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 2x1l_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEPFYITTAI AYPNGVPHIG HAYEYIATDA IARFKRLDGY DVRYLTGTDV DATA SEQUENCE HGQKMAETAA KEGIPAAELA RRNSDVFQRL QEKLNISFDR FIRTSDADHY DATA SEQUENCE EASKAIWKRM ADAGDIYLDA YXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXTEE QTYFFRLSAY TDRLLALYEE HPEFIGPDAR RNEIVSFVSG DATA SEQUENCE GLKDLSISRT TFDWGVPVPD HPDHVMYVWV DALTNYLTGV GFPDTESESF DATA SEQUENCE RRYWPADLHM IGKDIIRFHT VYWPAFLMSA GLPLPKRIFA HGWLLNRGEK DATA SEQUENCE MSKSIGNVVD PVNLVDTFGL DQVRYFLLRE VPFGQDGSYN EDAIIGRVNA DATA SEQUENCE DLANELGNLA QRSLSMVAKN LGAAVPDPGE FTDEDTALLA AADALLERVR DATA SEQUENCE EHFDVPAMHL ALEAIWSVLG AANRYFSAQE PWVLRKSDAA EDQQRFRTVL DATA SEQUENCE YTTLEVVRIA SLLLQPVMPE STAKLLDLLG QPTDERDFSA IANRIKPGTS DATA SEQUENCE LPAPSGIFPR YQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 2 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 E N 2.859 123.007 120.200 -0.087 0.000 2.384 3 E HA 0.367 4.724 4.350 0.012 0.000 0.266 3 E C -2.496 174.240 176.600 0.227 0.000 1.012 3 E CA -1.278 55.151 56.400 0.047 0.000 0.901 3 E CB 0.592 30.324 29.700 0.054 0.000 0.967 3 E HN 0.263 nan 8.360 nan 0.000 0.435 4 P HA 0.126 nan 4.420 nan 0.000 0.271 4 P C -1.230 176.361 177.300 0.485 0.000 1.218 4 P CA 0.122 63.410 63.100 0.314 0.000 0.780 4 P CB 0.306 32.069 31.700 0.104 0.000 0.901 5 F N 3.521 123.690 119.950 0.365 0.000 2.671 5 F HA 0.418 4.953 4.527 0.012 0.000 0.332 5 F C -1.785 174.185 175.800 0.283 0.000 1.189 5 F CA -0.896 57.248 58.000 0.239 0.000 0.988 5 F CB 0.948 40.003 39.000 0.092 0.000 1.258 5 F HN 0.176 nan 8.300 nan 0.000 0.471 6 Y N 8.279 128.339 120.300 -0.400 0.000 2.334 6 Y HA 0.663 5.220 4.550 0.012 0.000 0.336 6 Y C -1.458 174.113 175.900 -0.549 0.000 0.960 6 Y CA -1.797 56.118 58.100 -0.309 0.000 1.164 6 Y CB 0.988 39.401 38.460 -0.077 0.000 1.155 6 Y HN 0.646 nan 8.280 nan 0.000 0.478 7 I N 6.169 126.445 120.570 -0.490 0.000 2.569 7 I HA 0.641 4.818 4.170 0.012 0.000 0.296 7 I C -0.861 175.047 176.117 -0.349 0.000 1.028 7 I CA -0.344 60.645 61.300 -0.518 0.000 1.082 7 I CB 2.032 39.854 38.000 -0.296 0.000 1.264 7 I HN 0.760 nan 8.210 nan 0.000 0.429 8 T N 1.532 115.921 114.554 -0.276 0.000 2.896 8 T HA 0.668 5.025 4.350 0.012 0.000 0.297 8 T C -0.336 174.424 174.700 0.100 0.000 1.108 8 T CA -0.533 61.557 62.100 -0.017 0.000 1.004 8 T CB 1.747 70.588 68.868 -0.045 0.000 1.159 8 T HN 0.676 nan 8.240 nan 0.000 0.499 9 T N -0.807 113.890 114.554 0.239 0.000 2.950 9 T HA 0.777 5.134 4.350 0.012 0.000 0.288 9 T C 0.480 175.333 174.700 0.255 0.000 1.035 9 T CA -0.601 61.651 62.100 0.252 0.000 1.028 9 T CB 0.986 70.076 68.868 0.371 0.000 1.109 9 T HN 1.211 nan 8.240 nan 0.000 0.514 10 A N 1.780 124.720 122.820 0.199 0.000 2.498 10 A HA 0.525 4.852 4.320 0.012 0.000 0.239 10 A C 0.731 178.336 177.584 0.036 0.000 1.068 10 A CA -0.790 51.334 52.037 0.145 0.000 0.766 10 A CB -0.754 18.306 19.000 0.099 0.000 1.003 10 A HN 1.012 nan 8.150 nan 0.000 0.497 11 I N 0.505 120.975 120.570 -0.165 0.000 2.325 11 I HA 0.615 4.793 4.170 0.012 0.000 0.291 11 I C 0.506 176.362 176.117 -0.434 0.000 1.019 11 I CA -0.577 60.520 61.300 -0.337 0.000 1.302 11 I CB 1.080 38.791 38.000 -0.482 0.000 1.401 11 I HN 0.592 nan 8.210 nan 0.000 0.485 12 A N 6.098 128.681 122.820 -0.395 0.000 2.425 12 A HA 0.353 4.680 4.320 0.012 0.000 0.249 12 A C -0.581 176.665 177.584 -0.563 0.000 1.084 12 A CA -0.255 51.517 52.037 -0.442 0.000 0.781 12 A CB -0.035 18.640 19.000 -0.542 0.000 1.019 12 A HN 0.732 nan 8.150 nan 0.000 0.490 13 Y N 2.637 122.758 120.300 -0.299 0.000 2.496 13 Y HA 0.231 4.788 4.550 0.012 0.000 0.334 13 Y C -1.352 174.374 175.900 -0.290 0.000 1.080 13 Y CA -1.371 56.577 58.100 -0.254 0.000 1.355 13 Y CB 0.723 39.112 38.460 -0.119 0.000 1.193 13 Y HN 0.522 nan 8.280 nan 0.000 0.523 14 P HA 0.153 nan 4.420 nan 0.000 0.211 14 P C -0.507 176.866 177.300 0.121 0.000 1.833 14 P CA -0.029 63.022 63.100 -0.081 0.000 0.938 14 P CB 0.126 31.756 31.700 -0.116 0.000 1.808 15 N N 0.219 119.005 118.700 0.143 0.000 2.142 15 N HA -0.013 4.734 4.740 0.012 0.000 0.186 15 N C 1.348 176.942 175.510 0.139 0.000 1.023 15 N CA 1.611 54.731 53.050 0.116 0.000 0.852 15 N CB -0.164 38.378 38.487 0.091 0.000 0.998 15 N HN 0.298 nan 8.380 nan 0.000 0.424 16 G N -0.804 108.118 108.800 0.204 0.000 3.243 16 G HA2 0.502 4.470 3.960 0.012 0.000 0.248 16 G HA3 0.502 4.470 3.960 0.012 0.000 0.248 16 G C -0.830 174.176 174.900 0.176 0.000 1.267 16 G CA -0.291 44.913 45.100 0.174 0.000 0.906 16 G HN 0.082 nan 8.290 nan 0.000 0.592 17 V N -0.993 118.976 119.914 0.091 0.000 2.924 17 V HA 0.517 4.644 4.120 0.012 0.000 0.305 17 V C -2.344 173.662 176.094 -0.147 0.000 1.073 17 V CA -1.494 60.779 62.300 -0.045 0.000 1.098 17 V CB 0.589 32.404 31.823 -0.015 0.000 1.000 17 V HN 0.442 nan 8.190 nan 0.000 0.484 18 P HA 0.416 nan 4.420 nan 0.000 0.275 18 P C -1.015 176.229 177.300 -0.094 0.000 1.227 18 P CA 0.205 62.952 63.100 -0.589 0.000 0.781 18 P CB 0.401 31.518 31.700 -0.972 0.000 0.906 19 H N 0.157 119.398 119.070 0.284 0.000 2.960 19 H HA 0.426 4.989 4.556 0.012 0.000 0.302 19 H C 0.883 176.260 175.328 0.082 0.000 1.515 19 H CA -0.875 55.255 56.048 0.136 0.000 1.431 19 H CB -0.388 29.433 29.762 0.099 0.000 1.890 19 H HN 0.155 nan 8.280 nan 0.000 0.762 20 I N 0.574 121.306 120.570 0.270 0.000 2.264 20 I HA -0.064 4.113 4.170 0.012 0.000 0.248 20 I C 2.219 178.370 176.117 0.058 0.000 1.111 20 I CA 2.089 63.458 61.300 0.115 0.000 1.382 20 I CB -0.960 37.083 38.000 0.071 0.000 1.060 20 I HN 0.883 nan 8.210 nan 0.000 0.418 21 G N -1.042 107.813 108.800 0.091 0.000 2.422 21 G HA2 -0.279 3.688 3.960 0.012 0.000 0.218 21 G HA3 -0.279 3.688 3.960 0.012 0.000 0.218 21 G C 1.451 176.225 174.900 -0.210 0.000 1.146 21 G CA 1.239 46.261 45.100 -0.130 0.000 0.769 21 G HN 0.536 nan 8.290 nan 0.000 0.547 22 H N 0.600 119.573 119.070 -0.161 0.000 2.293 22 H HA 0.143 4.706 4.556 0.012 0.000 0.300 22 H C 2.948 177.871 175.328 -0.674 0.000 1.082 22 H CA 1.234 57.013 56.048 -0.449 0.000 1.308 22 H CB -0.052 29.561 29.762 -0.249 0.000 1.375 22 H HN 0.392 nan 8.280 nan 0.000 0.495 23 A N 0.662 123.421 122.820 -0.102 0.000 1.908 23 A HA -0.272 4.056 4.320 0.012 0.000 0.218 23 A C 2.128 179.730 177.584 0.029 0.000 1.181 23 A CA 1.802 53.861 52.037 0.037 0.000 0.627 23 A CB -1.019 18.044 19.000 0.106 0.000 0.818 23 A HN 0.558 nan 8.150 nan 0.000 0.445 24 Y N 0.584 120.786 120.300 -0.163 0.000 2.128 24 Y HA -0.231 4.327 4.550 0.012 0.000 0.284 24 Y C 2.294 178.074 175.900 -0.200 0.000 1.154 24 Y CA 2.180 60.170 58.100 -0.183 0.000 1.149 24 Y CB -0.630 37.680 38.460 -0.249 0.000 0.976 24 Y HN 0.544 nan 8.280 nan 0.000 0.505 25 E N -1.217 118.738 120.200 -0.408 0.000 2.110 25 E HA -0.237 4.120 4.350 0.012 0.000 0.193 25 E C 2.136 178.717 176.600 -0.031 0.000 0.988 25 E CA 1.543 57.723 56.400 -0.366 0.000 0.804 25 E CB -0.498 29.104 29.700 -0.164 0.000 0.745 25 E HN 0.718 nan 8.360 nan 0.000 0.458 26 Y N 0.043 120.397 120.300 0.091 0.000 2.200 26 Y HA -0.142 4.415 4.550 0.012 0.000 0.290 26 Y C 2.358 178.361 175.900 0.171 0.000 1.137 26 Y CA 0.382 58.592 58.100 0.183 0.000 1.163 26 Y CB -0.039 38.548 38.460 0.211 0.000 0.988 26 Y HN 0.052 nan 8.280 nan 0.000 0.518 27 I N 0.113 120.827 120.570 0.240 0.000 2.226 27 I HA -0.310 3.867 4.170 0.012 0.000 0.245 27 I C 2.679 178.827 176.117 0.053 0.000 1.100 27 I CA 1.073 62.469 61.300 0.160 0.000 1.374 27 I CB -0.524 37.554 38.000 0.129 0.000 1.057 27 I HN 0.194 nan 8.210 nan 0.000 0.413 28 A N 0.454 123.218 122.820 -0.093 0.000 1.883 28 A HA -0.214 4.113 4.320 0.012 0.000 0.217 28 A C 2.388 179.866 177.584 -0.176 0.000 1.186 28 A CA 2.560 54.428 52.037 -0.281 0.000 0.624 28 A CB -1.144 17.559 19.000 -0.494 0.000 0.822 28 A HN 0.405 nan 8.150 nan 0.000 0.444 29 T N -0.445 114.092 114.554 -0.029 0.000 2.821 29 T HA -0.120 4.238 4.350 0.012 0.000 0.267 29 T C 1.659 176.309 174.700 -0.084 0.000 1.046 29 T CA 1.543 63.620 62.100 -0.039 0.000 1.139 29 T CB -0.399 68.512 68.868 0.072 0.000 0.871 29 T HN 0.625 nan 8.240 nan 0.000 0.454 30 D N 1.342 121.838 120.400 0.159 0.000 2.117 30 D HA -0.045 4.603 4.640 0.012 0.000 0.197 30 D C 2.232 178.633 176.300 0.168 0.000 0.987 30 D CA 1.198 55.368 54.000 0.282 0.000 0.829 30 D CB -0.319 40.706 40.800 0.374 0.000 0.961 30 D HN 0.339 nan 8.370 nan 0.000 0.460 31 A N 0.014 122.920 122.820 0.144 0.000 1.902 31 A HA -0.125 4.203 4.320 0.012 0.000 0.217 31 A C 2.402 180.174 177.584 0.314 0.000 1.181 31 A CA 1.318 53.493 52.037 0.230 0.000 0.623 31 A CB -0.744 18.379 19.000 0.206 0.000 0.818 31 A HN 0.384 nan 8.150 nan 0.000 0.443 32 I N -0.408 120.273 120.570 0.185 0.000 2.202 32 I HA -0.218 3.959 4.170 0.012 0.000 0.242 32 I C 2.983 179.136 176.117 0.059 0.000 1.091 32 I CA 0.974 62.374 61.300 0.167 0.000 1.368 32 I CB -0.443 37.580 38.000 0.038 0.000 1.058 32 I HN 0.329 nan 8.210 nan 0.000 0.410 33 A N 1.013 123.834 122.820 0.001 0.000 1.908 33 A HA -0.223 4.105 4.320 0.012 0.000 0.218 33 A C 2.420 180.038 177.584 0.057 0.000 1.181 33 A CA 1.673 53.718 52.037 0.013 0.000 0.627 33 A CB -0.627 18.290 19.000 -0.138 0.000 0.818 33 A HN 0.317 nan 8.150 nan 0.000 0.445 34 R N -2.241 118.312 120.500 0.089 0.000 2.092 34 R HA -0.072 4.276 4.340 0.012 0.000 0.231 34 R C 2.002 178.289 176.300 -0.021 0.000 1.119 34 R CA 1.441 57.573 56.100 0.053 0.000 0.970 34 R CB -0.440 29.915 30.300 0.090 0.000 0.864 34 R HN 0.607 nan 8.270 nan 0.000 0.440 35 F N 2.111 121.979 119.950 -0.137 0.000 2.102 35 F HA -0.212 4.322 4.527 0.012 0.000 0.298 35 F C 2.091 177.802 175.800 -0.149 0.000 1.105 35 F CA 1.546 59.431 58.000 -0.191 0.000 1.239 35 F CB 0.124 38.779 39.000 -0.575 0.000 0.991 35 F HN -0.213 nan 8.300 nan 0.000 0.474 36 K N 0.350 120.727 120.400 -0.039 0.000 2.097 36 K HA -0.127 4.201 4.320 0.012 0.000 0.206 36 K C 2.178 178.767 176.600 -0.018 0.000 1.049 36 K CA 1.232 57.404 56.287 -0.192 0.000 0.933 36 K CB -0.474 31.611 32.500 -0.693 0.000 0.717 36 K HN 0.356 nan 8.250 nan 0.000 0.442 37 R N 0.578 121.046 120.500 -0.054 0.000 2.081 37 R HA -0.030 4.317 4.340 0.012 0.000 0.235 37 R C 2.370 178.555 176.300 -0.192 0.000 1.131 37 R CA 1.006 57.077 56.100 -0.049 0.000 0.960 37 R CB -0.327 29.954 30.300 -0.032 0.000 0.856 37 R HN 0.131 nan 8.270 nan 0.000 0.436 38 L N 0.050 121.015 121.223 -0.430 0.000 2.395 38 L HA -0.068 4.279 4.340 0.012 0.000 0.218 38 L C 1.367 177.773 176.870 -0.772 0.000 1.130 38 L CA 0.589 54.933 54.840 -0.826 0.000 0.826 38 L CB -0.065 41.057 42.059 -1.561 0.000 0.941 38 L HN 0.039 nan 8.230 nan 0.000 0.451 39 D N -0.299 119.886 120.400 -0.359 0.000 2.349 39 D HA 0.125 4.772 4.640 0.012 0.000 0.214 39 D C 1.395 177.705 176.300 0.017 0.000 1.063 39 D CA 0.737 54.733 54.000 -0.007 0.000 0.847 39 D CB 0.515 41.403 40.800 0.148 0.000 0.933 39 D HN 0.225 nan 8.370 nan 0.000 0.513 40 G N -0.444 108.332 108.800 -0.039 0.000 2.163 40 G HA2 -0.248 3.720 3.960 0.012 0.000 0.213 40 G HA3 -0.248 3.720 3.960 0.012 0.000 0.213 40 G C -0.138 174.693 174.900 -0.115 0.000 0.991 40 G CA -0.287 44.753 45.100 -0.101 0.000 0.653 40 G HN 0.255 nan 8.290 nan 0.000 0.518 41 Y N 0.748 121.032 120.300 -0.026 0.000 2.307 41 Y HA 0.510 5.067 4.550 0.012 0.000 0.324 41 Y C 0.609 176.564 175.900 0.091 0.000 1.238 41 Y CA -0.476 57.649 58.100 0.042 0.000 1.280 41 Y CB 0.993 39.473 38.460 0.034 0.000 1.248 41 Y HN 0.104 nan 8.280 nan 0.000 0.508 42 D N 1.867 122.449 120.400 0.304 0.000 2.422 42 D HA 0.255 4.903 4.640 0.012 0.000 0.227 42 D C -1.244 175.327 176.300 0.451 0.000 1.190 42 D CA -0.009 54.173 54.000 0.304 0.000 0.905 42 D CB 0.205 41.146 40.800 0.235 0.000 1.034 42 D HN 0.195 nan 8.370 nan 0.000 0.507 43 V N 4.890 125.025 119.914 0.368 0.000 2.439 43 V HA 0.420 4.547 4.120 0.012 0.000 0.282 43 V C 0.464 176.684 176.094 0.211 0.000 1.039 43 V CA -0.783 61.738 62.300 0.368 0.000 0.913 43 V CB 1.436 33.452 31.823 0.321 0.000 0.983 43 V HN 0.436 nan 8.190 nan 0.000 0.460 44 R N 3.427 123.967 120.500 0.067 0.000 2.387 44 R HA 0.436 4.784 4.340 0.012 0.000 0.314 44 R C -1.761 174.717 176.300 0.297 0.000 0.958 44 R CA -0.598 55.458 56.100 -0.073 0.000 0.846 44 R CB 1.029 30.848 30.300 -0.801 0.000 1.147 44 R HN 0.650 nan 8.270 nan 0.000 0.447 45 Y N 5.936 126.338 120.300 0.169 0.000 2.338 45 Y HA 0.405 4.962 4.550 0.012 0.000 0.328 45 Y C -1.790 174.249 175.900 0.232 0.000 0.965 45 Y CA -1.556 56.668 58.100 0.208 0.000 1.208 45 Y CB 0.999 39.583 38.460 0.206 0.000 1.132 45 Y HN 0.570 nan 8.280 nan 0.000 0.469 46 L N 5.486 127.056 121.223 0.580 0.000 2.317 46 L HA 0.787 5.134 4.340 0.012 0.000 0.281 46 L C -0.326 176.669 176.870 0.209 0.000 1.024 46 L CA 0.154 55.193 54.840 0.331 0.000 0.810 46 L CB 1.998 44.295 42.059 0.397 0.000 1.240 46 L HN 0.734 nan 8.230 nan 0.000 0.427 47 T N 2.287 116.776 114.554 -0.108 0.000 2.731 47 T HA 0.905 5.263 4.350 0.012 0.000 0.300 47 T C -0.537 173.708 174.700 -0.757 0.000 1.283 47 T CA 0.044 61.956 62.100 -0.314 0.000 1.005 47 T CB 1.394 70.033 68.868 -0.382 0.000 1.420 47 T HN 1.071 nan 8.240 nan 0.000 0.503 48 G N 0.657 108.859 108.800 -0.997 0.000 2.491 48 G HA2 0.428 4.396 3.960 0.012 0.000 0.183 48 G HA3 0.428 4.396 3.960 0.012 0.000 0.183 48 G C -0.810 173.498 174.900 -0.986 0.000 1.221 48 G CA 0.296 44.400 45.100 -1.661 0.000 0.996 48 G HN 1.399 nan 8.290 nan 0.000 0.474 49 T N -1.760 112.334 114.554 -0.766 0.000 2.906 49 T HA 0.629 4.986 4.350 0.012 0.000 0.295 49 T C -1.836 172.560 174.700 -0.507 0.000 1.061 49 T CA -0.408 61.365 62.100 -0.545 0.000 1.000 49 T CB 2.598 71.245 68.868 -0.368 0.000 1.103 49 T HN 0.541 nan 8.240 nan 0.000 0.486 50 D N 1.893 121.989 120.400 -0.508 0.000 2.472 50 D HA 0.311 4.959 4.640 0.012 0.000 0.234 50 D C 1.265 177.381 176.300 -0.306 0.000 1.088 50 D CA -0.792 52.903 54.000 -0.509 0.000 0.882 50 D CB 1.017 41.370 40.800 -0.745 0.000 1.037 50 D HN 0.485 nan 8.370 nan 0.000 0.520 51 V N 1.360 121.057 119.914 -0.363 0.000 3.235 51 V HA 0.215 4.342 4.120 0.012 0.000 0.259 51 V C 0.683 176.701 176.094 -0.127 0.000 1.133 51 V CA 0.718 62.891 62.300 -0.213 0.000 1.128 51 V CB -0.916 30.787 31.823 -0.201 0.000 0.757 51 V HN 0.367 nan 8.190 nan 0.000 0.469 52 H N 0.786 119.722 119.070 -0.224 0.000 2.437 52 H HA 0.728 5.292 4.556 0.012 0.000 0.338 52 H C 0.756 176.017 175.328 -0.112 0.000 1.495 52 H CA 0.403 56.135 56.048 -0.527 0.000 1.453 52 H CB 0.710 30.056 29.762 -0.693 0.000 1.707 52 H HN 0.631 nan 8.280 nan 0.000 0.655 53 G N -0.582 108.300 108.800 0.137 0.000 2.587 53 G HA2 -0.207 3.761 3.960 0.012 0.000 0.686 53 G HA3 -0.207 3.761 3.960 0.012 0.000 0.686 53 G C 0.249 175.164 174.900 0.024 0.000 1.236 53 G CA -0.041 45.151 45.100 0.152 0.000 0.820 53 G HN 0.639 nan 8.290 nan 0.000 0.645 54 Q N -0.196 119.376 119.800 -0.381 0.000 2.124 54 Q HA -0.049 4.298 4.340 0.012 0.000 0.202 54 Q C 2.438 178.226 176.000 -0.354 0.000 0.977 54 Q CA 1.818 57.127 55.803 -0.823 0.000 0.850 54 Q CB -0.147 28.142 28.738 -0.749 0.000 0.901 54 Q HN 0.640 nan 8.270 nan 0.000 0.429 55 K N -0.473 119.782 120.400 -0.242 0.000 2.155 55 K HA -0.069 4.258 4.320 0.012 0.000 0.203 55 K C 2.088 178.608 176.600 -0.134 0.000 1.052 55 K CA 0.858 57.031 56.287 -0.189 0.000 0.948 55 K CB 0.032 32.393 32.500 -0.232 0.000 0.728 55 K HN 0.271 nan 8.250 nan 0.000 0.448 56 M N 0.392 119.941 119.600 -0.085 0.000 2.175 56 M HA -0.084 4.403 4.480 0.012 0.000 0.264 56 M C 2.338 178.619 176.300 -0.031 0.000 1.063 56 M CA 1.249 56.564 55.300 0.025 0.000 1.119 56 M CB -0.792 31.949 32.600 0.236 0.000 1.377 56 M HN 0.133 nan 8.290 nan 0.000 0.415 57 A N -0.146 122.657 122.820 -0.029 0.000 1.930 57 A HA -0.164 4.163 4.320 0.012 0.000 0.217 57 A C 2.039 179.545 177.584 -0.129 0.000 1.175 57 A CA 1.617 53.571 52.037 -0.138 0.000 0.627 57 A CB -0.592 18.368 19.000 -0.067 0.000 0.815 57 A HN 0.556 nan 8.150 nan 0.000 0.443 58 E N -0.843 119.287 120.200 -0.117 0.000 2.072 58 E HA -0.102 4.255 4.350 0.012 0.000 0.191 58 E C 2.043 178.603 176.600 -0.067 0.000 0.985 58 E CA 1.510 57.857 56.400 -0.088 0.000 0.801 58 E CB -0.235 29.414 29.700 -0.086 0.000 0.750 58 E HN 0.595 nan 8.360 nan 0.000 0.452 59 T N 0.895 115.412 114.554 -0.063 0.000 2.746 59 T HA -0.151 4.207 4.350 0.012 0.000 0.267 59 T C 2.008 176.677 174.700 -0.052 0.000 1.039 59 T CA 1.171 63.247 62.100 -0.040 0.000 1.142 59 T CB -0.211 68.645 68.868 -0.021 0.000 0.866 59 T HN 0.231 nan 8.240 nan 0.000 0.444 60 A N 1.464 124.232 122.820 -0.087 0.000 1.902 