2.046 340 L HA -0.110 4.237 4.340 0.011 0.000 0.208 340 L C 2.753 179.769 176.870 0.244 0.000 1.077 340 L CA 1.654 56.485 54.840 -0.015 0.000 0.747 340 L CB -1.074 40.724 42.059 -0.434 0.000 0.896 340 L HN 0.342 nan 8.230 nan 0.000 0.432 341 T N -1.423 113.361 114.554 0.382 0.000 2.746 341 T HA -0.258 4.099 4.350 0.011 0.000 0.267 341 T C 1.693 176.608 174.700 0.359 0.000 1.039 341 T CA 1.416 63.845 62.100 0.549 0.000 1.142 341 T CB -0.397 68.921 68.868 0.751 0.000 0.866 341 T HN 0.267 nan 8.240 nan 0.000 0.444 342 Y N 2.410 122.762 120.300 0.086 0.000 2.128 342 Y HA -0.186 4.371 4.550 0.012 0.000 0.284 342 Y C 2.060 177.872 175.900 -0.147 0.000 1.154 342 Y CA 1.398 59.297 58.100 -0.335 0.000 1.149 342 Y CB -0.535 37.650 38.460 -0.457 0.000 0.976 342 Y HN 0.150 nan 8.280 nan 0.000 0.505 343 D N -0.015 120.371 120.400 -0.022 0.000 2.123 343 D HA -0.179 4.468 4.640 0.011 0.000 0.196 343 D C 2.015 178.296 176.300 -0.032 0.000 0.992 343 D CA 1.601 55.571 54.000 -0.050 0.000 0.833 343 D CB -0.186 40.641 40.800 0.045 0.000 0.954 343 D HN 0.465 nan 8.370 nan 0.000 0.455 344 E N 0.275 120.514 120.200 0.065 0.000 2.152 344 E HA -0.067 4.290 4.350 0.011 0.000 0.192 344 E C 2.435 179.076 176.600 0.069 0.000 0.983 344 E CA 0.202 56.661 56.400 0.099 0.000 0.818 344 E CB -0.098 29.692 29.700 0.150 0.000 0.758 344 E HN 0.182 nan 8.360 nan 0.000 0.467 345 V N 1.906 121.810 119.914 -0.016 0.000 2.270 345 V HA -0.226 3.901 4.120 0.011 0.000 0.245 345 V C 2.350 178.407 176.094 -0.062 0.000 1.043 345 V CA 1.219 63.493 62.300 -0.044 0.000 1.014 345 V CB -0.362 31.394 31.823 -0.112 0.000 0.645 345 V HN 0.204 nan 8.190 nan 0.000 0.447 346 I N 1.327 121.746 120.570 -0.252 0.000 2.394 346 I HA -0.135 4.042 4.170 0.011 0.000 0.251 346 I C 2.451 178.541 176.117 -0.045 0.000 1.136 346 I CA 2.074 63.246 61.300 -0.214 0.000 1.425 346 I CB -1.384 36.370 38.000 -0.410 0.000 1.079 346 I HN 0.542 nan 8.210 nan 0.000 0.425 347 S N -0.051 115.644 115.700 -0.008 0.000 2.593 347 S HA -0.008 4.468 4.470 0.011 0.000 0.217 347 S C 0.731 175.380 174.600 0.081 0.000 0.966 347 S CA -0.464 57.754 58.200 0.031 0.000 0.914 347 S CB -0.903 62.314 63.200 0.028 0.000 0.776 347 S HN 0.229 nan 8.310 nan 0.000 0.523 348 F N 3.098 123.047 119.950 -0.001 0.000 2.578 348 F HA 0.377 4.912 4.527 0.013 0.000 0.376 348 F C -0.365 175.453 175.800 0.029 0.000 1.085 348 F CA -0.303 57.713 58.000 0.027 0.000 1.260 348 F CB 0.589 39.615 39.000 0.043 0.000 1.095 348 F HN -0.066 nan 8.300 nan 0.000 0.573 349 V N 8.434 127.846 119.914 -0.837 0.000 2.409 349 V HA 0.345 4.471 4.120 0.011 0.000 0.291 349 V C -1.946 173.522 176.094 -1.044 0.000 1.020 349 V CA -1.730 60.178 62.300 -0.655 0.000 0.848 349 V CB 1.268 32.898 31.823 -0.321 0.000 0.990 349 V HN 0.679 nan 8.190 nan 0.000 0.430 350 P HA 0.278 nan 4.420 nan 0.000 0.272 350 P C -2.526 174.680 177.300 -0.156 0.000 1.223 350 P CA -1.045 61.904 63.100 -0.252 0.000 0.784 350 P CB -0.008 31.725 31.700 0.055 0.000 0.923 351 P HA 0.299 nan 4.420 nan 0.000 0.274 351 P C -2.270 175.028 177.300 -0.002 0.000 1.237 351 P CA -1.115 61.977 63.100 -0.013 0.000 0.793 351 P CB -1.042 30.686 31.700 0.047 0.000 0.977 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 352 P CB 0.000 31.698 31.700 -0.004 0.000 0.726