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 2wp8_1_A DATA FIRST_RESID 7 DATA SEQUENCE ISASESKFIL EALRQNYRLD GRSFDQFRDV EITFGKEFGD VSVKMGNTKV DATA SEQUENCE HCRISCQIAQ PYEDRPFEGL FVISTEISXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE IIEKSVRRSG ALDVEGLCIV AGSKCWAVRA DVHFLDCDGG FIDASCIAVM DATA SEQUENCE AGLMHFKKPD ITVHGEQIIV HPVNEREPVP LGILHIPICV TFSFFNXXXX DATA SEQUENCE XXXXXXXXXX XISIIDATLK EELLRDGVLT VTLNKNREVV QVSKAGGLPM DATA SEQUENCE DALTLMKCCH EAYSIIEKIT DQILQLLKED SEKRNKYAAM LTSENAR 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.121 176.117 0.007 0.000 1.063 7 I CA 0.000 61.303 61.300 0.005 0.000 1.566 7 I CB 0.000 38.007 38.000 0.012 0.000 1.214 8 S N 3.769 119.473 115.700 0.006 0.000 2.584 8 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 8 S C 1.366 175.976 174.600 0.016 0.000 1.346 8 S CA 0.176 58.380 58.200 0.007 0.000 1.018 8 S CB 1.722 64.923 63.200 0.002 0.000 0.899 8 S HN 0.813 nan 8.310 nan 0.000 0.542 9 A N 2.144 124.973 122.820 0.016 0.000 1.978 9 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 9 A C 2.326 179.930 177.584 0.033 0.000 1.170 9 A CA 1.880 53.931 52.037 0.023 0.000 0.636 9 A CB -1.461 17.550 19.000 0.019 0.000 0.810 9 A HN 0.863 nan 8.150 nan 0.000 0.448 10 S N -0.051 115.667 115.700 0.030 0.000 2.345 10 S HA -0.155 4.315 4.470 -0.000 0.000 0.220 10 S C 1.786 176.428 174.600 0.071 0.000 1.031 10 S CA 1.436 59.661 58.200 0.042 0.000 0.996 10 S CB -0.402 62.808 63.200 0.016 0.000 0.882 10 S HN 0.730 nan 8.310 nan 0.000 0.445 11 E N 1.404 121.632 120.200 0.047 0.000 2.153 11 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 11 E C 2.383 179.042 176.600 0.098 0.000 0.988 11 E CA 1.261 57.701 56.400 0.066 0.000 0.811 11 E CB -0.189 29.526 29.700 0.026 0.000 0.746 11 E HN 0.609 nan 8.360 nan 0.000 0.466 12 S N 0.839 116.579 115.700 0.067 0.000 2.371 12 S HA -0.149 4.320 4.470 -0.000 0.000 0.224 12 S C 2.284 176.920 174.600 0.060 0.000 1.029 12 S CA 1.397 59.632 58.200 0.058 0.000 0.978 12 S CB -0.326 62.901 63.200 0.045 0.000 0.833 12 S HN 0.230 nan 8.310 nan 0.000 0.466 13 K N 0.749 121.192 120.400 0.071 0.000 2.097 13 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 13 K C 1.843 178.484 176.600 0.068 0.000 1.049 13 K CA 1.521 57.846 56.287 0.062 0.000 0.933 13 K CB -1.494 31.048 32.500 0.069 0.000 0.717 13 K HN 0.569 nan 8.250 nan 0.000 0.442 14 F N 0.609 120.543 119.950 -0.026 0.000 2.128 14 F HA 0.054 4.581 4.527 -0.001 0.000 0.295 14 F C 2.106 177.854 175.800 -0.088 0.000 1.100 14 F CA 1.210 59.188 58.000 -0.037 0.000 1.260 14 F CB -0.014 38.974 39.000 -0.020 0.000 1.009 14 F HN 0.104 nan 8.300 nan 0.000 0.476 15 I N 0.013 120.597 120.570 0.023 0.000 2.127 15 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 15 I C 2.405 178.365 176.117 -0.261 0.000 1.075 15 I CA 1.418 62.639 61.300 -0.132 0.000 1.334 15 I CB -0.594 37.377 38.000 -0.049 0.000 1.040 15 I HN 0.168 nan 8.210 nan 0.000 0.405 16 L N -0.100 121.023 121.223 -0.166 0.000 2.017 16 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 16 L C 2.698 179.446 176.870 -0.204 0.000 1.073 16 L CA 1.262 55.993 54.840 -0.183 0.000 0.745 16 L CB -0.700 41.327 42.059 -0.054 0.000 0.894 16 L HN 0.280 nan 8.230 nan 0.000 0.432 17 E N 0.316 120.407 120.200 -0.182 0.000 2.085 17 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 17 E C 2.240 178.688 176.600 -0.253 0.000 0.994 17 E CA 1.457 57.753 56.400 -0.174 0.000 0.801 17 E CB -0.137 29.477 29.700 -0.142 0.000 0.743 17 E HN 0.445 nan 8.360 nan 0.000 0.453 18 A N 0.958 123.493 122.820 -0.475 0.000 1.978 18 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 18 A C 2.322 179.604 177.584 -0.503 0.000 1.170 18 A CA 1.158 52.728 52.037 -0.779 0.000 0.636 18 A CB -0.606 17.634 19.000 -1.267 0.000 0.810 18 A HN 0.222 nan 8.150 nan 0.000 0.448 19 L N -1.493 119.518 121.223 -0.353 0.000 2.313 19 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 19 L C 2.091 178.966 176.870 0.009 0.000 1.119 19 L CA 0.539 55.271 54.840 -0.180 0.000 0.809 19 L CB -0.306 41.447 42.059 -0.510 0.000 0.933 19 L HN 0.324 nan 8.230 nan 0.000 0.449 20 R N -0.245 120.221 120.500 -0.056 0.000 2.325 20 R HA -0.008 4.332 4.340 -0.000 0.000 0.214 20 R C 1.345 177.671 176.300 0.044 0.000 0.961 20 R CA 0.243 56.350 56.100 0.012 0.000 1.086 20 R CB 0.161 30.454 30.300 -0.011 0.000 1.037 20 R HN 0.474 nan 8.270 nan 0.000 0.493 21 Q N -0.036 119.810 119.800 0.078 0.000 2.534 21 Q HA 0.075 4.414 4.340 -0.000 0.000 0.252 21 Q C -0.040 176.010 176.000 0.084 0.000 0.850 21 Q CA 0.390 56.261 55.803 0.112 0.000 0.974 21 Q CB 0.720 29.584 28.738 0.209 0.000 1.205 21 Q HN 0.280 nan 8.270 nan 0.000 0.593 22 N N 0.137 118.884 118.700 0.079 0.000 2.839 22 N HA 0.108 4.848 4.740 -0.000 0.000 0.230 22 N C -1.258 174.288 175.510 0.061 0.000 1.388 22 N CA -0.367 52.709 53.050 0.045 0.000 0.747 22 N CB -0.084 38.245 38.487 -0.263 0.000 1.411 22 N HN 0.110 nan 8.380 nan 0.000 0.556 23 Y N -0.530 119.801 120.300 0.053 0.000 2.659 23 Y HA 0.771 5.320 4.550 -0.001 0.000 0.333 23 Y C -0.486 175.509 175.900 0.158 0.000 1.064 23 Y CA -1.352 56.792 58.100 0.075 0.000 1.141 23 Y CB 1.532 39.987 38.460 -0.008 0.000 1.316 23 Y HN 0.029 nan 8.280 nan 0.000 0.509 24 R N 1.091 121.668 120.500 0.129 0.000 2.670 24 R HA 0.412 4.751 4.340 -0.000 0.000 0.289 24 R C 0.413 176.717 176.300 0.006 0.000 0.965 24 R CA -0.859 55.226 56.100 -0.025 0.000 0.899 24 R CB 2.152 32.471 30.300 0.033 0.000 1.173 24 R HN 0.817 nan 8.270 nan 0.000 0.456 25 L N 1.352 122.544 121.223 -0.051 0.000 2.187 25 L HA -0.204 4.135 4.340 -0.000 0.000 0.213 25 L C 1.497 178.418 176.870 0.085 0.000 1.100 25 L CA 1.386 56.257 54.840 0.052 0.000 0.765 25 L CB -0.289 41.807 42.059 0.062 0.000 0.904 25 L HN 0.746 nan 8.230 nan 0.000 0.437 26 D N -1.048 119.382 120.400 0.050 0.000 2.328 26 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 26 D C 1.381 177.715 176.300 0.057 0.000 1.072 26 D CA 0.838 54.865 54.000 0.045 0.000 0.850 26 D CB 0.603 41.413 40.800 0.016 0.000 0.922 26 D HN 0.296 nan 8.370 nan 0.000 0.516 27 G N 1.365 110.217 108.800 0.086 0.000 2.490 27 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.214 27 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.214 27 G C 0.504 175.454 174.900 0.083 0.000 1.151 27 G CA 0.027 45.180 45.100 0.087 0.000 0.684 27 G HN 0.716 nan 8.290 nan 0.000 0.518 28 R N 1.599 122.137 120.500 0.063 0.000 2.784 28 R HA 0.518 4.858 4.340 -0.000 0.000 0.266 28 R C 0.763 177.126 176.300 0.105 0.000 1.044 28 R CA 0.579 56.718 56.100 0.064 0.000 1.151 28 R CB 0.320 30.643 30.300 0.039 0.000 1.037 28 R HN 0.747 nan 8.270 nan 0.000 0.478 29 S N 0.960 116.726 115.700 0.111 0.000 2.713 29 S HA 0.200 4.669 4.470 -0.000 0.000 0.277 29 S C 0.985 175.753 174.600 0.281 0.000 1.168 29 S CA -0.944 57.354 58.200 0.164 0.000 0.994 29 S CB 0.385 63.630 63.200 0.075 0.000 1.054 29 S HN 0.637 nan 8.310 nan 0.000 0.555 30 F N 1.149 121.098 119.950 -0.001 0.000 2.333 30 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 30 F C 1.628 177.427 175.800 -0.002 0.000 1.083 30 F CA 0.728 58.722 58.000 -0.011 0.000 1.395 30 F CB -0.046 38.958 39.000 0.007 0.000 1.056 30 F HN 0.637 nan 8.300 nan 0.000 0.529 31 D N -0.431 120.099 120.400 0.215 0.000 2.463 31 D HA 0.010 4.649 4.640 -0.000 0.000 0.224 31 D C 0.093 176.453 176.300 0.100 0.000 1.174 31 D CA -0.082 54.004 54.000 0.144 0.000 0.829 31 D CB -0.452 40.446 40.800 0.164 0.000 0.993 31 D HN 0.229 nan 8.370 nan 0.000 0.497 32 Q N 0.325 120.174 119.800 0.082 0.000 2.325 32 Q HA 0.326 4.666 4.340 -0.000 0.000 0.262 32 Q C -1.450 174.590 176.000 0.066 0.000 0.968 32 Q CA -0.864 54.988 55.803 0.082 0.000 0.877 32 Q CB 1.005 29.786 28.738 0.071 0.000 1.253 32 Q HN 0.152 nan 8.270 nan 0.000 0.448 33 F N 3.310 123.234 119.950 -0.043 0.000 2.410 33 F HA 0.337 4.864 4.527 -0.000 0.000 0.348 33 F C 0.383 176.165 175.800 -0.032 0.000 1.106 33 F CA -0.367 57.601 58.000 -0.054 0.000 1.163 33 F CB 0.654 39.620 39.000 -0.057 0.000 1.129 33 F HN 0.478 nan 8.300 nan 0.000 0.516 34 R N 3.634 124.013 120.500 -0.201 0.000 2.619 34 R HA -0.055 4.284 4.340 -0.000 0.000 0.268 34 R C -0.582 175.779 176.300 0.103 0.000 0.990 34 R CA -0.055 56.006 56.100 -0.066 0.000 1.092 34 R CB 0.043 30.245 30.300 -0.164 0.000 0.935 34 R HN 0.574 nan 8.270 nan 0.000 0.415 35 D N 1.805 122.247 120.400 0.071 0.000 2.487 35 D HA -0.008 4.632 4.640 -0.000 0.000 0.243 35 D C -0.312 176.036 176.300 0.080 0.000 1.154 35 D CA 0.381 54.427 54.000 0.078 0.000 0.876 35 D CB 0.629 41.453 40.800 0.040 0.000 1.161 35 D HN 0.049 nan 8.370 nan 0.000 0.478 36 V N 3.722 123.694 119.914 0.097 0.000 2.432 36 V HA 0.107 4.227 4.120 -0.000 0.000 0.275 36 V C 0.509 176.612 176.094 0.016 0.000 1.043 36 V CA -0.320 62.028 62.300 0.081 0.000 0.925 36 V CB 1.046 32.928 31.823 0.098 0.000 0.985 36 V HN 0.374 nan 8.190 nan 0.000 0.466 37 E N 5.864 126.057 120.200 -0.010 0.000 2.149 37 E HA 0.449 4.798 4.350 -0.000 0.000 0.255 37 E C -0.957 175.584 176.600 -0.097 0.000 0.888 37 E CA -0.311 56.063 56.400 -0.044 0.000 0.742 37 E CB 1.691 31.371 29.700 -0.033 0.000 