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 3fmj_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGXXR 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 0.000 176.637 176.600 0.062 0.000 1.382 4 E CA 0.000 56.425 56.400 0.041 0.000 0.976 4 E CB 0.000 29.723 29.700 0.038 0.000 0.812 5 R N 1.650 122.201 120.500 0.085 0.000 2.347 5 R HA 0.333 4.682 4.340 0.015 0.000 0.304 5 R C -1.741 174.640 176.300 0.135 0.000 1.072 5 R CA -0.976 55.209 56.100 0.143 0.000 0.980 5 R CB 0.116 30.510 30.300 0.156 0.000 0.986 5 R HN 0.298 nan 8.270 nan 0.000 0.448 6 P HA 0.071 nan 4.420 nan 0.000 0.273 6 P C -0.821 176.549 177.300 0.116 0.000 1.250 6 P CA -0.284 62.822 63.100 0.009 0.000 0.793 6 P CB 0.520 32.094 31.700 -0.210 0.000 1.011 7 T N 1.288 115.863 114.554 0.035 0.000 2.780 7 T HA 0.361 4.720 4.350 0.015 0.000 0.294 7 T C -0.120 174.635 174.700 0.093 0.000 0.949 7 T CA 0.212 62.390 62.100 0.131 0.000 1.074 7 T CB -0.363 68.550 68.868 0.075 0.000 0.910 7 T HN 0.095 nan 8.240 nan 0.000 0.501 8 F N 3.064 123.033 119.950 0.033 0.000 2.397 8 F HA 0.535 5.070 4.527 0.015 0.000 0.331 8 F C 0.148 176.020 175.800 0.120 0.000 1.090 8 F CA -1.315 56.698 58.000 0.022 0.000 1.065 8 F CB 0.902 39.885 39.000 -0.028 0.000 1.184 8 F HN 0.570 nan 8.300 nan 0.000 0.499 9 Y N -0.283 120.102 120.300 0.141 0.000 2.524 9 Y HA 0.815 5.374 4.550 0.015 0.000 0.344 9 Y C -0.758 175.228 175.900 0.143 0.000 1.012 9 Y CA -1.613 56.556 58.100 0.114 0.000 1.068 9 Y CB 1.195 39.690 38.460 0.059 0.000 1.249 9 Y HN 0.500 nan 8.280 nan 0.000 0.468 10 R N 2.142 122.753 120.500 0.186 0.000 2.540 10 R HA 0.488 4.837 4.340 0.015 0.000 0.287 10 R C -1.273 175.123 176.300 0.160 0.000 0.980 10 R CA -0.880 55.293 56.100 0.122 0.000 0.966 10 R CB 1.617 31.997 30.300 0.133 0.000 1.106 10 R HN 0.883 nan 8.270 nan 0.000 0.480 11 Q N 1.370 121.254 119.800 0.140 0.000 2.378 11 Q HA 0.085 4.434 4.340 0.015 0.000 0.262 11 Q C -1.788 174.313 176.000 0.168 0.000 0.978 11 Q CA -0.465 55.428 55.803 0.149 0.000 0.918 11 Q CB 2.001 30.819 28.738 0.134 0.000 1.415 11 Q HN 0.616 nan 8.270 nan 0.000 0.409 12 E N 4.451 124.730 120.200 0.131 0.000 2.130 12 E HA 0.354 4.713 4.350 0.015 0.000 0.284 12 E C -1.294 175.352 176.600 0.077 0.000 1.018 12 E CA -0.308 56.173 56.400 0.136 0.000 0.817 12 E CB 0.681 30.442 29.700 0.102 0.000 1.078 12 E HN 0.512 nan 8.360 nan 0.000 0.396 13 L N 5.763 127.029 121.223 0.071 0.000 2.298 13 L HA 0.348 4.697 4.340 0.015 0.000 0.284 13 L C 0.532 177.411 176.870 0.015 0.000 1.013 13 L CA -0.192 54.604 54.840 -0.073 0.000 0.824 13 L CB 0.924 42.728 42.059 -0.424 0.000 1.221 13 L HN 0.880 nan 8.230 nan 0.000 0.418 14 N N 1.864 120.567 118.700 0.005 0.000 2.453 14 N HA -0.272 4.477 4.740 0.015 0.000 0.177 14 N C -0.014 175.526 175.510 0.051 0.000 0.529 14 N CA 1.701 54.769 53.050 0.029 0.000 1.553 14 N CB -0.456 38.052 38.487 0.035 0.000 1.408 14 N HN 0.483 nan 8.380 nan 0.000 0.400 15 K N 1.074 121.516 120.400 0.071 0.000 2.972 15 K HA 0.332 4.661 4.320 0.015 0.000 0.209 15 K C -1.239 175.412 176.600 0.086 0.000 1.128 15 K CA 0.258 56.584 56.287 0.065 0.000 1.024 15 K CB 1.415 33.939 32.500 0.039 0.000 0.754 15 K HN 0.370 nan 8.250 nan 0.000 0.454 16 T N 0.823 115.471 114.554 0.156 0.000 2.886 16 T HA 0.510 4.869 4.350 0.015 0.000 0.292 16 T C 0.244 175.120 174.700 0.292 0.000 1.012 16 T CA -0.530 61.682 62.100 0.186 0.000 0.982 16 T CB 1.911 70.927 68.868 0.245 0.000 1.018 16 T HN 0.031 nan 8.240 nan 0.000 0.451 17 I N 2.678 123.353 120.570 0.176 0.000 2.379 17 I HA 0.240 4.419 4.170 0.015 0.000 0.290 17 I C -0.719 175.546 176.117 0.247 0.000 1.063 17 I CA -0.249 61.176 61.300 0.208 0.000 1.351 17 I CB 0.429 38.497 38.000 0.114 0.000 1.410 17 I HN 0.514 nan 8.210 nan 0.000 0.505 18 W N 5.717 127.076 121.300 0.097 0.000 2.429 18 W HA 0.435 5.103 4.660 0.015 0.000 0.314 18 W C 0.169 176.719 176.519 0.051 0.000 1.062 18 W CA -0.579 56.863 57.345 0.162 0.000 1.211 18 W CB 0.933 30.468 29.460 0.125 0.000 1.305 18 W HN 0.375 nan 8.180 nan 0.000 0.476 19 E N 3.294 123.630 120.200 0.226 0.000 2.186 19 E HA 0.492 4.850 4.350 0.015 0.000 0.255 19 E C -1.187 175.423 176.600 0.017 0.000 0.881 19 E CA -0.534 55.923 56.400 0.094 0.000 0.752 19 E CB 1.032 30.822 29.700 0.150 0.000 1.176 19 E HN 0.354 nan 8.360 nan 0.000 0.421 20 V N 1.440 121.256 119.914 -0.163 0.000 2.962 20 V HA 0.711 4.840 4.120 0.015 0.000 0.313 20 V C -2.807 172.893 176.094 -0.658 0.000 1.099 20 V CA -2.850 59.210 62.300 -0.400 0.000 0.971 20 V CB 1.608 33.301 31.823 -0.217 0.000 1.028 20 V HN 0.494 nan 8.190 nan 0.000 0.430 21 P HA 0.196 nan 4.420 nan 0.000 0.268 21 P C 0.588 177.739 177.300 -0.249 0.000 1.208 21 P CA 0.190 62.751 63.100 -0.897 0.000 0.777 21 P CB 0.467 31.595 31.700 -0.952 0.000 0.875 22 E N 2.096 122.229 120.200 -0.112 0.000 2.160 22 E HA -0.265 4.094 4.350 0.015 0.000 0.195 22 E C 1.901 178.456 176.600 -0.074 0.000 0.991 22 E CA 0.943 57.360 56.400 0.028 0.000 0.810 22 E CB -0.205 29.457 29.700 -0.062 0.000 0.742 22 E HN 0.496 nan 8.360 nan 0.000 0.466 23 R N 0.649 120.991 120.500 -0.264 0.000 2.139 23 R HA -0.168 4.181 4.340 0.015 0.000 0.243 23 R C 0.238 176.300 176.300 -0.396 0.000 1.145 23 R CA 1.102 56.960 56.100 -0.402 0.000 0.976 23 R CB -0.709 29.212 30.300 -0.632 0.000 0.866 23 R HN 0.157 nan 8.270 nan 0.000 0.449 24 Y N 2.007 122.285 120.300 -0.037 0.000 2.383 24 Y HA 0.269 4.827 4.550 0.014 0.000 0.344 24 Y C 0.430 176.421 175.900 0.151 0.000 0.986 24 Y CA -0.793 57.322 58.100 0.024 0.000 1.175 24 Y CB 0.985 39.447 38.460 0.003 0.000 1.152 24 Y HN 0.016 nan 8.280 nan 0.000 0.511 25 Q N 1.899 121.868 119.800 0.282 0.000 2.416 25 Q HA 0.322 4.671 4.340 0.015 0.000 0.279 25 Q C -0.252 175.883 176.000 0.225 0.000 1.101 25 Q CA -0.952 54.998 55.803 0.244 0.000 0.830 25 Q CB 1.798 30.643 28.738 0.177 0.000 1.402 25 Q HN 0.763 nan 8.270 nan 0.000 0.445 26 N N 0.027 118.821 118.700 0.157 0.000 2.758 26 N HA -0.193 4.556 4.740 0.015 0.000 0.248 26 N C -0.814 174.740 175.510 0.074 0.000 1.076 26 N CA 0.304 53.414 53.050 0.100 0.000 0.696 26 N CB -1.614 36.924 38.487 0.086 0.000 0.979 26 N HN 0.380 nan 8.380 nan 0.000 0.550 27 L N 0.582 121.842 121.223 0.061 0.000 2.534 27 L HA 0.121 4.470 4.340 0.015 0.000 0.271 27 L C 0.877 177.684 176.870 -0.105 0.000 1.178 27 L CA 0.967 55.779 54.840 -0.047 0.000 0.907 27 L CB 0.736 42.722 42.059 -0.123 0.000 1.164 27 L HN 0.264 nan 8.230 nan 0.000 0.482 28 S N 5.329 120.960 115.700 -0.115 0.000 2.733 28 S HA 0.605 5.084 4.470 0.015 0.000 0.294 28 S C -2.644 171.880 174.600 -0.128 0.000 1.149 28 S CA -1.489 56.650 58.200 -0.102 0.000 1.034 28 S CB 1.275 64.451 63.200 -0.041 0.000 1.015 28 S HN 0.235 nan 8.310 nan 0.000 0.486 29 P HA 0.049 nan 4.420 nan 0.000 0.262 29 P C 0.590 177.862 177.300 -0.047 0.000 1.182 29 P CA -0.082 62.944 63.100 -0.122 0.000 0.761 29 P CB 0.635 32.278 31.700 -0.096 0.000 0.795 30 V N 0.797 120.702 119.914 -0.016 0.000 3.485 30 V HA 0.644 4.773 4.120 0.015 0.000 0.280 30 V C 0.543 176.664 176.094 0.044 0.000 1.495 30 V CA 0.656 62.966 62.300 0.017 0.000 1.018 30 V CB 0.149 31.988 31.823 0.027 0.000 0.818 30 V HN 0.650 nan 8.190 nan 0.000 0.436 36 G N 0.912 109.130 108.800 -0.970 0.000 2.341 36 G HA2 0.484 4.453 3.960 0.015 0.000 0.293 36 G HA3 0.484 4.453 3.960 0.015 0.000 0.293 36 G C -1.555 172.816 174.900 -0.882 0.000 1.298 36 G CA -0.374 44.262 45.100 -0.774 0.000 0.868 36 G HN 0.944 nan 8.290 nan 0.000 0.540 37 S N -1.489 113.968 115.700 -0.405 0.000 2.536 37 S HA 0.839 5.318 4.470 0.015 0.000 0.298 37 S C -0.742 173.955 174.600 0.162 0.000 1.083 37 S CA -0.815 57.327 58.200 -0.097 0.000 0.995 37 S CB 2.126 65.395 63.200 0.114 0.000 1.058 37 S HN 1.346 nan 8.310 nan 0.000 0.488 38 V N 1.086 121.111 119.914 0.185 0.000 2.555 38 V HA 0.523 4.652 4.120 0.015 0.000 0.302 38 V C -0.372 175.781 176.094 0.100 0.000 1.038 38 V CA -0.634 61.795 62.300 0.214 0.000 0.887 38 V CB 1.218 33.135 31.823 0.157 0.000 0.991 38 V HN 1.158 nan 8.190 nan 0.000 0.434 39 C N 3.386 122.699 119.300 0.021 0.000 2.456 39 C HA 0.853 5.322 4.460 0.015 0.000 0.325 39 C C 0.776 175.741 174.990 -0.041 0.000 1.217 39 C CA -0.787 58.134 59.018 -0.161 0.000 1.687 39 C CB 1.234 28.664 27.740 -0.518 0.000 2.270 39 C HN 1.019 nan 8.230 nan 0.000 0.499 40 A N 2.033 124.837 122.820 -0.028 0.000 2.340 40 A HA 0.838 5.167 4.320 0.015 0.000 0.268 40 A C 0.019 177.624 177.584 0.034 0.000 1.100 40 A CA 0.157 52.209 52.037 0.024 0.000 0.803 40 A CB 0.370 19.392 19.000 0.036 0.000 1.043 40 A HN 1.553 nan 8.150 nan 0.000 0.488 41 A N 0.662 123.538 122.820 0.092 0.000 2.602 41 A HA 0.684 5.013 4.320 0.015 0.000 0.290 41 A C -1.431 176.302 177.584 0.248 0.000 1.114 41 A CA -0.466 51.664 52.037 0.155 0.000 0.683 41 A CB 0.776 19.867 19.000 0.153 0.000 1.281 41 A HN 1.460 nan 8.150 nan 0.000 0.416 42 F N 1.399 121.421 119.950 0.120 0.000 2.411 42 F HA 0.530 5.067 4.527 0.015 0.000 0.352 42 F C -0.318 175.562 175.800 0.134 0.000 1.123 42 F CA -0.746 57.318 58.000 0.106 0.000 1.044 42 F CB 1.263 40.298 39.000 0.059 0.000 1.135 42 F HN 0.533 nan 8.300 nan 0.000 0.461 43 D N 4.096 124.204 120.400 -0.487 0.000 2.393 43 D HA 0.092 4.741 4.640 0.015 0.000 0.232 43 D C 1.215 177.020 176.300 -0.825 0.000 1.192 43 D CA 0.069 53.795 54.000 -0.457 0.000 0.882 43 D CB 1.144 41.839 40.800 -0.176 0.000 1.038 43 D HN 0.677 nan 8.370 nan 0.000 0.499 44 T N 1.278 115.497 114.554 -0.557 0.000 2.962 44 T HA -0.094 4.265 4.350 0.015 0.000 0.270 44 T C 1.554 176.104 174.700 -0.250 0.000 1.088 44 T CA 0.544 62.448 62.100 -0.327 0.000 1.127 44 T CB 0.094 68.930 68.868 -0.054 0.000 0.883 44 T HN 0.156 nan 8.240 nan 0.000 0.493 45 K N 1.472 121.695 120.400 -0.296 0.000 2.103 45 K HA -0.000 4.329 4.320 0.015 0.000 0.204 45 K C 2.545 179.048 176.600 -0.161 0.000 1.052 45 K CA 1.807 57.969 56.287 -0.208 0.000 0.945 45 K CB -0.507 31.855 32.500 -0.228 0.000 0.722 45 K HN 0.730 nan 8.250 nan 0.000 0.443 46 T N -4.361 110.073 114.554 -0.200 0.000 2.971 46 T HA 0.225 4.584 4.350 0.015 0.000 0.252 46 T C 1.277 175.906 174.700 -0.119 0.000 1.022 46 T CA 0.636 62.661 62.100 -0.125 0.000 0.980 46 T CB 0.604 69.417 68.868 -0.091 0.000 1.044 46 T HN 0.246 nan 8.240 nan 0.000 0.501 47 G N 1.613 110.262 108.800 -0.253 0.000 2.143 47 G HA2 -0.204 3.765 3.960 0.015 0.000 0.248 47 G HA3 -0.204 3.765 3.960 0.015 0.000 0.248 47 G C -0.122 174.733 174.900 -0.074 0.000 0.991 47 G CA 0.299 45.309 45.100 -0.151 0.000 0.689 47 G HN 0.640 nan 8.290 nan 0.000 0.522 48 L N 0.055 121.162 121.223 -0.194 0.000 2.325 48 L HA 0.530 4.879 4.340 0.015 0.000 0.279 48 L C 1.112 177.989 176.870 0.012 0.000 1.054 48 L CA -1.037 53.796 54.840 -0.012 0.000 0.804 48 L CB 1.076 43.137 42.059 0.003 0.000 1.200 48 L HN 0.083 nan 8.230 nan 0.000 0.436 49 R N 2.252 122.855 120.500 0.172 0.000 2.316 49 R HA 0.347 4.696 4.340 0.015 0.000 0.314 49 R C -0.614 175.765 176.300 0.132 0.000 1.069 49 R CA -0.328 55.893 56.100 0.202 0.000 0.959 49 R CB 0.728 31.151 30.300 0.205 0.000 0.987 49 R HN 0.470 nan 8.270 nan 0.000 0.446 50 V N -0.489 119.492 119.914 0.113 0.000 2.815 50 V HA 0.858 4.987 4.120 0.015 0.000 0.314 50 V C -0.141 175.993 176.094 0.066 0.000 1.064 50 V CA -1.283 61.059 62.300 0.071 0.000 0.952 50 V CB 1.943 33.800 31.823 0.058 0.000 1.020 50 V HN 0.762 nan 8.190 nan 0.000 0.439 51 A N 2.790 125.641 122.820 0.051 0.000 2.274 51 A HA 0.801 5.130 4.320 0.015 0.000 0.309 51 A C -0.469 177.135 177.584 0.035 0.000 1.226 51 A CA -0.582 51.487 52.037 0.054 0.000 0.853 51 A CB 1.051 20.094 19.000 0.071 0.000 1.146 51 A HN 1.256 nan 8.150 nan 0.000 0.518 52 V N 3.294 123.249 119.914 0.068 0.000 2.409 52 V HA 0.390 4.519 4.120 0.015 0.000 0.291 52 V C 0.108 176.367 176.094 0.274 0.000 1.020 52 V CA -0.572 61.802 62.300 0.123 0.000 0.848 52 V CB 1.405 33.325 31.823 0.162 0.000 0.990 52 V HN 0.900 nan 8.190 nan 0.000 0.430 53 K N 4.637 125.118 120.400 0.135 0.000 2.307 53 K HA 0.455 4.784 4.320 0.015 0.000 0.263 53 K C -0.436 176.037 176.600 -0.212 0.000 0.973 53 K CA -0.677 55.645 56.287 0.059 0.000 0.846 53 K CB 1.101 33.610 32.500 0.014 0.000 1.100 53 K HN 0.628 nan 8.250 nan 0.000 0.438 54 K N 6.545 126.652 120.400 -0.488 0.000 2.253 54 K HA 0.224 4.553 4.320 0.015 0.000 0.277 54 K C -0.542 175.625 176.600 -0.721 0.000 1.053 54 K CA -0.542 55.114 56.287 -1.051 0.000 0.892 54 K CB 0.569 31.970 32.500 -1.832 0.000 1.102 54 K HN 0.618 nan 8.250 nan 0.000 0.469 55 L N 3.640 124.480 121.223 -0.638 0.000 2.453 55 L HA 0.054 4.403 4.340 0.015 0.000 0.272 55 L C 0.508 177.090 176.870 -0.479 0.000 1.182 55 L CA -0.186 54.371 54.840 -0.471 0.000 0.858 55 L CB 0.920 42.735 42.059 -0.407 0.000 1.120 55 L HN 0.710 nan 8.230 nan 0.000 0.474 56 S N 2.844 118.316 115.700 -0.379 0.000 2.475 56 S HA 0.405 4.884 4.470 0.015 0.000 0.281 56 S C 0.198 174.623 174.600 -0.291 0.000 1.198 56 S CA -0.925 57.080 58.200 -0.326 0.000 1.063 56 S CB 1.193 64.233 63.200 -0.267 0.000 0.972 56 S HN 0.602 nan 8.310 nan 0.000 0.486 57 R N 2.070 122.392 120.500 -0.297 0.000 2.965 57 R HA -0.108 4.241 4.340 0.015 0.000 0.245 57 R C -1.780 174.313 176.300 -0.346 0.000 0.861 57 R CA 0.662 56.589 56.100 -0.288 0.000 0.614 57 R CB -1.490 28.654 30.300 -0.261 0.000 1.229 57 R HN 0.658 nan 8.270 nan 0.000 0.503 58 P HA -0.168 nan 4.420 nan 0.000 0.222 58 P C 0.172 176.996 177.300 -0.793 0.000 1.147 58 P CA 1.407 64.055 63.100 -0.754 0.000 0.790 58 P CB 0.141 31.115 31.700 -1.210 0.000 0.780 59 F N -0.157 119.732 119.950 -0.103 0.000 2.881 59 F HA 0.276 4.812 4.527 0.014 0.000 0.343 59 F C 2.030 177.791 175.800 -0.065 0.000 1.233 59 F CA -0.634 57.334 58.000 -0.054 0.000 1.262 59 F CB -0.154 38.802 39.000 -0.074 0.000 0.980 59 F HN -0.128 nan 8.300 nan 0.000 0.506 60 Q N 0.373 120.154 119.800 -0.032 0.000 2.311 60 Q HA 0.060 4.409 4.340 0.015 0.000 0.203 60 Q C 0.532 176.513 176.000 -0.031 0.000 0.954 60 Q CA 0.930 56.675 55.803 -0.096 0.000 0.885 60 Q CB 0.206 28.777 28.738 -0.277 0.000 0.963 60 Q HN 0.360 nan 8.270 nan 0.000 0.471 61 S N -1.708 114.024 115.700 0.053 0.000 2.625 61 S HA 0.393 4.872 4.470 0.015 0.000 0.271 61 S C 0.521 175.217 174.600 0.160 0.000 1.161 61 S CA -0.894 57.374 58.200 0.114 0.000 0.820 61 S CB 0.386 63.675 63.200 0.148 0.000 1.137 61 S HN 0.136 nan 8.310 nan 0.000 0.470 62 I N 0.976 121.635 120.570 0.148 0.000 2.208 62 I HA -0.170 4.009 4.170 0.015 0.000 0.245 62 I C 1.865 178.003 176.117 0.034 0.000 1.097 62 I CA 1.205 62.603 61.300 0.165 0.000 1.363 62 I CB -0.354 37.761 38.000 0.192 0.000 1.051 62 I HN 0.604 nan 8.210 nan 0.000 0.413 63 I N 0.301 120.891 120.570 0.033 0.000 2.163 63 I HA -0.307 3.872 4.170 0.015 0.000 0.243 63 I C 2.516 178.552 176.117 -0.134 0.000 1.085 63 I CA 2.056 63.317 61.300 -0.065 0.000 1.347 63 I CB -1.791 36.176 38.000 -0.055 0.000 1.044 63 I HN 0.303 nan 8.210 nan 0.000 0.408 64 H N 0.746 119.773 119.070 -0.071 0.000 2.363 64 H HA 0.054 4.619 4.556 0.015 0.000 0.301 64 H C 2.303 177.566 175.328 -0.108 0.000 1.074 64 H CA 1.589 57.580 56.048 -0.095 0.000 1.354 64 H CB -0.124 29.582 29.762 -0.093 0.000 1.397 64 H HN 0.328 nan 8.280 nan 0.000 0.516 65 A N 0.875 123.751 122.820 0.094 0.000 1.902 65 A HA -0.209 4.120 4.320 0.015 0.000 0.217 65 A C 2.153 179.707 177.584 -0.049 0.000 1.181 65 A CA 1.789 53.938 52.037 0.187 0.000 0.623 65 A CB -0.418 18.822 19.000 0.400 0.000 0.818 65 A HN 0.364 nan 8.150 nan 0.000 0.443 66 K N -0.569 119.551 120.400 -0.466 0.000 2.097 66 K HA -0.135 4.194 4.320 0.015 0.000 0.205 66 K C 2.349 178.762 176.600 -0.311 0.000 1.050 66 K CA 1.229 56.999 56.287 -0.861 0.000 0.938 66 K CB -0.186 31.653 32.500 -1.101 0.000 0.718 66 K HN 0.416 nan 8.250 nan 0.000 0.442 67 R N 0.123 120.500 120.500 -0.206 0.000 2.081 67 R HA -0.105 4.244 4.340 0.015 0.000 0.235 67 R C 1.742 177.995 176.300 -0.079 0.000 1.131 67 R CA 1.927 57.951 56.100 -0.126 0.000 0.960 67 R CB -0.325 29.873 30.300 -0.170 0.000 0.856 67 R HN 0.210 nan 8.270 nan 0.000 0.436 68 T N 0.188 114.700 114.554 -0.070 0.000 2.708 68 T HA -0.195 4.164 4.350 0.015 0.000 0.266 68 T C 1.403 176.128 174.700 0.043 0.000 1.037 68 T CA 1.570 63.638 62.100 -0.053 0.000 1.146 68 T CB -0.506 68.275 68.868 -0.145 0.000 0.865 68 T HN 0.365 nan 8.240 nan 0.000 0.435 69 Y N 2.227 122.513 120.300 -0.023 0.000 2.181 69 Y HA -0.122 4.437 4.550 0.015 0.000 0.288 69 Y C 2.679 178.486 175.900 -0.155 0.000 1.146 69 Y CA 1.482 59.557 58.100 -0.042 0.000 1.164 69 Y CB -0.296 38.164 38.460 0.001 0.000 0.982 69 Y HN -0.015 nan 8.280 nan 0.000 0.515 70 R N 0.474 120.905 120.500 -0.116 0.000 2.080 70 R HA -0.260 4.089 4.340 0.015 0.000 0.236 70 R C 2.387 178.640 176.300 -0.079 0.000 1.137 70 R CA 2.184 58.263 56.100 -0.036 0.000 0.943 70 R CB -0.538 29.857 30.300 0.159 0.000 0.846 70 R HN 0.578 nan 8.270 nan 0.000 0.431 71 E N 0.029 120.183 120.200 -0.077 0.000 2.077 71 E HA -0.222 4.137 4.350 0.015 0.000 0.193 71 E C 2.033 178.565 176.600 -0.114 0.000 0.989 71 E CA 1.262 57.609 56.400 -0.087 0.000 0.800 71 E CB -0.107 29.551 29.700 -0.070 0.000 0.746 71 E HN 0.292 nan 8.360 nan 0.000 0.452 72 L N 1.291 122.439 121.223 -0.125 0.000 2.017 72 L HA -0.141 4.208 4.340 0.015 0.000 0.208 72 L C 2.304 179.092 176.870 -0.135 0.000 1.073 72 L CA 1.633 56.404 54.840 -0.114 0.000 0.745 72 L CB -0.458 41.561 42.059 -0.068 0.000 0.894 72 L HN 0.037 nan 8.230 nan 0.000 0.432 73 R N -0.387 119.950 120.500 -0.271 0.000 2.083 73 R HA -0.140 4.209 4.340 0.015 0.000 0.237 73 R C 2.318 178.641 176.300 0.038 0.000 1.137 73 R CA 1.761 57.746 56.100 -0.191 0.000 0.951 73 R CB -1.098 28.912 30.300 -0.482 0.000 0.851 73 R HN 0.416 nan 8.270 nan 0.000 0.434 74 L N 0.533 121.734 121.223 -0.038 0.000 1.989 74 L HA -0.195 4.154 4.340 0.015 0.000 0.211 74 L C 2.533 179.279 176.870 -0.207 0.000 1.071 74 L CA 1.326 56.044 54.840 -0.203 0.000 0.749 74 L CB -0.474 41.413 42.059 -0.288 0.000 0.890 74 L HN 0.139 nan 8.230 nan 0.000 0.431 75 L N -0.698 120.438 121.223 -0.146 0.000 2.093 75 L HA -0.209 4.140 4.340 0.015 0.000 0.208 75 L C 2.562 179.445 176.870 0.023 0.000 1.085 75 L CA 1.223 56.013 54.840 -0.084 0.000 0.755 75 L CB -0.500 41.519 42.059 -0.068 0.000 0.904 75 L HN 0.238 nan 8.230 nan 0.000 0.435 76 K N -1.157 119.283 120.400 0.067 0.000 2.147 76 K HA -0.190 4.139 4.320 0.015 0.000 0.205 76 K C 2.108 178.798 176.600 0.150 0.000 1.049 76 K CA 0.904 57.290 56.287 0.164 0.000 0.936 76 K CB -0.186 32.423 32.500 0.181 0.000 0.722 76 K HN 0.385 nan 8.250 nan 0.000 0.446 77 H N -0.008 119.079 119.070 0.028 0.000 2.403 77 H HA 0.074 4.639 4.556 0.014 0.000 0.298 77 H C 0.287 175.649 175.328 0.055 0.000 1.059 77 H CA 0.475 56.538 56.048 0.025 0.000 1.363 77 H CB 0.373 30.079 29.762 -0.094 0.000 1.410 77 H HN -0.008 nan 8.280 nan 0.000 0.528 78 M N 2.402 122.053 119.600 0.084 0.000 2.435 78 M HA 0.051 4.540 4.480 0.015 0.000 0.338 78 M C -0.400 175.960 176.300 0.101 0.000 1.628 78 M CA 0.837 56.233 55.300 0.159 0.000 1.215 78 M CB -0.090 32.549 32.600 0.066 0.000 1.905 78 M HN 0.053 nan 8.290 nan 0.000 0.457 79 K N 3.033 123.496 120.400 0.104 0.000 2.687 79 K HA 0.390 4.719 4.320 0.015 0.000 0.197 79 K C -1.135 175.319 176.600 -0.243 0.000 1.049 79 K CA -0.342 55.930 56.287 -0.026 0.000 1.030 79 K CB 1.145 33.646 32.500 0.002 0.000 1.261 79 K HN 0.612 nan 8.250 nan 0.000 0.565 80 H N -0.386 118.426 119.070 -0.430 0.000 3.038 80 H HA 0.126 4.690 4.556 0.014 0.000 0.362 80 H C 0.257 175.416 175.328 -0.282 0.000 1.167 80 H CA -0.460 55.251 56.048 -0.562 0.000 1.197 80 H CB 1.540 30.615 29.762 -1.144 0.000 1.840 80 H HN 0.344 nan 8.280 nan 0.000 0.540 81 E N 1.951 121.874 120.200 -0.460 0.000 2.160 81 E HA -0.180 4.179 4.350 0.015 0.000 0.195 81 E C 0.229 176.796 176.600 -0.054 0.000 0.991 81 E CA 1.368 57.633 56.400 -0.224 0.000 0.810 81 E CB 0.059 29.603 29.700 -0.261 0.000 0.742 81 E HN 0.559 nan 8.360 nan 0.000 0.466 82 N N -0.282 118.519 118.700 0.167 0.000 2.251 82 N HA 0.077 4.826 4.740 0.015 0.000 0.217 82 N C -1.170 174.364 175.510 0.039 0.000 1.124 82 N CA -0.245 52.852 53.050 0.079 0.000 0.843 82 N CB 1.188 39.696 38.487 0.036 0.000 1.024 82 N HN -0.160 nan 8.380 nan 0.000 0.501 83 V N 0.852 120.811 119.914 0.074 0.000 2.925 83 V HA 0.283 4.412 4.120 0.015 0.000 0.311 83 V C 0.075 176.237 176.094 0.114 0.000 1.104 83 V CA -1.230 61.132 62.300 0.104 0.000 0.954 83 V CB 2.648 34.556 31.823 0.140 0.000 1.022 83 V HN 0.118 nan 8.190 nan 0.000 0.427 84 I N 2.721 123.394 120.570 0.171 0.000 2.906 84 I HA 0.283 4.462 4.170 0.015 0.000 0.302 84 I C 0.760 176.955 176.117 0.130 0.000 1.220 84 I CA 0.925 62.319 61.300 0.157 0.000 1.441 84 I CB 0.287 38.394 38.000 0.179 0.000 1.336 84 I HN 0.823 nan 8.210 nan 0.000 0.565 85 G N 6.970 115.860 108.800 0.150 0.000 2.454 85 G HA2 0.531 4.500 3.960 0.015 0.000 0.329 85 G HA3 0.531 4.500 3.960 0.015 0.000 0.329 85 G C -1.418 173.557 174.900 0.126 0.000 1.177 85 G CA -0.804 44.378 45.100 0.138 0.000 0.951 85 G HN 0.569 nan 8.290 nan 0.000 0.485 86 L N 1.785 123.086 121.223 0.129 0.000 2.259 86 L HA 0.403 4.752 4.340 0.015 0.000 0.288 86 L C 1.084 178.075 176.870 0.202 0.000 1.051 86 L CA -0.355 54.551 54.840 0.111 0.000 0.824 86 L CB 0.830 42.949 42.059 0.100 0.000 1.206 86 L HN 0.556 nan 8.230 nan 0.000 0.429 87 L N 2.588 123.868 121.223 0.096 0.000 2.109 87 L HA 0.127 4.476 4.340 0.015 0.000 0.207 87 L C 0.116 177.147 176.870 0.268 0.000 1.086 87 L CA 0.801 55.721 54.840 0.133 0.000 0.760 87 L CB -0.049 41.992 42.059 -0.030 0.000 0.910 87 L HN 0.662 nan 8.230 nan 0.000 0.437 88 D N -2.211 118.206 120.400 0.028 0.000 2.648 88 D HA 0.395 5.044 4.640 0.015 0.000 0.244 88 D C -1.663 174.376 176.300 -0.435 0.000 1.244 88 D CA -0.230 53.705 54.000 -0.110 0.000 0.772 88 D CB 2.457 43.415 40.800 0.264 0.000 1.379 88 D HN -0.284 nan 8.370 nan 0.000 0.428 89 V N 3.074 122.659 119.914 -0.548 0.000 2.733 89 V HA 0.894 5.023 4.120 0.015 0.000 0.306 89 V C -1.685 174.407 176.094 -0.003 0.000 1.084 89 V CA -0.492 61.594 62.300 -0.356 0.000 0.905 89 V CB 1.225 32.770 31.823 -0.463 0.000 1.010 89 V HN 0.536 nan 8.190 nan 0.000 0.424 90 F N 2.585 122.578 119.950 0.071 0.000 2.645 90 F HA 0.906 5.441 4.527 0.014 0.000 0.310 90 F C -0.726 175.272 175.800 0.330 0.000 1.102 90 F CA -0.646 57.473 58.000 0.199 0.000 0.952 90 F CB 1.816 40.955 39.000 0.231 0.000 1.326 90 F HN 0.554 nan 8.300 nan 0.000 0.456 91 T N 1.515 116.427 114.554 0.596 0.000 2.912 91 T HA 0.484 4.843 4.350 0.015 0.000 0.299 91 T C -2.226 172.634 174.700 0.267 0.000 1.052 91 T CA -1.940 60.478 62.100 0.531 0.000 0.996 91 T CB 1.925 71.162 68.868 0.613 0.000 1.070 91 T HN 0.559 nan 8.240 nan 0.000 0.465 92 P HA 0.137 nan 4.420 nan 0.000 0.223 92 P C 0.474 177.591 177.300 -0.305 0.000 1.151 92 P CA 0.163 62.874 63.100 -0.647 0.000 0.787 92 P CB -0.214 31.283 31.700 -0.337 0.000 0.788 93 A N 0.978 123.807 122.820 0.015 0.000 2.531 93 A HA 0.008 4.337 4.320 0.015 0.000 0.236 93 A C 1.299 178.929 177.584 0.076 0.000 1.062 93 A CA 0.131 52.224 52.037 0.093 0.000 0.760 93 A CB -0.112 19.057 19.000 0.282 0.000 0.995 93 A HN 0.106 nan 8.150 nan 0.000 0.501 94 R N 0.583 121.109 120.500 0.043 0.000 2.312 94 R HA 0.134 4.483 4.340 0.015 0.000 0.205 94 R C 0.104 176.458 176.300 0.089 0.000 0.904 94 R CA 0.884 57.016 56.100 0.054 0.000 1.052 94 R CB 0.100 30.411 30.300 0.018 0.000 1.014 94 R HN 0.863 nan 8.270 nan 0.000 0.503 95 S N -1.392 114.337 115.700 0.048 0.000 2.615 95 S HA 0.138 4.617 4.470 0.015 0.000 0.269 95 S C 0.236 174.604 174.600 -0.387 0.000 1.161 95 S CA -0.913 57.257 