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 3fly_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 HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.635 176.600 0.059 0.000 1.382 4 E CA 0.000 56.424 56.400 0.041 0.000 0.976 4 E CB 0.000 29.719 29.700 0.031 0.000 0.812 5 R N 2.471 123.021 120.500 0.083 0.000 2.370 5 R HA 0.212 4.560 4.340 0.013 0.000 0.309 5 R C -1.895 174.476 176.300 0.118 0.000 1.059 5 R CA -0.970 55.211 56.100 0.135 0.000 0.981 5 R CB 0.206 30.601 30.300 0.158 0.000 0.972 5 R HN 0.238 nan 8.270 nan 0.000 0.437 6 P HA 0.089 nan 4.420 nan 0.000 0.274 6 P C -0.810 176.525 177.300 0.059 0.000 1.256 6 P CA -0.337 62.752 63.100 -0.018 0.000 0.795 6 P CB 0.629 32.212 31.700 -0.196 0.000 1.038 7 T N 1.305 115.861 114.554 0.004 0.000 2.832 7 T HA 0.340 4.698 4.350 0.013 0.000 0.296 7 T C -0.070 174.653 174.700 0.037 0.000 0.968 7 T CA 0.283 62.444 62.100 0.101 0.000 1.107 7 T CB -0.253 68.652 68.868 0.062 0.000 0.916 7 T HN 0.116 nan 8.240 nan 0.000 0.517 8 F N 2.644 122.617 119.950 0.038 0.000 2.425 8 F HA 0.562 5.097 4.527 0.013 0.000 0.331 8 F C 0.079 175.963 175.800 0.141 0.000 1.085 8 F CA -1.169 56.852 58.000 0.037 0.000 1.028 8 F CB 1.062 40.051 39.000 -0.017 0.000 1.177 8 F HN 0.588 nan 8.300 nan 0.000 0.487 9 Y N -0.456 119.930 120.300 0.143 0.000 2.545 9 Y HA 0.809 5.367 4.550 0.013 0.000 0.348 9 Y C -0.907 175.081 175.900 0.147 0.000 1.002 9 Y CA -1.610 56.560 58.100 0.118 0.000 1.039 9 Y CB 1.273 39.771 38.460 0.063 0.000 1.271 9 Y HN 0.496 nan 8.280 nan 0.000 0.467 10 R N 2.191 122.775 120.500 0.140 0.000 2.540 10 R HA 0.485 4.833 4.340 0.013 0.000 0.287 10 R C -1.248 175.120 176.300 0.114 0.000 0.980 10 R CA -0.923 55.228 56.100 0.085 0.000 0.966 10 R CB 1.668 32.042 30.300 0.123 0.000 1.106 10 R HN 0.862 nan 8.270 nan 0.000 0.480 11 Q N 1.521 121.386 119.800 0.109 0.000 2.364 11 Q HA 0.091 4.439 4.340 0.013 0.000 0.257 11 Q C -1.756 174.333 176.000 0.149 0.000 0.956 11 Q CA -0.452 55.425 55.803 0.124 0.000 0.924 11 Q CB 2.143 30.938 28.738 0.096 0.000 1.413 11 Q HN 0.637 nan 8.270 nan 0.000 0.418 12 E N 4.044 124.313 120.200 0.115 0.000 2.229 12 E HA 0.314 4.672 4.350 0.013 0.000 0.283 12 E C -0.640 175.985 176.600 0.041 0.000 1.030 12 E CA 0.106 56.577 56.400 0.118 0.000 0.836 12 E CB 0.775 30.533 29.700 0.096 0.000 1.068 12 E HN 0.685 nan 8.360 nan 0.000 0.401 13 L N 3.310 124.541 121.223 0.012 0.000 3.414 13 L HA 0.217 4.565 4.340 0.013 0.000 0.172 13 L C 0.513 177.360 176.870 -0.039 0.000 1.268 13 L CA -0.535 54.229 54.840 -0.127 0.000 0.871 13 L CB 0.118 41.887 42.059 -0.484 0.000 1.470 13 L HN 0.438 nan 8.230 nan 0.000 0.600 14 N N 2.115 120.827 118.700 0.020 0.000 3.303 14 N HA 0.070 4.818 4.740 0.013 0.000 0.304 14 N C -0.457 175.124 175.510 0.119 0.000 1.302 14 N CA 0.147 53.246 53.050 0.083 0.000 1.213 14 N CB 0.229 38.800 38.487 0.141 0.000 1.481 14 N HN 0.249 nan 8.380 nan 0.000 0.546 15 K N -1.356 119.095 120.400 0.085 0.000 3.193 15 K HA -0.158 4.170 4.320 0.013 0.000 0.294 15 K C -0.519 176.146 176.600 0.108 0.000 1.185 15 K CA 0.890 57.224 56.287 0.079 0.000 0.866 15 K CB -1.459 31.074 32.500 0.055 0.000 1.227 15 K HN 0.315 nan 8.250 nan 0.000 0.467 16 T N 0.328 114.991 114.554 0.182 0.000 2.909 16 T HA 0.533 4.891 4.350 0.013 0.000 0.299 16 T C 0.078 174.975 174.700 0.328 0.000 1.073 16 T CA -0.810 61.421 62.100 0.217 0.000 0.999 16 T CB 1.876 70.883 68.868 0.233 0.000 1.098 16 T HN 0.088 nan 8.240 nan 0.000 0.477 17 I N 2.330 123.038 120.570 0.229 0.000 2.379 17 I HA 0.212 4.390 4.170 0.013 0.000 0.290 17 I C -0.733 175.581 176.117 0.329 0.000 1.063 17 I CA -0.218 61.233 61.300 0.253 0.000 1.351 17 I CB 0.445 38.534 38.000 0.148 0.000 1.410 17 I HN 0.508 nan 8.210 nan 0.000 0.505 18 W N 5.909 127.276 121.300 0.112 0.000 2.349 18 W HA 0.386 5.053 4.660 0.013 0.000 0.309 18 W C 0.261 176.812 176.519 0.053 0.000 1.083 18 W CA -0.599 56.856 57.345 0.184 0.000 1.224 18 W CB 0.787 30.337 29.460 0.149 0.000 1.256 18 W HN 0.381 nan 8.180 nan 0.000 0.461 19 E N 3.463 123.794 120.200 0.219 0.000 2.102 19 E HA 0.475 4.833 4.350 0.013 0.000 0.263 19 E C -1.061 175.547 176.600 0.013 0.000 0.894 19 E CA -0.495 55.959 56.400 0.090 0.000 0.746 19 E CB 0.888 30.674 29.700 0.144 0.000 1.129 19 E HN 0.340 nan 8.360 nan 0.000 0.416 20 V N 1.505 121.330 119.914 -0.148 0.000 2.962 20 V HA 0.705 4.833 4.120 0.013 0.000 0.313 20 V C -2.781 172.937 176.094 -0.627 0.000 1.099 20 V CA -2.904 59.151 62.300 -0.408 0.000 0.971 20 V CB 1.598 33.282 31.823 -0.231 0.000 1.028 20 V HN 0.506 nan 8.190 nan 0.000 0.430 21 P HA 0.168 nan 4.420 nan 0.000 0.267 21 P C 0.624 177.776 177.300 -0.247 0.000 1.200 21 P CA 0.256 62.821 63.100 -0.891 0.000 0.772 21 P CB 0.425 31.578 31.700 -0.912 0.000 0.855 22 E N 2.401 122.525 120.200 -0.126 0.000 2.171 22 E HA -0.282 4.076 4.350 0.013 0.000 0.197 22 E C 1.878 178.421 176.600 -0.096 0.000 0.997 22 E CA 1.013 57.408 56.400 -0.009 0.000 0.810 22 E CB -0.200 29.445 29.700 -0.092 0.000 0.738 22 E HN 0.507 nan 8.360 nan 0.000 0.467 23 R N 0.617 120.948 120.500 -0.281 0.000 2.170 23 R HA -0.158 4.190 4.340 0.013 0.000 0.242 23 R C 0.241 176.304 176.300 -0.394 0.000 1.145 23 R CA 1.045 56.901 56.100 -0.406 0.000 0.984 23 R CB -0.635 29.291 30.300 -0.625 0.000 0.869 23 R HN 0.157 nan 8.270 nan 0.000 0.455 24 Y N 2.115 122.407 120.300 -0.013 0.000 2.383 24 Y HA 0.259 4.817 4.550 0.013 0.000 0.344 24 Y C 0.386 176.394 175.900 0.181 0.000 0.986 24 Y CA -0.813 57.320 58.100 0.056 0.000 1.175 24 Y CB 0.941 39.420 38.460 0.032 0.000 1.152 24 Y HN 0.021 nan 8.280 nan 0.000 0.511 25 Q N 1.902 121.888 119.800 0.310 0.000 2.416 25 Q HA 0.307 4.655 4.340 0.013 0.000 0.279 25 Q C -0.306 175.838 176.000 0.239 0.000 1.101 25 Q CA -1.014 54.945 55.803 0.260 0.000 0.830 25 Q CB 1.784 30.635 28.738 0.188 0.000 1.402 25 Q HN 0.739 nan 8.270 nan 0.000 0.445 26 N N 0.182 118.981 118.700 0.166 0.000 2.714 26 N HA -0.194 4.554 4.740 0.013 0.000 0.253 26 N C -0.887 174.676 175.510 0.089 0.000 1.024 26 N CA 0.357 53.471 53.050 0.107 0.000 0.726 26 N CB -1.504 37.032 38.487 0.081 0.000 0.908 26 N HN 0.354 nan 8.380 nan 0.000 0.542 27 L N 0.259 121.529 121.223 0.078 0.000 2.462 27 L HA 0.253 4.601 4.340 0.013 0.000 0.272 27 L C 0.886 177.708 176.870 -0.081 0.000 1.166 27 L CA 0.832 55.664 54.840 -0.014 0.000 0.880 27 L CB 1.070 43.088 42.059 -0.069 0.000 1.142 27 L HN 0.272 nan 8.230 nan 0.000 0.473 28 S N 4.498 120.135 115.700 -0.105 0.000 2.614 28 S HA 0.601 5.079 4.470 0.013 0.000 0.275 28 S C -2.716 171.805 174.600 -0.131 0.000 1.161 28 S CA -1.315 56.822 58.200 -0.105 0.000 0.969 28 S CB 1.475 64.648 63.200 -0.046 0.000 1.059 28 S HN 0.237 nan 8.310 nan 0.000 0.482 29 P HA 0.052 nan 4.420 nan 0.000 0.264 29 P C 0.448 177.710 177.300 -0.064 0.000 1.183 29 P CA -0.038 62.986 63.100 -0.126 0.000 0.763 29 P CB 0.509 32.145 31.700 -0.105 0.000 0.807 30 V N 0.188 120.077 119.914 -0.042 0.000 3.398 30 V HA 0.652 4.780 4.120 0.013 0.000 0.298 30 V C 0.543 176.631 176.094 -0.011 0.000 1.496 30 V CA 0.452 62.740 62.300 -0.020 0.000 1.044 30 V CB -0.219 31.599 31.823 -0.009 0.000 0.880 30 V HN 0.813 nan 8.190 nan 0.000 0.443 31 G N 0.202 108.996 108.800 -0.009 0.000 2.331 31 G HA2 0.094 4.062 3.960 0.013 0.000 0.479 31 G HA3 0.094 4.062 3.960 0.013 0.000 0.479 31 G C -0.628 174.270 174.900 -0.002 0.000 1.262 31 G CA -0.282 44.814 45.100 -0.006 0.000 1.029 31 G HN 0.502 nan 8.290 nan 0.000 0.487 32 S N -0.038 115.653 115.700 -0.015 0.000 2.545 32 S HA 0.676 5.154 4.470 0.013 0.000 0.275 32 S C 0.825 175.393 174.600 -0.054 0.000 1.299 32 S CA 0.397 58.580 58.200 -0.029 0.000 1.048 32 S CB 1.213 64.390 63.200 -0.038 0.000 0.938 32 S HN 1.500 nan 8.310 nan 0.000 0.496 33 G N 0.562 109.318 108.800 -0.073 0.000 2.932 33 G HA2 0.652 4.620 3.960 0.013 0.000 0.283 33 G HA3 0.652 4.620 3.960 0.013 0.000 0.283 33 G C -0.736 174.036 174.900 -0.212 0.000 1.336 33 G CA -0.911 44.114 45.100 -0.124 0.000 1.056 33 G HN 0.890 nan 8.290 nan 0.000 0.522 34 A N -0.759 121.864 122.820 -0.328 0.000 2.476 34 A HA 0.478 4.806 4.320 0.013 0.000 0.275 34 A C -0.171 177.088 177.584 -0.541 0.000 1.133 34 A CA 0.070 51.720 52.037 -0.645 0.000 0.797 34 A CB -0.970 17.539 19.000 -0.819 0.000 1.081 34 A HN 1.375 nan 8.150 nan 0.000 0.510 35 Y N -0.596 119.604 120.300 -0.167 0.000 4.490 35 Y HA -0.177 4.381 4.550 0.013 0.000 0.233 35 Y C 0.865 176.665 175.900 -0.166 0.000 1.101 35 Y CA 0.986 58.980 58.100 -0.176 0.000 2.010 35 Y CB -1.790 36.544 38.460 -0.210 0.000 1.622 35 Y HN 1.686 nan 8.280 nan 0.000 0.675 36 G N -1.150 107.622 108.800 -0.047 0.000 2.368 36 G HA2 0.544 4.512 3.960 0.013 0.000 0.293 36 G HA3 0.544 4.512 3.960 0.013 0.000 0.293 36 G C -0.821 174.060 174.900 -0.033 0.000 1.467 36 G CA -0.471 44.588 45.100 -0.068 0.000 0.804 36 G HN 0.725 nan 8.290 nan 0.000 0.535 37 S N -1.092 114.624 115.700 0.027 0.000 2.585 37 S HA 0.754 5.232 4.470 0.013 0.000 0.277 37 S C -0.204 174.521 174.600 0.208 0.000 1.241 37 S CA -0.679 57.592 58.200 0.118 0.000 1.041 37 S CB 1.809 65.129 63.200 0.199 0.000 0.987 37 S HN 1.073 nan 8.310 nan 0.000 0.512 38 V N 1.585 121.584 119.914 0.142 0.000 2.459 38 V HA 0.454 4.582 4.120 0.013 0.000 0.295 38 V C -0.211 175.922 176.094 0.065 0.000 1.029 38 V CA -0.728 61.652 62.300 0.134 0.000 0.874 38 V CB 1.111 32.961 31.823 0.046 0.000 0.985 38 V HN 1.134 nan 8.190 nan 0.000 0.438 39 C N 3.786 123.112 119.300 0.044 0.000 2.417 39 C HA 0.830 5.298 4.460 0.013 0.000 0.324 39 C C 0.793 175.762 174.990 -0.034 0.000 1.240 39 C CA -0.746 58.197 59.018 -0.126 0.000 1.632 39 C CB 1.109 28.576 27.740 -0.454 0.000 2.241 39 C HN 1.023 nan 8.230 nan 0.000 0.499 40 A N 2.472 125.273 122.820 -0.031 0.000 2.340 40 A HA 0.831 5.159 4.320 0.013 0.000 0.268 40 A C 0.039 177.645 177.584 0.037 0.000 1.100 40 A CA 0.192 52.239 52.037 0.018 0.000 0.803 40 A CB 0.376 19.391 19.000 0.025 0.000 1.043 40 A HN 1.552 nan 8.150 nan 0.000 0.488 41 A N 0.696 123.573 122.820 0.094 0.000 2.599 41 A HA 0.661 4.989 4.320 0.013 0.000 0.290 41 A C -1.411 176.321 177.584 0.246 0.000 1.101 41 A CA -0.479 51.654 52.037 0.161 0.000 0.674 41 A CB 0.712 19.811 19.000 0.166 0.000 1.277 41 A HN 1.436 nan 8.150 nan 0.000 0.419 42 F N 1.502 121.528 119.950 0.125 0.000 2.388 42 F HA 0.512 5.048 4.527 0.014 0.000 0.358 42 F C -0.193 175.693 175.800 0.143 0.000 1.122 42 F CA -0.676 57.390 58.000 0.109 0.000 1.056 42 F CB 1.156 40.193 39.000 0.062 0.000 1.155 42 F HN 0.540 nan 8.300 nan 0.000 0.461 43 D N 4.190 124.323 120.400 -0.444 0.000 2.393 43 D HA 0.072 4.720 4.640 0.013 0.000 0.232 43 D C 1.274 177.115 176.300 -0.764 0.000 1.192 43 D CA 0.102 53.860 54.000 -0.404 0.000 0.882 43 D CB 1.110 41.815 40.800 -0.157 0.000 1.038 43 D HN 0.685 nan 8.370 nan 0.000 0.499 44 T N 1.353 115.617 114.554 -0.484 0.000 2.962 44 T HA -0.113 4.245 4.350 0.013 0.000 0.270 44 T C 1.487 176.057 174.700 -0.218 0.000 1.088 44 T CA 0.653 62.598 62.100 -0.258 0.000 1.127 44 T CB 0.061 68.919 68.868 -0.018 0.000 0.883 44 T HN 0.199 nan 8.240 nan 0.000 0.493 45 K N 1.296 121.536 120.400 -0.265 0.000 2.167 45 K HA 0.022 4.350 4.320 0.013 0.000 0.203 45 K C 2.477 178.990 176.600 -0.145 0.000 1.052 45 K CA 1.675 57.852 56.287 -0.184 0.000 0.956 45 K CB -0.297 32.084 32.500 -0.199 0.000 0.735 45 K HN 0.730 nan 8.250 nan 0.000 0.451 46 T N -4.284 110.158 114.554 -0.186 0.000 2.971 46 T HA 0.218 4.576 4.350 0.013 0.000 0.252 46 T C 1.305 175.929 174.700 -0.128 0.000 1.022 46 T CA 0.610 62.636 62.100 -0.122 0.000 0.980 46 T CB 0.620 69.433 68.868 -0.093 0.000 1.044 46 T HN 0.235 nan 8.240 nan 0.000 0.501 47 G N 1.651 110.289 108.800 -0.270 0.000 2.153 47 G HA2 -0.208 3.760 3.960 0.013 0.000 0.252 47 G HA3 -0.208 3.760 3.960 0.013 0.000 0.252 47 G C -0.121 174.686 174.900 -0.156 0.000 0.994 47 G CA 0.350 45.322 45.100 -0.214 0.000 0.698 47 G HN 0.649 nan 8.290 nan 0.000 0.521 48 L N 0.013 121.094 121.223 -0.236 0.000 