1.164 37 E HN 0.559 nan 8.360 nan 0.000 0.422 38 I N 2.158 122.642 120.570 -0.143 0.000 2.342 38 I HA 0.253 4.422 4.170 -0.000 0.000 0.291 38 I C 0.134 176.039 176.117 -0.353 0.000 1.010 38 I CA -0.253 60.875 61.300 -0.287 0.000 1.308 38 I CB 1.426 39.220 38.000 -0.344 0.000 1.400 38 I HN 0.268 nan 8.210 nan 0.000 0.488 39 T N 6.280 120.585 114.554 -0.415 0.000 2.841 39 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 39 T C -0.584 173.864 174.700 -0.420 0.000 0.991 39 T CA -0.358 61.551 62.100 -0.318 0.000 0.966 39 T CB 0.740 69.526 68.868 -0.136 0.000 0.962 39 T HN 0.100 nan 8.240 nan 0.000 0.438 40 F N 1.769 121.644 119.950 -0.126 0.000 2.404 40 F HA 0.641 5.167 4.527 -0.000 0.000 0.339 40 F C 1.180 176.937 175.800 -0.072 0.000 1.105 40 F CA -0.409 57.477 58.000 -0.191 0.000 1.087 40 F CB 1.118 39.886 39.000 -0.386 0.000 1.143 40 F HN 0.640 nan 8.300 nan 0.000 0.491 41 G N 0.609 109.515 108.800 0.177 0.000 2.568 41 G HA2 0.472 4.431 3.960 -0.000 0.000 0.293 41 G HA3 0.472 4.431 3.960 -0.000 0.000 0.293 41 G C 0.767 175.724 174.900 0.095 0.000 1.347 41 G CA -0.069 45.107 45.100 0.126 0.000 1.039 41 G HN 0.745 nan 8.290 nan 0.000 0.523 42 K N -0.659 119.762 120.400 0.037 0.000 1.985 42 K HA 0.010 4.330 4.320 -0.000 0.000 0.210 42 K C 1.160 177.689 176.600 -0.119 0.000 1.047 42 K CA 1.450 57.713 56.287 -0.039 0.000 0.932 42 K CB -0.763 31.719 32.500 -0.031 0.000 0.716 42 K HN 0.540 nan 8.250 nan 0.000 0.439 43 E N -0.316 119.858 120.200 -0.043 0.000 2.366 43 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 43 E C -0.489 176.098 176.600 -0.021 0.000 1.051 43 E CA -0.838 55.523 56.400 -0.065 0.000 0.884 43 E CB 0.204 29.940 29.700 0.061 0.000 1.006 43 E HN 0.308 nan 8.360 nan 0.000 0.417 44 F N 0.514 120.467 119.950 0.004 0.000 2.563 44 F HA 0.250 4.776 4.527 -0.001 0.000 0.363 44 F C 1.842 177.764 175.800 0.203 0.000 1.123 44 F CA 1.397 59.315 58.000 -0.137 0.000 1.307 44 F CB 0.359 39.122 39.000 -0.395 0.000 1.115 44 F HN 0.642 nan 8.300 nan 0.000 0.592 45 G N 1.309 110.453 108.800 0.573 0.000 2.175 45 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.244 45 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.244 45 G C -0.208 174.908 174.900 0.359 0.000 0.982 45 G CA -0.009 45.421 45.100 0.550 0.000 0.641 45 G HN 0.691 nan 8.290 nan 0.000 0.527 46 D N 0.636 121.268 120.400 0.386 0.000 2.412 46 D HA 0.560 5.200 4.640 -0.000 0.000 0.224 46 D C -0.415 175.963 176.300 0.131 0.000 1.093 46 D CA -0.087 54.026 54.000 0.187 0.000 0.850 46 D CB 1.390 42.326 40.800 0.226 0.000 1.046 46 D HN 0.275 nan 8.370 nan 0.000 0.507 47 V N 2.635 122.480 119.914 -0.114 0.000 2.876 47 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 47 V C -1.046 174.859 176.094 -0.316 0.000 1.085 47 V CA -0.449 61.711 62.300 -0.233 0.000 0.945 47 V CB 2.317 34.009 31.823 -0.219 0.000 1.017 47 V HN 0.504 nan 8.190 nan 0.000 0.428 48 S N 3.509 119.063 115.700 -0.243 0.000 2.594 48 S HA 0.783 5.252 4.470 -0.000 0.000 0.296 48 S C -1.244 173.246 174.600 -0.182 0.000 1.124 48 S CA -0.412 57.711 58.200 -0.127 0.000 1.011 48 S CB 1.556 64.754 63.200 -0.002 0.000 1.016 48 S HN 0.671 nan 8.310 nan 0.000 0.485 49 V N 4.977 124.797 119.914 -0.158 0.000 2.604 49 V HA 0.602 4.722 4.120 -0.000 0.000 0.305 49 V C -0.260 175.781 176.094 -0.088 0.000 1.043 49 V CA -0.785 61.434 62.300 -0.135 0.000 0.888 49 V CB 1.880 33.626 31.823 -0.129 0.000 0.995 49 V HN 0.806 nan 8.190 nan 0.000 0.429 50 K N 4.877 125.243 120.400 -0.056 0.000 2.345 50 K HA 0.778 5.097 4.320 -0.000 0.000 0.255 50 K C -1.239 175.359 176.600 -0.003 0.000 0.934 50 K CA -0.599 55.672 56.287 -0.026 0.000 0.801 50 K CB 1.753 34.239 32.500 -0.025 0.000 1.137 50 K HN 0.679 nan 8.250 nan 0.000 0.424 51 M N 4.610 124.213 119.600 0.005 0.000 2.031 51 M HA 0.243 4.723 4.480 -0.000 0.000 0.273 51 M C 0.297 176.586 176.300 -0.019 0.000 0.904 51 M CA -0.098 55.200 55.300 -0.002 0.000 0.963 51 M CB 1.613 34.206 32.600 -0.010 0.000 1.707 51 M HN 1.090 nan 8.290 nan 0.000 0.427 52 G N 2.792 111.582 108.800 -0.017 0.000 2.634 52 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.318 52 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.318 52 G C 0.464 175.363 174.900 -0.002 0.000 1.207 52 G CA 0.633 45.724 45.100 -0.014 0.000 0.987 52 G HN 0.690 nan 8.290 nan 0.000 0.547 53 N N 1.620 120.321 118.700 0.002 0.000 2.268 53 N HA 0.173 4.913 4.740 -0.000 0.000 0.204 53 N C 0.192 175.724 175.510 0.035 0.000 1.124 53 N CA 0.776 53.835 53.050 0.015 0.000 0.838 53 N CB 0.468 38.962 38.487 0.012 0.000 0.994 53 N HN 0.452 nan 8.380 nan 0.000 0.489 54 T N 1.305 115.884 114.554 0.043 0.000 2.767 54 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 54 T C 0.443 175.183 174.700 0.065 0.000 0.963 54 T CA -0.342 61.816 62.100 0.096 0.000 1.019 54 T CB 1.130 70.076 68.868 0.130 0.000 0.923 54 T HN 0.207 nan 8.240 nan 0.000 0.468 55 K N 2.227 122.666 120.400 0.066 0.000 2.507 55 K HA 0.743 5.062 4.320 -0.000 0.000 0.252 55 K C -0.929 175.602 176.600 -0.116 0.000 0.943 55 K CA -0.793 55.488 56.287 -0.011 0.000 0.808 55 K CB 1.249 33.755 32.500 0.009 0.000 1.142 55 K HN 0.572 nan 8.250 nan 0.000 0.426 56 V N 1.904 121.668 119.914 -0.250 0.000 2.735 56 V HA 0.570 4.689 4.120 -0.000 0.000 0.310 56 V C -0.456 175.516 176.094 -0.203 0.000 1.061 56 V CA -1.059 60.949 62.300 -0.488 0.000 0.913 56 V CB 1.779 33.077 31.823 -0.874 0.000 1.005 56 V HN 0.955 nan 8.190 nan 0.000 0.428 57 H N 2.560 121.508 119.070 -0.204 0.000 2.489 57 H HA 0.569 5.125 4.556 -0.001 0.000 0.343 57 H C -1.332 173.953 175.328 -0.072 0.000 1.086 57 H CA -0.272 55.718 56.048 -0.098 0.000 1.198 57 H CB 1.858 31.606 29.762 -0.025 0.000 1.490 57 H HN 0.886 nan 8.280 nan 0.000 0.504 58 C N 5.743 124.718 119.300 -0.541 0.000 2.529 58 C HA 0.641 5.101 4.460 -0.000 0.000 0.329 58 C C -0.549 174.178 174.990 -0.438 0.000 1.194 58 C CA -0.631 58.187 59.018 -0.334 0.000 1.779 58 C CB 0.988 28.618 27.740 -0.184 0.000 2.322 58 C HN 0.998 nan 8.230 nan 0.000 0.500 59 R N 5.278 125.691 120.500 -0.145 0.000 2.500 59 R HA 0.505 4.844 4.340 -0.000 0.000 0.299 59 R C -1.198 175.091 176.300 -0.018 0.000 1.038 59 R CA -0.560 55.525 56.100 -0.025 0.000 0.903 59 R CB 0.710 31.077 30.300 0.110 0.000 1.177 59 R HN 0.739 nan 8.270 nan 0.000 0.455 60 I N 3.910 124.461 120.570 -0.031 0.000 2.416 60 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 60 I C 0.555 176.454 176.117 -0.363 0.000 1.051 60 I CA 0.185 61.330 61.300 -0.258 0.000 1.375 60 I CB 1.007 38.737 38.000 -0.449 0.000 1.407 60 I HN 0.663 nan 8.210 nan 0.000 0.516 61 S N 5.288 120.775 115.700 -0.355 0.000 2.704 61 S HA 0.794 5.264 4.470 -0.000 0.000 0.296 61 S C -0.677 173.790 174.600 -0.222 0.000 1.138 61 S CA -0.815 57.277 58.200 -0.180 0.000 0.875 61 S CB 2.635 65.833 63.200 -0.003 0.000 1.151 61 S HN 0.818 nan 8.310 nan 0.000 0.500 62 C N 0.961 120.264 119.300 0.006 0.000 3.146 62 C HA 0.786 5.245 4.460 -0.000 0.000 0.405 62 C C -1.994 173.144 174.990 0.246 0.000 1.012 62 C CA 0.118 59.177 59.018 0.068 0.000 1.217 62 C CB 0.558 28.358 27.740 0.100 0.000 1.599 62 C HN 1.284 nan 8.230 nan 0.000 0.567 63 Q N 5.347 125.387 119.800 0.401 0.000 2.545 63 Q HA 0.525 4.864 4.340 -0.000 0.000 0.273 63 Q C -1.675 174.538 176.000 0.354 0.000 0.975 63 Q CA -0.723 55.322 55.803 0.403 0.000 0.876 63 Q CB 1.340 30.203 28.738 0.208 0.000 1.472 63 Q HN 0.858 nan 8.270 nan 0.000 0.389 64 I N 2.237 122.870 120.570 0.105 0.000 2.692 64 I HA 0.511 4.681 4.170 -0.000 0.000 0.284 64 I C 0.129 176.192 176.117 -0.091 0.000 1.159 64 I CA 0.396 61.588 61.300 -0.180 0.000 1.423 64 I CB 1.098 38.866 38.000 -0.387 0.000 1.380 64 I HN 0.758 nan 8.210 nan 0.000 0.580 65 A N 4.327 127.073 122.820 -0.123 0.000 2.594 65 A HA 0.958 5.277 4.320 -0.000 0.000 0.291 65 A C -0.571 176.932 177.584 -0.135 0.000 1.105 65 A CA 0.080 52.056 52.037 -0.101 0.000 0.694 65 A CB 1.862 20.817 19.000 -0.075 0.000 1.291 65 A HN 0.820 nan 8.150 nan 0.000 0.410 66 Q N -0.586 119.139 119.800 -0.125 0.000 0.000 66 Q HA 0.873 5.213 4.340 -0.000 0.000 0.000 66 Q C -3.403 nan 176.000 nan 0.000 0.000 66 Q CA -0.476 55.253 55.803 -0.124 0.000 0.000 66 Q CB 1.433 nan 28.738 nan 0.000 0.000 66 Q HN 1.400 nan 8.270 nan 0.000 0.000 67 P HA 0.406 nan 4.420 nan 0.000 0.000 67 P C -2.038 175.135 177.300 -0.212 0.000 0.000 67 P CA -0.545 62.417 63.100 -0.230 0.000 0.000 67 P CB 0.645 32.266 31.700 -0.131 0.000 0.000 68 Y N 0.053 120.342 120.300 -0.018 0.000 2.480 68 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 68 Y C 2.578 178.454 175.900 -0.039 0.000 1.220 68 Y CA 1.358 59.446 58.100 -0.019 0.000 1.430 68 Y CB -0.398 38.060 38.460 -0.002 0.000 1.311 68 Y HN 0.597 nan 8.280 nan 0.000 0.575 69 E N 1.343 121.629 120.200 0.144 0.000 2.085 69 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 69 E C 1.458 178.079 176.600 0.036 0.000 0.994 69 E CA 1.978 58.407 56.400 0.048 0.000 0.801 69 E CB -0.568 29.153 29.700 0.036 0.000 0.743 69 E HN 0.788 nan 8.360 nan 0.000 0.453 70 D N 0.077 120.515 120.400 0.063 0.000 2.126 70 D HA -0.122 4.517 4.640 -0.000 0.000 0.190 70 D C 0.776 177.109 