60 A HA 0.185 4.513 4.320 0.012 0.000 0.217 60 A C 2.649 180.178 177.584 -0.092 0.000 1.181 60 A CA 1.757 53.727 52.037 -0.111 0.000 0.623 60 A CB -1.080 17.800 19.000 -0.199 0.000 0.818 60 A HN 0.504 nan 8.150 nan 0.000 0.443 61 A N -0.050 122.718 122.820 -0.086 0.000 1.877 61 A HA -0.159 4.168 4.320 0.012 0.000 0.216 61 A C 2.090 179.648 177.584 -0.044 0.000 1.186 61 A CA 1.724 53.723 52.037 -0.063 0.000 0.620 61 A CB -0.438 18.529 19.000 -0.056 0.000 0.822 61 A HN 0.509 nan 8.150 nan 0.000 0.443 62 K N -0.396 119.981 120.400 -0.038 0.000 2.209 62 K HA -0.115 4.213 4.320 0.012 0.000 0.204 62 K C 1.388 177.975 176.600 -0.021 0.000 1.048 62 K CA 1.395 57.667 56.287 -0.024 0.000 0.940 62 K CB -0.082 32.407 32.500 -0.018 0.000 0.729 62 K HN 0.612 nan 8.250 nan 0.000 0.451 63 E N -0.458 119.726 120.200 -0.028 0.000 2.474 63 E HA 0.035 4.393 4.350 0.012 0.000 0.195 63 E C 0.405 176.989 176.600 -0.028 0.000 1.039 63 E CA 0.085 56.471 56.400 -0.023 0.000 0.881 63 E CB 0.607 30.294 29.700 -0.022 0.000 0.970 63 E HN 0.405 nan 8.360 nan 0.000 0.486 64 G N 2.048 110.827 108.800 -0.035 0.000 2.225 64 G HA2 -0.271 3.696 3.960 0.012 0.000 0.264 64 G HA3 -0.271 3.696 3.960 0.012 0.000 0.264 64 G C -0.088 174.785 174.900 -0.044 0.000 1.060 64 G CA 0.226 45.305 45.100 -0.036 0.000 0.833 64 G HN 0.198 nan 8.290 nan 0.000 0.498 65 I N -0.065 120.469 120.570 -0.060 0.000 2.582 65 I HA 0.365 4.543 4.170 0.012 0.000 0.292 65 I C -2.281 173.770 176.117 -0.111 0.000 1.066 65 I CA -2.749 58.508 61.300 -0.071 0.000 1.053 65 I CB 2.568 40.531 38.000 -0.062 0.000 1.241 65 I HN -0.154 nan 8.210 nan 0.000 0.421 66 P HA 0.063 nan 4.420 nan 0.000 0.268 66 P C 0.415 177.546 177.300 -0.282 0.000 1.205 66 P CA -0.025 62.970 63.100 -0.175 0.000 0.771 66 P CB 0.911 32.533 31.700 -0.129 0.000 0.858 67 A N 3.927 126.456 122.820 -0.485 0.000 1.917 67 A HA -0.236 4.092 4.320 0.012 0.000 0.219 67 A C 2.129 179.258 177.584 -0.759 0.000 1.182 67 A CA 2.350 53.886 52.037 -0.835 0.000 0.633 67 A CB -1.627 16.374 19.000 -1.664 0.000 0.819 67 A HN 0.564 nan 8.150 nan 0.000 0.448 68 A N -0.718 121.721 122.820 -0.636 0.000 1.933 68 A HA -0.172 4.155 4.320 0.012 0.000 0.218 68 A C 2.048 179.604 177.584 -0.046 0.000 1.175 68 A CA 1.797 53.745 52.037 -0.148 0.000 0.628 68 A CB -0.465 18.554 19.000 0.032 0.000 0.814 68 A HN 0.703 nan 8.150 nan 0.000 0.444 69 E N -0.578 119.566 120.200 -0.093 0.000 2.046 69 E HA -0.159 4.199 4.350 0.012 0.000 0.190 69 E C 1.943 178.520 176.600 -0.038 0.000 0.982 69 E CA 1.122 57.493 56.400 -0.048 0.000 0.800 69 E CB -0.186 29.482 29.700 -0.054 0.000 0.756 69 E HN 0.466 nan 8.360 nan 0.000 0.449 70 L N 0.915 122.095 121.223 -0.071 0.000 2.042 70 L HA -0.144 4.204 4.340 0.012 0.000 0.210 70 L C 2.314 179.188 176.870 0.007 0.000 1.076 70 L CA 2.107 56.923 54.840 -0.040 0.000 0.749 70 L CB -0.504 41.513 42.059 -0.071 0.000 0.893 70 L HN 0.184 nan 8.230 nan 0.000 0.432 71 A N -0.365 122.468 122.820 0.023 0.000 1.908 71 A HA -0.278 4.050 4.320 0.012 0.000 0.218 71 A C 2.541 180.166 177.584 0.068 0.000 1.181 71 A CA 2.019 54.111 52.037 0.092 0.000 0.627 71 A CB -0.693 18.448 19.000 0.236 0.000 0.818 71 A HN 0.539 nan 8.150 nan 0.000 0.445 72 R N -0.721 119.812 120.500 0.055 0.000 2.066 72 R HA -0.066 4.281 4.340 0.012 0.000 0.232 72 R C 2.426 178.746 176.300 0.034 0.000 1.131 72 R CA 1.290 57.417 56.100 0.044 0.000 0.955 72 R CB -0.246 30.075 30.300 0.034 0.000 0.851 72 R HN 0.483 nan 8.270 nan 0.000 0.432 73 R N 0.007 120.523 120.500 0.027 0.000 2.073 73 R HA -0.024 4.324 4.340 0.012 0.000 0.229 73 R C 1.866 178.193 176.300 0.045 0.000 1.120 73 R CA 1.376 57.489 56.100 0.023 0.000 0.967 73 R CB -0.317 29.989 30.300 0.011 0.000 0.862 73 R HN 0.287 nan 8.270 nan 0.000 0.436 74 N N 0.190 118.932 118.700 0.070 0.000 2.331 74 N HA -0.047 4.700 4.740 0.012 0.000 0.180 74 N C 1.609 177.253 175.510 0.223 0.000 1.019 74 N CA 0.972 54.103 53.050 0.134 0.000 0.881 74 N CB -0.095 38.477 38.487 0.141 0.000 0.972 74 N HN 0.011 nan 8.380 nan 0.000 0.435 75 S N 0.697 116.484 115.700 0.146 0.000 2.383 75 S HA -0.078 4.399 4.470 0.012 0.000 0.227 75 S C 1.106 175.774 174.600 0.112 0.000 1.026 75 S CA 0.854 59.154 58.200 0.167 0.000 0.981 75 S CB -0.175 63.095 63.200 0.117 0.000 0.818 75 S HN 0.309 nan 8.310 nan 0.000 0.472 76 D N 1.319 121.736 120.400 0.029 0.000 2.123 76 D HA -0.084 4.563 4.640 0.012 0.000 0.196 76 D C 2.002 178.268 176.300 -0.056 0.000 0.992 76 D CA 0.809 54.776 54.000 -0.055 0.000 0.833 76 D CB -0.534 40.245 40.800 -0.035 0.000 0.954 76 D HN 0.216 nan 8.370 nan 0.000 0.455 77 V N 0.442 120.361 119.914 0.008 0.000 2.343 77 V HA -0.236 3.891 4.120 0.012 0.000 0.247 77 V C 2.187 178.231 176.094 -0.082 0.000 1.051 77 V CA 1.316 63.591 62.300 -0.042 0.000 1.036 77 V CB -0.639 31.153 31.823 -0.052 0.000 0.654 77 V HN 0.073 nan 8.190 nan 0.000 0.451 78 F N 0.134 120.048 119.950 -0.060 0.000 2.134 78 F HA -0.207 4.327 4.527 0.012 0.000 0.299 78 F C 2.670 178.388 175.800 -0.138 0.000 1.097 78 F CA 2.148 60.134 58.000 -0.023 0.000 1.264 78 F CB -0.395 38.650 39.000 0.076 0.000 1.001 78 F HN 0.115 nan 8.300 nan 0.000 0.479 79 Q N 0.181 119.814 119.800 -0.278 0.000 2.079 79 Q HA -0.172 4.175 4.340 0.012 0.000 0.200 79 Q C 2.330 178.157 176.000 -0.289 0.000 0.974 79 Q CA 1.350 56.683 55.803 -0.783 0.000 0.840 79 Q CB -0.027 27.968 28.738 -1.237 0.000 0.898 79 Q HN 0.313 nan 8.270 nan 0.000 0.430 80 R N -0.054 120.341 120.500 -0.176 0.000 2.120 80 R HA -0.143 4.204 4.340 0.012 0.000 0.234 80 R C 2.362 178.638 176.300 -0.040 0.000 1.123 80 R CA 1.052 57.100 56.100 -0.088 0.000 0.975 80 R CB -0.311 29.945 30.300 -0.074 0.000 0.866 80 R HN 0.273 nan 8.270 nan 0.000 0.446 81 L N 1.378 122.577 121.223 -0.040 0.000 2.017 81 L HA -0.194 4.154 4.340 0.012 0.000 0.208 81 L C 2.084 179.002 176.870 0.079 0.000 1.073 81 L CA 1.796 56.642 54.840 0.011 0.000 0.745 81 L CB -0.384 41.668 42.059 -0.012 0.000 0.894 81 L HN 0.116 nan 8.230 nan 0.000 0.432 82 Q N -0.436 119.416 119.800 0.087 0.000 2.170 82 Q HA -0.238 4.109 4.340 0.012 0.000 0.203 82 Q C 2.071 178.178 176.000 0.180 0.000 0.976 82 Q CA 1.915 57.812 55.803 0.158 0.000 0.858 82 Q CB -0.184 28.634 28.738 0.133 0.000 0.907 82 Q HN 0.692 nan 8.270 nan 0.000 0.433 83 E N 0.918 121.187 120.200 0.116 0.000 2.072 83 E HA -0.164 4.194 4.350 0.012 0.000 0.191 83 E C 1.932 178.555 176.600 0.038 0.000 0.985 83 E CA 0.779 57.211 56.400 0.052 0.000 0.801 83 E CB 0.001 29.708 29.700 0.012 0.000 0.750 83 E HN 0.160 nan 8.360 nan 0.000 0.452 84 K N 0.828 121.254 120.400 0.044 0.000 2.211 84 K HA -0.073 4.254 4.320 0.012 0.000 0.203 84 K C 1.714 178.357 176.600 0.072 0.000 1.050 84 K CA 0.658 56.972 56.287 0.045 0.000 0.945 84 K CB 0.106 32.628 32.500 0.037 0.000 0.732 84 K HN 0.113 nan 8.250 nan 0.000 0.451 85 L N 0.794 122.079 121.223 0.102 0.000 2.599 85 L HA 0.014 4.362 4.340 0.012 0.000 0.230 85 L C 0.326 177.270 176.870 0.124 0.000 1.141 85 L CA -0.134 54.785 54.840 0.132 0.000 0.877 85 L CB -0.463 41.709 42.059 0.188 0.000 1.009 85 L HN 0.317 nan 8.230 nan 0.000 0.447 86 N N 1.004 119.756 118.700 0.087 0.000 2.758 86 N HA -0.189 4.558 4.740 0.012 0.000 0.248 86 N C -0.369 175.183 175.510 0.070 0.000 1.076 86 N CA 0.310 53.394 53.050 0.056 0.000 0.696 86 N CB -0.846 37.678 38.487 0.061 0.000 0.979 86 N HN 0.077 nan 8.380 nan 0.000 0.550 87 I N 0.868 121.491 120.570 0.088 0.000 2.471 87 I HA 0.060 4.238 4.170 0.012 0.000 0.286 87 I C 1.398 177.457 176.117 -0.096 0.000 1.079 87 I CA 0.106 61.483 61.300 0.129 0.000 1.398 87 I CB 0.769 38.929 38.000 0.268 0.000 1.403 87 I HN 0.391 nan 8.210 nan 0.000 0.530 88 S N 6.103 121.805 115.700 0.004 0.000 2.667 88 S HA 0.170 4.647 4.470 0.012 0.000 0.251 88 S C 0.177 174.677 174.600 -0.168 0.000 1.075 88 S CA -0.818 57.327 58.200 -0.091 0.000 1.130 88 S CB -1.242 62.012 63.200 0.090 0.000 0.795 88 S HN 0.390 nan 8.310 nan 0.000 0.462 89 F N 0.519 120.234 119.950 -0.390 0.000 2.553 89 F HA 0.415 4.950 4.527 0.012 0.000 0.356 89 F C 0.834 176.549 175.800 -0.141 0.000 1.142 89 F CA -0.888 56.770 58.000 -0.571 0.000 1.322 89 F CB 0.352 38.964 39.000 -0.647 0.000 1.126 89 F HN -0.001 nan 8.300 nan 0.000 0.599 90 D N 0.335 120.848 120.400 0.188 0.000 2.301 90 D HA 0.019 4.666 4.640 0.012 0.000 0.206 90 D C 0.429 176.869 176.300 0.234 0.000 0.979 90 D CA 0.798 54.893 54.000 0.159 0.000 0.874 90 D CB 0.261 41.143 40.800 0.137 0.000 0.968 90 D HN 0.549 nan 8.370 nan 0.000 0.510 91 R N -0.054 120.632 120.500 0.311 0.000 2.548 91 R HA 0.210 4.558 4.340 0.012 0.000 0.280 91 R C -1.928 174.441 176.300 0.115 0.000 1.061 91 R CA -0.591 55.659 56.100 0.251 0.000 0.915 91 R CB 1.331 31.716 30.300 0.141 0.000 1.210 91 R HN -0.214 nan 8.270 nan 0.000 0.442 92 F N 6.334 126.206 119.950 -0.129 0.000 2.335 92 F HA 0.400 4.934 4.527 0.012 0.000 0.365 92 F C -0.312 175.356 175.800 -0.221 0.000 1.122 92 F CA -0.604 57.139 58.000 -0.429 0.000 1.151 92 F CB 0.464 39.119 39.000 -0.575 0.000 1.282 92 F HN 0.447 nan 8.300 nan 0.000 0.513 93 I N 6.709 127.029 120.570 -0.417 0.000 2.472 93 I HA 0.401 4.578 4.170 0.012 0.000 0.290 93 I C -0.621 175.263 176.117 -0.387 0.000 1.016 93 I CA -0.391 60.739 61.300 -0.283 0.000 1.348 93 I CB 0.369 38.233 38.000 -0.226 0.000 1.417 93 I HN 0.570 nan 8.210 nan 0.000 0.521 94 R N 3.800 124.159 120.500 -0.235 0.000 2.599 94 R HA 0.272 4.620 4.340 0.012 0.000 0.295 94 R C 0.715 176.824 176.300 -0.319 0.000 0.963 94 R CA -0.402 55.545 56.100 -0.254 0.000 0.883 94 R CB 1.646 31.892 30.300 -0.090 0.000 1.171 94 R HN 0.716 nan 8.270 nan 0.000 0.450 95 T N -2.555 111.716 114.554 -0.472 0.000 3.155 95 T HA -0.129 4.228 4.350 0.012 0.000 0.264 95 T C 1.501 176.139 174.700 -0.104 0.000 1.160 95 T CA 1.147 62.896 62.100 -0.586 0.000 1.075 95 T CB -0.125 68.374 68.868 -0.616 0.000 0.921 95 T HN 0.563 nan 8.240 nan 0.000 0.533 96 S N 0.213 115.864 115.700 -0.081 0.000 2.527 96 S HA 0.066 4.543 4.470 0.012 0.000 0.222 96 S C 0.320 175.035 174.600 0.190 0.000 0.985 96 S CA -0.442 57.853 58.200 0.158 0.000 0.921 96 S CB -0.347 62.899 63.200 0.077 0.000 0.772 96 S HN 0.373 nan 8.310 nan 0.000 0.529 97 D N 2.207 122.685 120.400 0.130 0.000 2.472 97 D HA 0.373 5.021 4.640 0.012 0.000 0.237 97 D C 1.335 177.747 176.300 0.187 0.000 1.141 97 D CA 0.606 54.678 54.000 0.119 0.000 0.875 97 D CB 0.963 41.816 40.800 0.088 0.000 1.192 97 D HN 0.260 nan 8.370 nan 0.000 0.450 98 A N 3.046 125.912 122.820 0.077 0.000 1.902 98 A HA -0.224 4.103 4.320 0.012 0.000 0.217 98 A C 1.642 179.294 177.584 0.114 0.000 1.181 98 A CA 1.845 53.903 52.037 0.035 0.000 0.623 98 A CB -0.334 18.657 19.000 -0.016 0.000 0.818 98 A HN 0.689 nan 8.150 nan 0.000 0.443 99 D N -1.288 119.180 120.400 0.113 0.000 2.264 99 D HA -0.191 4.457 4.640 0.012 0.000 0.208 99 D C 1.529 177.916 176.300 0.145 0.000 0.966 99 D CA 1.630 55.693 54.000 0.105 0.000 0.864 99 D CB -0.859 39.994 40.800 0.088 0.000 0.933 99 D HN 0.652 nan 8.370 nan 0.000 0.499 100 H N -0.981 118.154 119.070 0.108 0.000 2.428 100 H HA -0.062 4.501 4.556 0.012 0.000 0.296 100 H C 1.380 176.755 175.328 0.078 0.000 1.062 100 H CA 1.341 57.439 56.048 0.083 0.000 1.350 100 H CB -0.267 29.522 29.762 0.045 0.000 1.403 100 H HN 0.037 nan 8.280 nan 0.000 0.533 101 Y N 1.095 121.380 120.300 -0.025 0.000 2.145 101 Y HA -0.173 4.384 4.550 0.012 0.000 0.286 101 Y C 2.532 178.358 175.900 -0.123 0.000 1.145 101 Y CA 1.813 59.857 58.100 -0.094 0.000 1.148 101 Y CB -0.194 38.238 38.460 -0.047 0.000 0.981 101 Y HN 0.369 nan 8.280 nan 0.000 0.507 102 E N -0.530 119.713 120.200 0.072 0.000 2.058 102 E HA -0.253 4.105 4.350 0.012 0.000 0.194 102 E C 2.412 178.979 176.600 -0.055 0.000 0.997 102 E CA 1.073 57.467 56.400 -0.010 0.000 0.801 102 E CB -0.325 29.363 29.700 -0.020 0.000 0.746 102 E HN 0.456 nan 8.360 nan 0.000 0.450 103 A N 0.950 123.746 122.820 -0.040 0.000 1.902 103 A HA -0.177 4.151 4.320 0.012 0.000 0.217 103 A C 2.355 179.967 177.584 0.048 0.000 1.181 103 A CA 1.693 53.773 52.037 0.070 0.000 0.623 103 A CB -0.419 18.682 19.000 0.169 0.000 0.818 103 A HN 0.123 nan 8.150 nan 0.000 0.443 104 S N -0.154 115.428 115.700 -0.197 0.000 2.368 104 S HA -0.148 4.329 4.470 0.012 0.000 0.225 104 S C 1.924 176.479 174.600 -0.075 0.000 1.030 104 S CA 1.670 59.739 58.200 -0.219 0.000 0.999 104 S CB -0.232 62.706 63.200 -0.437 0.000 0.844 104 S HN 0.637 nan 8.310 nan 0.000 0.459 105 K N 1.342 121.687 120.400 -0.093 0.000 2.097 105 K HA 0.051 4.378 4.320 0.012 0.000 0.205 105 K C 2.333 178.959 176.600 0.042 0.000 1.050 105 K CA 1.102 57.357 56.287 -0.053 0.000 0.938 105 K CB -0.258 32.195 32.500 -0.078 0.000 0.718 105 K HN 0.332 nan 8.250 nan 0.000 0.442 106 A N 1.254 124.095 122.820 0.034 0.000 1.929 106 A HA -0.092 4.235 4.320 0.012 0.000 0.216 106 A C 2.080 179.770 177.584 0.176 0.000 1.176 106 A CA 0.929 52.989 52.037 0.038 0.000 0.628 106 A CB -0.393 18.517 19.000 -0.149 0.000 0.816 106 A HN 0.303 nan 8.150 nan 0.000 0.444 107 I N -1.570 119.167 120.570 0.278 0.000 2.439 107 I HA -0.171 4.006 4.170 0.012 0.000 0.251 107 I C 2.314 178.500 176.117 0.114 0.000 1.139 107 I CA 0.911 62.340 61.300 0.214 0.000 1.438 107 I CB -0.128 37.939 38.000 0.113 0.000 1.085 107 I HN 0.700 nan 8.210 nan 0.000 0.427 108 W N 2.073 123.334 121.300 -0.065 0.000 2.358 108 W HA -0.240 4.427 4.660 0.012 0.000 0.303 108 W C 2.340 178.827 176.519 -0.053 0.000 1.208 108 W CA 1.590 58.875 57.345 -0.101 0.000 1.274 108 W CB -0.263 29.110 29.460 -0.145 0.000 1.138 108 W HN 0.112 nan 8.180 nan 0.000 0.515 109 K N 0.495 121.041 120.400 0.242 0.000 2.057 109 K HA -0.199 4.129 4.320 0.012 0.000 0.207 109 K C 2.272 178.917 176.600 0.075 0.000 1.049 109 K CA 1.399 57.774 56.287 0.148 0.000 0.931 109 K CB -0.217 32.342 32.500 0.099 0.000 0.714 109 K HN 0.057 nan 8.250 nan 0.000 0.440 110 R N -0.088 120.459 120.500 0.079 0.000 2.081 110 R HA -0.068 4.279 4.340 0.012 0.000 0.235 110 R C 2.405 178.738 176.300 0.055 0.000 1.131 110 R CA 1.762 57.907 56.100 0.075 0.000 0.960 110 R CB -0.190 30.178 30.300 0.114 0.000 0.856 110 R HN 0.283 nan 8.270 nan 0.000 0.436 111 M N -0.381 119.228 119.600 0.015 0.000 2.200 111 M HA -0.054 4.434 4.480 0.012 0.000 0.265 111 M C 2.454 178.744 176.300 -0.017 0.000 1.066 111 M CA 1.432 56.748 55.300 0.026 0.000 1.127 111 M CB -0.158 32.426 32.600 -0.027 0.000 1.379 111 M HN 0.203 nan 8.290 nan 0.000 0.420 112 A N 0.329 123.090 122.820 -0.099 0.000 1.897 112 A HA -0.148 4.179 4.320 0.012 0.000 0.215 112 A C 1.643 179.235 177.584 0.015 0.000 1.181 112 A CA 1.708 53.705 52.037 -0.066 0.000 0.620 112 A CB -0.568 18.396 19.000 -0.060 0.000 0.821 112 A HN 0.338 nan 8.150 nan 0.000 0.443 113 D N 0.136 120.555 120.400 0.031 0.000 2.219 113 D HA 0.015 4.663 4.640 0.012 0.000 0.205 113 D C 1.922 178.249 176.300 0.045 0.000 0.970 113 D CA 1.256 55.281 54.000 0.042 0.000 0.851 113 D CB -0.236 40.590 40.800 0.043 0.000 0.943 113 D HN 0.434 nan 8.370 nan 0.000 0.488 114 A N -0.305 122.547 122.820 0.055 0.000 2.206 114 A HA 0.367 4.694 4.320 0.012 0.000 0.211 114 A C 1.761 179.379 177.584 0.056 0.000 1.158 114 A CA 1.128 53.205 52.037 0.068 0.000 0.761 114 A CB -0.195 18.869 19.000 0.107 0.000 0.801 114 A HN 0.247 nan 8.150 nan 0.000 0.473 115 G N -0.837 107.991 108.800 0.046 0.000 2.132 115 G HA2 -0.189 3.778 3.960 0.012 0.000 0.228 115 G HA3 -0.189 3.778 3.960 0.012 0.000 0.228 115 G C 0.157 175.081 174.900 0.041 0.000 1.000 115 G CA 0.405 45.528 45.100 0.039 0.000 0.693 115 G HN 0.417 nan 8.290 nan 0.000 0.515 116 D N -0.140 120.283 120.400 0.039 0.000 2.369 116 D HA 0.238 4.885 4.640 0.012 0.000 0.211 116 D C 1.058 177.361 176.300 0.005 0.000 1.077 116 D CA 0.283 54.272 54.000 -0.018 0.000 0.842 116 D CB 0.642 41.409 40.800 -0.056 0.000 0.947 116 D HN 0.522 nan 8.370 nan 0.000 0.509 117 I N 1.481 122.074 120.570 0.039 0.000 2.389 117 I HA 0.244 4.421 4.170 0.012 0.000 0.288 117 I C -0.873 175.361 176.117 0.194 0.000 0.999 117 I CA -1.120 60.184 61.300 0.006 0.000 1.129 117 I CB 1.204 39.034 38.000 -0.283 0.000 1.288 117 I HN -0.160 nan 8.210 nan 0.000 0.444 118 Y N 5.023 125.433 120.300 0.183 0.000 2.581 118 Y HA 0.762 5.319 4.550 0.012 0.000 0.345 118 Y C -1.576 174.505 175.900 0.302 0.000 1.036 118 Y CA -1.670 56.560 58.100 0.216 0.000 1.042 118 Y CB 1.199 39.723 38.460 0.106 0.000 1.289 118 Y HN 0.389 nan 8.280 nan 0.000 0.471 119 L N 3.035 124.418 121.223 0.266 0.000 2.289 119 L HA 0.649 4.996 4.340 0.012 0.000 0.285 119 L C -1.059 175.901 176.870 0.150 0.000 1.049 