58.200 -0.050 0.000 0.817 95 S CB 1.166 64.337 63.200 -0.048 0.000 1.131 95 S HN -0.020 nan 8.310 nan 0.000 0.467 96 L N 1.533 122.326 121.223 -0.717 0.000 2.079 96 L HA -0.046 4.303 4.340 0.015 0.000 0.210 96 L C 2.432 179.102 176.870 -0.332 0.000 1.081 96 L CA 2.196 56.513 54.840 -0.873 0.000 0.752 96 L CB -1.083 40.616 42.059 -0.600 0.000 0.896 96 L HN 0.822 nan 8.230 nan 0.000 0.433 97 E N -0.284 119.793 120.200 -0.204 0.000 2.085 97 E HA -0.205 4.154 4.350 0.015 0.000 0.194 97 E C 1.661 178.214 176.600 -0.077 0.000 0.994 97 E CA 1.378 57.709 56.400 -0.114 0.000 0.801 97 E CB -0.561 29.092 29.700 -0.079 0.000 0.743 97 E HN 0.602 nan 8.360 nan 0.000 0.453 98 E N 0.162 120.328 120.200 -0.056 0.000 2.474 98 E HA 0.052 4.411 4.350 0.015 0.000 0.195 98 E C -0.124 176.501 176.600 0.041 0.000 1.039 98 E CA -0.436 55.956 56.400 -0.014 0.000 0.881 98 E CB -0.279 29.417 29.700 -0.006 0.000 0.970 98 E HN 0.108 nan 8.360 nan 0.000 0.486 99 F N 2.348 122.207 119.950 -0.153 0.000 2.502 99 F HA 0.102 4.638 4.527 0.015 0.000 0.371 99 F C 0.957 176.754 175.800 -0.006 0.000 1.083 99 F CA 0.110 58.058 58.000 -0.086 0.000 1.174 99 F CB 0.335 39.192 39.000 -0.238 0.000 1.096 99 F HN -0.217 nan 8.300 nan 0.000 0.545 100 N N 2.367 120.897 118.700 -0.283 0.000 2.008 100 N HA 0.071 4.820 4.740 0.015 0.000 0.228 100 N C -1.499 173.874 175.510 -0.228 0.000 1.375 100 N CA 0.032 52.947 53.050 -0.224 0.000 0.856 100 N CB 0.506 38.936 38.487 -0.095 0.000 1.096 100 N HN 0.473 nan 8.380 nan 0.000 0.489 101 D N 0.065 120.331 120.400 -0.222 0.000 2.619 101 D HA 0.402 5.051 4.640 0.015 0.000 0.241 101 D C -1.031 175.220 176.300 -0.082 0.000 1.087 101 D CA -0.308 53.566 54.000 -0.209 0.000 0.851 101 D CB 2.923 43.647 40.800 -0.126 0.000 1.474 101 D HN -0.243 nan 8.370 nan 0.000 0.478 102 V N 2.714 122.470 119.914 -0.262 0.000 2.487 102 V HA 0.381 4.510 4.120 0.015 0.000 0.298 102 V C -1.098 174.733 176.094 -0.439 0.000 1.028 102 V CA -0.697 61.525 62.300 -0.129 0.000 0.860 102 V CB 1.224 32.999 31.823 -0.081 0.000 0.991 102 V HN 0.397 nan 8.190 nan 0.000 0.427 103 Y N 4.687 124.704 120.300 -0.472 0.000 2.393 103 Y HA 0.748 5.307 4.550 0.015 0.000 0.341 103 Y C -0.104 175.409 175.900 -0.646 0.000 0.988 103 Y CA -0.818 56.856 58.100 -0.710 0.000 1.078 103 Y CB 1.791 39.453 38.460 -1.330 0.000 1.203 103 Y HN 0.424 nan 8.280 nan 0.000 0.453 104 L N 3.543 124.589 121.223 -0.294 0.000 2.362 104 L HA 0.837 5.186 4.340 0.015 0.000 0.271 104 L C -1.080 175.699 176.870 -0.151 0.000 1.002 104 L CA -1.133 53.574 54.840 -0.223 0.000 0.818 104 L CB 1.951 43.918 42.059 -0.154 0.000 1.298 104 L HN 0.284 nan 8.230 nan 0.000 0.420 105 V N 1.000 120.834 119.914 -0.133 0.000 2.588 105 V HA 0.708 4.837 4.120 0.015 0.000 0.304 105 V C -0.229 175.833 176.094 -0.053 0.000 1.042 105 V CA -0.330 61.918 62.300 -0.085 0.000 0.877 105 V CB 1.974 33.747 31.823 -0.083 0.000 0.996 105 V HN 0.868 nan 8.190 nan 0.000 0.425 106 T N 1.599 116.132 114.554 -0.034 0.000 2.812 106 T HA 0.509 4.868 4.350 0.015 0.000 0.294 106 T C -0.877 173.796 174.700 -0.045 0.000 1.159 106 T CA -0.594 61.487 62.100 -0.031 0.000 1.008 106 T CB 1.123 70.024 68.868 0.055 0.000 1.289 106 T HN 0.791 nan 8.240 nan 0.000 0.514 107 H N 1.129 120.235 119.070 0.061 0.000 2.964 107 H HA 0.292 4.857 4.556 0.015 0.000 0.328 107 H C 0.146 175.508 175.328 0.058 0.000 1.030 107 H CA -0.213 55.871 56.048 0.060 0.000 1.445 107 H CB 0.201 29.994 29.762 0.052 0.000 1.449 107 H HN 0.246 nan 8.280 nan 0.000 0.581 108 L N 4.020 125.343 121.223 0.165 0.000 2.513 108 L HA 0.029 4.378 4.340 0.015 0.000 0.272 108 L C 0.224 177.161 176.870 0.110 0.000 1.187 108 L CA 0.291 55.202 54.840 0.120 0.000 0.895 108 L CB 0.061 42.184 42.059 0.107 0.000 1.147 108 L HN 0.718 nan 8.230 nan 0.000 0.483 109 M N 5.078 124.731 119.600 0.087 0.000 2.184 109 M HA 0.305 4.794 4.480 0.015 0.000 0.351 109 M C 0.968 177.300 176.300 0.052 0.000 1.395 109 M CA 0.626 55.963 55.300 0.063 0.000 1.117 109 M CB 0.987 33.617 32.600 0.051 0.000 1.708 109 M HN 0.767 nan 8.290 nan 0.000 0.468 110 G N 3.824 112.651 108.800 0.044 0.000 2.437 110 G HA2 0.434 4.403 3.960 0.015 0.000 0.212 110 G HA3 0.434 4.403 3.960 0.015 0.000 0.212 110 G C 0.051 174.966 174.900 0.026 0.000 1.174 110 G CA 0.501 45.624 45.100 0.038 0.000 0.811 110 G HN 0.850 nan 8.290 nan 0.000 0.537 111 A N 0.167 122.997 122.820 0.017 0.000 2.539 111 A HA 0.627 4.955 4.320 0.015 0.000 0.296 111 A C -1.345 176.236 177.584 -0.004 0.000 1.073 111 A CA -0.381 51.660 52.037 0.007 0.000 0.700 111 A CB 1.691 20.693 19.000 0.004 0.000 1.296 111 A HN 0.269 nan 8.150 nan 0.000 0.405 112 D N 0.260 120.653 120.400 -0.012 0.000 2.569 112 D HA 0.401 5.050 4.640 0.015 0.000 0.266 112 D C 0.879 177.155 176.300 -0.039 0.000 1.164 112 D CA -0.683 53.300 54.000 -0.030 0.000 1.071 112 D CB 0.361 41.142 40.800 -0.033 0.000 1.183 112 D HN 0.259 nan 8.370 nan 0.000 0.613 113 L N 0.527 121.713 121.223 -0.061 0.000 2.046 113 L HA -0.076 4.273 4.340 0.015 0.000 0.208 113 L C 1.632 178.475 176.870 -0.045 0.000 1.077 113 L CA 1.853 56.654 54.840 -0.065 0.000 0.747 113 L CB -1.283 40.718 42.059 -0.096 0.000 0.896 113 L HN 0.496 nan 8.230 nan 0.000 0.432 114 N N -0.340 118.337 118.700 -0.039 0.000 2.091 114 N HA -0.260 4.489 4.740 0.015 0.000 0.193 114 N C 1.361 176.869 175.510 -0.004 0.000 1.021 114 N CA 1.823 54.867 53.050 -0.011 0.000 0.862 114 N CB -0.301 38.185 38.487 -0.001 0.000 1.018 114 N HN 0.553 nan 8.380 nan 0.000 0.429 115 N N -0.022 118.672 118.700 -0.009 0.000 2.453 115 N HA -0.028 4.721 4.740 0.015 0.000 0.183 115 N C 1.176 176.678 175.510 -0.013 0.000 1.041 115 N CA 0.575 53.621 53.050 -0.006 0.000 0.900 115 N CB 0.165 38.650 38.487 -0.004 0.000 0.961 115 N HN 0.313 nan 8.380 nan 0.000 0.443 116 I N -0.565 119.991 120.570 -0.023 0.000 3.339 116 I HA -0.048 4.131 4.170 0.015 0.000 0.285 116 I C 1.656 177.752 176.117 -0.035 0.000 1.201 116 I CA 0.306 61.584 61.300 -0.037 0.000 1.434 116 I CB 0.156 38.126 38.000 -0.051 0.000 1.152 116 I HN -0.044 nan 8.210 nan 0.000 0.443 117 V N 1.547 121.448 119.914 -0.022 0.000 2.270 117 V HA -0.234 3.895 4.120 0.015 0.000 0.245 117 V C 0.950 177.042 176.094 -0.002 0.000 1.043 117 V CA 1.256 63.549 62.300 -0.010 0.000 1.014 117 V CB -1.088 30.736 31.823 0.003 0.000 0.645 117 V HN 0.681 nan 8.190 nan 0.000 0.447 118 K N -0.023 120.380 120.400 0.005 0.000 4.116 118 K HA -0.316 4.013 4.320 0.015 0.000 0.277 118 K C 0.233 176.840 176.600 0.011 0.000 0.835 118 K CA 0.482 56.776 56.287 0.011 0.000 0.740 118 K CB -2.719 29.784 32.500 0.005 0.000 1.714 118 K HN 0.486 nan 8.250 nan 0.000 0.433 119 C N -0.442 118.868 119.300 0.017 0.000 4.205 119 C HA -0.255 4.214 4.460 0.015 0.000 0.289 119 C C 0.679 175.673 174.990 0.006 0.000 1.477 119 C CA 1.417 60.443 59.018 0.013 0.000 2.008 119 C CB -2.725 25.025 27.740 0.016 0.000 1.303 119 C HN 0.964 nan 8.230 nan 0.000 0.796 120 Q N -0.960 118.842 119.800 0.005 0.000 2.389 120 Q HA 0.639 4.988 4.340 0.015 0.000 0.277 120 Q C -0.869 175.134 176.000 0.005 0.000 1.082 120 Q CA -0.970 54.836 55.803 0.004 0.000 0.810 120 Q CB 1.668 30.407 28.738 0.002 0.000 1.374 120 Q HN 0.423 nan 8.270 nan 0.000 0.422 121 K N 1.337 121.744 120.400 0.010 0.000 2.355 121 K HA 0.201 4.530 4.320 0.015 0.000 0.270 121 K C -0.596 176.018 176.600 0.023 0.000 1.003 121 K CA -0.133 56.166 56.287 0.019 0.000 0.957 121 K CB 0.423 32.938 32.500 0.025 0.000 0.939 121 K HN 0.383 nan 8.250 nan 0.000 0.482 122 L N 1.063 122.308 121.223 0.036 0.000 2.334 122 L HA 0.222 4.571 4.340 0.015 0.000 0.270 122 L C 0.704 177.640 176.870 0.110 0.000 1.018 122 L CA -0.245 54.630 54.840 0.057 0.000 0.811 122 L CB 1.480 43.571 42.059 0.053 0.000 1.271 122 L HN 0.756 nan 8.230 nan 0.000 0.443 123 T N -3.043 111.621 114.554 0.182 0.000 2.856 123 T HA 0.042 4.401 4.350 0.015 0.000 0.306 123 T C 0.767 175.566 174.700 0.166 0.000 1.062 123 T CA -0.165 62.040 62.100 0.175 0.000 1.083 123 T CB 0.541 69.529 68.868 0.201 0.000 0.984 123 T HN 0.671 nan 8.240 nan 0.000 0.542 124 D N 0.216 120.689 120.400 0.120 0.000 2.144 124 D HA -0.127 4.522 4.640 0.015 0.000 0.199 124 D C 1.653 178.013 176.300 0.101 0.000 0.984 124 D CA 1.364 55.444 54.000 0.133 0.000 0.834 124 D CB -0.296 40.578 40.800 0.123 0.000 0.955 124 D HN 0.804 nan 8.370 nan 0.000 0.465 125 D N -1.264 119.165 120.400 0.047 0.000 2.144 125 D HA -0.191 4.458 4.640 0.015 0.000 0.199 125 D C 1.848 178.187 176.300 0.066 0.000 0.984 125 D CA 1.126 55.136 54.000 0.018 0.000 0.834 125 D CB -0.021 40.732 40.800 -0.078 0.000 0.955 125 D HN 0.312 nan 8.370 nan 0.000 0.465 126 H N -0.504 118.644 119.070 0.129 0.000 2.326 126 H HA -0.052 4.512 4.556 0.015 0.000 0.301 126 H C 2.357 177.770 175.328 0.142 0.000 1.081 126 H CA 1.302 57.439 56.048 0.148 0.000 1.334 126 H CB -0.412 29.414 29.762 0.105 0.000 1.385 126 H HN 0.108 nan 8.280 nan 0.000 0.504 127 V N 1.405 121.471 119.914 0.254 0.000 2.287 127 V HA -0.291 3.838 4.120 0.015 0.000 0.248 127 V C 2.519 178.757 176.094 0.240 0.000 1.053 127 V CA 1.785 64.215 62.300 0.216 0.000 1.027 127 V CB -0.619 31.338 31.823 0.223 0.000 0.646 127 V HN 0.399 nan 8.190 nan 0.000 0.447 128 Q N -1.054 118.839 119.800 0.155 0.000 2.029 128 Q HA -0.278 4.071 4.340 0.015 0.000 0.209 128 Q C 2.200 178.336 176.000 0.227 0.000 0.999 128 Q CA 2.480 58.328 55.803 0.075 0.000 0.857 128 Q CB -0.385 28.318 28.738 -0.059 0.000 0.926 128 Q HN 0.630 nan 8.270 nan 0.000 0.415 129 F N 0.939 120.796 119.950 -0.155 0.000 2.102 129 F HA -0.160 4.375 4.527 0.014 0.000 0.298 129 F C 1.820 177.530 175.800 -0.150 0.000 1.105 129 F CA 1.223 58.929 58.000 -0.490 0.000 1.239 129 F CB -0.346 38.382 39.000 -0.455 0.000 0.991 129 F HN -0.014 nan 8.300 nan 0.000 0.474 130 L N -0.304 120.849 121.223 -0.116 0.000 2.017 130 L HA -0.257 4.092 4.340 0.015 0.000 0.208 130 L C 2.458 179.242 176.870 -0.144 0.000 1.073 130 L CA 0.891 55.615 54.840 -0.195 0.000 0.745 130 L CB -0.692 41.337 42.059 -0.050 0.000 0.894 130 L HN 0.106 nan 8.230 nan 0.000 0.432 131 I N -1.086 119.501 120.570 0.029 0.000 2.315 131 I HA -0.305 3.874 4.170 0.015 0.000 0.248 131 I C 2.488 178.534 176.117 -0.118 0.000 1.117 131 I CA 1.457 62.792 61.300 0.059 0.000 1.404 131 I CB -1.298 36.884 38.000 0.303 0.000 1.071 131 I HN 0.275 nan 8.210 nan 0.000 0.419 132 Y N 2.366 122.499 120.300 -0.279 0.000 2.151 132 Y HA -0.297 4.261 4.550 0.013 0.000 0.284 132 Y C 2.696 178.349 175.900 -0.412 0.000 1.166 132 Y CA 1.980 59.714 58.100 -0.610 0.000 1.163 132 Y CB -0.342 37.889 38.460 -0.381 0.000 0.974 132 Y HN 0.246 nan 8.280 nan 0.000 0.511 133 Q N -0.192 119.360 119.800 -0.414 0.000 2.119 133 Q HA -0.132 4.217 4.340 0.015 0.000 0.201 133 Q C 2.324 178.101 176.000 -0.371 0.000 0.972 133 Q CA 1.874 57.421 55.803 -0.426 0.000 0.847 133 Q CB -0.135 28.344 28.738 -0.433 0.000 0.903 133 Q HN 0.573 nan 8.270 nan 0.000 0.433 134 I N 0.502 120.875 120.570 -0.327 0.000 2.179 134 I HA -0.287 3.892 4.170 0.015 0.000 0.242 134 I C 2.093 178.021 176.117 -0.316 0.000 1.088 134 I CA 1.119 62.247 61.300 -0.286 0.000 1.357 134 I CB -0.218 37.642 38.000 -0.233 0.000 1.051 134 I HN 0.188 nan 8.210 nan 0.000 0.409 135 L N 0.140 121.148 121.223 -0.359 0.000 2.141 135 L HA -0.169 4.180 4.340 0.015 0.000 0.209 135 L C 2.753 179.394 176.870 -0.381 0.000 1.094 135 L CA 1.086 55.714 54.840 -0.353 0.000 0.763 135 L CB -0.515 41.308 42.059 -0.393 0.000 0.908 135 L HN 0.202 nan 8.230 nan 0.000 0.437 136 R N 0.263 120.460 120.500 -0.505 0.000 2.073 136 R HA -0.136 4.213 4.340 0.015 0.000 0.234 136 R C 2.297 178.407 176.300 -0.316 0.000 1.134 136 R CA 1.547 57.410 56.100 -0.396 0.000 0.952 136 R CB -0.509 29.508 30.300 -0.472 0.000 0.850 136 R HN 0.359 nan 8.270 nan 0.000 0.433 137 G N 0.818 109.408 108.800 -0.350 0.000 2.418 137 G HA2 -0.232 3.737 3.960 0.015 0.000 0.217 137 G HA3 -0.232 3.737 3.960 0.015 0.000 0.217 137 G C 1.454 176.153 174.900 -0.334 0.000 1.158 137 G CA 0.573 45.409 45.100 -0.439 0.000 0.771 137 G HN 0.230 nan 8.290 nan 0.000 0.545 138 L N 0.041 121.066 121.223 -0.330 0.000 2.056 138 L HA -0.036 4.313 4.340 0.015 0.000 0.207 138 L C 2.863 179.498 176.870 -0.391 0.000 1.078 138 L CA 1.330 55.913 54.840 -0.428 0.000 0.749 138 L CB -0.336 41.442 42.059 -0.468 0.000 0.901 138 L HN 0.241 nan 8.230 nan 0.000 0.433 139 K N -0.203 120.061 120.400 -0.226 0.000 2.044 139 K HA -0.294 4.035 4.320 0.015 0.000 0.210 139 K C 2.258 178.842 176.600 -0.028 0.000 1.049 139 K CA 2.077 58.314 56.287 -0.083 0.000 0.927 139 K CB -0.336 32.139 32.500 -0.040 0.000 0.713 139 K HN 0.196 nan 8.250 nan 0.000 0.443 140 Y N 1.199 121.376 120.300 -0.203 0.000 2.145 140 Y HA -0.187 4.371 4.550 0.012 0.000 0.286 140 Y C 1.940 177.805 175.900 -0.059 0.000 1.145 140 Y CA 1.757 59.766 58.100 -0.151 0.000 1.148 140 Y CB -0.163 38.057 38.460 -0.400 0.000 0.981 140 Y HN 0.011 nan 8.280 nan 0.000 0.507 141 I N -0.359 120.217 120.570 0.009 0.000 2.179 141 I HA -0.374 3.805 4.170 0.015 0.000 0.242 141 I C 2.230 178.395 176.117 0.080 0.000 1.088 141 I CA 1.981 63.316 61.300 0.058 0.000 1.357 141 I CB -0.625 37.466 38.000 0.151 0.000 1.051 141 I HN 0.323 nan 8.210 nan 0.000 0.409 142 H N -0.231 118.841 119.070 0.003 0.000 2.457 142 H HA -0.114 4.450 4.556 0.014 0.000 0.294 142 H C 2.477 177.796 175.328 -0.015 0.000 1.064 142 H CA 1.086 57.138 56.048 0.007 0.000 1.330 142 H CB 0.039 29.809 29.762 0.015 0.000 1.395 142 H HN 0.394 nan 8.280 nan 0.000 0.541 143 S N 0.609 116.349 115.700 0.066 0.000 2.447 143 S HA -0.044 4.435 4.470 0.015 0.000 0.233 143 S C 1.993 176.586 174.600 -0.011 0.000 1.006 143 S CA 0.632 58.840 58.200 0.013 0.000 0.957 143 S CB 0.044 63.230 63.200 -0.023 0.000 0.773 143 S HN 0.401 nan 8.310 nan 0.000 0.507 144 A N 0.931 123.723 122.820 -0.046 0.000 2.337 144 A HA 0.316 4.645 4.320 0.015 0.000 0.227 144 A C 0.329 177.945 177.584 0.054 0.000 1.259 144 A CA 0.158 52.183 52.037 -0.020 0.000 0.870 144 A CB -0.413 18.512 19.000 -0.125 0.000 0.927 144 A HN 0.331 nan 8.150 nan 0.000 0.497 145 D N -0.841 119.597 120.400 0.064 0.000 2.772 145 D HA -0.161 4.488 4.640 0.015 0.000 0.233 145 D C -0.303 176.059 176.300 0.103 0.000 1.143 145 D CA 1.144 55.186 54.000 0.071 0.000 0.700 145 D CB -1.576 39.257 40.800 0.054 0.000 1.076 145 D HN 0.589 nan 8.370 nan 0.000 0.430 146 I N 0.449 121.098 120.570 0.133 0.000 2.412 146 I HA 0.368 4.547 4.170 0.015 0.000 0.296 146 I C 0.782 177.055 176.117 0.260 0.000 0.987 146 I CA -0.851 60.553 61.300 0.173 0.000 1.180 146 I CB 1.485 39.561 38.000 0.128 0.000 1.340 146 I HN -0.160 nan 8.210 nan 0.000 0.455 147 I N 4.887 125.591 120.570 0.222 0.000 2.377 147 I HA 0.189 4.368 4.170 0.015 0.000 0.293 147 I C 1.229 177.490 176.117 0.240 0.000 0.987 147 I CA -0.531 60.912 61.300 0.238 0.000 1.185 147 I CB 1.439 39.539 38.000 0.166 0.000 1.341 147 I HN 0.681 nan 8.210 nan 0.000 0.455 148 H N 6.834 125.967 119.070 0.105 0.000 2.326 148 H HA -0.052 4.513 4.556 0.014 0.000 0.301 148 H C 1.115 176.430 175.328 -0.021 0.000 1.081 148 H CA 2.118 58.115 56.048 -0.086 0.000 1.334 148 H CB 0.433 29.996 29.762 -0.333 0.000 1.385 148 H HN 0.666 nan 8.280 nan 0.000 0.504 149 R N -1.148 119.452 120.500 0.167 0.000 3.746 149 R HA -0.196 4.153 4.340 0.015 0.000 0.465 149 R C -0.082 176.268 176.300 0.083 0.000 0.725 149 R CA 1.503 57.642 56.100 0.065 0.000 1.545 149 R CB -1.487 28.840 30.300 0.044 0.000 2.197 149 R HN 0.343 nan 8.270 nan 0.000 0.438 150 D N 0.342 120.900 120.400 0.263 0.000 2.837 150 D HA 0.272 4.921 4.640 0.015 0.000 0.340 150 D C -0.700 175.683 176.300 0.138 0.000 1.451 150 D CA -0.202 53.910 54.000 0.186 0.000 0.798 150 D CB 0.419 41.309 40.800 0.150 0.000 1.169 150 D HN 0.109 nan 8.370 nan 0.000 0.449 151 L N 1.962 123.155 121.223 -0.050 0.000 2.418 151 L HA 0.263 4.612 4.340 0.015 0.000 0.274 151 L C 0.425 177.136 176.870 -0.265 0.000 1.135 151 L CA 0.483 55.118 54.840 -0.342 0.000 0.870 151 L CB 0.289 42.123 42.059 -0.375 0.000 1.154 151 L HN 0.109 nan 8.230 nan 0.000 0.462 152 K N 2.375 122.554 120.400 -0.369 0.000 2.579 152 K HA 0.446 4.775 4.320 0.015 0.000 0.284 152 K C -2.716 173.593 176.600 -0.484 0.000 0.990 152 K CA -1.682 54.230 56.287 -0.624 0.000 0.880 152 K CB 1.237 33.418 32.500 -0.531 0.000 1.488 152 K HN -0.103 nan 8.250 nan 0.000 0.425 153 P HA -0.273 nan 4.420 nan 0.000 0.217 153 P C 1.214 178.403 177.300 -0.184 0.000 1.151 153 P CA 2.030 64.957 63.100 -0.288 0.000 0.849 153 P CB 0.044 31.615 31.700 -0.214 0.000 0.787 154 S N -2.202 113.400 115.700 -0.164 0.000 2.515 154 S HA -0.038 4.441 4.470 0.015 0.000 0.231 154 S C 1.492 176.043 174.600 -0.082 0.000 0.987 154 S CA 0.752 58.896 58.200 -0.094 0.000 0.936 154 S CB -0.957 62.203 63.200 -0.066 0.000 0.766 154 S HN 0.071 nan 8.310 nan 0.000 0.528 155 N N 1.081 119.711 118.700 -0.117 0.000 2.270 155 N HA 0.342 5.091 4.740 0.015 0.000 0.198 155 N C -0.773 174.671 175.510 -0.110 0.000 1.117 155 N CA 0.159 53.157 53.050 -0.087 0.000 0.845 155 N CB 0.234 38.673 38.487 -0.081 0.000 0.980 155 N HN 0.474 nan 8.380 nan 0.000 0.486 156 L N 0.662 121.811 121.223 -0.124 0.000 2.342 156 L HA 0.576 4.925 4.340 0.015 0.000 0.276 156 L C -0.178 176.642 176.870 -0.084 0.000 0.997 156 L CA -0.899 53.865 54.840 -0.126 0.000 0.838 156 L CB 1.721 43.678 42.059 -0.170 0.000 1.224 156 L HN -0.141 nan 8.230 nan 0.000 0.416 157 A N 3.883 126.668 122.820 -0.058 0.000 2.366 157 A HA 0.726 5.055 4.320 0.015 0.000 0.272 157 A C -0.312 177.243 177.584 -0.048 0.000 1.135 157 A CA -0.306 51.710 52.037 -0.035 0.000 0.804 157 A CB 0.770 19.766 19.000 -0.007 0.000 1.064 157 A HN 0.433 nan 8.150 nan 0.000 0.499 158 V N 4.106 123.998 119.914 -0.036 0.000 2.525 158 V HA 0.282 4.411 4.120 0.015 0.000 0.299 158 V C -0.126 175.963 176.094 -0.008 0.000 1.034 158 V CA -0.945 61.334 62.300 -0.035 0.000 0.863 158 V CB 1.467 33.264 31.823 -0.044 0.000 0.999 158 V HN 1.118 nan 8.190 nan 0.000 0.423 159 N N 3.284 121.986 118.700 0.003 0.000 2.443 159 N HA 0.231 4.980 4.740 0.015 0.000 0.294 159 N C 0.652 176.184 175.510 0.036 0.000 1.289 159 N CA -0.447 52.615 53.050 0.021 0.000 0.966 159 N CB 0.603 39.103 38.487 0.022 0.000 1.122 159 N HN 0.481 nan 8.380 nan 0.000 0.569 160 E N -1.448 118.777 120.200 0.042 0.000 2.208 160 E HA -0.023 4.336 4.350 0.015 0.000 0.193 160 E C -0.046 176.596 176.600 0.070 0.000 0.988 160 E CA 0.911 57.339 56.400 0.046 0.000 0.828 160 E CB -0.122 29.602 29.700 0.039 0.000 0.763 160 E HN 0.516 nan 8.360 nan 0.000 0.478 161 D N -0.980 119.471 120.400 0.086 0.000 2.336 161 D HA 0.079 4.728 4.640 0.015 0.000 0.228 161 D C -0.179 176.251 176.300 0.217 0.000 1.120 161 D CA -0.025 54.047 54.000 0.120 0.000 0.839 161 D CB -0.040 40.819 40.800 0.098 0.000 0.932 161 D HN 0.071 nan 8.370 nan 0.000 0.509 162 C N 0.923 120.341 119.300 0.197 0.000 4.326 162 C HA -0.196 4.273 4.460 0.015 0.000 0.284 162 C C 0.486 175.575 174.990 0.166 0.000 1.419 162 C CA 0.009 59.174 59.018 0.245 0.000 1.920 162 C CB -2.186 25.833 27.740 0.466 0.000 1.306 162 C HN 0.372 nan 8.230 nan 0.000 0.786 163 E N -0.127 120.142 120.200 0.115 0.000 2.289 163 E HA 0.489 4.848 4.350 0.015 0.000 0.278 163 E C -0.061 176.486 176.600 -0.088 0.000 1.032 163 E CA -0.043 56.357 56.400 -0.000 0.000 0.854 163 E CB 0.960 30.689 29.700 0.049 0.000 1.046 163 E HN 0.572 nan 8.360 nan 0.000 0.409 164 L N 2.992 124.111 121.223 -0.173 0.000 2.334 164 L HA 0.482 4.831 4.340 0.015 0.000 0.276 164 L C -1.071 175.724 176.870 -0.124 0.000 1.014 164 L CA -0.559 54.186 54.840 -0.159 0.000 0.815 164 L CB 0.951 42.874 42.059 -0.226 0.000 1.268 164 L HN 0.391 nan 8.230 nan 0.000 0.428 165 K N 5.394 125.739 120.400 -0.091 0.000 2.378 165 K HA 0.514 4.843 4.320 0.015 0.000 0.252 165 K C -1.258 175.304 176.600 -0.062 0.000 0.931 165 K CA -0.650 55.602 56.287 -0.057 0.000 0.794 165 K CB 2.491 34.978 32.500 -0.021 0.000 1.181 165 K HN 0.526 nan 8.250 nan 0.000 0.425 166 I N 4.974 125.511 120.570 -0.056 0.000 2.352 166 I HA 0.211 4.389 4.170 0.015 0.000 0.290 166 I C -0.114 176.035 176.117 0.053 0.000 1.036 166 I CA -0.322 60.924 61.300 -0.090 0.000 1.336 166 I CB 0.288 38.178 38.000 -0.184 0.000 1.407 166 I HN 0.295 nan 8.210 nan 0.000 0.497 167 L N 4.439 125.696 121.223 0.055 0.000 2.260 167 L HA 0.531 4.880 4.340 0.015 0.000 0.265 167 L C 0.003 177.012 176.870 0.232 0.000 1.015 167 L CA -0.956 53.986 54.840 0.170 0.000 0.826 167 L CB 0.765 42.884 42.059 0.100 0.000 1.373 167 L HN 0.459 nan 8.230 nan 0.000 0.450 168 D N 0.617 121.153 120.400 0.227 0.000 2.737 168 D HA -0.211 4.438 4.640 0.015 0.000 0.238 168 D C -0.606 175.712 176.300 0.030 0.000 1.157 168 D CA 0.415 54.489 54.000 0.124 0.000 0.694 168 D CB -0.700 40.124 40.800 0.040 0.000 1.021 168 D HN 0.228 nan 8.370 nan 0.000 0.420 169 F N 0.011 119.802 119.950 -0.266 0.000 2.628 169 F HA 0.358 4.893 4.527 0.014 0.000 0.362 169 F C 2.056 177.598 175.800 -0.430 0.000 1.148 169 F CA 1.005 58.607 58.000 -0.663 0.000 1.352 169 F CB 0.306 39.101 39.000 -0.342 0.000 1.081 169 F HN 0.119 nan 8.300 nan 0.000 0.605 174 H N 0.789 119.829 119.070 -0.050 0.000 2.457 174 H HA 0.409 4.973 4.556 0.015 0.000 0.335 174 H C -0.313 174.999 175.328 -0.028 0.000 1.115 174 H CA 0.221 56.242 56.048 -0.044 0.000 1.219 174 H CB 1.939 31.669 29.762 -0.054 0.000 1.471 174 H HN 0.708 nan 8.280 nan 0.000 0.491 175 T N -0.744 113.855 114.554 0.075 0.000 2.824 175 T HA 0.057 4.416 4.350 0.015 0.000 0.277 175 T C 0.900 175.635 174.700 0.058 0.000 0.975 175 T CA -0.772 61.355 62.100 0.045 0.000 0.966 175 T CB 0.894 69.775 68.868 0.021 0.000 1.054 175 T HN 0.435 nan 8.240 nan 0.000 0.533 176 D N 0.157 120.580 120.400 0.038 0.000 2.123 176 D HA -0.097 4.552 4.640 0.015 0.000 0.196 176 D C 1.644 177.968 176.300 0.039 0.000 0.992 176 D CA 1.524 55.545 54.000 0.034 0.000 0.833 176 D CB -0.487 40.318 40.800 0.008 0.000 0.954 176 D HN 0.816 nan 8.370 nan 0.000 0.455 177 D N 0.585 121.004 120.400 0.031 0.000 2.117 177 D HA -0.148 4.501 4.640 0.015 0.000 0.197 177 D C 1.782 178.102 176.300 0.032 0.000 0.987 177 D CA 1.246 55.264 54.000 0.029 0.000 0.829 177 D CB -0.012 40.802 40.800 0.023 0.000 0.961 177 D HN 0.390 nan 8.370 nan 0.000 0.460 178 E N -0.669 119.557 120.200 0.043 0.000 2.481 178 E HA -0.079 4.280 4.350 0.015 0.000 0.195 178 E C 1.257 177.846 176.600 -0.018 0.000 1.047 178 E CA 0.247 56.669 56.400 0.037 0.000 0.867 178 E CB -0.081 29.687 29.700 0.113 0.000 0.858 178 E HN 0.344 nan 8.360 nan 0.000 0.513 179 M N 1.477 121.081 119.600 0.007 0.000 2.431 179 M HA 0.142 4.631 4.480 0.015 0.000 0.237 179 M C 0.109 176.445 176.300 0.059 0.000 1.130 179 M CA 0.435 55.721 55.300 -0.023 0.000 1.002 179 M CB 0.498 33.123 32.600 0.041 0.000 1.524 179 M HN -0.125 nan 8.290 nan 0.000 0.482 180 T N 1.039 115.630 114.554 0.062 0.000 2.806 180 T HA 0.581 4.940 4.350 0.015 0.000 0.290 180 T C 0.766 175.501 174.700 0.058 0.000 0.966 180 T CA 0.498 62.658 62.100 0.099 0.000 1.060 180 T CB 1.566 70.473 68.868 0.065 0.000 0.927 180 T HN 0.648 nan 8.240 nan 0.000 0.485 181 G N 2.063 110.927 108.800 0.106 0.000 2.527 181 G HA2 -0.237 3.732 3.960 0.015 0.000 0.227 181 G HA3 -0.237 3.732 3.960 0.015 0.000 0.227 181 G C -0.712 174.293 174.900 0.175 0.000 1.291 181 G CA -0.541 44.639 45.100 0.133 0.000 0.904 181 G HN 0.751 nan 8.290 nan 0.000 0.577 182 Y N 1.757 122.115 120.300 0.096 0.000 2.636 182 Y HA 0.477 5.036 4.550 0.015 0.000 0.334 182 Y C 0.823 176.729 175.900 0.010 0.000 1.286 182 Y CA 0.020 58.260 58.100 0.233 0.000 1.688 182 Y CB -0.151 38.465 38.460 0.260 0.000 1.662 182 Y HN 1.051 nan 8.280 