176.300 0.055 0.000 1.001 70 D CA 1.404 55.434 54.000 0.049 0.000 0.841 70 D CB -0.003 40.821 40.800 0.041 0.000 0.949 70 D HN 0.292 nan 8.370 nan 0.000 0.446 71 R N 0.450 121.000 120.500 0.084 0.000 2.587 71 R HA 0.198 4.538 4.340 -0.000 0.000 0.283 71 R C -1.974 174.312 176.300 -0.024 0.000 1.472 71 R CA -1.326 54.821 56.100 0.077 0.000 1.578 71 R CB 1.195 31.584 30.300 0.150 0.000 1.130 71 R HN 0.161 nan 8.270 nan 0.000 0.602 72 P HA -0.070 nan 4.420 nan 0.000 0.221 72 P C 0.458 177.529 177.300 -0.381 0.000 1.150 72 P CA 0.929 63.787 63.100 -0.403 0.000 0.800 72 P CB 0.112 31.389 31.700 -0.705 0.000 0.787 73 F N 0.621 120.585 119.950 0.025 0.000 2.645 73 F HA 0.228 4.755 4.527 -0.001 0.000 0.300 73 F C 1.088 176.905 175.800 0.028 0.000 1.115 73 F CA -0.414 57.598 58.000 0.020 0.000 1.355 73 F CB -0.196 38.816 39.000 0.021 0.000 1.026 73 F HN 0.016 nan 8.300 nan 0.000 0.536 74 E N -0.733 119.556 120.200 0.149 0.000 2.366 74 E HA 0.611 4.960 4.350 -0.000 0.000 0.278 74 E C -0.344 176.305 176.600 0.082 0.000 0.923 74 E CA -1.058 55.418 56.400 0.126 0.000 0.761 74 E CB 1.536 31.321 29.700 0.142 0.000 1.231 74 E HN 0.017 nan 8.360 nan 0.000 0.443 75 G N 1.647 110.503 108.800 0.094 0.000 2.510 75 G HA2 0.541 4.500 3.960 -0.000 0.000 0.280 75 G HA3 0.541 4.500 3.960 -0.000 0.000 0.280 75 G C -0.472 174.488 174.900 0.100 0.000 1.386 75 G CA -0.922 44.229 45.100 0.085 0.000 1.047 75 G HN 0.416 nan 8.290 nan 0.000 0.527 76 L N -0.769 120.519 121.223 0.109 0.000 2.362 76 L HA 0.585 4.924 4.340 -0.000 0.000 0.271 76 L C -1.378 175.643 176.870 0.252 0.000 1.002 76 L CA -0.734 54.185 54.840 0.132 0.000 0.818 76 L CB 2.306 44.366 42.059 0.002 0.000 1.298 76 L HN 0.391 nan 8.230 nan 0.000 0.420 77 F N 3.086 123.075 119.950 0.065 0.000 2.539 77 F HA 0.678 5.205 4.527 -0.000 0.000 0.328 77 F C -1.047 174.781 175.800 0.047 0.000 1.148 77 F CA -0.847 57.178 58.000 0.042 0.000 0.940 77 F CB 1.531 40.553 39.000 0.036 0.000 1.194 77 F HN 0.054 nan 8.300 nan 0.000 0.438 78 V N 6.869 126.544 119.914 -0.399 0.000 2.628 78 V HA 0.574 4.693 4.120 -0.000 0.000 0.306 78 V C -0.059 175.690 176.094 -0.574 0.000 1.045 78 V CA -0.847 61.222 62.300 -0.385 0.000 0.905 78 V CB 1.868 33.613 31.823 -0.131 0.000 0.997 78 V HN 0.620 nan 8.190 nan 0.000 0.436 79 I N 2.977 123.278 120.570 -0.449 0.000 2.562 79 I HA 0.710 4.879 4.170 -0.000 0.000 0.301 79 I C -0.095 175.947 176.117 -0.126 0.000 1.003 79 I CA -0.363 60.764 61.300 -0.290 0.000 1.127 79 I CB 2.220 40.070 38.000 -0.249 0.000 1.304 79 I HN 0.746 nan 8.210 nan 0.000 0.446 80 S N 2.972 118.640 115.700 -0.053 0.000 2.736 80 S HA 0.573 5.043 4.470 -0.000 0.000 0.285 80 S C -0.504 174.135 174.600 0.065 0.000 1.163 80 S CA -0.603 57.603 58.200 0.010 0.000 1.025 80 S CB 1.361 64.572 63.200 0.017 0.000 1.030 80 S HN 0.711 nan 8.310 nan 0.000 0.486 81 T N 0.403 115.020 114.554 0.105 0.000 2.929 81 T HA 0.784 5.134 4.350 -0.000 0.000 0.284 81 T C -0.552 174.264 174.700 0.193 0.000 1.014 81 T CA -0.707 61.507 62.100 0.190 0.000 1.051 81 T CB 1.145 70.171 68.868 0.264 0.000 1.028 81 T HN 0.920 nan 8.240 nan 0.000 0.485 82 E N -0.313 120.023 120.200 0.226 0.000 2.712 82 E HA 0.481 4.830 4.350 -0.000 0.000 0.372 82 E C 0.001 176.640 176.600 0.065 0.000 1.058 82 E CA -0.962 55.526 56.400 0.147 0.000 0.747 82 E CB -0.539 29.258 29.700 0.162 0.000 1.596 82 E HN 0.908 nan 8.360 nan 0.000 0.380 83 I N 1.088 121.695 120.570 0.062 0.000 2.906 83 I HA 0.420 4.590 4.170 -0.000 0.000 0.302 83 I C 0.760 176.824 176.117 -0.090 0.000 1.220 83 I CA 1.217 62.514 61.300 -0.005 0.000 1.441 83 I CB -0.576 37.375 38.000 -0.082 0.000 1.336 83 I HN 0.887 nan 8.210 nan 0.000 0.565 108 I N 2.513 123.105 120.570 0.036 0.000 2.236 108 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 108 I C 2.932 179.072 176.117 0.039 0.000 1.102 108 I CA 2.996 64.308 61.300 0.021 0.000 1.365 108 I CB -0.838 37.150 38.000 -0.021 0.000 1.051 108 I HN 0.818 nan 8.210 nan 0.000 0.420 109 E N 1.438 121.660 120.200 0.035 0.000 2.037 109 E HA -0.377 3.973 4.350 -0.000 0.000 0.214 109 E C 2.433 179.070 176.600 0.061 0.000 1.041 109 E CA 2.916 59.339 56.400 0.038 0.000 0.872 109 E CB -1.352 28.367 29.700 0.032 0.000 0.785 109 E HN 0.550 nan 8.360 nan 0.000 0.476 110 K N 0.660 121.093 120.400 0.056 0.000 1.969 110 K HA -0.216 4.104 4.320 -0.000 0.000 0.223 110 K C 2.752 179.396 176.600 0.073 0.000 1.048 110 K CA 3.081 59.404 56.287 0.060 0.000 0.983 110 K CB -1.670 30.860 32.500 0.049 0.000 0.738 110 K HN 1.125 nan 8.250 nan 0.000 0.446 111 S N 0.856 116.596 115.700 0.066 0.000 2.112 111 S HA -0.363 4.106 4.470 -0.000 0.000 0.467 111 S C 2.202 176.847 174.600 0.076 0.000 0.990 111 S CA 3.868 62.108 58.200 0.065 0.000 2.788 111 S CB -2.068 61.169 63.200 0.061 0.000 2.015 111 S HN 1.646 nan 8.310 nan 0.000 0.525 112 V N 1.273 121.249 119.914 0.102 0.000 2.233 112 V HA -0.291 3.829 4.120 -0.000 0.000 0.256 112 V C 2.843 178.997 176.094 0.100 0.000 1.069 112 V CA 3.760 66.134 62.300 0.124 0.000 1.054 112 V CB -2.283 29.712 31.823 0.288 0.000 0.664 112 V HN 0.897 nan 8.190 nan 0.000 0.453 113 R N 0.649 121.247 120.500 0.163 0.000 2.057 113 R HA 0.049 4.389 4.340 -0.000 0.000 0.229 113 R C 2.704 179.051 176.300 0.078 0.000 1.136 113 R CA 3.571 59.752 56.100 0.133 0.000 0.952 113 R CB -1.778 28.634 30.300 0.186 0.000 0.848 113 R HN 0.910 nan 8.270 nan 0.000 0.430 114 R N 0.442 120.986 120.500 0.075 0.000 2.119 114 R HA -0.154 4.186 4.340 -0.000 0.000 0.246 114 R C 2.644 178.970 176.300 0.042 0.000 1.146 114 R CA 2.426 58.559 56.100 0.054 0.000 0.962 114 R CB -1.801 28.530 30.300 0.052 0.000 0.863 114 R HN 0.713 nan 8.270 nan 0.000 0.442 115 S N -0.930 114.793 115.700 0.039 0.000 2.442 115 S HA 0.192 4.662 4.470 -0.000 0.000 0.236 115 S C 1.650 176.261 174.600 0.018 0.000 1.007 115 S CA 1.523 59.739 58.200 0.027 0.000 0.965 115 S CB -0.641 62.573 63.200 0.024 0.000 0.773 115 S HN 1.927 nan 8.310 nan 0.000 0.504 116 G N 0.279 109.088 108.800 0.015 0.000 2.246 116 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.273 116 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.273 116 G C 0.765 175.656 174.900 -0.016 0.000 1.055 116 G CA 0.477 45.578 45.100 0.003 0.000 0.851 116 G HN 0.944 nan 8.290 nan 0.000 0.500 117 A N -0.919 121.885 122.820 -0.027 0.000 1.855 117 A HA 0.413 4.732 4.320 -0.000 0.000 0.215 117 A C 1.430 178.963 177.584 -0.085 0.000 1.191 117 A CA 1.661 53.671 52.037 -0.045 0.000 0.613 117 A CB 0.007 18.983 19.000 -0.041 0.000 0.829 117 A HN 1.436 nan 8.150 nan 0.000 0.442 118 L N 1.125 122.260 121.223 -0.146 0.000 2.259 118 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 118 L C -0.871 175.930 176.870 -0.114 0.000 1.051 118 L CA -0.744 53.975 54.840 -0.201 0.000 0.824 118 L CB 0.603 42.386 42.059 -0.460 0.000 1.206 118 L HN 0.185 nan 8.230 nan 0.000 0.429 119 D N 3.605 123.967 120.400 -0.064 0.000 2.383 119 D HA 0.021 4.660 4.640 -0.000 0.000 0.245 119 D C 1.325 177.628 176.300 0.006 0.000 1.263 119 D CA 0.129 54.118 54.000 -0.018 0.000 0.936 119 D CB 0.856 41.652 40.800 -0.007 0.000 1.053 119 D HN 0.470 nan 8.370 nan 0.000 0.507 120 V N 1.344 121.272 119.914 0.024 0.000 2.809 120 V HA -0.096 4.024 4.120 -0.000 0.000 0.256 120 V C 1.687 177.832 176.094 0.085 0.000 1.080 120 V CA 1.037 63.373 62.300 0.061 0.000 1.102 120 V CB -0.535 31.342 31.823 0.090 0.000 0.705 120 V HN 0.345 nan 8.190 nan 0.000 0.475 121 E N 1.587 121.833 120.200 0.076 0.000 2.150 121 E HA -0.024 4.325 4.350 -0.000 0.000 0.193 121 E C 2.209 178.859 176.600 0.084 0.000 0.985 121 E CA 1.034 57.487 56.400 0.088 0.000 0.814 121 E CB -0.417 29.324 29.700 0.069 0.000 0.752 121 E HN 0.728 nan 8.360 nan 0.000 0.466 122 G N 0.551 109.392 108.800 0.069 0.000 2.776 122 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.209 122 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.209 122 G C 1.251 176.227 174.900 0.126 0.000 1.145 122 G CA 0.061 45.206 45.100 0.076 0.000 0.791 122 G HN 0.121 nan 8.290 nan 0.000 0.530 123 L N 0.309 121.620 121.223 0.147 0.000 2.607 123 L HA 0.236 4.575 4.340 -0.000 0.000 0.228 123 L C 1.085 178.059 176.870 0.173 0.000 1.123 123 L CA -0.644 54.344 54.840 0.247 0.000 0.890 123 L CB 0.069 42.270 42.059 0.237 0.000 1.103 123 L HN 0.203 nan 8.230 nan 0.000 0.468 124 C N 0.485 119.853 119.300 0.113 0.000 2.585 124 C HA 0.258 4.718 4.460 -0.000 0.000 0.406 124 C C 1.598 176.600 174.990 0.020 0.000 1.312 124 C CA -0.343 58.710 59.018 0.059 0.000 1.924 124 C CB -0.137 27.666 27.740 0.105 0.000 2.578 124 C HN 0.413 nan 8.230 nan 0.000 0.580 125 I N 4.336 124.869 120.570 -0.062 0.000 3.196 125 I HA 0.175 4.345 4.170 -0.000 0.000 0.248 125 I C -0.036 176.042 176.117 -0.065 0.000 1.105 125 I CA 0.510 61.748 61.300 -0.103 0.000 1.482 125 I CB -0.063 37.782 38.000 -0.258 0.000 1.400 125 I HN 0.420 nan 8.210 nan 0.000 0.464 126 V N 2.258 122.123 119.914 -0.080 0.000 2.407 126 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 126 V C 0.126 176.190 176.094 -0.051 0.000 1.018 126 V CA -1.292 60.977 62.300 -0.051 0.000 0.842 126 V CB 1.155 32.937 31.823 -0.069 0.000 0.996 126 V HN 