2.325 48 L HA 0.529 4.877 4.340 0.013 0.000 0.279 48 L C 1.200 178.037 176.870 -0.055 0.000 1.054 48 L CA -1.007 53.799 54.840 -0.058 0.000 0.804 48 L CB 1.048 43.094 42.059 -0.021 0.000 1.200 48 L HN 0.065 nan 8.230 nan 0.000 0.436 49 R N 2.054 122.623 120.500 0.115 0.000 2.347 49 R HA 0.384 4.732 4.340 0.013 0.000 0.304 49 R C -0.669 175.693 176.300 0.103 0.000 1.072 49 R CA -0.301 55.894 56.100 0.158 0.000 0.980 49 R CB 0.969 31.377 30.300 0.181 0.000 0.986 49 R HN 0.489 nan 8.270 nan 0.000 0.448 50 V N -0.602 119.366 119.914 0.090 0.000 2.914 50 V HA 0.854 4.982 4.120 0.013 0.000 0.314 50 V C -0.400 175.724 176.094 0.050 0.000 1.084 50 V CA -1.239 61.093 62.300 0.054 0.000 0.963 50 V CB 2.009 33.859 31.823 0.044 0.000 1.025 50 V HN 0.768 nan 8.190 nan 0.000 0.432 51 A N 2.733 125.572 122.820 0.032 0.000 2.260 51 A HA 0.798 5.126 4.320 0.013 0.000 0.314 51 A C -0.485 177.109 177.584 0.016 0.000 1.257 51 A CA -0.586 51.469 52.037 0.030 0.000 0.871 51 A CB 0.988 20.007 19.000 0.031 0.000 1.166 51 A HN 1.288 nan 8.150 nan 0.000 0.522 52 V N 3.685 123.635 119.914 0.060 0.000 2.347 52 V HA 0.352 4.480 4.120 0.013 0.000 0.280 52 V C 0.241 176.485 176.094 0.251 0.000 1.021 52 V CA -0.590 61.783 62.300 0.122 0.000 0.847 52 V CB 1.317 33.265 31.823 0.209 0.000 0.990 52 V HN 0.860 nan 8.190 nan 0.000 0.444 53 K N 4.793 125.241 120.400 0.081 0.000 2.293 53 K HA 0.397 4.725 4.320 0.013 0.000 0.267 53 K C -0.398 176.065 176.600 -0.229 0.000 1.010 53 K CA -0.656 55.640 56.287 0.016 0.000 0.875 53 K CB 1.050 33.510 32.500 -0.066 0.000 1.106 53 K HN 0.634 nan 8.250 nan 0.000 0.450 54 K N 6.353 126.476 120.400 -0.462 0.000 2.262 54 K HA 0.212 4.540 4.320 0.013 0.000 0.282 54 K C -0.382 175.866 176.600 -0.587 0.000 1.066 54 K CA -0.503 55.206 56.287 -0.963 0.000 0.901 54 K CB 0.560 32.022 32.500 -1.730 0.000 1.089 54 K HN 0.587 nan 8.250 nan 0.000 0.476 55 L N 3.653 124.553 121.223 -0.538 0.000 2.453 55 L HA 0.057 4.405 4.340 0.013 0.000 0.272 55 L C 0.440 177.094 176.870 -0.360 0.000 1.182 55 L CA -0.218 54.402 54.840 -0.366 0.000 0.858 55 L CB 0.963 42.811 42.059 -0.351 0.000 1.120 55 L HN 0.709 nan 8.230 nan 0.000 0.474 56 S N 2.644 118.204 115.700 -0.235 0.000 2.489 56 S HA 0.389 4.867 4.470 0.013 0.000 0.277 56 S C 0.166 174.658 174.600 -0.179 0.000 1.230 56 S CA -0.949 57.137 58.200 -0.191 0.000 1.053 56 S CB 1.112 64.249 63.200 -0.106 0.000 0.955 56 S HN 0.582 nan 8.310 nan 0.000 0.488 57 R N 2.019 122.398 120.500 -0.201 0.000 2.879 57 R HA -0.115 4.233 4.340 0.013 0.000 0.241 57 R C -1.746 174.400 176.300 -0.257 0.000 0.845 57 R CA 0.613 56.591 56.100 -0.204 0.000 0.599 57 R CB -1.432 28.768 30.300 -0.166 0.000 1.213 57 R HN 0.647 nan 8.270 nan 0.000 0.510 58 P HA -0.155 nan 4.420 nan 0.000 0.223 58 P C 0.149 176.951 177.300 -0.830 0.000 1.151 58 P CA 1.373 64.021 63.100 -0.754 0.000 0.787 58 P CB 0.181 31.159 31.700 -1.204 0.000 0.788 59 F N -0.272 119.613 119.950 -0.108 0.000 2.835 59 F HA 0.275 4.810 4.527 0.013 0.000 0.342 59 F C 1.991 177.734 175.800 -0.094 0.000 1.202 59 F CA -0.617 57.337 58.000 -0.077 0.000 1.240 59 F CB -0.086 38.854 39.000 -0.101 0.000 1.005 59 F HN -0.133 nan 8.300 nan 0.000 0.507 60 Q N 0.411 120.173 119.800 -0.064 0.000 2.311 60 Q HA 0.078 4.426 4.340 0.013 0.000 0.203 60 Q C 0.607 176.521 176.000 -0.143 0.000 0.954 60 Q CA 0.877 56.588 55.803 -0.153 0.000 0.885 60 Q CB 0.303 28.859 28.738 -0.303 0.000 0.963 60 Q HN 0.322 nan 8.270 nan 0.000 0.471 61 S N -1.780 113.866 115.700 -0.090 0.000 2.625 61 S HA 0.387 4.865 4.470 0.013 0.000 0.271 61 S C 0.487 175.146 174.600 0.099 0.000 1.161 61 S CA -0.891 57.308 58.200 -0.001 0.000 0.820 61 S CB 0.373 63.561 63.200 -0.019 0.000 1.137 61 S HN 0.150 nan 8.310 nan 0.000 0.470 62 I N 1.039 121.675 120.570 0.111 0.000 2.208 62 I HA -0.153 4.025 4.170 0.013 0.000 0.245 62 I C 1.905 178.040 176.117 0.029 0.000 1.097 62 I CA 1.130 62.519 61.300 0.148 0.000 1.363 62 I CB -0.369 37.741 38.000 0.183 0.000 1.051 62 I HN 0.596 nan 8.210 nan 0.000 0.413 63 I N 0.429 121.018 120.570 0.032 0.000 2.163 63 I HA -0.298 3.880 4.170 0.013 0.000 0.243 63 I C 2.590 178.619 176.117 -0.146 0.000 1.085 63 I CA 2.011 63.276 61.300 -0.059 0.000 1.347 63 I CB -1.797 36.188 38.000 -0.025 0.000 1.044 63 I HN 0.286 nan 8.210 nan 0.000 0.408 64 H N 0.930 119.893 119.070 -0.177 0.000 2.326 64 H HA 0.014 4.578 4.556 0.013 0.000 0.301 64 H C 2.301 177.497 175.328 -0.220 0.000 1.081 64 H CA 1.684 57.592 56.048 -0.233 0.000 1.334 64 H CB -0.372 29.272 29.762 -0.197 0.000 1.385 64 H HN 0.327 nan 8.280 nan 0.000 0.504 65 A N 0.875 123.721 122.820 0.043 0.000 1.908 65 A HA -0.234 4.094 4.320 0.013 0.000 0.218 65 A C 2.197 179.737 177.584 -0.074 0.000 1.181 65 A CA 1.932 54.067 52.037 0.163 0.000 0.627 65 A CB -0.476 18.751 19.000 0.378 0.000 0.818 65 A HN 0.388 nan 8.150 nan 0.000 0.445 66 K N -0.326 119.786 120.400 -0.479 0.000 2.097 66 K HA -0.161 4.167 4.320 0.013 0.000 0.205 66 K C 2.362 178.747 176.600 -0.358 0.000 1.050 66 K CA 1.300 57.063 56.287 -0.874 0.000 0.938 66 K CB -0.191 31.648 32.500 -1.103 0.000 0.718 66 K HN 0.500 nan 8.250 nan 0.000 0.442 67 R N 0.212 120.527 120.500 -0.308 0.000 2.092 67 R HA -0.092 4.256 4.340 0.013 0.000 0.231 67 R C 1.513 177.686 176.300 -0.211 0.000 1.119 67 R CA 1.863 57.787 56.100 -0.295 0.000 0.970 67 R CB -0.551 29.425 30.300 -0.539 0.000 0.864 67 R HN 0.097 nan 8.270 nan 0.000 0.440 68 T N 0.660 115.099 114.554 -0.191 0.000 2.708 68 T HA -0.179 4.179 4.350 0.013 0.000 0.266 68 T C 1.429 176.134 174.700 0.007 0.000 1.037 68 T CA 1.600 63.623 62.100 -0.129 0.000 1.146 68 T CB -0.537 68.184 68.868 -0.244 0.000 0.865 68 T HN 0.378 nan 8.240 nan 0.000 0.435 69 Y N 2.262 122.535 120.300 -0.045 0.000 2.165 69 Y HA -0.158 4.400 4.550 0.013 0.000 0.286 69 Y C 2.679 178.495 175.900 -0.141 0.000 1.155 69 Y CA 1.602 59.676 58.100 -0.043 0.000 1.164 69 Y CB -0.287 38.163 38.460 -0.018 0.000 0.978 69 Y HN -0.009 nan 8.280 nan 0.000 0.513 70 R N 0.430 120.852 120.500 -0.130 0.000 2.080 70 R HA -0.247 4.101 4.340 0.013 0.000 0.236 70 R C 2.379 178.655 176.300 -0.040 0.000 1.137 70 R CA 2.104 58.192 56.100 -0.019 0.000 0.943 70 R CB -0.514 29.897 30.300 0.186 0.000 0.846 70 R HN 0.570 nan 8.270 nan 0.000 0.431 71 E N 0.050 120.220 120.200 -0.050 0.000 2.077 71 E HA -0.217 4.140 4.350 0.013 0.000 0.193 71 E C 2.003 178.552 176.600 -0.085 0.000 0.989 71 E CA 1.175 57.537 56.400 -0.063 0.000 0.800 71 E CB -0.081 29.594 29.700 -0.041 0.000 0.746 71 E HN 0.275 nan 8.360 nan 0.000 0.452 72 L N 1.270 122.430 121.223 -0.105 0.000 2.017 72 L HA -0.144 4.204 4.340 0.013 0.000 0.208 72 L C 2.266 179.085 176.870 -0.084 0.000 1.073 72 L CA 1.641 56.427 54.840 -0.090 0.000 0.745 72 L CB -0.467 41.556 42.059 -0.060 0.000 0.894 72 L HN 0.042 nan 8.230 nan 0.000 0.432 73 R N -0.413 119.959 120.500 -0.213 0.000 2.083 73 R HA -0.130 4.218 4.340 0.013 0.000 0.237 73 R C 2.310 178.707 176.300 0.163 0.000 1.137 73 R CA 1.729 57.772 56.100 -0.095 0.000 0.951 73 R CB -1.093 29.008 30.300 -0.333 0.000 0.851 73 R HN 0.411 nan 8.270 nan 0.000 0.434 74 L N 0.511 121.806 121.223 0.121 0.000 1.989 74 L HA -0.191 4.157 4.340 0.013 0.000 0.211 74 L C 2.558 179.569 176.870 0.234 0.000 1.071 74 L CA 1.287 56.204 54.840 0.128 0.000 0.749 74 L CB -0.494 41.620 42.059 0.091 0.000 0.890 74 L HN 0.128 nan 8.230 nan 0.000 0.431 75 L N -0.626 120.677 121.223 0.134 0.000 2.093 75 L HA -0.212 4.136 4.340 0.013 0.000 0.208 75 L C 2.600 179.590 176.870 0.200 0.000 1.085 75 L CA 1.264 56.199 54.840 0.158 0.000 0.755 75 L CB -0.443 41.631 42.059 0.025 0.000 0.904 75 L HN 0.212 nan 8.230 nan 0.000 0.435 76 K N -1.200 119.314 120.400 0.189 0.000 2.147 76 K HA -0.203 4.125 4.320 0.013 0.000 0.205 76 K C 2.102 178.861 176.600 0.264 0.000 1.049 76 K CA 0.950 57.388 56.287 0.251 0.000 0.936 76 K CB -0.194 32.448 32.500 0.237 0.000 0.722 76 K HN 0.391 nan 8.250 nan 0.000 0.446 77 H N -0.140 119.039 119.070 0.182 0.000 2.436 77 H HA 0.073 4.637 4.556 0.013 0.000 0.294 77 H C 0.204 175.644 175.328 0.187 0.000 1.048 77 H CA 0.433 56.585 56.048 0.174 0.000 1.353 77 H CB 0.392 30.236 29.762 0.136 0.000 1.414 77 H HN -0.003 nan 8.280 nan 0.000 0.536 78 M N 2.130 121.874 119.600 0.240 0.000 2.220 78 M HA 0.099 4.587 4.480 0.013 0.000 0.343 78 M C -0.382 175.998 176.300 0.133 0.000 1.470 78 M CA 0.665 56.104 55.300 0.233 0.000 1.161 78 M CB 0.441 33.166 32.600 0.208 0.000 1.737 78 M HN 0.021 nan 8.290 nan 0.000 0.464 79 K N 2.970 123.422 120.400 0.086 0.000 2.753 79 K HA 0.369 4.697 4.320 0.013 0.000 0.185 79 K C -1.134 175.316 176.600 -0.250 0.000 1.071 79 K CA -0.303 55.968 56.287 -0.027 0.000 0.999 79 K CB 0.964 33.474 32.500 0.018 0.000 1.244 79 K HN 0.621 nan 8.250 nan 0.000 0.594 80 H N -0.553 118.235 119.070 -0.469 0.000 3.038 80 H HA 0.142 4.705 4.556 0.012 0.000 0.362 80 H C 0.291 175.416 175.328 -0.338 0.000 1.167 80 H CA -0.485 55.189 56.048 -0.623 0.000 1.197 80 H CB 1.517 30.503 29.762 -1.292 0.000 1.840 80 H HN 0.293 nan 8.280 nan 0.000 0.540 81 E N 2.025 121.881 120.200 -0.574 0.000 2.160 81 E HA -0.186 4.172 4.350 0.013 0.000 0.195 81 E C 0.226 176.749 176.600 -0.129 0.000 0.991 81 E CA 1.450 57.667 56.400 -0.305 0.000 0.810 81 E CB 0.053 29.556 29.700 -0.329 0.000 0.742 81 E HN 0.577 nan 8.360 nan 0.000 0.466 82 N N -0.286 118.461 118.700 0.080 0.000 2.251 82 N HA 0.083 4.831 4.740 0.013 0.000 0.217 82 N C -1.176 174.331 175.510 -0.004 0.000 1.124 82 N CA -0.215 52.856 53.050 0.035 0.000 0.843 82 N CB 1.282 39.771 38.487 0.003 0.000 1.024 82 N HN -0.162 nan 8.380 nan 0.000 0.501 83 V N 1.151 121.069 119.914 0.006 0.000 2.709 83 V HA 0.299 4.427 4.120 0.013 0.000 0.308 83 V C 0.033 176.174 176.094 0.079 0.000 1.062 83 V CA -1.193 61.093 62.300 -0.024 0.000 0.901 83 V CB 2.524 34.233 31.823 -0.190 0.000 1.003 83 V HN 0.140 nan 8.190 nan 0.000 0.425 84 I N 3.295 123.988 120.570 0.206 0.000 2.752 84 I HA 0.389 4.567 4.170 0.013 0.000 0.289 84 I C 0.793 177.062 176.117 0.253 0.000 1.197 84 I CA 0.985 62.422 61.300 0.227 0.000 1.432 84 I CB 0.367 38.500 38.000 0.221 0.000 1.359 84 I HN 0.795 nan 8.210 nan 0.000 0.571 85 G N 6.753 115.681 108.800 0.213 0.000 2.600 85 G HA2 0.542 4.510 3.960 0.013 0.000 0.303 85 G HA3 0.542 4.510 3.960 0.013 0.000 0.303 85 G C -1.600 173.400 174.900 0.167 0.000 1.253 85 G CA -0.841 44.380 45.100 0.201 0.000 0.974 85 G HN 0.538 nan 8.290 nan 0.000 0.483 86 L N 0.999 122.323 121.223 0.168 0.000 2.260 86 L HA 0.431 4.779 4.340 0.013 0.000 0.289 86 L C 1.006 177.987 176.870 0.185 0.000 1.057 86 L CA -0.330 54.574 54.840 0.107 0.000 0.811 86 L CB 0.946 43.045 42.059 0.068 0.000 1.184 86 L HN 0.540 nan 8.230 nan 0.000 0.429 87 L N 2.620 123.891 121.223 0.080 0.000 2.162 87 L HA 0.191 4.539 4.340 0.013 0.000 0.205 87 L C 0.010 177.026 176.870 0.244 0.000 1.086 87 L CA 0.620 55.536 54.840 0.127 0.000 0.778 87 L CB 0.027 42.064 42.059 -0.037 0.000 0.928 87 L HN 0.650 nan 8.230 nan 0.000 0.446 88 D N -2.049 118.343 120.400 -0.013 0.000 2.663 88 D HA 0.387 5.035 4.640 0.013 0.000 0.233 88 D C -1.655 174.389 176.300 -0.426 0.000 1.240 88 D CA -0.198 53.719 54.000 -0.138 0.000 0.774 88 D CB 2.626 43.589 40.800 0.271 0.000 1.443 88 D HN -0.287 nan 8.370 nan 0.000 0.441 89 V N 3.316 122.912 119.914 -0.530 0.000 2.733 89 V HA 0.895 5.023 4.120 0.013 0.000 0.306 89 V C -1.607 174.487 176.094 -0.001 0.000 1.084 89 V CA -0.473 61.619 62.300 -0.347 0.000 0.905 89 V CB 1.180 32.748 31.823 -0.424 0.000 1.010 89 V HN 0.520 nan 8.190 nan 0.000 0.424 90 F N 2.612 122.616 119.950 0.091 0.000 2.662 90 F HA 0.913 5.448 4.527 0.013 0.000 0.312 90 F C -0.693 175.312 175.800 0.340 0.000 1.113 90 F CA -0.710 57.418 58.000 0.214 0.000 0.951 90 F CB 1.839 40.986 39.000 0.245 0.000 1.344 90 F HN 0.539 nan 8.300 nan 0.000 0.462 91 T N 1.298 116.230 114.554 0.629 0.000 2.912 91 T HA 0.478 4.836 4.350 0.013 0.000 0.299 91 T C -2.318 172.550 174.700 0.279 0.000 1.052 91 