119 L CA 0.504 55.314 54.840 -0.049 0.000 0.804 119 L CB 0.841 42.727 42.059 -0.287 0.000 1.195 119 L HN 0.933 nan 8.230 nan 0.000 0.428 120 D N 2.555 123.059 120.400 0.174 0.000 2.768 120 D HA 0.672 5.320 4.640 0.012 0.000 0.327 120 D C -1.464 175.007 176.300 0.286 0.000 1.302 120 D CA -0.026 54.102 54.000 0.213 0.000 0.897 120 D CB 1.780 42.679 40.800 0.164 0.000 1.420 120 D HN 0.724 nan 8.370 nan 0.000 0.494 121 A N 0.362 123.310 122.820 0.213 0.000 2.327 121 A HA 0.565 4.892 4.320 0.012 0.000 0.283 121 A C -1.196 176.627 177.584 0.398 0.000 1.127 121 A CA -0.147 52.035 52.037 0.241 0.000 0.810 121 A CB 0.248 19.322 19.000 0.123 0.000 1.066 121 A HN 0.471 nan 8.150 nan 0.000 0.492 160 E N 2.777 122.998 120.200 0.035 0.000 2.321 160 E HA 0.585 4.942 4.350 0.012 0.000 0.278 160 E C -1.529 175.127 176.600 0.093 0.000 0.902 160 E CA -0.573 55.858 56.400 0.051 0.000 0.758 160 E CB 1.849 31.573 29.700 0.040 0.000 1.213 160 E HN 0.669 nan 8.360 nan 0.000 0.426 161 E N 2.848 123.136 120.200 0.148 0.000 2.321 161 E HA 0.148 4.505 4.350 0.012 0.000 0.278 161 E C -1.611 175.092 176.600 0.171 0.000 0.902 161 E CA -0.674 55.822 56.400 0.161 0.000 0.758 161 E CB 1.921 31.755 29.700 0.223 0.000 1.213 161 E HN 0.323 nan 8.360 nan 0.000 0.426 162 Q N 2.502 122.364 119.800 0.103 0.000 2.406 162 Q HA 0.275 4.623 4.340 0.012 0.000 0.242 162 Q C -1.123 174.931 176.000 0.090 0.000 1.036 162 Q CA -0.010 55.850 55.803 0.094 0.000 0.904 162 Q CB 0.790 29.561 28.738 0.056 0.000 1.244 162 Q HN 0.523 nan 8.270 nan 0.000 0.478 163 T N 0.455 115.043 114.554 0.057 0.000 2.916 163 T HA 0.495 4.852 4.350 0.012 0.000 0.292 163 T C -0.649 173.909 174.700 -0.237 0.000 1.055 163 T CA -0.672 61.387 62.100 -0.069 0.000 1.009 163 T CB 0.506 69.210 68.868 -0.273 0.000 1.118 163 T HN 0.325 nan 8.240 nan 0.000 0.497 164 Y N 0.343 120.544 120.300 -0.165 0.000 2.336 164 Y HA 0.557 5.114 4.550 0.012 0.000 0.331 164 Y C -0.121 175.533 175.900 -0.410 0.000 1.211 164 Y CA -0.484 57.507 58.100 -0.183 0.000 1.346 164 Y CB 0.580 39.020 38.460 -0.034 0.000 1.271 164 Y HN 0.557 nan 8.280 nan 0.000 0.538 165 F N 2.358 122.155 119.950 -0.255 0.000 2.532 165 F HA 0.358 4.892 4.527 0.012 0.000 0.321 165 F C -0.706 174.943 175.800 -0.251 0.000 1.089 165 F CA -1.131 56.648 58.000 -0.369 0.000 0.926 165 F CB 1.243 39.797 39.000 -0.744 0.000 1.168 165 F HN 0.285 nan 8.300 nan 0.000 0.459 166 F N 3.251 123.209 119.950 0.012 0.000 2.404 166 F HA 0.464 4.999 4.527 0.012 0.000 0.339 166 F C 0.585 176.524 175.800 0.231 0.000 1.105 166 F CA -0.873 57.181 58.000 0.090 0.000 1.087 166 F CB 0.845 39.943 39.000 0.163 0.000 1.143 166 F HN 0.366 nan 8.300 nan 0.000 0.491 167 R N 6.851 127.044 120.500 -0.513 0.000 4.154 167 R HA 0.053 4.401 4.340 0.012 0.000 0.186 167 R C 0.986 177.170 176.300 -0.193 0.000 1.750 167 R CA -0.150 55.827 56.100 -0.206 0.000 1.431 167 R CB -0.316 29.903 30.300 -0.135 0.000 1.383 167 R HN 0.706 nan 8.270 nan 0.000 0.788 168 L N 1.296 122.573 121.223 0.091 0.000 2.217 168 L HA -0.149 4.199 4.340 0.012 0.000 0.211 168 L C 2.128 179.132 176.870 0.222 0.000 1.107 168 L CA 1.769 56.790 54.840 0.303 0.000 0.783 168 L CB -0.179 42.102 42.059 0.371 0.000 0.919 168 L HN 0.407 nan 8.230 nan 0.000 0.442 169 S N -0.945 114.831 115.700 0.127 0.000 2.469 169 S HA -0.079 4.399 4.470 0.012 0.000 0.238 169 S C 1.948 176.551 174.600 0.004 0.000 0.998 169 S CA 0.709 58.944 58.200 0.058 0.000 0.957 169 S CB -0.725 62.491 63.200 0.027 0.000 0.764 169 S HN 0.451 nan 8.310 nan 0.000 0.514 170 A N -0.198 122.607 122.820 -0.024 0.000 2.169 170 A HA 0.311 4.638 4.320 0.012 0.000 0.212 170 A C 1.269 178.652 177.584 -0.334 0.000 1.153 170 A CA 0.314 52.226 52.037 -0.208 0.000 0.756 170 A CB -0.490 18.313 19.000 -0.329 0.000 0.813 170 A HN 0.630 nan 8.150 nan 0.000 0.471 171 Y N -1.099 119.193 120.300 -0.014 0.000 2.531 171 Y HA 0.085 4.642 4.550 0.012 0.000 0.249 171 Y C 2.229 178.121 175.900 -0.013 0.000 1.168 171 Y CA 0.416 58.517 58.100 0.001 0.000 1.226 171 Y CB -0.097 38.398 38.460 0.058 0.000 1.177 171 Y HN 0.198 nan 8.280 nan 0.000 0.527 172 T N -0.029 114.578 114.554 0.087 0.000 2.607 172 T HA -0.206 4.152 4.350 0.012 0.000 0.267 172 T C 1.251 175.953 174.700 0.005 0.000 1.049 172 T CA 2.138 64.266 62.100 0.045 0.000 1.162 172 T CB -0.192 68.682 68.868 0.009 0.000 0.863 172 T HN 0.277 nan 8.240 nan 0.000 0.424 173 D N 0.072 120.458 120.400 -0.023 0.000 2.224 173 D HA 0.009 4.656 4.640 0.012 0.000 0.205 173 D C 2.225 178.488 176.300 -0.062 0.000 0.965 173 D CA 0.570 54.546 54.000 -0.040 0.000 0.852 173 D CB -0.244 40.529 40.800 -0.045 0.000 0.947 173 D HN 0.263 nan 8.370 nan 0.000 0.494 174 R N 0.151 120.620 120.500 -0.052 0.000 2.115 174 R HA 0.017 4.364 4.340 0.012 0.000 0.226 174 R C 2.250 178.466 176.300 -0.141 0.000 1.100 174 R CA 0.488 56.554 56.100 -0.057 0.000 0.980 174 R CB -0.087 30.221 30.300 0.014 0.000 0.875 174 R HN 0.155 nan 8.270 nan 0.000 0.445 175 L N 0.353 121.477 121.223 -0.164 0.000 2.056 175 L HA -0.158 4.189 4.340 0.012 0.000 0.207 175 L C 2.256 178.642 176.870 -0.806 0.000 1.078 175 L CA 1.033 55.608 54.840 -0.440 0.000 0.749 175 L CB -0.269 41.659 42.059 -0.219 0.000 0.901 175 L HN 0.244 nan 8.230 nan 0.000 0.433 176 L N -0.547 120.474 121.223 -0.337 0.000 2.083 176 L HA -0.187 4.160 4.340 0.012 0.000 0.209 176 L C 2.791 179.580 176.870 -0.135 0.000 1.083 176 L CA 1.052 55.814 54.840 -0.129 0.000 0.752 176 L CB -0.660 41.410 42.059 0.018 0.000 0.899 176 L HN 0.248 nan 8.230 nan 0.000 0.433 177 A N -0.144 122.582 122.820 -0.157 0.000 1.969 177 A HA -0.183 4.145 4.320 0.012 0.000 0.218 177 A C 2.182 179.687 177.584 -0.132 0.000 1.169 177 A CA 1.290 53.262 52.037 -0.109 0.000 0.635 177 A CB -0.489 18.460 19.000 -0.085 0.000 0.810 177 A HN 0.332 nan 8.150 nan 0.000 0.445 178 L N -0.967 120.098 121.223 -0.263 0.000 2.027 178 L HA -0.132 4.215 4.340 0.012 0.000 0.206 178 L C 2.298 179.103 176.870 -0.109 0.000 1.074 178 L CA 1.930 56.616 54.840 -0.257 0.000 0.745 178 L CB -0.856 40.887 42.059 -0.527 0.000 0.898 178 L HN 0.530 nan 8.230 nan 0.000 0.433 179 Y N -0.759 119.538 120.300 -0.005 0.000 2.224 179 Y HA -0.225 4.333 4.550 0.012 0.000 0.289 179 Y C 2.630 178.557 175.900 0.044 0.000 1.146 179 Y CA 0.805 58.939 58.100 0.057 0.000 1.182 179 Y CB -0.244 38.255 38.460 0.066 0.000 0.983 179 Y HN 0.290 nan 8.280 nan 0.000 0.524 180 E N 0.953 121.235 120.200 0.136 0.000 2.046 180 E HA -0.200 4.157 4.350 0.012 0.000 0.190 180 E C 1.949 178.548 176.600 -0.002 0.000 0.982 180 E CA 1.402 57.840 56.400 0.062 0.000 0.800 180 E CB -0.041 29.675 29.700 0.028 0.000 0.756 180 E HN 0.318 nan 8.360 nan 0.000 0.449 181 E N -0.398 119.762 120.200 -0.068 0.000 2.107 181 E HA -0.095 4.262 4.350 0.012 0.000 0.191 181 E C -0.002 176.370 176.600 -0.379 0.000 0.982 181 E CA 1.018 57.275 56.400 -0.238 0.000 0.809 181 E CB 0.085 29.601 29.700 -0.306 0.000 0.756 181 E HN 0.308 nan 8.360 nan 0.000 0.459 182 H N -0.507 118.588 119.070 0.042 0.000 2.418 182 H HA 0.220 4.784 4.556 0.012 0.000 0.238 182 H C -2.033 173.392 175.328 0.161 0.000 1.403 182 H CA -1.863 54.236 56.048 0.084 0.000 1.419 182 H CB 1.301 31.099 29.762 0.061 0.000 1.463 182 H HN 0.169 nan 8.280 nan 0.000 0.515 183 P HA -0.133 nan 4.420 nan 0.000 0.226 183 P C 1.637 179.058 177.300 0.202 0.000 1.153 183 P CA 0.760 63.973 63.100 0.189 0.000 0.777 183 P CB 0.423 32.191 31.700 0.114 0.000 0.794 184 E N -0.613 119.716 120.200 0.215 0.000 2.418 184 E HA -0.173 4.184 4.350 0.012 0.000 0.197 184 E C 1.623 178.349 176.600 0.210 0.000 1.026 184 E CA 0.581 57.092 56.400 0.186 0.000 0.862 184 E CB -1.262 28.534 29.700 0.160 0.000 0.799 184 E HN 0.232 nan 8.360 nan 0.000 0.518 185 F N 1.869 121.896 119.950 0.128 0.000 2.202 185 F HA 0.078 4.612 4.527 0.012 0.000 0.301 185 F C 0.859 176.725 175.800 0.109 0.000 1.082 185 F CA 0.935 59.006 58.000 0.118 0.000 1.313 185 F CB 0.273 39.376 39.000 0.171 0.000 1.024 185 F HN -0.148 nan 8.300 nan 0.000 0.495 186 I N 0.107 120.737 120.570 0.101 0.000 2.466 186 I HA 0.508 4.686 4.170 0.012 0.000 0.289 186 I C 0.143 176.240 176.117 -0.034 0.000 1.026 186 I CA -0.617 60.653 61.300 -0.050 0.000 1.078 186 I CB 1.547 39.521 38.000 -0.043 0.000 1.249 186 I HN -0.048 nan 8.210 nan 0.000 0.429 187 G N 5.975 114.712 108.800 -0.105 0.000 2.571 187 G HA2 0.753 4.721 3.960 0.012 0.000 0.304 187 G HA3 0.753 4.721 3.960 0.012 0.000 0.304 187 G C -3.121 171.334 174.900 -0.742 0.000 1.314 187 G CA -1.397 43.617 45.100 -0.143 0.000 0.975 187 G HN 0.247 nan 8.290 nan 0.000 0.485 188 P HA 0.233 nan 4.420 nan 0.000 0.279 188 P C -0.036 177.192 177.300 -0.119 0.000 1.282 188 P CA -0.367 62.619 63.100 -0.191 0.000 0.788 188 P CB 1.594 33.219 31.700 -0.124 0.000 1.139 189 D N 0.031 120.412 120.400 -0.032 0.000 2.116 189 D HA -0.171 4.476 4.640 0.012 0.000 0.193 189 D C 1.996 178.262 176.300 -0.058 0.000 0.998 189 D CA 2.100 56.085 54.000 -0.026 0.000 0.836 189 D CB -0.920 39.883 40.800 0.005 0.000 0.951 189 D HN 0.388 nan 8.370 nan 0.000 0.449 190 A N 0.516 123.295 122.820 -0.069 0.000 1.978 190 A HA -0.199 4.128 4.320 0.012 0.000 0.220 190 A C 2.223 179.741 177.584 -0.110 0.000 1.170 190 A CA 1.655 53.645 52.037 -0.078 0.000 0.636 190 A CB -0.400 18.555 19.000 -0.076 0.000 0.810 190 A HN 0.060 nan 8.150 nan 0.000 0.448 191 R N -0.807 119.602 120.500 -0.150 0.000 2.119 191 R HA 0.041 4.388 4.340 0.012 0.000 0.222 191 R C 2.327 178.523 176.300 -0.174 0.000 1.088 191 R CA 1.265 57.255 56.100 -0.184 0.000 0.984 191 R CB -0.285 29.861 30.300 -0.255 0.000 0.884 191 R HN 0.586 nan 8.270 nan 0.000 0.447 192 R N 0.093 120.504 120.500 -0.148 0.000 2.092 192 R HA -0.054 4.293 4.340 0.012 0.000 0.231 192 R C 1.209 177.422 176.300 -0.145 0.000 1.119 192 R CA 1.500 57.511 56.100 -0.148 0.000 0.970 192 R CB -0.095 30.160 30.300 -0.076 0.000 0.864 192 R HN 0.225 nan 8.270 nan 0.000 0.440 193 N N 1.027 119.670 118.700 -0.096 0.000 2.166 193 N HA -0.169 4.578 4.740 0.012 0.000 0.186 193 N C 1.391 176.858 175.510 -0.072 0.000 1.019 193 N CA 1.429 54.438 53.050 -0.068 0.000 0.856 193 N CB -0.134 38.325 38.487 -0.046 0.000 0.993 193 N HN 0.429 nan 8.380 nan 0.000 0.426 194 E N 0.310 120.455 120.200 -0.091 0.000 2.072 194 E HA -0.059 4.298 4.350 0.012 0.000 0.191 194 E C 1.776 178.336 176.600 -0.066 0.000 0.985 194 E CA 0.539 56.891 56.400 -0.081 0.000 0.801 194 E CB 0.076 29.707 29.700 -0.114 0.000 0.750 194 E HN 0.232 nan 8.360 nan 0.000 0.452 195 I N 0.716 121.205 120.570 -0.135 0.000 2.252 195 I HA -0.191 3.987 4.170 0.012 0.000 0.245 195 I C 2.404 178.452 176.117 -0.116 0.000 1.102 195 I CA 0.920 62.131 61.300 -0.148 0.000 1.385 195 I CB -1.006 36.803 38.000 -0.318 0.000 1.064 195 I HN 0.018 nan 8.210 nan 0.000 0.414 196 V N 0.469 120.269 119.914 -0.190 0.000 2.287 196 V HA -0.300 3.827 4.120 0.012 0.000 0.248 196 V C 2.777 178.889 176.094 0.030 0.000 1.053 196 V CA 2.231 64.501 62.300 -0.050 0.000 1.027 196 V CB -0.808 31.004 31.823 -0.019 0.000 0.646 196 V HN 0.437 nan 8.190 nan 0.000 0.447 197 S N -0.847 114.865 115.700 0.020 0.000 2.382 197 S HA -0.216 4.261 4.470 0.012 0.000 0.228 197 S C 1.873 176.519 174.600 0.076 0.000 1.027 197 S CA 1.921 60.144 58.200 0.038 0.000 0.991 197 S CB -0.424 62.791 63.200 0.026 0.000 0.823 197 S HN 0.590 nan 8.310 nan 0.000 0.469 198 F N 1.902 121.823 119.950 -0.048 0.000 2.128 198 F HA 0.046 4.580 4.527 0.012 0.000 0.295 198 F C 2.022 177.822 175.800 -0.000 0.000 1.100 198 F CA 1.342 59.318 58.000 -0.039 0.000 1.260 198 F CB -0.587 38.367 39.000 -0.077 0.000 1.009 198 F HN 0.061 nan 8.300 nan 0.000 0.476 199 V N -0.440 119.430 119.914 -0.074 0.000 2.515 199 V HA -0.217 3.911 4.120 0.012 0.000 0.250 199 V C 2.365 178.407 176.094 -0.088 0.000 1.058 199 V CA 1.864 64.101 62.300 -0.105 0.000 1.064 199 V CB -0.969 30.968 31.823 0.191 0.000 0.675 199 V HN 0.337 nan 8.190 nan 0.000 0.461 200 S N 0.928 116.608 115.700 -0.032 0.000 2.442 200 S HA -0.083 4.394 4.470 0.012 0.000 0.236 200 S C 1.932 176.495 174.600 -0.062 0.000 1.007 200 S CA 1.133 59.319 58.200 -0.024 0.000 0.965 200 S CB -0.349 62.854 63.200 0.004 0.000 0.773 200 S HN 0.703 nan 8.310 nan 0.000 0.504 201 G N 0.659 109.392 108.800 -0.113 0.000 2.848 201 G HA2 0.431 4.399 3.960 0.012 0.000 0.208 201 G HA3 0.431 4.399 3.960 0.012 0.000 0.208 201 G C 0.595 175.415 174.900 -0.134 0.000 1.152 201 G CA 0.187 45.218 45.100 -0.115 0.000 0.789 201 G HN 0.824 nan 8.290 nan 0.000 0.531 202 G N -0.900 107.807 108.800 -0.154 0.000 2.785 202 G HA2 -0.077 3.890 3.960 0.012 0.000 0.686 202 G HA3 -0.077 3.890 3.960 0.012 0.000 0.686 202 G C -0.699 174.100 174.900 -0.168 0.000 1.155 202 G CA -0.737 44.289 45.100 -0.122 0.000 0.760 202 G HN 0.492 nan 8.290 nan 0.000 0.624 203 L N 1.567 122.733 121.223 -0.095 0.000 2.329 203 L HA 0.586 4.933 4.340 0.012 0.000 0.279 203 L C 0.788 177.674 176.870 0.026 0.000 1.014 203 L CA -0.945 53.866 54.840 -0.049 0.000 0.814 203 L CB 1.857 43.931 42.059 0.025 0.000 1.257 203 L HN 0.563 nan 8.230 nan 0.000 0.424 204 K N 1.147 121.587 120.400 0.066 0.000 2.095 204 K HA 0.303 4.630 4.320 0.012 0.000 0.252 204 K C -0.935 175.763 176.600 0.164 0.000 0.977 204 K CA -0.992 55.354 56.287 0.098 0.000 0.900 204 K CB 1.003 33.564 32.500 0.101 0.000 1.060 204 K HN 0.409 nan 8.250 nan 0.000 0.449 205 D N 1.241 121.745 120.400 0.173 0.000 2.382 205 D HA 0.071 4.719 4.640 0.012 0.000 0.240 205 D C -0.693 175.834 176.300 0.378 0.000 1.146 205 D CA -0.045 54.113 54.000 0.264 0.000 0.897 205 D CB 0.546 41.499 40.800 0.256 0.000 1.197 205 D HN 0.100 nan 8.370 nan 0.000 0.432 206 L N 0.976 122.430 121.223 0.385 0.000 2.313 206 L HA 0.277 4.625 4.340 0.012 0.000 0.283 206 L C -0.192 176.685 176.870 0.011 0.000 1.013 206 L CA -0.422 54.537 54.840 0.198 0.000 0.816 206 L CB 1.783 43.842 42.059 0.001 0.000 1.236 206 L HN 0.196 nan 8.230 nan 0.000 0.419 207 S N 4.946 120.421 115.700 -0.375 0.000 2.498 207 S HA 0.284 4.761 4.470 0.012 0.000 0.281 207 S C 0.822 175.095 174.600 -0.544 0.000 1.265 207 S CA -0.206 57.411 58.200 -0.972 0.000 1.071 207 S CB -0.109 62.313 63.200 -1.296 0.000 0.894 207 S HN 0.600 nan 8.310 nan 0.000 0.491 208 I N 2.475 122.854 120.570 -0.318 0.000 4.050 208 I HA 0.402 4.579 4.170 0.012 0.000 0.327 208 I C 0.088 176.352 176.117 0.245 0.000 1.473 208 I CA -0.620 60.705 61.300 0.042 0.000 1.124 208 I CB 0.128 38.149 38.000 0.035 0.000 1.129 208 I HN 0.482 nan 8.210 nan 0.000 0.428 209 S N 0.566 116.314 115.700 0.080 0.000 2.618 209 S HA 0.747 5.224 4.470 0.012 0.000 0.277 209 S C -0.733 173.864 174.600 -0.004 0.000 1.138 209 S CA -0.845 57.444 58.200 0.147 0.000 0.844 209 S CB 2.748 66.183 63.200 0.392 0.000 1.127 209 S HN 0.190 nan 8.310 nan 0.000 0.474 210 R N 0.520 120.982 120.500 -0.063 0.000 2.673 210 R HA 0.621 4.969 4.340 0.012 0.000 0.281 210 R C 0.168 176.288 176.300 -0.300 0.000 0.991 210 R CA -0.262 55.727 56.100 -0.186 0.000 0.896 210 R CB 1.447 31.574 30.300 -0.288 0.000 1.201 210 R HN 1.026 nan 8.270 nan 0.000 0.457 211 T N -4.540 109.866 114.554 -0.248 0.000 2.954 211 T HA -0.039 4.318 4.350 0.012 0.000 0.252 211 T C 1.380 176.004 174.700 -0.127 0.000 0.983 211 T CA 0.611 62.545 62.100 -0.277 0.000 0.941 211 T CB 0.137 68.813 68.868 -0.320 0.000 1.141 211 T HN 0.549 nan 8.240 nan 0.000 0.500 212 T N 0.923 115.473 114.554 -0.006 0.000 2.915 212 T HA 0.202 4.560 4.350 0.012 0.000 0.269 212 T C 0.468 175.302 174.700 0.223 0.000 1.071 212 T CA 0.196 62.371 62.100 0.126 0.000 1.132 212 T CB -0.807 68.186 68.868 0.208 0.000 0.878 212 T HN 0.679 nan 8.240 nan 0.000 0.479 213 F N 0.415 120.381 119.950 0.026 0.000 2.629 213 F HA 0.692 5.226 4.527 0.012 0.000 0.316 213 F C -0.370 175.463 175.800 0.056 0.000 1.081 213 F CA -1.233 56.800 58.000 0.055 0.000 0.954 213 F CB 1.298 40.352 39.000 0.089 0.000 1.337 213 F HN -0.077 nan 8.300 nan 0.000 0.474 214 D N -0.405 120.055 120.400 0.100 0.000 2.479 214 D HA -0.016 4.631 4.640 0.012 0.000 0.218 214 D C -0.449 175.957 176.300 0.177 0.000 1.177 214 D CA 0.018 54.015 54.000 -0.004 0.000 0.830 214 D CB -0.244 40.581 40.800 0.041 0.000 1.014 214 D HN 0.750 nan 8.370 nan 0.000 0.503 215 W N 1.942 123.365 121.300 0.206 0.000 2.430 215 W HA 0.434 5.102 4.660 0.012 0.000 0.380 215 W C -0.509 176.103 176.519 0.155 0.000 1.045 215 W CA 0.174 57.672 57.345 0.255 0.000 1.547 215 W CB -0.006 29.662 29.460 0.346 0.000 1.554 215 W HN 0.121 nan 8.180 nan 0.000 0.378 216 G N 2.014 110.526 108.800 -0.479 0.000 2.313 216 G HA2 0.169 4.136 3.960 0.012 0.000 