0.306 nan 8.190 nan 0.000 0.426 127 A N 3.825 126.642 122.820 -0.006 0.000 2.598 127 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 127 A C 1.708 179.197 177.584 -0.159 0.000 1.032 127 A CA 1.152 53.146 52.037 -0.072 0.000 0.760 127 A CB -0.596 18.432 19.000 0.046 0.000 0.946 127 A HN 2.328 nan 8.150 nan 0.000 0.512 128 G N 1.047 109.702 108.800 -0.240 0.000 2.284 128 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 128 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 128 G C 1.200 176.022 174.900 -0.129 0.000 0.997 128 G CA 1.564 46.546 45.100 -0.197 0.000 0.621 128 G HN 2.355 nan 8.290 nan 0.000 0.534 129 S N -2.013 113.619 115.700 -0.115 0.000 2.769 129 S HA 0.663 5.132 4.470 -0.000 0.000 0.258 129 S C 0.676 175.206 174.600 -0.116 0.000 1.080 129 S CA 1.463 59.603 58.200 -0.101 0.000 0.943 129 S CB 0.528 63.678 63.200 -0.082 0.000 0.893 129 S HN 1.852 nan 8.310 nan 0.000 0.490 130 K N 0.548 120.869 120.400 -0.132 0.000 2.498 130 K HA 0.843 5.162 4.320 -0.000 0.000 0.254 130 K C -0.552 175.928 176.600 -0.199 0.000 0.933 130 K CA -0.458 55.723 56.287 -0.176 0.000 0.806 130 K CB 0.821 33.203 32.500 -0.196 0.000 1.301 130 K HN 1.337 nan 8.250 nan 0.000 0.432 131 C N -1.717 117.435 119.300 -0.247 0.000 3.259 131 C HA 0.814 5.274 4.460 -0.000 0.000 0.344 131 C C -1.529 173.313 174.990 -0.247 0.000 1.401 131 C CA -1.328 57.554 59.018 -0.228 0.000 1.219 131 C CB -0.109 27.576 27.740 -0.092 0.000 1.521 131 C HN 1.011 nan 8.230 nan 0.000 0.455 132 W N 1.504 122.790 121.300 -0.023 0.000 2.316 132 W HA 0.570 5.230 4.660 -0.001 0.000 0.311 132 W C 0.417 176.936 176.519 0.000 0.000 1.217 132 W CA 0.034 57.377 57.345 -0.003 0.000 1.199 132 W CB 1.517 30.992 29.460 0.025 0.000 1.202 132 W HN 1.022 nan 8.180 nan 0.000 0.528 133 A N 3.768 126.784 122.820 0.326 0.000 2.258 133 A HA 0.661 4.981 4.320 -0.000 0.000 0.316 133 A C -0.817 176.885 177.584 0.198 0.000 1.279 133 A CA -0.566 51.588 52.037 0.194 0.000 0.876 133 A CB 0.469 19.532 19.000 0.105 0.000 1.170 133 A HN 0.436 nan 8.150 nan 0.000 0.520 134 V N 3.094 123.118 119.914 0.185 0.000 2.532 134 V HA 0.568 4.687 4.120 -0.000 0.000 0.295 134 V C 0.458 176.640 176.094 0.146 0.000 1.041 134 V CA -0.545 61.829 62.300 0.123 0.000 0.926 134 V CB 1.558 33.453 31.823 0.121 0.000 0.992 134 V HN 0.963 nan 8.190 nan 0.000 0.457 135 R N 1.888 122.397 120.500 0.014 0.000 2.750 135 R HA 0.817 5.157 4.340 -0.000 0.000 0.281 135 R C -1.098 175.181 176.300 -0.036 0.000 0.972 135 R CA -0.569 55.516 56.100 -0.026 0.000 0.912 135 R CB 2.090 32.372 30.300 -0.030 0.000 1.187 135 R HN 0.826 nan 8.270 nan 0.000 0.464 136 A N 2.563 125.351 122.820 -0.053 0.000 2.332 136 A HA 0.268 4.588 4.320 -0.000 0.000 0.300 136 A C -1.518 176.049 177.584 -0.030 0.000 1.153 136 A CA -0.651 51.369 52.037 -0.028 0.000 0.764 136 A CB 1.334 20.344 19.000 0.017 0.000 1.174 136 A HN 0.679 nan 8.150 nan 0.000 0.467 137 D N 2.434 122.836 120.400 0.003 0.000 2.317 137 D HA 0.463 5.102 4.640 -0.000 0.000 0.234 137 D C -0.704 175.637 176.300 0.069 0.000 1.112 137 D CA 0.126 54.152 54.000 0.044 0.000 0.840 137 D CB 1.305 42.145 40.800 0.067 0.000 1.078 137 D HN 0.191 nan 8.370 nan 0.000 0.486 138 V N 4.427 124.390 119.914 0.082 0.000 2.427 138 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 138 V C -0.528 175.680 176.094 0.190 0.000 1.034 138 V CA -0.698 61.649 62.300 0.078 0.000 0.893 138 V CB 1.406 33.253 31.823 0.040 0.000 0.982 138 V HN 0.627 nan 8.190 nan 0.000 0.452 139 H N 3.978 123.075 119.070 0.045 0.000 2.823 139 H HA 0.513 5.069 4.556 -0.000 0.000 0.332 139 H C -1.355 173.993 175.328 0.034 0.000 0.980 139 H CA -0.535 55.579 56.048 0.110 0.000 1.286 139 H CB 1.006 30.834 29.762 0.109 0.000 1.541 139 H HN 0.489 nan 8.280 nan 0.000 0.521 140 F N 6.196 126.035 119.950 -0.185 0.000 2.424 140 F HA 0.133 4.660 4.527 -0.000 0.000 0.356 140 F C 0.789 176.490 175.800 -0.164 0.000 1.110 140 F CA -0.218 57.736 58.000 -0.076 0.000 1.161 140 F CB 0.902 39.932 39.000 0.050 0.000 1.115 140 F HN 0.533 nan 8.300 nan 0.000 0.507 141 L N 1.701 122.969 121.223 0.075 0.000 2.062 141 L HA 0.083 4.423 4.340 -0.000 0.000 0.202 141 L C 0.107 177.038 176.870 0.102 0.000 1.079 141 L CA 0.955 55.849 54.840 0.090 0.000 0.755 141 L CB -0.027 42.084 42.059 0.087 0.000 0.913 141 L HN 0.438 nan 8.230 nan 0.000 0.445 142 D N -1.376 119.102 120.400 0.131 0.000 2.787 142 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 142 D C -1.497 174.913 176.300 0.183 0.000 1.150 142 D CA -0.174 53.896 54.000 0.116 0.000 0.864 142 D CB 2.973 43.816 40.800 0.071 0.000 1.481 142 D HN -0.022 nan 8.370 nan 0.000 0.509 143 C N 1.670 121.046 119.300 0.127 0.000 2.319 143 C HA 0.313 4.773 4.460 -0.000 0.000 0.323 143 C C -0.006 175.007 174.990 0.039 0.000 1.277 143 C CA -0.429 58.653 59.018 0.107 0.000 1.517 143 C CB 0.268 28.008 27.740 -0.002 0.000 2.206 143 C HN 0.530 nan 8.230 nan 0.000 0.486 144 D N 2.469 122.896 120.400 0.046 0.000 2.957 144 D HA 0.440 5.080 4.640 -0.000 0.000 0.352 144 D C 0.644 176.942 176.300 -0.003 0.000 1.352 144 D CA 1.152 55.158 54.000 0.010 0.000 0.831 144 D CB -0.001 40.804 40.800 0.009 0.000 1.147 144 D HN 1.127 nan 8.370 nan 0.000 0.467 145 G N -0.323 108.473 108.800 -0.006 0.000 2.741 145 G HA2 0.198 4.157 3.960 -0.000 0.000 0.222 145 G HA3 0.198 4.157 3.960 -0.000 0.000 0.222 145 G C 0.890 175.811 174.900 0.035 0.000 1.364 145 G CA 0.025 45.121 45.100 -0.007 0.000 0.866 145 G HN 1.179 nan 8.290 nan 0.000 0.555 146 G N -1.741 107.069 108.800 0.017 0.000 2.168 146 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.257 146 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.257 146 G C 1.160 176.152 174.900 0.154 0.000 0.997 146 G CA 1.436 46.558 45.100 0.037 0.000 0.708 146 G HN 2.060 nan 8.290 nan 0.000 0.520 147 F N 0.933 120.855 119.950 -0.047 0.000 2.026 147 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 147 F C 2.814 178.651 175.800 0.061 0.000 1.133 147 F CA 2.945 60.842 58.000 -0.172 0.000 1.188 147 F CB -0.629 38.111 39.000 -0.433 0.000 0.968 147 F HN 0.184 nan 8.300 nan 0.000 0.476 148 I N 0.931 121.478 120.570 -0.039 0.000 2.091 148 I HA -0.339 3.831 4.170 -0.000 0.000 0.239 148 I C 2.351 178.457 176.117 -0.017 0.000 1.061 148 I CA 1.880 63.127 61.300 -0.089 0.000 1.317 148 I CB -1.467 36.567 38.000 0.057 0.000 1.031 148 I HN 0.310 nan 8.210 nan 0.000 0.401 149 D N 0.709 121.154 120.400 0.076 0.000 2.103 149 D HA -0.182 4.457 4.640 -0.000 0.000 0.190 149 D C 2.280 178.667 176.300 0.144 0.000 0.997 149 D CA 1.951 56.041 54.000 0.151 0.000 0.833 149 D CB -0.784 40.178 40.800 0.270 0.000 0.961 149 D HN 0.462 nan 8.370 nan 0.000 0.447 150 A N 0.558 123.468 122.820 0.151 0.000 1.908 150 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 150 A C 2.429 180.030 177.584 0.028 0.000 1.181 150 A CA 2.127 54.232 52.037 0.113 0.000 0.627 150 A CB -0.738 18.348 19.000 0.143 0.000 0.818 150 A HN 0.175 nan 8.150 nan 0.000 0.445 151 S N -1.225 114.500 115.700 0.042 0.000 2.372 151 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 151 S C 2.072 176.648 174.600 -0.040 0.000 1.044 151 S CA 1.568 59.737 58.200 -0.050 0.000 1.050 151 S CB -0.918 62.177 63.200 -0.175 0.000 0.901 151 S HN 0.821 nan 8.310 nan 0.000 0.447 152 C N 1.213 120.506 119.300 -0.012 0.000 2.457 152 C HA 0.099 4.559 4.460 -0.000 0.000 0.278 152 C C 2.383 177.375 174.990 0.004 0.000 1.309 152 C CA 0.137 59.160 59.018 0.007 0.000 1.735 152 C CB -1.484 26.269 27.740 0.022 0.000 1.992 152 C HN 0.587 nan 8.230 nan 0.000 0.493 153 I N 1.644 122.215 120.570 0.001 0.000 2.179 153 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 153 I C 2.926 179.023 176.117 -0.033 0.000 1.088 153 I CA 1.649 62.939 61.300 -0.016 0.000 1.357 153 I CB -0.546 37.447 38.000 -0.013 0.000 1.051 153 I HN 0.416 nan 8.210 nan 0.000 0.409 154 A N 0.274 123.060 122.820 -0.057 0.000 1.883 154 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 154 A C 2.439 179.996 177.584 -0.045 0.000 1.186 154 A CA 2.089 54.071 52.037 -0.092 0.000 0.624 154 A CB -1.034 17.878 19.000 -0.147 0.000 0.822 154 A HN 0.253 nan 8.150 nan 0.000 0.444 155 V N -1.065 118.843 119.914 -0.010 0.000 2.307 155 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 155 V C 2.570 178.697 176.094 0.056 0.000 1.045 155 V CA 2.258 64.583 62.300 0.042 0.000 1.024 155 V CB -0.559 31.322 31.823 0.095 0.000 0.651 155 V HN 0.560 nan 8.190 nan 0.000 0.449 156 M N 0.104 119.728 119.600 0.041 0.000 2.159 156 M HA -0.050 4.429 4.480 -0.000 0.000 0.263 156 M C 2.053 178.392 176.300 0.066 0.000 1.063 156 M CA 1.905 57.229 55.300 0.039 0.000 1.110 156 M CB -0.773 31.841 32.600 0.022 0.000 1.374 156 M HN 0.322 nan 8.290 nan 0.000 0.411 157 A N -0.793 122.066 122.820 0.065 0.000 1.873 157 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 157 A C 2.346 180.067 177.584 0.228 0.000 1.186 157 A CA 1.687 53.804 52.037 0.133 0.000 0.616 157 A CB -1.670 17.343 19.000 0.022 0.000 0.823 157 A HN 0.517 nan 8.150 nan 0.000 0.442 158 G N -0.010 108.876 108.800 0.144 0.000 2.491 158 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 158 