T CA -1.833 60.596 62.100 0.549 0.000 0.996 91 T CB 1.938 71.166 68.868 0.601 0.000 1.070 91 T HN 0.562 nan 8.240 nan 0.000 0.465 92 P HA 0.166 nan 4.420 nan 0.000 0.226 92 P C 0.455 177.580 177.300 -0.292 0.000 1.153 92 P CA 0.094 62.797 63.100 -0.661 0.000 0.777 92 P CB -0.195 31.265 31.700 -0.399 0.000 0.794 93 A N 0.977 123.813 122.820 0.027 0.000 2.540 93 A HA 0.024 4.352 4.320 0.013 0.000 0.239 93 A C 1.307 178.940 177.584 0.081 0.000 1.061 93 A CA 0.111 52.208 52.037 0.101 0.000 0.758 93 A CB -0.101 19.071 19.000 0.287 0.000 0.991 93 A HN 0.090 nan 8.150 nan 0.000 0.502 94 R N 0.533 121.062 120.500 0.048 0.000 2.290 94 R HA 0.125 4.473 4.340 0.013 0.000 0.197 94 R C 0.225 176.579 176.300 0.090 0.000 0.913 94 R CA 0.893 57.030 56.100 0.061 0.000 1.040 94 R CB 0.130 30.447 30.300 0.027 0.000 0.992 94 R HN 0.871 nan 8.270 nan 0.000 0.500 95 S N -1.402 114.323 115.700 0.042 0.000 2.625 95 S HA 0.138 4.616 4.470 0.013 0.000 0.271 95 S C 0.285 174.657 174.600 -0.381 0.000 1.161 95 S CA -0.909 57.258 58.200 -0.055 0.000 0.820 95 S CB 1.217 64.389 63.200 -0.047 0.000 1.137 95 S HN -0.016 nan 8.310 nan 0.000 0.470 96 L N 1.274 122.082 121.223 -0.692 0.000 2.079 96 L HA 0.057 4.405 4.340 0.013 0.000 0.210 96 L C 2.154 178.832 176.870 -0.320 0.000 1.081 96 L CA 2.216 56.546 54.840 -0.850 0.000 0.752 96 L CB -1.235 40.473 42.059 -0.585 0.000 0.896 96 L HN 0.868 nan 8.230 nan 0.000 0.433 97 E N 0.346 120.428 120.200 -0.197 0.000 2.085 97 E HA -0.231 4.127 4.350 0.013 0.000 0.194 97 E C 1.855 178.411 176.600 -0.072 0.000 0.994 97 E CA 1.699 58.033 56.400 -0.109 0.000 0.801 97 E CB -0.239 29.415 29.700 -0.076 0.000 0.743 97 E HN 0.829 nan 8.360 nan 0.000 0.453 98 E N -0.354 119.815 120.200 -0.052 0.000 2.463 98 E HA 0.002 4.360 4.350 0.013 0.000 0.193 98 E C -0.257 176.374 176.600 0.052 0.000 1.041 98 E CA -0.430 55.965 56.400 -0.009 0.000 0.879 98 E CB -0.145 29.554 29.700 -0.002 0.000 0.997 98 E HN 0.077 nan 8.360 nan 0.000 0.478 99 F N 2.503 122.361 119.950 -0.155 0.000 2.502 99 F HA 0.223 4.758 4.527 0.014 0.000 0.371 99 F C 0.429 176.221 175.800 -0.013 0.000 1.083 99 F CA -0.367 57.576 58.000 -0.096 0.000 1.174 99 F CB 0.449 39.294 39.000 -0.258 0.000 1.096 99 F HN -0.100 nan 8.300 nan 0.000 0.545 100 N N 2.929 121.480 118.700 -0.249 0.000 2.200 100 N HA 0.026 4.774 4.740 0.013 0.000 0.233 100 N C -0.959 174.419 175.510 -0.220 0.000 1.236 100 N CA 0.069 52.989 53.050 -0.216 0.000 0.845 100 N CB 0.558 38.994 38.487 -0.085 0.000 1.257 100 N HN 0.488 nan 8.380 nan 0.000 0.472 101 D N 0.836 121.139 120.400 -0.161 0.000 2.481 101 D HA 0.425 5.073 4.640 0.013 0.000 0.244 101 D C -0.614 175.666 176.300 -0.033 0.000 1.057 101 D CA -0.290 53.611 54.000 -0.165 0.000 0.848 101 D CB 3.394 44.129 40.800 -0.107 0.000 1.388 101 D HN -0.311 nan 8.370 nan 0.000 0.475 102 V N 2.534 122.306 119.914 -0.238 0.000 2.531 102 V HA 0.339 4.467 4.120 0.013 0.000 0.301 102 V C -1.162 174.670 176.094 -0.436 0.000 1.034 102 V CA -0.714 61.516 62.300 -0.117 0.000 0.865 102 V CB 1.179 32.964 31.823 -0.063 0.000 0.995 102 V HN 0.398 nan 8.190 nan 0.000 0.424 103 Y N 4.835 124.851 120.300 -0.473 0.000 2.364 103 Y HA 0.712 5.270 4.550 0.013 0.000 0.340 103 Y C -0.106 175.381 175.900 -0.689 0.000 0.975 103 Y CA -0.745 56.911 58.100 -0.740 0.000 1.089 103 Y CB 1.761 39.397 38.460 -1.373 0.000 1.192 103 Y HN 0.431 nan 8.280 nan 0.000 0.454 104 L N 4.106 125.132 121.223 -0.328 0.000 2.329 104 L HA 0.770 5.118 4.340 0.013 0.000 0.279 104 L C -0.974 175.782 176.870 -0.189 0.000 1.014 104 L CA -1.067 53.618 54.840 -0.257 0.000 0.814 104 L CB 1.689 43.632 42.059 -0.194 0.000 1.257 104 L HN 0.297 nan 8.230 nan 0.000 0.424 105 V N 1.575 121.389 119.914 -0.167 0.000 2.487 105 V HA 0.666 4.794 4.120 0.013 0.000 0.298 105 V C -0.095 175.956 176.094 -0.072 0.000 1.028 105 V CA -0.321 61.914 62.300 -0.107 0.000 0.860 105 V CB 1.830 33.603 31.823 -0.083 0.000 0.991 105 V HN 0.854 nan 8.190 nan 0.000 0.427 106 T N 1.851 116.375 114.554 -0.050 0.000 2.778 106 T HA 0.515 4.873 4.350 0.013 0.000 0.293 106 T C -0.736 173.940 174.700 -0.041 0.000 1.144 106 T CA -0.582 61.497 62.100 -0.035 0.000 1.010 106 T CB 1.081 69.970 68.868 0.036 0.000 1.325 106 T HN 0.786 nan 8.240 nan 0.000 0.515 107 H N 0.888 119.984 119.070 0.043 0.000 3.001 107 H HA 0.304 4.867 4.556 0.013 0.000 0.334 107 H C 0.024 175.373 175.328 0.035 0.000 1.034 107 H CA -0.103 55.970 56.048 0.042 0.000 1.420 107 H CB 0.229 30.013 29.762 0.037 0.000 1.405 107 H HN 0.217 nan 8.280 nan 0.000 0.593 108 L N 3.966 125.280 121.223 0.152 0.000 2.361 108 L HA 0.115 4.463 4.340 0.013 0.000 0.278 108 L C -0.608 176.322 176.870 0.100 0.000 1.113 108 L CA 0.055 54.957 54.840 0.104 0.000 0.849 108 L CB 0.081 42.193 42.059 0.089 0.000 1.155 108 L HN 0.567 nan 8.230 nan 0.000 0.452 109 M N 3.519 123.160 119.600 0.068 0.000 2.409 109 M HA 0.327 4.815 4.480 0.013 0.000 0.329 109 M C 1.271 177.590 176.300 0.032 0.000 1.180 109 M CA -0.128 55.198 55.300 0.044 0.000 1.053 109 M CB 0.914 33.530 32.600 0.027 0.000 1.586 109 M HN 0.694 nan 8.290 nan 0.000 0.461 110 G N 1.278 110.093 108.800 0.024 0.000 2.404 110 G HA2 0.310 4.278 3.960 0.013 0.000 0.214 110 G HA3 0.310 4.278 3.960 0.013 0.000 0.214 110 G C 0.183 175.089 174.900 0.010 0.000 1.189 110 G CA 0.801 45.913 45.100 0.020 0.000 0.789 110 G HN 0.815 nan 8.290 nan 0.000 0.533 111 A N -0.230 122.591 122.820 0.002 0.000 2.606 111 A HA 0.590 4.918 4.320 0.013 0.000 0.293 111 A C -1.404 176.172 177.584 -0.015 0.000 1.082 111 A CA -0.218 51.816 52.037 -0.005 0.000 0.685 111 A CB 1.280 20.276 19.000 -0.007 0.000 1.284 111 A HN 0.284 nan 8.150 nan 0.000 0.408 112 D N -0.172 120.216 120.400 -0.020 0.000 2.432 112 D HA 0.391 5.039 4.640 0.013 0.000 0.258 112 D C 0.750 177.027 176.300 -0.038 0.000 1.146 112 D CA -0.634 53.346 54.000 -0.032 0.000 1.015 112 D CB 0.426 41.205 40.800 -0.036 0.000 1.107 112 D HN 0.224 nan 8.370 nan 0.000 0.529 113 L N 0.389 121.580 121.223 -0.054 0.000 2.275 113 L HA -0.002 4.346 4.340 0.013 0.000 0.215 113 L C 1.490 178.338 176.870 -0.037 0.000 1.119 113 L CA 1.511 56.318 54.840 -0.054 0.000 0.790 113 L CB -1.182 40.831 42.059 -0.077 0.000 0.919 113 L HN 0.453 nan 8.230 nan 0.000 0.443 114 N N -0.576 118.105 118.700 -0.032 0.000 2.120 114 N HA -0.199 4.549 4.740 0.013 0.000 0.188 114 N C 1.367 176.877 175.510 0.000 0.000 1.024 114 N CA 1.616 54.663 53.050 -0.006 0.000 0.852 114 N CB -0.203 38.284 38.487 -0.001 0.000 1.003 114 N HN 0.511 nan 8.380 nan 0.000 0.424 115 N N 0.101 118.796 118.700 -0.008 0.000 2.309 115 N HA -0.029 4.719 4.740 0.013 0.000 0.182 115 N C 1.263 176.767 175.510 -0.010 0.000 1.018 115 N CA 0.645 53.692 53.050 -0.005 0.000 0.876 115 N CB 0.104 38.586 38.487 -0.007 0.000 0.972 115 N HN 0.261 nan 8.380 nan 0.000 0.434 116 I N -0.208 120.351 120.570 -0.018 0.000 2.494 116 I HA -0.118 4.059 4.170 0.013 0.000 0.250 116 I C 1.911 178.016 176.117 -0.020 0.000 1.112 116 I CA 0.460 61.743 61.300 -0.028 0.000 1.438 116 I CB -0.099 37.877 38.000 -0.041 0.000 1.111 116 I HN -0.058 nan 8.210 nan 0.000 0.431 117 V N 1.495 121.404 119.914 -0.008 0.000 2.295 117 V HA -0.283 3.845 4.120 0.013 0.000 0.246 117 V C 1.064 177.164 176.094 0.010 0.000 1.049 117 V CA 1.621 63.925 62.300 0.005 0.000 1.024 117 V CB -1.212 30.623 31.823 0.020 0.000 0.648 117 V HN 0.724 nan 8.190 nan 0.000 0.447 118 K N -0.409 120.000 120.400 0.015 0.000 3.834 118 K HA -0.329 3.999 4.320 0.013 0.000 0.276 118 K C 0.278 176.890 176.600 0.020 0.000 0.850 118 K CA 0.507 56.805 56.287 0.018 0.000 0.704 118 K CB -2.746 29.760 32.500 0.010 0.000 1.644 118 K HN 0.465 nan 8.250 nan 0.000 0.440 119 C N -1.042 118.274 119.300 0.026 0.000 4.301 119 C HA -0.267 4.201 4.460 0.013 0.000 0.284 119 C C 0.801 175.800 174.990 0.015 0.000 1.517 119 C CA 1.457 60.488 59.018 0.022 0.000 1.925 119 C CB -2.687 25.067 27.740 0.023 0.000 1.531 119 C HN 0.975 nan 8.230 nan 0.000 0.756 120 Q N -0.312 119.497 119.800 0.015 0.000 2.387 120 Q HA 0.662 5.009 4.340 0.013 0.000 0.273 120 Q C -0.712 175.299 176.000 0.018 0.000 1.089 120 Q CA -0.904 54.907 55.803 0.014 0.000 0.824 120 Q CB 1.460 30.205 28.738 0.013 0.000 1.367 120 Q HN 0.412 nan 8.270 nan 0.000 0.443 121 K N 1.551 121.964 120.400 0.023 0.000 2.401 121 K HA 0.160 4.488 4.320 0.013 0.000 0.278 121 K C -0.697 175.929 176.600 0.043 0.000 1.018 121 K CA -0.190 56.117 56.287 0.033 0.000 0.981 121 K CB 0.407 32.929 32.500 0.036 0.000 0.933 121 K HN 0.396 nan 8.250 nan 0.000 0.477 122 L N 1.840 123.096 121.223 0.056 0.000 2.360 122 L HA 0.182 4.530 4.340 0.013 0.000 0.271 122 L C 0.821 177.765 176.870 0.124 0.000 1.057 122 L CA -0.184 54.706 54.840 0.084 0.000 0.803 122 L CB 1.220 43.330 42.059 0.085 0.000 1.207 122 L HN 0.708 nan 8.230 nan 0.000 0.445 123 T N -2.864 111.801 114.554 0.185 0.000 2.900 123 T HA 0.039 4.397 4.350 0.013 0.000 0.307 123 T C 0.828 175.622 174.700 0.157 0.000 1.065 123 T CA -0.338 61.859 62.100 0.163 0.000 1.105 123 T CB 0.549 69.519 68.868 0.170 0.000 0.979 123 T HN 0.673 nan 8.240 nan 0.000 0.544 124 D N 0.734 121.205 120.400 0.117 0.000 2.149 124 D HA -0.149 4.499 4.640 0.013 0.000 0.198 124 D C 1.577 177.945 176.300 0.114 0.000 0.990 124 D CA 1.442 55.526 54.000 0.141 0.000 0.839 124 D CB -0.128 40.750 40.800 0.131 0.000 0.948 124 D HN 0.662 nan 8.370 nan 0.000 0.460 125 D N -1.053 119.374 120.400 0.044 0.000 2.144 125 D HA -0.146 4.502 4.640 0.013 0.000 0.200 125 D C 1.851 178.178 176.300 0.046 0.000 0.978 125 D CA 0.780 54.781 54.000 0.002 0.000 0.833 125 D CB -0.173 40.567 40.800 -0.101 0.000 0.961 125 D HN 0.477 nan 8.370 nan 0.000 0.470 126 H N 0.519 119.668 119.070 0.131 0.000 2.357 126 H HA -0.037 4.527 4.556 0.013 0.000 0.301 126 H C 2.478 177.901 175.328 0.157 0.000 1.082 126 H CA 0.501 56.640 56.048 0.152 0.000 1.342 126 H CB -0.150 29.678 29.762 0.110 0.000 1.389 126 H HN 0.004 nan 8.280 nan 0.000 0.511 127 V N 1.335 121.408 119.914 0.265 0.000 2.295 127 V HA -0.268 3.860 4.120 0.013 0.000 0.246 127 V C 2.498 178.755 176.094 0.272 0.000 1.049 127 V CA 1.646 64.087 62.300 0.235 0.000 1.024 127 V CB -0.569 31.395 31.823 0.236 0.000 0.648 127 V HN 0.387 nan 8.190 nan 0.000 0.447 128 Q N -1.057 118.865 119.800 0.203 0.000 2.062 128 Q HA -0.277 4.071 4.340 0.013 0.000 0.209 128 Q C 2.203 178.365 176.000 0.270 0.000 0.996 128 Q CA 2.442 58.321 55.803 0.126 0.000 0.859 128 Q CB -0.347 28.371 28.738 -0.033 0.000 0.920 128 Q HN 0.638 nan 8.270 nan 0.000 0.415 129 F N 0.859 120.754 119.950 -0.092 0.000 2.113 129 F HA -0.129 4.406 4.527 0.012 0.000 0.297 129 F C 1.799 177.520 175.800 -0.132 0.000 1.103 129 F CA 1.142 58.894 58.000 -0.414 0.000 1.248 129 F CB -0.314 38.460 39.000 -0.377 0.000 0.999 129 F HN -0.028 nan 8.300 nan 0.000 0.475 130 L N -0.327 120.839 121.223 -0.096 0.000 2.017 130 L HA -0.246 4.102 4.340 0.013 0.000 0.208 130 L C 2.469 179.259 176.870 -0.134 0.000 1.073 130 L CA 0.822 55.549 54.840 -0.187 0.000 0.745 130 L CB -0.729 41.303 42.059 -0.045 0.000 0.894 130 L HN 0.091 nan 8.230 nan 0.000 0.432 131 I N -0.939 119.656 120.570 0.042 0.000 2.315 131 I HA -0.311 3.867 4.170 0.013 0.000 0.248 131 I C 2.514 178.555 176.117 -0.127 0.000 1.117 131 I CA 1.520 62.865 61.300 0.074 0.000 1.404 131 I CB -1.226 36.977 38.000 0.338 0.000 1.071 131 I HN 0.270 nan 8.210 nan 0.000 0.419 132 Y N 2.350 122.459 120.300 -0.318 0.000 2.114 132 Y HA -0.309 4.248 4.550 0.012 0.000 0.282 132 Y C 2.735 178.368 175.900 -0.444 0.000 1.165 132 Y CA 2.030 59.717 58.100 -0.689 0.000 1.148 132 Y CB -0.435 37.755 38.460 -0.450 0.000 0.972 132 Y HN 0.242 nan 8.280 nan 0.000 0.504 133 Q N -0.083 119.437 119.800 -0.468 0.000 2.084 133 Q HA -0.173 4.175 4.340 0.013 0.000 0.202 133 Q C 2.358 178.124 176.000 -0.389 0.000 0.978 133 Q CA 2.091 57.613 55.803 -0.469 0.000 0.844 133 Q CB -0.240 28.221 28.738 -0.462 0.000 0.898 133 Q HN 0.580 nan 8.270 nan 0.000 0.426 134 I N 0.613 120.989 120.570 -0.324 0.000 2.163 134 I HA -0.314 3.864 4.170 0.013 0.000 0.243 134 I C 2.177 178.115 176.117 -0.299 0.000 1.085 134 I CA 1.219 62.363 61.300 -0.261 0.000 1.347 134 I CB -0.285 37.600 38.000 -0.193 0.000 1.044 134 I HN 0.193 nan 8.210 nan 0.000 0.408 135 L N 0.073 121.086 121.223 -0.350 0.000 2.093 135 L HA -0.188 4.160 4.340 0.013 0.000 0.208 135 L C 2.763 179.404 176.870 -0.381 0.000 1.085 135 L CA 1.147 55.782 54.840 -0.342 0.000 0.755 135 L CB -0.529 41.312 42.059 -0.363 0.000 0.904 135 L HN 0.206 nan 8.230 nan 0.000 0.435 136 R N 0.209 120.403 120.500 -0.511 0.000 2.073 136 R HA -0.144 4.204 4.340 0.013 0.000 0.234 136 R C 2.280 178.381 176.300 -0.331 0.000 1.134 136 R CA 1.572 57.430 56.100 -0.405 0.000 0.952 136 R CB -0.501 29.500 30.300 -0.499 0.000 0.850 136 R HN 0.374 nan 8.270 nan 0.000 0.433 137 G N 0.777 109.360 108.800 -0.361 0.000 2.418 137 G HA2 -0.223 3.745 3.960 0.013 0.000 0.217 137 G HA3 -0.223 3.745 3.960 0.013 0.000 0.217 137 G C 1.460 176.104 174.900 -0.427 0.000 1.158 137 G CA 0.527 45.331 45.100 -0.494 0.000 0.771 137 G HN 0.228 nan 8.290 nan 0.000 0.545 138 L N 0.103 121.097 121.223 -0.381 0.000 2.046 138 L HA -0.055 4.293 4.340 0.013 0.000 0.208 138 L C 2.858 179.436 176.870 -0.487 0.000 1.077 138 L CA 1.421 55.962 54.840 -0.498 0.000 0.747 138 L CB -0.324 41.445 42.059 -0.483 0.000 0.896 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 K N -0.247 119.983 120.400 -0.284 0.000 2.044 139 K HA -0.290 4.038 4.320 0.013 0.000 0.210 139 K C 2.276 178.814 176.600 -0.103 0.000 1.049 139 K CA 2.024 58.232 56.287 -0.132 0.000 0.927 139 K CB -0.356 32.100 32.500 -0.073 0.000 0.713 139 K HN 0.167 nan 8.250 nan 0.000 0.443 140 Y N 1.410 121.525 120.300 -0.308 0.000 2.097 140 Y HA -0.230 4.326 4.550 0.011 0.000 0.282 140 Y C 2.000 177.765 175.900 -0.226 0.000 1.152 140 Y CA 1.975 59.903 58.100 -0.288 0.000 1.136 140 Y CB -0.269 37.838 38.460 -0.589 0.000 0.975 140 Y HN 0.025 nan 8.280 nan 0.000 0.498 141 I N -0.332 120.117 120.570 -0.202 0.000 2.163 141 I HA -0.415 3.763 4.170 0.013 0.000 0.243 141 I C 2.292 178.351 176.117 -0.096 0.000 1.085 141 I CA 2.078 63.237 61.300 -0.234 0.000 1.347 141 I CB -0.650 37.185 38.000 -0.275 0.000 1.044 141 I HN 0.383 nan 8.210 nan 0.000 0.408 142 H N -0.230 118.771 119.070 -0.115 0.000 2.421 142 H HA -0.128 4.436 4.556 0.012 0.000 0.298 142 H C 2.490 177.775 175.328 -0.071 0.000 1.087 142 H CA 1.171 57.181 56.048 -0.064 0.000 1.330 142 H CB 0.033 29.776 29.762 -0.031 0.000 1.388 142 H HN 0.403 nan 8.280 nan 0.000 0.526 143 S N 0.598 116.302 115.700 0.007 0.000 2.447 143 S HA -0.042 4.436 4.470 0.013 0.000 0.233 143 S C 1.984 176.553 174.600 -0.052 0.000 1.006 143 S CA 0.633 58.812 58.200 -0.034 0.000 0.957 143 S CB 0.042 63.197 63.200 -0.076 0.000 0.773 143 S HN 0.405 nan 8.310 nan 0.000 0.507 144 A N 0.866 123.631 122.820 -0.092 0.000 2.337 144 A HA 0.319 4.647 4.320 0.013 0.000 0.227 144 A C 0.353 177.960 177.584 0.038 0.000 1.259 144 A CA 0.175 52.189 52.037 -0.038 0.000 0.870 144 A CB -0.394 18.535 19.000 -0.117 0.000 0.927 144 A HN 0.338 nan 8.150 nan 0.000 0.497 145 D N -0.753 119.670 120.400 0.038 0.000 2.751 145 D HA -0.159 4.489 4.640 0.013 0.000 0.233 145 D C -0.285 176.066 176.300 0.085 0.000 1.149 145 D CA 1.106 55.141 54.000 0.057 0.000 0.682 145 D CB -1.528 39.306 40.800 0.057 0.000 1.068 145 D HN 0.590 nan 8.370 nan 0.000 0.429 146 I N 0.364 120.976 120.570 0.070 0.000 2.392 146 I HA 0.383 4.561 4.170 0.013 0.000 0.295 146 I C 0.828 177.044 176.117 0.165 0.000 0.985 146 I CA -0.845 60.503 61.300 0.081 0.000 1.221 146 I CB 1.441 39.420 38.000 -0.036 0.000 1.366 146 I HN -0.156 nan 8.210 nan 0.000 0.467 147 I N 4.630 125.302 120.570 0.171 0.000 2.441 147 I HA 0.209 4.387 4.170 0.013 0.000 0.295 147 I C 1.142 177.410 176.117 0.251 0.000 0.994 147 I CA -0.581 60.855 61.300 0.227 0.000 1.144 147 I CB 1.654 39.765 38.000 0.184 0.000 1.314 147 I HN 0.661 nan 8.210 nan 0.000 0.445 148 H N 6.235 125.433 119.070 0.214 0.000 2.299 148 H HA -0.038 4.526 4.556 0.013 0.000 0.302 148 H C 1.051 176.460 175.328 0.135 0.000 1.078 148 H CA 2.238 58.401 56.048 0.191 0.000 1.323 148 H CB 0.431 30.284 29.762 0.151 0.000 1.381 148 H HN 0.671 nan 8.280 nan 0.000 0.498 149 R N -1.168 119.518 120.500 0.309 0.000 3.590 149 R HA -0.178 4.169 4.340 0.013 0.000 0.463 149 R C -0.209 176.180 176.300 0.148 0.000 0.657 149 R CA 1.362 57.547 56.100 0.142 0.000 1.512 149 R CB -1.472 28.881 30.300 0.087 0.000 2.154 149 R HN 0.385 nan 8.270 nan 0.000 0.409 150 D N 0.119 120.744 120.400 0.375 0.000 3.007 150 D HA 0.241 4.889 4.640 0.013 0.000 0.363 150 D C -0.766 175.625 176.300 0.151 0.000 1.474 150 D CA -0.232 53.909 54.000 0.235 0.000 0.767 150 D CB 0.436 41.359 40.800 0.204 0.000 1.227 150 D HN 0.119 nan 8.370 nan 0.000 0.471 151 L N 2.005 123.177 121.223 -0.085 0.000 2.462 151 L HA 0.227 4.575 4.340 0.013 0.000 0.272 151 L C 0.369 177.094 176.870 -0.241 0.000 1.166 151 L CA 0.673 55.280 54.840 -0.389 0.000 0.880 151 L CB 0.256 42.103 42.059 -0.352 0.000 1.142 151 L HN 0.176 nan 8.230 nan 0.000 0.473 152 K N 2.545 122.746 120.400 -0.332 0.000 2.579 152 K HA 0.420 4.748 4.320 0.013 0.000 0.284 152 K C -2.747 173.585 176.600 -0.448 0.000 0.990 152 K CA -1.633 54.312 56.287 -0.570 0.000 0.880 152 K CB 1.221 33.417 32.500 -0.507 0.000 1.488 152 K HN -0.069 nan 8.250 nan 0.000 0.425 153 P HA -0.256 nan 4.420 nan 0.000 0.216 153 P C 1.253 178.451 177.300 -0.170 0.000 1.150 153 P CA 1.989 64.927 63.100 -0.270 0.000 0.843 153 P CB 0.056 31.632 31.700 -0.205 0.000 0.787 154 S N -2.103 113.502 115.700 -0.160 0.000 2.481 154 S HA -0.042 4.436 4.470 0.013 0.000 0.231 154 S C 1.501 176.057 174.600 -0.072 0.000 0.996 154 S CA 0.791 58.937 58.200 -0.091 0.000 0.942 154 S CB -0.946 62.212 63.200 -0.071 0.000 0.768 154 S HN 0.068 nan 8.310 nan 0.000 0.520 155 N N 1.024 119.671 118.700 -0.089 0.000 2.268 155 N HA 0.356 5.104 4.740 0.013 0.000 0.204 155 N C -0.815 174.667 175.510 -0.047 0.000 1.124 155 N CA 0.136 53.163 53.050 -0.039 0.000 0.838 155 N CB 0.273 38.761 38.487 0.002 0.000 0.994 155 N HN 0.463 nan 8.380 nan 0.000 0.489 156 L N 0.703 121.877 121.223 -0.081 0.000 2.342 156 L HA 0.632 4.980 4.340 0.013 0.000 0.276 156 L C -0.354 176.479 176.870 -0.063 0.000 0.997 156 L CA -0.796 53.995 54.840 -0.081 0.000 0.838 156 L CB 1.720 43.707 42.059 -0.120 0.000 1.224 156 L HN -0.136 nan 8.230 nan 0.000 0.416 157 A N 3.818 126.611 122.820 -0.045 0.000 2.324 157 A HA 0.904 5.232 4.320 0.013 0.000 0.330 157 A C -0.675 176.882 177.584 -0.044 0.000 1.165 157 A CA -0.509 51.508 52.037 -0.034 0.000 0.813 157 A CB 1.584 20.577 19.000 -0.012 0.000 1.197 157 A HN 0.396 nan 8.150 nan 0.000 0.484 158 V N 3.016 122.908 119.914 -0.036 0.000 2.686 158 V HA 0.327 4.455 4.120 0.013 0.000 0.306 158 V C -0.347 175.739 176.094 -0.013 0.000 1.065 158 V CA -0.958 61.320 62.300 -0.037 0.000 0.894 158 V CB 1.845 33.643 31.823 -0.042 0.000 1.004 158 V HN 1.131 nan 8.190 nan 0.000 0.424 159 N N 2.755 121.453 118.700 -0.004 0.000 2.431 159 N HA 0.253 5.001 4.740 0.013 0.000 0.289 159 N C 0.677 176.204 175.510 0.029 0.000 1.277 159 N CA -0.512 52.546 53.050 0.014 0.000 0.972 159 N CB 0.519 39.014 38.487 0.014 0.000 1.143 159 N HN 0.505 nan 8.380 nan 0.000 0.578 160 E N -0.962 119.258 120.200 0.033 0.000 2.153 160 E HA -0.109 4.249 4.350 0.013 0.000 0.194 160 E C 0.148 176.784 176.600 0.059 0.000 0.988 160 E CA 1.295 57.717 56.400 0.038 0.000 0.811 160 E CB -0.253 29.468 29.700 0.034 0.000 0.746 160 E HN 0.549 nan 8.360 nan 0.000 0.466 161 D N -0.832 119.613 120.400 0.075 0.000 2.319 161 D HA 0.064 4.712 4.640 0.013 0.000 0.230 161 D C -0.084 176.339 176.300 0.205 0.000 1.094 161 D CA 0.115 54.182 54.000 0.112 0.000 0.856 161 D CB 0.077 40.935 40.800 0.096 0.000 0.915 161 D HN 0.103 nan 8.370 nan 0.000 0.517 162 C N 0.958 120.361 119.300 0.170 0.000 4.392 162 C HA -0.184 4.284 4.460 0.013 0.000 0.280 162 C C 0.590 175.660 174.990 0.133 0.000 1.381 162 C CA -0.086 59.054 59.018 0.202 0.000 1.871 162 C CB -2.393 25.575 27.740 0.378 0.000 1.323 162 C HN 0.391 nan 8.230 nan 0.000 0.772 163 E N -0.005 120.257 120.200 0.105 0.000 2.324 163 E HA 0.444 4.802 4.350 0.013 0.000 0.271 163 E C -0.026 176.514 176.600 -0.099 0.000 1.028 163 E CA 0.075 56.467 56.400 -0.014 0.000 0.890 163 E CB 0.741 30.462 29.700 0.034 0.000 1.004 163 E HN 0.576 nan 8.360 nan 0.000 0.431 164 L N 3.209 124.319 121.223 -0.187 0.000 2.334 164 L HA 0.473 4.821 4.340 0.013 0.000 0.276 164 L C -0.979 175.814 176.870 -0.127 0.000 1.014 164 L CA -0.547 54.196 54.840 -0.163 0.000 0.815 164 L CB 0.886 42.812 42.059 -0.223 0.000 1.268 164 L HN 0.389 nan 8.230 nan 0.000 0.428 165 K N 5.299 125.648 120.400 -0.085 0.000 2.371 165 K HA 0.522 4.850 4.320 0.013 0.000 0.251 165 K C -1.294 175.294 176.600 -0.020 0.000 0.934 165 K CA -0.703 55.555 56.287 -0.048 0.000 0.798 165 K CB 2.541 35.029 32.500 -0.020 0.000 1.204 165 K HN 0.517 nan 8.250 nan 0.000 0.427 166 I N 4.312 124.888 120.570 0.011 0.000 2.342 166 I HA 0.231 4.409 4.170 0.013 0.000 0.291 166 I C -0.234 176.025 176.117 0.237 0.000 1.010 166 I CA -0.586 60.761 61.300 0.078 0.000 1.308 166 I CB 0.450 38.484 38.000 0.057 0.000 1.400 166 I HN 0.261 nan 8.210 nan 0.000 0.488 167 L N 5.145 126.498 121.223 0.217 0.000 2.330 167 L HA 0.538 4.886 4.340 0.013 0.000 0.271 167 L C -0.119 176.859 176.870 0.180 0.000 1.013 167 L CA -0.845 54.097 54.840 0.170 0.000 0.816 167 L CB 1.041 43.130 42.059 0.051 0.000 1.287 167 L HN 0.549 nan 8.230 nan 0.000 0.435 168 D N 0.495 120.789 120.400 -0.177 0.000 2.835 168 D HA -0.191 4.457 4.640 0.013 0.000 0.230 168 D C -0.492 175.424 176.300 -0.640 0.000 1.130 168 D CA 0.913 54.694 54.000 -0.365 0.000 0.738 168 D CB -1.283 39.413 40.800 -0.174 0.000 1.090 168 D HN 0.389 nan 8.370 nan 0.000 0.433 169 F N -1.524 118.138 119.950 -0.479 0.000 2.389 169 F HA 0.537 5.073 4.527 0.015 0.000 0.337 169 F C 1.681 177.282 175.800 -0.333 0.000 1.112 169 F CA -0.290 57.285 58.000 -0.708 0.000 1.192 169 F CB 0.742 39.614 39.000 -0.214 0.000 1.185 169 F HN 0.026 nan 8.300 nan 0.000 0.552 170 G N 1.590 110.348 108.800 -0.071 0.000 2.153 170 G HA2 -0.213 3.755 3.960 0.013 0.000 0.252 170 G HA3 -0.213 3.755 3.960 0.013 0.000 0.252 170 G C -0.259 174.647 174.900 0.011 0.000 0.994 170 G CA 0.160 45.289 45.100 0.048 0.000 0.698 170 G HN 0.580 nan 8.290 nan 0.000 0.521 175 T N -0.719 113.888 114.554 0.089 0.000 2.788 175 T HA 0.050 4.408 4.350 0.013 0.000 0.287 175 T C 1.029 175.769 174.700 0.066 0.000 1.007 175 T CA -0.497 61.637 62.100 0.057 0.000 1.005 175 T CB 0.921 69.807 68.868 0.030 0.000 1.012 175 T HN 0.461 nan 8.240 nan 0.000 0.530 176 D N 0.282 120.710 120.400 0.045 0.000 2.123 176 D HA -0.122 4.526 4.640 0.013 0.000 0.196 176 D C 1.655 177.983 176.300 0.047 0.000 0.992 176 D CA 1.659 55.685 54.000 0.043 0.000 0.833 176 D CB -0.451 40.358 40.800 0.016 0.000 0.954 176 D HN 0.851 nan 8.370 nan 0.000 0.455 177 D N 0.631 121.052 120.400 0.034 0.000 2.117 177 D HA -0.151 4.496 4.640 0.013 0.000 0.197 177 D C 1.834 178.154 176.300 0.033 0.000 0.987 177 D CA 1.268 55.286 54.000 0.030 0.000 0.829 177 D CB 0.051 40.864 40.800 0.021 0.000 0.961 177 D HN 0.371 nan 8.370 nan 0.000 0.460 178 E N -0.634 119.591 120.200 0.042 0.000 2.481 178 E HA -0.084 4.274 4.350 0.013 0.000 0.195 178 E C 1.291 177.888 176.600 -0.005 0.000 1.047 178 E CA 0.227 56.648 56.400 0.035 0.000 0.867 178 E CB -0.059 29.694 29.700 0.089 0.000 0.858 178 E HN 0.354 nan 8.360 nan 0.000 0.513 179 M N 1.372 120.981 119.600 0.015 0.000 2.495 179 M HA 0.127 4.615 4.480 0.013 0.000 0.237 179 M C 0.226 176.552 176.300 0.043 0.000 1.131 179 M CA 0.511 55.799 55.300 -0.020 0.000 1.032 179 M CB 0.283 32.907 32.600 0.039 0.000 1.513 179 M HN -0.125 nan 8.290 nan 0.000 0.488 180 T N 1.075 115.668 114.554 0.065 0.000 2.806 180 T HA 0.578 4.936 4.350 0.013 0.000 0.290 180 T C 0.770 175.508 174.700 0.063 0.000 