0.296 216 G HA3 0.169 4.136 3.960 0.012 0.000 0.296 216 G C -1.734 172.650 174.900 -0.860 0.000 1.356 216 G CA -1.109 43.411 45.100 -0.966 0.000 0.833 216 G HN 0.101 nan 8.290 nan 0.000 0.552 217 V N 2.175 121.510 119.914 -0.964 0.000 2.479 217 V HA 0.314 4.441 4.120 0.012 0.000 0.281 217 V C -1.762 174.035 176.094 -0.496 0.000 1.031 217 V CA -0.703 61.111 62.300 -0.810 0.000 1.038 217 V CB 1.042 32.312 31.823 -0.922 0.000 0.981 217 V HN 0.516 nan 8.190 nan 0.000 0.478 218 P HA 0.109 nan 4.420 nan 0.000 0.271 218 P C -0.300 176.774 177.300 -0.376 0.000 1.216 218 P CA -0.125 62.820 63.100 -0.259 0.000 0.771 218 P CB 0.478 32.104 31.700 -0.124 0.000 0.864 219 V N 6.587 126.235 119.914 -0.443 0.000 2.529 219 V HA 0.073 4.200 4.120 0.012 0.000 0.292 219 V C -1.830 174.020 176.094 -0.406 0.000 1.028 219 V CA -1.198 60.679 62.300 -0.704 0.000 1.074 219 V CB -0.029 31.354 31.823 -0.733 0.000 0.958 219 V HN 0.562 nan 8.190 nan 0.000 0.481 220 P HA 0.081 nan 4.420 nan 0.000 0.262 220 P C 0.218 177.421 177.300 -0.162 0.000 1.182 220 P CA 0.474 63.448 63.100 -0.211 0.000 0.761 220 P CB 0.194 31.808 31.700 -0.143 0.000 0.795 221 D N 0.023 120.310 120.400 -0.189 0.000 2.978 221 D HA -0.188 4.459 4.640 0.012 0.000 0.205 221 D C -0.188 175.761 176.300 -0.584 0.000 1.093 221 D CA 1.397 55.199 54.000 -0.331 0.000 1.006 221 D CB -1.419 39.173 40.800 -0.348 0.000 1.116 221 D HN 0.654 nan 8.370 nan 0.000 0.419 222 H N -1.777 117.268 119.070 -0.042 0.000 2.607 222 H HA 0.235 4.798 4.556 0.012 0.000 0.248 222 H C -1.988 173.353 175.328 0.021 0.000 1.355 222 H CA -1.159 54.911 56.048 0.037 0.000 1.524 222 H CB 1.530 31.350 29.762 0.097 0.000 1.563 222 H HN -0.040 nan 8.280 nan 0.000 0.509 223 P HA -0.106 nan 4.420 nan 0.000 0.226 223 P C 1.248 178.565 177.300 0.027 0.000 1.153 223 P CA 0.832 63.943 63.100 0.019 0.000 0.777 223 P CB 0.393 32.094 31.700 0.002 0.000 0.794 224 D N -2.415 118.035 120.400 0.083 0.000 2.348 224 D HA -0.120 4.527 4.640 0.012 0.000 0.216 224 D C 0.405 176.628 176.300 -0.129 0.000 0.970 224 D CA 0.867 54.867 54.000 0.000 0.000 0.889 224 D CB -0.698 40.118 40.800 0.027 0.000 0.912 224 D HN 0.271 nan 8.370 nan 0.000 0.524 225 H N 0.201 119.255 119.070 -0.027 0.000 2.469 225 H HA 0.426 4.989 4.556 0.012 0.000 0.342 225 H C -0.176 175.030 175.328 -0.203 0.000 1.115 225 H CA -0.900 55.099 56.048 -0.083 0.000 1.204 225 H CB 2.653 32.436 29.762 0.034 0.000 1.492 225 H HN -0.096 nan 8.280 nan 0.000 0.499 226 V N 0.879 120.680 119.914 -0.187 0.000 2.667 226 V HA 0.445 4.572 4.120 0.012 0.000 0.308 226 V C 0.456 176.377 176.094 -0.288 0.000 1.048 226 V CA -1.182 60.934 62.300 -0.306 0.000 0.928 226 V CB 1.794 33.380 31.823 -0.394 0.000 1.004 226 V HN 0.654 nan 8.190 nan 0.000 0.444 227 M N 3.612 122.996 119.600 -0.361 0.000 2.248 227 M HA 0.229 4.716 4.480 0.012 0.000 0.345 227 M C -0.285 175.987 176.300 -0.046 0.000 1.243 227 M CA -0.027 55.142 55.300 -0.219 0.000 1.090 227 M CB 0.092 32.529 32.600 -0.271 0.000 1.683 227 M HN 0.861 nan 8.290 nan 0.000 0.450 228 Y N 2.789 123.080 120.300 -0.015 0.000 2.717 228 Y HA -0.047 4.511 4.550 0.012 0.000 0.330 228 Y C 0.982 176.920 175.900 0.064 0.000 1.217 228 Y CA 0.479 58.609 58.100 0.050 0.000 1.506 228 Y CB 0.450 38.965 38.460 0.092 0.000 1.268 228 Y HN 0.543 nan 8.280 nan 0.000 0.561 229 V N 7.763 127.496 119.914 -0.301 0.000 2.317 229 V HA -0.348 3.780 4.120 0.012 0.000 0.251 229 V C 1.622 177.429 176.094 -0.477 0.000 1.065 229 V CA 2.526 64.614 62.300 -0.353 0.000 1.049 229 V CB -0.676 30.992 31.823 -0.258 0.000 0.651 229 V HN 0.971 nan 8.190 nan 0.000 0.450 230 W N -0.722 120.145 121.300 -0.721 0.000 2.402 230 W HA -0.082 4.586 4.660 0.012 0.000 0.286 230 W C 2.372 178.786 176.519 -0.176 0.000 1.221 230 W CA 1.608 58.702 57.345 -0.419 0.000 1.257 230 W CB -0.336 28.942 29.460 -0.303 0.000 1.120 230 W HN 0.109 nan 8.180 nan 0.000 0.551 231 V N 0.677 120.638 119.914 0.079 0.000 2.307 231 V HA -0.313 3.814 4.120 0.012 0.000 0.245 231 V C 1.876 177.916 176.094 -0.089 0.000 1.045 231 V CA 2.406 64.694 62.300 -0.021 0.000 1.024 231 V CB -1.061 30.709 31.823 -0.087 0.000 0.651 231 V HN 0.250 nan 8.190 nan 0.000 0.449 232 D N 0.704 121.033 120.400 -0.118 0.000 2.183 232 D HA -0.064 4.583 4.640 0.012 0.000 0.203 232 D C 1.945 178.217 176.300 -0.048 0.000 0.969 232 D CA 1.332 55.261 54.000 -0.119 0.000 0.842 232 D CB -0.139 40.562 40.800 -0.165 0.000 0.957 232 D HN 0.336 nan 8.370 nan 0.000 0.484 233 A N 0.654 123.341 122.820 -0.221 0.000 1.858 233 A HA -0.030 4.298 4.320 0.012 0.000 0.216 233 A C 2.381 179.659 177.584 -0.509 0.000 1.190 233 A CA 1.239 53.024 52.037 -0.419 0.000 0.617 233 A CB -1.029 17.561 19.000 -0.684 0.000 0.827 233 A HN 0.341 nan 8.150 nan 0.000 0.443 234 L N -0.406 120.542 121.223 -0.459 0.000 2.191 234 L HA -0.137 4.210 4.340 0.012 0.000 0.212 234 L C 2.465 178.801 176.870 -0.890 0.000 1.103 234 L CA 1.509 55.846 54.840 -0.837 0.000 0.769 234 L CB -0.621 41.028 42.059 -0.682 0.000 0.908 234 L HN 0.331 nan 8.230 nan 0.000 0.438 235 T N -0.487 113.854 114.554 -0.354 0.000 3.007 235 T HA -0.135 4.222 4.350 0.012 0.000 0.270 235 T C 1.470 176.152 174.700 -0.029 0.000 1.107 235 T CA 1.285 63.319 62.100 -0.110 0.000 1.118 235 T CB -0.553 68.250 68.868 -0.109 0.000 0.889 235 T HN 0.594 nan 8.240 nan 0.000 0.506 236 N N 0.546 119.186 118.700 -0.100 0.000 2.149 236 N HA -0.218 4.530 4.740 0.012 0.000 0.188 236 N C 1.402 176.915 175.510 0.004 0.000 1.019 236 N CA 1.401 54.398 53.050 -0.089 0.000 0.857 236 N CB -0.640 37.590 38.487 -0.427 0.000 0.997 236 N HN 0.319 nan 8.380 nan 0.000 0.426 237 Y N 0.446 120.794 120.300 0.079 0.000 2.274 237 Y HA -0.010 4.547 4.550 0.012 0.000 0.290 237 Y C 2.068 178.173 175.900 0.343 0.000 1.145 237 Y CA 0.598 58.882 58.100 0.307 0.000 1.203 237 Y CB -0.523 38.199 38.460 0.437 0.000 0.984 237 Y HN 0.125 nan 8.280 nan 0.000 0.533 238 L N -1.239 120.116 121.223 0.220 0.000 2.095 238 L HA -0.137 4.210 4.340 0.012 0.000 0.204 238 L C 2.260 179.280 176.870 0.250 0.000 1.080 238 L CA 1.470 56.311 54.840 0.001 0.000 0.759 238 L CB -0.845 40.987 42.059 -0.378 0.000 0.914 238 L HN 0.129 nan 8.230 nan 0.000 0.439 239 T N -0.284 114.418 114.554 0.247 0.000 2.746 239 T HA -0.144 4.214 4.350 0.012 0.000 0.267 239 T C 1.788 176.631 174.700 0.238 0.000 1.039 239 T CA 1.351 63.610 62.100 0.266 0.000 1.142 239 T CB -0.612 68.436 68.868 0.301 0.000 0.866 239 T HN 0.535 nan 8.240 nan 0.000 0.444 240 G N 1.140 110.088 108.800 0.246 0.000 2.586 240 G HA2 0.019 3.986 3.960 0.012 0.000 0.215 240 G HA3 0.019 3.986 3.960 0.012 0.000 0.215 240 G C 1.209 176.200 174.900 0.150 0.000 1.128 240 G CA 0.993 46.223 45.100 0.217 0.000 0.774 240 G HN 0.608 nan 8.290 nan 0.000 0.543 241 V N -4.546 115.479 119.914 0.185 0.000 3.166 241 V HA 0.685 4.812 4.120 0.012 0.000 0.332 241 V C 1.186 177.484 176.094 0.341 0.000 1.434 241 V CA 0.293 62.690 62.300 0.161 0.000 1.121 241 V CB -0.195 31.627 31.823 -0.002 0.000 1.062 241 V HN 0.821 nan 8.190 nan 0.000 0.489 242 G N 0.303 109.287 108.800 0.307 0.000 2.211 242 G HA2 -0.258 3.710 3.960 0.012 0.000 0.201 242 G HA3 -0.258 3.710 3.960 0.012 0.000 0.201 242 G C -0.157 174.847 174.900 0.174 0.000 0.997 242 G CA -0.037 45.209 45.100 0.242 0.000 0.652 242 G HN 0.599 nan 8.290 nan 0.000 0.500 243 F N 3.327 123.323 119.950 0.076 0.000 2.607 243 F HA 0.440 4.975 4.527 0.012 0.000 0.374 243 F C -0.461 175.289 175.800 -0.084 0.000 1.104 243 F CA -0.613 57.305 58.000 -0.137 0.000 1.296 243 F CB 1.116 40.071 39.000 -0.074 0.000 1.085 243 F HN -0.034 nan 8.300 nan 0.000 0.584 244 P HA -0.028 nan 4.420 nan 0.000 0.257 244 P C -0.476 176.351 177.300 -0.788 0.000 1.281 244 P CA 0.285 62.534 63.100 -1.418 0.000 0.826 244 P CB -0.105 30.982 31.700 -1.022 0.000 1.237 245 D N 1.206 121.346 120.400 -0.433 0.000 2.498 245 D HA 0.011 4.658 4.640 0.012 0.000 0.229 245 D C 1.238 177.356 176.300 -0.303 0.000 1.188 245 D CA 0.229 54.065 54.000 -0.272 0.000 1.028 245 D CB -0.108 40.620 40.800 -0.119 0.000 1.087 245 D HN 0.040 nan 8.370 nan 0.000 0.510 246 T N -0.400 113.887 114.554 -0.446 0.000 3.113 246 T HA -0.090 4.268 4.350 0.012 0.000 0.263 246 T C 1.327 176.000 174.700 -0.045 0.000 1.143 246 T CA 0.454 62.242 62.100 -0.521 0.000 1.090 246 T CB 0.166 68.778 68.868 -0.426 0.000 0.922 246 T HN 0.102 nan 8.240 nan 0.000 0.521 247 E N 1.786 121.968 120.200 -0.030 0.000 2.481 247 E HA 0.193 4.550 4.350 0.012 0.000 0.198 247 E C 0.668 177.308 176.600 0.067 0.000 1.027 247 E CA -0.246 56.178 56.400 0.041 0.000 0.900 247 E CB 0.206 29.910 29.700 0.008 0.000 0.993 247 E HN 0.702 nan 8.360 nan 0.000 0.482 248 S N -0.688 115.061 115.700 0.082 0.000 2.593 248 S HA 0.093 4.570 4.470 0.012 0.000 0.269 248 S C 1.248 175.932 174.600 0.140 0.000 1.334 248 S CA -0.458 57.803 58.200 0.101 0.000 1.015 248 S CB 1.413 64.677 63.200 0.106 0.000 0.912 248 S HN 0.205 nan 8.310 nan 0.000 0.541 249 E N 1.055 121.318 120.200 0.105 0.000 2.110 249 E HA -0.121 4.236 4.350 0.012 0.000 0.193 249 E C 1.827 178.479 176.600 0.086 0.000 0.988 249 E CA 1.192 57.640 56.400 0.079 0.000 0.804 249 E CB -0.209 29.524 29.700 0.054 0.000 0.745 249 E HN 0.752 nan 8.360 nan 0.000 0.458 250 S N 0.061 115.857 115.700 0.161 0.000 2.368 250 S HA -0.138 4.339 4.470 0.012 0.000 0.225 250 S C 1.496 176.267 174.600 0.284 0.000 1.030 250 S CA 0.956 59.309 58.200 0.254 0.000 0.999 250 S CB -0.325 63.048 63.200 0.289 0.000 0.844 250 S HN 0.343 nan 8.310 nan 0.000 0.459 251 F N 2.228 122.274 119.950 0.159 0.000 2.206 251 F HA 0.029 4.564 4.527 0.012 0.000 0.298 251 F C 2.335 178.250 175.800 0.193 0.000 1.090 251 F CA 1.011 59.132 58.000 0.202 0.000 1.323 251 F CB -0.067 39.044 39.000 0.185 0.000 1.028 251 F HN -0.005 nan 8.300 nan 0.000 0.492 252 R N 0.118 120.786 120.500 0.279 0.000 2.083 252 R HA -0.199 4.148 4.340 0.012 0.000 0.237 252 R C 2.292 178.607 176.300 0.024 0.000 1.137 252 R CA 2.132 58.331 56.100 0.165 0.000 0.951 252 R CB -0.338 30.035 30.300 0.121 0.000 0.851 252 R HN 0.388 nan 8.270 nan 0.000 0.434 253 R N -1.396 119.049 120.500 -0.092 0.000 2.140 253 R HA 0.002 4.349 4.340 0.012 0.000 0.213 253 R C 1.453 177.608 176.300 -0.241 0.000 1.059 253 R CA 1.051 57.013 56.100 -0.231 0.000 1.000 253 R CB -0.371 29.683 30.300 -0.409 0.000 0.910 253 R HN 0.243 nan 8.270 nan 0.000 0.455 254 Y N -0.641 119.644 120.300 -0.026 0.000 2.343 254 Y HA 0.114 4.672 4.550 0.012 0.000 0.294 254 Y C 0.998 176.872 175.900 -0.043 0.000 1.122 254 Y CA -0.592 57.462 58.100 -0.075 0.000 1.173 254 Y CB 0.182 38.487 38.460 -0.259 0.000 1.077 254 Y HN 0.059 nan 8.280 nan 0.000 0.542 255 W N 5.198 126.371 121.300 -0.213 0.000 2.272 255 W HA 0.202 4.869 4.660 0.012 0.000 0.318 255 W C -2.535 173.868 176.519 -0.193 0.000 1.255 255 W CA -2.121 55.045 57.345 -0.298 0.000 1.200 255 W CB 1.012 29.910 29.460 -0.937 0.000 1.170 255 W HN -0.099 nan 8.180 nan 0.000 0.549 256 P HA 0.180 nan 4.420 nan 0.000 0.278 256 P C -0.719 176.094 177.300 -0.811 0.000 1.238 256 P CA -0.197 62.019 63.100 -1.473 0.000 0.794 256 P CB 0.909 32.024 31.700 -0.975 0.000 0.955 257 A N 2.578 124.804 122.820 -0.990 0.000 2.511 257 A HA 0.025 4.352 4.320 0.012 0.000 0.242 257 A C 0.853 178.092 177.584 -0.575 0.000 1.069 257 A CA 0.170 51.889 52.037 -0.529 0.000 0.763 257 A CB -0.529 18.028 19.000 -0.738 0.000 1.001 257 A HN 0.542 nan 8.150 nan 0.000 0.498 258 D N -0.099 119.983 120.400 -0.530 0.000 2.137 258 D HA 0.158 4.805 4.640 0.012 0.000 0.202 258 D C 0.002 176.026 176.300 -0.460 0.000 0.970 258 D CA 1.182 54.898 54.000 -0.473 0.000 0.837 258 D CB 0.096 40.527 40.800 -0.615 0.000 0.981 258 D HN 0.311 nan 8.370 nan 0.000 0.475 259 L N 0.397 121.263 121.223 -0.594 0.000 2.516 259 L HA 0.273 4.620 4.340 0.012 0.000 0.267 259 L C -1.887 174.704 176.870 -0.466 0.000 0.957 259 L CA -0.763 53.828 54.840 -0.416 0.000 0.860 259 L CB 1.650 43.575 42.059 -0.223 0.000 1.265 259 L HN -0.035 nan 8.230 nan 0.000 0.403 260 H N 6.269 125.178 119.070 -0.267 0.000 2.594 260 H HA 0.467 5.030 4.556 0.012 0.000 0.304 260 H C -0.470 174.759 175.328 -0.165 0.000 1.068 260 H CA -0.439 55.427 56.048 -0.303 0.000 1.308 260 H CB 1.294 30.866 29.762 -0.317 0.000 1.409 260 H HN 0.469 nan 8.280 nan 0.000 0.460 261 M N 5.638 125.252 119.600 0.023 0.000 2.108 261 M HA 0.321 4.809 4.480 0.012 0.000 0.354 261 M C 0.387 176.717 176.300 0.050 0.000 1.229 261 M CA -0.223 55.139 55.300 0.103 0.000 1.081 261 M CB 0.259 32.950 32.600 0.153 0.000 1.606 261 M HN 0.568 nan 8.290 nan 0.000 0.467 262 I N -0.614 119.942 120.570 -0.023 0.000 3.279 262 I HA 0.969 5.147 4.170 0.012 0.000 0.315 262 I C 0.043 175.927 176.117 -0.388 0.000 1.187 262 I CA -1.106 60.095 61.300 -0.164 0.000 0.953 262 I CB 2.033 39.798 38.000 -0.391 0.000 1.279 262 I HN 0.549 nan 8.210 nan 0.000 0.465 263 G N 0.809 109.368 108.800 -0.401 0.000 2.477 263 G HA2 0.359 4.326 3.960 0.012 0.000 0.304 263 G HA3 0.359 4.326 3.960 0.012 0.000 0.304 263 G C 0.314 175.087 174.900 -0.212 0.000 1.175 263 G CA -0.513 44.263 45.100 -0.539 0.000 0.907 263 G HN 0.946 nan 8.290 nan 0.000 0.509 264 K N -0.728 119.583 120.400 -0.147 0.000 2.283 264 K HA -0.086 4.241 4.320 0.012 0.000 0.202 264 K C 1.350 177.878 176.600 -0.121 0.000 1.048 264 K CA 1.651 57.846 56.287 -0.153 0.000 0.948 264 K CB 0.061 32.466 32.500 -0.158 0.000 0.742 264 K HN 0.467 nan 8.250 nan 0.000 0.458 265 D N 2.263 122.623 120.400 -0.067 0.000 2.310 265 D HA -0.162 4.485 4.640 0.012 0.000 0.212 265 D C 1.504 177.857 176.300 0.088 0.000 0.965 265 D CA 0.863 54.817 54.000 -0.076 0.000 0.879 265 D CB -0.181 40.535 40.800 -0.140 0.000 0.921 265 D HN 0.691 nan 8.370 nan 0.000 0.510 266 I N -2.751 117.909 120.570 0.149 0.000 3.833 266 I HA 0.346 4.523 4.170 0.012 0.000 0.328 266 I C 1.631 177.898 176.117 0.250 0.000 1.554 266 I CA -0.682 60.821 61.300 0.339 0.000 1.116 266 I CB 0.098 38.362 38.000 0.441 0.000 1.182 266 I HN -0.224 nan 8.210 nan 0.000 0.459 267 I N 1.610 122.185 120.570 0.008 0.000 2.226 267 I HA -0.196 3.982 4.170 0.012 0.000 0.245 267 I C 2.645 178.679 176.117 -0.139 0.000 1.100 267 I CA 1.527 62.780 61.300 -0.078 0.000 1.374 267 I CB 0.017 37.912 38.000 -0.173 0.000 1.057 267 I HN 0.250 nan 8.210 nan 0.000 0.413 268 R N -0.226 120.056 120.500 -0.362 0.000 2.120 268 R HA -0.140 4.208 4.340 0.012 0.000 0.234 268 R C 2.153 177.946 176.300 -0.846 0.000 1.123 268 R CA 1.597 57.311 56.100 -0.644 0.000 0.975 268 R CB -0.457 29.282 30.300 -0.934 0.000 0.866 268 R HN 0.352 nan 8.270 nan 0.000 0.446 269 F N -0.834 118.764 119.950 -0.587 0.000 2.186 269 F HA -0.114 4.421 4.527 0.012 0.000 0.299 269 F C 1.929 177.557 175.800 -0.288 0.000 1.090 269 F CA 1.288 58.925 58.000 -0.604 0.000 1.307 269 F CB -0.233 38.101 39.000 -1.111 0.000 1.019 269 F HN 0.086 nan 8.300 nan 0.000 0.489 270 H N -1.675 117.427 119.070 0.054 0.000 2.547 270 H HA 0.034 4.598 4.556 0.012 0.000 0.272 270 H C 2.081 177.562 175.328 0.254 0.000 0.971 270 H CA 1.618 57.775 56.048 0.182 0.000 1.245 270 H CB -0.021 29.789 29.762 0.079 0.000 1.440 270 H HN 0.199 nan 8.280 nan 0.000 0.540 271 T N -3.399 111.289 114.554 0.222 0.000 2.985 271 T HA 0.169 4.526 4.350 0.012 0.000 0.254 271 T C 1.490 176.407 174.700 0.362 0.000 1.021 271 T CA 0.311 62.608 62.100 0.328 0.000 0.957 271 T CB -0.068 68.891 68.868 0.151 0.000 1.047 271 T HN 0.051 nan 8.240 nan 0.000 0.511 272 V N -0.476 119.494 119.914 0.094 0.000 2.870 272 V HA 0.224 4.351 4.120 0.012 0.000 0.232 272 V C 2.034 178.148 176.094 0.032 0.000 1.161 272 V CA 0.398 62.740 62.300 0.069 0.000 1.204 272 V CB -0.700 31.088 31.823 -0.058 0.000 1.003 272 V HN 0.399 nan 8.190 nan 0.000 0.499 273 Y N -0.811 119.417 120.300 -0.120 0.000 2.163 273 Y HA -0.242 4.316 4.550 0.012 0.000 0.288 273 Y C 2.513 178.004 175.900 -0.683 0.000 1.136 273 Y CA 1.637 59.431 58.100 -0.510 0.000 1.147 273 Y CB -0.180 38.010 38.460 -0.450 0.000 0.987 273 Y HN 0.335 nan 8.280 nan 0.000 0.509 274 W N 3.532 124.713 121.300 -0.198 0.000 2.333 274 W HA -0.154 4.514 4.660 0.012 0.000 0.316 274 W C -0.954 175.610 176.519 0.074 0.000 1.215 274 W CA 1.000 58.354 57.345 0.015 0.000 1.278 274 W CB -1.080 28.471 29.460 0.152 0.000 1.154 274 W HN 0.033 nan 8.180 nan 0.000 0.486 275 P HA -0.127 nan 4.420 nan 0.000 0.219 275 P C 1.384 178.573 177.300 -0.186 0.000 1.150 275 P CA 2.624 65.660 63.100 -0.107 0.000 0.814 275 P CB -0.408 31.297 31.700 0.008 0.000 0.787 276 A N -0.379 122.316 122.820 -0.207 0.000 1.902 276 A HA -0.140 4.188 4.320 0.012 0.000 0.217 276 