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 158 G C 1.569 176.594 174.900 0.208 0.000 1.180 158 G CA 1.150 46.361 45.100 0.184 0.000 0.774 158 G HN 0.414 nan 8.290 nan 0.000 0.562 159 L N -0.442 120.853 121.223 0.119 0.000 2.083 159 L HA -0.033 4.306 4.340 -0.000 0.000 0.209 159 L C 3.028 179.964 176.870 0.111 0.000 1.083 159 L CA 1.123 56.006 54.840 0.071 0.000 0.752 159 L CB -0.268 41.778 42.059 -0.021 0.000 0.899 159 L HN 0.280 nan 8.230 nan 0.000 0.433 160 M N -1.865 117.810 119.600 0.124 0.000 2.492 160 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 160 M C 1.891 178.266 176.300 0.125 0.000 1.090 160 M CA 0.983 56.342 55.300 0.098 0.000 1.110 160 M CB -0.206 32.449 32.600 0.090 0.000 1.407 160 M HN 0.183 nan 8.290 nan 0.000 0.470 161 H N -0.679 118.451 119.070 0.100 0.000 2.592 161 H HA 0.185 4.741 4.556 -0.000 0.000 0.265 161 H C 0.017 175.430 175.328 0.141 0.000 0.955 161 H CA -0.194 55.891 56.048 0.061 0.000 1.175 161 H CB 0.397 30.232 29.762 0.121 0.000 1.433 161 H HN 0.183 nan 8.280 nan 0.000 0.537 162 F N 1.875 121.812 119.950 -0.021 0.000 2.406 162 F HA 0.355 4.882 4.527 -0.000 0.000 0.327 162 F C -0.535 175.115 175.800 -0.250 0.000 1.153 162 F CA -0.159 57.792 58.000 -0.081 0.000 1.218 162 F CB 0.563 39.544 39.000 -0.032 0.000 1.215 162 F HN -0.103 nan 8.300 nan 0.000 0.570 163 K N 4.268 123.856 120.400 -1.353 0.000 2.482 163 K HA 0.299 4.619 4.320 -0.000 0.000 0.251 163 K C -1.107 174.714 176.600 -1.297 0.000 0.936 163 K CA -1.043 54.561 56.287 -1.138 0.000 0.791 163 K CB 2.312 34.187 32.500 -1.041 0.000 1.213 163 K HN 0.529 nan 8.250 nan 0.000 0.428 164 K N 2.437 122.387 120.400 -0.749 0.000 2.237 164 K HA 0.222 4.542 4.320 -0.000 0.000 0.270 164 K C -2.396 174.012 176.600 -0.320 0.000 1.015 164 K CA -1.717 54.237 56.287 -0.556 0.000 0.949 164 K CB 0.364 32.565 32.500 -0.498 0.000 0.976 164 K HN 0.242 nan 8.250 nan 0.000 0.472 165 P HA -0.088 nan 4.420 nan 0.000 0.269 165 P C -0.880 176.498 177.300 0.129 0.000 1.217 165 P CA 0.087 63.225 63.100 0.063 0.000 0.783 165 P CB 0.446 32.330 31.700 0.308 0.000 0.898 166 D N 0.864 121.332 120.400 0.115 0.000 2.198 166 D HA 0.375 5.014 4.640 -0.000 0.000 0.245 166 D C -0.452 175.959 176.300 0.185 0.000 1.079 166 D CA -0.326 53.744 54.000 0.117 0.000 0.854 166 D CB 0.073 40.901 40.800 0.047 0.000 1.148 166 D HN 0.201 nan 8.370 nan 0.000 0.456 167 I N -0.883 119.800 120.570 0.188 0.000 2.693 167 I HA 0.770 4.940 4.170 -0.000 0.000 0.303 167 I C -0.253 175.919 176.117 0.093 0.000 1.025 167 I CA -0.927 60.474 61.300 0.169 0.000 1.086 167 I CB 1.973 40.051 38.000 0.131 0.000 1.268 167 I HN 0.362 nan 8.210 nan 0.000 0.440 168 T N 3.387 117.985 114.554 0.074 0.000 2.772 168 T HA 0.591 4.940 4.350 -0.000 0.000 0.288 168 T C 0.078 174.791 174.700 0.021 0.000 0.994 168 T CA -0.625 61.500 62.100 0.041 0.000 0.951 168 T CB 1.088 69.978 68.868 0.036 0.000 0.933 168 T HN 0.502 nan 8.240 nan 0.000 0.447 169 V N 2.877 122.796 119.914 0.007 0.000 3.121 169 V HA 0.297 4.416 4.120 -0.000 0.000 0.344 169 V C 1.451 177.540 176.094 -0.008 0.000 1.390 169 V CA 0.069 62.362 62.300 -0.013 0.000 1.177 169 V CB -1.769 30.037 31.823 -0.028 0.000 1.163 169 V HN 1.116 nan 8.190 nan 0.000 0.484 170 H N -0.344 118.726 119.070 0.000 0.000 2.822 170 H HA 0.488 5.044 4.556 -0.000 0.000 0.373 170 H C 1.695 177.021 175.328 -0.004 0.000 1.223 170 H CA 0.317 56.365 56.048 0.000 0.000 1.436 170 H CB 0.341 30.105 29.762 0.004 0.000 1.439 170 H HN 0.891 nan 8.280 nan 0.000 0.618 171 G N -1.734 107.063 108.800 -0.004 0.000 2.175 171 G HA2 0.101 4.061 3.960 -0.000 0.000 0.244 171 G HA3 0.101 4.061 3.960 -0.000 0.000 0.244 171 G C 1.106 175.999 174.900 -0.012 0.000 0.982 171 G CA 2.249 47.344 45.100 -0.007 0.000 0.641 171 G HN 2.453 nan 8.290 nan 0.000 0.527 172 E N -1.926 118.266 120.200 -0.013 0.000 4.277 172 E HA -0.491 3.859 4.350 -0.000 0.000 0.189 172 E C 1.447 178.032 176.600 -0.026 0.000 1.264 172 E CA 2.621 59.013 56.400 -0.014 0.000 2.321 172 E CB -1.976 nan 29.700 nan 0.000 1.841 172 E HN 1.184 nan 8.360 nan 0.000 0.373 173 Q N -0.134 119.649 119.800 -0.028 0.000 2.179 173 Q HA 0.494 4.834 4.340 -0.000 0.000 0.213 173 Q C 0.052 176.024 176.000 -0.046 0.000 0.833 173 Q CA 0.217 55.996 55.803 -0.041 0.000 0.990 173 Q CB 0.717 29.433 28.738 -0.037 0.000 1.132 173 Q HN 0.774 nan 8.270 nan 0.000 0.493 174 I N 1.280 121.829 120.570 -0.036 0.000 2.362 174 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 174 I C -0.399 175.698 176.117 -0.033 0.000 0.994 174 I CA -0.654 60.627 61.300 -0.031 0.000 1.158 174 I CB 1.577 39.568 38.000 -0.015 0.000 1.315 174 I HN -0.104 nan 8.210 nan 0.000 0.451 175 I N 6.667 127.210 120.570 -0.045 0.000 2.378 175 I HA 0.435 4.604 4.170 -0.000 0.000 0.291 175 I C -0.422 175.716 176.117 0.035 0.000 0.992 175 I CA -0.854 60.415 61.300 -0.052 0.000 1.154 175 I CB 1.824 39.727 38.000 -0.163 0.000 1.315 175 I HN 0.207 nan 8.210 nan 0.000 0.448 176 V N 6.019 125.980 119.914 0.079 0.000 2.581 176 V HA 0.568 4.688 4.120 -0.000 0.000 0.303 176 V C -0.575 175.669 176.094 0.250 0.000 1.041 176 V CA -0.421 61.968 62.300 0.149 0.000 0.907 176 V CB 1.655 33.523 31.823 0.077 0.000 0.994 176 V HN 0.851 nan 8.190 nan 0.000 0.442 177 H N 3.746 122.834 119.070 0.030 0.000 3.212 177 H HA 0.705 5.261 4.556 -0.000 0.000 0.306 177 H C -3.504 171.862 175.328 0.063 0.000 1.198 177 H CA -1.313 54.773 56.048 0.062 0.000 1.532 177 H CB 1.961 31.785 29.762 0.103 0.000 2.133 177 H HN 0.597 nan 8.280 nan 0.000 0.395 178 P HA 0.516 nan 4.420 nan 0.000 0.298 178 P C -0.514 176.775 177.300 -0.018 0.000 1.110 178 P CA 0.882 63.927 63.100 -0.093 0.000 1.336 178 P CB 3.166 34.791 31.700 -0.124 0.000 1.807 179 V N -3.427 116.478 119.914 -0.017 0.000 4.738 179 V HA 0.188 4.307 4.120 -0.000 0.000 0.138 179 V C 1.116 177.208 176.094 -0.003 0.000 1.312 179 V CA 0.708 62.999 62.300 -0.016 0.000 1.018 179 V CB -0.554 31.249 31.823 -0.035 0.000 1.139 179 V HN 0.688 nan 8.190 nan 0.000 0.640 180 N N 0.687 119.385 118.700 -0.004 0.000 2.503 180 N HA 0.010 4.750 4.740 -0.000 0.000 0.210 180 N C 1.690 177.199 175.510 -0.002 0.000 1.077 180 N CA 0.726 53.778 53.050 0.002 0.000 0.855 180 N CB 0.540 39.029 38.487 0.003 0.000 1.323 180 N HN 0.646 nan 8.380 nan 0.000 0.452 181 E N 1.000 121.197 120.200 -0.006 0.000 2.164 181 E HA -0.195 4.154 4.350 -0.000 0.000 0.206 181 E C -0.070 176.527 176.600 -0.004 0.000 1.032 181 E CA 1.249 57.646 56.400 -0.006 0.000 0.832 181 E CB 0.209 29.903 29.700 -0.010 0.000 0.742 181 E HN 0.258 nan 8.360 nan 0.000 0.460 182 R N 0.609 121.106 120.500 -0.005 0.000 2.750 182 R HA 0.331 4.671 4.340 -0.000 0.000 0.281 182 R C -0.804 175.487 176.300 -0.015 0.000 0.972 182 R CA -0.568 55.528 56.100 -0.006 0.000 0.912 182 R CB 1.439 31.740 30.300 0.001 0.000 1.187 182 R HN 0.112 nan 8.270 nan 0.000 0.464 183 E N 2.879 123.063 120.200 -0.027 0.000 2.338 183 E HA 0.200 4.550 4.350 -0.000 0.000 0.272 183 E C -2.004 174.542 176.600 -0.090 0.000 1.029 183 E CA -1.608 54.763 56.400 -0.049 0.000 0.872 183 E CB 0.600 30.270 29.700 -0.050 0.000 1.015 183 E HN 0.143 nan 8.360 nan 0.000 0.417 184 P HA -0.013 nan 4.420 nan 0.000 0.269 184 P C -0.924 176.208 177.300 -0.280 0.000 1.215 184 P CA -0.088 62.876 63.100 -0.227 0.000 0.780 184 P CB 0.562 32.060 31.700 -0.337 0.000 0.898 185 V N 3.722 123.477 119.914 -0.265 0.000 2.547 185 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 185 V C -2.003 173.912 176.094 -0.298 0.000 1.040 185 V CA -1.980 60.182 62.300 -0.229 0.000 0.913 185 V CB 1.436 33.181 31.823 -0.131 0.000 0.992 185 V HN 0.577 nan 8.190 nan 0.000 0.449 186 P HA 0.316 nan 4.420 nan 0.000 0.276 186 P C -0.802 176.405 177.300 -0.154 0.000 1.252 186 P CA -0.408 62.551 63.100 -0.236 0.000 0.802 186 P CB 0.831 32.417 31.700 -0.189 0.000 1.035 187 L N 0.355 121.514 121.223 -0.108 0.000 2.395 187 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 187 L C 1.416 178.249 176.870 -0.061 0.000 1.133 187 L CA -0.383 54.416 54.840 -0.069 0.000 0.812 187 L CB 0.027 42.063 42.059 -0.040 0.000 1.125 187 L HN 0.398 nan 8.230 nan 0.000 0.452 188 G N 3.044 111.815 108.800 -0.049 0.000 2.320 188 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 188 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 188 G C -0.604 174.271 174.900 -0.041 0.000 1.126 188 G CA -0.379 44.698 45.100 -0.039 0.000 0.896 188 G HN 0.453 nan 8.290 nan 0.000 0.436 189 I N 2.978 123.527 120.570 -0.036 0.000 2.382 189 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 189 I C 0.771 176.874 176.117 -0.023 0.000 1.002 189 I CA -0.554 60.725 61.300 -0.036 0.000 1.135 189 I CB 1.994 39.974 38.000 -0.034 0.000 1.288 189 I HN 0.440 nan 8.210 nan 0.000 0.448 190 L N 5.421 126.632 121.223 -0.021 0.000 2.477 190 L HA 0.283 4.623 4.340 -0.000 0.000 0.220 190 L C 0.980 177.849 176.870 -0.002 0.000 1.106 190 L CA 0.034 54.868 54.840 -0.009 0.000 0.851 190 L CB -0.735 41.320 42.059 -0.007 0.000 0.994 190 L HN 0.773 nan 8.230 nan 0.000 0.462 191 H N -0.177 118.891 119.070 -0.004 0.000 3.037 191 H HA 0.729 5.285 4.556 -0.000 0.000 0.355 191 H C -1.112 174.215 