0.966 180 T CA 0.474 62.638 62.100 0.107 0.000 1.060 180 T CB 1.505 70.418 68.868 0.074 0.000 0.927 180 T HN 0.632 nan 8.240 nan 0.000 0.485 181 G N 2.032 110.898 108.800 0.110 0.000 2.527 181 G HA2 -0.229 3.739 3.960 0.013 0.000 0.227 181 G HA3 -0.229 3.739 3.960 0.013 0.000 0.227 181 G C -0.731 174.276 174.900 0.177 0.000 1.291 181 G CA -0.609 44.573 45.100 0.137 0.000 0.904 181 G HN 0.749 nan 8.290 nan 0.000 0.577 182 Y N 1.745 122.104 120.300 0.099 0.000 2.570 182 Y HA 0.470 5.028 4.550 0.014 0.000 0.336 182 Y C 0.850 176.756 175.900 0.010 0.000 1.284 182 Y CA 0.055 58.292 58.100 0.229 0.000 1.761 182 Y CB -0.235 38.376 38.460 0.252 0.000 1.724 182 Y HN 1.061 nan 8.280 nan 0.000 0.455 183 V N 1.104 120.675 119.914 -0.571 0.000 2.760 183 V HA 0.723 4.851 4.120 0.013 0.000 0.309 183 V C 0.592 175.586 176.094 -1.833 0.000 1.077 183 V CA -0.413 61.306 62.300 -0.970 0.000 0.910 183 V CB 1.103 32.653 31.823 -0.455 0.000 1.008 183 V HN 0.483 nan 8.190 nan 0.000 0.424 184 A N 2.619 124.427 122.820 -1.686 0.000 2.125 184 A HA -0.053 4.275 4.320 0.013 0.000 0.219 184 A C 2.052 179.377 177.584 -0.432 0.000 1.156 184 A CA 2.168 53.568 52.037 -1.061 0.000 0.671 184 A CB -0.861 17.924 19.000 -0.357 0.000 0.794 184 A HN 1.536 nan 8.150 nan 0.000 0.459 185 T N -3.147 111.122 114.554 -0.476 0.000 2.977 185 T HA -0.094 4.264 4.350 0.013 0.000 0.271 185 T C 1.717 176.216 174.700 -0.334 0.000 1.105 185 T CA 1.430 63.295 62.100 -0.390 0.000 1.116 185 T CB -0.133 68.482 68.868 -0.421 0.000 0.878 185 T HN 0.528 nan 8.240 nan 0.000 0.509 186 R N -1.586 118.697 120.500 -0.362 0.000 2.394 186 R HA 0.172 4.520 4.340 0.013 0.000 0.220 186 R C 1.321 177.579 176.300 -0.070 0.000 0.887 186 R CA -0.218 55.733 56.100 -0.249 0.000 1.034 186 R CB 0.207 30.311 30.300 -0.326 0.000 1.179 186 R HN 0.347 nan 8.270 nan 0.000 0.561 187 W N 0.206 121.400 121.300 -0.177 0.000 2.421 187 W HA -0.108 4.560 4.660 0.013 0.000 0.270 187 W C 0.649 176.946 176.519 -0.370 0.000 1.233 187 W CA 0.715 57.857 57.345 -0.338 0.000 1.226 187 W CB -0.470 28.635 29.460 -0.592 0.000 1.121 187 W HN 0.161 nan 8.180 nan 0.000 0.579 188 Y N -0.467 119.981 120.300 0.246 0.000 2.467 188 Y HA 0.240 4.798 4.550 0.013 0.000 0.250 188 Y C 1.144 177.197 175.900 0.256 0.000 1.155 188 Y CA -0.387 57.855 58.100 0.237 0.000 1.249 188 Y CB -0.214 38.318 38.460 0.120 0.000 1.146 188 Y HN -0.430 nan 8.280 nan 0.000 0.524 189 R N 1.497 122.133 120.500 0.227 0.000 2.390 189 R HA 0.482 4.830 4.340 0.013 0.000 0.291 189 R C 0.277 176.508 176.300 -0.115 0.000 1.070 189 R CA -0.279 55.849 56.100 0.046 0.000 1.014 189 R CB 0.775 31.010 30.300 -0.109 0.000 1.007 189 R HN 0.162 nan 8.270 nan 0.000 0.466 190 A N 5.507 128.148 122.820 -0.299 0.000 2.531 190 A HA 0.140 4.468 4.320 0.013 0.000 0.236 190 A C -1.093 175.981 177.584 -0.850 0.000 1.062 190 A CA -0.965 50.525 52.037 -0.911 0.000 0.760 190 A CB 0.011 18.703 19.000 -0.514 0.000 0.995 190 A HN 0.489 nan 8.150 nan 0.000 0.501 191 P HA -0.225 nan 4.420 nan 0.000 0.216 191 P C 1.125 177.678 177.300 -1.245 0.000 1.150 191 P CA 1.626 64.101 63.100 -1.042 0.000 0.837 191 P CB 0.033 31.089 31.700 -1.073 0.000 0.786 192 E N 0.231 119.842 120.200 -0.981 0.000 2.204 192 E HA -0.156 4.202 4.350 0.013 0.000 0.195 192 E C 2.103 178.459 176.600 -0.408 0.000 0.990 192 E CA 0.871 56.894 56.400 -0.628 0.000 0.821 192 E CB -1.058 28.587 29.700 -0.091 0.000 0.750 192 E HN 0.317 nan 8.360 nan 0.000 0.477 193 I N -0.148 120.169 120.570 -0.422 0.000 2.731 193 I HA -0.036 4.142 4.170 0.013 0.000 0.260 193 I C 2.678 178.613 176.117 -0.304 0.000 1.138 193 I CA 0.234 61.325 61.300 -0.349 0.000 1.461 193 I CB 0.043 37.736 38.000 -0.512 0.000 1.128 193 I HN 0.038 nan 8.210 nan 0.000 0.438 194 M N 0.282 119.659 119.600 -0.372 0.000 2.159 194 M HA -0.170 4.318 4.480 0.013 0.000 0.263 194 M C 1.043 177.251 176.300 -0.154 0.000 1.063 194 M CA 1.914 57.051 55.300 -0.272 0.000 1.110 194 M CB 0.132 32.526 32.600 -0.343 0.000 1.374 194 M HN 0.221 nan 8.290 nan 0.000 0.411 195 L N -0.288 120.745 121.223 -0.317 0.000 3.014 195 L HA 0.262 4.610 4.340 0.013 0.000 0.263 195 L C -0.256 176.581 176.870 -0.055 0.000 1.207 195 L CA -0.294 54.443 54.840 -0.171 0.000 1.017 195 L CB -0.289 41.650 42.059 -0.201 0.000 1.360 195 L HN 0.351 nan 8.230 nan 0.000 0.560 196 N N -0.653 118.003 118.700 -0.073 0.000 2.705 196 N HA -0.249 4.499 4.740 0.013 0.000 0.255 196 N C 0.426 176.070 175.510 0.224 0.000 1.008 196 N CA 0.293 53.386 53.050 0.071 0.000 0.742 196 N CB -0.599 37.940 38.487 0.087 0.000 0.906 196 N HN 0.421 nan 8.380 nan 0.000 0.541 197 W N -0.026 121.292 121.300 0.030 0.000 2.388 197 W HA 0.086 4.753 4.660 0.013 0.000 0.294 197 W C 1.405 177.950 176.519 0.043 0.000 1.212 197 W CA 0.842 58.203 57.345 0.027 0.000 1.271 197 W CB -0.352 29.110 29.460 0.004 0.000 1.126 197 W HN 0.397 nan 8.180 nan 0.000 0.535 198 M N -2.811 116.967 119.600 0.297 0.000 2.949 198 M HA 0.290 4.778 4.480 0.013 0.000 0.270 198 M C -1.040 175.383 176.300 0.206 0.000 1.221 198 M CA -1.095 54.336 55.300 0.217 0.000 0.818 198 M CB 1.918 34.638 32.600 0.200 0.000 1.635 198 M HN -0.194 nan 8.290 nan 0.000 0.492 199 H N 2.122 121.230 119.070 0.064 0.000 3.082 199 H HA 0.335 4.898 4.556 0.013 0.000 0.275 199 H C -1.390 173.929 175.328 -0.015 0.000 1.032 199 H CA 0.488 56.516 56.048 -0.032 0.000 1.477 199 H CB -0.060 29.657 29.762 -0.075 0.000 1.520 199 H HN 0.505 nan 8.280 nan 0.000 0.521 200 Y N 3.350 123.430 120.300 -0.366 0.000 2.326 200 Y HA 0.354 4.912 4.550 0.013 0.000 0.324 200 Y C -0.145 175.527 175.900 -0.379 0.000 1.291 200 Y CA -1.087 56.849 58.100 -0.273 0.000 1.348 200 Y CB 0.613 38.969 38.460 -0.172 0.000 1.294 200 Y HN 0.780 nan 8.280 nan 0.000 0.525 201 N N -0.922 117.772 118.700 -0.010 0.000 3.379 201 N HA 0.219 4.967 4.740 0.013 0.000 0.350 201 N C 0.154 175.672 175.510 0.014 0.000 1.553 201 N CA -0.840 52.178 53.050 -0.053 0.000 0.712 201 N CB 0.407 38.858 38.487 -0.060 0.000 1.880 201 N HN 0.676 nan 8.380 nan 0.000 0.648 202 Q N -0.769 118.965 119.800 -0.110 0.000 2.234 202 Q HA -0.148 4.200 4.340 0.013 0.000 0.206 202 Q C 1.147 177.041 176.000 -0.176 0.000 0.980 202 Q CA 2.133 57.746 55.803 -0.317 0.000 0.869 202 Q CB -0.738 27.568 28.738 -0.720 0.000 0.912 202 Q HN 0.872 nan 8.270 nan 0.000 0.436 203 T N -1.054 113.472 114.554 -0.046 0.000 2.977 203 T HA -0.112 4.246 4.350 0.013 0.000 0.271 203 T C 2.007 176.780 174.700 0.121 0.000 1.105 203 T CA 1.124 63.258 62.100 0.056 0.000 1.116 203 T CB -0.749 68.162 68.868 0.071 0.000 0.878 203 T HN 0.306 nan 8.240 nan 0.000 0.509 204 V N 0.261 120.232 119.914 0.095 0.000 2.490 204 V HA -0.139 3.989 4.120 0.013 0.000 0.250 204 V C 2.093 178.291 176.094 0.174 0.000 1.061 204 V CA 1.940 64.296 62.300 0.093 0.000 1.064 204 V CB -0.808 31.000 31.823 -0.025 0.000 0.670 204 V HN 0.232 nan 8.190 nan 0.000 0.461 205 D N 0.635 121.148 120.400 0.189 0.000 2.144 205 D HA -0.049 4.599 4.640 0.013 0.000 0.200 205 D C 2.198 178.615 176.300 0.195 0.000 0.978 205 D CA 1.336 55.464 54.000 0.213 0.000 0.833 205 D CB -0.117 40.879 40.800 0.328 0.000 0.961 205 D HN 0.412 nan 8.370 nan 0.000 0.470 206 I N 0.455 121.156 120.570 0.218 0.000 2.286 206 I HA -0.216 3.962 4.170 0.013 0.000 0.248 206 I C 2.352 178.579 176.117 0.184 0.000 1.115 206 I CA 0.655 62.059 61.300 0.173 0.000 1.392 206 I CB -1.018 37.081 38.000 0.164 0.000 1.065 206 I HN 0.280 nan 8.210 nan 0.000 0.418 207 W N 2.164 123.511 121.300 0.079 0.000 2.318 207 W HA -0.268 4.400 4.660 0.013 0.000 0.313 207 W C 2.561 179.150 176.519 0.117 0.000 1.221 207 W CA 2.072 59.474 57.345 0.095 0.000 1.266 207 W CB -0.329 29.171 29.460 0.066 0.000 1.150 207 W HN 0.117 nan 8.180 nan 0.000 0.496 208 S N 0.729 116.618 115.700 0.314 0.000 2.370 208 S HA -0.201 4.277 4.470 0.013 0.000 0.226 208 S C 1.833 176.491 174.600 0.095 0.000 1.033 208 S CA 1.766 60.106 58.200 0.233 0.000 1.011 208 S CB -0.857 62.448 63.200 0.175 0.000 0.852 208 S HN 0.143 nan 8.310 nan 0.000 0.457 209 V N 1.849 121.787 119.914 0.041 0.000 2.332 209 V HA -0.169 3.959 4.120 0.013 0.000 0.248 209 V C 2.657 178.729 176.094 -0.037 0.000 1.055 209 V CA 1.928 64.224 62.300 -0.007 0.000 1.038 209 V CB -1.617 30.201 31.823 -0.007 0.000 0.651 209 V HN 0.591 nan 8.190 nan 0.000 0.450 210 G N -0.951 107.797 108.800 -0.088 0.000 2.446 210 G HA2 -0.290 3.678 3.960 0.013 0.000 0.217 210 G HA3 -0.290 3.678 3.960 0.013 0.000 0.217 210 G C 1.739 176.524 174.900 -0.190 0.000 1.168 210 G CA 1.420 46.413 45.100 -0.178 0.000 0.771 210 G HN 0.546 nan 8.290 nan 0.000 0.551 211 C N 0.275 119.477 119.300 -0.162 0.000 2.429 211 C HA 0.047 4.515 4.460 0.013 0.000 0.277 211 C C 2.850 177.879 174.990 0.064 0.000 1.262 211 C CA 0.498 59.473 59.018 -0.071 0.000 1.733 211 C CB -1.018 26.785 27.740 0.105 0.000 2.010 211 C HN 0.470 nan 8.230 nan 0.000 0.483 212 I N 0.442 121.081 120.570 0.115 0.000 2.202 212 I HA -0.264 3.914 4.170 0.013 0.000 0.242 212 I C 2.665 178.786 176.117 0.007 0.000 1.091 212 I CA 1.726 63.073 61.300 0.079 0.000 1.368 212 I CB -0.482 37.507 38.000 -0.018 0.000 1.058 212 I HN 0.345 nan 8.210 nan 0.000 0.410 213 M N 0.927 120.506 119.600 -0.036 0.000 2.080 213 M HA -0.257 4.231 4.480 0.013 0.000 0.260 213 M C 2.427 178.654 176.300 -0.123 0.000 1.068 213 M CA 2.357 57.621 55.300 -0.059 0.000 1.109 213 M CB -0.174 32.379 32.600 -0.079 0.000 1.342 213 M HN 0.262 nan 8.290 nan 0.000 0.405 214 A N 0.030 122.734 122.820 -0.193 0.000 1.883 214 A HA -0.279 4.049 4.320 0.013 0.000 0.217 214 A C 1.974 179.517 177.584 -0.069 0.000 1.186 214 A CA 2.235 54.135 52.037 -0.228 0.000 0.624 214 A CB -1.102 17.777 19.000 -0.203 0.000 0.822 214 A HN 0.744 nan 8.150 nan 0.000 0.444 215 E N -0.226 119.952 120.200 -0.038 0.000 2.085 215 E HA -0.172 4.186 4.350 0.013 0.000 0.194 215 E C 1.934 178.542 176.600 0.013 0.000 0.994 215 E CA 1.161 57.562 56.400 0.003 0.000 0.801 215 E CB -0.226 29.515 29.700 0.068 0.000 0.743 215 E HN 0.648 nan 8.360 nan 0.000 0.453 216 L N 0.369 121.598 121.223 0.011 0.000 2.083 216 L HA -0.197 4.151 4.340 0.013 0.000 0.209 216 L C 2.507 179.394 176.870 0.028 0.000 1.083 216 L CA 0.831 55.685 54.840 0.023 0.000 0.752 216 L CB -0.358 41.721 42.059 0.034 0.000 0.899 216 L HN 0.267 nan 8.230 nan 0.000 0.433 217 L N -0.664 120.562 121.223 0.005 0.000 2.156 217 L HA -0.122 4.226 4.340 0.013 0.000 0.208 217 L C 2.536 179.430 176.870 0.040 0.000 1.095 217 L CA 1.704 56.552 54.840 0.013 0.000 0.770 217 L CB -0.484 41.540 42.059 -0.058 0.000 0.914 217 L HN 0.440 nan 8.230 nan 0.000 0.439 218 T N -5.478 109.102 114.554 0.042 0.000 2.990 218 T HA 0.251 4.609 4.350 0.013 0.000 0.249 218 T C 1.474 176.183 174.700 0.015 0.000 1.039 218 T CA 0.494 62.620 62.100 0.042 0.000 1.036 218 T CB 0.832 69.731 68.868 0.052 0.000 0.994 218 T HN 0.339 nan 8.240 nan 0.000 0.489 219 G N 2.080 110.888 108.800 0.013 0.000 2.162 219 G HA2 -0.201 3.767 3.960 0.013 0.000 0.260 219 G HA3 -0.201 3.767 3.960 0.013 0.000 0.260 219 G C -0.019 174.877 174.900 -0.005 0.000 0.976 219 G CA -0.067 45.039 45.100 0.009 0.000 0.655 219 G HN 0.684 nan 8.290 nan 0.000 0.533 220 R N 0.139 120.623 120.500 -0.027 0.000 2.686 220 R HA 0.527 4.875 4.340 0.013 0.000 0.283 220 R C -0.026 176.206 176.300 -0.113 0.000 0.978 220 R CA -0.463 55.596 56.100 -0.069 0.000 0.897 220 R CB 0.693 30.938 30.300 -0.092 0.000 1.192 220 R HN 0.149 nan 8.270 nan 0.000 0.457 221 T N 2.836 117.282 114.554 -0.179 0.000 2.905 221 T HA -0.043 4.315 4.350 0.013 0.000 0.299 221 T C 1.623 176.098 174.700 -0.374 0.000 1.024 221 T CA -0.086 61.831 62.100 -0.305 0.000 1.151 221 T CB 0.464 68.968 68.868 -0.606 0.000 0.987 221 T HN 0.362 nan 8.240 nan 0.000 0.535 222 L N 2.795 123.759 121.223 -0.432 0.000 2.027 222 L HA 0.229 4.577 4.340 0.013 0.000 0.206 222 L C 0.570 176.968 176.870 -0.786 0.000 1.074 222 L CA 1.666 56.108 54.840 -0.663 0.000 0.745 222 L CB -0.193 41.344 42.059 -0.870 0.000 0.898 222 L HN 