nan 0.000 0.465 183 V N 1.233 120.792 119.914 -0.592 0.000 2.686 183 V HA 0.712 4.841 4.120 0.015 0.000 0.306 183 V C 0.628 175.597 176.094 -1.874 0.000 1.065 183 V CA -0.400 61.316 62.300 -0.974 0.000 0.894 183 V CB 1.050 32.592 31.823 -0.467 0.000 1.004 183 V HN 0.507 nan 8.190 nan 0.000 0.424 184 A N 2.860 124.636 122.820 -1.740 0.000 2.076 184 A HA -0.093 4.236 4.320 0.015 0.000 0.220 184 A C 2.115 179.407 177.584 -0.487 0.000 1.160 184 A CA 2.405 53.787 52.037 -1.091 0.000 0.653 184 A CB -0.880 17.908 19.000 -0.353 0.000 0.801 184 A HN 1.604 nan 8.150 nan 0.000 0.455 185 T N -3.209 111.031 114.554 -0.523 0.000 2.977 185 T HA -0.111 4.248 4.350 0.015 0.000 0.271 185 T C 1.717 176.186 174.700 -0.385 0.000 1.105 185 T CA 1.495 63.317 62.100 -0.464 0.000 1.116 185 T CB -0.160 68.378 68.868 -0.550 0.000 0.878 185 T HN 0.539 nan 8.240 nan 0.000 0.509 186 R N -1.613 118.640 120.500 -0.412 0.000 2.369 186 R HA 0.177 4.526 4.340 0.015 0.000 0.210 186 R C 1.361 177.595 176.300 -0.109 0.000 0.881 186 R CA -0.185 55.744 56.100 -0.286 0.000 1.031 186 R CB 0.209 30.296 30.300 -0.356 0.000 1.184 186 R HN 0.364 nan 8.270 nan 0.000 0.581 187 W N 0.187 121.366 121.300 -0.203 0.000 2.421 187 W HA -0.101 4.568 4.660 0.015 0.000 0.270 187 W C 0.618 176.916 176.519 -0.369 0.000 1.233 187 W CA 0.653 57.791 57.345 -0.345 0.000 1.226 187 W CB -0.473 28.640 29.460 -0.578 0.000 1.121 187 W HN 0.163 nan 8.180 nan 0.000 0.579 188 Y N -0.503 119.931 120.300 0.224 0.000 2.467 188 Y HA 0.245 4.804 4.550 0.015 0.000 0.250 188 Y C 1.212 177.250 175.900 0.230 0.000 1.155 188 Y CA -0.405 57.824 58.100 0.215 0.000 1.249 188 Y CB -0.228 38.290 38.460 0.096 0.000 1.146 188 Y HN -0.428 nan 8.280 nan 0.000 0.524 189 R N 1.504 122.126 120.500 0.204 0.000 2.390 189 R HA 0.477 4.826 4.340 0.015 0.000 0.291 189 R C 0.294 176.515 176.300 -0.132 0.000 1.070 189 R CA -0.250 55.863 56.100 0.022 0.000 1.014 189 R CB 0.809 31.032 30.300 -0.128 0.000 1.007 189 R HN 0.171 nan 8.270 nan 0.000 0.466 190 A N 5.313 127.936 122.820 -0.328 0.000 2.498 190 A HA 0.140 4.469 4.320 0.015 0.000 0.239 190 A C -1.129 175.935 177.584 -0.867 0.000 1.068 190 A CA -0.974 50.508 52.037 -0.925 0.000 0.766 190 A CB 0.004 18.677 19.000 -0.545 0.000 1.003 190 A HN 0.489 nan 8.150 nan 0.000 0.497 191 P HA -0.212 nan 4.420 nan 0.000 0.218 191 P C 1.082 177.603 177.300 -1.298 0.000 1.148 191 P CA 1.589 64.026 63.100 -1.105 0.000 0.822 191 P CB 0.056 31.042 31.700 -1.191 0.000 0.784 192 E N 0.215 119.821 120.200 -0.989 0.000 2.204 192 E HA -0.142 4.217 4.350 0.015 0.000 0.194 192 E C 2.145 178.518 176.600 -0.379 0.000 0.989 192 E CA 0.787 56.830 56.400 -0.595 0.000 0.824 192 E CB -1.094 28.565 29.700 -0.067 0.000 0.756 192 E HN 0.309 nan 8.360 nan 0.000 0.477 193 I N -0.008 120.305 120.570 -0.428 0.000 2.494 193 I HA -0.081 4.098 4.170 0.015 0.000 0.250 193 I C 2.755 178.699 176.117 -0.289 0.000 1.112 193 I CA 0.392 61.471 61.300 -0.368 0.000 1.438 193 I CB 0.010 37.641 38.000 -0.615 0.000 1.111 193 I HN 0.036 nan 8.210 nan 0.000 0.431 194 M N 0.336 119.719 119.600 -0.362 0.000 2.149 194 M HA -0.202 4.287 4.480 0.015 0.000 0.261 194 M C 1.090 177.302 176.300 -0.146 0.000 1.064 194 M CA 1.950 57.092 55.300 -0.264 0.000 1.102 194 M CB 0.083 32.475 32.600 -0.347 0.000 1.369 194 M HN 0.239 nan 8.290 nan 0.000 0.408 195 L N -0.362 120.678 121.223 -0.304 0.000 3.014 195 L HA 0.254 4.603 4.340 0.015 0.000 0.263 195 L C -0.299 176.543 176.870 -0.048 0.000 1.207 195 L CA -0.390 54.351 54.840 -0.165 0.000 1.017 195 L CB -0.287 41.645 42.059 -0.213 0.000 1.360 195 L HN 0.320 nan 8.230 nan 0.000 0.560 196 N N -0.390 118.277 118.700 -0.054 0.000 2.686 196 N HA -0.244 4.505 4.740 0.015 0.000 0.261 196 N C 0.417 176.064 175.510 0.229 0.000 1.001 196 N CA 0.370 53.474 53.050 0.090 0.000 0.764 196 N CB -0.654 37.892 38.487 0.098 0.000 0.898 196 N HN 0.415 nan 8.380 nan 0.000 0.544 197 W N -0.122 121.202 121.300 0.041 0.000 2.436 197 W HA 0.138 4.807 4.660 0.015 0.000 0.284 197 W C 1.336 177.883 176.519 0.047 0.000 1.225 197 W CA 0.786 58.150 57.345 0.032 0.000 1.271 197 W CB -0.329 29.134 29.460 0.005 0.000 1.114 197 W HN 0.431 nan 8.180 nan 0.000 0.559 198 M N -2.969 116.813 119.600 0.303 0.000 2.895 198 M HA 0.245 4.734 4.480 0.015 0.000 0.271 198 M C -1.091 175.340 176.300 0.218 0.000 1.174 198 M CA -1.040 54.394 55.300 0.223 0.000 0.816 198 M CB 1.666 34.391 32.600 0.207 0.000 1.647 198 M HN -0.245 nan 8.290 nan 0.000 0.506 199 H N 2.455 121.551 119.070 0.042 0.000 3.138 199 H HA 0.309 4.873 4.556 0.015 0.000 0.275 199 H C -1.447 173.867 175.328 -0.023 0.000 0.997 199 H CA 0.791 56.802 56.048 -0.061 0.000 1.460 199 H CB -0.187 29.531 29.762 -0.074 0.000 1.524 199 H HN 0.512 nan 8.280 nan 0.000 0.532 200 Y N 3.135 123.308 120.300 -0.212 0.000 2.374 200 Y HA 0.406 4.965 4.550 0.014 0.000 0.322 200 Y C -0.052 175.676 175.900 -0.287 0.000 1.275 200 Y CA -1.227 56.763 58.100 -0.185 0.000 1.307 200 Y CB 0.695 39.086 38.460 -0.114 0.000 1.282 200 Y HN 0.724 nan 8.280 nan 0.000 0.509 201 N N -0.991 117.756 118.700 0.077 0.000 3.379 201 N HA 0.250 4.999 4.740 0.015 0.000 0.350 201 N C 0.123 175.647 175.510 0.023 0.000 1.553 201 N CA -0.855 52.186 53.050 -0.015 0.000 0.712 201 N CB 0.551 38.996 38.487 -0.070 0.000 1.880 201 N HN 0.645 nan 8.380 nan 0.000 0.648 202 Q N -0.888 118.840 119.800 -0.121 0.000 2.291 202 Q HA -0.100 4.249 4.340 0.015 0.000 0.206 202 Q C 1.106 176.994 176.000 -0.188 0.000 0.976 202 Q CA 2.032 57.630 55.803 -0.341 0.000 0.875 202 Q CB -0.578 27.687 28.738 -0.788 0.000 0.927 202 Q HN 0.851 nan 8.270 nan 0.000 0.450 203 T N -1.418 113.105 114.554 -0.051 0.000 2.977 203 T HA -0.113 4.246 4.350 0.015 0.000 0.271 203 T C 1.968 176.733 174.700 0.108 0.000 1.105 203 T CA 1.008 63.142 62.100 0.056 0.000 1.116 203 T CB -0.713 68.199 68.868 0.073 0.000 0.878 203 T HN 0.294 nan 8.240 nan 0.000 0.509 204 V N 0.537 120.489 119.914 0.063 0.000 2.392 204 V HA -0.185 3.944 4.120 0.015 0.000 0.249 204 V C 2.069 178.238 176.094 0.125 0.000 1.059 204 V CA 2.026 64.350 62.300 0.040 0.000 1.051 204 V CB -0.822 30.930 31.823 -0.117 0.000 0.658 204 V HN 0.242 nan 8.190 nan 0.000 0.455 205 D N 0.503 120.990 120.400 0.144 0.000 2.178 205 D HA -0.035 4.614 4.640 0.015 0.000 0.202 205 D C 2.185 178.570 176.300 0.142 0.000 0.974 205 D CA 1.290 55.382 54.000 0.152 0.000 0.841 205 D CB -0.087 40.859 40.800 0.242 0.000 0.953 205 D HN 0.428 nan 8.370 nan 0.000 0.478 206 I N 0.327 121.007 120.570 0.183 0.000 2.315 206 I HA -0.201 3.978 4.170 0.015 0.000 0.248 206 I C 2.350 178.566 176.117 0.164 0.000 1.117 206 I CA 0.618 62.006 61.300 0.147 0.000 1.404 206 I CB -0.986 37.105 38.000 0.151 0.000 1.071 206 I HN 0.267 nan 8.210 nan 0.000 0.419 207 W N 2.245 123.579 121.300 0.057 0.000 2.335 207 W HA -0.238 4.430 4.660 0.014 0.000 0.311 207 W C 2.539 179.116 176.519 0.095 0.000 1.213 207 W CA 1.933 59.324 57.345 0.077 0.000 1.274 207 W CB -0.305 29.185 29.460 0.050 0.000 1.148 207 W HN 0.107 nan 8.180 nan 0.000 0.498 208 S N 0.838 116.716 115.700 0.296 0.000 2.370 208 S HA -0.205 4.274 4.470 0.015 0.000 0.226 208 S C 1.842 176.479 174.600 0.062 0.000 1.033 208 S CA 1.795 60.117 58.200 0.204 0.000 1.011 208 S CB -0.859 62.420 63.200 0.132 0.000 0.852 208 S HN 0.142 nan 8.310 nan 0.000 0.457 209 V N 1.823 121.740 119.914 0.005 0.000 2.343 209 V HA -0.162 3.967 4.120 0.015 0.000 0.247 209 V C 2.659 178.715 176.094 -0.063 0.000 1.051 209 V CA 1.917 64.191 62.300 -0.043 0.000 1.036 209 V CB -1.607 30.190 31.823 -0.043 0.000 0.654 209 V HN 0.592 nan 8.190 nan 0.000 0.451 210 G N -1.034 107.703 108.800 -0.106 0.000 2.440 210 G HA2 -0.278 3.691 3.960 0.015 0.000 0.218 210 G HA3 -0.278 3.691 3.960 0.015 0.000 0.218 210 G C 1.723 176.493 174.900 -0.217 0.000 1.154 210 G CA 1.387 46.370 45.100 -0.195 0.000 0.767 210 G HN 0.547 nan 8.290 nan 0.000 0.552 211 C N 0.176 119.367 119.300 -0.181 0.000 2.425 211 C HA 0.093 4.562 4.460 0.015 0.000 0.277 211 C C 2.820 177.834 174.990 0.039 0.000 1.280 211 C CA 0.332 59.291 59.018 -0.097 0.000 1.744 211 C CB -0.958 26.841 27.740 0.099 0.000 1.989 211 C HN 0.466 nan 8.230 nan 0.000 0.491 212 I N 0.403 121.021 120.570 0.079 0.000 2.202 212 I HA -0.262 3.917 4.170 0.015 0.000 0.242 212 I C 2.665 178.766 176.117 -0.026 0.000 1.091 212 I CA 1.673 62.996 61.300 0.038 0.000 1.368 212 I CB -0.410 37.553 38.000 -0.061 0.000 1.058 212 I HN 0.358 nan 8.210 nan 0.000 0.410 213 M N 0.704 120.263 119.600 -0.068 0.000 2.086 213 M HA -0.229 4.260 4.480 0.015 0.000 0.261 213 M C 2.421 178.624 176.300 -0.162 0.000 1.067 213 M CA 2.257 57.503 55.300 -0.090 0.000 1.116 213 M CB -0.154 32.384 32.600 -0.104 0.000 1.348 213 M HN 0.251 nan 8.290 nan 0.000 0.407 214 A N 0.079 122.756 122.820 -0.239 0.000 1.883 214 A HA -0.277 4.052 4.320 0.015 0.000 0.217 214 A C 1.971 179.488 177.584 -0.112 0.000 1.186 214 A CA 2.229 54.090 52.037 -0.293 0.000 0.624 214 A CB -1.066 17.776 19.000 -0.262 0.000 0.822 214 A HN 0.744 nan 8.150 nan 0.000 0.444 215 E N -0.245 119.914 120.200 -0.069 0.000 2.153 215 E HA -0.141 4.218 4.350 0.015 0.000 0.194 215 E C 1.892 178.486 176.600 -0.009 0.000 0.988 215 E CA 0.973 57.360 56.400 -0.021 0.000 0.811 215 E CB -0.193 29.533 29.700 0.043 0.000 0.746 215 E HN 0.660 nan 8.360 nan 0.000 0.466 216 L N 0.376 121.590 121.223 -0.016 0.000 2.093 216 L HA -0.155 4.194 4.340 0.015 0.000 0.208 216 L C 2.491 179.364 176.870 0.005 0.000 1.085 216 L CA 0.660 55.500 54.840 0.000 0.000 0.755 216 L CB -0.359 41.707 42.059 0.012 0.000 0.904 216 L HN 0.252 nan 8.230 nan 0.000 0.435 217 L N -0.378 120.830 121.223 -0.023 0.000 2.056 217 L HA -0.159 4.190 4.340 0.015 0.000 0.207 217 L C 2.685 179.567 176.870 0.020 0.000 1.078 217 L CA 1.974 56.805 54.840 -0.016 0.000 0.749 217 L CB -0.667 41.330 42.059 -0.104 0.000 0.901 217 L HN 0.439 nan 8.230 nan 0.000 0.433 218 T N -4.748 109.823 114.554 0.027 0.000 3.015 218 T HA 0.223 4.582 4.350 0.015 0.000 0.250 218 T C 1.479 176.184 174.700 0.007 0.000 1.057 218 T CA 0.518 62.639 62.100 0.035 0.000 1.066 218 T CB 0.701 69.599 68.868 0.051 0.000 0.959 218 T HN 0.423 nan 8.240 nan 0.000 0.488 219 G N 1.890 110.691 108.800 0.002 0.000 2.148 219 G HA2 -0.198 3.771 3.960 0.015 0.000 0.254 219 G HA3 -0.198 3.771 3.960 0.015 0.000 0.254 219 G C 0.008 174.901 174.900 -0.012 0.000 0.981 219 G CA -0.055 45.044 45.100 -0.001 0.000 0.670 219 G HN 0.685 nan 8.290 nan 0.000 0.528 220 R N 0.014 120.495 120.500 -0.032 0.000 2.744 220 R HA 0.544 4.893 4.340 0.015 0.000 0.279 220 R C -0.054 176.178 176.300 -0.113 0.000 0.977 220 R CA -0.451 55.608 56.100 -0.069 0.000 0.906 220 R CB 0.664 30.913 30.300 -0.086 0.000 1.197 220 R HN 0.147 nan 8.270 nan 0.000 0.463 221 T N 2.718 117.165 114.554 -0.178 0.000 2.871 221 T HA -0.030 4.329 4.350 0.015 0.000 0.296 221 T C 1.612 176.094 174.700 -0.363 0.000 0.998 221 T CA -0.130 61.791 62.100 -0.298 0.000 1.162 221 T CB 0.451 68.975 68.868 -0.573 0.000 0.947 221 T HN 0.369 nan 8.240 nan 0.000 0.536 222 L N 2.992 123.962 121.223 -0.420 0.000 2.027 222 L HA 0.222 4.571 4.340 0.015 0.000 0.206 222 L C 0.543 176.963 176.870 -0.749 0.000 1.074 222 L CA 1.661 56.120 54.840 -0.635 0.000 0.745 222 L CB -0.220 41.332 42.059 -0.845 0.000 0.898 222 L HN 0.711 nan 8.230 nan 0.000 0.433 223 F N 1.106 120.887 119.950 -0.281 0.000 2.449 223 F HA 0.370 4.905 4.527 0.015 0.000 0.329 223 F C -1.992 173.497 175.800 -0.518 0.000 1.245 223 F CA -1.742 56.103 58.000 -0.257 0.000 1.193 223 F CB 0.425 39.375 39.000 -0.083 0.000 1.425 223 F HN 0.031 nan 8.300 nan 0.000 0.544 224 P HA 0.109 nan 4.420 nan 0.000 0.225 224 P C 0.569 177.619 177.300 -0.416 0.000 1.813 224 P CA 0.221 62.562 63.100 -1.264 0.000 1.013 224 P CB 0.232 31.335 31.700 -0.995 0.000 1.961 