175.328 -0.001 0.000 1.263 191 H CA -0.840 55.210 56.048 0.004 0.000 1.129 191 H CB 0.956 30.726 29.762 0.013 0.000 1.861 191 H HN 0.058 nan 8.280 nan 0.000 0.546 192 I N 3.110 123.681 120.570 0.002 0.000 2.557 192 I HA 0.291 4.460 4.170 -0.000 0.000 0.277 192 I C -2.491 173.623 176.117 -0.004 0.000 1.106 192 I CA -1.712 59.586 61.300 -0.003 0.000 1.180 192 I CB 1.486 39.481 38.000 -0.008 0.000 1.392 192 I HN 0.402 nan 8.210 nan 0.000 0.506 193 P HA 0.252 nan 4.420 nan 0.000 0.271 193 P C -0.702 176.598 177.300 -0.000 0.000 1.216 193 P CA 0.068 63.175 63.100 0.012 0.000 0.771 193 P CB 1.580 33.296 31.700 0.027 0.000 0.864 194 I N 2.566 123.129 120.570 -0.011 0.000 2.582 194 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 194 I C 0.094 176.209 176.117 -0.003 0.000 1.066 194 I CA -0.854 60.426 61.300 -0.032 0.000 1.053 194 I CB 1.599 39.539 38.000 -0.100 0.000 1.241 194 I HN 0.350 nan 8.210 nan 0.000 0.421 195 C N 4.945 124.259 119.300 0.023 0.000 2.370 195 C HA 0.768 5.228 4.460 -0.000 0.000 0.354 195 C C 0.378 175.433 174.990 0.108 0.000 1.218 195 C CA -0.669 58.394 59.018 0.074 0.000 2.154 195 C CB 1.380 29.173 27.740 0.089 0.000 2.391 195 C HN 0.484 nan 8.230 nan 0.000 0.540 196 V N 2.543 122.549 119.914 0.153 0.000 2.483 196 V HA 0.408 4.528 4.120 -0.000 0.000 0.297 196 V C -0.090 176.120 176.094 0.193 0.000 1.027 196 V CA -0.132 62.284 62.300 0.193 0.000 0.855 196 V CB 1.792 33.706 31.823 0.151 0.000 0.995 196 V HN 1.000 nan 8.190 nan 0.000 0.424 197 T N 5.724 120.340 114.554 0.103 0.000 2.743 197 T HA 0.583 4.933 4.350 -0.000 0.000 0.292 197 T C -0.521 174.155 174.700 -0.039 0.000 0.972 197 T CA -0.024 62.142 62.100 0.110 0.000 0.967 197 T CB 0.187 69.104 68.868 0.082 0.000 0.926 197 T HN 0.285 nan 8.240 nan 0.000 0.459 198 F N 2.221 122.181 119.950 0.017 0.000 2.411 198 F HA 0.401 4.928 4.527 -0.001 0.000 0.350 198 F C 1.054 176.752 175.800 -0.170 0.000 1.114 198 F CA -0.637 57.286 58.000 -0.128 0.000 1.135 198 F CB 1.024 39.915 39.000 -0.183 0.000 1.120 198 F HN 0.389 nan 8.300 nan 0.000 0.495 199 S N 3.862 119.496 115.700 -0.111 0.000 2.541 199 S HA 0.666 5.135 4.470 -0.000 0.000 0.283 199 S C -0.859 173.575 174.600 -0.276 0.000 1.196 199 S CA -0.526 57.605 58.200 -0.115 0.000 1.062 199 S CB 0.772 63.919 63.200 -0.088 0.000 1.009 199 S HN 0.325 nan 8.310 nan 0.000 0.502 200 F N 1.321 121.171 119.950 -0.167 0.000 2.561 200 F HA 0.709 5.236 4.527 -0.001 0.000 0.321 200 F C -0.284 175.271 175.800 -0.409 0.000 1.065 200 F CA -0.769 57.179 58.000 -0.087 0.000 0.934 200 F CB 1.220 40.195 39.000 -0.042 0.000 1.215 200 F HN 0.464 nan 8.300 nan 0.000 0.471 201 F N -0.099 119.949 119.950 0.163 0.000 2.740 201 F HA 0.748 5.275 4.527 -0.001 0.000 0.357 201 F C 0.381 176.232 175.800 0.086 0.000 1.141 201 F CA -0.698 57.348 58.000 0.076 0.000 1.044 201 F CB 0.459 39.458 39.000 -0.002 0.000 1.430 201 F HN 0.502 nan 8.300 nan 0.000 0.518 219 S N 7.668 123.410 115.700 0.070 0.000 2.541 219 S HA 0.909 5.378 4.470 -0.000 0.000 0.280 219 S C -0.734 173.750 174.600 -0.193 0.000 1.112 219 S CA -0.653 57.409 58.200 -0.230 0.000 0.925 219 S CB 2.169 65.127 63.200 -0.404 0.000 1.067 219 S HN 0.652 nan 8.310 nan 0.000 0.479 220 I N -0.435 119.981 120.570 -0.258 0.000 2.828 220 I HA 0.704 4.874 4.170 -0.000 0.000 0.302 220 I C -1.313 174.643 176.117 -0.267 0.000 1.101 220 I CA -1.551 59.586 61.300 -0.272 0.000 1.031 220 I CB 1.720 39.449 38.000 -0.452 0.000 1.231 220 I HN 0.631 nan 8.210 nan 0.000 0.427 221 I N 2.905 123.305 120.570 -0.282 0.000 2.392 221 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 221 I C -0.332 175.600 176.117 -0.307 0.000 0.985 221 I CA -0.093 60.946 61.300 -0.435 0.000 1.221 221 I CB 1.221 38.972 38.000 -0.414 0.000 1.366 221 I HN 0.838 nan 8.210 nan 0.000 0.467 222 D N 5.178 125.378 120.400 -0.332 0.000 2.812 222 D HA -0.183 4.456 4.640 -0.000 0.000 0.237 222 D C -0.101 176.048 176.300 -0.252 0.000 1.162 222 D CA 0.661 54.441 54.000 -0.368 0.000 0.740 222 D CB -0.407 39.959 40.800 -0.724 0.000 1.000 222 D HN 0.687 nan 8.370 nan 0.000 0.416 223 A N 1.759 124.479 122.820 -0.167 0.000 2.531 223 A HA 0.442 4.762 4.320 -0.000 0.000 0.236 223 A C 1.337 178.865 177.584 -0.093 0.000 1.062 223 A CA 0.577 52.552 52.037 -0.102 0.000 0.760 223 A CB 0.200 19.175 19.000 -0.042 0.000 0.995 223 A HN 0.751 nan 8.150 nan 0.000 0.501 224 T N 0.740 115.250 114.554 -0.072 0.000 2.726 224 T HA 0.261 4.611 4.350 -0.000 0.000 0.294 224 T C 1.239 175.921 174.700 -0.031 0.000 1.013 224 T CA 0.167 62.236 62.100 -0.051 0.000 0.996 224 T CB 0.326 69.171 68.868 -0.040 0.000 1.016 224 T HN 0.780 nan 8.240 nan 0.000 0.529 225 L N 0.555 121.764 121.223 -0.025 0.000 2.017 225 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 225 L C 2.702 179.564 176.870 -0.012 0.000 1.073 225 L CA 1.804 56.629 54.840 -0.024 0.000 0.745 225 L CB -0.660 41.383 42.059 -0.026 0.000 0.894 225 L HN 0.743 nan 8.230 nan 0.000 0.432 226 K N -0.587 119.811 120.400 -0.005 0.000 2.057 226 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 226 K C 2.022 178.639 176.600 0.029 0.000 1.050 226 K CA 1.707 57.999 56.287 0.009 0.000 0.935 226 K CB -0.125 32.380 32.500 0.008 0.000 0.715 226 K HN 0.434 nan 8.250 nan 0.000 0.439 227 E N 0.654 120.869 120.200 0.024 0.000 2.058 227 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 227 E C 2.033 178.713 176.600 0.132 0.000 0.997 227 E CA 1.278 57.724 56.400 0.077 0.000 0.801 227 E CB 0.032 29.745 29.700 0.021 0.000 0.746 227 E HN 0.292 nan 8.360 nan 0.000 0.450 228 E N 0.674 120.899 120.200 0.042 0.000 2.085 228 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 228 E C 2.100 178.690 176.600 -0.016 0.000 0.994 228 E CA 0.815 57.215 56.400 -0.000 0.000 0.801 228 E CB -0.029 29.655 29.700 -0.026 0.000 0.743 228 E HN 0.224 nan 8.360 nan 0.000 0.453 229 L N 0.403 121.625 121.223 -0.002 0.000 2.191 229 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 229 L C 2.115 178.984 176.870 -0.001 0.000 1.103 229 L CA 0.665 55.499 54.840 -0.011 0.000 0.769 229 L CB -0.105 41.950 42.059 -0.006 0.000 0.908 229 L HN 0.241 nan 8.230 nan 0.000 0.438 230 L N -0.642 120.611 121.223 0.050 0.000 2.585 230 L HA 0.092 4.432 4.340 -0.000 0.000 0.226 230 L C 1.208 178.068 176.870 -0.017 0.000 1.113 230 L CA -0.334 54.566 54.840 0.099 0.000 0.876 230 L CB -0.340 41.855 42.059 0.227 0.000 1.072 230 L HN 0.266 nan 8.230 nan 0.000 0.468 231 R N -0.021 120.324 120.500 -0.259 0.000 2.734 231 R HA 0.003 4.342 4.340 -0.000 0.000 0.266 231 R C -0.185 175.843 176.300 -0.454 0.000 1.044 231 R CA 0.158 55.766 56.100 -0.820 0.000 1.128 231 R CB 0.441 30.395 30.300 -0.576 0.000 1.010 231 R HN -0.013 nan 8.270 nan 0.000 0.461 232 D N 0.487 120.602 120.400 -0.474 0.000 2.398 232 D HA 0.189 4.828 4.640 -0.000 0.000 0.210 232 D C 0.222 176.448 176.300 -0.122 0.000 1.094 232 D CA 0.630 54.511 54.000 -0.198 0.000 0.839 232 D CB 1.104 41.834 40.800 -0.117 0.000 0.963 232 D HN 0.740 nan 8.370 nan 0.000 0.506 233 G N 0.066 108.804 108.800 -0.104 0.000 2.616 233 G HA2 0.460 4.420 3.960 -0.000 0.000 0.294 233 G HA3 0.460 4.420 3.960 -0.000 0.000 0.294 233 G C -1.462 173.522 174.900 0.140 0.000 1.489 233 G CA -0.544 44.558 45.100 0.003 0.000 0.836 233 G HN -0.065 nan 8.290 nan 0.000 0.527 234 V N -0.009 119.986 119.914 0.134 0.000 2.735 234 V HA 0.885 5.004 4.120 -0.000 0.000 0.310 234 V C -0.399 175.832 176.094 0.229 0.000 1.061 234 V CA -0.983 61.435 62.300 0.197 0.000 0.913 234 V CB 1.661 33.542 31.823 0.097 0.000 1.005 234 V HN 1.112 nan 8.190 nan 0.000 0.428 235 L N 2.251 123.674 121.223 0.334 0.000 2.493 235 L HA 0.849 5.189 4.340 -0.000 0.000 0.265 235 L C -0.833 176.217 176.870 0.301 0.000 0.954 235 L CA 0.053 55.060 54.840 0.277 0.000 0.844 235 L CB 2.457 44.703 42.059 0.312 0.000 1.302 235 L HN 0.807 nan 8.230 nan 0.000 0.405 236 T N 4.216 118.895 114.554 0.209 0.000 2.906 236 T HA 0.600 4.949 4.350 -0.000 0.000 0.302 236 T C -1.195 173.608 174.700 0.172 0.000 1.002 236 T CA -0.294 61.934 62.100 0.212 0.000 0.988 236 T CB 0.793 69.752 68.868 0.151 0.000 0.972 236 T HN 0.385 nan 8.240 nan 0.000 0.447 237 V N 5.824 125.869 119.914 0.218 0.000 2.394 237 V HA 0.524 4.644 4.120 -0.000 0.000 0.282 237 V C 0.478 176.655 176.094 0.138 0.000 1.031 237 V CA -0.595 61.800 62.300 0.158 0.000 0.881 237 V CB 1.643 33.578 31.823 0.186 0.000 0.982 237 V HN 0.963 nan 8.190 nan 0.000 0.451 238 T N 6.896 121.507 114.554 0.095 0.000 2.797 238 T HA 0.794 5.143 4.350 -0.000 0.000 0.279 238 T C -0.454 174.289 174.700 0.072 0.000 0.991 238 T CA -0.378 61.768 62.100 0.077 0.000 0.979 238 T CB 1.101 70.007 68.868 0.063 0.000 0.943 238 T HN 0.397 nan 8.240 nan 0.000 0.444 239 L N 2.766 124.030 121.223 0.068 0.000 2.409 239 L HA 0.642 4.982 4.340 -0.000 0.000 0.255 239 L C -0.558 176.347 176.870 0.058 0.000 1.027 239 L CA -1.378 53.514 54.840 0.086 0.000 0.834 239 L CB 2.087 44.238 42.059 0.152 0.000 1.426 239 L HN 0.638 nan 8.230 nan 0.000 0.411 240 N N -0.792 117.955 118.700 0.079 0.000 2.471 240 N HA 0.272 5.012 4.740 -0.000 0.000 0.288 240 N C 0.031 175.606 175.510 0.108 0.000 1.220 240 