0.721 nan 8.230 nan 0.000 0.433 223 F N 0.925 120.704 119.950 -0.285 0.000 2.523 223 F HA 0.362 4.897 4.527 0.013 0.000 0.322 223 F C -1.960 173.544 175.800 -0.493 0.000 1.361 223 F CA -1.616 56.234 58.000 -0.249 0.000 1.151 223 F CB 0.452 39.409 39.000 -0.070 0.000 1.391 223 F HN 0.024 nan 8.300 nan 0.000 0.566 224 P HA 0.090 nan 4.420 nan 0.000 0.226 224 P C 0.624 177.707 177.300 -0.360 0.000 1.783 224 P CA 0.256 62.622 63.100 -1.222 0.000 0.980 224 P CB 0.101 31.244 31.700 -0.928 0.000 1.967 225 G N 1.172 109.944 108.800 -0.046 0.000 2.432 225 G HA2 0.144 4.112 3.960 0.013 0.000 0.239 225 G HA3 0.144 4.112 3.960 0.013 0.000 0.239 225 G C 1.194 176.363 174.900 0.449 0.000 1.291 225 G CA -0.102 45.131 45.100 0.221 0.000 0.863 225 G HN 0.327 nan 8.290 nan 0.000 0.560 226 T N -1.594 113.177 114.554 0.362 0.000 3.088 226 T HA 0.194 4.552 4.350 0.013 0.000 0.259 226 T C 0.405 175.267 174.700 0.270 0.000 1.122 226 T CA 0.844 63.174 62.100 0.383 0.000 1.095 226 T CB -0.299 68.687 68.868 0.196 0.000 0.930 226 T HN 0.780 nan 8.240 nan 0.000 0.508 227 D N -2.199 118.332 120.400 0.220 0.000 2.769 227 D HA 0.173 4.821 4.640 0.013 0.000 0.309 227 D C 0.402 176.807 176.300 0.175 0.000 1.315 227 D CA -0.904 53.214 54.000 0.197 0.000 0.780 227 D CB 0.055 40.956 40.800 0.169 0.000 1.312 227 D HN -0.038 nan 8.370 nan 0.000 0.437 228 H N -0.524 118.568 119.070 0.036 0.000 2.319 228 H HA -0.103 4.461 4.556 0.013 0.000 0.297 228 H C 1.494 176.834 175.328 0.021 0.000 1.097 228 H CA 1.516 57.568 56.048 0.006 0.000 1.285 228 H CB 0.075 29.819 29.762 -0.030 0.000 1.368 228 H HN 0.311 nan 8.280 nan 0.000 0.495 229 I N 0.855 121.525 120.570 0.167 0.000 2.202 229 I HA -0.197 3.981 4.170 0.013 0.000 0.242 229 I C 2.310 178.505 176.117 0.130 0.000 1.091 229 I CA 1.195 62.576 61.300 0.135 0.000 1.368 229 I CB -1.075 36.980 38.000 0.091 0.000 1.058 229 I HN 0.209 nan 8.210 nan 0.000 0.410 230 D N 0.592 121.063 120.400 0.118 0.000 2.123 230 D HA -0.270 4.378 4.640 0.013 0.000 0.196 230 D C 2.268 178.626 176.300 0.096 0.000 0.992 230 D CA 1.449 55.514 54.000 0.107 0.000 0.833 230 D CB 0.016 40.885 40.800 0.115 0.000 0.954 230 D HN 0.314 nan 8.370 nan 0.000 0.455 231 Q N -0.799 119.057 119.800 0.093 0.000 2.084 231 Q HA -0.147 4.201 4.340 0.013 0.000 0.202 231 Q C 2.187 178.179 176.000 -0.013 0.000 0.978 231 Q CA 0.980 56.817 55.803 0.057 0.000 0.844 231 Q CB -0.197 28.570 28.738 0.049 0.000 0.898 231 Q HN 0.367 nan 8.270 nan 0.000 0.426 232 L N 1.103 122.331 121.223 0.008 0.000 2.042 232 L HA -0.204 4.144 4.340 0.013 0.000 0.210 232 L C 1.866 178.754 176.870 0.030 0.000 1.076 232 L CA 1.913 56.756 54.840 0.005 0.000 0.749 232 L CB -0.278 41.850 42.059 0.114 0.000 0.893 232 L HN 0.063 nan 8.230 nan 0.000 0.432 233 K N -0.734 119.707 120.400 0.069 0.000 2.057 233 K HA -0.146 4.182 4.320 0.013 0.000 0.207 233 K C 2.077 178.710 176.600 0.055 0.000 1.049 233 K CA 1.708 58.036 56.287 0.067 0.000 0.931 233 K CB -0.345 32.202 32.500 0.078 0.000 0.714 233 K HN 0.352 nan 8.250 nan 0.000 0.440 234 L N 0.750 122.009 121.223 0.060 0.000 2.046 234 L HA -0.210 4.138 4.340 0.013 0.000 0.208 234 L C 2.381 179.315 176.870 0.106 0.000 1.077 234 L CA 1.239 56.150 54.840 0.118 0.000 0.747 234 L CB -0.499 41.673 42.059 0.189 0.000 0.896 234 L HN 0.190 nan 8.230 nan 0.000 0.432 235 I N -0.170 120.300 120.570 -0.168 0.000 2.142 235 I HA -0.323 3.855 4.170 0.013 0.000 0.240 235 I C 2.417 178.531 176.117 -0.005 0.000 1.078 235 I CA 1.444 62.504 61.300 -0.401 0.000 1.343 235 I CB -0.248 37.452 38.000 -0.501 0.000 1.046 235 I HN 0.207 nan 8.210 nan 0.000 0.405 236 L N 0.089 121.330 121.223 0.030 0.000 2.201 236 L HA -0.169 4.179 4.340 0.013 0.000 0.212 236 L C 2.695 179.623 176.870 0.096 0.000 1.105 236 L CA 0.956 55.846 54.840 0.085 0.000 0.775 236 L CB -0.625 41.477 42.059 0.072 0.000 0.913 236 L HN 0.247 nan 8.230 nan 0.000 0.440 237 R N 0.466 121.019 120.500 0.088 0.000 2.096 237 R HA -0.205 4.143 4.340 0.013 0.000 0.235 237 R C 2.288 178.648 176.300 0.102 0.000 1.127 237 R CA 1.448 57.596 56.100 0.080 0.000 0.968 237 R CB -0.117 30.220 30.300 0.061 0.000 0.861 237 R HN 0.213 nan 8.270 nan 0.000 0.440 238 L N 0.200 121.515 121.223 0.153 0.000 2.049 238 L HA -0.057 4.291 4.340 0.013 0.000 0.203 238 L C 1.973 179.014 176.870 0.285 0.000 1.074 238 L CA 1.551 56.489 54.840 0.164 0.000 0.749 238 L CB -0.014 42.169 42.059 0.206 0.000 0.907 238 L HN 0.165 nan 8.230 nan 0.000 0.439 239 V N -2.510 117.593 119.914 0.314 0.000 3.650 239 V HA 0.592 4.720 4.120 0.013 0.000 0.271 239 V C 0.874 177.103 176.094 0.226 0.000 1.281 239 V CA 0.128 62.637 62.300 0.348 0.000 1.120 239 V CB -1.080 30.991 31.823 0.413 0.000 0.856 239 V HN 0.642 nan 8.190 nan 0.000 0.443 240 G N 1.077 109.980 108.800 0.172 0.000 2.690 240 G HA2 -0.024 3.944 3.960 0.013 0.000 0.686 240 G HA3 -0.024 3.944 3.960 0.013 0.000 0.686 240 G C -0.262 174.695 174.900 0.096 0.000 1.277 240 G CA -0.324 44.845 45.100 0.115 0.000 0.799 240 G HN 1.290 nan 8.290 nan 0.000 0.613 241 T N 0.641 115.229 114.554 0.058 0.000 2.898 241 T HA 0.617 4.975 4.350 0.013 0.000 0.301 241 T C -1.627 173.086 174.700 0.022 0.000 1.049 241 T CA -0.465 61.654 62.100 0.032 0.000 1.095 241 T CB 1.365 70.231 68.868 -0.004 0.000 0.976 241 T HN 0.685 nan 8.240 nan 0.000 0.539 242 P HA 0.309 nan 4.420 nan 0.000 0.271 242 P C 0.482 177.760 177.300 -0.038 0.000 1.218 242 P CA -0.243 62.841 63.100 -0.025 0.000 0.780 242 P CB 0.347 31.984 31.700 -0.105 0.000 0.901 243 G N 0.506 109.293 108.800 -0.022 0.000 2.557 243 G HA2 0.373 4.340 3.960 0.013 0.000 0.292 243 G HA3 0.373 4.340 3.960 0.013 0.000 0.292 243 G C 1.143 176.018 174.900 -0.041 0.000 1.237 243 G CA -0.089 44.996 45.100 -0.024 0.000 0.978 243 G HN 0.474 nan 8.290 nan 0.000 0.498 244 A N -0.853 121.946 122.820 -0.035 0.000 1.940 244 A HA -0.104 4.224 4.320 0.013 0.000 0.219 244 A C 2.043 179.604 177.584 -0.037 0.000 1.176 244 A CA 2.222 54.235 52.037 -0.040 0.000 0.631 244 A CB -0.565 18.418 19.000 -0.029 0.000 0.814 244 A HN 0.791 nan 8.150 nan 0.000 0.446 245 E N -0.756 119.429 120.200 -0.024 0.000 2.031 245 E HA -0.207 4.151 4.350 0.013 0.000 0.193 245 E C 1.923 178.511 176.600 -0.021 0.000 0.994 245 E CA 1.438 57.829 56.400 -0.015 0.000 0.800 245 E CB -0.204 29.495 29.700 -0.001 0.000 0.752 245 E HN 0.463 nan 8.360 nan 0.000 0.447 246 L N 0.895 122.103 121.223 -0.026 0.000 2.056 246 L HA -0.114 4.234 4.340 0.013 0.000 0.207 246 L C 2.168 178.981 176.870 -0.095 0.000 1.078 246 L CA 1.383 56.201 54.840 -0.037 0.000 0.749 246 L CB -0.448 41.597 42.059 -0.023 0.000 0.901 246 L HN 0.226 nan 8.230 nan 0.000 0.433 247 L N -0.481 120.669 121.223 -0.123 0.000 2.043 247 L HA -0.301 4.047 4.340 0.013 0.000 0.212 247 L C 2.580 179.377 176.870 -0.122 0.000 1.075 247 L CA 1.655 56.396 54.840 -0.165 0.000 0.752 247 L CB -0.570 41.405 42.059 -0.140 0.000 0.891 247 L HN 0.270 nan 8.230 nan 0.000 0.432 248 K N -0.059 120.296 120.400 -0.075 0.000 2.147 248 K HA -0.184 4.144 4.320 0.013 0.000 0.205 248 K C 1.928 178.506 176.600 -0.038 0.000 1.049 248 K CA 1.243 57.501 56.287 -0.049 0.000 0.936 248 K CB -0.020 32.462 32.500 -0.030 0.000 0.722 248 K HN 0.333 nan 8.250 nan 0.000 0.446 249 K N 0.434 120.813 120.400 -0.035 0.000 2.418 249 K HA 0.081 4.409 4.320 0.013 0.000 0.195 249 K C 0.397 176.997 176.600 -0.001 0.000 1.035 249 K CA 0.255 56.539 56.287 -0.004 0.000 1.003 249 K CB 0.223 32.735 32.500 0.020 0.000 0.793 249 K HN 0.096 nan 8.250 nan 0.000 0.494 250 I N 2.843 123.373 120.570 -0.067 0.000 2.372 250 I HA -0.081 4.097 4.170 0.013 0.000 0.298 250 I C 1.348 177.445 176.117 -0.034 0.000 1.137 250 I CA -0.154 61.096 61.300 -0.084 0.000 1.314 250 I CB 0.617 38.421 38.000 -0.326 0.000 1.444 250 I HN 0.145 nan 8.210 nan 0.000 0.541 251 S N 2.266 117.983 115.700 0.029 0.000 2.423 251 S HA -0.106 4.372 4.470 0.013 0.000 0.231 251 S C 1.204 175.822 174.600 0.031 0.000 1.014 251 S CA 0.030 58.248 58.200 0.030 0.000 0.965 251 S CB -0.073 63.157 63.200 0.049 0.000 0.785 251 S HN 0.594 nan 8.310 nan 0.000 0.495 252 S N 1.723 117.454 115.700 0.051 0.000 2.443 252 S HA 0.119 4.597 4.470 0.013 0.000 0.284 252 S C 0.976 175.587 174.600 0.017 0.000 1.206 252 S CA -0.476 57.756 58.200 0.054 0.000 1.074 252 S CB 0.416 63.681 63.200 0.110 0.000 0.963 252 S HN 0.564 nan 8.310 nan 0.000 0.501 253 E N 3.732 123.940 120.200 0.014 0.000 2.153 253 E HA -0.118 4.240 4.350 0.013 0.000 0.194 253 E C 1.836 178.441 176.600 0.010 0.000 0.988 253 E CA 1.132 57.532 56.400 0.001 0.000 0.811 253 E CB -0.147 29.555 29.700 0.004 0.000 0.746 253 E HN 0.722 nan 8.360 nan 0.000 0.466 254 S N -0.335 115.383 115.700 0.029 0.000 2.345 254 S HA -0.113 4.365 4.470 0.013 0.000 0.220 254 S C 2.018 176.662 174.600 0.073 0.000 1.031 254 S CA 1.204 59.431 58.200 0.045 0.000 0.996 254 S CB -0.241 62.984 63.200 0.043 0.000 0.882 254 S HN 0.432 nan 8.310 nan 0.000 0.445 255 A N 1.778 124.650 122.820 0.086 0.000 1.902 255 A HA -0.118 4.210 4.320 0.013 0.000 0.217 255 A C 2.171 179.747 177.584 -0.012 0.000 1.181 255 A CA 1.841 53.955 52.037 0.127 0.000 0.623 255 A CB -0.796 18.337 19.000 0.222 0.000 0.818 255 A HN 0.617 nan 8.150 nan 0.000 0.443 256 R N -0.088 120.347 120.500 -0.108 0.000 2.083 256 R HA -0.187 4.161 4.340 0.013 0.000 0.237 256 R C 2.247 178.488 176.300 -0.097 0.000 1.137 256 R CA 1.805 57.801 56.100 -0.172 0.000 0.951 256 R CB -0.433 29.785 30.300 -0.136 0.000 0.851 256 R HN 0.710 nan 8.270 nan 0.000 0.434 257 N N -0.444 118.240 118.700 -0.025 0.000 2.166 257 N HA -0.238 4.510 4.740 0.013 0.000 0.186 257 N C 1.762 177.292 175.510 0.034 0.000 1.019 257 N CA 1.419 54.470 53.050 0.001 0.000 0.856 257 N CB -0.144 38.358 38.487 0.025 0.000 0.993 257 N HN 0.307 nan 8.380 nan 0.000 0.426 258 Y N 1.687 121.969 120.300 -0.030 0.000 2.200 258 Y HA -0.086 4.471 4.550 0.013 0.000 0.290 258 Y C 2.300 178.190 175.900 -0.016 0.000 1.137 258 Y CA 1.017 59.113 58.100 -0.006 0.000 1.163 258 Y CB -0.413 38.064 38.460 0.028 0.000 0.988 258 Y HN 0.004 nan 8.280 nan 0.000 0.518 259 I N 0.951 121.382 120.570 -0.231 0.000 2.194 259 I HA -0.356 3.822 4.170 0.013 0.000 0.246 259 I C 2.106 178.053 176.117 -0.283 0.000 1.093 259 I CA 1.759 62.868 61.300 -0.319 0.000 1.355 259 I CB -1.383 36.444 38.000 -0.288 0.000 1.046 259 I HN 0.464 nan 8.210 nan 0.000 0.413 260 Q N 0.048 119.728 119.800 -0.200 0.000 2.436 260 Q HA -0.104 4.244 4.340 0.013 0.000 0.209 260 Q C 2.108 178.026 176.000 -0.137 0.000 0.965 260 Q CA 1.419 57.136 55.803 -0.144 0.000 0.910 260 Q CB -0.155 28.523 28.738 -0.101 0.000 0.980 260 Q HN 0.605 nan 8.270 nan 0.000 0.491 261 S N -0.079 115.510 115.700 -0.184 0.000 2.489 261 S HA 0.032 4.510 4.470 0.013 0.000 0.228 261 S C 0.835 175.339 174.600 -0.161 0.000 0.995 261 S CA -0.091 58.022 58.200 -0.145 0.000 0.934 261 S CB -0.132 63.003 63.200 -0.109 0.000 0.771 261 S HN 0.176 nan 8.310 nan 0.000 0.522 262 L N 2.732 123.817 121.223 -0.229 0.000 2.349 262 L HA 0.298 4.646 4.340 0.013 0.000 0.275 262 L C 0.190 177.003 176.870 -0.096 0.000 1.115 262 L CA -0.576 54.162 54.840 -0.170 0.000 0.820 262 L CB 0.603 42.537 42.059 -0.209 0.000 1.135 262 L HN 0.040 nan 8.230 nan 0.000 0.445 263 T N 2.916 117.435 114.554 -0.058 0.000 2.908 263 T HA 0.013 4.371 4.350 0.013 0.000 0.301 263 T C 0.240 174.923 174.700 -0.030 0.000 1.019 263 T CA -0.205 61.874 62.100 -0.035 0.000 1.152 263 T CB 0.154 69.011 68.868 -0.019 0.000 0.966 263 T HN 0.483 nan 8.240 nan 0.000 0.540 264 Q N 2.650 122.435 119.800 -0.025 0.000 2.364 264 Q HA 0.362 4.710 4.340 0.013 0.000 0.267 264 Q C -0.273 175.726 176.000 -0.001 0.000 0.999 264 Q CA 0.372 56.166 55.803 -0.016 0.000 0.886 264 Q CB 0.536 29.265 28.738 -0.016 0.000 1.243 264 Q HN 0.577 nan 8.270 nan 0.000 0.415 265 M N 3.259 122.865 119.600 0.011 0.000 2.386 265 M HA 0.433 4.921 4.480 0.013 0.000 0.293 265 M C -2.413 173.909 176.300 0.037 0.000 1.120 265 M CA -2.127 53.188 55.300 0.024 0.000 0.909 