225 G N 1.282 110.026 108.800 -0.094 0.000 2.441 225 G HA2 0.189 4.158 3.960 0.015 0.000 0.243 225 G HA3 0.189 4.158 3.960 0.015 0.000 0.243 225 G C 1.141 176.314 174.900 0.455 0.000 1.281 225 G CA -0.166 45.060 45.100 0.209 0.000 0.854 225 G HN 0.339 nan 8.290 nan 0.000 0.560 226 T N -1.714 113.061 114.554 0.368 0.000 3.100 226 T HA 0.228 4.587 4.350 0.015 0.000 0.253 226 T C 0.379 175.241 174.700 0.270 0.000 1.118 226 T CA 0.698 63.035 62.100 0.395 0.000 1.058 226 T CB -0.344 68.643 68.868 0.198 0.000 0.953 226 T HN 0.802 nan 8.240 nan 0.000 0.515 227 D N -2.258 118.273 120.400 0.218 0.000 2.764 227 D HA 0.143 4.792 4.640 0.015 0.000 0.293 227 D C 0.389 176.786 176.300 0.162 0.000 1.287 227 D CA -0.899 53.214 54.000 0.189 0.000 0.768 227 D CB 0.004 40.903 40.800 0.165 0.000 1.288 227 D HN -0.049 nan 8.370 nan 0.000 0.426 228 H N -0.497 118.592 119.070 0.032 0.000 2.319 228 H HA -0.108 4.457 4.556 0.015 0.000 0.297 228 H C 1.523 176.862 175.328 0.019 0.000 1.097 228 H CA 1.633 57.682 56.048 0.002 0.000 1.285 228 H CB 0.054 29.796 29.762 -0.033 0.000 1.368 228 H HN 0.324 nan 8.280 nan 0.000 0.495 229 I N 0.850 121.518 120.570 0.163 0.000 2.202 229 I HA -0.196 3.983 4.170 0.015 0.000 0.242 229 I C 2.313 178.508 176.117 0.129 0.000 1.091 229 I CA 1.170 62.550 61.300 0.135 0.000 1.368 229 I CB -1.100 36.955 38.000 0.091 0.000 1.058 229 I HN 0.202 nan 8.210 nan 0.000 0.410 230 D N 0.655 121.123 120.400 0.114 0.000 2.104 230 D HA -0.276 4.372 4.640 0.015 0.000 0.194 230 D C 2.275 178.626 176.300 0.086 0.000 0.994 230 D CA 1.540 55.600 54.000 0.101 0.000 0.830 230 D CB -0.012 40.855 40.800 0.112 0.000 0.959 230 D HN 0.314 nan 8.370 nan 0.000 0.452 231 Q N -0.820 119.028 119.800 0.080 0.000 2.084 231 Q HA -0.156 4.193 4.340 0.015 0.000 0.202 231 Q C 2.194 178.171 176.000 -0.038 0.000 0.978 231 Q CA 1.031 56.856 55.803 0.037 0.000 0.844 231 Q CB -0.202 28.553 28.738 0.029 0.000 0.898 231 Q HN 0.372 nan 8.270 nan 0.000 0.426 232 L N 1.001 122.221 121.223 -0.006 0.000 2.017 232 L HA -0.194 4.155 4.340 0.015 0.000 0.208 232 L C 1.895 178.777 176.870 0.021 0.000 1.073 232 L CA 1.906 56.745 54.840 -0.003 0.000 0.745 232 L CB -0.275 41.851 42.059 0.111 0.000 0.894 232 L HN 0.056 nan 8.230 nan 0.000 0.432 233 K N -0.678 119.758 120.400 0.060 0.000 2.057 233 K HA -0.156 4.173 4.320 0.015 0.000 0.207 233 K C 2.074 178.700 176.600 0.044 0.000 1.049 233 K CA 1.772 58.094 56.287 0.058 0.000 0.931 233 K CB -0.376 32.166 32.500 0.071 0.000 0.714 233 K HN 0.346 nan 8.250 nan 0.000 0.440 234 L N 0.760 122.009 121.223 0.044 0.000 2.042 234 L HA -0.224 4.125 4.340 0.015 0.000 0.210 234 L C 2.375 179.290 176.870 0.075 0.000 1.076 234 L CA 1.257 56.152 54.840 0.092 0.000 0.749 234 L CB -0.525 41.630 42.059 0.160 0.000 0.893 234 L HN 0.191 nan 8.230 nan 0.000 0.432 235 I N -0.224 120.237 120.570 -0.182 0.000 2.142 235 I HA -0.320 3.859 4.170 0.015 0.000 0.240 235 I C 2.408 178.533 176.117 0.014 0.000 1.078 235 I CA 1.445 62.533 61.300 -0.354 0.000 1.343 235 I CB -0.253 37.473 38.000 -0.457 0.000 1.046 235 I HN 0.202 nan 8.210 nan 0.000 0.405 236 L N 0.081 121.326 121.223 0.036 0.000 2.201 236 L HA -0.161 4.188 4.340 0.015 0.000 0.212 236 L C 2.698 179.623 176.870 0.090 0.000 1.105 236 L CA 0.942 55.833 54.840 0.085 0.000 0.775 236 L CB -0.645 41.455 42.059 0.069 0.000 0.913 236 L HN 0.249 nan 8.230 nan 0.000 0.440 237 R N 0.518 121.065 120.500 0.078 0.000 2.091 237 R HA -0.218 4.131 4.340 0.015 0.000 0.238 237 R C 2.286 178.639 176.300 0.089 0.000 1.136 237 R CA 1.556 57.697 56.100 0.069 0.000 0.959 237 R CB -0.145 30.186 30.300 0.051 0.000 0.856 237 R HN 0.211 nan 8.270 nan 0.000 0.437 238 L N 0.215 121.520 121.223 0.136 0.000 2.034 238 L HA -0.062 4.287 4.340 0.015 0.000 0.203 238 L C 2.080 179.107 176.870 0.262 0.000 1.074 238 L CA 1.651 56.578 54.840 0.146 0.000 0.748 238 L CB -0.198 41.974 42.059 0.188 0.000 0.905 238 L HN 0.174 nan 8.230 nan 0.000 0.439 239 V N -2.132 117.965 119.914 0.303 0.000 3.608 239 V HA 0.525 4.654 4.120 0.015 0.000 0.269 239 V C 0.943 177.170 176.094 0.222 0.000 1.245 239 V CA 0.162 62.667 62.300 0.341 0.000 1.138 239 V CB -1.291 30.774 31.823 0.403 0.000 0.841 239 V HN 0.686 nan 8.190 nan 0.000 0.451 240 G N 1.012 109.912 108.800 0.167 0.000 2.712 240 G HA2 -0.052 3.917 3.960 0.015 0.000 0.686 240 G HA3 -0.052 3.917 3.960 0.015 0.000 0.686 240 G C -0.252 174.705 174.900 0.095 0.000 1.321 240 G CA -0.321 44.846 45.100 0.111 0.000 0.813 240 G HN 1.290 nan 8.290 nan 0.000 0.599 241 T N 0.656 115.243 114.554 0.056 0.000 2.860 241 T HA 0.629 4.988 4.350 0.015 0.000 0.299 241 T C -1.587 173.124 174.700 0.019 0.000 1.045 241 T CA -0.417 61.701 62.100 0.030 0.000 1.071 241 T CB 1.420 70.285 68.868 -0.005 0.000 0.985 241 T HN 0.706 nan 8.240 nan 0.000 0.537 242 P HA 0.348 nan 4.420 nan 0.000 0.274 242 P C 0.408 177.682 177.300 -0.043 0.000 1.231 242 P CA -0.309 62.771 63.100 -0.033 0.000 0.790 242 P CB 0.477 32.107 31.700 -0.117 0.000 0.951 243 G N 0.164 108.947 108.800 -0.029 0.000 2.557 243 G HA2 0.390 4.359 3.960 0.015 0.000 0.292 243 G HA3 0.390 4.359 3.960 0.015 0.000 0.292 243 G C 1.107 175.979 174.900 -0.047 0.000 1.237 243 G CA -0.090 44.993 45.100 -0.029 0.000 0.978 243 G HN 0.470 nan 8.290 nan 0.000 0.498 244 A N -0.902 121.895 122.820 -0.039 0.000 1.908 244 A HA -0.089 4.240 4.320 0.015 0.000 0.218 244 A C 2.040 179.598 177.584 -0.042 0.000 1.181 244 A CA 2.211 54.222 52.037 -0.044 0.000 0.627 244 A CB -0.652 18.329 19.000 -0.031 0.000 0.818 244 A HN 0.772 nan 8.150 nan 0.000 0.445 245 E N -0.911 119.272 120.200 -0.028 0.000 2.049 245 E HA -0.232 4.127 4.350 0.015 0.000 0.198 245 E C 1.918 178.502 176.600 -0.027 0.000 1.007 245 E CA 1.550 57.938 56.400 -0.019 0.000 0.809 245 E CB -0.191 29.506 29.700 -0.005 0.000 0.749 245 E HN 0.477 nan 8.360 nan 0.000 0.450 246 L N 0.781 121.982 121.223 -0.036 0.000 2.072 246 L HA -0.101 4.248 4.340 0.015 0.000 0.205 246 L C 2.123 178.924 176.870 -0.115 0.000 1.079 246 L CA 1.309 56.118 54.840 -0.053 0.000 0.752 246 L CB -0.453 41.580 42.059 -0.044 0.000 0.906 246 L HN 0.199 nan 8.230 nan 0.000 0.436 247 L N -0.421 120.719 121.223 -0.138 0.000 2.013 247 L HA -0.314 4.035 4.340 0.015 0.000 0.212 247 L C 2.635 179.428 176.870 -0.129 0.000 1.073 247 L CA 1.716 56.452 54.840 -0.174 0.000 0.753 247 L CB -0.639 41.334 42.059 -0.143 0.000 0.890 247 L HN 0.277 nan 8.230 nan 0.000 0.432 248 K N 0.095 120.446 120.400 -0.081 0.000 2.113 248 K HA -0.219 4.110 4.320 0.015 0.000 0.208 248 K C 1.990 178.563 176.600 -0.045 0.000 1.047 248 K CA 1.458 57.713 56.287 -0.054 0.000 0.928 248 K CB -0.138 32.342 32.500 -0.034 0.000 0.716 248 K HN 0.371 nan 8.250 nan 0.000 0.446 249 K N 0.535 120.909 120.400 -0.042 0.000 2.366 249 K HA 0.048 4.377 4.320 0.015 0.000 0.198 249 K C 0.630 177.223 176.600 -0.011 0.000 1.044 249 K CA 0.319 56.599 56.287 -0.012 0.000 0.973 249 K CB 0.092 32.598 32.500 0.011 0.000 0.767 249 K HN 0.112 nan 8.250 nan 0.000 0.475 250 I N 2.706 123.227 120.570 -0.082 0.000 2.372 250 I HA -0.080 4.099 4.170 0.015 0.000 0.298 250 I C 1.264 177.355 176.117 -0.043 0.000 1.137 250 I CA -0.163 61.076 61.300 -0.101 0.000 1.314 250 I CB 0.653 38.443 38.000 -0.349 0.000 1.444 250 I HN 0.145 nan 8.210 nan 0.000 0.541 251 S N 2.167 117.879 115.700 0.020 0.000 2.428 251 S HA -0.108 4.371 4.470 0.015 0.000 0.230 251 S C 1.250 175.865 174.600 0.024 0.000 1.014 251 S CA 0.023 58.236 58.200 0.021 0.000 0.957 251 S CB -0.089 63.134 63.200 0.039 0.000 0.784 251 S HN 0.591 nan 8.310 nan 0.000 0.499 252 S N 2.080 117.808 115.700 0.047 0.000 2.437 252 S HA 0.091 4.570 4.470 0.015 0.000 0.304 252 S C 1.087 175.698 174.600 0.019 0.000 1.167 252 S CA -0.421 57.811 58.200 0.053 0.000 1.106 252 S CB 0.072 63.340 63.200 0.112 0.000 1.099 252 S HN 0.577 nan 8.310 nan 0.000 0.524 253 E N 3.788 123.994 120.200 0.011 0.000 2.097 253 E HA -0.174 4.185 4.350 0.015 0.000 0.196 253 E C 1.889 178.494 176.600 0.009 0.000 1.000 253 E CA 1.614 58.013 56.400 -0.001 0.000 0.804 253 E CB -0.328 29.373 29.700 0.001 0.000 0.740 253 E HN 0.732 nan 8.360 nan 0.000 0.454 254 S N -0.386 115.331 115.700 0.029 0.000 2.356 254 S HA -0.131 4.348 4.470 0.015 0.000 0.223 254 S C 2.050 176.698 174.600 0.080 0.000 1.032 254 S CA 1.351 59.579 58.200 0.048 0.000 1.005 254 S CB -0.321 62.906 63.200 0.044 0.000 0.867 254 S HN 0.451 nan 8.310 nan 0.000 0.449 255 A N 1.374 124.251 122.820 0.094 0.000 1.972 255 A HA -0.030 4.299 4.320 0.015 0.000 0.219 255 A C 2.198 179.792 177.584 0.016 0.000 1.169 255 A CA 1.550 53.676 52.037 0.149 0.000 0.635 255 A CB -0.637 18.523 19.000 0.268 0.000 0.810 255 A HN 0.621 nan 8.150 nan 0.000 0.446 256 R N 0.039 120.495 120.500 -0.073 0.000 2.073 256 R HA -0.124 4.225 4.340 0.015 0.000 0.229 256 R C 2.235 178.486 176.300 -0.081 0.000 1.120 256 R CA 1.421 57.431 56.100 -0.149 0.000 0.967 256 R CB -0.365 29.855 30.300 -0.133 0.000 0.862 256 R HN 0.731 nan 8.270 nan 0.000 0.436 257 N N -0.193 118.499 118.700 -0.014 0.000 2.120 257 N HA -0.251 4.498 4.740 0.015 0.000 0.188 257 N C 1.773 177.306 175.510 0.038 0.000 1.024 257 N CA 1.358 54.412 53.050 0.008 0.000 0.852 257 N CB -0.203 38.303 38.487 0.031 0.000 1.003 257 N HN 0.276 nan 8.380 nan 0.000 0.424 258 Y N 1.733 122.023 120.300 -0.017 0.000 2.145 258 Y HA -0.100 4.459 4.550 0.015 0.000 0.286 258 Y C 2.417 178.315 175.900 -0.003 0.000 1.145 258 Y CA 1.136 59.239 58.100 0.004 0.000 1.148 258 Y CB -0.469 38.013 38.460 0.036 0.000 0.981 258 Y HN 0.024 nan 8.280 nan 0.000 0.507 259 I N 0.795 121.252 120.570 -0.187 0.000 2.194 259 I HA -0.367 3.812 4.170 0.015 0.000 0.246 259 I C 2.165 178.125 176.117 -0.262 0.000 1.093 259 I CA 1.813 62.950 61.300 -0.271 0.000 1.355 259 I CB -1.264 36.588 38.000 -0.246 0.000 1.046 259 I HN 0.463 nan 8.210 nan 0.000 0.413 260 Q N 0.019 119.706 119.800 -0.188 0.000 2.364 260 Q HA -0.137 4.212 4.340 0.015 0.000 0.207 260 Q C 2.138 178.056 176.000 -0.137 0.000 0.970 260 Q CA 1.551 57.270 55.803 -0.140 0.000 0.888 260 Q CB -0.107 28.572 28.738 -0.098 0.000 0.951 260 Q HN 0.602 nan 8.270 nan 0.000 0.469 261 S N -0.266 115.323 115.700 -0.185 0.000 2.489 261 S HA 0.012 4.491 4.470 0.015 0.000 0.228 261 S C 0.799 175.300 174.600 -0.166 0.000 0.995 261 S CA -0.016 58.093 58.200 -0.151 0.000 0.934 261 S CB -0.100 63.025 63.200 -0.125 0.000 0.771 261 S HN 0.164 nan 8.310 nan 0.000 0.522 262 L N 2.603 123.692 121.223 -0.222 0.000 2.326 262 L HA 0.317 4.666 4.340 0.015 0.000 0.278 262 L C 0.182 176.995 176.870 -0.095 0.000 1.092 262 L CA -0.636 54.103 54.840 -0.168 0.000 0.810 262 L CB 0.856 42.793 42.059 -0.202 0.000 1.153 262 L HN 0.041 nan 8.230 nan 0.000 0.439 263 T N 2.559 117.076 114.554 -0.060 0.000 2.902 263 T HA 0.026 4.385 4.350 0.015 0.000 0.301 263 T C 0.180 174.861 174.700 -0.032 0.000 1.012 263 T CA -0.293 61.784 62.100 -0.037 0.000 1.151 263 T CB 0.200 69.055 68.868 -0.021 0.000 0.946 263 T HN 0.479 nan 8.240 nan 0.000 0.542 264 Q N 2.509 122.293 119.800 -0.027 0.000 2.361 264 Q HA 0.326 4.675 4.340 0.015 0.000 0.276 264 Q C -0.286 175.712 176.000 -0.003 0.000 1.022 264 Q CA 0.462 56.254 55.803 -0.018 0.000 0.898 264 Q CB 0.457 29.185 28.738 -0.017 0.000 1.246 264 Q HN 0.575 nan 8.270 nan 0.000 0.410 265 M N 3.384 122.988 119.600 0.007 0.000 2.386 265 M HA 0.419 4.908 4.480 0.015 0.000 0.293 265 M C -2.449 173.871 176.300 0.034 0.000 1.120 265 M CA -2.085 53.228 55.300 0.020 0.000 0.909 265 M CB 2.587 35.203 32.600 0.027 0.000 1.661 265 M HN 0.407 nan 8.290 nan 0.000 0.452 266 P HA 0.191 nan 4.420 nan 0.000 0.281 266 P C -1.295 176.050 177.300 0.074 0.000 1.249 266 P CA -0.530 62.599 63.100 0.048 0.000 0.810 266 P CB 0.790 32.513 31.700 0.038 0.000 1.008 267 K N 2.605 123.061 120.400 0.093 0.000 2.489 