N CA -1.062 52.021 53.050 0.055 0.000 0.893 240 N CB 1.371 39.885 38.487 0.045 0.000 1.256 240 N HN 0.582 nan 8.380 nan 0.000 0.534 241 K N -0.363 120.068 120.400 0.051 0.000 2.280 241 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 241 K C 0.566 177.294 176.600 0.214 0.000 1.047 241 K CA 0.820 57.156 56.287 0.081 0.000 0.942 241 K CB -0.125 32.373 32.500 -0.004 0.000 0.739 241 K HN 0.447 nan 8.250 nan 0.000 0.457 242 N N 1.122 119.905 118.700 0.137 0.000 2.609 242 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 242 N C 0.001 175.577 175.510 0.110 0.000 1.157 242 N CA 0.635 53.749 53.050 0.107 0.000 0.918 242 N CB 0.033 38.557 38.487 0.062 0.000 0.978 242 N HN 0.263 nan 8.380 nan 0.000 0.448 243 R N -0.338 120.276 120.500 0.189 0.000 3.686 243 R HA -0.130 4.209 4.340 -0.000 0.000 0.474 243 R C -1.124 175.203 176.300 0.046 0.000 0.959 243 R CA 0.673 56.826 56.100 0.089 0.000 1.229 243 R CB -1.429 28.830 30.300 -0.067 0.000 1.907 243 R HN 0.435 nan 8.270 nan 0.000 0.511 244 E N 0.654 120.895 120.200 0.069 0.000 2.249 244 E HA 0.326 4.676 4.350 -0.000 0.000 0.280 244 E C -0.121 176.511 176.600 0.054 0.000 1.016 244 E CA -0.703 55.722 56.400 0.043 0.000 0.830 244 E CB 1.884 31.604 29.700 0.034 0.000 1.081 244 E HN -0.069 nan 8.360 nan 0.000 0.395 245 V N 4.209 124.143 119.914 0.033 0.000 2.397 245 V HA -0.061 4.058 4.120 -0.000 0.000 0.262 245 V C 1.172 177.287 176.094 0.035 0.000 1.047 245 V CA -0.008 62.313 62.300 0.035 0.000 1.003 245 V CB 0.708 32.538 31.823 0.013 0.000 1.037 245 V HN 0.672 nan 8.190 nan 0.000 0.480 246 V N 3.599 123.540 119.914 0.044 0.000 2.453 246 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 246 V C 0.831 176.948 176.094 0.039 0.000 1.048 246 V CA 1.678 64.003 62.300 0.041 0.000 1.049 246 V CB -0.170 31.679 31.823 0.044 0.000 0.672 246 V HN 1.027 nan 8.190 nan 0.000 0.457 247 Q N -2.215 117.610 119.800 0.042 0.000 2.574 247 Q HA 0.581 4.921 4.340 -0.000 0.000 0.265 247 Q C -1.732 174.294 176.000 0.044 0.000 0.975 247 Q CA -0.809 55.017 55.803 0.039 0.000 0.923 247 Q CB 1.216 29.979 28.738 0.042 0.000 1.518 247 Q HN 0.021 nan 8.270 nan 0.000 0.401 248 V N 1.727 121.662 119.914 0.036 0.000 2.735 248 V HA 0.918 5.037 4.120 -0.000 0.000 0.310 248 V C -0.478 175.637 176.094 0.035 0.000 1.061 248 V CA -0.400 61.922 62.300 0.038 0.000 0.913 248 V CB 2.544 34.378 31.823 0.018 0.000 1.005 248 V HN 1.019 nan 8.190 nan 0.000 0.428 249 S N 4.068 119.796 115.700 0.047 0.000 2.677 249 S HA 0.607 5.077 4.470 -0.000 0.000 0.283 249 S C -1.027 173.597 174.600 0.040 0.000 1.159 249 S CA -0.681 57.543 58.200 0.040 0.000 1.001 249 S CB 1.157 64.385 63.200 0.047 0.000 1.032 249 S HN 0.620 nan 8.310 nan 0.000 0.487 250 K N 2.443 122.852 120.400 0.015 0.000 2.615 250 K HA 0.663 4.983 4.320 -0.000 0.000 0.249 250 K C -1.870 174.720 176.600 -0.017 0.000 0.977 250 K CA -0.416 55.870 56.287 -0.003 0.000 0.833 250 K CB 1.639 34.121 32.500 -0.031 0.000 1.208 250 K HN 0.706 nan 8.250 nan 0.000 0.443 251 A N 2.909 125.719 122.820 -0.017 0.000 2.375 251 A HA 0.723 5.043 4.320 -0.000 0.000 0.295 251 A C 0.267 177.832 177.584 -0.031 0.000 1.066 251 A CA 0.118 52.142 52.037 -0.022 0.000 0.722 251 A CB 1.021 20.014 19.000 -0.011 0.000 1.206 251 A HN 1.011 nan 8.150 nan 0.000 0.435 252 G N 1.618 110.393 108.800 -0.042 0.000 2.598 252 G HA2 0.111 4.071 3.960 -0.000 0.000 0.269 252 G HA3 0.111 4.071 3.960 -0.000 0.000 0.269 252 G C 1.005 175.861 174.900 -0.072 0.000 1.289 252 G CA 0.567 45.636 45.100 -0.051 0.000 0.926 252 G HN 1.900 nan 8.290 nan 0.000 0.567 253 G N -0.841 107.912 108.800 -0.078 0.000 2.664 253 G HA2 0.393 4.352 3.960 -0.000 0.000 0.216 253 G HA3 0.393 4.352 3.960 -0.000 0.000 0.216 253 G C 0.987 175.833 174.900 -0.090 0.000 1.243 253 G CA 0.198 45.257 45.100 -0.069 0.000 0.859 253 G HN 0.904 nan 8.290 nan 0.000 0.574 254 L N 3.171 124.326 121.223 -0.114 0.000 2.700 254 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 254 L C -1.952 174.808 176.870 -0.184 0.000 1.176 254 L CA -1.160 53.597 54.840 -0.139 0.000 0.961 254 L CB 0.486 42.449 42.059 -0.159 0.000 1.249 254 L HN 0.144 nan 8.230 nan 0.000 0.487 255 P HA 0.045 nan 4.420 nan 0.000 0.268 255 P C -0.527 176.679 177.300 -0.158 0.000 1.204 255 P CA 0.144 63.169 63.100 -0.125 0.000 0.768 255 P CB 0.673 32.326 31.700 -0.078 0.000 0.842 256 M N 2.462 121.955 119.600 -0.177 0.000 2.393 256 M HA 0.322 4.801 4.480 -0.000 0.000 0.316 256 M C -0.659 175.572 176.300 -0.114 0.000 1.087 256 M CA -0.807 54.373 55.300 -0.200 0.000 0.937 256 M CB 1.800 34.203 32.600 -0.330 0.000 1.668 256 M HN 0.206 nan 8.290 nan 0.000 0.438 257 D N 2.549 122.905 120.400 -0.074 0.000 2.362 257 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 257 D C 0.852 177.130 176.300 -0.037 0.000 1.132 257 D CA 0.567 54.543 54.000 -0.039 0.000 0.907 257 D CB 1.792 42.585 40.800 -0.013 0.000 1.195 257 D HN 0.818 nan 8.370 nan 0.000 0.429 258 A N 3.485 126.289 122.820 -0.027 0.000 1.917 258 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 258 A C 2.144 179.721 177.584 -0.012 0.000 1.182 258 A CA 1.347 53.370 52.037 -0.022 0.000 0.633 258 A CB -0.385 18.606 19.000 -0.014 0.000 0.819 258 A HN 0.584 nan 8.150 nan 0.000 0.448 259 L N -0.323 120.901 121.223 0.003 0.000 2.093 259 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 259 L C 2.639 179.526 176.870 0.029 0.000 1.085 259 L CA 2.263 57.117 54.840 0.023 0.000 0.755 259 L CB -1.020 41.057 42.059 0.030 0.000 0.904 259 L HN 0.402 nan 8.230 nan 0.000 0.435 260 T N -0.813 113.753 114.554 0.020 0.000 2.951 260 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 260 T C 2.202 176.900 174.700 -0.003 0.000 1.073 260 T CA 1.406 63.528 62.100 0.037 0.000 1.134 260 T CB -0.607 68.294 68.868 0.055 0.000 0.884 260 T HN 0.303 nan 8.240 nan 0.000 0.479 261 L N 1.229 122.429 121.223 -0.039 0.000 2.005 261 L HA 0.142 4.481 4.340 -0.000 0.000 0.207 261 L C 2.763 179.577 176.870 -0.093 0.000 1.072 261 L CA 1.707 56.501 54.840 -0.077 0.000 0.744 261 L CB -1.630 40.388 42.059 -0.070 0.000 0.895 261 L HN 0.205 nan 8.230 nan 0.000 0.433 262 M N -0.602 118.961 119.600 -0.061 0.000 2.082 262 M HA -0.223 4.256 4.480 -0.000 0.000 0.258 262 M C 2.266 178.541 176.300 -0.041 0.000 1.069 262 M CA 2.168 57.415 55.300 -0.089 0.000 1.102 262 M CB -1.198 31.403 32.600 0.001 0.000 1.336 262 M HN 0.600 nan 8.290 nan 0.000 0.404 263 K N -0.399 120.040 120.400 0.064 0.000 2.063 263 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 263 K C 2.102 178.752 176.600 0.083 0.000 1.048 263 K CA 1.649 58.021 56.287 0.142 0.000 0.928 263 K CB -0.032 32.538 32.500 0.116 0.000 0.713 263 K HN 0.376 nan 8.250 nan 0.000 0.442 264 C N 0.103 119.348 119.300 -0.091 0.000 2.446 264 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 264 C C 2.904 177.829 174.990 -0.108 0.000 1.275 264 C CA 0.395 59.208 59.018 -0.342 0.000 1.727 264 C CB -0.909 26.314 27.740 -0.862 0.000 2.010 264 C HN 0.630 nan 8.230 nan 0.000 0.486 265 C N -0.379 118.845 119.300 -0.127 0.000 2.422 265 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 265 C C 2.410 177.401 174.990 0.001 0.000 1.305 265 C CA 1.113 60.082 59.018 -0.083 0.000 1.757 265 C CB -1.757 25.861 27.740 -0.203 0.000 1.962 265 C HN 0.700 nan 8.230 nan 0.000 0.499 266 H N 0.276 119.414 119.070 0.113 0.000 2.284 266 H HA -0.086 4.470 4.556 -0.001 0.000 0.304 266 H C 2.269 177.715 175.328 0.198 0.000 1.069 266 H CA 1.473 57.604 56.048 0.138 0.000 1.327 266 H CB -0.145 29.667 29.762 0.084 0.000 1.387 266 H HN 0.503 nan 8.280 nan 0.000 0.498 267 E N 0.699 121.099 120.200 0.334 0.000 2.086 267 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 267 E C 2.422 179.206 176.600 0.306 0.000 1.012 267 E CA 0.939 57.528 56.400 0.314 0.000 0.812 267 E CB -0.183 29.747 29.700 0.383 0.000 0.743 267 E HN 0.503 nan 8.360 nan 0.000 0.453 268 A N 0.861 123.908 122.820 0.379 0.000 1.865 268 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 268 A C 2.055 179.741 177.584 0.170 0.000 1.191 268 A CA 1.690 53.900 52.037 0.287 0.000 0.623 268 A CB -0.986 18.228 19.000 0.356 0.000 0.826 268 A HN 0.425 nan 8.150 nan 0.000 0.444 269 Y N 1.042 121.406 120.300 0.106 0.000 2.053 269 Y HA -0.277 4.273 4.550 -0.001 0.000 0.277 269 Y C 2.927 178.856 175.900 0.050 0.000 1.159 269 Y CA 2.359 60.499 58.100 0.067 0.000 1.125 269 Y CB -0.722 37.788 38.460 0.083 0.000 0.969 269 Y HN 0.351 nan 8.280 nan 0.000 0.492 270 S N 0.249 116.075 115.700 0.210 0.000 2.399 270 S HA -0.297 4.172 4.470 -0.000 0.000 0.235 270 S C 1.964 176.519 174.600 -0.076 0.000 1.063 270 S CA 2.190 60.438 58.200 0.080 0.000 1.070 270 S CB -0.881 62.409 63.200 0.150 0.000 0.904 270 S HN 0.552 nan 8.310 nan 0.000 0.456 271 I N 0.902 121.427 120.570 -0.075 0.000 2.142 271 I HA -0.169 4.000 4.170 -0.000 0.000 0.240 271 I C 2.368 178.327 176.117 -0.263 0.000 1.078 271 I CA 1.622 62.828 61.300 -0.155 0.000 1.343 271 I CB -0.572 37.319 38.000 -0.182 0.000 1.046 271 I HN 0.349 nan 8.210 nan 0.000 0.405 272 I N 0.834 121.222 120.570 -0.303 0.000 2.248 272 I HA -0.326 3.843 4.170 -0.000 0.000 0.248 272 I C 2.492 178.408 