265 M CB 2.455 35.074 32.600 0.032 0.000 1.661 265 M HN 0.412 nan 8.290 nan 0.000 0.452 266 P HA 0.171 nan 4.420 nan 0.000 0.276 266 P C -1.277 176.070 177.300 0.078 0.000 1.244 266 P CA -0.519 62.612 63.100 0.051 0.000 0.801 266 P CB 0.744 32.469 31.700 0.042 0.000 1.006 267 K N 2.391 122.849 120.400 0.097 0.000 2.489 267 K HA 0.075 4.403 4.320 0.013 0.000 0.278 267 K C 0.284 176.979 176.600 0.157 0.000 1.000 267 K CA 0.070 56.447 56.287 0.150 0.000 1.012 267 K CB 0.052 32.636 32.500 0.140 0.000 0.903 267 K HN 0.418 nan 8.250 nan 0.000 0.485 268 M N 2.655 122.379 119.600 0.207 0.000 2.202 268 M HA 0.011 4.499 4.480 0.013 0.000 0.316 268 M C 0.633 177.089 176.300 0.261 0.000 1.138 268 M CA -0.322 55.078 55.300 0.167 0.000 1.151 268 M CB 0.402 33.049 32.600 0.078 0.000 1.422 268 M HN 0.577 nan 8.290 nan 0.000 0.471 269 N N 1.028 119.831 118.700 0.171 0.000 2.401 269 N HA 0.052 4.800 4.740 0.013 0.000 0.255 269 N C 0.011 175.675 175.510 0.257 0.000 1.110 269 N CA 0.185 53.352 53.050 0.195 0.000 0.949 269 N CB 0.291 38.837 38.487 0.099 0.000 1.110 269 N HN 0.432 nan 8.380 nan 0.000 0.490 270 F N 2.470 122.454 119.950 0.056 0.000 2.216 270 F HA -0.049 4.486 4.527 0.013 0.000 0.300 270 F C 2.261 178.149 175.800 0.146 0.000 1.085 270 F CA 0.914 58.993 58.000 0.132 0.000 1.326 270 F CB -0.730 38.392 39.000 0.204 0.000 1.027 270 F HN 0.672 nan 8.300 nan 0.000 0.497 271 A N -0.103 122.873 122.820 0.260 0.000 2.019 271 A HA -0.211 4.117 4.320 0.013 0.000 0.219 271 A C 1.942 179.572 177.584 0.076 0.000 1.164 271 A CA 1.942 54.071 52.037 0.154 0.000 0.644 271 A CB -0.958 18.105 19.000 0.105 0.000 0.805 271 A HN 0.503 nan 8.150 nan 0.000 0.449 272 N N -0.855 117.868 118.700 0.037 0.000 2.424 272 N HA 0.032 4.780 4.740 0.013 0.000 0.178 272 N C 1.271 176.704 175.510 -0.128 0.000 1.060 272 N CA 0.699 53.732 53.050 -0.029 0.000 0.901 272 N CB 0.218 38.693 38.487 -0.020 0.000 0.979 272 N HN 0.279 nan 8.380 nan 0.000 0.451 273 V N -0.007 119.765 119.914 -0.236 0.000 2.446 273 V HA -0.024 4.104 4.120 0.013 0.000 0.244 273 V C 0.218 175.903 176.094 -0.683 0.000 1.039 273 V CA 1.183 63.138 62.300 -0.575 0.000 1.045 273 V CB -0.228 31.014 31.823 -0.968 0.000 0.681 273 V HN 0.170 nan 8.190 nan 0.000 0.459 274 F N 0.595 120.479 119.950 -0.110 0.000 2.461 274 F HA 0.478 5.014 4.527 0.014 0.000 0.321 274 F C 0.347 176.118 175.800 -0.049 0.000 1.203 274 F CA -0.489 57.457 58.000 -0.090 0.000 1.238 274 F CB -0.398 38.547 39.000 -0.092 0.000 1.528 274 F HN -0.041 nan 8.300 nan 0.000 0.554 275 I N 1.726 122.318 120.570 0.037 0.000 2.741 275 I HA 0.081 4.259 4.170 0.013 0.000 0.288 275 I C 1.414 177.561 176.117 0.049 0.000 1.192 275 I CA 1.009 62.327 61.300 0.030 0.000 1.426 275 I CB 0.003 37.998 38.000 -0.008 0.000 1.367 275 I HN 0.793 nan 8.210 nan 0.000 0.563 276 G N 4.119 112.948 108.800 0.048 0.000 2.199 276 G HA2 -0.229 3.739 3.960 0.013 0.000 0.254 276 G HA3 -0.229 3.739 3.960 0.013 0.000 0.254 276 G C 0.418 175.348 174.900 0.051 0.000 0.982 276 G CA -0.051 45.074 45.100 0.043 0.000 0.632 276 G HN 1.001 nan 8.290 nan 0.000 0.529 277 A N 0.142 123.001 122.820 0.065 0.000 2.407 277 A HA 0.550 4.878 4.320 0.013 0.000 0.248 277 A C 0.759 178.362 177.584 0.032 0.000 1.082 277 A CA 0.394 52.459 52.037 0.047 0.000 0.785 277 A CB 0.211 19.233 19.000 0.036 0.000 1.020 277 A HN 0.805 nan 8.150 nan 0.000 0.489 278 N N 1.854 120.573 118.700 0.032 0.000 2.223 278 N HA -0.030 4.718 4.740 0.013 0.000 0.271 278 N C -1.708 173.800 175.510 -0.004 0.000 1.315 278 N CA -1.054 52.022 53.050 0.044 0.000 0.835 278 N CB 0.662 39.227 38.487 0.130 0.000 1.066 278 N HN 0.220 nan 8.380 nan 0.000 0.486 279 P HA -0.130 nan 4.420 nan 0.000 0.217 279 P C 1.436 178.731 177.300 -0.009 0.000 1.148 279 P CA 1.098 64.204 63.100 0.011 0.000 0.828 279 P CB 0.249 31.963 31.700 0.024 0.000 0.783 280 L N -1.471 119.758 121.223 0.011 0.000 2.141 280 L HA -0.110 4.238 4.340 0.013 0.000 0.209 280 L C 2.455 179.187 176.870 -0.230 0.000 1.094 280 L CA 1.317 56.185 54.840 0.047 0.000 0.763 280 L CB -1.048 41.124 42.059 0.189 0.000 0.908 280 L HN -0.041 nan 8.230 nan 0.000 0.437 281 A N -0.221 122.292 122.820 -0.512 0.000 1.898 281 A HA -0.132 4.196 4.320 0.013 0.000 0.216 281 A C 2.332 179.615 177.584 -0.502 0.000 1.181 281 A CA 1.584 53.070 52.037 -0.918 0.000 0.620 281 A CB -0.754 17.790 19.000 -0.761 0.000 0.819 281 A HN 0.167 nan 8.150 nan 0.000 0.442 282 V N 0.536 120.293 119.914 -0.262 0.000 2.295 282 V HA -0.288 3.840 4.120 0.013 0.000 0.246 282 V C 2.336 178.369 176.094 -0.102 0.000 1.049 282 V CA 2.559 64.796 62.300 -0.104 0.000 1.024 282 V CB -0.870 30.979 31.823 0.044 0.000 0.648 282 V HN 0.734 nan 8.190 nan 0.000 0.447 283 D N -0.355 119.984 120.400 -0.102 0.000 2.104 283 D HA -0.201 4.447 4.640 0.013 0.000 0.194 283 D C 1.959 178.155 176.300 -0.174 0.000 0.994 283 D CA 1.345 55.305 54.000 -0.066 0.000 0.830 283 D CB -0.121 40.728 40.800 0.080 0.000 0.959 283 D HN 0.278 nan 8.370 nan 0.000 0.452 284 L N 0.158 121.154 121.223 -0.379 0.000 2.027 284 L HA -0.031 4.317 4.340 0.013 0.000 0.206 284 L C 2.137 178.823 176.870 -0.307 0.000 1.074 284 L CA 1.411 55.924 54.840 -0.545 0.000 0.745 284 L CB -0.586 41.016 42.059 -0.762 0.000 0.898 284 L HN 0.199 nan 8.230 nan 0.000 0.433 285 L N -0.582 120.474 121.223 -0.278 0.000 2.043 285 L HA -0.270 4.078 4.340 0.013 0.000 0.212 285 L C 2.521 179.350 176.870 -0.069 0.000 1.075 285 L CA 1.708 56.455 54.840 -0.154 0.000 0.752 285 L CB -0.639 41.307 42.059 -0.189 0.000 0.891 285 L HN 0.381 nan 8.230 nan 0.000 0.432 286 E N -0.096 119.963 120.200 -0.235 0.000 2.153 286 E HA -0.224 4.134 4.350 0.013 0.000 0.194 286 E C 2.040 178.491 176.600 -0.248 0.000 0.988 286 E CA 1.013 57.103 56.400 -0.518 0.000 0.811 286 E CB 0.032 29.396 29.700 -0.561 0.000 0.746 286 E HN 0.485 nan 8.360 nan 0.000 0.466 287 K N -0.305 120.003 120.400 -0.152 0.000 2.314 287 K HA 0.097 4.425 4.320 0.013 0.000 0.198 287 K C 1.945 178.533 176.600 -0.020 0.000 1.045 287 K CA 0.485 56.731 56.287 -0.069 0.000 0.988 287 K CB 0.202 32.672 32.500 -0.050 0.000 0.783 287 K HN 0.108 nan 8.250 nan 0.000 0.484 288 M N 0.306 119.881 119.600 -0.041 0.000 2.325 288 M HA 0.028 4.516 4.480 0.013 0.000 0.265 288 M C 0.815 177.130 176.300 0.025 0.000 1.094 288 M CA 0.961 56.260 55.300 -0.002 0.000 1.161 288 M CB 0.233 32.803 32.600 -0.049 0.000 1.358 288 M HN -0.024 nan 8.290 nan 0.000 0.446 289 L N 1.712 122.920 121.223 -0.026 0.000 2.796 289 L HA 0.222 4.570 4.340 0.013 0.000 0.235 289 L C -0.779 176.227 176.870 0.227 0.000 1.344 289 L CA -0.623 54.173 54.840 -0.074 0.000 1.245 289 L CB -0.348 41.667 42.059 -0.073 0.000 1.556 289 L HN -0.057 nan 8.230 nan 0.000 0.423 290 V N 0.815 120.919 119.914 0.316 0.000 2.427 290 V HA 0.088 4.216 4.120 0.013 0.000 0.286 290 V C 1.018 177.364 176.094 0.419 0.000 1.034 290 V CA -0.514 61.963 62.300 0.295 0.000 0.893 290 V CB 2.347 34.270 31.823 0.167 0.000 0.982 290 V HN 0.372 nan 8.190 nan 0.000 0.452 291 L N 2.783 124.209 121.223 0.338 0.000 2.017 291 L HA 0.009 4.357 4.340 0.013 0.000 0.208 291 L C 1.268 178.244 176.870 0.178 0.000 1.073 291 L CA 1.707 56.694 54.840 0.246 0.000 0.745 291 L CB -0.287 41.900 42.059 0.213 0.000 0.894 291 L HN 0.794 nan 8.230 nan 0.000 0.432 292 D N -1.198 119.297 120.400 0.159 0.000 2.338 292 D HA 0.005 4.653 4.640 0.013 0.000 0.255 292 D C 1.432 177.808 176.300 0.127 0.000 1.237 292 D CA 0.741 54.817 54.000 0.126 0.000 0.883 292 D CB 1.177 42.032 40.800 0.092 0.000 1.087 292 D HN 0.374 nan 8.370 nan 0.000 0.485 293 S N 2.940 118.711 115.700 0.118 0.000 2.399 293 S HA -0.209 4.269 4.470 0.013 0.000 0.231 293 S C 1.301 175.958 174.600 0.095 0.000 1.022 293 S CA 0.773 59.040 58.200 0.112 0.000 0.983 293 S CB -0.033 63.219 63.200 0.088 0.000 0.803 293 S HN 0.441 nan 8.310 nan 0.000 0.480 294 D N 1.881 122.329 120.400 0.081 0.000 2.228 294 D HA -0.048 4.599 4.640 0.013 0.000 0.203 294 D C 1.650 177.990 176.300 0.065 0.000 0.988 294 D CA 1.147 55.186 54.000 0.065 0.000 0.864 294 D CB -0.141 40.693 40.800 0.056 0.000 0.928 294 D HN 0.600 nan 8.370 nan 0.000 0.469 295 K N -0.317 120.129 120.400 0.076 0.000 2.358 295 K HA 0.161 4.489 4.320 0.013 0.000 0.200 295 K C 0.505 177.153 176.600 0.080 0.000 1.030 295 K CA -0.275 56.054 56.287 0.070 0.000 1.097 295 K CB 0.924 33.463 32.500 0.065 0.000 0.862 295 K HN -0.028 nan 8.250 nan 0.000 0.534 296 R N 1.385 121.946 120.500 0.101 0.000 2.679 296 R HA 0.121 4.469 4.340 0.013 0.000 0.268 296 R C 0.323 176.675 176.300 0.087 0.000 1.044 296 R CA -0.140 56.026 56.100 0.111 0.000 1.105 296 R CB 0.496 30.887 30.300 0.152 0.000 0.989 296 R HN 0.106 nan 8.270 nan 0.000 0.447 297 I N 1.893 122.509 120.570 0.077 0.000 2.752 297 I HA -0.076 4.101 4.170 0.013 0.000 0.287 297 I C 0.832 177.001 176.117 0.087 0.000 1.188 297 I CA 0.466 61.810 61.300 0.074 0.000 1.427 297 I CB 0.787 38.823 38.000 0.061 0.000 1.365 297 I HN 0.733 nan 8.210 nan 0.000 0.585 298 T N 3.698 118.304 114.554 0.086 0.000 2.847 298 T HA 0.449 4.807 4.350 0.013 0.000 0.279 298 T C 1.042 175.802 174.700 0.100 0.000 0.984 298 T CA -0.163 61.997 62.100 0.100 0.000 0.988 298 T CB 1.559 70.480 68.868 0.088 0.000 1.040 298 T HN 0.704 nan 8.240 nan 0.000 0.528 299 A N 0.952 123.843 122.820 0.119 0.000 1.877 299 A HA 0.209 4.537 4.320 0.013 0.000 0.216 299 A C 2.680 180.281 177.584 0.028 0.000 1.186 299 A CA 1.829 53.895 52.037 0.048 0.000 0.620 299 A CB -1.616 17.381 19.000 -0.005 0.000 0.822 299 A HN 1.273 nan 8.150 nan 0.000 0.443 300 A N -0.673 122.179 122.820 0.053 0.000 1.908 300 A HA -0.257 4.071 4.320 0.013 0.000 0.218 300 A C 2.129 179.751 177.584 0.063 0.000 1.181 300 A CA 1.909 53.980 52.037 0.057 0.000 0.627 300 A CB -0.616 18.426 19.000 0.069 0.000 0.818 300 A HN 0.658 nan 8.150 nan 0.000 0.445 301 Q N -0.780 119.064 119.800 0.073 0.000 2.079 301 Q HA -0.005 4.343 4.340 0.013 0.000 0.200 301 Q C 2.406 178.472 176.000 0.110 0.000 0.974 301 Q CA 1.367 57.220 55.803 0.084 0.000 0.840 301 Q CB -0.389 28.401 28.738 0.086 0.000 0.898 301 Q HN 0.679 nan 8.270 nan 0.000 0.430 302 A N 0.764 123.656 122.820 0.119 0.000 1.933 302 A HA -0.156 4.172 4.320 0.013 0.000 0.218 302 A C 2.039 179.791 177.584 0.279 0.000 1.175 302 A CA 1.037 53.194 52.037 0.199 0.000 0.628 302 A CB -0.676 18.421 19.000 0.161 0.000 0.814 302 A HN 0.309 nan 8.150 nan 0.000 0.444 303 L N -0.953 120.320 121.223 0.085 0.000 2.127 303 L HA -0.205 4.143 4.340 0.013 0.000 0.211 303 L C 2.750 179.492 176.870 -0.214 0.000 1.089 303 L CA 1.090 55.929 54.840 -0.002 0.000 0.757 303 L CB -0.343 41.705 42.059 -0.019 0.000 0.899 303 L HN 0.438 nan 8.230 nan 0.000 0.434 304 A N -2.345 120.334 122.820 -0.235 0.000 2.251 304 A HA -0.055 4.273 4.320 0.013 0.000 0.209 304 A C 0.950 178.536 177.584 0.003 0.000 1.187 304 A CA -0.096 51.740 52.037 -0.335 0.000 0.823 304 A CB -0.653 18.289 19.000 -0.097 0.000 0.846 304 A HN 0.326 nan 8.150 nan 0.000 0.486 305 H N -0.075 119.046 119.070 0.084 0.000 2.815 305 H HA 0.306 4.870 4.556 0.013 0.000 0.350 305 H C 1.390 176.776 175.328 0.096 0.000 1.080 305 H CA 0.465 56.576 56.048 0.105 0.000 1.433 305 H CB 1.210 31.052 29.762 0.133 0.000 1.432 305 H HN 0.153 nan 8.280 nan 0.000 0.592 306 A N 4.987 127.626 122.820 -0.302 0.000 2.070 306 A HA -0.240 4.088 4.320 0.013 0.000 0.220 306 A C 1.936 179.546 177.584 0.044 0.000 1.159 306 A CA 1.084 53.056 52.037 -0.107 0.000 0.656 306 A CB -0.829 18.061 19.000 -0.184 0.000 0.800 306 A HN 0.844 nan 8.150 nan 0.000 0.453 307 Y N -0.397 119.908 120.300 0.008 0.000 2.315 307 Y HA -0.172 4.386 4.550 0.013 0.000 0.288 307 Y C 0.985 176.701 175.900 -0.307 0.000 1.154 307 Y CA 1.246 59.219 58.100 -0.211 0.000 1.229 307 Y CB -0.364 37.833 38.460 -0.439 0.000 0.980 307 Y HN 0.348 nan 8.280 nan 0.000 0.540 308 F N -1.170 118.880 119.950 0.167 0.000 2.668 308 F HA 0.352 4.887 4.527 0.014 0.000 0.297 308 F C 1.949 177.785 175.800 0.059 0.000 1.124 308 F CA 0.071 