267 K HA 0.058 4.387 4.320 0.015 0.000 0.278 267 K C 0.267 176.956 176.600 0.149 0.000 1.000 267 K CA 0.137 56.511 56.287 0.145 0.000 1.012 267 K CB 0.027 32.606 32.500 0.133 0.000 0.903 267 K HN 0.420 nan 8.250 nan 0.000 0.485 268 M N 2.704 122.421 119.600 0.196 0.000 2.202 268 M HA 0.027 4.516 4.480 0.015 0.000 0.316 268 M C 0.631 177.082 176.300 0.251 0.000 1.138 268 M CA -0.400 54.994 55.300 0.156 0.000 1.151 268 M CB 0.460 33.102 32.600 0.070 0.000 1.422 268 M HN 0.585 nan 8.290 nan 0.000 0.471 269 N N 1.014 119.812 118.700 0.163 0.000 2.405 269 N HA 0.037 4.786 4.740 0.015 0.000 0.260 269 N C -0.020 175.641 175.510 0.252 0.000 1.152 269 N CA 0.215 53.377 53.050 0.186 0.000 0.948 269 N CB 0.350 38.892 38.487 0.091 0.000 1.111 269 N HN 0.438 nan 8.380 nan 0.000 0.485 270 F N 2.447 122.421 119.950 0.040 0.000 2.293 270 F HA -0.010 4.526 4.527 0.015 0.000 0.300 270 F C 2.233 178.107 175.800 0.123 0.000 1.086 270 F CA 0.758 58.821 58.000 0.106 0.000 1.375 270 F CB -0.676 38.440 39.000 0.194 0.000 1.045 270 F HN 0.673 nan 8.300 nan 0.000 0.516 271 A N -0.069 122.898 122.820 0.244 0.000 2.015 271 A HA -0.185 4.144 4.320 0.015 0.000 0.219 271 A C 1.941 179.565 177.584 0.067 0.000 1.163 271 A CA 1.775 53.899 52.037 0.145 0.000 0.646 271 A CB -0.926 18.134 19.000 0.099 0.000 0.806 271 A HN 0.478 nan 8.150 nan 0.000 0.448 272 N N -0.717 118.000 118.700 0.028 0.000 2.446 272 N HA 0.015 4.764 4.740 0.015 0.000 0.179 272 N C 1.287 176.719 175.510 -0.131 0.000 1.054 272 N CA 0.731 53.760 53.050 -0.034 0.000 0.905 272 N CB 0.173 38.646 38.487 -0.024 0.000 0.973 272 N HN 0.276 nan 8.380 nan 0.000 0.448 273 V N 0.014 119.784 119.914 -0.241 0.000 2.379 273 V HA -0.030 4.099 4.120 0.015 0.000 0.243 273 V C 0.246 175.949 176.094 -0.651 0.000 1.035 273 V CA 1.196 63.154 62.300 -0.569 0.000 1.035 273 V CB -0.202 31.046 31.823 -0.957 0.000 0.673 273 V HN 0.176 nan 8.190 nan 0.000 0.457 274 F N 0.496 120.380 119.950 -0.110 0.000 2.578 274 F HA 0.475 5.012 4.527 0.016 0.000 0.314 274 F C 0.310 176.079 175.800 -0.052 0.000 1.225 274 F CA -0.518 57.426 58.000 -0.094 0.000 1.215 274 F CB -0.360 38.580 39.000 -0.099 0.000 1.448 274 F HN -0.037 nan 8.300 nan 0.000 0.548 275 I N 1.778 122.373 120.570 0.042 0.000 2.821 275 I HA 0.046 4.225 4.170 0.015 0.000 0.294 275 I C 1.427 177.572 176.117 0.048 0.000 1.210 275 I CA 1.074 62.392 61.300 0.029 0.000 1.430 275 I CB -0.127 37.868 38.000 -0.009 0.000 1.356 275 I HN 0.786 nan 8.210 nan 0.000 0.563 276 G N 4.089 112.916 108.800 0.046 0.000 2.179 276 G HA2 -0.231 3.738 3.960 0.015 0.000 0.260 276 G HA3 -0.231 3.738 3.960 0.015 0.000 0.260 276 G C 0.411 175.340 174.900 0.047 0.000 0.977 276 G CA -0.038 45.087 45.100 0.040 0.000 0.641 276 G HN 1.026 nan 8.290 nan 0.000 0.533 277 A N 0.082 122.938 122.820 0.061 0.000 2.407 277 A HA 0.561 4.890 4.320 0.015 0.000 0.248 277 A C 0.767 178.367 177.584 0.026 0.000 1.082 277 A CA 0.366 52.427 52.037 0.040 0.000 0.785 277 A CB 0.246 19.261 19.000 0.024 0.000 1.020 277 A HN 0.866 nan 8.150 nan 0.000 0.489 278 N N 2.121 120.838 118.700 0.028 0.000 2.223 278 N HA -0.041 4.708 4.740 0.015 0.000 0.271 278 N C -1.714 173.790 175.510 -0.010 0.000 1.315 278 N CA -0.989 52.085 53.050 0.040 0.000 0.835 278 N CB 0.608 39.171 38.487 0.128 0.000 1.066 278 N HN 0.227 nan 8.380 nan 0.000 0.486 279 P HA -0.134 nan 4.420 nan 0.000 0.218 279 P C 1.438 178.732 177.300 -0.011 0.000 1.146 279 P CA 1.079 64.184 63.100 0.008 0.000 0.813 279 P CB 0.247 31.961 31.700 0.023 0.000 0.778 280 L N -1.471 119.757 121.223 0.007 0.000 2.109 280 L HA -0.112 4.237 4.340 0.015 0.000 0.207 280 L C 2.456 179.191 176.870 -0.225 0.000 1.086 280 L CA 1.344 56.212 54.840 0.047 0.000 0.760 280 L CB -1.087 41.085 42.059 0.189 0.000 0.910 280 L HN -0.036 nan 8.230 nan 0.000 0.437 281 A N -0.120 122.377 122.820 -0.540 0.000 1.877 281 A HA -0.145 4.184 4.320 0.015 0.000 0.216 281 A C 2.341 179.614 177.584 -0.518 0.000 1.186 281 A CA 1.686 53.137 52.037 -0.976 0.000 0.620 281 A CB -0.803 17.691 19.000 -0.843 0.000 0.822 281 A HN 0.168 nan 8.150 nan 0.000 0.443 282 V N 0.549 120.303 119.914 -0.266 0.000 2.287 282 V HA -0.310 3.819 4.120 0.015 0.000 0.248 282 V C 2.350 178.392 176.094 -0.087 0.000 1.053 282 V CA 2.620 64.868 62.300 -0.088 0.000 1.027 282 V CB -0.917 30.937 31.823 0.052 0.000 0.646 282 V HN 0.747 nan 8.190 nan 0.000 0.447 283 D N -0.323 120.022 120.400 -0.091 0.000 2.106 283 D HA -0.221 4.428 4.640 0.015 0.000 0.191 283 D C 1.992 178.206 176.300 -0.144 0.000 0.997 283 D CA 1.659 55.626 54.000 -0.055 0.000 0.834 283 D CB -0.189 40.663 40.800 0.086 0.000 0.956 283 D HN 0.265 nan 8.370 nan 0.000 0.448 284 L N 0.198 121.212 121.223 -0.349 0.000 2.012 284 L HA -0.096 4.253 4.340 0.015 0.000 0.210 284 L C 2.215 178.916 176.870 -0.282 0.000 1.073 284 L CA 1.493 56.020 54.840 -0.522 0.000 0.748 284 L CB -0.603 40.978 42.059 -0.798 0.000 0.891 284 L HN 0.230 nan 8.230 nan 0.000 0.431 285 L N -0.622 120.447 121.223 -0.256 0.000 2.043 285 L HA -0.275 4.074 4.340 0.015 0.000 0.212 285 L C 2.555 179.403 176.870 -0.037 0.000 1.075 285 L CA 1.767 56.533 54.840 -0.123 0.000 0.752 285 L CB -0.646 41.337 42.059 -0.128 0.000 0.891 285 L HN 0.393 nan 8.230 nan 0.000 0.432 286 E N -0.038 120.030 120.200 -0.220 0.000 2.160 286 E HA -0.246 4.113 4.350 0.015 0.000 0.195 286 E C 2.081 178.550 176.600 -0.219 0.000 0.991 286 E CA 1.161 57.262 56.400 -0.499 0.000 0.810 286 E CB -0.021 29.339 29.700 -0.566 0.000 0.742 286 E HN 0.498 nan 8.360 nan 0.000 0.466 287 K N -0.203 120.120 120.400 -0.127 0.000 2.305 287 K HA 0.064 4.393 4.320 0.015 0.000 0.199 287 K C 2.016 178.614 176.600 -0.003 0.000 1.047 287 K CA 0.621 56.880 56.287 -0.046 0.000 0.976 287 K CB 0.141 32.630 32.500 -0.018 0.000 0.765 287 K HN 0.116 nan 8.250 nan 0.000 0.474 288 M N 0.358 119.942 119.600 -0.025 0.000 2.248 288 M HA 0.009 4.498 4.480 0.015 0.000 0.265 288 M C 0.860 177.182 176.300 0.036 0.000 1.079 288 M CA 1.020 56.325 55.300 0.007 0.000 1.150 288 M CB 0.145 32.717 32.600 -0.046 0.000 1.366 288 M HN -0.016 nan 8.290 nan 0.000 0.433 289 L N 1.797 123.012 121.223 -0.015 0.000 2.796 289 L HA 0.205 4.554 4.340 0.015 0.000 0.235 289 L C -0.779 176.238 176.870 0.246 0.000 1.344 289 L CA -0.615 54.182 54.840 -0.072 0.000 1.245 289 L CB -0.425 41.589 42.059 -0.076 0.000 1.556 289 L HN -0.045 nan 8.230 nan 0.000 0.423 290 V N 0.900 121.017 119.914 0.338 0.000 2.427 290 V HA 0.083 4.212 4.120 0.015 0.000 0.286 290 V C 1.044 177.396 176.094 0.429 0.000 1.034 290 V CA -0.513 61.974 62.300 0.312 0.000 0.893 290 V CB 2.285 34.215 31.823 0.179 0.000 0.982 290 V HN 0.376 nan 8.190 nan 0.000 0.452 291 L N 2.914 124.347 121.223 0.351 0.000 2.012 291 L HA -0.032 4.317 4.340 0.015 0.000 0.210 291 L C 1.315 178.300 176.870 0.191 0.000 1.073 291 L CA 1.757 56.750 54.840 0.255 0.000 0.748 291 L CB -0.355 41.838 42.059 0.224 0.000 0.891 291 L HN 0.790 nan 8.230 nan 0.000 0.431 292 D N -1.214 119.285 120.400 0.165 0.000 2.342 292 D HA -0.007 4.642 4.640 0.015 0.000 0.260 292 D C 1.449 177.827 176.300 0.130 0.000 1.278 292 D CA 0.742 54.819 54.000 0.129 0.000 0.910 292 D CB 1.080 41.935 40.800 0.091 0.000 1.079 292 D HN 0.368 nan 8.370 nan 0.000 0.496 293 S N 2.828 118.601 115.700 0.121 0.000 2.419 293 S HA -0.207 4.272 4.470 0.015 0.000 0.233 293 S C 1.287 175.942 174.600 0.092 0.000 1.016 293 S CA 0.749 59.016 58.200 0.110 0.000 0.974 293 S CB 0.014 63.267 63.200 0.088 0.000 0.786 293 S HN 0.416 nan 8.310 nan 0.000 0.492 294 D N 1.883 122.331 120.400 0.079 0.000 2.221 294 D HA -0.016 4.633 4.640 0.015 0.000 0.204 294 D C 1.640 177.979 176.300 0.065 0.000 0.982 294 D CA 1.100 55.138 54.000 0.063 0.000 0.857 294 D CB -0.117 40.715 40.800 0.054 0.000 0.934 294 D HN 0.601 nan 8.370 nan 0.000 0.475 295 K N -0.355 120.091 120.400 0.077 0.000 2.358 295 K HA 0.174 4.503 4.320 0.015 0.000 0.200 295 K C 0.504 177.153 176.600 0.082 0.000 1.030 295 K CA -0.283 56.048 56.287 0.072 0.000 1.097 295 K CB 0.979 33.519 32.500 0.066 0.000 0.862 295 K HN -0.048 nan 8.250 nan 0.000 0.534 296 R N 1.356 121.918 120.500 0.103 0.000 2.643 296 R HA 0.133 4.482 4.340 0.015 0.000 0.270 296 R C 0.268 176.623 176.300 0.091 0.000 1.061 296 R CA -0.157 56.011 56.100 0.113 0.000 1.107 296 R CB 0.492 30.883 30.300 0.151 0.000 0.999 296 R HN 0.099 nan 8.270 nan 0.000 0.460 297 I N 1.731 122.351 120.570 0.083 0.000 2.752 297 I HA -0.065 4.114 4.170 0.015 0.000 0.287 297 I C 0.744 176.915 176.117 0.090 0.000 1.188 297 I CA 0.495 61.843 61.300 0.081 0.000 1.427 297 I CB 0.801 38.845 38.000 0.073 0.000 1.365 297 I HN 0.718 nan 8.210 nan 0.000 0.585 298 T N 3.670 118.278 114.554 0.090 0.000 2.902 298 T HA 0.482 4.841 4.350 0.015 0.000 0.280 298 T C 1.056 175.814 174.700 0.096 0.000 0.992 298 T CA -0.191 61.970 62.100 0.103 0.000 1.015 298 T CB 1.643 70.568 68.868 0.095 0.000 1.044 298 T HN 0.706 nan 8.240 nan 0.000 0.520 299 A N 1.213 124.096 122.820 0.106 0.000 1.908 299 A HA 0.143 4.472 4.320 0.015 0.000 0.218 299 A C 2.652 180.250 177.584 0.024 0.000 1.181 299 A CA 2.021 54.078 52.037 0.033 0.000 0.627 299 A CB -1.603 17.383 19.000 -0.023 0.000 0.818 299 A HN 1.286 nan 8.150 nan 0.000 0.445 300 A N -0.825 122.029 122.820 0.057 0.000 1.902 300 A HA -0.227 4.102 4.320 0.015 0.000 0.217 300 A C 2.131 179.759 177.584 0.074 0.000 1.181 300 A CA 1.819 53.896 52.037 0.068 0.000 0.623 300 A CB -0.594 18.455 19.000 0.081 0.000 0.818 300 A HN 0.648 nan 8.150 nan 0.000 0.443 301 Q N -0.691 119.157 119.800 0.080 0.000 2.079 301 Q HA -0.030 4.319 4.340 0.015 0.000 0.200 301 Q C 2.390 178.458 176.000 0.112 0.000 0.974 301 Q CA 1.446 57.303 55.803 0.089 0.000 0.840 301 Q CB -0.392 28.401 28.738 0.090 0.000 0.898 301 Q HN 0.676 nan 8.270 nan 0.000 0.430 302 A N 0.684 123.575 122.820 0.117 0.000 1.933 302 A HA -0.143 4.186 4.320 0.015 0.000 0.218 302 A C 2.026 179.753 177.584 0.239 0.000 1.175 302 A CA 0.973 53.124 52.037 0.190 0.000 0.628 302 A CB -0.645 18.442 19.000 0.145 0.000 0.814 302 A HN 0.312 nan 8.150 nan 0.000 0.444 303 L N -0.962 120.294 121.223 0.055 0.000 2.127 303 L HA -0.203 4.146 4.340 0.015 0.000 0.211 303 L C 2.728 179.467 176.870 -0.218 0.000 1.089 303 L CA 1.031 55.859 54.840 -0.021 0.000 0.757 303 L CB -0.315 41.751 42.059 0.011 0.000 0.899 303 L HN 0.446 nan 8.230 nan 0.000 0.434 304 A N -2.374 120.318 122.820 -0.214 0.000 2.251 304 A HA -0.053 4.276 4.320 0.015 0.000 0.209 304 A C 0.945 178.516 177.584 -0.021 0.000 1.187 304 A CA -0.116 51.717 52.037 -0.340 0.000 0.823 304 A CB -0.593 18.356 19.000 -0.086 0.000 0.846 304 A HN 0.318 nan 8.150 nan 0.000 0.486 305 H N 0.058 119.176 119.070 0.081 0.000 2.815 305 H HA 0.304 4.869 4.556 0.014 0.000 0.350 305 H C 1.465 176.854 175.328 0.101 0.000 1.080 305 H CA 0.438 56.553 56.048 0.112 0.000 1.433 305 H CB 1.199 31.056 29.762 0.158 0.000 1.432 305 H HN 0.166 nan 8.280 nan 0.000 0.592 306 A N 5.194 127.861 122.820 -0.255 0.000 1.986 306 A HA -0.284 4.045 4.320 0.015 0.000 0.220 306 A C 2.015 179.648 177.584 0.083 0.000 1.171 306 A CA 1.571 53.561 52.037 -0.078 0.000 0.640 306 A CB -1.022 17.876 19.000 -0.169 0.000 0.811 306 A HN 0.868 nan 8.150 nan 0.000 0.451 307 Y N -0.377 119.962 120.300 0.065 0.000 2.241 307 Y HA -0.216 4.342 4.550 0.015 0.000 0.286 307 Y C 1.072 176.782 175.900 -0.317 0.000 1.166 307 Y CA 1.486 59.465 58.100 -0.203 0.000 1.203 307 Y CB -0.435 37.750 38.460 -0.458 0.000 0.977 307 Y HN 0.341 nan 8.280 nan 0.000 0.529 308 F N -1.081 118.970 119.950 0.168 0.000 2.668 308 F HA 0.356 4.892 4.527 0.016 0.000 0.297 308 F C 1.923 177.767 175.800 0.072 0.000 1.124 308 F CA 0.099 58.164 58.000 0.109 0.000 1.353 308 F CB -0.520 38.639 39.000 0.265 0.000 0.992 308 F HN 0.043 nan 8.300 nan 0.000 0.524 309 A N 0.966 123.858 