A C 2.212 179.619 177.584 -0.294 0.000 1.181 276 A CA 1.211 53.052 52.037 -0.327 0.000 0.623 276 A CB -1.796 17.104 19.000 -0.166 0.000 0.818 276 A HN 0.122 nan 8.150 nan 0.000 0.443 277 F N -0.237 119.527 119.950 -0.310 0.000 2.134 277 F HA -0.143 4.391 4.527 0.012 0.000 0.299 277 F C 2.138 177.791 175.800 -0.244 0.000 1.097 277 F CA 0.761 58.534 58.000 -0.379 0.000 1.264 277 F CB -0.244 38.620 39.000 -0.226 0.000 1.001 277 F HN 0.127 nan 8.300 nan 0.000 0.479 278 L N -0.685 120.460 121.223 -0.129 0.000 2.109 278 L HA -0.185 4.163 4.340 0.012 0.000 0.207 278 L C 2.395 179.235 176.870 -0.050 0.000 1.086 278 L CA 0.896 55.637 54.840 -0.165 0.000 0.760 278 L CB -0.506 41.362 42.059 -0.318 0.000 0.910 278 L HN 0.190 nan 8.230 nan 0.000 0.437 279 M N -0.980 118.578 119.600 -0.071 0.000 2.117 279 M HA -0.220 4.267 4.480 0.012 0.000 0.262 279 M C 2.622 178.986 176.300 0.106 0.000 1.065 279 M CA 1.814 57.124 55.300 0.017 0.000 1.114 279 M CB -0.405 32.209 32.600 0.023 0.000 1.361 279 M HN 0.208 nan 8.290 nan 0.000 0.408 280 S N 0.280 116.017 115.700 0.062 0.000 2.368 280 S HA -0.080 4.397 4.470 0.012 0.000 0.225 280 S C 1.844 176.542 174.600 0.163 0.000 1.030 280 S CA 1.401 59.729 58.200 0.214 0.000 0.999 280 S CB -0.128 63.286 63.200 0.356 0.000 0.844 280 S HN 0.503 nan 8.310 nan 0.000 0.459 281 A N -0.171 122.713 122.820 0.107 0.000 2.206 281 A HA 0.448 4.776 4.320 0.012 0.000 0.211 281 A C 1.588 179.236 177.584 0.107 0.000 1.158 281 A CA 0.922 53.016 52.037 0.095 0.000 0.761 281 A CB -1.145 17.889 19.000 0.056 0.000 0.801 281 A HN 1.422 nan 8.150 nan 0.000 0.473 282 G N -0.997 107.867 108.800 0.106 0.000 2.225 282 G HA2 -0.197 3.770 3.960 0.012 0.000 0.264 282 G HA3 -0.197 3.770 3.960 0.012 0.000 0.264 282 G C -0.190 174.791 174.900 0.135 0.000 1.060 282 G CA 0.469 45.636 45.100 0.113 0.000 0.833 282 G HN 0.478 nan 8.290 nan 0.000 0.498 283 L N -0.224 121.079 121.223 0.132 0.000 2.346 283 L HA 0.527 4.874 4.340 0.012 0.000 0.274 283 L C -1.962 175.048 176.870 0.233 0.000 1.007 283 L CA -2.586 52.386 54.840 0.219 0.000 0.818 283 L CB 2.107 44.272 42.059 0.178 0.000 1.284 283 L HN -0.124 nan 8.230 nan 0.000 0.424 284 P HA 0.090 nan 4.420 nan 0.000 0.266 284 P C -0.846 176.519 177.300 0.108 0.000 1.195 284 P CA 0.039 63.232 63.100 0.156 0.000 0.768 284 P CB 0.374 32.132 31.700 0.097 0.000 0.838 285 L N 5.082 126.275 121.223 -0.049 0.000 2.375 285 L HA 0.379 4.726 4.340 0.012 0.000 0.271 285 L C -1.730 175.040 176.870 -0.166 0.000 1.107 285 L CA -2.217 52.584 54.840 -0.065 0.000 0.806 285 L CB 0.200 42.201 42.059 -0.097 0.000 1.146 285 L HN 0.253 nan 8.230 nan 0.000 0.447 286 P HA 0.059 nan 4.420 nan 0.000 0.269 286 P C -0.398 176.862 177.300 -0.067 0.000 1.215 286 P CA -0.220 62.723 63.100 -0.262 0.000 0.780 286 P CB 0.902 32.519 31.700 -0.138 0.000 0.898 287 K N 0.835 121.119 120.400 -0.193 0.000 2.116 287 K HA -0.004 4.323 4.320 0.012 0.000 0.203 287 K C 1.163 177.758 176.600 -0.008 0.000 1.052 287 K CA 0.915 57.157 56.287 -0.075 0.000 0.952 287 K CB 0.243 32.674 32.500 -0.115 0.000 0.729 287 K HN 0.401 nan 8.250 nan 0.000 0.446 288 R N 0.533 120.946 120.500 -0.145 0.000 2.535 288 R HA 0.286 4.634 4.340 0.012 0.000 0.274 288 R C -1.928 174.240 176.300 -0.220 0.000 1.090 288 R CA -0.448 55.564 56.100 -0.146 0.000 0.930 288 R CB 1.105 31.381 30.300 -0.039 0.000 1.223 288 R HN -0.124 nan 8.270 nan 0.000 0.441 289 I N 4.671 125.076 120.570 -0.275 0.000 2.362 289 I HA 0.367 4.544 4.170 0.012 0.000 0.289 289 I C -0.952 175.132 176.117 -0.054 0.000 0.994 289 I CA -0.273 60.928 61.300 -0.165 0.000 1.158 289 I CB 1.509 39.360 38.000 -0.248 0.000 1.315 289 I HN 0.462 nan 8.210 nan 0.000 0.451 290 F N 6.138 126.018 119.950 -0.117 0.000 2.449 290 F HA 0.770 5.304 4.527 0.012 0.000 0.342 290 F C -0.002 175.726 175.800 -0.122 0.000 1.127 290 F CA -0.630 57.320 58.000 -0.083 0.000 0.975 290 F CB 1.190 40.193 39.000 0.004 0.000 1.146 290 F HN 0.481 nan 8.300 nan 0.000 0.444 291 A N 5.196 127.675 122.820 -0.569 0.000 2.253 291 A HA 0.461 4.788 4.320 0.012 0.000 0.316 291 A C -0.842 176.412 177.584 -0.549 0.000 1.327 291 A CA -0.552 51.203 52.037 -0.470 0.000 0.917 291 A CB -0.488 18.269 19.000 -0.405 0.000 1.162 291 A HN 0.932 nan 8.150 nan 0.000 0.535 292 H N 1.131 120.018 119.070 -0.304 0.000 2.603 292 H HA 0.648 5.211 4.556 0.012 0.000 0.370 292 H C 0.721 175.941 175.328 -0.180 0.000 1.225 292 H CA -0.087 55.687 56.048 -0.457 0.000 1.410 292 H CB 0.446 29.776 29.762 -0.720 0.000 1.495 292 H HN 0.558 nan 8.280 nan 0.000 0.602 293 G N -0.472 108.379 108.800 0.086 0.000 2.588 293 G HA2 0.104 4.071 3.960 0.012 0.000 0.281 293 G HA3 0.104 4.071 3.960 0.012 0.000 0.281 293 G C -1.057 174.093 174.900 0.416 0.000 1.236 293 G CA -1.097 44.109 45.100 0.177 0.000 0.969 293 G HN 0.685 nan 8.290 nan 0.000 0.504 294 W N 0.194 121.525 121.300 0.052 0.000 2.351 294 W HA 0.498 5.166 4.660 0.012 0.000 0.311 294 W C -1.078 175.438 176.519 -0.005 0.000 1.168 294 W CA -0.560 56.817 57.345 0.053 0.000 1.200 294 W CB 1.624 31.084 29.460 0.001 0.000 1.221 294 W HN 0.218 nan 8.180 nan 0.000 0.519 295 L N 6.674 127.775 121.223 -0.202 0.000 2.305 295 L HA 0.560 4.907 4.340 0.012 0.000 0.284 295 L C -1.147 175.661 176.870 -0.103 0.000 1.013 295 L CA -0.298 54.421 54.840 -0.203 0.000 0.819 295 L CB 1.047 42.825 42.059 -0.468 0.000 1.227 295 L HN 0.283 nan 8.230 nan 0.000 0.417 296 L N 3.781 125.026 121.223 0.035 0.000 2.393 296 L HA 0.564 4.911 4.340 0.012 0.000 0.260 296 L C -0.623 176.165 176.870 -0.137 0.000 1.002 296 L CA -0.897 53.948 54.840 0.008 0.000 0.818 296 L CB 2.364 44.447 42.059 0.041 0.000 1.369 296 L HN 0.742 nan 8.230 nan 0.000 0.412 297 N N 0.192 118.689 118.700 -0.338 0.000 2.509 297 N HA 0.525 5.272 4.740 0.012 0.000 0.287 297 N C -1.055 174.241 175.510 -0.356 0.000 1.121 297 N CA -0.904 51.718 53.050 -0.712 0.000 0.977 297 N CB 1.171 39.200 38.487 -0.764 0.000 1.167 297 N HN 0.481 nan 8.380 nan 0.000 0.476 298 R N 1.308 121.607 120.500 -0.335 0.000 2.407 298 R HA 0.576 4.923 4.340 0.012 0.000 0.303 298 R C 0.495 176.707 176.300 -0.145 0.000 0.981 298 R CA -0.295 55.699 56.100 -0.177 0.000 0.905 298 R CB 1.404 31.628 30.300 -0.126 0.000 1.099 298 R HN 0.986 nan 8.270 nan 0.000 0.459 299 G N 1.876 110.619 108.800 -0.095 0.000 2.568 299 G HA2 -0.268 3.699 3.960 0.012 0.000 0.222 299 G HA3 -0.268 3.699 3.960 0.012 0.000 0.222 299 G C -0.743 174.118 174.900 -0.064 0.000 1.321 299 G CA -0.399 44.660 45.100 -0.069 0.000 0.893 299 G HN 0.761 nan 8.290 nan 0.000 0.569 300 E N 0.768 120.940 120.200 -0.046 0.000 2.392 300 E HA 0.332 4.690 4.350 0.012 0.000 0.264 300 E C 1.206 177.783 176.600 -0.039 0.000 1.024 300 E CA 0.102 56.481 56.400 -0.034 0.000 0.903 300 E CB 1.474 31.163 29.700 -0.019 0.000 0.963 300 E HN 0.704 nan 8.360 nan 0.000 0.432 301 K N 2.253 122.636 120.400 -0.028 0.000 2.097 301 K HA -0.060 4.267 4.320 0.012 0.000 0.205 301 K C 0.318 176.917 176.600 -0.001 0.000 1.050 301 K CA 0.879 57.155 56.287 -0.020 0.000 0.938 301 K CB 0.208 32.703 32.500 -0.007 0.000 0.718 301 K HN 0.558 nan 8.250 nan 0.000 0.442 302 M N 1.582 121.183 119.600 0.001 0.000 2.080 302 M HA 0.123 4.611 4.480 0.012 0.000 0.350 302 M C -0.284 176.021 176.300 0.008 0.000 1.173 302 M CA -0.124 55.181 55.300 0.009 0.000 1.052 302 M CB 1.018 33.624 32.600 0.009 0.000 1.577 302 M HN -0.073 nan 8.290 nan 0.000 0.455 303 S N 2.519 118.228 115.700 0.016 0.000 2.562 303 S HA 0.276 4.753 4.470 0.012 0.000 0.275 303 S C 1.107 175.718 174.600 0.017 0.000 1.281 303 S CA -0.373 57.839 58.200 0.019 0.000 1.045 303 S CB 0.950 64.169 63.200 0.033 0.000 0.962 303 S HN 0.719 nan 8.310 nan 0.000 0.503 304 K N 1.894 122.304 120.400 0.016 0.000 2.217 304 K HA -0.039 4.289 4.320 0.012 0.000 0.202 304 K C 2.030 178.640 176.600 0.016 0.000 1.051 304 K CA 1.413 57.709 56.287 0.014 0.000 0.952 304 K CB -0.044 32.464 32.500 0.012 0.000 0.736 304 K HN 0.722 nan 8.250 nan 0.000 0.453 305 S N 0.528 116.243 115.700 0.026 0.000 2.468 305 S HA 0.025 4.502 4.470 0.012 0.000 0.226 305 S C 1.908 176.522 174.600 0.024 0.000 1.051 305 S CA 0.159 58.377 58.200 0.030 0.000 0.943 305 S CB -0.240 62.993 63.200 0.055 0.000 0.810 305 S HN 0.415 nan 8.310 nan 0.000 0.509 306 I N -2.303 118.282 120.570 0.025 0.000 4.288 306 I HA 0.624 4.802 4.170 0.012 0.000 0.331 306 I C 1.160 177.279 176.117 0.004 0.000 1.322 306 I CA 0.039 61.340 61.300 0.001 0.000 1.149 306 I CB 0.380 38.369 38.000 -0.018 0.000 1.112 306 I HN 0.467 nan 8.210 nan 0.000 0.403 307 G N 2.572 111.382 108.800 0.017 0.000 2.503 307 G HA2 -0.291 3.676 3.960 0.012 0.000 0.235 307 G HA3 -0.291 3.676 3.960 0.012 0.000 0.235 307 G C -0.525 174.394 174.900 0.031 0.000 1.179 307 G CA 0.080 45.191 45.100 0.018 0.000 0.944 307 G HN 0.461 nan 8.290 nan 0.000 0.580 308 N N 1.022 119.743 118.700 0.035 0.000 2.438 308 N HA 0.318 5.065 4.740 0.012 0.000 0.267 308 N C 1.472 177.027 175.510 0.075 0.000 1.222 308 N CA 0.709 53.788 53.050 0.047 0.000 0.930 308 N CB 1.280 39.794 38.487 0.045 0.000 1.083 308 N HN 0.614 nan 8.380 nan 0.000 0.476 309 V N 3.297 123.261 119.914 0.083 0.000 3.235 309 V HA -0.093 4.034 4.120 0.012 0.000 0.259 309 V C 1.834 178.048 176.094 0.201 0.000 1.133 309 V CA 1.078 63.460 62.300 0.137 0.000 1.128 309 V CB -0.129 31.745 31.823 0.086 0.000 0.757 309 V HN 0.731 nan 8.190 nan 0.000 0.469 310 V N -2.390 117.610 119.914 0.144 0.000 3.650 310 V HA 0.251 4.379 4.120 0.012 0.000 0.271 310 V C 0.616 176.801 176.094 0.151 0.000 1.281 310 V CA 0.287 62.689 62.300 0.169 0.000 1.120 310 V CB -0.073 31.810 31.823 0.100 0.000 0.856 310 V HN 0.439 nan 8.190 nan 0.000 0.443 311 D N 2.476 122.948 120.400 0.119 0.000 2.339 311 D HA 0.297 4.944 4.640 0.012 0.000 0.241 311 D C -1.050 175.303 176.300 0.088 0.000 1.183 311 D CA -2.311 51.745 54.000 0.093 0.000 0.859 311 D CB 1.781 42.620 40.800 0.065 0.000 1.067 311 D HN 0.183 nan 8.370 nan 0.000 0.484 312 P HA -0.151 nan 4.420 nan 0.000 0.218 312 P C 1.514 178.857 177.300 0.072 0.000 1.149 312 P CA 0.425 63.571 63.100 0.077 0.000 0.817 312 P CB 0.363 32.111 31.700 0.079 0.000 0.785 313 V N 1.056 121.000 119.914 0.050 0.000 2.295 313 V HA -0.244 3.883 4.120 0.012 0.000 0.246 313 V C 2.637 178.758 176.094 0.045 0.000 1.049 313 V CA 2.451 64.775 62.300 0.039 0.000 1.024 313 V CB -1.722 30.110 31.823 0.014 0.000 0.648 313 V HN 0.176 nan 8.190 nan 0.000 0.447 314 N N 0.176 118.904 118.700 0.046 0.000 2.120 314 N HA -0.122 4.625 4.740 0.012 0.000 0.188 314 N C 1.663 177.209 175.510 0.059 0.000 1.024 314 N CA 1.503 54.578 53.050 0.041 0.000 0.852 314 N CB -0.298 38.212 38.487 0.040 0.000 1.003 314 N HN 0.452 nan 8.380 nan 0.000 0.424 315 L N -0.589 120.701 121.223 0.111 0.000 2.083 315 L HA -0.113 4.235 4.340 0.012 0.000 0.209 315 L C 2.195 179.199 176.870 0.222 0.000 1.083 315 L CA 0.664 55.633 54.840 0.214 0.000 0.752 315 L CB -0.421 41.752 42.059 0.190 0.000 0.899 315 L HN 0.069 nan 8.230 nan 0.000 0.433 316 V N -0.308 119.690 119.914 0.140 0.000 2.358 316 V HA -0.276 3.851 4.120 0.012 0.000 0.246 316 V C 2.068 178.219 176.094 0.095 0.000 1.047 316 V CA 1.849 64.225 62.300 0.127 0.000 1.035 316 V CB -0.474 31.408 31.823 0.099 0.000 0.658 316 V HN 0.426 nan 8.190 nan 0.000 0.452 317 D N -0.261 120.172 120.400 0.054 0.000 2.178 317 D HA -0.115 4.532 4.640 0.012 0.000 0.201 317 D C 2.233 178.525 176.300 -0.014 0.000 0.980 317 D CA 1.739 55.751 54.000 0.020 0.000 0.842 317 D CB -0.163 40.641 40.800 0.006 0.000 0.948 317 D HN 0.432 nan 8.370 nan 0.000 0.472 318 T N -0.553 113.963 114.554 -0.062 0.000 2.852 318 T HA 0.009 4.366 4.350 0.012 0.000 0.256 318 T C 1.621 176.168 174.700 -0.255 0.000 1.038 318 T CA 0.622 62.577 62.100 -0.242 0.000 1.141 318 T CB -0.186 68.381 68.868 -0.501 0.000 0.869 318 T HN 0.113 nan 8.240 nan 0.000 0.439 319 F N 0.939 120.947 119.950 0.097 0.000 2.717 319 F HA 0.465 4.999 4.527 0.011 0.000 0.295 319 F C 1.474 177.340 175.800 0.110 0.000 1.117 319 F CA 0.113 58.174 58.000 0.101 0.000 1.361 319 F CB 0.356 39.339 39.000 -0.029 0.000 1.112 319 F HN 0.338 nan 8.300 nan 0.000 0.594 320 G N 0.920 109.858 108.800 0.230 0.000 2.712 320 G HA2 -0.170 3.798 3.960 0.012 0.000 0.686 320 G HA3 -0.170 3.798 3.960 0.012 0.000 0.686 320 G C -0.008 175.000 174.900 0.179 0.000 1.181 320 G CA -0.413 44.792 45.100 0.175 0.000 0.762 320 G HN 0.150 nan 8.290 nan 0.000 0.641 321 L N 0.702 122.009 121.223 0.140 0.000 1.994 321 L HA 0.064 4.411 4.340 0.012 0.000 0.208 321 L C 2.289 179.259 176.870 0.167 0.000 1.071 321 L CA 3.076 57.999 54.840 0.139 0.000 0.745 321 L CB -0.519 41.606 42.059 0.110 0.000 0.892 321 L HN 0.659 nan 8.230 nan 0.000 0.431 322 D N -1.076 119.433 120.400 0.182 0.000 2.219 322 D HA -0.165 4.483 4.640 0.012 0.000 0.205 322 D C 2.209 178.676 176.300 0.278 0.000 0.970 322 D CA 0.918 55.058 54.000 0.233 0.000 0.851 322 D CB 0.020 40.973 40.800 0.255 0.000 0.943 322 D HN 0.433 nan 8.370 nan 0.000 0.488 323 Q N 0.069 120.027 119.800 0.263 0.000 2.050 323 Q HA -0.069 4.278 4.340 0.012 0.000 0.202 323 Q C 2.377 178.501 176.000 0.206 0.000 0.980 323 Q CA 0.654 56.605 55.803 0.246 0.000 0.840 323 Q CB -0.347 28.533 28.738 0.236 0.000 0.898 323 Q HN 0.141 nan 8.270 nan 0.000 0.424 324 V N 0.509 120.521 119.914 0.165 0.000 2.358 324 V HA -0.260 3.868 4.120 0.012 0.000 0.246 324 V C 2.138 178.326 176.094 0.158 0.000 1.047 324 V CA 1.859 64.229 62.300 0.116 0.000 1.035 324 V CB -0.447 31.439 31.823 0.105 0.000 0.658 324 V HN 0.294 nan 8.190 nan 0.000 0.452 325 R N -1.062 119.543 120.500 0.174 0.000 2.091 325 R HA -0.221 4.127 4.340 0.012 0.000 0.238 325 R C 2.349 178.738 176.300 0.150 0.000 1.136 325 R CA 2.261 58.459 56.100 0.163 0.000 0.959 325 R CB -0.556 29.853 30.300 0.181 0.000 0.856 325 R HN 0.653 nan 8.270 nan 0.000 0.437 326 Y N 0.454 120.800 120.300 0.076 0.000 2.163 326 Y HA -0.251 4.306 4.550 0.012 0.000 0.288 326 Y C 2.034 177.906 175.900 -0.046 0.000 1.136 326 Y CA 1.483 59.586 58.100 0.005 0.000 1.147 326 Y CB -0.456 37.997 38.460 -0.011 0.000 0.987 326 Y HN 0.012 nan 8.280 nan 0.000 0.509 327 F N 0.515 120.377 119.950 -0.148 0.000 2.095 327 F HA -0.256 4.278 4.527 0.012 0.000 0.298 327 F C 1.843 177.456 175.800 -0.313 0.000 1.104 327 F CA 1.943 59.776 58.000 -0.279 0.000 1.232 327 F CB -0.581 38.289 39.000 -0.217 0.000 0.987 327 F HN 0.059 nan 8.300 nan 0.000 0.475 328 L N -0.160 120.949 121.223 -0.190 0.000 2.131 328 L HA -0.201 4.146 4.340 0.012 0.000 0.210 328 L C 2.220 178.991 176.870 -0.165 0.000 1.092 328 L CA 0.947 55.653 54.840 -0.223 0.000 0.759 328 L CB -0.627 41.462 42.059 0.050 0.000 0.903 328 L HN 0.261 nan 8.230 nan 0.000 0.435 329 L N -0.902 120.194 121.223 -0.212 0.000 2.446 329 L HA -0.014 4.333 4.340 0.012 0.000 0.219 329 L C 2.493 179.161 176.870 -0.336 0.000 1.116 329 L CA 0.141 54.854 54.840 -0.213 0.000 0.844 329 L CB -0.116 41.817 42.059 -0.209 0.000 0.970 329 L HN 0.189 nan 8.230 nan 0.000 0.457 330 R N 0.462 120.619 120.500 -0.571 0.000 2.142 330 R HA -0.056 4.291 4.340 0.012 0.000 0.204 330 R C 2.024 178.026 176.300 -0.497 0.000 1.059 330 R CA 0.898 56.628 56.100 -0.617 0.000 1.055 330 R CB -0.013 29.630 30.300 -1.094 0.000 0.976 330 R HN 0.048 nan 8.270 nan 0.000 0.483 331 E N -0.293 119.507 120.200 -0.666 0.000 2.077 331 E HA -0.013 4.344 4.350 0.012 0.000 0.193 331 E C -0.483 175.868 176.600 -0.415 0.000 0.989 331 E CA 1.090 57.110 56.400 -0.634 0.000 0.800 331 E CB 0.205 29.211 29.700 -1.157 0.000 0.746 331 E HN 0.104 nan 8.360 nan 0.000 0.452 332 V N 2.336 122.020 119.914 -0.384 0.000 2.417 332 V HA 0.329 4.457 4.120 0.012 0.000 0.291 332 V C -2.385 173.534 176.094 -0.291 0.000 1.024 332 V CA -2.037 60.096 62.300 -0.278 0.000 0.861 332 V CB 1.450 33.119 31.823 -0.257 0.000 0.985 332 V HN 0.097 nan 8.190 nan 0.000 0.436 333 P HA 0.050 nan 4.420 nan 0.000 0.263 333 P C -0.507 176.525 177.300 -0.448 0.000 1.195 333 P CA -0.058 62.490 63.100 -0.919 0.000 0.762 333 P CB 0.094 31.456 31.700 -0.563 0.000 0.799 334 F N 3.579 123.214 119.950 -0.525 0.000 2.533 334 F HA 0.344 4.878 4.527 0.012 0.000 0.378 334 F C 1.565 177.478 175.800 0.187 0.000 1.070 334 F CA 1.911 59.899 58.000 -0.021 0.000 1.172 334 F CB -0.284 38.724 39.000 0.014 0.000 1.085 334 F HN 0.652 nan 8.300 nan 0.000 0.552 335 G N 3.867 112.548 108.800 -0.198 0.000 2.352 335 G HA2 -0.185 3.783 3.960 0.012 0.000 0.204 335 G HA3 -0.185 3.783 3.960 0.012 0.000 0.204 335 G C 0.117 174.947 174.900 -0.118 0.000 1.004 335 G CA -0.286 44.736 45.100 -0.129 0.000 0.648 335 G