58.133 58.000 0.104 0.000 1.353 308 F CB -0.412 38.745 39.000 0.261 0.000 0.992 308 F HN 0.036 nan 8.300 nan 0.000 0.524 309 A N 1.014 123.905 122.820 0.118 0.000 1.927 309 A HA -0.309 4.019 4.320 0.013 0.000 0.220 309 A C 2.298 179.865 177.584 -0.029 0.000 1.185 309 A CA 2.345 54.420 52.037 0.063 0.000 0.639 309 A CB -0.670 18.331 19.000 0.003 0.000 0.820 309 A HN 0.625 nan 8.150 nan 0.000 0.451 310 Q N -2.830 116.868 119.800 -0.170 0.000 2.435 310 Q HA -0.026 4.322 4.340 0.013 0.000 0.207 310 Q C 1.356 177.014 176.000 -0.571 0.000 0.956 310 Q CA 1.364 56.931 55.803 -0.393 0.000 0.917 310 Q CB -0.321 28.087 28.738 -0.550 0.000 0.997 310 Q HN 0.771 nan 8.270 nan 0.000 0.497 311 Y N -0.369 119.819 120.300 -0.187 0.000 2.535 311 Y HA 0.167 4.724 4.550 0.012 0.000 0.266 311 Y C 0.912 176.553 175.900 -0.431 0.000 1.088 311 Y CA -0.530 57.303 58.100 -0.446 0.000 1.285 311 Y CB 0.263 38.197 38.460 -0.876 0.000 1.166 311 Y HN 0.227 nan 8.280 nan 0.000 0.525 312 H N 1.901 120.895 119.070 -0.127 0.000 3.070 312 H HA 0.012 4.576 4.556 0.014 0.000 0.313 312 H C -1.004 174.383 175.328 0.098 0.000 0.997 312 H CA 0.564 56.680 56.048 0.112 0.000 1.438 312 H CB 0.514 30.402 29.762 0.210 0.000 1.455 312 H HN 0.169 nan 8.280 nan 0.000 0.575 313 D N 6.945 127.254 120.400 -0.153 0.000 2.478 313 D HA 0.183 4.831 4.640 0.013 0.000 0.240 313 D C -2.214 173.976 176.300 -0.183 0.000 1.364 313 D CA -2.118 51.752 54.000 -0.217 0.000 0.987 313 D CB 1.836 42.617 40.800 -0.032 0.000 1.328 313 D HN 0.285 nan 8.370 nan 0.000 0.584 314 P HA 0.032 nan 4.420 nan 0.000 0.226 314 P C 0.335 177.643 177.300 0.013 0.000 1.153 314 P CA 0.624 63.690 63.100 -0.055 0.000 0.777 314 P CB 0.436 32.118 31.700 -0.029 0.000 0.794 315 D N -1.282 119.112 120.400 -0.009 0.000 2.339 315 D HA -0.011 4.637 4.640 0.013 0.000 0.217 315 D C 0.290 176.607 176.300 0.028 0.000 1.050 315 D CA 0.706 54.715 54.000 0.014 0.000 0.856 315 D CB 0.053 40.854 40.800 0.002 0.000 0.922 315 D HN 0.141 nan 8.370 nan 0.000 0.518 316 D N 0.532 120.958 120.400 0.043 0.000 2.895 316 D HA 0.083 4.730 4.640 0.013 0.000 0.350 316 D C -0.709 175.649 176.300 0.097 0.000 1.389 316 D CA -0.113 53.922 54.000 0.058 0.000 0.812 316 D CB 0.099 40.933 40.800 0.057 0.000 1.164 316 D HN -0.107 nan 8.370 nan 0.000 0.455 317 E N 1.464 121.730 120.200 0.110 0.000 3.386 317 E HA 0.229 4.587 4.350 0.013 0.000 0.236 317 E C -2.406 174.288 176.600 0.156 0.000 1.227 317 E CA -1.540 54.944 56.400 0.140 0.000 0.970 317 E CB 1.512 31.308 29.700 0.159 0.000 1.343 317 E HN 0.208 nan 8.360 nan 0.000 0.397 318 P HA 0.033 nan 4.420 nan 0.000 0.272 318 P C 0.037 177.516 177.300 0.299 0.000 1.230 318 P CA -0.309 62.919 63.100 0.214 0.000 0.788 318 P CB 0.973 32.792 31.700 0.198 0.000 0.949 319 V N -1.765 118.276 119.914 0.212 0.000 3.096 319 V HA 0.853 4.981 4.120 0.013 0.000 0.319 319 V C 0.106 176.226 176.094 0.044 0.000 1.082 319 V CA -1.281 61.084 62.300 0.108 0.000 1.022 319 V CB 0.776 32.623 31.823 0.040 0.000 1.103 319 V HN 0.721 nan 8.190 nan 0.000 0.455 320 A N 0.674 123.300 122.820 -0.324 0.000 2.279 320 A HA 0.569 4.897 4.320 0.013 0.000 0.303 320 A C -0.074 177.475 177.584 -0.058 0.000 1.108 320 A CA -0.535 51.244 52.037 -0.429 0.000 0.830 320 A CB 0.045 18.517 19.000 -0.881 0.000 1.106 320 A HN 0.950 nan 8.150 nan 0.000 0.493 321 D N 1.242 121.659 120.400 0.028 0.000 2.400 321 D HA 0.280 4.928 4.640 0.013 0.000 0.238 321 D C -2.242 174.219 176.300 0.268 0.000 1.157 321 D CA -0.457 53.620 54.000 0.128 0.000 0.889 321 D CB -0.051 40.813 40.800 0.107 0.000 1.199 321 D HN 0.205 nan 8.370 nan 0.000 0.436 322 P HA -0.025 nan 4.420 nan 0.000 0.265 322 P C -0.830 176.591 177.300 0.201 0.000 1.187 322 P CA 0.262 63.459 63.100 0.162 0.000 0.766 322 P CB 0.122 31.885 31.700 0.105 0.000 0.820 323 Y N 2.627 122.854 120.300 -0.121 0.000 2.345 323 Y HA 0.289 4.846 4.550 0.012 0.000 0.331 323 Y C -0.429 175.415 175.900 -0.093 0.000 0.959 323 Y CA -1.134 56.770 58.100 -0.327 0.000 1.204 323 Y CB 0.738 38.831 38.460 -0.612 0.000 1.135 323 Y HN 0.239 nan 8.280 nan 0.000 0.477 324 D N 5.560 125.720 120.400 -0.399 0.000 2.352 324 D HA 0.049 4.697 4.640 0.013 0.000 0.245 324 D C -0.004 176.035 176.300 -0.435 0.000 1.224 324 D CA 0.085 53.916 54.000 -0.282 0.000 0.879 324 D CB 0.844 41.592 40.800 -0.086 0.000 1.057 324 D HN 0.857 nan 8.370 nan 0.000 0.491 325 Q N 1.479 121.055 119.800 -0.372 0.000 2.186 325 Q HA 0.103 4.451 4.340 0.013 0.000 0.241 325 Q C 0.919 176.747 176.000 -0.287 0.000 0.849 325 Q CA -0.388 55.206 55.803 -0.348 0.000 1.053 325 Q CB 0.232 28.774 28.738 -0.327 0.000 1.146 325 Q HN 0.272 nan 8.270 nan 0.000 0.475 326 S N 0.736 116.389 115.700 -0.079 0.000 2.440 326 S HA -0.234 4.244 4.470 0.013 0.000 0.238 326 S C 1.621 176.240 174.600 0.032 0.000 1.010 326 S CA 0.978 59.162 58.200 -0.027 0.000 0.972 326 S CB -0.940 62.275 63.200 0.026 0.000 0.774 326 S HN 0.672 nan 8.310 nan 0.000 0.501 327 F N 2.195 122.223 119.950 0.129 0.000 2.250 327 F HA 0.090 4.624 4.527 0.012 0.000 0.301 327 F C 2.039 178.032 175.800 0.320 0.000 1.077 327 F CA 1.077 59.248 58.000 0.284 0.000 1.348 327 F CB -0.681 38.617 39.000 0.497 0.000 1.040 327 F HN 0.068 nan 8.300 nan 0.000 0.509 328 E N 1.021 120.843 120.200 -0.630 0.000 2.204 328 E HA -0.148 4.210 4.350 0.013 0.000 0.195 328 E C 2.116 178.664 176.600 -0.086 0.000 0.990 328 E CA 1.444 57.580 56.400 -0.441 0.000 0.821 328 E CB -0.417 28.975 29.700 -0.513 0.000 0.750 328 E HN 0.646 nan 8.360 nan 0.000 0.477 329 S N -0.180 115.499 115.700 -0.035 0.000 2.577 329 S HA 0.156 4.634 4.470 0.013 0.000 0.219 329 S C 0.810 175.456 174.600 0.076 0.000 0.962 329 S CA -0.424 57.785 58.200 0.015 0.000 0.921 329 S CB 0.357 63.548 63.200 -0.016 0.000 0.789 329 S HN -0.020 nan 8.310 nan 0.000 0.497 330 R N 1.618 122.216 120.500 0.164 0.000 2.368 330 R HA 0.299 4.647 4.340 0.013 0.000 0.302 330 R C -1.414 175.025 176.300 0.231 0.000 1.002 330 R CA -0.398 55.799 56.100 0.161 0.000 0.929 330 R CB 0.499 30.895 30.300 0.160 0.000 1.073 330 R HN 0.196 nan 8.270 nan 0.000 0.464 331 D N 5.704 126.166 120.400 0.103 0.000 2.329 331 D HA 0.296 4.944 4.640 0.013 0.000 0.232 331 D C -0.374 175.905 176.300 -0.036 0.000 1.088 331 D CA -0.116 53.953 54.000 0.115 0.000 0.835 331 D CB 1.455 42.299 40.800 0.073 0.000 1.078 331 D HN 0.338 nan 8.370 nan 0.000 0.495 332 L N 1.374 122.550 121.223 -0.079 0.000 2.327 332 L HA 0.496 4.844 4.340 0.013 0.000 0.258 332 L C 0.082 176.857 176.870 -0.159 0.000 1.024 332 L CA -1.038 53.564 54.840 -0.396 0.000 0.825 332 L CB 1.922 43.257 42.059 -1.207 0.000 1.386 332 L HN 0.060 nan 8.230 nan 0.000 0.417 333 L N 0.940 122.061 121.223 -0.170 0.000 2.456 333 L HA 0.287 4.635 4.340 0.013 0.000 0.257 333 L C 1.324 178.226 176.870 0.053 0.000 1.162 333 L CA -0.343 54.483 54.840 -0.023 0.000 0.808 333 L CB 0.751 42.781 42.059 -0.047 0.000 1.136 333 L HN 0.581 nan 8.230 nan 0.000 0.466 334 I N 0.337 120.986 120.570 0.131 0.000 2.118 334 I HA -0.311 3.867 4.170 0.013 0.000 0.241 334 I C 1.735 177.909 176.117 0.095 0.000 1.070 334 I CA 1.482 62.894 61.300 0.187 0.000 1.327 334 I CB -0.222 37.852 38.000 0.122 0.000 1.034 334 I HN 0.735 nan 8.210 nan 0.000 0.405 335 D N 0.481 120.878 120.400 -0.005 0.000 2.218 335 D HA -0.155 4.493 4.640 0.013 0.000 0.204 335 D C 2.127 178.375 176.300 -0.088 0.000 0.976 335 D CA 1.032 54.990 54.000 -0.069 0.000 0.853 335 D CB -0.134 40.622 40.800 -0.074 0.000 0.939 335 D HN 0.453 nan 8.370 nan 0.000 0.481 336 E N -0.572 119.555 120.200 -0.122 0.000 2.046 336 E HA -0.135 4.223 4.350 0.013 0.000 0.190 336 E C 2.111 178.572 176.600 -0.232 0.000 0.982 336 E CA 0.628 56.893 56.400 -0.225 0.000 0.800 336 E CB -0.180 29.312 29.700 -0.347 0.000 0.756 336 E HN 0.416 nan 8.360 nan 0.000 0.449 337 W N 1.650 122.893 121.300 -0.095 0.000 2.363 337 W HA -0.141 4.526 4.660 0.012 0.000 0.296 337 W C 2.470 178.964 176.519 -0.043 0.000 1.212 337 W CA 0.608 57.889 57.345 -0.107 0.000 1.260 337 W CB 0.038 29.507 29.460 0.014 0.000 1.131 337 W HN 0.008 nan 8.180 nan 0.000 0.530 338 K N 0.146 120.611 120.400 0.109 0.000 2.057 338 K HA -0.204 4.124 4.320 0.013 0.000 0.207 338 K C 2.349 178.964 176.600 0.026 0.000 1.049 338 K CA 1.658 57.819 56.287 -0.210 0.000 0.931 338 K CB -0.480 31.692 32.500 -0.548 0.000 0.714 338 K HN -0.015 nan 8.250 nan 0.000 0.440 339 S N 0.685 116.385 115.700 0.001 0.000 2.368 339 S HA -0.076 4.402 4.470 0.013 0.000 0.225 339 S C 1.949 176.604 174.600 0.090 0.000 1.030 339 S CA 0.909 59.135 58.200 0.042 0.000 0.999 339 S CB -0.208 62.976 63.200 -0.026 0.000 0.844 339 S HN 0.313 nan 8.310 nan 0.000 0.459 340 L N 0.717 121.953 121.223 0.022 0.000 2.042 340 L HA -0.120 4.228 4.340 0.013 0.000 0.210 340 L C 2.778 179.807 176.870 0.264 0.000 1.076 340 L CA 1.708 56.557 54.840 0.015 0.000 0.749 340 L CB -1.129 40.709 42.059 -0.368 0.000 0.893 340 L HN 0.351 nan 8.230 nan 0.000 0.432 341 T N -1.381 113.407 114.554 0.391 0.000 2.708 341 T HA -0.264 4.094 4.350 0.013 0.000 0.266 341 T C 1.692 176.586 174.700 0.324 0.000 1.037 341 T CA 1.494 63.914 62.100 0.533 0.000 1.146 341 T CB -0.420 68.889 68.868 0.734 0.000 0.865 341 T HN 0.274 nan 8.240 nan 0.000 0.435 342 Y N 2.487 122.815 120.300 0.047 0.000 2.128 342 Y HA -0.210 4.348 4.550 0.014 0.000 0.284 342 Y C 2.091 177.890 175.900 -0.168 0.000 1.154 342 Y CA 1.501 59.372 58.100 -0.382 0.000 1.149 342 Y CB -0.570 37.588 38.460 -0.504 0.000 0.976 342 Y HN 0.167 nan 8.280 nan 0.000 0.505 343 D N -0.035 120.332 120.400 -0.055 0.000 2.149 343 D HA -0.176 4.472 4.640 0.013 0.000 0.198 343 D C 2.017 178.284 176.300 -0.054 0.000 0.990 343 D CA 1.544 55.495 54.000 -0.081 0.000 0.839 343 D CB -0.182 40.636 40.800 0.031 0.000 0.948 343 D HN 0.475 nan 8.370 nan 0.000 0.460 344 E N 0.357 120.584 120.200 0.045 0.000 2.106 344 E HA -0.074 4.284 4.350 0.013 0.000 0.192 344 E C 2.455 179.085 176.600 0.050 0.000 0.984 344 E CA 0.214 56.662 56.400 0.081 0.000 0.806 344 E CB -0.127 29.649 29.700 0.127 0.000 0.750 344 E HN 0.179 nan 8.360 nan 0.000 0.458 345 V N 1.908 121.803 119.914 -0.031 0.000 2.261 345 V HA -0.233 3.895 4.120 0.013 0.000 0.246 345 V C 2.373 178.432 176.094 -0.058 0.000 1.047 345 V CA 1.235 63.505 62.300 -0.049 0.000 1.015 345 V CB -0.385 31.372 31.823 -0.110 0.000 0.642 345 V HN 0.202 nan 8.190 nan 0.000 0.446 346 I N 1.376 121.798 120.570 -0.247 0.000 2.286 346 I HA -0.151 4.027 4.170 0.013 0.000 0.248 346 I C 2.483 178.573 176.117 -0.046 0.000 1.115 346 I CA 2.168 63.341 61.300 -0.212 0.000 1.392 346 I CB -1.409 36.344 38.000 -0.410 0.000 1.065 346 I HN 0.547 nan 8.210 nan 0.000 0.418 347 S N -0.005 115.689 115.700 -0.010 0.000 2.603 347 S HA -0.022 4.456 4.470 0.013 0.000 0.220 347 S C 0.748 175.396 174.600 0.080 0.000 0.967 347 S CA -0.449 57.768 58.200 0.029 0.000 0.920 347 S CB -0.919 62.297 63.200 0.027 0.000 0.773 347 S HN 0.228 nan 8.310 nan 0.000 0.529 348 F N 3.078 123.026 119.950 -0.003 0.000 2.578 348 F HA 0.381 4.917 4.527 0.015 0.000 0.376 348 F C -0.357 175.460 175.800 0.028 0.000 1.085 348 F CA -0.394 57.620 58.000 0.024 0.000 1.260 348 F CB 0.585 39.610 39.000 0.041 0.000 1.095 348 F HN -0.070 nan 8.300 nan 0.000 0.573 349 V N 8.485 127.867 119.914 -0.886 0.000 2.409 349 V HA 0.334 4.462 4.120 0.013 0.000 0.291 349 V C -1.942 173.469 176.094 -1.139 0.000 1.020 349 V CA -1.756 60.110 62.300 -0.723 0.000 0.848 349 V CB 1.266 32.886 31.823 -0.338 0.000 0.990 349 V HN 0.684 nan 8.190 nan 0.000 0.430 350 P HA 0.227 nan 4.420 nan 0.000 0.269 350 P C -2.537 174.655 177.300 -0.180 0.000 1.209 350 P CA -0.934 61.977 63.100 -0.315 0.000 0.776 350 P CB -0.094 31.605 31.700 -0.003 0.000 0.876 351 P HA 0.299 nan 4.420 nan 0.000 0.274 351 P C -2.313 174.984 177.300 -0.004 0.000 1.231 351 P CA -1.249 61.845 63.100 -0.011 0.000 0.790 351 P CB -0.917 30.816 31.700 0.055 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 352 P CB 0.000 31.696 31.700 -0.007 0.000 0.726