122.820 0.119 0.000 1.927 309 A HA -0.301 4.028 4.320 0.015 0.000 0.220 309 A C 2.314 179.887 177.584 -0.018 0.000 1.185 309 A CA 2.267 54.346 52.037 0.071 0.000 0.639 309 A CB -0.670 18.337 19.000 0.011 0.000 0.820 309 A HN 0.622 nan 8.150 nan 0.000 0.451 310 Q N -2.754 116.951 119.800 -0.159 0.000 2.435 310 Q HA -0.038 4.311 4.340 0.015 0.000 0.207 310 Q C 1.239 176.891 176.000 -0.579 0.000 0.956 310 Q CA 1.404 56.973 55.803 -0.391 0.000 0.917 310 Q CB -0.321 28.094 28.738 -0.538 0.000 0.997 310 Q HN 0.773 nan 8.270 nan 0.000 0.497 311 Y N -0.572 119.627 120.300 -0.168 0.000 2.483 311 Y HA 0.192 4.750 4.550 0.014 0.000 0.258 311 Y C 0.812 176.469 175.900 -0.404 0.000 1.083 311 Y CA -0.595 57.251 58.100 -0.424 0.000 1.283 311 Y CB 0.374 38.329 38.460 -0.841 0.000 1.178 311 Y HN 0.233 nan 8.280 nan 0.000 0.515 312 H N 1.778 120.804 119.070 -0.073 0.000 2.886 312 H HA 0.072 4.638 4.556 0.016 0.000 0.329 312 H C -1.020 174.375 175.328 0.112 0.000 1.044 312 H CA 0.575 56.705 56.048 0.138 0.000 1.456 312 H CB 0.669 30.566 29.762 0.225 0.000 1.464 312 H HN 0.155 nan 8.280 nan 0.000 0.573 313 D N 6.904 127.186 120.400 -0.196 0.000 2.375 313 D HA 0.180 4.829 4.640 0.015 0.000 0.241 313 D C -2.197 173.974 176.300 -0.215 0.000 1.361 313 D CA -2.054 51.801 54.000 -0.241 0.000 0.995 313 D CB 1.768 42.542 40.800 -0.043 0.000 1.312 313 D HN 0.281 nan 8.370 nan 0.000 0.576 314 P HA -0.000 nan 4.420 nan 0.000 0.225 314 P C 0.373 177.676 177.300 0.004 0.000 1.148 314 P CA 0.687 63.742 63.100 -0.075 0.000 0.779 314 P CB 0.413 32.095 31.700 -0.030 0.000 0.780 315 D N -1.353 119.039 120.400 -0.015 0.000 2.339 315 D HA -0.017 4.632 4.640 0.015 0.000 0.217 315 D C 0.373 176.690 176.300 0.028 0.000 1.050 315 D CA 0.712 54.720 54.000 0.013 0.000 0.856 315 D CB 0.032 40.833 40.800 0.002 0.000 0.922 315 D HN 0.140 nan 8.370 nan 0.000 0.518 316 D N 0.381 120.806 120.400 0.042 0.000 2.760 316 D HA 0.064 4.713 4.640 0.015 0.000 0.314 316 D C -0.696 175.663 176.300 0.099 0.000 1.464 316 D CA -0.090 53.946 54.000 0.060 0.000 0.797 316 D CB 0.184 41.021 40.800 0.062 0.000 1.149 316 D HN -0.093 nan 8.370 nan 0.000 0.455 317 E N 1.611 121.878 120.200 0.111 0.000 3.108 317 E HA 0.245 4.604 4.350 0.015 0.000 0.228 317 E C -2.403 174.297 176.600 0.166 0.000 1.176 317 E CA -1.561 54.925 56.400 0.144 0.000 0.881 317 E CB 1.594 31.383 29.700 0.149 0.000 1.354 317 E HN 0.206 nan 8.360 nan 0.000 0.400 318 P HA 0.051 nan 4.420 nan 0.000 0.274 318 P C 0.123 177.618 177.300 0.325 0.000 1.231 318 P CA -0.370 62.865 63.100 0.225 0.000 0.790 318 P CB 1.144 32.962 31.700 0.195 0.000 0.951 319 V N -1.225 118.831 119.914 0.238 0.000 3.234 319 V HA 0.833 4.962 4.120 0.015 0.000 0.317 319 V C 0.109 176.275 176.094 0.120 0.000 1.081 319 V CA -1.133 61.263 62.300 0.159 0.000 1.037 319 V CB 0.546 32.416 31.823 0.078 0.000 1.148 319 V HN 0.722 nan 8.190 nan 0.000 0.453 320 A N 0.604 123.301 122.820 -0.205 0.000 2.293 320 A HA 0.584 4.913 4.320 0.015 0.000 0.302 320 A C -0.132 177.451 177.584 -0.001 0.000 1.119 320 A CA -0.562 51.281 52.037 -0.323 0.000 0.823 320 A CB 0.083 18.631 19.000 -0.753 0.000 1.097 320 A HN 0.957 nan 8.150 nan 0.000 0.491 321 D N 1.461 121.905 120.400 0.073 0.000 2.419 321 D HA 0.288 4.937 4.640 0.015 0.000 0.236 321 D C -2.238 174.232 176.300 0.283 0.000 1.165 321 D CA -0.420 53.669 54.000 0.149 0.000 0.882 321 D CB -0.040 40.825 40.800 0.108 0.000 1.201 321 D HN 0.221 nan 8.370 nan 0.000 0.443 322 P HA -0.011 nan 4.420 nan 0.000 0.266 322 P C -0.851 176.582 177.300 0.222 0.000 1.195 322 P CA 0.194 63.397 63.100 0.172 0.000 0.768 322 P CB 0.164 31.931 31.700 0.111 0.000 0.838 323 Y N 2.599 122.832 120.300 -0.111 0.000 2.388 323 Y HA 0.260 4.818 4.550 0.013 0.000 0.328 323 Y C -0.326 175.512 175.900 -0.103 0.000 0.963 323 Y CA -1.234 56.678 58.100 -0.313 0.000 1.240 323 Y CB 0.593 38.691 38.460 -0.602 0.000 1.118 323 Y HN 0.259 nan 8.280 nan 0.000 0.484 324 D N 5.246 125.453 120.400 -0.322 0.000 2.338 324 D HA 0.047 4.696 4.640 0.015 0.000 0.255 324 D C -0.080 175.988 176.300 -0.387 0.000 1.237 324 D CA 0.150 54.005 54.000 -0.241 0.000 0.883 324 D CB 0.790 41.544 40.800 -0.076 0.000 1.087 324 D HN 0.835 nan 8.370 nan 0.000 0.485 325 Q N 1.368 120.973 119.800 -0.325 0.000 2.182 325 Q HA 0.135 4.484 4.340 0.015 0.000 0.270 325 Q C 0.739 176.537 176.000 -0.337 0.000 0.861 325 Q CA -0.453 55.139 55.803 -0.352 0.000 1.098 325 Q CB 0.269 28.761 28.738 -0.410 0.000 1.188 325 Q HN 0.244 nan 8.270 nan 0.000 0.464 326 S N 0.363 116.005 115.700 -0.097 0.000 2.469 326 S HA -0.197 4.282 4.470 0.015 0.000 0.238 326 S C 1.559 176.169 174.600 0.016 0.000 0.998 326 S CA 0.751 58.923 58.200 -0.045 0.000 0.957 326 S CB -0.883 62.326 63.200 0.015 0.000 0.764 326 S HN 0.661 nan 8.310 nan 0.000 0.514 327 F N 2.161 122.185 119.950 0.123 0.000 2.269 327 F HA 0.101 4.637 4.527 0.014 0.000 0.301 327 F C 2.054 178.041 175.800 0.311 0.000 1.082 327 F CA 1.000 59.167 58.000 0.279 0.000 1.360 327 F CB -0.699 38.599 39.000 0.498 0.000 1.041 327 F HN 0.054 nan 8.300 nan 0.000 0.512 328 E N 1.083 120.883 120.200 -0.668 0.000 2.160 328 E HA -0.162 4.197 4.350 0.015 0.000 0.195 328 E C 2.006 178.554 176.600 -0.087 0.000 0.991 328 E CA 1.546 57.683 56.400 -0.439 0.000 0.810 328 E CB -0.479 28.908 29.700 -0.521 0.000 0.742 328 E HN 0.624 nan 8.360 nan 0.000 0.466 329 S N -0.097 115.576 115.700 -0.045 0.000 2.582 329 S HA 0.206 4.685 4.470 0.015 0.000 0.234 329 S C 0.612 175.254 174.600 0.071 0.000 0.961 329 S CA -0.484 57.722 58.200 0.010 0.000 0.953 329 S CB 0.303 63.491 63.200 -0.021 0.000 0.800 329 S HN -0.019 nan 8.310 nan 0.000 0.471 330 R N 1.413 122.011 120.500 0.162 0.000 2.460 330 R HA 0.354 4.703 4.340 0.015 0.000 0.303 330 R C -1.556 174.889 176.300 0.241 0.000 0.968 330 R CA -0.449 55.748 56.100 0.163 0.000 0.889 330 R CB 0.642 31.039 30.300 0.161 0.000 1.123 330 R HN 0.183 nan 8.270 nan 0.000 0.455 331 D N 5.791 126.260 120.400 0.116 0.000 2.329 331 D HA 0.323 4.972 4.640 0.015 0.000 0.232 331 D C -0.304 175.992 176.300 -0.006 0.000 1.088 331 D CA -0.105 53.975 54.000 0.134 0.000 0.835 331 D CB 1.508 42.360 40.800 0.086 0.000 1.078 331 D HN 0.343 nan 8.370 nan 0.000 0.495 332 L N 1.047 122.257 121.223 -0.021 0.000 2.341 332 L HA 0.508 4.857 4.340 0.015 0.000 0.254 332 L C 0.019 176.829 176.870 -0.100 0.000 1.040 332 L CA -1.077 53.565 54.840 -0.331 0.000 0.837 332 L CB 1.710 43.099 42.059 -1.117 0.000 1.425 332 L HN 0.043 nan 8.230 nan 0.000 0.414 333 L N 0.632 121.770 121.223 -0.142 0.000 2.454 333 L HA 0.321 4.670 4.340 0.015 0.000 0.256 333 L C 1.260 178.190 176.870 0.100 0.000 1.136 333 L CA -0.377 54.468 54.840 0.008 0.000 0.804 333 L CB 0.782 42.822 42.059 -0.031 0.000 1.181 333 L HN 0.555 nan 8.230 nan 0.000 0.469 334 I N 0.247 120.916 120.570 0.164 0.000 2.127 334 I HA -0.286 3.893 4.170 0.015 0.000 0.241 334 I C 1.716 177.896 176.117 0.105 0.000 1.075 334 I CA 1.395 62.824 61.300 0.215 0.000 1.334 334 I CB -0.215 37.875 38.000 0.150 0.000 1.040 334 I HN 0.729 nan 8.210 nan 0.000 0.405 335 D N 0.593 120.994 120.400 0.003 0.000 2.182 335 D HA -0.168 4.481 4.640 0.015 0.000 0.201 335 D C 2.128 178.375 176.300 -0.088 0.000 0.986 335 D CA 1.110 55.069 54.000 -0.067 0.000 0.847 335 D CB -0.129 40.629 40.800 -0.070 0.000 0.942 335 D HN 0.458 nan 8.370 nan 0.000 0.467 336 E N -0.765 119.364 120.200 -0.118 0.000 2.072 336 E HA -0.114 4.245 4.350 0.015 0.000 0.190 336 E C 2.101 178.556 176.600 -0.241 0.000 0.982 336 E CA 0.495 56.760 56.400 -0.225 0.000 0.803 336 E CB -0.168 29.327 29.700 -0.342 0.000 0.755 336 E HN 0.416 nan 8.360 nan 0.000 0.453 337 W N 1.750 122.999 121.300 -0.086 0.000 2.363 337 W HA -0.115 4.553 4.660 0.014 0.000 0.296 337 W C 2.460 178.961 176.519 -0.031 0.000 1.212 337 W CA 0.585 57.874 57.345 -0.094 0.000 1.260 337 W CB 0.085 29.563 29.460 0.030 0.000 1.131 337 W HN -0.006 nan 8.180 nan 0.000 0.530 338 K N 0.108 120.584 120.400 0.126 0.000 2.057 338 K HA -0.185 4.144 4.320 0.015 0.000 0.206 338 K C 2.334 178.957 176.600 0.039 0.000 1.050 338 K CA 1.602 57.789 56.287 -0.166 0.000 0.935 338 K CB -0.428 31.727 32.500 -0.574 0.000 0.715 338 K HN -0.016 nan 8.250 nan 0.000 0.439 339 S N 0.684 116.382 115.700 -0.002 0.000 2.368 339 S HA -0.065 4.414 4.470 0.015 0.000 0.224 339 S C 1.949 176.591 174.600 0.070 0.000 1.029 339 S CA 0.853 59.071 58.200 0.030 0.000 0.988 339 S CB -0.216 62.962 63.200 -0.036 0.000 0.838 339 S HN 0.319 nan 8.310 nan 0.000 0.462 340 L N 0.794 122.016 121.223 -0.001 0.000 2.012 340 L HA -0.125 4.224 4.340 0.015 0.000 0.210 340 L C 2.805 179.812 176.870 0.228 0.000 1.073 340 L CA 1.748 56.578 54.840 -0.017 0.000 0.748 340 L CB -1.216 40.594 42.059 -0.416 0.000 0.891 340 L HN 0.341 nan 8.230 nan 0.000 0.431 341 T N -1.373 113.396 114.554 0.358 0.000 2.684 341 T HA -0.270 4.089 4.350 0.015 0.000 0.267 341 T C 1.710 176.592 174.700 0.304 0.000 1.036 341 T CA 1.567 63.974 62.100 0.512 0.000 1.148 341 T CB -0.431 68.873 68.868 0.726 0.000 0.863 341 T HN 0.282 nan 8.240 nan 0.000 0.436 342 Y N 2.353 122.658 120.300 0.009 0.000 2.165 342 Y HA -0.192 4.368 4.550 0.016 0.000 0.286 342 Y C 2.067 177.850 175.900 -0.195 0.000 1.155 342 Y CA 1.401 59.240 58.100 -0.436 0.000 1.164 342 Y CB -0.549 37.566 38.460 -0.575 0.000 0.978 342 Y HN 0.148 nan 8.280 nan 0.000 0.513 343 D N 0.024 120.386 120.400 -0.064 0.000 2.133 343 D HA -0.182 4.467 4.640 0.015 0.000 0.195 343 D C 2.028 178.290 176.300 -0.064 0.000 0.997 343 D CA 1.639 55.591 54.000 -0.080 0.000 0.840 343 D CB -0.177 40.640 40.800 0.029 0.000 0.947 343 D HN 0.460 nan 8.370 nan 0.000 0.452 344 E N 0.235 120.455 120.200 0.032 0.000 2.150 344 E HA -0.069 4.290 4.350 0.015 0.000 0.193 344 E C 2.429 179.051 176.600 0.038 0.000 0.985 344 E CA 0.203 56.643 56.400 0.066 0.000 0.814 344 E CB -0.095 29.673 29.700 0.113 0.000 0.752 344 E HN 0.184 nan 8.360 nan 0.000 0.466 345 V N 1.834 121.721 119.914 -0.045 0.000 2.307 345 V HA -0.226 3.903 4.120 0.015 0.000 0.245 345 V C 2.336 178.390 176.094 -0.066 0.000 1.045 345 V CA 1.181 63.445 62.300 -0.060 0.000 1.024 345 V CB -0.368 31.384 31.823 -0.119 0.000 0.651 345 V HN 0.199 nan 8.190 nan 0.000 0.449 346 I N 1.371 121.791 120.570 -0.250 0.000 2.361 346 I HA -0.141 4.038 4.170 0.015 0.000 0.251 346 I C 2.461 178.546 176.117 -0.053 0.000 1.133 346 I CA 2.108 63.279 61.300 -0.216 0.000 1.413 346 I CB -1.427 36.326 38.000 -0.411 0.000 1.073 346 I HN 0.541 nan 8.210 nan 0.000 0.424 347 S N -0.128 115.562 115.700 -0.017 0.000 2.593 347 S HA -0.003 4.476 4.470 0.015 0.000 0.217 347 S C 0.722 175.366 174.600 0.073 0.000 0.966 347 S CA -0.463 57.750 58.200 0.022 0.000 0.914 347 S CB -0.901 62.310 63.200 0.019 0.000 0.776 347 S HN 0.227 nan 8.310 nan 0.000 0.523 348 F N 2.812 122.754 119.950 -0.015 0.000 2.572 348 F HA 0.425 4.962 4.527 0.016 0.000 0.370 348 F C -0.398 175.412 175.800 0.016 0.000 1.103 348 F CA -0.323 57.683 58.000 0.010 0.000 1.286 348 F CB 0.676 39.691 39.000 0.026 0.000 1.105 348 F HN -0.077 nan 8.300 nan 0.000 0.583 349 V N 8.259 127.630 119.914 -0.905 0.000 2.407 349 V HA 0.327 4.456 4.120 0.015 0.000 0.291 349 V C -1.962 173.498 176.094 -1.057 0.000 1.018 349 V CA -1.690 60.192 62.300 -0.696 0.000 0.842 349 V CB 1.358 32.981 31.823 -0.334 0.000 0.996 349 V HN 0.693 nan 8.190 nan 0.000 0.426 350 P HA 0.229 nan 4.420 nan 0.000 0.269 350 P C -2.511 174.682 177.300 -0.179 0.000 1.215 350 P CA -0.955 61.975 63.100 -0.284 0.000 0.780 350 P CB -0.147 31.569 31.700 0.027 0.000 0.898 351 P HA 0.245 nan 4.420 nan 0.000 0.272 351 P C -2.331 174.961 177.300 -0.014 0.000 1.230 351 P CA -0.971 62.114 63.100 -0.026 0.000 0.788 351 P CB -1.006 30.715 31.700 0.036 0.000 0.949 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726