HN 0.579 nan 8.290 nan 0.000 0.491 336 Q N 0.862 120.614 119.800 -0.080 0.000 2.221 336 Q HA 0.498 4.845 4.340 0.012 0.000 0.242 336 Q C -0.921 175.063 176.000 -0.027 0.000 0.940 336 Q CA -0.838 54.927 55.803 -0.064 0.000 0.896 336 Q CB 1.100 29.789 28.738 -0.081 0.000 1.226 336 Q HN 0.270 nan 8.270 nan 0.000 0.463 337 D N 0.299 120.693 120.400 -0.010 0.000 2.341 337 D HA 0.421 5.069 4.640 0.012 0.000 0.245 337 D C -0.251 176.039 176.300 -0.016 0.000 1.106 337 D CA 0.306 54.324 54.000 0.030 0.000 0.905 337 D CB 1.320 42.148 40.800 0.046 0.000 1.202 337 D HN 0.647 nan 8.370 nan 0.000 0.426 338 G N -0.761 108.026 108.800 -0.022 0.000 2.695 338 G HA2 0.592 4.559 3.960 0.012 0.000 0.290 338 G HA3 0.592 4.559 3.960 0.012 0.000 0.290 338 G C -1.205 173.684 174.900 -0.018 0.000 1.410 338 G CA -0.634 44.430 45.100 -0.060 0.000 0.844 338 G HN 0.472 nan 8.290 nan 0.000 0.478 339 S N -1.248 114.451 115.700 -0.001 0.000 2.618 339 S HA 0.884 5.361 4.470 0.012 0.000 0.277 339 S C -1.058 173.624 174.600 0.137 0.000 1.138 339 S CA -0.799 57.426 58.200 0.041 0.000 0.844 339 S CB 1.833 65.021 63.200 -0.020 0.000 1.127 339 S HN 1.892 nan 8.310 nan 0.000 0.474 340 Y N -0.507 119.790 120.300 -0.005 0.000 2.638 340 Y HA 0.841 5.398 4.550 0.012 0.000 0.335 340 Y C -1.154 174.749 175.900 0.004 0.000 1.155 340 Y CA -0.970 57.167 58.100 0.061 0.000 1.046 340 Y CB 0.820 39.398 38.460 0.196 0.000 1.303 340 Y HN 0.996 nan 8.280 nan 0.000 0.460 341 N N -1.017 117.703 118.700 0.034 0.000 3.204 341 N HA 0.193 4.941 4.740 0.012 0.000 0.285 341 N C 0.162 175.667 175.510 -0.009 0.000 1.536 341 N CA -0.456 52.548 53.050 -0.077 0.000 0.832 341 N CB 1.025 39.458 38.487 -0.089 0.000 1.645 341 N HN 0.918 nan 8.380 nan 0.000 0.586 342 E N -0.515 119.673 120.200 -0.020 0.000 2.070 342 E HA -0.262 4.095 4.350 0.012 0.000 0.197 342 E C 0.153 176.698 176.600 -0.091 0.000 1.004 342 E CA 1.912 58.303 56.400 -0.015 0.000 0.805 342 E CB -0.143 29.586 29.700 0.048 0.000 0.744 342 E HN 0.531 nan 8.360 nan 0.000 0.451 343 D N -0.172 120.198 120.400 -0.050 0.000 2.144 343 D HA -0.128 4.519 4.640 0.012 0.000 0.199 343 D C 1.796 178.056 176.300 -0.067 0.000 0.984 343 D CA 1.202 55.177 54.000 -0.042 0.000 0.834 343 D CB -0.219 40.577 40.800 -0.006 0.000 0.955 343 D HN 0.307 nan 8.370 nan 0.000 0.465 344 A N 0.754 123.541 122.820 -0.054 0.000 1.930 344 A HA -0.112 4.215 4.320 0.012 0.000 0.217 344 A C 2.350 179.862 177.584 -0.119 0.000 1.175 344 A CA 0.750 52.799 52.037 0.020 0.000 0.627 344 A CB -0.567 18.540 19.000 0.178 0.000 0.815 344 A HN 0.174 nan 8.150 nan 0.000 0.443 345 I N -0.467 119.755 120.570 -0.580 0.000 2.202 345 I HA -0.231 3.946 4.170 0.012 0.000 0.242 345 I C 2.285 178.012 176.117 -0.650 0.000 1.091 345 I CA 1.253 61.879 61.300 -1.124 0.000 1.368 345 I CB -0.376 36.655 38.000 -1.614 0.000 1.058 345 I HN 0.272 nan 8.210 nan 0.000 0.410 346 I N 0.943 121.234 120.570 -0.466 0.000 2.163 346 I HA -0.236 3.942 4.170 0.012 0.000 0.243 346 I C 2.718 178.793 176.117 -0.071 0.000 1.085 346 I CA 1.764 62.929 61.300 -0.225 0.000 1.347 346 I CB -0.960 36.974 38.000 -0.109 0.000 1.044 346 I HN 0.273 nan 8.210 nan 0.000 0.408 347 G N 0.530 109.301 108.800 -0.048 0.000 2.446 347 G HA2 -0.325 3.643 3.960 0.012 0.000 0.217 347 G HA3 -0.325 3.643 3.960 0.012 0.000 0.217 347 G C 1.745 176.665 174.900 0.034 0.000 1.168 347 G CA 0.954 46.061 45.100 0.013 0.000 0.771 347 G HN 0.195 nan 8.290 nan 0.000 0.551 348 R N 0.017 120.545 120.500 0.047 0.000 2.092 348 R HA 0.057 4.404 4.340 0.012 0.000 0.231 348 R C 2.599 178.955 176.300 0.094 0.000 1.119 348 R CA 1.208 57.376 56.100 0.114 0.000 0.970 348 R CB -0.781 29.688 30.300 0.282 0.000 0.864 348 R HN 0.245 nan 8.270 nan 0.000 0.440 349 V N 1.118 121.055 119.914 0.037 0.000 2.307 349 V HA -0.194 3.933 4.120 0.012 0.000 0.245 349 V C 1.646 177.784 176.094 0.074 0.000 1.045 349 V CA 2.025 64.356 62.300 0.052 0.000 1.024 349 V CB -0.531 31.320 31.823 0.047 0.000 0.651 349 V HN 0.371 nan 8.190 nan 0.000 0.449 350 N N 0.252 119.004 118.700 0.087 0.000 2.216 350 N HA -0.029 4.719 4.740 0.012 0.000 0.183 350 N C 1.732 177.289 175.510 0.078 0.000 1.017 350 N CA 1.530 54.640 53.050 0.101 0.000 0.861 350 N CB -0.330 38.226 38.487 0.114 0.000 0.986 350 N HN 0.488 nan 8.380 nan 0.000 0.428 351 A N 0.976 123.837 122.820 0.068 0.000 1.850 351 A HA -0.025 4.302 4.320 0.012 0.000 0.212 351 A C 1.735 179.378 177.584 0.098 0.000 1.208 351 A CA 1.352 53.434 52.037 0.075 0.000 0.609 351 A CB -0.485 18.556 19.000 0.068 0.000 0.860 351 A HN 0.088 nan 8.150 nan 0.000 0.448 352 D N -0.030 120.416 120.400 0.076 0.000 2.103 352 D HA -0.026 4.622 4.640 0.012 0.000 0.199 352 D C 1.955 178.365 176.300 0.184 0.000 0.978 352 D CA 1.089 55.169 54.000 0.133 0.000 0.829 352 D CB -0.127 40.541 40.800 -0.220 0.000 0.981 352 D HN 0.400 nan 8.370 nan 0.000 0.464 353 L N 0.112 121.278 121.223 -0.095 0.000 2.121 353 L HA 0.169 4.517 4.340 0.012 0.000 0.200 353 L C 2.410 179.183 176.870 -0.162 0.000 1.077 353 L CA 0.801 55.452 54.840 -0.315 0.000 0.766 353 L CB -0.485 41.316 42.059 -0.430 0.000 0.931 353 L HN -0.033 nan 8.230 nan 0.000 0.452 354 A N 0.212 123.045 122.820 0.022 0.000 1.898 354 A HA -0.207 4.120 4.320 0.012 0.000 0.216 354 A C 2.023 179.649 177.584 0.071 0.000 1.181 354 A CA 2.292 54.395 52.037 0.110 0.000 0.620 354 A CB -0.577 18.500 19.000 0.129 0.000 0.819 354 A HN 0.479 nan 8.150 nan 0.000 0.442 355 N N -0.953 117.779 118.700 0.054 0.000 2.319 355 N HA -0.060 4.688 4.740 0.012 0.000 0.189 355 N C 1.712 177.234 175.510 0.020 0.000 1.042 355 N CA 1.486 54.561 53.050 0.042 0.000 0.879 355 N CB -0.313 38.207 38.487 0.054 0.000 1.052 355 N HN 0.288 nan 8.380 nan 0.000 0.446 356 E N -0.176 120.053 120.200 0.050 0.000 2.038 356 E HA -0.107 4.251 4.350 0.012 0.000 0.195 356 E C 1.774 178.297 176.600 -0.129 0.000 1.000 356 E CA 1.125 57.535 56.400 0.018 0.000 0.803 356 E CB -0.366 29.439 29.700 0.175 0.000 0.750 356 E HN 0.381 nan 8.360 nan 0.000 0.448 357 L N -0.821 120.300 121.223 -0.171 0.000 2.200 357 L HA 0.297 4.644 4.340 0.012 0.000 0.200 357 L C 2.108 178.908 176.870 -0.117 0.000 1.072 357 L CA 1.976 56.644 54.840 -0.288 0.000 0.787 357 L CB -0.891 40.884 42.059 -0.474 0.000 0.957 357 L HN 0.190 nan 8.230 nan 0.000 0.459 358 G N -0.210 108.575 108.800 -0.025 0.000 2.421 358 G HA2 -0.293 3.674 3.960 0.012 0.000 0.216 358 G HA3 -0.293 3.674 3.960 0.012 0.000 0.216 358 G C 1.348 176.271 174.900 0.038 0.000 1.171 358 G CA 0.908 46.082 45.100 0.124 0.000 0.775 358 G HN 0.452 nan 8.290 nan 0.000 0.543 359 N N 0.166 118.862 118.700 -0.007 0.000 2.270 359 N HA -0.040 4.708 4.740 0.012 0.000 0.181 359 N C 2.026 177.463 175.510 -0.122 0.000 1.016 359 N CA 0.645 53.668 53.050 -0.044 0.000 0.870 359 N CB -0.402 38.065 38.487 -0.034 0.000 0.979 359 N HN 0.288 nan 8.380 nan 0.000 0.431 360 L N 1.054 122.184 121.223 -0.154 0.000 2.017 360 L HA -0.059 4.288 4.340 0.012 0.000 0.208 360 L C 2.048 178.778 176.870 -0.234 0.000 1.073 360 L CA 1.636 56.323 54.840 -0.256 0.000 0.745 360 L CB -0.807 41.124 42.059 -0.214 0.000 0.894 360 L HN 0.128 nan 8.230 nan 0.000 0.432 361 A N -1.121 121.622 122.820 -0.129 0.000 1.873 361 A HA -0.252 4.075 4.320 0.012 0.000 0.215 361 A C 2.270 179.817 177.584 -0.062 0.000 1.186 361 A CA 1.685 53.676 52.037 -0.078 0.000 0.616 361 A CB -0.735 18.257 19.000 -0.014 0.000 0.823 361 A HN 0.576 nan 8.150 nan 0.000 0.442 362 Q N -0.054 119.718 119.800 -0.046 0.000 2.079 362 Q HA -0.099 4.248 4.340 0.012 0.000 0.200 362 Q C 2.149 178.131 176.000 -0.029 0.000 0.974 362 Q CA 1.909 57.698 55.803 -0.024 0.000 0.840 362 Q CB -0.291 28.443 28.738 -0.006 0.000 0.898 362 Q HN 0.647 nan 8.270 nan 0.000 0.430 363 R N -0.381 120.070 120.500 -0.082 0.000 2.081 363 R HA -0.093 4.254 4.340 0.012 0.000 0.235 363 R C 2.522 178.840 176.300 0.029 0.000 1.131 363 R CA 1.619 57.689 56.100 -0.050 0.000 0.960 363 R CB -0.304 29.887 30.300 -0.183 0.000 0.856 363 R HN 0.460 nan 8.270 nan 0.000 0.436 364 S N 0.587 116.238 115.700 -0.081 0.000 2.395 364 S HA -0.029 4.449 4.470 0.012 0.000 0.225 364 S C 2.018 176.659 174.600 0.069 0.000 1.027 364 S CA 0.654 58.886 58.200 0.053 0.000 0.965 364 S CB -0.324 62.865 63.200 -0.018 0.000 0.812 364 S HN 0.182 nan 8.310 nan 0.000 0.482 365 L N 1.518 122.755 121.223 0.023 0.000 2.217 365 L HA 0.019 4.366 4.340 0.012 0.000 0.211 365 L C 3.020 179.921 176.870 0.053 0.000 1.107 365 L CA 1.112 55.969 54.840 0.030 0.000 0.783 365 L CB -0.555 41.509 42.059 0.008 0.000 0.919 365 L HN 0.426 nan 8.230 nan 0.000 0.442 366 S N -0.157 115.582 115.700 0.064 0.000 2.383 366 S HA -0.138 4.339 4.470 0.012 0.000 0.227 366 S C 2.044 176.717 174.600 0.121 0.000 1.026 366 S CA 1.086 59.334 58.200 0.079 0.000 0.981 366 S CB -0.046 63.198 63.200 0.073 0.000 0.818 366 S HN 0.298 nan 8.310 nan 0.000 0.472 367 M N 0.455 120.159 119.600 0.172 0.000 2.229 367 M HA -0.043 4.445 4.480 0.012 0.000 0.264 367 M C 2.006 178.424 176.300 0.197 0.000 1.063 367 M CA 0.937 56.382 55.300 0.242 0.000 1.114 367 M CB -0.299 32.511 32.600 0.350 0.000 1.387 367 M HN 0.222 nan 8.290 nan 0.000 0.420 368 V N 0.209 120.199 119.914 0.127 0.000 2.358 368 V HA -0.215 3.912 4.120 0.012 0.000 0.246 368 V C 2.564 178.710 176.094 0.088 0.000 1.047 368 V CA 2.015 64.370 62.300 0.091 0.000 1.035 368 V CB -1.023 30.834 31.823 0.057 0.000 0.658 368 V HN 0.502 nan 8.190 nan 0.000 0.452 369 A N -0.696 122.171 122.820 0.079 0.000 1.968 369 A HA -0.148 4.180 4.320 0.012 0.000 0.217 369 A C 2.276 179.903 177.584 0.071 0.000 1.169 369 A CA 1.599 53.674 52.037 0.064 0.000 0.638 369 A CB -0.233 18.797 19.000 0.050 0.000 0.812 369 A HN 0.537 nan 8.150 nan 0.000 0.446 370 K N -1.310 119.146 120.400 0.092 0.000 2.276 370 K HA 0.074 4.402 4.320 0.012 0.000 0.198 370 K C 0.964 177.625 176.600 0.102 0.000 1.052 370 K CA 1.174 57.514 56.287 0.088 0.000 0.984 370 K CB 0.082 32.635 32.500 0.089 0.000 0.836 370 K HN 0.544 nan 8.250 nan 0.000 0.490 371 N N -0.576 118.215 118.700 0.151 0.000 2.332 371 N HA 0.078 4.826 4.740 0.012 0.000 0.190 371 N C 0.345 175.972 175.510 0.196 0.000 1.117 371 N CA 0.043 53.204 53.050 0.185 0.000 0.883 371 N CB 0.775 39.443 38.487 0.301 0.000 1.089 371 N HN -0.108 nan 8.380 nan 0.000 0.480 372 L N 0.371 121.692 121.223 0.163 0.000 3.014 372 L HA 0.387 4.734 4.340 0.012 0.000 0.263 372 L C 0.671 177.591 176.870 0.083 0.000 1.207 372 L CA 0.289 55.203 54.840 0.125 0.000 1.017 372 L CB -0.467 41.653 42.059 0.102 0.000 1.360 372 L HN 0.265 nan 8.230 nan 0.000 0.560 373 G N 1.202 110.047 108.800 0.075 0.000 2.305 373 G HA2 -0.225 3.742 3.960 0.012 0.000 0.287 373 G HA3 -0.225 3.742 3.960 0.012 0.000 0.287 373 G C 0.984 175.912 174.900 0.046 0.000 1.036 373 G CA 0.488 45.620 45.100 0.054 0.000 0.887 373 G HN 0.933 nan 8.290 nan 0.000 0.505 374 A N -3.596 119.255 122.820 0.050 0.000 2.925 374 A HA 0.315 4.642 4.320 0.012 0.000 0.265 374 A C 1.217 178.824 177.584 0.037 0.000 1.419 374 A CA 2.051 54.113 52.037 0.041 0.000 0.807 374 A CB -1.554 17.465 19.000 0.032 0.000 1.043 374 A HN 2.656 nan 8.150 nan 0.000 0.600 375 A N -0.858 121.988 122.820 0.044 0.000 2.475 375 A HA 0.715 5.043 4.320 0.012 0.000 0.301 375 A C -0.044 177.569 177.584 0.049 0.000 1.059 375 A CA 0.059 52.122 52.037 0.042 0.000 0.710 375 A CB 1.431 20.455 19.000 0.040 0.000 1.288 375 A HN 1.386 nan 8.150 nan 0.000 0.408 376 V N 4.170 124.117 119.914 0.054 0.000 2.493 376 V HA 0.168 4.295 4.120 0.012 0.000 0.292 376 V C -1.698 174.456 176.094 0.100 0.000 1.016 376 V CA -0.443 61.904 62.300 0.078 0.000 1.097 376 V CB 0.287 32.165 31.823 0.092 0.000 0.947 376 V HN 0.796 nan 8.190 nan 0.000 0.479 377 P HA 0.080 nan 4.420 nan 0.000 0.271 377 P C -0.664 176.679 177.300 0.072 0.000 1.218 377 P CA -0.316 62.823 63.100 0.065 0.000 0.780 377 P CB 0.708 32.411 31.700 0.005 0.000 0.901 378 D N 3.283 123.675 120.400 -0.013 0.000 2.336 378 D HA 0.209 4.857 4.640 0.012 0.000 0.249 378 D C -1.918 174.272 176.300 -0.184 0.000 1.213 378 D CA -2.103 51.839 54.000 -0.097 0.000 0.870 378 D CB 0.053 40.812 40.800 -0.068 0.000 1.076 378 D HN 0.207 nan 8.370 nan 0.000 0.483 379 P HA 0.232 nan 4.420 nan 0.000 0.274 379 P C 0.228 177.285 177.300 -0.405 0.000 1.246 379 P CA -0.462 62.377 63.100 -0.435 0.000 0.795 379 P CB 1.138 32.379 31.700 -0.765 0.000 1.006 380 G N 0.228 108.785 108.800 -0.405 0.000 2.773 380 G HA2 0.180 4.147 3.960 0.012 0.000 0.186 380 G HA3 0.180 4.147 3.960 0.012 0.000 0.186 380 G C -0.573 174.041 174.900 -0.478 0.000 1.411 380 G CA -0.399 44.502 45.100 -0.331 0.000 1.054 380 G HN 0.606 nan 8.290 nan 0.000 0.579 381 E N -0.412 119.607 120.200 -0.302 0.000 2.344 381 E HA 0.206 4.563 4.350 0.012 0.000 0.270 381 E C -0.917 175.529 176.600 -0.257 0.000 1.021 381 E CA -0.367 55.898 56.400 -0.226 0.000 0.887 381 E CB 0.250 29.898 29.700 -0.088 0.000 0.997 381 E HN 0.137 nan 8.360 nan 0.000 0.429 382 F N 3.229 123.178 119.950 -0.001 0.000 2.438 382 F HA 0.110 4.644 4.527 0.012 0.000 0.356 382 F C 1.269 177.085 175.800 0.026 0.000 1.099 382 F CA -0.378 57.635 58.000 0.021 0.000 1.185 382 F CB 1.067 40.078 39.000 0.019 0.000 1.115 382 F HN 0.404 nan 8.300 nan 0.000 0.526 383 T N -1.481 113.200 114.554 0.211 0.000 2.810 383 T HA 0.139 4.497 4.350 0.012 0.000 0.277 383 T C 0.910 175.694 174.700 0.141 0.000 0.973 383 T CA -0.829 61.355 62.100 0.139 0.000 0.949 383 T CB 0.867 69.800 68.868 0.108 0.000 1.075 383 T HN 0.471 nan 8.240 nan 0.000 0.537 384 D N 0.269 120.728 120.400 0.098 0.000 2.182 384 D HA -0.073 4.574 4.640 0.012 0.000 0.201 384 D C 1.942 178.297 176.300 0.092 0.000 0.986 384 D CA 1.248 55.295 54.000 0.078 0.000 0.847 384 D CB -0.144 40.691 40.800 0.058 0.000 0.942 384 D HN 0.647 nan 8.370 nan 0.000 0.467 385 E N 0.673 120.953 120.200 0.133 0.000 2.072 385 E HA -0.102 4.255 4.350 0.012 0.000 0.190 385 E C 1.660 178.379 176.600 0.199 0.000 0.982 385 E CA 0.857 57.371 56.400 0.190 0.000 0.803 385 E CB -0.091 29.758 29.700 0.247 0.000 0.755 385 E HN 0.256 nan 8.360 nan 0.000 0.453 386 D N -0.147 120.400 120.400 0.245 0.000 2.117 386 D HA -0.124 4.523 4.640 0.012 0.000 0.197 386 D C 1.827 178.133 176.300 0.010 0.000 0.987 386 D CA 1.581 55.681 54.000 0.166 0.000 0.829 386 D CB -0.648 40.404 40.800 0.419 0.000 0.961 386 D HN 0.161 nan 8.370 nan 0.000 0.460 387 T N 0.968 115.545 114.554 0.039 0.000 2.746 387 T HA -0.085 4.272 4.350 0.012 0.000 0.267 387 T C 2.089 176.756 174.700 -0.054 0.000 1.039 387 T CA 1.524 63.601 62.100 -0.039 0.000 1.142 387 T CB -0.304 68.565 68.868 0.002 0.000 0.866 387 T HN 0.225 nan 8.240 nan 0.000 0.444 388 A N 0.993 123.801 122.820 -0.020 0.000 1.969 388 A HA 0.034 4.362 4.320 0.012 0.000 0.218 388 A C 2.224 179.775 177.584 -0.056 0.000 1.169 388 A CA 1.094 53.118 52.037 -0.022 0.000 0.635 388 A CB -0.662 18.345 19.000 0.012 0.000 0.810 388 A HN 0.396 nan 8.150 nan 0.000 0.445 389 L N -0.428 120.732 121.223 -0.105 0.000 2.044 389 L HA 0.012 4.359 4.340 0.012 0.000 0.205 389 L C 2.236 179.011 176.870 -0.159 0.000 1.075 389 L CA 1.508 56.247 54.840 -0.168 0.000 0.747 389 L CB -0.453 41.384 42.059 -0.369 0.000 0.903 389 L HN 0.372 nan 8.230 nan 0.000 0.435 390 L N -0.562 120.559 121.223 -0.171 0.000 2.083 390 L HA -0.166 4.181 4.340 0.012 0.000 0.209 390 L C 2.637 179.434 176.870 -0.122 0.000 1.083 390 L CA 1.083 55.827 54.840 -0.160 0.000 0.752 390 L CB -0.866 41.067 42.059 -0.211 0.000 0.899 390 L HN 0.379 nan 8.230 nan 0.000 0.433 391 A N -0.015 122.744 122.820 -0.102 0.000 1.933 391 A HA -0.145 4.182 4.320 0.012 0.000 0.218 391 A C 2.516 180.065 177.584 -0.059 0.000 1.175 391 A CA 1.640 53.633 52.037 -0.073 0.000 0.628 391 A CB -0.585 18.382 19.000 -0.056 0.000 0.814 391 A HN 0.398 nan 8.150 nan 0.000 0.444 392 A N -0.308 122.477 122.820 -0.059 0.000 1.930 392 A HA 0.239 4.567 4.320 0.012 0.000 0.217 392 A C 2.438 179.992 177.584 -0.051 0.000 1.175 392 A CA 1.828 53.839 52.037 -0.045 0.000 0.627 392 A CB -0.797 18.180 19.000 -0.039 0.000 0.815 392 A HN 0.958 nan 8.150 nan 0.000 0.443 393 A N -0.108 122.669 122.820 -0.072 0.000 1.929 393 A HA -0.091 4.237 4.320 0.012 0.000 0.216 393 A C 1.696 179.239 177.584 -0.068 0.000 1.176 393 A CA 1.634 53.626 52.037 -0.075 0.000 0.628 393 A CB -0.420 18.521 19.000 -0.098 0.000 0.816 393 A HN 0.405 nan 8.150 nan 0.000 0.444 394 D N 0.195 120.553 120.400 -0.070 0.000 2.219 394 D HA 0.016 4.664 4.640 0.012 0.000 0.205 394 D C 1.937 178.206 176.300 -0.052 0.000 0.970 394 D CA 1.270 55.232 54.000 -0.063 0.000 0.851 394 D CB -0.231 40.529 40.800 -0.067 0.000 0.943 394 D HN 0.429 nan 8.370 nan 0.000 0.488 395 A N 0.132 122.925 122.820 -0.045 0.000 2.167 395 A HA 0.043 4.370 4.320 0.012 0.000 0.214 395 A C 2.196 179.761 177.584 -0.031 0.000 1.151 395 A CA 0.139 52.155 52.037 -0.035 0.000 0.735 395 A CB -0.413 18.570 19.000 -0.028 0.000 0.802 395 A HN 0.165 nan 8.150 nan 0.000 0.467 396 L N -1.056 120.147 121.223 -0.033 0.000 2.017 396 L HA -0.194 4.153 4.340 0.012 0.000 0.208 396 L C 2.515 179.365 176.870 -0.034 0.000 1.073 396 L CA 1.293 56.120 54.840 -0.021 0.000 0.745 396 L CB -0.494 41.550 42.059 -0.025 0.000 0.894 396 L HN 0.487 nan 8.230 nan 0.000 0.432 397 L N 0.040 121.221 121.223 -0.071 0.000 2.013 397 L HA -0.270 4.077 4.340 0.012 0.000 0.212 397 L C 2.403 179.242 176.870 -0.053 0.000 1.073 397 L CA 1.897 56.672 54.840 -0.110 0.000 0.753 397 L CB -0.559 41.418 42.059 -0.137 0.000 0.890 397 L HN 0.239 nan 8.230 nan 0.000 0.432 398 E N -0.882 119.293 120.200 -0.042 0.000 2.051 398 E HA -0.233 4.124 4.350 0.012 0.000 0.192 398 E C 2.286 178.850 176.600 -0.060 0.000 0.991 398 E CA 1.347 57.726 56.400 -0.034 0.000 0.799 398 E CB -0.108 29.572 29.700 -0.034 0.000 0.748 398 E HN 0.506 nan 8.360 nan 0.000 0.449 399 R N 0.280 120.741 120.500 -0.066 0.000 2.073 399 R HA -0.113 4.234 4.340 0.012 0.000 0.234 399 R C 2.462 178.681 176.300 -0.135 0.000 1.134 399 R CA 1.203 57.228 56.100 -0.125 0.000 0.952 399 R CB -0.399 29.882 30.300 -0.032 0.000 0.850 399 R HN 0.047 nan 8.270 nan 0.000 0.433 400 V N 1.027 120.955 119.914 0.024 0.000 2.427 400 V HA -0.240 3.887 4.120 0.012 0.000 0.248 400 V C 2.475 178.588 176.094 0.031 0.000 1.051 400 V CA 1.732 64.106 62.300 0.123 0.000 1.048 400 V CB -0.573 31.334 31.823 0.140 0.000 0.666 400 V HN 0.316 nan 8.190 nan 0.000 0.456 401 R N 0.142 120.662 120.500 0.033 0.000 2.083 401 R HA -0.213 4.134 4.340 0.012 0.000 0.237 401 R C 2.298 178.551 176.300 -0.078 0.000 1.137 401 R CA 2.075 58.195 56.100 0.033 0.000 0.951 401 R CB -0.218 30.175 30.300 0.154 0.000 0.851 401 R HN 0.619 nan 8.270 nan 0.000 0.434 402 E N -0.851 119.275 120.200 -0.124 0.000 2.077 402 E HA -0.211 4.146 4.350 0.012 0.000 0.193 402 E C 2.035 178.512 176.600 -0.205 0.000 0.989 402 E CA 1.206 57.495 56.400 -0.184 0.000 0.800 402 E CB -0.129 29.410 29.700 -0.268 0.000 0.746 402 E HN 0.530 nan 8.360 nan 0.000 0.452 403 H N -0.608 118.391 119.070 -0.118 0.000 2.357 403 H HA -0.078 4.486 4.556 0.012 0.000 0.301 403 H C 1.922 177.060 175.328 -0.316 0.000 1.082 403 H CA 0.932 56.855 56.048 -0.208 0.000 1.342 403 H CB -0.373 29.250 29.762 -0.232 0.000 1.389 403 H HN 0.170 nan 8.280 nan 0.000 0.511 404 F N 1.237 120.972 119.950 -0.358 0.000 2.365 404 F HA -0.107 4.427 4.527 0.012 0.000 0.300 404 F C 1.885 177.449 175.800 -0.395 0.000 1.090 404 F CA 0.860 58.539 58.000 -0.534 0.000 1.408 404 F CB 0.180 38.512 39.000 -1.114 0.000 1.060 404 F HN 0.045 nan 8.300 nan 0.000 0.534 405 D N -0.688 119.631 120.400 -0.136 0.000 2.323 405 D HA -0.056 4.591 4.640 0.012 0.000 0.209 405 D C 2.437 178.678 176.300 -0.098 0.000 0.973 405 D CA 0.549 54.491 54.000 -0.097 0.000 0.874 405 D CB -0.034 40.733 40.800 -0.054 0.000 0.930 405 D HN 0.077 nan 8.370 nan 0.000 0.521 406 V N 1.670 121.502 119.914 -0.136 0.000 2.237 406 V HA -0.073 4.055 4.120 0.012 0.000 0.245 406 V C -1.619 174.320 176.094 -0.258 0.000 1.046 406 V CA 1.202 63.430 62.300 -0.121 0.000 1.007 406 V CB -1.325 30.454 31.823 -0.074 0.000 0.638 406 V HN 0.205 nan 8.190 nan 0.000 0.445 407 P HA 0.459 nan 4.420 nan 0.000 0.288 407 P C -1.033 176.019 177.300 -0.413 0.000 1.267 407 P CA -0.170 62.644 63.100 -0.477 0.000 0.815 407 P CB 1.701 33.075 31.700 -0.543 0.000 0.989 408 A N 2.941 125.524 122.820 -0.396 0.000 3.409 408 A HA 0.314 4.641 4.320 0.012 0.000 0.282 408 A C 0.890 178.145 177.584 -0.549 0.000 1.064 408 A CA -0.351 51.522 52.037 -0.275 0.000 0.889 408 A CB -0.354 18.531 19.000 -0.192 0.000 1.251 408 A HN 0.274 nan 8.150 nan 0.000 0.538 409 M N 0.906 120.103 119.600 -0.671 0.000 2.202 409 M HA -0.143 4.344 4.480 0.012 0.000 0.262 409 M C 2.199 178.219 176.300 -0.466 0.000 1.063 409 M CA 2.133 56.955 55.300 -0.797 0.000 1.097 409 M CB -0.755 31.360 32.600 -0.809 0.000 1.382 409 M HN 0.848 nan 8.290 nan 0.000 0.413 410 H N -0.301 118.545 119.070 -0.374 0.000 2.387 410 H HA -0.097 4.466 4.556 0.012 0.000 0.299 410 H C 1.884 177.034 175.328 -0.296 0.000 1.099 410 H CA 1.557 57.425 56.048 -0.301 0.000 1.315 410 H CB -1.049 28.581 29.762 -0.219 0.000 1.380 410 H HN 0.406 nan 8.280 nan 0.000 0.513 411 L N 0.501 121.101 121.223 -1.038 0.000 2.156 411 L HA 0.016 4.363 4.340 0.012 0.000 0.208 411 L C 3.133 179.569 176.870 -0.722 0.000 1.095 411 L CA 0.711 54.993 54.840 -0.930 0.000 0.770 411 L CB -0.477 40.814 42.059 -1.279 0.000 0.914 411 L HN 0.355 nan 8.230 nan 0.000 0.439 412 A N 0.461 122.962 122.820 -0.531 0.000 1.898 412 A HA -0.136 4.191 4.320 0.012 0.000 0.216 412 A C 2.234 179.827 177.584 0.016 0.000 1.181 412 A CA 1.291 53.256 52.037 -0.120 0.000 0.620 412 A CB -0.596 18.407 19.000 0.005 0.000 0.819 412 A HN 0.338 nan 8.150 nan 0.000 0.442 413 L N -0.817 120.391 121.223 -0.024 0.000 2.093 413 L HA -0.176 4.172 4.340 0.012 0.000 0.208 413 L C 2.558 179.528 176.870 0.167 0.000 1.085 413 L CA 1.454 56.369 54.840 0.125 0.000 0.755 413 L CB -0.560 41.466 42.059 -0.056 0.000 0.904 413 L HN 0.458 nan 8.230 nan 0.000 0.435 414 E N 0.189 120.386 120.200 -0.005 0.000 2.077 414 E HA -0.215 4.142 4.350 0.012 0.000 0.193 414 E C 2.322 178.982 176.600 0.099 0.000 0.989 414 E CA 1.133 57.550 56.400 0.030 0.000 0.800 414 E CB -0.130 29.528 29.700 -0.071 0.000 0.746 414 E HN 0.501 nan 8.360 nan 0.000 0.452 415 A N 1.052 123.904 122.820 0.053 0.000 1.877 415 A HA -0.171 4.157 4.320 0.012 0.000 0.216 415 A C 2.153 179.808 177.584 0.118 0.000 1.186 415 A CA 1.101 53.187 52.037 0.082 0.000 0.620 415 A CB -0.551 18.505 19.000 0.095 0.000 0.822 415 A HN 0.133 nan 8.150 nan 0.000 0.443 416 I N -2.076 118.599 120.570 0.174 0.000 2.226 416 I HA -0.276 3.901 4.170 0.012 0.000 0.245 416 I C 2.498 178.677 176.117 0.102 0.000 1.100 416 I CA 1.092 62.477 61.300 0.142 0.000 1.374 416 I CB -0.296 37.830 38.000 0.209 0.000 1.057 416 I HN 0.532 nan 8.210 nan 0.000 0.413 417 W N 0.422 121.732 121.300 0.017 0.000 2.465 417 W HA -0.148 4.518 4.660 0.011 0.000 0.268 417 W C 2.901 179.425 176.519 0.009 0.000 1.242 417 W CA 1.185 58.536 57.345 0.011 0.000 1.248 417 W CB -0.221 29.259 29.460 0.034 0.000 1.118 417 W HN 0.179 nan 8.180 nan 0.000 0.587 418 S N 0.093 115.902 115.700 0.181 0.000 2.382 418 S HA -0.144 4.334 4.470 0.012 0.000 0.228 418 S C 1.751 176.375 174.600 0.041 0.000 1.027 418 S CA 1.499 59.759 58.200 0.099 0.000 0.991 418 S CB -0.396 62.852 63.200 0.080 0.000 0.823 418 S HN -0.033 nan 8.310 nan 0.000 0.469 419 V N 1.976 121.894 119.914 0.007 0.000 2.379 419 V HA -0.063 4.064 4.120 0.012 0.000 0.245 419 V C 2.359 178.405 176.094 -0.080 0.000 1.044 419 V CA 1.556 63.833 62.300 -0.038 0.000 1.036 419 V CB -0.668 31.123 31.823 -0.053 0.000 0.664 419 V HN 0.461 nan 8.190 nan 0.000 0.453 420 L N 0.518 121.646 121.223 -0.158 0.000 2.131 420 L HA -0.080 4.268 4.340 0.012 0.000 0.210 420 L C 2.605 179.404 176.870 -0.118 0.000 1.092 420 L CA 1.624 56.322 54.840 -0.236 0.000 0.759 420 L CB -1.073 40.659 42.059 -0.544 0.000 0.903 420 L HN 0.470 nan 8.230 nan 0.000 0.435 421 G N -0.387 108.387 108.800 -0.043 0.000 2.402 421 G HA2 -0.221 3.747 3.960 0.012 0.000 0.216 421 G HA3 -0.221 3.747 3.960 0.012 0.000 0.216 421 G C 1.789 176.720 174.900 0.052 0.000 1.162 421 G CA 0.745 45.864 45.100 0.031 0.000 0.777 421 G HN 0.451 nan 8.290 nan 0.000 0.539 422 A N 1.168 124.013 122.820 0.041 0.000 1.933 422 A HA 0.269 4.597 4.320 0.012 0.000 0.218 422 A C 2.800 180.446 177.584 0.103 0.000 1.175 422 A CA 2.215 54.291 52.037 0.064 0.000 0.628 422 A CB -0.740 18.279 19.000 0.031 0.000 0.814 422 A HN 0.763 nan 8.150 nan 0.000 0.444 423 A N 0.155 123.008 122.820 0.055 0.000 1.902 423 A HA -0.191 4.137 4.320 0.012 0.000 0.217 423 A C 1.989 179.708 177.584 0.225 0.000 1.181 423 A CA 1.660 53.759 52.037 0.103 0.000 0.623 423 A CB -0.595 18.402 19.000 -0.006 0.000 0.818 423 A HN 0.560 nan 8.150 nan 0.000 0.443 424 N N -0.292 118.488 118.700 0.133 0.000 2.142 424 N HA -0.114 4.634 4.740 0.012 0.000 0.186 424 N C 1.900 177.553 175.510 0.238 0.000 1.023 424 N CA 1.217 54.364 53.050 0.160 0.000 0.852 424 N CB -0.333 38.199 38.487 0.075 0.000 0.998 424 N HN 0.513 nan 8.380 nan 0.000 0.424 425 R N -0.261 120.357 120.500 0.197 0.000 2.092 425 R HA -0.127 4.221 4.340 0.012 0.000 0.231 425 R C 2.109 178.540 176.300 0.218 0.000 1.119 425 R CA 0.905 57.116 56.100 0.185 0.000 0.970 425 R CB -0.479 29.906 30.300 0.141 0.000 0.864 425 R HN 0.343 nan 8.270 nan 0.000 0.440 426 Y N 0.542 120.920 120.300 0.129 0.000 2.145 426 Y HA -0.257 4.301 4.550 0.014 0.000 0.286 426 Y C 2.010 178.005 175.900 0.158 0.000 1.145 426 Y CA 1.462 59.635 58.100 0.120 0.000 1.148 426 Y CB -0.415 38.112 38.460 0.111 0.000 0.981 426 Y HN -0.048 nan 8.280 nan 0.000 0.507 427 F N 0.325 120.358 119.950 0.139 0.000 2.171 427 F HA -0.202 4.331 4.527 0.010 0.000 0.300 427 F C 2.446 178.313 175.800 0.111 0.000 1.090 427 F CA 1.960 60.015 58.000 0.091 0.000 1.293 427 F CB -0.496 38.624 39.000 0.199 0.000 1.013 427 F HN 0.031 nan 8.300 nan 0.000 0.486 428 S N 0.055 115.939 115.700 0.307 0.000 2.357 428 S HA -0.099 4.378 4.470 0.012 0.000 0.221 428 S C 2.285 176.919 174.600 0.056 0.000 1.031 428 S CA 0.936 59.316 58.200 0.301 0.000 0.982 428 S CB -0.764 62.605 63.200 0.282 0.000 0.853 428 S HN 0.464 nan 8.310 nan 0.000 0.458 429 A N 1.298 124.105 122.820 -0.023 0.000 1.969 429 A HA -0.075 4.252 4.320 0.012 0.000 0.218 429 A C 2.081 179.523 177.584 -0.236 0.000 1.169 429 A CA 0.989 52.969 52.037 -0.095 0.000 0.635 429 A CB -0.370 18.601 19.000 -0.049 0.000 0.810 429 A HN 0.352 nan 8.150 nan 0.000 0.445 430 Q N -0.572 119.000 119.800 -0.379 0.000 2.311 430 Q HA -0.040 4.307 4.340 0.012 0.000 0.203 430 Q C -0.432 175.245 176.000 -0.538 0.000 0.954 430 Q CA 0.656 56.182 55.803 -0.461 0.000 0.885 430 Q CB -0.168 28.190 28.738 -0.633 0.000 0.963 430 Q HN 0.782 nan 8.270 nan 0.000 0.471 431 E N 0.277 120.026 120.200 -0.752 0.000 2.210 431 E HA -0.187 4.170 4.350 0.012 0.000 0.201 431 E C -1.879 174.045 176.600 -1.127 0.000 1.339 431 E CA 0.179 55.749 56.400 -1.384 0.000 0.699 431 E CB -0.613 28.442 29.700 -1.076 0.000 1.126 431 E HN 0.350 nan 8.360 nan 0.000 0.355 432 P HA -0.177 nan 4.420 nan 0.000 0.223 432 P C 1.143 178.382 177.300 -0.101 0.000 1.151 432 P CA 1.354 64.299 63.100 -0.258 0.000 0.787 432 P CB -0.279 31.320 31.700 -0.168 0.000 0.788 433 W N -0.209 121.044 121.300 -0.079 0.000 2.465 433 W HA 0.027 4.692 4.660 0.008 0.000 0.268 433 W C 1.325 177.784 176.519 -0.099 0.000 1.242 433 W CA 0.311 57.624 57.345 -0.055 0.000 1.248 433 W CB -1.661 27.794 29.460 -0.007 0.000 1.118 433 W HN -0.307 nan 8.180 nan 0.000 0.587 434 V N 1.689 121.299 119.914 -0.506 0.000 2.500 434 V HA -0.158 3.970 4.120 0.012 0.000 0.243 434 V C 2.408 178.342 176.094 -0.267 0.000 1.039 434 V CA 1.238 63.339 62.300 -0.331 0.000 1.053 434 V CB -0.762 30.808 31.823 -0.422 0.000 0.695 434 V HN 0.235 nan 8.190 nan 0.000 0.463 435 L N 0.863 121.906 121.223 -0.301 0.000 2.131 435 L HA -0.158 4.189 4.340 0.012 0.000 0.210 435 L C 2.799 179.459 176.870 -0.351 0.000 1.092 435 L CA 1.742 56.444 54.840 -0.231 0.000 0.759 435 L CB -0.643 41.349 42.059 -0.111 0.000 0.903 435 L HN 0.442 nan 8.230 nan 0.000 0.435 436 R N 0.456 120.587 120.500 -0.616 0.000 2.148 436 R HA -0.137 4.211 4.340 0.012 0.000 0.227 436 R C 1.831 177.871 176.300 -0.434 0.000 1.103 436 R CA 1.054 56.587 56.100 -0.945 0.000 0.983 436 R CB -0.364 29.215 30.300 -1.203 0.000 0.874 436 R HN 0.274 nan 8.270 nan 0.000 0.451 437 K N 0.976 121.216 120.400 -0.266 0.000 2.365 437 K HA 0.075 4.402 4.320 0.012 0.000 0.197 437 K C 0.592 177.118 176.600 -0.124 0.000 1.042 437 K CA 0.305 56.501 56.287 -0.152 0.000 0.987 437 K CB 0.310 32.753 32.500 -0.094 0.000 0.779 437 K HN 0.059 nan 8.250 nan 0.000 0.484 438 S N 1.093 116.709 115.700 -0.140 0.000 2.565 438 S HA 0.011 4.489 4.470 0.012 0.000 0.276 438 S C 0.367 174.918 174.600 -0.081 0.000 1.326 438 S CA -0.555 57.585 58.200 -0.099 0.000 1.045 438 S CB 0.701 63.842 63.200 -0.099 0.000 0.918 438 S HN 0.089 nan 8.310 nan 0.000 0.505 439 D N 2.234 122.599 120.400 -0.057 0.000 2.367 439 D HA 0.197 4.844 4.640 0.012 0.000 0.207 439 D C 0.626 176.906 176.300 -0.034 0.000 1.034 439 D CA 0.201 54.176 54.000 -0.042 0.000 0.861 439 D CB 0.138 40.918 40.800 -0.034 0.000 0.943 439 D HN 0.626 nan 8.370 nan 0.000 0.515 440 A N 0.837 123.634 122.820 -0.038 0.000 2.477 440 A HA 0.396 4.723 4.320 0.012 0.000 0.246 440 A C 1.567 179.136 177.584 -0.026 0.000 1.078 440 A CA 0.378 52.396 52.037 -0.031 0.000 0.770 440 A CB 0.704 19.683 19.000 -0.035 0.000 1.011 440 A HN 0.137 nan 8.150 nan 0.000 0.494 441 A N 1.734 124.541 122.820 -0.021 0.000 1.908 441 A HA -0.192 4.135 4.320 0.012 0.000 0.218 441 A C 1.920 179.493 177.584 -0.018 0.000 1.181 441 A CA 1.835 53.862 52.037 -0.017 0.000 0.627 441 A CB -0.612 18.378 19.000 -0.017 0.000 0.818 441 A HN 0.976 nan 8.150 nan 0.000 0.445 442 E N -0.317 119.869 120.200 -0.023 0.000 2.077 442 E HA -0.240 4.118 4.350 0.012 0.000 0.193 442 E C 0.914 177.499 176.600 -0.024 0.000 0.989 442 E CA 1.416 57.801 56.400 -0.026 0.000 0.800 442 E CB -0.541 29.142 29.700 -0.028 0.000 0.746 442 E HN 0.510 nan 8.360 nan 0.000 0.452 443 D N 1.048 121.431 120.400 -0.027 0.000 2.183 443 D HA -0.097 4.551 4.640 0.012 0.000 0.203 443 D C 2.089 178.397 176.300 0.013 0.000 0.969 443 D CA 0.894 54.877 54.000 -0.028 0.000 0.842 443 D CB -0.187 40.580 40.800 -0.056 0.000 0.957 443 D HN 0.333 nan 8.370 nan 0.000 0.484 444 Q N 0.256 120.065 119.800 0.015 0.000 2.119 444 Q HA -0.145 4.202 4.340 0.012 0.000 0.201 444 Q C 2.151 178.202 176.000 0.085 0.000 0.972 444 Q CA 0.938 56.779 55.803 0.064 0.000 0.847 444 Q CB -0.017 28.740 28.738 0.031 0.000 0.903 444 Q HN 0.338 nan 8.270 nan 0.000 0.433 445 Q N 0.105 119.919 119.800 0.023 0.000 2.079 445 Q HA -0.143 4.205 4.340 0.012 0.000 0.200 445 Q C 1.980 177.967 176.000 -0.023 0.000 0.974 445 Q CA 0.793 56.586 55.803 -0.016 0.000 0.840 445 Q CB 0.259 28.971 28.738 -0.043 0.000 0.898 445 Q HN 0.138 nan 8.270 nan 0.000 0.430 446 R N -0.126 120.373 120.500 -0.003 0.000 2.092 446 R HA -0.122 4.225 4.340 0.012 0.000 0.231 446 R C 2.035 178.353 176.300 0.031 0.000 1.119 446 R CA 0.930 57.026 56.100 -0.008 0.000 0.970 446 R CB -0.965 29.321 30.300 -0.022 0.000 0.864 446 R HN 0.331 nan 8.270 nan 0.000 0.440 447 F N 1.913 121.820 119.950 -0.072 0.000 2.134 447 F HA -0.162 4.372 4.527 0.012 0.000 0.299 447 F C 2.247 178.044 175.800 -0.005 0.000 1.097 447 F CA 1.475 59.442 58.000 -0.056 0.000 1.264 447 F CB -0.127 38.842 39.000 -0.051 0.000 1.001 447 F HN -0.137 nan 8.300 nan 0.000 0.479 448 R N -0.586 119.826 120.500 -0.147 0.000 2.081 448 R HA -0.114 4.234 4.340 0.012 0.000 0.235 448 R C 2.087 178.307 176.300 -0.132 0.000 1.131 448 R CA 1.945 57.923 56.100 -0.203 0.000 0.960 448 R CB -0.820 29.428 30.300 -0.087 0.000 0.856 448 R HN 0.297 nan 8.270 nan 0.000 0.436 449 T N 0.439 114.930 114.554 -0.105 0.000 2.812 449 T HA -0.060 4.297 4.350 0.012 0.000 0.264 449 T C 2.004 176.774 174.700 0.117 0.000 1.042 449 T CA 1.061 63.116 62.100 -0.074 0.000 1.140 449 T CB -0.141 68.622 68.868 -0.175 0.000 0.870 449 T HN -0.023 nan 8.240 nan 0.000 0.445 450 V N 1.513 121.474 119.914 0.079 0.000 2.343 450 V HA -0.096 4.031 4.120 0.012 0.000 0.247 450 V C 2.404 178.616 176.094 0.197 0.000 1.051 450 V CA 1.214 63.619 62.300 0.176 0.000 1.036 450 V CB -0.627 31.172 31.823 -0.040 0.000 0.654 450 V HN 0.288 nan 8.190 nan 0.000 0.451 451 L N -0.791 120.431 121.223 -0.002 0.000 2.056 451 L HA -0.160 4.188 4.340 0.012 0.000 0.207 451 L C 2.271 179.200 176.870 0.098 0.000 1.078 451 L CA 2.023 56.866 54.840 0.005 0.000 0.749 451 L CB -0.902 40.982 42.059 -0.291 0.000 0.901 451 L HN 0.459 nan 8.230 nan 0.000 0.433 452 Y N -0.027 120.274 120.300 0.001 0.000 2.128 452 Y HA -0.296 4.262 4.550 0.012 0.000 0.284 452 Y C 2.432 178.399 175.900 0.112 0.000 1.154 452 Y CA 2.516 60.649 58.100 0.054 0.000 1.149 452 Y CB -0.615 37.881 38.460 0.059 0.000 0.976 452 Y HN 0.207 nan 8.280 nan 0.000 0.505 453 T N -0.618 114.121 114.554 0.309 0.000 2.720 453 T HA -0.193 4.164 4.350 0.012 0.000 0.268 453 T C 