176.117 -0.335 0.000 1.107 272 I CA 1.530 62.635 61.300 -0.326 0.000 1.373 272 I CB -0.473 37.344 38.000 -0.306 0.000 1.055 272 I HN 0.313 nan 8.210 nan 0.000 0.418 273 E N 1.004 120.941 120.200 -0.438 0.000 2.033 273 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 273 E C 2.195 178.693 176.600 -0.171 0.000 1.011 273 E CA 1.642 57.867 56.400 -0.292 0.000 0.815 273 E CB -0.120 29.434 29.700 -0.243 0.000 0.755 273 E HN 0.453 nan 8.360 nan 0.000 0.451 274 K N 0.371 120.679 120.400 -0.154 0.000 2.044 274 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 274 K C 2.200 178.734 176.600 -0.108 0.000 1.049 274 K CA 1.474 57.699 56.287 -0.104 0.000 0.927 274 K CB -0.252 32.196 32.500 -0.088 0.000 0.713 274 K HN 0.173 nan 8.250 nan 0.000 0.443 275 I N 0.789 121.263 120.570 -0.159 0.000 2.315 275 I HA -0.219 3.950 4.170 -0.000 0.000 0.248 275 I C 2.072 178.127 176.117 -0.104 0.000 1.117 275 I CA 1.110 62.319 61.300 -0.151 0.000 1.404 275 I CB -0.441 37.409 38.000 -0.249 0.000 1.071 275 I HN 0.201 nan 8.210 nan 0.000 0.419 276 T N 0.057 114.544 114.554 -0.111 0.000 2.777 276 T HA -0.141 4.208 4.350 -0.000 0.000 0.266 276 T C 1.434 176.109 174.700 -0.041 0.000 1.040 276 T CA 1.419 63.477 62.100 -0.070 0.000 1.141 276 T CB -0.274 68.546 68.868 -0.080 0.000 0.868 276 T HN 0.284 nan 8.240 nan 0.000 0.444 277 D N 1.336 121.708 120.400 -0.047 0.000 2.117 277 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 277 D C 2.385 178.678 176.300 -0.011 0.000 0.982 277 D CA 0.920 54.905 54.000 -0.025 0.000 0.828 277 D CB -0.386 40.398 40.800 -0.027 0.000 0.967 277 D HN 0.426 nan 8.370 nan 0.000 0.464 278 Q N 0.045 119.833 119.800 -0.020 0.000 2.077 278 Q HA -0.141 4.198 4.340 -0.000 0.000 0.206 278 Q C 2.400 178.412 176.000 0.020 0.000 0.989 278 Q CA 1.016 56.816 55.803 -0.005 0.000 0.853 278 Q CB -0.153 28.572 28.738 -0.022 0.000 0.907 278 Q HN 0.353 nan 8.270 nan 0.000 0.418 279 I N 0.230 120.810 120.570 0.017 0.000 2.252 279 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 279 I C 2.113 178.287 176.117 0.094 0.000 1.102 279 I CA 0.926 62.263 61.300 0.061 0.000 1.385 279 I CB -0.138 37.887 38.000 0.041 0.000 1.064 279 I HN 0.205 nan 8.210 nan 0.000 0.414 280 L N -0.060 121.193 121.223 0.049 0.000 2.027 280 L HA -0.237 4.103 4.340 -0.000 0.000 0.206 280 L C 2.673 179.568 176.870 0.042 0.000 1.074 280 L CA 1.273 56.137 54.840 0.040 0.000 0.745 280 L CB -0.504 41.565 42.059 0.017 0.000 0.898 280 L HN 0.245 nan 8.230 nan 0.000 0.433 281 Q N 0.499 120.322 119.800 0.039 0.000 2.084 281 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 281 Q C 2.119 178.156 176.000 0.062 0.000 0.978 281 Q CA 1.775 57.600 55.803 0.037 0.000 0.844 281 Q CB -0.310 28.445 28.738 0.027 0.000 0.898 281 Q HN 0.446 nan 8.270 nan 0.000 0.426 282 L N -0.390 120.897 121.223 0.108 0.000 2.201 282 L HA -0.123 4.216 4.340 -0.000 0.000 0.212 282 L C 2.159 179.152 176.870 0.205 0.000 1.105 282 L CA 0.537 55.495 54.840 0.198 0.000 0.775 282 L CB -0.287 41.930 42.059 0.264 0.000 0.913 282 L HN 0.292 nan 8.230 nan 0.000 0.440 283 L N -0.308 120.979 121.223 0.107 0.000 1.988 283 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 283 L C 2.661 179.505 176.870 -0.043 0.000 1.071 283 L CA 1.352 56.144 54.840 -0.080 0.000 0.744 283 L CB -0.565 41.477 42.059 -0.027 0.000 0.893 283 L HN 0.199 nan 8.230 nan 0.000 0.433 284 K N 0.465 120.863 120.400 -0.004 0.000 2.127 284 K HA -0.249 4.070 4.320 -0.000 0.000 0.208 284 K C 1.877 178.476 176.600 -0.002 0.000 1.047 284 K CA 1.850 58.134 56.287 -0.005 0.000 0.927 284 K CB 0.012 32.513 32.500 0.002 0.000 0.716 284 K HN 0.366 nan 8.250 nan 0.000 0.450 285 E N -0.080 120.128 120.200 0.013 0.000 2.158 285 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 285 E C 1.617 178.225 176.600 0.012 0.000 0.982 285 E CA 1.200 57.611 56.400 0.017 0.000 0.823 285 E CB 0.009 29.730 29.700 0.036 0.000 0.766 285 E HN 0.406 nan 8.360 nan 0.000 0.468 286 D N 0.086 120.485 120.400 -0.001 0.000 2.097 286 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 286 D C 2.058 178.356 176.300 -0.002 0.000 0.984 286 D CA 1.176 55.165 54.000 -0.019 0.000 0.826 286 D CB 0.005 40.705 40.800 -0.168 0.000 0.973 286 D HN -0.103 nan 8.370 nan 0.000 0.460 287 S N -0.804 114.891 115.700 -0.008 0.000 2.382 287 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 287 S C 1.743 176.345 174.600 0.003 0.000 1.027 287 S CA 1.135 59.342 58.200 0.012 0.000 0.991 287 S CB -0.281 62.913 63.200 -0.009 0.000 0.823 287 S HN 0.295 nan 8.310 nan 0.000 0.469 288 E N 0.635 120.829 120.200 -0.009 0.000 2.051 288 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 288 E C 2.150 178.732 176.600 -0.030 0.000 0.991 288 E CA 1.015 57.401 56.400 -0.022 0.000 0.799 288 E CB -0.120 29.566 29.700 -0.024 0.000 0.748 288 E HN 0.386 nan 8.360 nan 0.000 0.449 289 K N 0.802 121.190 120.400 -0.019 0.000 2.152 289 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 289 K C 1.963 178.552 176.600 -0.019 0.000 1.048 289 K CA 1.125 57.399 56.287 -0.022 0.000 0.933 289 K CB 0.106 32.602 32.500 -0.006 0.000 0.721 289 K HN -0.029 nan 8.250 nan 0.000 0.447 290 R N -0.188 120.311 120.500 -0.002 0.000 2.200 290 R HA 0.074 4.414 4.340 -0.000 0.000 0.208 290 R C 0.186 176.498 176.300 0.020 0.000 1.033 290 R CA 0.519 56.625 56.100 0.011 0.000 1.000 290 R CB 0.230 30.553 30.300 0.039 0.000 0.906 290 R HN 0.114 nan 8.270 nan 0.000 0.462 291 N N 0.673 119.376 118.700 0.006 0.000 2.818 291 N HA 0.071 4.811 4.740 -0.000 0.000 0.301 291 N C 0.663 176.149 175.510 -0.040 0.000 1.821 291 N CA 0.073 53.129 53.050 0.010 0.000 0.930 291 N CB 1.444 39.941 38.487 0.017 0.000 1.263 291 N HN 0.123 nan 8.380 nan 0.000 0.487 292 K N 0.189 120.528 120.400 -0.102 0.000 2.077 292 K HA -0.184 4.136 4.320 -0.000 0.000 0.213 292 K C 0.722 177.075 176.600 -0.412 0.000 1.051 292 K CA 1.566 57.659 56.287 -0.324 0.000 0.929 292 K CB -0.968 31.224 32.500 -0.514 0.000 0.715 292 K HN 0.390 nan 8.250 nan 0.000 0.451 293 Y N -0.438 119.863 120.300 0.002 0.000 2.774 293 Y HA 0.554 5.104 4.550 -0.000 0.000 0.305 293 Y C 2.153 178.052 175.900 -0.001 0.000 1.067 293 Y CA -0.743 57.357 58.100 0.000 0.000 1.304 293 Y CB -0.323 38.137 38.460 -0.000 0.000 1.209 293 Y HN 0.283 nan 8.280 nan 0.000 0.543 294 A N 0.704 123.571 122.820 0.079 0.000 1.892 294 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 294 A C 2.500 180.117 177.584 0.054 0.000 1.188 294 A CA 2.132 54.201 52.037 0.053 0.000 0.631 294 A CB -0.945 18.066 19.000 0.018 0.000 0.822 294 A HN 0.516 nan 8.150 nan 0.000 0.447 295 A N 0.662 123.514 122.820 0.053 0.000 1.884 295 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 295 A C 2.297 179.911 177.584 0.050 0.000 1.197 295 A CA 2.593 54.657 52.037 0.045 0.000 0.637 295 A CB -0.838 18.189 19.000 0.044 0.000 0.827 295 A HN 0.888 nan 8.150 nan 0.000 0.450 296 M N -1.511 118.135 119.600 0.076 0.000 2.557 296 M HA 0.182 4.662 4.480 -0.000 0.000 0.259 296 M C 1.088 177.408 176.300 0.034 0.000 1.086 296 M CA 1.310 56.641 55.300 0.052 0.000 1.096 296 M CB -0.385 32.247 32.600 0.053 0.000 1.424 296 M HN 0.251 nan 8.290 nan 0.000 0.488 297 L N 1.403 122.650 121.223 0.040 0.000 2.607 297 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 297 L C 0.671 177.549 176.870 0.014 0.000 1.123 297 L CA -0.229 54.626 54.840 0.025 0.000 0.890 297 L CB -0.315 41.765 42.059 0.034 0.000 1.103 297 L HN 0.362 nan 8.230 nan 0.000 0.468 298 T N -3.450 111.112 114.554 0.013 0.000 2.870 298 T HA 0.159 4.509 4.350 -0.000 0.000 0.300 298 T C 1.126 175.827 174.700 0.002 0.000 0.989 298 T CA -0.392 61.711 62.100 0.005 0.000 1.139 298 T CB 1.898 70.769 68.868 0.005 0.000 0.920 298 T HN -0.014 nan 8.240 nan 0.000 0.537 299 S N 1.425 117.125 115.700 -0.001 0.000 2.356 299 S HA 0.020 4.490 4.470 -0.000 0.000 0.219 299 S C 0.924 175.523 174.600 -0.002 0.000 1.036 299 S CA 0.247 58.446 58.200 -0.002 0.000 0.965 299 S CB -0.198 63.000 63.200 -0.004 0.000 0.864 299 S HN 0.898 nan 8.310 nan 0.000 0.471 300 E N 2.855 123.053 120.200 -0.003 0.000 1.932 300 E HA 0.081 4.431 4.350 -0.000 0.000 0.275 300 E C -1.127 175.471 176.600 -0.002 0.000 1.159 300 E CA -0.260 56.138 56.400 -0.004 0.000 0.905 300 E CB -0.025 29.672 29.700 -0.005 0.000 1.059 300 E HN 0.269 nan 8.360 nan 0.000 0.400 301 N N 2.539 121.238 118.700 -0.001 0.000 2.362 301 N HA 0.306 5.046 4.740 -0.000 0.000 0.298 301 N C -0.653 174.856 175.510 -0.000 0.000 1.048 301 N CA -0.492 52.558 53.050 -0.000 0.000 0.858 301 N CB 1.921 40.408 38.487 0.001 0.000 1.218 301 N HN 0.396 nan 8.380 nan 0.000 0.488 302 A N 2.097 124.917 122.820 -0.000 0.000 2.386 302 A HA 0.430 4.750 4.320 -0.000 0.000 0.248 302 A C 0.546 178.130 177.584 0.000 0.000 1.082 302 A CA -0.200 51.837 52.037 -0.000 0.000 0.789 302 A CB 0.490 19.490 19.000 -0.000 0.000 1.025 302 A HN 0.662 nan 8.150 nan 0.000 0.490 303 R N 0.000 120.500 120.500 -0.000 0.000 2.786 303 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 303 R CA 0.000 56.100 56.100 0.000 0.000 0.921 303 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 303 R HN 0.000 nan 8.270 nan 0.000 0.535