1.720 176.430 174.700 0.017 0.000 1.037 453 T CA 2.069 64.281 62.100 0.187 0.000 1.144 453 T CB -0.667 68.343 68.868 0.237 0.000 0.864 453 T HN 0.432 nan 8.240 nan 0.000 0.444 454 T N 2.481 117.117 114.554 0.137 0.000 2.746 454 T HA 0.029 4.386 4.350 0.012 0.000 0.267 454 T C 1.996 176.685 174.700 -0.018 0.000 1.039 454 T CA 0.908 63.083 62.100 0.124 0.000 1.142 454 T CB -0.470 68.593 68.868 0.324 0.000 0.866 454 T HN 0.260 nan 8.240 nan 0.000 0.444 455 L N 0.645 121.831 121.223 -0.062 0.000 2.093 455 L HA -0.063 4.284 4.340 0.012 0.000 0.208 455 L C 2.786 179.543 176.870 -0.187 0.000 1.085 455 L CA 1.200 55.964 54.840 -0.127 0.000 0.755 455 L CB -0.457 41.514 42.059 -0.147 0.000 0.904 455 L HN 0.208 nan 8.230 nan 0.000 0.435 456 E N 0.233 120.267 120.200 -0.276 0.000 2.106 456 E HA -0.153 4.204 4.350 0.012 0.000 0.192 456 E C 2.062 178.566 176.600 -0.161 0.000 0.984 456 E CA 1.195 57.438 56.400 -0.261 0.000 0.806 456 E CB -0.122 29.382 29.700 -0.327 0.000 0.750 456 E HN 0.194 nan 8.360 nan 0.000 0.458 457 V N -0.142 119.686 119.914 -0.144 0.000 2.295 457 V HA -0.241 3.886 4.120 0.012 0.000 0.246 457 V C 2.403 178.423 176.094 -0.123 0.000 1.049 457 V CA 1.623 63.846 62.300 -0.128 0.000 1.024 457 V CB -0.473 31.274 31.823 -0.127 0.000 0.648 457 V HN 0.200 nan 8.190 nan 0.000 0.447 458 V N -0.005 119.838 119.914 -0.119 0.000 2.343 458 V HA -0.271 3.856 4.120 0.012 0.000 0.247 458 V C 2.570 178.614 176.094 -0.085 0.000 1.051 458 V CA 2.372 64.605 62.300 -0.111 0.000 1.036 458 V CB -0.819 30.946 31.823 -0.097 0.000 0.654 458 V HN 0.494 nan 8.190 nan 0.000 0.451 459 R N -0.060 120.389 120.500 -0.086 0.000 2.073 459 R HA -0.143 4.204 4.340 0.012 0.000 0.234 459 R C 2.296 178.568 176.300 -0.046 0.000 1.134 459 R CA 1.924 57.986 56.100 -0.063 0.000 0.952 459 R CB -0.310 29.942 30.300 -0.080 0.000 0.850 459 R HN 0.460 nan 8.270 nan 0.000 0.433 460 I N 0.671 121.203 120.570 -0.063 0.000 2.179 460 I HA -0.248 3.929 4.170 0.012 0.000 0.242 460 I C 2.611 178.705 176.117 -0.039 0.000 1.088 460 I CA 1.313 62.583 61.300 -0.050 0.000 1.357 460 I CB -0.389 37.570 38.000 -0.069 0.000 1.051 460 I HN 0.295 nan 8.210 nan 0.000 0.409 461 A N 0.131 122.913 122.820 -0.064 0.000 1.902 461 A HA -0.209 4.118 4.320 0.012 0.000 0.217 461 A C 2.482 180.060 177.584 -0.010 0.000 1.181 461 A CA 2.277 54.273 52.037 -0.067 0.000 0.623 461 A CB -0.790 18.114 19.000 -0.161 0.000 0.818 461 A HN 0.398 nan 8.150 nan 0.000 0.443 462 S N -0.111 115.586 115.700 -0.004 0.000 2.368 462 S HA -0.114 4.364 4.470 0.012 0.000 0.225 462 S C 1.813 176.461 174.600 0.081 0.000 1.030 462 S CA 1.516 59.744 58.200 0.047 0.000 0.999 462 S CB -0.466 62.753 63.200 0.032 0.000 0.844 462 S HN 0.491 nan 8.310 nan 0.000 0.459 463 L N 0.767 122.033 121.223 0.072 0.000 2.083 463 L HA -0.048 4.299 4.340 0.012 0.000 0.209 463 L C 2.122 179.139 176.870 0.245 0.000 1.083 463 L CA 1.022 55.938 54.840 0.127 0.000 0.752 463 L CB -0.411 41.717 42.059 0.114 0.000 0.899 463 L HN 0.274 nan 8.230 nan 0.000 0.433 464 L N -0.911 120.401 121.223 0.148 0.000 2.313 464 L HA -0.118 4.229 4.340 0.012 0.000 0.214 464 L C 1.987 178.983 176.870 0.210 0.000 1.119 464 L CA 0.593 55.494 54.840 0.102 0.000 0.809 464 L CB -0.078 41.966 42.059 -0.024 0.000 0.933 464 L HN 0.262 nan 8.230 nan 0.000 0.449 465 L N -1.029 120.320 121.223 0.210 0.000 2.591 465 L HA -0.015 4.333 4.340 0.012 0.000 0.228 465 L C 2.212 179.232 176.870 0.249 0.000 1.133 465 L CA 0.102 55.099 54.840 0.261 0.000 0.880 465 L CB -0.189 42.024 42.059 0.257 0.000 1.033 465 L HN 0.296 nan 8.230 nan 0.000 0.450 466 Q N 0.481 120.409 119.800 0.213 0.000 2.152 466 Q HA -0.202 4.146 4.340 0.012 0.000 0.206 466 Q C -0.513 175.580 176.000 0.156 0.000 0.985 466 Q CA 1.638 57.533 55.803 0.153 0.000 0.863 466 Q CB -0.854 27.931 28.738 0.078 0.000 0.904 466 Q HN 0.442 nan 8.270 nan 0.000 0.422 467 P HA -0.113 nan 4.420 nan 0.000 0.218 467 P C 1.163 178.608 177.300 0.242 0.000 1.149 467 P CA 1.065 64.290 63.100 0.210 0.000 0.817 467 P CB 0.125 31.979 31.700 0.257 0.000 0.785 468 V N -1.810 118.270 119.914 0.277 0.000 2.500 468 V HA 0.044 4.172 4.120 0.012 0.000 0.243 468 V C 1.428 177.669 176.094 0.245 0.000 1.039 468 V CA 1.426 63.885 62.300 0.265 0.000 1.053 468 V CB -0.589 31.419 31.823 0.307 0.000 0.695 468 V HN 0.071 nan 8.190 nan 0.000 0.463 469 M N -0.007 119.743 119.600 0.250 0.000 2.389 469 M HA 0.295 4.782 4.480 0.012 0.000 0.206 469 M C -2.232 174.177 176.300 0.182 0.000 0.976 469 M CA -1.362 54.083 55.300 0.240 0.000 0.648 469 M CB 2.024 34.818 32.600 0.324 0.000 1.474 469 M HN 0.023 nan 8.290 nan 0.000 0.398 470 P HA -0.162 nan 4.420 nan 0.000 0.214 470 P C 0.828 178.167 177.300 0.065 0.000 1.163 470 P CA 1.617 64.773 63.100 0.093 0.000 0.883 470 P CB 0.311 32.057 31.700 0.077 0.000 0.788 471 E N -0.847 119.388 120.200 0.058 0.000 2.072 471 E HA -0.072 4.286 4.350 0.012 0.000 0.190 471 E C 2.142 178.739 176.600 -0.005 0.000 0.982 471 E CA 1.109 57.522 56.400 0.022 0.000 0.803 471 E CB -0.403 29.307 29.700 0.017 0.000 0.755 471 E HN 0.137 nan 8.360 nan 0.000 0.453 472 S N 0.362 116.061 115.700 -0.002 0.000 2.368 472 S HA -0.152 4.325 4.470 0.012 0.000 0.224 472 S C 2.280 176.856 174.600 -0.039 0.000 1.029 472 S CA 1.694 59.829 58.200 -0.109 0.000 0.988 472 S CB -0.429 62.668 63.200 -0.172 0.000 0.838 472 S HN 0.496 nan 8.310 nan 0.000 0.462 473 T N 0.862 115.463 114.554 0.078 0.000 2.904 473 T HA 0.122 4.480 4.350 0.012 0.000 0.267 473 T C 1.932 176.654 174.700 0.036 0.000 1.059 473 T CA 0.972 63.127 62.100 0.092 0.000 1.137 473 T CB -0.497 68.449 68.868 0.129 0.000 0.879 473 T HN 0.320 nan 8.240 nan 0.000 0.467 474 A N 2.348 125.179 122.820 0.019 0.000 1.902 474 A HA -0.075 4.252 4.320 0.012 0.000 0.217 474 A C 2.440 180.014 177.584 -0.016 0.000 1.181 474 A CA 1.646 53.683 52.037 -0.001 0.000 0.623 474 A CB -0.589 18.409 19.000 -0.004 0.000 0.818 474 A HN 0.575 nan 8.150 nan 0.000 0.443 475 K N -1.065 119.315 120.400 -0.033 0.000 2.097 475 K HA -0.049 4.278 4.320 0.012 0.000 0.205 475 K C 1.856 178.429 176.600 -0.045 0.000 1.050 475 K CA 1.157 57.414 56.287 -0.050 0.000 0.938 475 K CB -0.278 32.171 32.500 -0.084 0.000 0.718 475 K HN 0.370 nan 8.250 nan 0.000 0.442 476 L N 1.307 122.507 121.223 -0.039 0.000 2.109 476 L HA -0.064 4.283 4.340 0.012 0.000 0.207 476 L C 1.763 178.629 176.870 -0.007 0.000 1.086 476 L CA 1.435 56.265 54.840 -0.016 0.000 0.760 476 L CB -0.291 41.783 42.059 0.026 0.000 0.910 476 L HN 0.111 nan 8.230 nan 0.000 0.437 477 L N -0.868 120.354 121.223 -0.002 0.000 2.156 477 L HA -0.156 4.192 4.340 0.012 0.000 0.208 477 L C 2.100 178.963 176.870 -0.011 0.000 1.095 477 L CA 0.781 55.618 54.840 -0.005 0.000 0.770 477 L CB -0.632 41.427 42.059 -0.001 0.000 0.914 477 L HN 0.233 nan 8.230 nan 0.000 0.439 478 D N 0.255 120.647 120.400 -0.013 0.000 2.117 478 D HA -0.160 4.487 4.640 0.012 0.000 0.197 478 D C 2.331 178.624 176.300 -0.012 0.000 0.987 478 D CA 1.236 55.227 54.000 -0.014 0.000 0.829 478 D CB -0.133 40.657 40.800 -0.017 0.000 0.961 478 D HN 0.266 nan 8.370 nan 0.000 0.460 479 L N 0.026 121.240 121.223 -0.015 0.000 2.275 479 L HA -0.059 4.288 4.340 0.012 0.000 0.215 479 L C 2.023 178.887 176.870 -0.010 0.000 1.119 479 L CA 0.418 55.251 54.840 -0.012 0.000 0.790 479 L CB -0.134 41.916 42.059 -0.015 0.000 0.919 479 L HN 0.014 nan 8.230 nan 0.000 0.443 480 L N -0.471 120.744 121.223 -0.013 0.000 2.591 480 L HA 0.163 4.511 4.340 0.012 0.000 0.228 480 L C 1.440 178.303 176.870 -0.012 0.000 1.133 480 L CA 0.383 55.213 54.840 -0.018 0.000 0.880 480 L CB -0.222 41.821 42.059 -0.026 0.000 1.033 480 L HN 0.406 nan 8.230 nan 0.000 0.450 481 G N 0.250 109.046 108.800 -0.007 0.000 2.168 481 G HA2 -0.362 3.605 3.960 0.012 0.000 0.257 481 G HA3 -0.362 3.605 3.960 0.012 0.000 0.257 481 G C 0.261 175.159 174.900 -0.003 0.000 0.997 481 G CA 0.213 45.311 45.100 -0.002 0.000 0.708 481 G HN 0.384 nan 8.290 nan 0.000 0.520 482 Q N 0.833 120.628 119.800 -0.007 0.000 2.289 482 Q HA 0.477 4.824 4.340 0.012 0.000 0.273 482 Q C -1.851 174.144 176.000 -0.008 0.000 1.029 482 Q CA -1.255 54.543 55.803 -0.008 0.000 0.896 482 Q CB 0.566 29.297 28.738 -0.011 0.000 1.182 482 Q HN 0.300 nan 8.270 nan 0.000 0.385 483 P HA -0.025 nan 4.420 nan 0.000 0.267 483 P C 0.082 177.374 177.300 -0.014 0.000 1.200 483 P CA 0.107 63.202 63.100 -0.009 0.000 0.772 483 P CB 0.670 32.365 31.700 -0.007 0.000 0.855 484 T N -0.279 114.266 114.554 -0.015 0.000 2.788 484 T HA -0.159 4.198 4.350 0.012 0.000 0.268 484 T C 1.009 175.693 174.700 -0.025 0.000 1.044 484 T CA 1.777 63.866 62.100 -0.019 0.000 1.139 484 T CB -0.574 68.284 68.868 -0.017 0.000 0.867 484 T HN 0.600 nan 8.240 nan 0.000 0.454 485 D N 1.193 121.579 120.400 -0.024 0.000 2.339 485 D HA -0.015 4.633 4.640 0.012 0.000 0.217 485 D C 0.469 176.749 176.300 -0.033 0.000 1.050 485 D CA 0.112 54.095 54.000 -0.029 0.000 0.856 485 D CB -0.126 40.660 40.800 -0.023 0.000 0.922 485 D HN 0.393 nan 8.370 nan 0.000 0.518 486 E N 0.532 120.714 120.200 -0.030 0.000 3.351 486 E HA 0.313 4.670 4.350 0.012 0.000 0.220 486 E C 0.148 176.727 176.600 -0.035 0.000 1.150 486 E CA -0.210 56.172 56.400 -0.030 0.000 1.359 486 E CB 0.697 30.386 29.700 -0.018 0.000 1.365 486 E HN 0.073 nan 8.360 nan 0.000 0.434 487 R N 0.413 120.879 120.500 -0.057 0.000 2.572 487 R HA 0.125 4.472 4.340 0.012 0.000 0.370 487 R C -0.210 176.007 176.300 -0.139 0.000 1.005 487 R CA -0.285 55.773 56.100 -0.069 0.000 1.146 487 R CB 0.727 30.991 30.300 -0.060 0.000 1.390 487 R HN 0.144 nan 8.270 nan 0.000 0.553 488 D N -0.009 120.296 120.400 -0.158 0.000 2.398 488 D HA 0.047 4.694 4.640 0.012 0.000 0.247 488 D C 0.975 177.176 176.300 -0.166 0.000 1.227 488 D CA -0.038 53.797 54.000 -0.275 0.000 0.980 488 D CB 0.552 41.227 40.800 -0.208 0.000 1.106 488 D HN -0.029 nan 8.370 nan 0.000 0.493 489 F N 0.075 119.927 119.950 -0.163 0.000 2.451 489 F HA -0.159 4.376 4.527 0.012 0.000 0.299 489 F C 2.500 178.232 175.800 -0.112 0.000 1.101 489 F CA 0.284 58.184 58.000 -0.167 0.000 1.436 489 F CB 0.005 38.850 39.000 -0.258 0.000 1.074 489 F HN 0.218 nan 8.300 nan 0.000 0.553 490 S N 0.326 116.060 115.700 0.057 0.000 2.474 490 S HA -0.067 4.411 4.470 0.012 0.000 0.235 490 S C 1.864 176.471 174.600 0.012 0.000 0.997 490 S CA 0.604 58.815 58.200 0.019 0.000 0.949 490 S CB -0.355 62.838 63.200 -0.012 0.000 0.766 490 S HN 0.256 nan 8.310 nan 0.000 0.517 491 A N 1.077 123.905 122.820 0.013 0.000 2.208 491 A HA 0.397 4.725 4.320 0.012 0.000 0.209 491 A C 1.871 179.463 177.584 0.013 0.000 1.161 491 A CA 0.168 52.209 52.037 0.007 0.000 0.782 491 A CB -0.659 18.339 19.000 -0.003 0.000 0.816 491 A HN 0.579 nan 8.150 nan 0.000 0.477 492 I N -0.412 120.173 120.570 0.025 0.000 2.394 492 I HA -0.223 3.954 4.170 0.012 0.000 0.251 492 I C 2.794 178.905 176.117 -0.010 0.000 1.136 492 I CA 0.986 62.290 61.300 0.006 0.000 1.425 492 I CB -0.149 37.851 38.000 0.000 0.000 1.079 492 I HN 0.342 nan 8.210 nan 0.000 0.425 493 A N 0.407 123.224 122.820 -0.005 0.000 2.015 493 A HA -0.064 4.263 4.320 0.012 0.000 0.219 493 A C 0.885 178.466 177.584 -0.005 0.000 1.163 493 A CA 0.992 53.023 52.037 -0.010 0.000 0.646 493 A CB -0.449 18.546 19.000 -0.008 0.000 0.806 493 A HN 0.357 nan 8.150 nan 0.000 0.448 494 N N 1.455 120.156 118.700 0.001 0.000 2.420 494 N HA 0.202 4.950 4.740 0.012 0.000 0.249 494 N C -0.400 175.121 175.510 0.017 0.000 1.033 494 N CA -0.077 52.980 53.050 0.011 0.000 0.944 494 N CB 0.718 39.212 38.487 0.011 0.000 1.113 494 N HN 0.314 nan 8.380 nan 0.000 0.502 495 R N 0.949 121.472 120.500 0.037 0.000 2.784 495 R HA 0.163 4.510 4.340 0.012 0.000 0.266 495 R C 0.750 177.093 176.300 0.072 0.000 1.044 495 R CA -0.432 55.703 56.100 0.058 0.000 1.151 495 R CB 1.102 31.486 30.300 0.140 0.000 1.037 495 R HN 0.553 nan 8.270 nan 0.000 0.478 496 I N 2.016 122.598 120.570 0.020 0.000 2.752 496 I HA -0.119 4.058 4.170 0.012 0.000 0.289 496 I C 0.069 176.282 176.117 0.159 0.000 1.197 496 I CA 0.738 62.045 61.300 0.012 0.000 1.432 496 I CB 0.315 38.236 38.000 -0.131 0.000 1.359 496 I HN 0.312 nan 8.210 nan 0.000 0.571 497 K N 8.564 129.035 120.400 0.119 0.000 2.258 497 K HA 0.349 4.677 4.320 0.012 0.000 0.284 497 K C -2.342 174.349 176.600 0.151 0.000 1.051 497 K CA -1.503 54.865 56.287 0.134 0.000 0.923 497 K CB 0.599 33.144 32.500 0.074 0.000 1.046 497 K HN 0.377 nan 8.250 nan 0.000 0.474 498 P HA -0.041 nan 4.420 nan 0.000 0.268 498 P C 0.662 178.004 177.300 0.071 0.000 1.205 498 P CA 0.642 63.817 63.100 0.125 0.000 0.771 498 P CB 0.712 32.443 31.700 0.052 0.000 0.858 499 G N 1.479 110.316 108.800 0.062 0.000 2.217 499 G HA2 -0.226 3.742 3.960 0.012 0.000 0.246 499 G HA3 -0.226 3.742 3.960 0.012 0.000 0.246 499 G C 0.268 175.191 174.900 0.039 0.000 0.990 499 G CA 0.034 45.160 45.100 0.043 0.000 0.627 499 G HN 0.591 nan 8.290 nan 0.000 0.522 500 T N 1.867 116.448 114.554 0.045 0.000 2.829 500 T HA 0.424 4.781 4.350 0.012 0.000 0.293 500 T C 0.673 175.391 174.700 0.030 0.000 0.970 500 T CA 0.974 63.095 62.100 0.034 0.000 1.168 500 T CB 1.383 70.271 68.868 0.034 0.000 0.911 500 T HN 0.537 nan 8.240 nan 0.000 0.535 501 S N 3.731 119.445 115.700 0.023 0.000 2.531 501 S HA 0.364 4.842 4.470 0.012 0.000 0.279 501 S C -0.114 174.496 174.600 0.017 0.000 1.305 501 S CA -0.760 57.453 58.200 0.021 0.000 1.058 501 S CB -0.170 63.041 63.200 0.018 0.000 0.899 501 S HN 0.477 nan 8.310 nan 0.000 0.493 502 L N 6.415 127.649 121.223 0.018 0.000 2.329 502 L HA 0.497 4.844 4.340 0.012 0.000 0.279 502 L C -2.094 174.783 176.870 0.012 0.000 1.014 502 L CA -2.322 52.526 54.840 0.013 0.000 0.814 502 L CB 1.398 43.465 42.059 0.014 0.000 1.257 502 L HN 0.473 nan 8.230 nan 0.000 0.424 503 P HA 0.108 nan 4.420 nan 0.000 0.272 503 P C -0.531 176.772 177.300 0.006 0.000 1.230 503 P CA -0.464 62.639 63.100 0.004 0.000 0.788 503 P CB 0.551 32.250 31.700 -0.001 0.000 0.949 504 A N 3.331 126.155 122.820 0.006 0.000 2.561 504 A HA 0.252 4.579 4.320 0.012 0.000 0.251 504 A C -1.778 175.808 177.584 0.003 0.000 1.062 504 A CA -0.537 51.505 52.037 0.008 0.000 0.761 504 A CB -1.334 17.670 19.000 0.007 0.000 0.986 504 A HN 0.392 nan 8.150 nan 0.000 0.510 505 P HA 0.357 nan 4.420 nan 0.000 0.286 505 P C -0.386 176.913 177.300 -0.002 0.000 1.269 505 P CA -0.170 62.930 63.100 0.001 0.000 0.787 505 P CB 1.396 33.100 31.700 0.008 0.000 0.920 506 S N 1.082 116.775 115.700 -0.012 0.000 2.709 506 S HA 0.767 5.244 4.470 0.012 0.000 0.302 506 S C 0.192 174.779 174.600 -0.022 0.000 1.127 506 S CA -0.933 57.259 58.200 -0.015 0.000 0.905 506 S CB 1.033 64.221 63.200 -0.019 0.000 1.151 506 S HN 0.481 nan 8.310 nan 0.000 0.510 507 G N -0.116 108.673 108.800 -0.019 0.000 2.361 507 G HA2 0.465 4.433 3.960 0.012 0.000 0.260 507 G HA3 0.465 4.433 3.960 0.012 0.000 0.260 507 G C 0.078 174.935 174.900 -0.071 0.000 1.261 507 G CA -0.529 44.560 45.100 -0.018 0.000 0.897 507 G HN 0.588 nan 8.290 nan 0.000 0.499 508 I N 1.296 121.793 120.570 -0.122 0.000 2.927 508 I HA 0.221 4.399 4.170 0.012 0.000 0.268 508 I C 0.220 176.003 176.117 -0.558 0.000 1.153 508 I CA 0.437 61.516 61.300 -0.368 0.000 1.459 508 I CB 0.082 37.784 38.000 -0.496 0.000 1.149 508 I HN 0.368 nan 8.210 nan 0.000 0.443 509 F N 3.105 123.069 119.950 0.024 0.000 2.453 509 F HA 0.398 4.932 4.527 0.012 0.000 0.358 509 F C -2.232 173.594 175.800 0.043 0.000 1.129 509 F CA -2.345 55.679 58.000 0.039 0.000 1.200 509 F CB 0.075 39.097 39.000 0.037 0.000 1.431 509 F HN -0.141 nan 8.300 nan 0.000 0.503 510 P HA 0.199 nan 4.420 nan 0.000 0.274 510 P C -0.199 177.190 177.300 0.149 0.000 1.231 510 P CA -0.513 62.656 63.100 0.114 0.000 0.790 510 P CB 0.952 32.689 31.700 0.062 0.000 0.951 511 R N 0.695 121.266 120.500 0.120 0.000 2.679 511 R HA 0.031 4.379 4.340 0.012 0.000 0.268 511 R C 0.246 176.641 176.300 0.159 0.000 1.044 511 R CA -0.147 56.037 56.100 0.140 0.000 1.105 511 R CB -0.224 30.135 30.300 0.098 0.000 0.989 511 R HN 0.487 nan 8.270 nan 0.000 0.447 512 Y N 2.474 122.835 120.300 0.102 0.000 2.721 512 Y HA -0.101 4.456 4.550 0.011 0.000 0.329 512 Y C -0.230 175.704 175.900 0.056 0.000 1.211 512 Y CA 0.862 59.028 58.100 0.109 0.000 1.512 512 Y CB 0.370 38.940 38.460 0.182 0.000 1.249 512 Y HN 0.486 nan 8.280 nan 0.000 0.549 513 Q N 0.000 119.405 119.800 -0.658 0.000 2.315 513 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 513 Q CA 0.000 55.442 55.803 -0.602 0.000 1.022 513 Q CB 0.000 28.588 28.738 -0.251 0.000 1.108 513 Q HN 0.000 nan 8.270 nan 0.000 0.481